Peak 1 from n15no.peaks (4.55, 7.82, 127.51 ppm; 3.04 A): 2 out of 6 assignments used, quality = 0.75: * HA TYR 101 + H VAL 102 OK 71 100 - 71 - 3.6=61, 3.0/1516=8, 3.0/86=8, 3.0/1783=4...(7) HA TYR 101 + H VAL 302 OK 14 100 - 14 - 3.0/1516=3, 3.0/1517=3, 3.0/86=2, 5.3/5=2...(7) HA LEU 45 - H VAL 302 lone 1 99 - 1 - HA LEU 45 - H VAL 102 lone 1 99 - 1 - HA MET 98 - H VAL 102 lone 0 100 - 0 - HA MET 98 - H VAL 302 lone 0 100 - 0 - Peak 2 from n15no.peaks (0.86, 7.82, 127.51 ppm; 3.80 A): 2 out of 8 assignments used, quality = 0.96: * QG2 VAL 102 + H VAL 102 OK 86 89 - 96 - 3.9=94, 2.1/2497=15, 6.1/1=9, 6.3/1516=6...(6) QG1 VAL 102 + H VAL 102 OK 69 72 - 96 - 3.9=94, 2.1/2497=15, 6.1/1=9, 6.3/1516=6...(6) QG2 VAL 102 - H VAL 302 OK 33 89 - 38 - 2.1/4=7, 2.1/2495=7, 3.2/5=6, ~113=4...(13) QG1 VAL 102 - H VAL 302 OK 25 72 - 36 - 2.1/4=7, 3.2/5=6, 2495=5, 113/3.0=5...(12) HB2 LEU 45 - H VAL 302 lone 2 92 - 2 - HB2 LEU 45 - H VAL 102 lone 2 92 - 2 - QD2 LEU 54 - H VAL 302 lone 1 77 - 1 - QD2 LEU 54 - H VAL 102 lone 1 77 - 1 - Peak 3 from n15no.peaks (7.84, 7.82, 127.51 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * H VAL 102 + H VAL 102 OK 91 91 - 100 Peak 4 from n15no.peaks (1.90, 7.82, 127.51 ppm; 4.01 A): 1 out of 26 assignments used, quality = 0.99: * HB VAL 102 + H VAL 102 OK 99 99 - 100 - 3.9=100 HB VAL 102 - H VAL 302 OK 43 99 - 45 - 2497=8, 2.1/2495=7, 607/3.0=7, 3.0/5=7...(13) HB2 GLU 40 - H VAL 302 lone 7 100 - 7 - 199/3.0=1 HB2 GLU 40 - H VAL 102 lone 7 100 - 6 - 199/2.9=1 HB2 ARG 78 - H VAL 302 lone 4 99 - 4 - 114/4.0=2, 199/3.0=1 HB2 ARG 78 - H VAL 102 lone 4 99 - 4 - 114/3.9=2 HB3 LYS 77 - H VAL 302 lone 3 96 - 3 - ~1931=1 HB3 LYS 77 - H VAL 102 lone 3 96 - 3 - HB3 HIS 75 - H VAL 302 lone 2 98 - 2 - 4.0/6=1 HB3 HIS 75 - H VAL 102 lone 2 98 - 2 - 4.0/6=1 HB3 GLU 85 - H VAL 302 lone 2 99 - 2 - 8.7/6=1 HB3 GLU 85 - H VAL 102 lone 2 99 - 2 - 8.7/6=1 HB2 LYS 80 - H VAL 102 lone 2 86 - 2 - HB3 LYS 80 - H VAL 102 lone 2 86 - 2 - HB2 LYS 80 - H VAL 302 lone 2 86 - 2 - HB3 LYS 80 - H VAL 302 lone 2 86 - 2 - HG3 PRO 37 - H VAL 302 lone 2 86 - 2 - HG3 PRO 37 - H VAL 102 lone 2 86 - 2 - HB3 LYS 67 - H VAL 302 lone 1 100 - 1 - HB3 LYS 67 - H VAL 102 lone 1 100 - 1 - HB3 LYS 76 - H VAL 302 lone 1 100 - 1 - HB3 LYS 76 - H VAL 102 lone 1 100 - 1 - HB3 LYS 73 - H VAL 102 lone 1 92 - 1 - HB3 LYS 73 - H VAL 302 lone 1 92 - 1 - HB3 ARG 94 - H VAL 302 lone 0 56 - 1 - HB3 ARG 94 - H VAL 102 lone 0 56 - 1 - Peak 5 from n15no.peaks (4.29, 7.82, 127.51 ppm; 4.04 A): 2 out of 12 assignments used, quality = 1.00: * HA VAL 102 + H VAL 102 OK 99 99 - 100 - 2.9=100 HA VAL 102 + H VAL 302 OK 46 99 - 47 - 3.0/4=7, 2222=6, 3.2/2495=6, 607/3.9=6...(16) HA GLU 40 - H VAL 302 lone 6 99 - 6 - 3.0/4=1 HA GLU 40 - H VAL 102 lone 6 99 - 6 - 3.0/4=1 HA ALA 39 - H VAL 102 lone 6 91 - 6 - 2315/4.6=1 HA ALA 39 - H VAL 302 lone 6 91 - 6 - 2315/4.6=1 HA LEU 82 - H VAL 302 lone 5 100 - 5 - 113/4.0=1 HA LEU 82 - H VAL 102 lone 5 100 - 5 - 113/3.9=1 HA PRO 43 - H VAL 102 lone 2 77 - 2 - HA PRO 43 - H VAL 302 lone 1 77 - 2 - HA ALA 96 - H VAL 302 lone 1 86 - 1 - HA ALA 96 - H VAL 102 lone 1 86 - 1 - Peak 6 from n15no.peaks (7.10, 7.82, 127.51 ppm; 4.39 A): 0 out of 6 assignments used, low quality = 0.00: QD TYR 87 - H VAL 302 poor 9 89 - 10 - 85/4.6=5, 2.5/1516=2, 78/4.6=2 QD TYR 87 - H VAL 102 lone 9 89 - 10 - 85/4.6=4, 2.5/1516=2, 78/4.4=2 QD PHE 60 - H VAL 102 poor 9 77 - 11 - 85/4.6=5, 2558/4.4=3 QD PHE 60 - H VAL 302 poor 9 77 - 11 - 85/4.6=5, 2558/4.6=3 HD2 HIS 75 - H VAL 302 lone 2 91 - 2 - HD2 HIS 75 - H VAL 102 lone 2 91 - 2 - Peak 7 from n15no.peaks (4.46, 8.33, 126.02 ppm; 3.27 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8 from n15no.peaks (8.34, 8.33, 126.02 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 9 from n15no.peaks (1.40, 8.33, 126.02 ppm; 3.46 A): 0 out of 0 assignments used, low quality = 0.00: Peak 10 from n15no.peaks (3.88, 8.33, 126.02 ppm; 4.14 A): 0 out of 0 assignments used, low quality = 0.00: Peak 11 from n15no.peaks (4.36, 8.33, 126.02 ppm; 3.98 A): 0 out of 0 assignments used, low quality = 0.00: Peak 12 from n15no.peaks (4.77, 8.33, 126.02 ppm; 4.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 13 from n15no.peaks (4.36, 8.26, 125.37 ppm; 3.52 A): 0 out of 0 assignments used, low quality = 0.00: Peak 14 from n15no.peaks (8.28, 8.26, 125.37 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 15 from n15no.peaks (1.38, 8.26, 125.37 ppm; 4.02 A): 0 out of 0 assignments used, low quality = 0.00: Peak 16 from n15no.peaks (4.25, 8.26, 125.37 ppm; 3.80 A): 0 out of 0 assignments used, low quality = 0.00: Peak 17 from n15no.peaks (1.62, 8.26, 125.37 ppm; 4.51 A): 0 out of 0 assignments used, low quality = 0.00: Peak 18 from n15no.peaks (4.26, 8.26, 124.80 ppm; 3.03 A): 0 out of 0 assignments used, low quality = 0.00: Peak 19 from n15no.peaks (1.40, 8.26, 124.80 ppm; 3.33 A): 0 out of 0 assignments used, low quality = 0.00: Peak 20 from n15no.peaks (8.28, 8.26, 124.80 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 21 from n15no.peaks (1.78, 8.26, 124.80 ppm; 4.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 23 from n15no.peaks (4.74, 8.26, 124.80 ppm; 4.55 A): 0 out of 0 assignments used, low quality = 0.00: Peak 33 from n15no.peaks (4.30, 7.86, 123.93 ppm; 3.61 A): 2 out of 12 assignments used, quality = 0.99: * HA ALA 39 + H ALA 39 OK 97 97 - 100 - 3.0=100 HA GLU 40 + H ALA 39 OK 51 99 - 52 - 6.2=19, 3.0/276=15, 280/2.9=7, ~2315=7...(11) HA ALA 39 - H ALA 239 OK 43 97 - 45 - 2316=8, 2.1/35=7, 3.6/276=7, 2314/2.9=5...(16) HA GLU 40 - H ALA 239 OK 29 99 - 30 - 3.0/276=8, 280/2.9=3, 5.0/35=3, 5.4/2316=3...(11) HA LEU 82 - H ALA 239 OK 12 98 - 12 - ~1676=2, ~1677=2, 3.0/1684=1, 152/2.9=1 HA LEU 82 - H ALA 39 OK 12 98 - 12 - ~1676=2, ~1677=2, 3.0/1684=1, 152/2.9=1 HA ALA 96 - H ALA 239 poor 10 95 - 10 - 370/2.9=7, ~124=1 HA ALA 96 - H ALA 39 lone 9 95 - 10 - 370/2.9=7, ~124=1 HA VAL 102 - H ALA 239 lone 6 95 - 6 - 2222=1 HA VAL 102 - H ALA 39 lone 5 95 - 6 - 2222=1 HA PRO 43 - H ALA 239 lone 3 58 - 5 - HA PRO 43 - H ALA 39 lone 3 58 - 5 - Peak 34 from n15no.peaks (8.52, 7.86, 123.93 ppm; 3.43 A): 2 out of 8 assignments used, quality = 0.76: * H ASN 38 + H ALA 39 OK 55 93 - 59 - 4.6=41, 4.1/37=8, 343/4.4=7, 1530/2.9=5...(9) H ASN 38 + H ALA 239 OK 46 93 - 50 - 336=20, 3.0/36=6, 341/3.6=6, 338/4.5=5...(15) H PHE 60 - H ALA 239 lone 7 99 - 7 - H PHE 60 - H ALA 39 lone 6 99 - 6 - H ASP 74 - H ALA 239 lone 3 87 - 3 - H ASP 74 - H ALA 39 lone 3 87 - 3 - H GLN 89 - H ALA 39 lone 1 81 - 1 - H GLN 89 - H ALA 239 lone 1 81 - 1 - Peak 35 from n15no.peaks (1.42, 7.86, 123.93 ppm; 3.06 A): 1 out of 14 assignments used, quality = 0.99: * QB ALA 39 + H ALA 39 OK 99 99 - 100 - 2.9=100 QB ALA 39 - H ALA 239 OK 37 99 - 37 - 1561=5, 3.6/276=5, 2.1/2316=5, 2314/3.0=4...(19) HG2 ARG 78 - H ALA 239 poor 10 96 - 10 - ~2304=2, ~2302=1, 2314/3.0=1 HG2 ARG 78 - H ALA 39 poor 10 96 - 10 - ~2304=2, ~2302=1, 2314/3.0=1 HB3 ARG 52 - H ALA 239 lone 8 92 - 9 - 1868/3.6=5, 1530/4.6=1 HB3 ARG 52 - H ALA 39 lone 8 92 - 9 - 1868/3.6=5, 1530/4.6=1 HG2 LYS 77 - H ALA 239 lone 5 99 - 5 - 1931/3.0=2, 1931/6.2=1 HG2 LYS 77 - H ALA 39 lone 4 99 - 4 - 1931/3.0=1, 1931/6.2=1 HB2 LEU 79 - H ALA 239 lone 4 72 - 6 - HB2 LEU 79 - H ALA 39 lone 4 72 - 6 - QB ALA 55 - H ALA 239 lone 3 98 - 3 - QB ALA 55 - H ALA 39 lone 3 98 - 3 - QB ALA 57 - H ALA 39 lone 1 69 - 1 - QB ALA 57 - H ALA 239 lone 1 69 - 1 - Peak 36 from n15no.peaks (4.72, 7.86, 123.93 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.94: * HA ASN 38 + H ALA 39 OK 90 90 - 100 - 3.6=100 HA ASN 38 + H ALA 239 OK 38 90 - 43 - 3.0/336=13, 3.0/37=7, 1782/4.5=6, 341/4.6=5...(11) HA PHE 60 - H ALA 239 lone 6 99 - 6 - 3.0/34=2, 1782/4.5=1, 1781/4.5=1 HA PHE 60 - H ALA 39 lone 6 99 - 6 - 3.0/34=2, 1782/4.4=1, 1781/4.4=1 HA TYR 59 - H ALA 239 lone 4 99 - 4 - 3.6/34=1 HA TYR 59 - H ALA 39 lone 4 99 - 4 - 3.6/34=1 Peak 37 from n15no.peaks (2.80, 7.86, 123.93 ppm; 4.15 A): 4 out of 6 assignments used, quality = 0.89: * HB3 ASN 38 + H ALA 39 OK 74 81 - 92 - 4.4=86, 4.1/336=15, 1.8/2496=11, 2327/2.9=9...(7) HB3 ASN 38 + H ALA 239 OK 42 81 - 52 - 4.1/336=12, 3.0/36=9, 1782/3.6=7, 338/4.6=7...(12) HB2 ASP 36 + H ALA 39 OK 13 85 - 15 - 1753/2.9=5, 7.6/336=4, ~1754=4, 1755/8.4=1 HB2 ASP 36 + H ALA 239 OK 12 85 - 15 - 1753/2.9=5, 7.6/336=3, ~1754=3, 8.7/36=1 HB3 CYS 53 - H ALA 239 lone 3 72 - 4 - HB3 CYS 53 - H ALA 39 lone 3 72 - 4 - Peak 38 from n15no.peaks (8.20, 7.86, 123.93 ppm; 3.77 A): 4 out of 12 assignments used, quality = 0.91: * H GLU 40 + H ALA 39 OK 77 99 - 78 - 4.6=54, 2315/3.0=19, 1562/2.9=15, 3.0/33=6...(13) H GLU 40 + H ALA 239 OK 47 99 - 47 - 276=15, 2315/3.0=6, 1562/2.9=6, 3.6/35=5...(17) H TYR 101 + H ALA 239 OK 13 95 - 14 - 87/3.6=5, 2315/3.0=2, 86=2, 1562/2.9=2 H TYR 101 + H ALA 39 OK 13 95 - 14 - 87/3.6=5, 2315/3.0=2, 86=2, 1562/2.9=2 H GLU 85 - H ALA 239 lone 4 83 - 5 - 1562/2.9=1 H GLU 85 - H ALA 39 lone 4 83 - 5 - 1562/2.9=1 H GLU 93 - H ALA 239 lone 2 81 - 2 - H GLU 93 - H ALA 39 lone 1 81 - 2 - H GLU 91 - H ALA 239 lone 1 87 - 1 - H GLU 91 - H ALA 39 lone 1 87 - 1 - H ALA 92 - H ALA 239 lone 1 90 - 1 - H ALA 92 - H ALA 39 lone 1 90 - 1 - Peak 39 from n15no.peaks (1.79, 8.46, 123.84 ppm; 3.41 A): 0 out of 0 assignments used, low quality = 0.00: Peak 40 from n15no.peaks (4.33, 8.46, 123.84 ppm; 2.98 A): 0 out of 0 assignments used, low quality = 0.00: Peak 41 from n15no.peaks (1.66, 8.46, 123.84 ppm; 3.82 A): 0 out of 0 assignments used, low quality = 0.00: Peak 42 from n15no.peaks (8.47, 8.46, 123.84 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 43 from n15no.peaks (4.66, 8.46, 123.84 ppm; 4.30 A): 0 out of 0 assignments used, low quality = 0.00: Peak 44 from n15no.peaks (1.93, 8.46, 123.84 ppm; 4.01 A): 0 out of 0 assignments used, low quality = 0.00: Peak 45 from n15no.peaks (4.79, 8.46, 123.84 ppm; 4.65 A): 0 out of 0 assignments used, low quality = 0.00: Peak 46 from n15no.peaks (3.10, 8.46, 123.84 ppm; 5.17 A): 0 out of 0 assignments used, low quality = 0.00: Peak 47 from n15no.peaks (1.22, 8.46, 123.84 ppm; 4.82 A): 0 out of 0 assignments used, low quality = 0.00: Peak 48 from n15no.peaks (0.89, 8.46, 123.84 ppm; 5.24 A): 0 out of 0 assignments used, low quality = 0.00: Peak 49 from n15no.peaks (1.46, 8.19, 123.85 ppm; 2.92 A): 1 out of 20 assignments used, quality = 0.98: * QB ALA 92 + H ALA 92 OK 98 99 - 99 - 2.9=99 QB ALA 92 - H ALA 292 lone 4 99 - 4 - QB ALA 96 - H ALA 92 lone 2 87 - 2 - HG2 ARG 78 - H ALA 292 lone 1 76 - 2 - HG2 ARG 78 - H ALA 92 lone 1 76 - 2 - HB2 LEU 79 - H ALA 292 lone 1 97 - 1 - HB2 LEU 79 - H ALA 92 lone 1 97 - 1 - HG2 LYS 80 - H ALA 292 lone 1 94 - 1 - QB ALA 96 - H ALA 292 lone 1 87 - 1 - HG2 LYS 80 - H ALA 92 lone 1 94 - 1 - HG3 LYS 80 - H ALA 292 lone 1 87 - 1 - HG3 LYS 80 - H ALA 92 lone 1 87 - 1 - HD2 LYS 80 - H ALA 292 lone 0 76 - 1 - HD2 LYS 80 - H ALA 92 lone 0 76 - 1 - HB3 ARG 52 - H ALA 292 lone 0 85 - 1 - HB3 ARG 52 - H ALA 92 lone 0 85 - 1 - QB ALA 55 - H ALA 92 lone 0 66 - 0 - HG3 LYS 67 - H ALA 92 lone 0 87 - 0 - HG3 LYS 67 - H ALA 292 lone 0 87 - 0 - QB ALA 55 - H ALA 292 lone 0 66 - 0 - Peak 50 from n15no.peaks (4.16, 8.19, 123.85 ppm; 3.14 A): 2 out of 12 assignments used, quality = 0.73: HA GLU 91 + H ALA 92 OK 60 79 - 76 - 3.6=68, 3.0/51=11, 4.9/49=10, 6.2/51=1 HA GLU 93 + H ALA 92 OK 33 98 - 34 - 6.3=12, 4.9/49=10, ~297=5, 3.0/2429=3...(8) HA GLN 81 - H ALA 292 lone 9 88 - 10 - 3.0/53=8 HA GLN 81 - H ALA 92 lone 9 88 - 10 - 3.0/53=8 HA GLU 93 - H ALA 292 lone 7 98 - 7 - 940/4.6=1, 294/4.6=1 HA GLU 91 - H ALA 292 lone 3 79 - 3 - HA LEU 50 - H ALA 292 lone 1 97 - 1 - HA LEU 50 - H ALA 92 lone 1 97 - 1 - HA ALA 55 - H ALA 292 lone 0 66 - 0 - HA ALA 55 - H ALA 92 lone 0 66 - 0 - HA LEU 54 - H ALA 292 lone 0 58 - 0 - HA LEU 54 - H ALA 92 lone 0 58 - 0 - Peak 51 from n15no.peaks (2.02, 8.19, 123.85 ppm; 3.38 A): 2 out of 16 assignments used, quality = 0.68: * HB3 GLU 91 + H ALA 92 OK 57 98 - 58 - 4.6=39, 3.0/50=14, 6.0/49=8, 939/4.6=6...(7) HB3 GLU 90 + H ALA 92 OK 25 99 - 25 - 7.5=9, 7.8/49=4, 939/4.6=4, 6.2/50=4 HB2 GLU 85 - H ALA 292 lone 8 99 - 8 - 1457/3.6=2, 2192=2, 939/4.6=2 HB2 GLU 85 - H ALA 92 lone 8 99 - 8 - 1457/3.6=2, 2192=2, 939/4.6=2 HB3 GLU 91 - H ALA 292 lone 4 98 - 4 - HB3 GLU 90 - H ALA 292 lone 3 99 - 3 - HG3 ARG 78 - H ALA 292 lone 2 99 - 2 - HG3 ARG 78 - H ALA 92 lone 2 99 - 2 - HG3 PRO 46 - H ALA 92 lone 2 97 - 2 - HG3 PRO 46 - H ALA 292 lone 2 97 - 2 - HG2 PRO 37 - H ALA 92 lone 1 99 - 1 - HG2 PRO 37 - H ALA 292 lone 1 99 - 1 - HG3 PRO 43 - H ALA 92 lone 1 99 - 1 - HG3 PRO 43 - H ALA 292 lone 1 99 - 1 - HB3 PRO 43 - H ALA 92 lone 1 99 - 1 - HB3 PRO 43 - H ALA 292 lone 1 99 - 1 - Peak 52 from n15no.peaks (8.21, 8.19, 123.85 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: * H ALA 92 + H ALA 92 OK 87 87 - 100 Peak 53 from n15no.peaks (2.27, 8.19, 123.85 ppm; 4.23 A): 0 out of 4 assignments used, low quality = 0.22: HB3 GLN 81 - H ALA 292 OK 12 64 - 19 - 299/4.6=11, 3.0/50=3, 2589/3.6=3, 2590/6.4=1 HB3 GLN 81 - H ALA 92 OK 12 64 - 19 - 299/4.6=11, 2589/3.6=3, 3.0/50=3, 2590/6.3=1 HB3 PRO 46 - H ALA 292 lone 1 55 - 2 - HB3 PRO 46 - H ALA 92 lone 1 55 - 2 - Peak 55 from n15no.peaks (4.23, 8.14, 123.77 ppm; 3.11 A): 2 out of 18 assignments used, quality = 1.00: * HA ALA 95 + H ALA 95 OK 99 99 - 100 - 3.0=100 HA ARG 94 + H ALA 95 OK 73 94 - 77 - 3.6=66, 3.0/59=19, 3.0/57=14 HA ALA 92 - H ALA 95 poor 8 61 - 13 - 2.1/56=6, 6.5/59=5, 8.9/57=2 HA ARG 94 - H ALA 295 lone 5 94 - 6 - 3.0/59=3, 3.0/57=1 HA ALA 92 - H ALA 295 lone 2 61 - 3 - 2.1/56=1 HA HIS 69 - H ALA 295 lone 2 87 - 2 - HA HIS 69 - H ALA 95 lone 2 87 - 2 - HA VAL 84 - H ALA 295 lone 2 96 - 2 - HA ALA 95 - H ALA 295 lone 2 99 - 2 - HA VAL 84 - H ALA 95 lone 2 96 - 2 - HA GLN 89 - H ALA 95 lone 1 99 - 1 - HA GLN 89 - H ALA 295 lone 1 99 - 1 - HA CYS 56 - H ALA 295 lone 1 58 - 1 - HA CYS 56 - H ALA 95 lone 1 58 - 1 - HB2 SER 72 - H ALA 295 lone 0 99 - 0 - HB3 SER 72 - H ALA 295 lone 0 97 - 0 - HB2 SER 72 - H ALA 95 lone 0 99 - 0 - HB3 SER 72 - H ALA 95 lone 0 97 - 0 - Peak 56 from n15no.peaks (1.43, 8.14, 123.77 ppm; 3.04 A): 0 out of 14 assignments used, low quality = 0.00: HB3 ARG 52 - H ALA 295 lone 8 98 - 8 - ~174=4, 1.8/60=3 HB3 ARG 52 - H ALA 95 lone 8 98 - 8 - ~174=3, 1.8/60=3 QB ALA 92 - H ALA 95 poor 7 61 - 11 - 6.2/59=5, 8.0/57=2, 2339/3.6=2, 2.1/55=1 QB ALA 39 - H ALA 295 lone 2 98 - 2 - 370/6.1=1 HB2 LEU 79 - H ALA 295 lone 2 89 - 2 - HB2 LEU 79 - H ALA 95 lone 2 89 - 2 - QB ALA 39 - H ALA 95 lone 2 98 - 2 - 370/6.5=1 QB ALA 55 - H ALA 295 lone 2 99 - 2 - QB ALA 92 - H ALA 295 lone 2 61 - 3 - QB ALA 55 - H ALA 95 lone 2 99 - 2 - HG2 ARG 78 - H ALA 295 lone 1 99 - 1 - HG2 ARG 78 - H ALA 95 lone 1 99 - 1 - HG2 LYS 77 - H ALA 295 lone 1 98 - 1 - HG2 LYS 77 - H ALA 95 lone 1 98 - 1 - Peak 57 from n15no.peaks (1.86, 8.14, 123.77 ppm; 3.65 A): 1 out of 12 assignments used, quality = 0.67: * HB3 ARG 94 + H ALA 95 OK 67 98 - 68 - 4.6=49, 3.9/59=20, 3.0/55=12, 684/5.1=8 HB3 ARG 94 - H ALA 295 lone 7 98 - 7 - 3.9/59=3, 170/4.6=2 HB3 LEU 66 - H ALA 295 lone 5 98 - 5 - 4.2/571=1, 1642/4.6=1 HB3 LEU 66 - H ALA 95 lone 5 98 - 5 - 4.2/571=1, 1642/4.6=1 HB3 LEU 54 - H ALA 295 lone 3 99 - 3 - 1642/4.6=1 HB3 LEU 54 - H ALA 95 lone 3 99 - 3 - 1642/4.6=1 HB3 ARG 71 - H ALA 295 lone 2 99 - 2 - HB3 ARG 71 - H ALA 95 lone 1 99 - 1 - HG3 ARG 71 - H ALA 295 lone 1 90 - 1 - HG3 ARG 71 - H ALA 95 lone 1 90 - 1 - HB3 HIS 75 - H ALA 295 lone 0 58 - 1 - HB3 HIS 75 - H ALA 95 lone 0 58 - 1 - Peak 58 from n15no.peaks (8.16, 8.14, 123.77 ppm; diagonal): 1 out of 1 assignment used, quality = 0.74: * H ALA 95 + H ALA 95 OK 74 74 - 100 Peak 59 from n15no.peaks (8.06, 8.14, 123.77 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.50: H ARG 94 + H ALA 95 OK 50 79 - 64 - 4.5=44, 3.9/57=13, 3.0/55=11, 1936/5.1=9...(8) H ARG 94 - H ALA 295 lone 8 79 - 10 - 1936/5.0=2, 170/4.4=1, 3.9/57=1, 172/3.6=1 HE1 HIS 51 - H ALA 295 lone 1 98 - 1 - HE1 HIS 51 - H ALA 95 lone 1 98 - 1 - Reference assignment not found: H ALA 96 - H ALA 95 Peak 60 from n15no.peaks (1.63, 8.14, 123.77 ppm; 4.61 A): 4 out of 10 assignments used, quality = 0.45: HB2 ARG 52 + H ALA 295 OK 17 74 - 23 - ~174=10, 1.8/56=10, 266/3.6=3 HB2 ARG 52 + H ALA 95 OK 17 74 - 22 - ~174=10, 1.8/56=10, 266/3.6=3 HG2 LYS 67 + H ALA 295 OK 11 99 - 11 - 5.0/571=2, 266/3.6=2, 4.1/1983=2, 1927/4.6=1 HG2 LYS 67 + H ALA 95 OK 11 99 - 11 - 5.0/571=2, 266/3.6=2, 4.1/1983=1, 1927/4.6=1 HB3 LEU 79 - H ALA 295 lone 5 64 - 8 - 1.8/56=3, 266/3.6=2, 177/4.6=1 HB3 LEU 79 - H ALA 95 lone 5 64 - 7 - 1.8/56=3, 266/3.6=2, 177/4.5=1 HB2 PRO 46 - H ALA 295 lone 4 99 - 4 - 266/3.6=1 HB2 PRO 46 - H ALA 95 lone 4 99 - 4 - 266/3.6=1 HD2 LYS 76 - H ALA 295 lone 2 99 - 2 - HD2 LYS 76 - H ALA 95 lone 2 99 - 2 - Peak 61 from n15no.peaks (2.08, 8.54, 123.60 ppm; 3.54 A): 2 out of 8 assignments used, quality = 0.65: * HB3 GLN 89 + H GLN 89 OK 61 78 - 79 - 4.0=71, 3.0/65=7, 3.0/65=7, 6.5/62=5...(7) HB3 GLN 89 + H GLN 289 OK 11 78 - 14 - 3.0/63=3, 3.0/65=3, 3.0/65=3, 2432/3.0=2 HB3 GLU 93 - H GLN 89 lone 2 84 - 3 - HB3 GLU 93 - H GLN 289 lone 2 84 - 2 - HG3 PRO 46 - H GLN 289 lone 1 91 - 1 - HG3 PRO 46 - H GLN 89 lone 1 91 - 1 - HB2 ARG 71 - H GLN 89 lone 1 93 - 1 - HB2 ARG 71 - H GLN 289 lone 1 93 - 1 - Peak 62 from n15no.peaks (4.45, 8.54, 123.60 ppm; 3.32 A): 3 out of 10 assignments used, quality = 0.76: * HA SER 88 + H GLN 89 OK 68 80 - 85 - 3.6=81, 3.0/957=11, 6.5/1858=5, ~2421=3...(6) HB3 SER 100 + H GLN 289 OK 13 73 - 18 - 3.0/2420=13, 1.8/67=5 HB3 SER 100 + H GLN 89 OK 13 73 - 17 - 3.0/2420=12, 1.8/67=5 HA SER 88 - H GLN 289 lone 8 80 - 10 - 3.0/957=3, 955/4.6=2, 5.3/63=1, 6.5/1858=1 HA PHE 41 - H GLN 289 lone 2 99 - 2 - HA PHE 41 - H GLN 89 lone 1 99 - 1 - HA SER 72 - H GLN 289 lone 1 99 - 1 - HA SER 72 - H GLN 89 lone 1 99 - 1 - HA PRO 37 - H GLN 289 lone 1 65 - 1 - HA PRO 37 - H GLN 89 lone 1 65 - 1 - Peak 63 from n15no.peaks (4.22, 8.54, 123.60 ppm; 3.77 A): 1 out of 20 assignments used, quality = 0.94: * HA GLN 89 + H GLN 89 OK 94 94 - 100 - 2.9=100 HA GLN 89 - H GLN 289 OK 22 94 - 23 - 3.0/1858=5, 2432/4.0=3, 4.0/65=2, 4.0/65=2...(12) HA ALA 92 - H GLN 89 OK 10 80 - 13 - 203/4.6=5, 2.9/68=2, 6.5/68=2, 2432/4.0=1 HA ARG 94 - H GLN 89 lone 5 98 - 5 - 203/4.6=2 HA ALA 92 - H GLN 289 lone 4 80 - 6 - 203/4.5=2 HA ARG 94 - H GLN 289 lone 4 98 - 4 - 203/4.5=1 HA VAL 84 - H GLN 89 lone 3 84 - 3 - 6.0/66=1 HA VAL 84 - H GLN 289 lone 3 84 - 3 - 6.0/66=1 HA3 GLY 47 - H GLN 289 lone 2 65 - 3 - HA3 GLY 47 - H GLN 89 lone 2 65 - 3 - HB3 SER 72 - H GLN 289 lone 2 99 - 2 - HB3 SER 72 - H GLN 89 lone 2 99 - 2 - HB2 SER 72 - H GLN 289 lone 2 97 - 2 - HB2 SER 72 - H GLN 89 lone 2 97 - 2 - HA ALA 95 - H GLN 89 lone 1 97 - 1 - HA ALA 95 - H GLN 289 lone 1 97 - 1 - HA HIS 69 - H GLN 289 lone 1 68 - 1 - HA HIS 69 - H GLN 89 lone 1 68 - 1 - HA CYS 56 - H GLN 289 lone 1 78 - 1 - HA CYS 56 - H GLN 89 lone 1 78 - 1 - Peak 64 from n15no.peaks (8.55, 8.54, 123.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * H GLN 89 + H GLN 89 OK 89 89 - 100 Peak 65 from n15no.peaks (2.39, 8.54, 123.60 ppm; 4.20 A): 2 out of 8 assignments used, quality = 0.96: HG2 GLN 89 + H GLN 89 OK 80 94 - 84 - 5.0=60, 3.0/61=28, 1.8/1844=12, 263/2.9=12...(10) * HG3 GLN 89 + H GLN 89 OK 80 94 - 84 - 5.0=60, 3.0/61=28, 1.8/1844=12, 263/2.9=12...(10) HG3 GLN 89 - H GLN 289 OK 30 94 - 32 - 3.0/1858=6, 1844=6, 1.8/1844=4, 4.0/63=4...(12) HG2 GLN 89 - H GLN 289 OK 30 94 - 32 - 3.0/1858=6, 1844=6, 1.8/1844=4, 4.0/63=4...(12) HG2 GLN 81 - H GLN 289 lone 7 93 - 7 - ~264=2, 1844=1, 263/3.0=1 HB3 ASP 42 - H GLN 289 lone 6 99 - 7 - 79/6.9=1, 4.8/67=1 HG2 GLN 81 - H GLN 89 lone 6 93 - 6 - ~264=2, 1844=1 HB3 ASP 42 - H GLN 89 lone 5 99 - 5 - 79/7.5=1 Peak 66 from n15no.peaks (3.97, 8.54, 123.60 ppm; 4.36 A): 4 out of 6 assignments used, quality = 0.64: HA ILE 61 + H GLN 289 OK 34 97 - 35 - 235/3.6=9, 6.2/2271=7, 6.2/2277=7, 208/4.5=7...(7) HA ILE 61 + H GLN 89 OK 33 97 - 34 - 235/3.6=9, 6.2/2271=6, 6.2/2277=6, 208/4.6=6...(7) HB3 SER 83 + H GLN 289 OK 11 93 - 11 - 235/3.6=4, 954/4.6=3, 208/4.5=3 HB3 SER 83 + H GLN 89 OK 10 93 - 11 - 235/3.6=4, 954/4.6=3, 208/4.6=3 HA2 GLY 49 - H GLN 289 lone 8 96 - 8 - 235/3.6=3, 208/4.5=2, 954/4.6=2 HA2 GLY 49 - H GLN 89 lone 7 96 - 7 - 235/3.6=3, 208/4.6=2, 954/4.6=2 Peak 67 from n15no.peaks (3.85, 8.54, 123.60 ppm; 4.88 A): 2 out of 14 assignments used, quality = 0.51: HB2 SER 100 + H GLN 289 OK 31 98 - 32 - 3.0/2420=22, 1.8/62=6, 953/4.6=2, 4.5/68=2 HB2 SER 100 + H GLN 89 OK 29 98 - 30 - 3.0/2420=21, 1.8/62=6, 4.5/68=2, 953/4.6=2 HD2 PRO 43 - H GLN 289 lone 7 99 - 7 - 953/4.6=2, 233/8.8=2 HD2 PRO 43 - H GLN 89 lone 5 99 - 5 - 953/4.6=2 HA3 GLY 48 - H GLN 289 lone 3 86 - 4 - 5.3/66=2 HA3 GLY 48 - H GLN 89 lone 3 86 - 4 - 5.3/66=2 HD2 PRO 37 - H GLN 289 lone 3 88 - 4 - HD3 PRO 37 - H GLN 289 lone 3 88 - 4 - HD2 PRO 37 - H GLN 89 lone 3 88 - 3 - HD3 PRO 37 - H GLN 89 lone 3 88 - 3 - HA THR 64 - H GLN 289 lone 3 96 - 3 - HA THR 64 - H GLN 89 lone 3 96 - 3 - HA LEU 79 - H GLN 289 lone 1 68 - 2 - HA LEU 79 - H GLN 89 lone 1 68 - 2 - Peak 68 from n15no.peaks (8.19, 8.54, 123.60 ppm; 4.41 A): 3 out of 12 assignments used, quality = 0.94: * H SER 88 + H GLN 89 OK 87 92 - 94 - 4.6=87, 3.0/62=26, 2421/2.9=12, 953/4.5=10...(11) H GLU 91 + H GLN 89 OK 38 99 - 39 - 7.8=18, 2421/2.9=7, 8.0/1858=7, 207/4.6=5...(7) H SER 88 + H GLN 289 OK 27 92 - 29 - 957=7, 2421/3.0=4, 955/3.6=3, 3.0/62=3...(12) H TYR 101 - H GLN 289 OK 17 58 - 30 - 3.6/2420=18, 4.5/67=6, 4.5/62=3, 85/6.9=2 H TYR 101 - H GLN 89 OK 17 58 - 29 - 3.6/2420=17, 4.5/67=6, 4.5/62=3, 85/7.5=1 H ALA 92 - H GLN 89 OK 16 99 - 16 - 207/4.6=3, 50/8.9=3, 2421/2.9=3, 2.9/63=2...(6) H GLU 91 - H GLN 289 lone 10 99 - 10 - 6.9/63=2, 2421/3.0=1, 8.0/1858=1 H ALA 92 - H GLN 289 lone 5 99 - 5 - 2.9/63=1 H GLU 40 - H GLN 289 lone 2 89 - 2 - H GLU 40 - H GLN 89 lone 2 89 - 2 - H GLY 97 - H GLN 289 lone 1 73 - 1 - H GLY 97 - H GLN 89 lone 1 73 - 1 - Peak 69 from n15no.peaks (8.36, 8.34, 123.54 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 70 from n15no.peaks (4.37, 8.34, 123.54 ppm; 3.15 A): 0 out of 0 assignments used, low quality = 0.00: Peak 71 from n15no.peaks (1.92, 8.34, 123.54 ppm; 3.83 A): 0 out of 0 assignments used, low quality = 0.00: Peak 72 from n15no.peaks (2.05, 8.34, 123.54 ppm; 4.33 A): 0 out of 0 assignments used, low quality = 0.00: Peak 73 from n15no.peaks (1.80, 8.44, 123.33 ppm; 3.54 A): 0 out of 0 assignments used, low quality = 0.00: Peak 74 from n15no.peaks (4.34, 8.44, 123.33 ppm; 2.99 A): 0 out of 0 assignments used, low quality = 0.00: Peak 75 from n15no.peaks (1.65, 8.44, 123.33 ppm; 4.05 A): 0 out of 0 assignments used, low quality = 0.00: Peak 76 from n15no.peaks (8.45, 8.44, 123.33 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 77 from n15no.peaks (8.41, 8.39, 123.39 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 78 from n15no.peaks (4.31, 8.39, 123.39 ppm; 3.31 A): 0 out of 0 assignments used, low quality = 0.00: Peak 79 from n15no.peaks (1.97, 8.39, 123.39 ppm; 4.30 A): 0 out of 0 assignments used, low quality = 0.00: Peak 80 from n15no.peaks (2.90, 8.21, 123.16 ppm; 3.51 A): 6 out of 8 assignments used, quality = 0.93: * HB3 TYR 101 + H TYR 101 OK 85 98 - 87 - 3.8=77, 1.8/2376=26, 5.8/81=10, 4.4/86=8 HB3 TYR 101 + H TYR 301 OK 18 98 - 19 - 1.8/2376=6, 1789=3, 1138/3.0=3, 1517/4.6=3...(6) HB3 ASN 65 + H TYR 301 OK 13 84 - 15 - 3.0/917=5, 3.9/424=5, 1789=2, 1138/3.0=1 HB3 ASN 65 + H TYR 101 OK 13 84 - 15 - 3.0/917=5, 3.9/424=5, 1789=2, 1138/3.0=1 HB2 ASN 38 + H TYR 301 OK 11 97 - 12 - 3.0/87=4, 1789=2, 4.4/38=1, 1138/3.0=1 HB2 ASN 38 + H TYR 101 OK 11 97 - 12 - 3.0/87=4, 1789=2, 4.4/38=1, 1138/3.0=1 HB3 ASP 74 - H TYR 301 lone 1 99 - 1 - HB3 ASP 74 - H TYR 101 lone 1 99 - 1 - Peak 81 from n15no.peaks (4.49, 8.21, 123.16 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.79: * HA SER 100 + H TYR 101 OK 79 98 - 80 - 3.6=74, 232/4.5=10, 5.8/2376=7, 5.8/80=5...(6) HA SER 100 - H TYR 301 lone 5 98 - 5 - 5.8/2376=1, 5.8/80=1 HA SER 88 - H TYR 301 lone 3 86 - 4 - 6.1/85=1 HA SER 88 - H TYR 101 lone 3 86 - 4 - 6.1/85=1 Peak 82 from n15no.peaks (3.06, 8.21, 123.16 ppm; 3.57 A): 2 out of 8 assignments used, quality = 0.87: * HB2 TYR 101 + H TYR 101 OK 84 95 - 88 - 3.8=82, 1.8/80=21, 5.8/81=10, 4.4/86=8 HB2 TYR 101 + H TYR 301 OK 20 95 - 21 - 2376=8, 1.8/80=4, 230/3.0=3, 1516/4.6=3...(6) HB3 TYR 87 - H TYR 301 lone 7 93 - 8 - 2.5/85=5, 230/3.0=1, 1516/4.6=1 HB3 TYR 87 - H TYR 101 lone 7 93 - 8 - 2.5/85=4, 230/3.0=1 HB3 PHE 41 - H TYR 101 lone 5 98 - 5 - 1618=2 HB3 PHE 41 - H TYR 301 lone 5 98 - 5 - 1618=2 HE3 LYS 73 - H TYR 301 lone 1 94 - 1 - HE3 LYS 73 - H TYR 101 lone 1 94 - 1 - Peak 83 from n15no.peaks (3.84, 8.21, 123.16 ppm; 4.05 A): 4 out of 16 assignments used, quality = 0.90: * HB2 SER 100 + H TYR 101 OK 83 97 - 86 - 4.5=72, 3.0/81=32, 362/4.6=9, 7.3/2376=7...(6) HA3 GLY 99 + H TYR 101 OK 25 60 - 41 - 6.7=22, 5.3/81=16, 8.4/2376=4, 8.4/80=3 HA THR 64 + H TYR 301 OK 12 94 - 13 - 3.6/424=7, 5.3/917=3 HA THR 64 + H TYR 101 OK 12 94 - 13 - 3.6/424=7, 5.3/917=3 HB2 SER 100 - H TYR 301 lone 8 97 - 8 - 3.0/81=2, 7.3/2376=1, 7.3/86=1 HD3 PRO 37 - H TYR 301 lone 5 84 - 6 - 7.2/87=2, 232/3.6=2 HD2 PRO 37 - H TYR 301 lone 5 84 - 6 - 7.2/87=2, 232/3.6=2 HD3 PRO 37 - H TYR 101 lone 5 84 - 6 - 7.2/87=2, 232/3.6=2 HD2 PRO 37 - H TYR 101 lone 5 84 - 6 - 7.2/87=2, 232/3.6=2 HA LEU 79 - H TYR 301 lone 3 63 - 5 - 3.0/1292=3 HA LEU 79 - H TYR 101 lone 3 63 - 5 - 3.0/1292=3 HD2 PRO 43 - H TYR 101 lone 3 99 - 3 - HD2 PRO 43 - H TYR 301 lone 3 99 - 3 - HA3 GLY 99 - H TYR 301 lone 2 60 - 4 - 5.3/81=1 HA3 GLY 48 - H TYR 301 lone 1 89 - 1 - HA3 GLY 48 - H TYR 101 lone 1 89 - 1 - Peak 84 from n15no.peaks (8.21, 8.21, 123.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H TYR 101 + H TYR 101 OK 99 99 - 100 Peak 85 from n15no.peaks (7.10, 8.21, 123.16 ppm; 4.53 A): 0 out of 6 assignments used, low quality = 0.43: QD PHE 60 - H TYR 301 OK 14 78 - 18 - 6/4.6=5, 2558/4.0=3, 3.7/87=3, 6.2/87=2 QD PHE 60 - H TYR 101 OK 14 78 - 18 - 6/4.6=5, 2558/3.8=4, 3.7/87=3, 6.2/87=2 QD TYR 87 - H TYR 301 OK 12 86 - 14 - 6/4.6=6, 78/4.0=3, 2.5/82=2 QD TYR 87 - H TYR 101 OK 12 86 - 13 - 6/4.6=5, 78/3.8=3, 2.5/82=2 HD2 HIS 75 - H TYR 301 lone 2 88 - 2 - 6/4.6=1 HD2 HIS 75 - H TYR 101 lone 2 88 - 2 - 6/4.6=1 Peak 86 from n15no.peaks (7.84, 8.21, 123.16 ppm; 4.15 A): 4 out of 10 assignments used, quality = 0.88: H VAL 102 + H TYR 101 OK 80 89 - 90 - 4.6=72, 1/3.0=30, 4.4/2376=19, 4.4/80=14...(9) H VAL 102 + H TYR 301 OK 25 89 - 29 - 1/3.0=6, 4.4/2376=4, 1517/4.0=4, 1516/4.0=4...(9) H ALA 39 + H TYR 301 OK 12 68 - 17 - 3.6/87=6, 38=3, 3.0/2315=2, 2.9/1562=2 H ALA 39 + H TYR 101 OK 12 68 - 17 - 3.6/87=6, 3.0/2315=3, 38=3, 2.9/1562=2 H LEU 79 - H TYR 301 lone 9 99 - 9 - 1292=4, 2495/6.4=1 H LEU 79 - H TYR 101 lone 8 99 - 8 - 1292=4 H SER 83 - H TYR 301 lone 2 92 - 2 - H SER 83 - H TYR 101 lone 2 92 - 2 - H SER 72 - H TYR 301 lone 2 96 - 2 - H SER 72 - H TYR 101 lone 2 96 - 2 - Peak 87 from n15no.peaks (4.74, 8.21, 123.16 ppm; 4.64 A): 0 out of 6 assignments used, low quality = 0.23: HA ASN 38 - H TYR 101 OK 12 94 - 13 - 3.0/80=3, 3.6/38=3, 5.3/2315=2, 5.0/1562=2 HA ASN 38 - H TYR 301 OK 12 94 - 13 - 3.0/80=3, 3.6/38=3, 5.3/2315=2, 5.0/1562=2 HA TYR 59 - H TYR 301 lone 7 68 - 10 - 6.2/85=4, ~1779=1, ~811=1, 6.0/919=1 HA TYR 59 - H TYR 101 lone 7 68 - 10 - 6.2/85=4, ~1779=1, ~811=1, 6.0/919=1 HA PHE 60 - H TYR 301 lone 6 71 - 9 - 3.7/85=7 HA PHE 60 - H TYR 101 lone 6 71 - 9 - 3.7/85=7 Peak 88 from n15no.peaks (4.29, 8.36, 122.87 ppm; 2.93 A): 0 out of 0 assignments used, low quality = 0.00: Peak 89 from n15no.peaks (8.37, 8.36, 122.87 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 90 from n15no.peaks (7.51, 8.36, 122.87 ppm; 4.88 A): 0 out of 0 assignments used, low quality = 0.00: Peak 91 from n15no.peaks (1.73, 8.36, 122.87 ppm; 3.61 A): 0 out of 0 assignments used, low quality = 0.00: Peak 92 from n15no.peaks (4.33, 8.45, 122.74 ppm; 3.10 A): 0 out of 6 assignments used, low quality = 0.00: HA ALA 39 - H ASP 36 lone 0 33 - 1 - HA ALA 39 - H ASP 236 lone 0 33 - 1 - HA ASN 65 - H ASP 236 lone 0 45 - 0 - HA ASN 65 - H ASP 36 lone 0 45 - 0 - HA ALA 96 - H ASP 236 lone 0 38 - 0 - HA ALA 96 - H ASP 36 lone 0 38 - 0 - Peak 93 from n15no.peaks (1.99, 8.45, 122.74 ppm; 3.78 A): 0 out of 10 assignments used, low quality = 0.35: HB3 PRO 37 - H ASP 36 OK 25 58 - 42 - 1.8/95=18, 7.1=15, ~2047=5, 6.9/1541=5...(6) HB3 PRO 37 - H ASP 236 OK 14 58 - 25 - 1.8/95=10, 2451/6.0=3, 6.9/2501=3, 6.9/1542=3...(9) HB3 GLU 40 - H ASP 36 lone 4 57 - 7 - 5.7/92=4, 2353/7.6=2 HB3 GLU 40 - H ASP 236 lone 4 57 - 7 - 5.7/92=4, 2353/7.7=2 HB ILE 61 - H ASP 36 lone 1 58 - 1 - HB3 ARG 78 - H ASP 36 lone 1 30 - 2 - HB3 ARG 78 - H ASP 236 lone 1 30 - 2 - HB ILE 61 - H ASP 236 lone 1 58 - 1 - HG3 PRO 46 - H ASP 236 lone 0 37 - 1 - HG3 PRO 46 - H ASP 36 lone 0 37 - 1 - Peak 94 from n15no.peaks (1.57, 8.45, 122.74 ppm; 4.36 A): 0 out of 6 assignments used, low quality = 0.00: HB2 LEU 82 - H ASP 236 lone 4 39 - 10 - 1675=9 HB2 LEU 82 - H ASP 36 lone 3 39 - 7 - 1675=6 HG3 LYS 77 - H ASP 36 lone 2 59 - 3 - 7.7/2443=2 HG3 LYS 77 - H ASP 236 lone 1 59 - 2 - 7.7/2443=1 HG LEU 50 - H ASP 36 lone 0 55 - 1 - HG LEU 50 - H ASP 236 lone 0 55 - 1 - Peak 95 from n15no.peaks (2.30, 8.45, 122.74 ppm; 4.03 A): 0 out of 6 assignments used, low quality = 0.29: HB2 PRO 37 - H ASP 36 OK 20 42 - 48 - 1.8/93=20, 7.1=18, ~2047=6, 6.9/1541=5...(7) HB2 PRO 37 - H ASP 236 OK 11 42 - 27 - 1.8/93=12, 6.9/2501=3, 6.9/1542=3, ~2047=3...(7) HG2 GLU 93 - H ASP 236 lone 2 58 - 3 - 571/7.1=1 HG2 GLU 93 - H ASP 36 lone 2 58 - 3 - 571/7.1=1 HG3 GLU 85 - H ASP 236 lone 1 41 - 3 - HG3 GLU 85 - H ASP 36 lone 1 41 - 2 - Peak 96 from n15no.peaks (8.45, 8.45, 122.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.57: * H ASP 36 + H ASP 36 OK 57 57 - 100 Peak 98 from n15no.peaks (1.64, 8.29, 122.83 ppm; 3.57 A): 0 out of 0 assignments used, low quality = 0.00: Peak 99 from n15no.peaks (1.74, 8.29, 122.83 ppm; 3.44 A): 0 out of 0 assignments used, low quality = 0.00: Peak 100 from n15no.peaks (8.30, 8.29, 122.83 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 101 from n15no.peaks (4.65, 8.29, 122.83 ppm; 4.05 A): 0 out of 0 assignments used, low quality = 0.00: Peak 102 from n15no.peaks (1.86, 8.29, 122.83 ppm; 4.00 A): 0 out of 0 assignments used, low quality = 0.00: Peak 103 from n15no.peaks (4.75, 8.23, 122.57 ppm; 4.02 A): 0 out of 0 assignments used, low quality = 0.00: Peak 106 from n15no.peaks (4.29, 8.23, 122.57 ppm; 3.62 A): 0 out of 0 assignments used, low quality = 0.00: Peak 107 from n15no.peaks (1.80, 8.25, 122.37 ppm; 3.56 A): 0 out of 0 assignments used, low quality = 0.00: Peak 108 from n15no.peaks (4.31, 8.25, 122.37 ppm; 3.16 A): 0 out of 0 assignments used, low quality = 0.00: Peak 109 from n15no.peaks (1.64, 8.25, 122.37 ppm; 4.06 A): 0 out of 0 assignments used, low quality = 0.00: Peak 110 from n15no.peaks (8.26, 8.25, 122.37 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 111 from n15no.peaks (7.90, 8.25, 122.37 ppm; 4.01 A): 0 out of 0 assignments used, low quality = 0.00: Peak 112 from n15no.peaks (2.81, 8.45, 122.33 ppm; 3.26 A): 2 out of 4 assignments used, quality = 0.72: * HB2 ASP 36 + H ASP 36 OK 54 90 - 60 - 4.2=47, 1.8/113=17, 4.8/121=3, 4.8/121=3 HB2 ASP 36 + H ASP 236 OK 38 90 - 42 - 1.8/113=12, 2501=11, 384/3.0=7, 1759/3.9=5...(12) HB3 ASN 38 - H ASP 36 poor 7 55 - 13 - 3.0/119=8, 6.6/114=2, 5.8/122=2 HB3 ASN 38 - H ASP 236 lone 5 55 - 9 - 3.0/119=5, 5.8/122=1 Peak 113 from n15no.peaks (2.60, 8.45, 122.33 ppm; 3.32 A): 3 out of 4 assignments used, quality = 0.79: * HB3 ASP 36 + H ASP 36 OK 60 94 - 64 - 4.2=50, 1.8/112=19, 1756/4.8=3, 1756/4.8=3...(6) HB3 ASP 36 + H ASP 236 OK 43 94 - 46 - 1.8/112=13, 2593=12, 2500/3.0=6, 1759/3.9=6...(12) HB2 ASP 42 + H ASP 236 OK 10 89 - 11 - 1710/3.0=2, 3.0/116=2, ~1709=2, 1760/3.9=1 HB2 ASP 42 - H ASP 36 poor 9 89 - 10 - 1710/3.0=2, 3.0/116=2, ~1709=1, 1760/4.2=1 Peak 114 from n15no.peaks (4.40, 8.45, 122.33 ppm; 2.73 A): 0 out of 16 assignments used, low quality = 0.14: HA PRO 37 - H ASP 36 OK 14 65 - 22 - 6.0=10, 5.3/119=3, 3.6/121=2, 3.6/121=2...(7) HA PRO 37 - H ASP 236 poor 7 65 - 10 - 4.8/116=2, 6.1/112=2, 6.1/113=2, 5.3/119=2...(7) HA ASP 74 - H ASP 236 lone 3 89 - 3 - HA SER 83 - H ASP 236 lone 3 95 - 3 - 6.5/1675=2 HA ASP 74 - H ASP 36 lone 3 89 - 3 - HB3 SER 100 - H ASP 236 lone 2 58 - 4 - 3.0/1509=3 HB3 SER 100 - H ASP 36 lone 2 58 - 4 - 3.0/1509=3 HA SER 83 - H ASP 36 lone 2 95 - 2 - 6.5/1675=1 HA GLU 90 - H ASP 236 lone 2 78 - 3 - 1762/3.9=1 HA GLU 90 - H ASP 36 lone 2 78 - 2 - HA PRO 46 - H ASP 236 lone 2 89 - 2 - HA PRO 46 - H ASP 36 lone 1 89 - 2 - HA PRO 86 - H ASP 236 lone 1 94 - 1 - HA PRO 86 - H ASP 36 lone 1 94 - 1 - HA ARG 71 - H ASP 236 lone 1 76 - 1 - HA ARG 71 - H ASP 36 lone 1 76 - 1 - Peak 115 from n15no.peaks (8.47, 8.45, 122.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.80: * H ASP 36 + H ASP 36 OK 80 80 - 100 Peak 116 from n15no.peaks (4.88, 8.45, 122.33 ppm; 4.32 A): 2 out of 6 assignments used, quality = 0.96: * HA ASP 36 + H ASP 36 OK 92 92 - 100 - 3.0=100 HA ASP 36 + H ASP 236 OK 53 92 - 58 - 3.0/112=15, 3.0/113=14, 384/3.9=11, 2500/3.9=8...(13) HA ASP 42 - H ASP 236 OK 19 94 - 21 - 2500/3.9=3, 3.0/113=3, 2499/3.9=3, ~385=2...(9) HA ASP 42 - H ASP 36 OK 18 94 - 20 - 2500/4.2=3, 3.0/113=3, 2499/4.2=3, ~385=2...(9) HA HIS 51 - H ASP 36 lone 3 88 - 3 - HA HIS 51 - H ASP 236 lone 3 88 - 3 - Peak 117 from n15no.peaks (2.27, 8.45, 122.33 ppm; 3.98 A): 0 out of 2 assignments used, low quality = 0.00: HB3 GLN 81 - H ASP 236 lone 3 53 - 6 - 7.5/1675=3 HB3 GLN 81 - H ASP 36 lone 2 53 - 4 - 7.5/1675=2 Peak 118 from n15no.peaks (1.88, 8.45, 122.33 ppm; 3.93 A): 0 out of 22 assignments used, low quality = 0.00: HB3 LYS 76 - H ASP 36 lone 6 65 - 9 - 2443=8 HB3 LYS 76 - H ASP 236 lone 5 65 - 8 - 2443=7 HB2 GLU 40 - H ASP 36 lone 4 72 - 6 - 5.8/122=3, 8.9/119=2 HB2 GLU 40 - H ASP 236 lone 3 72 - 4 - 5.8/122=2, 8.9/119=1 HB2 ARG 78 - H ASP 236 lone 3 83 - 3 - 3.0/122=1 HB2 ARG 78 - H ASP 36 lone 3 83 - 3 - 3.0/122=1 HB3 HIS 75 - H ASP 36 lone 3 86 - 3 - 6.9/2443=2 HB3 HIS 75 - H ASP 236 lone 2 86 - 3 - 6.9/2443=1 HB3 GLU 85 - H ASP 236 lone 1 58 - 2 - HB3 GLU 85 - H ASP 36 lone 1 58 - 2 - HB3 LEU 54 - H ASP 236 lone 1 78 - 1 - HB3 LEU 54 - H ASP 36 lone 1 78 - 1 - HB3 LEU 66 - H ASP 36 lone 1 90 - 1 - HB3 LEU 66 - H ASP 236 lone 1 90 - 1 - HB3 ARG 71 - H ASP 236 lone 1 88 - 1 - HB3 ARG 71 - H ASP 36 lone 1 88 - 1 - HB3 ARG 94 - H ASP 236 lone 0 91 - 1 - HB3 ARG 94 - H ASP 36 lone 0 91 - 1 - HB VAL 102 - H ASP 236 lone 0 85 - 1 - HB VAL 102 - H ASP 36 lone 0 85 - 1 - HB3 LYS 67 - H ASP 236 lone 0 76 - 1 - HB3 LYS 67 - H ASP 36 lone 0 76 - 1 - Peak 119 from n15no.peaks (4.71, 8.45, 122.33 ppm; 4.30 A): 0 out of 6 assignments used, low quality = 0.30: HA ASN 38 - H ASP 36 OK 21 62 - 33 - 8.8=12, 5.3/114=7, 5.0/122=4, 8.7/112=3...(8) HA ASN 38 - H ASP 236 OK 12 62 - 19 - 5.0/122=4, 5.3/114=3, 8.7/112=2, 341/7.7=2...(9) HA TYR 59 - H ASP 236 lone 4 89 - 4 - 5.4/1509=2 HA TYR 59 - H ASP 36 lone 4 89 - 4 - 5.4/1509=2 HA PHE 60 - H ASP 236 lone 3 88 - 3 - ~328=1 HA PHE 60 - H ASP 36 lone 3 88 - 3 - ~328=1 Peak 121 from n15no.peaks (3.86, 8.45, 122.33 ppm; 4.36 A): 2 out of 16 assignments used, quality = 0.96: HD3 PRO 37 + H ASP 36 OK 81 94 - 86 - 4.8=75, 4.8/112=14, 4.8/113=13, 3.6/114=12...(7) HD2 PRO 37 + H ASP 36 OK 81 94 - 86 - 4.8=75, 4.8/112=14, 4.8/113=13, 3.6/114=12...(7) HD3 PRO 37 - H ASP 236 OK 37 94 - 39 - 4.8/112=9, 4.8/113=9, 3.8/116=8, 3.6/114=6...(9) HD2 PRO 37 - H ASP 236 OK 37 94 - 39 - 4.8/112=9, 4.8/113=9, 3.8/116=8, 3.6/114=6...(9) HD2 PRO 43 - H ASP 236 OK 21 85 - 25 - 2436/3.0=5, 2434/3.9=4, ~2437=3, 398/7.1=3...(9) HD2 PRO 43 - H ASP 36 OK 20 85 - 23 - 2436/3.0=5, 2434/4.2=4, ~2437=3, 398/7.1=3...(9) HB2 SER 100 - H ASP 236 OK 15 92 - 16 - 3.0/1509=8, 1.8/114=3, 929/6.0=2 HB2 SER 100 - H ASP 36 OK 14 92 - 15 - 3.0/1509=8, 1.8/114=3, 929/6.0=2 HA LEU 79 - H ASP 236 OK 10 86 - 12 - 8.8/117=3, 6.3/2443=1, 6.3/2443=1, 3.0/122=1 HA LEU 79 - H ASP 36 poor 9 86 - 10 - 8.8/117=3 HA THR 64 - H ASP 36 lone 2 94 - 2 - HA THR 64 - H ASP 236 lone 2 94 - 2 - HB3 SER 88 - H ASP 236 lone 2 67 - 2 - HB3 SER 88 - H ASP 36 lone 1 67 - 2 - HA3 GLY 48 - H ASP 236 lone 1 53 - 1 - HA3 GLY 48 - H ASP 36 lone 1 53 - 1 - Peak 122 from n15no.peaks (1.42, 8.45, 122.33 ppm; 4.54 A): 2 out of 14 assignments used, quality = 0.47: QB ALA 39 + H ASP 36 OK 30 94 - 32 - 5.0/119=10, 1753/4.2=6, 1754/4.2=5, 7.4/114=3...(10) QB ALA 39 + H ASP 236 OK 25 94 - 26 - 1753/3.9=6, 5.0/119=6, 1754/3.9=5, 1530/7.7=2...(9) QB ALA 57 - H ASP 236 poor 8 70 - 11 - 5.0/1509=3, 1754/3.9=2, 1753/3.9=2, 6.5/119=1 QB ALA 57 - H ASP 36 poor 7 70 - 11 - 5.0/1509=3, 1754/4.2=2, 1753/4.2=2, 6.5/119=1 HB3 ARG 52 - H ASP 36 lone 7 80 - 9 - 1868/8.8=3, 1753/4.2=2, 1754/4.2=2, 1530/7.6=1 HG2 ARG 78 - H ASP 236 lone 7 86 - 8 - 3.0/118=3, 1753/3.9=1, 1754/3.9=1 HG2 ARG 78 - H ASP 36 lone 7 86 - 8 - 3.0/118=3, 1753/4.2=1, 1754/4.2=1 QB ALA 55 - H ASP 236 lone 6 91 - 7 - 1754/3.9=2, 1753/3.9=2 QB ALA 55 - H ASP 36 lone 6 91 - 6 - 1754/4.2=2, 1753/4.2=2 HB3 ARG 52 - H ASP 236 lone 5 80 - 7 - 1753/3.9=2, 1754/3.9=2, 1530/7.7=1 HG2 LYS 77 - H ASP 36 lone 5 94 - 5 - 7.7/2443=2 HG2 LYS 77 - H ASP 236 lone 5 94 - 5 - 7.7/2443=2 HB2 LEU 79 - H ASP 236 lone 5 58 - 8 - 3.0/121=1, 7.3/2443=1, 7.3/2443=1 HB2 LEU 79 - H ASP 36 lone 4 58 - 7 - Peak 123 from n15no.peaks (1.45, 8.02, 121.99 ppm; 3.02 A): 1 out of 22 assignments used, quality = 0.65: * QB ALA 96 + H ALA 96 OK 65 65 - 100 - 2.9=100 QB ALA 39 - H ALA 296 poor 7 73 - 10 - 370/3.0=5, 2.1/124=3 QB ALA 39 - H ALA 96 lone 7 73 - 10 - 370/3.0=5, 2.1/124=3 QB ALA 55 - H ALA 296 lone 6 86 - 7 - 370/3.0=2, 2.1/129=1 QB ALA 55 - H ALA 96 lone 6 86 - 7 - 370/3.0=2, 2.1/129=1 QB ALA 92 - H ALA 96 lone 5 92 - 5 - 56/4.6=2 HB3 ARG 52 - H ALA 296 lone 4 96 - 5 - 56/4.6=2, 370/3.0=2 HB3 ARG 52 - H ALA 96 lone 4 96 - 4 - 56/4.6=2, 370/3.0=2 HG2 LYS 80 - H ALA 296 lone 4 78 - 5 - 3.0/130=1 HG2 LYS 80 - H ALA 96 lone 3 78 - 4 - 3.0/130=1 HG3 LYS 67 - H ALA 96 lone 3 65 - 5 - 2.9/130=2, 7.9/126=1 HG3 LYS 67 - H ALA 296 lone 3 65 - 5 - 2.9/130=2, 7.9/126=1 HB2 LEU 79 - H ALA 296 lone 3 99 - 3 - HB2 LEU 79 - H ALA 96 lone 3 99 - 3 - HG3 LYS 80 - H ALA 296 lone 3 65 - 4 - 3.0/130=1 HG3 LYS 80 - H ALA 96 lone 3 65 - 4 - 3.0/130=1 QB ALA 92 - H ALA 296 lone 2 92 - 2 - HG2 ARG 78 - H ALA 296 lone 2 92 - 2 - HG2 ARG 78 - H ALA 96 lone 2 92 - 2 - HG2 LYS 77 - H ALA 296 lone 2 75 - 3 - 370/3.0=1 HG2 LYS 77 - H ALA 96 lone 2 75 - 2 - 370/3.0=1 QB ALA 96 - H ALA 296 lone 1 65 - 1 - Peak 124 from n15no.peaks (4.28, 8.02, 121.99 ppm; 3.19 A): 0 out of 12 assignments used, low quality = 0.00: HA LEU 82 - H ALA 296 lone 8 91 - 9 - 3.0/1673=6 HA LEU 82 - H ALA 96 lone 8 91 - 9 - 3.0/1673=6 HA ALA 39 - H ALA 296 lone 4 57 - 6 - ~370=2, 2.1/123=2 HA ALA 39 - H ALA 96 lone 4 57 - 6 - ~370=2, 2.1/123=2 HA GLU 40 - H ALA 296 lone 3 84 - 3 - 279/2.9=1 HA GLU 40 - H ALA 96 lone 3 84 - 3 - 279/2.9=1 HA PRO 43 - H ALA 96 lone 2 97 - 2 - 5.7/2594=1 HA PRO 43 - H ALA 296 lone 2 97 - 2 - 5.7/2594=1 HA VAL 102 - H ALA 296 lone 0 95 - 0 - HA VAL 102 - H ALA 96 lone 0 95 - 0 - HA HIS 69 - H ALA 296 lone 0 60 - 1 - HA HIS 69 - H ALA 96 lone 0 60 - 1 - Reference assignment not found: HA ALA 96 - H ALA 96 Peak 125 from n15no.peaks (8.03, 8.02, 121.99 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * H ALA 96 + H ALA 96 OK 93 93 - 100 Peak 126 from n15no.peaks (7.25, 8.02, 121.99 ppm; 4.28 A): 0 out of 4 assignments used, low quality = 0.27: H LEU 66 - H ALA 296 OK 15 96 - 16 - 723/3.0=6, 4.1/1651=3, 4.1/1642=2 H LEU 66 - H ALA 96 OK 15 96 - 15 - 723/3.0=6, 4.1/1651=3, 4.1/1642=2 H ARG 58 - H ALA 296 lone 2 97 - 3 - H ARG 58 - H ALA 96 lone 2 97 - 2 - Peak 129 from n15no.peaks (4.14, 8.02, 121.99 ppm; 4.29 A): 0 out of 20 assignments used, low quality = 0.21: HA GLN 81 - H ALA 296 OK 11 95 - 12 - 5.4/124=5, 6.4/1673=4 HA GLN 81 - H ALA 96 OK 11 95 - 11 - 5.4/124=5, 6.4/1673=4 HA ALA 55 - H ALA 296 lone 9 99 - 9 - ~370=3, 2.1/123=2, 6.1/130=2, 6.1/1642=1 HB THR 64 - H ALA 296 lone 9 98 - 9 - 7.7/126=4, 2552/3.0=4 HA ALA 55 - H ALA 96 lone 9 99 - 9 - ~370=2, 2.1/123=2, 6.1/130=2, 6.1/1642=1 HB THR 64 - H ALA 96 lone 9 98 - 9 - 7.7/126=4, 2552/3.0=4 HA LYS 80 - H ALA 296 lone 9 97 - 9 - 8.1/124=2, 8.5/1673=2, 4.9/130=2 HA LEU 54 - H ALA 296 lone 9 99 - 9 - 3.0/130=4, 3.0/1642=2, 5.0/123=1 HA LYS 80 - H ALA 96 lone 8 97 - 9 - 8.1/124=2, 8.5/1673=2, 4.9/130=1 HA LEU 54 - H ALA 96 lone 8 99 - 8 - 3.0/130=4, 3.0/1642=2 HA GLU 91 - H ALA 96 lone 5 98 - 5 - 174/7.9=2, ~699=1 HB THR 68 - H ALA 296 lone 5 98 - 5 - 2552/3.0=2 HB THR 68 - H ALA 96 lone 5 98 - 5 - 2552/3.0=2 HA GLU 91 - H ALA 296 lone 3 98 - 3 - HA ARG 78 - H ALA 296 lone 2 93 - 2 - HA ARG 78 - H ALA 96 lone 2 93 - 2 - HA LEU 50 - H ALA 296 lone 1 84 - 1 - HA LEU 50 - H ALA 96 lone 1 84 - 1 - HA HIS 75 - H ALA 296 lone 1 65 - 2 - HA HIS 75 - H ALA 96 lone 1 65 - 2 - Peak 130 from n15no.peaks (1.69, 8.02, 121.99 ppm; 4.40 A): 0 out of 18 assignments used, low quality = 0.45: HG3 ARG 94 - H ALA 96 OK 14 63 - 22 - 8.3=15, 176/7.9=5, 684/7.5=3 HB2 LEU 54 - H ALA 296 OK 11 80 - 14 - ~906=3, 1.8/1642=3, ~1366=3, 3.0/129=2 HD3 LYS 67 - H ALA 96 OK 11 97 - 11 - 8.8/126=3, 727/3.0=2, 2.9/123=1, 2.9/1927=1 HD3 LYS 67 - H ALA 296 OK 10 97 - 11 - 8.8/126=3, 727/3.0=2, 2.9/123=1, 2.9/1927=1 HB2 LEU 54 - H ALA 96 OK 10 80 - 13 - 1.8/1642=3, ~906=3, ~1366=3, 3.0/129=2 HD3 LYS 80 - H ALA 296 lone 6 84 - 8 - 4.9/129=2, 727/3.0=1, 3.0/123=1 HD3 LYS 80 - H ALA 96 lone 6 84 - 7 - 4.9/129=1, 727/3.0=1, 3.0/123=1 HD3 LYS 77 - H ALA 296 lone 2 60 - 3 - HD3 LYS 77 - H ALA 96 lone 2 60 - 3 - HG3 ARG 94 - H ALA 296 lone 1 63 - 2 - 176/7.7=1 HD3 LYS 76 - H ALA 296 lone 1 99 - 1 - HG3 LYS 76 - H ALA 296 lone 1 96 - 1 - HG3 LYS 76 - H ALA 96 lone 1 96 - 1 - HD3 LYS 76 - H ALA 96 lone 1 99 - 1 - HG2 ARG 71 - H ALA 296 lone 1 99 - 1 - HG2 ARG 71 - H ALA 96 lone 1 99 - 1 - HG3 LYS 73 - H ALA 296 lone 1 75 - 1 - HG3 LYS 73 - H ALA 96 lone 1 75 - 1 - Peak 131 from n15no.peaks (4.29, 8.56, 121.75 ppm; 2.99 A): 0 out of 0 assignments used, low quality = 0.00: Peak 132 from n15no.peaks (8.57, 8.56, 121.75 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 133 from n15no.peaks (2.29, 8.56, 121.75 ppm; 4.38 A): 0 out of 0 assignments used, low quality = 0.00: Peak 134 from n15no.peaks (8.25, 8.56, 121.75 ppm; 3.82 A): 0 out of 0 assignments used, low quality = 0.00: Peak 135 from n15no.peaks (1.63, 8.56, 121.75 ppm; 4.37 A): 0 out of 0 assignments used, low quality = 0.00: Peak 136 from n15no.peaks (2.05, 8.56, 121.75 ppm; 3.93 A): 0 out of 0 assignments used, low quality = 0.00: Peak 137 from n15no.peaks (1.87, 8.56, 121.75 ppm; 4.67 A): 0 out of 0 assignments used, low quality = 0.00: Peak 138 from n15no.peaks (8.44, 8.43, 121.69 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 139 from n15no.peaks (4.05, 8.43, 121.69 ppm; 3.33 A): 0 out of 0 assignments used, low quality = 0.00: Peak 140 from n15no.peaks (2.43, 8.43, 121.69 ppm; 3.93 A): 0 out of 0 assignments used, low quality = 0.00: Peak 141 from n15no.peaks (1.94, 8.43, 121.69 ppm; 3.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 142 from n15no.peaks (3.17, 8.43, 121.69 ppm; 3.65 A): 0 out of 0 assignments used, low quality = 0.00: Peak 143 from n15no.peaks (4.44, 8.43, 121.69 ppm; 2.81 A): 0 out of 0 assignments used, low quality = 0.00: Peak 144 from n15no.peaks (1.81, 8.43, 121.69 ppm; 3.98 A): 0 out of 0 assignments used, low quality = 0.00: Peak 145 from n15no.peaks (0.80, 8.43, 121.69 ppm; 4.21 A): 0 out of 0 assignments used, low quality = 0.00: Peak 146 from n15no.peaks (3.29, 8.43, 121.69 ppm; 4.06 A): 0 out of 0 assignments used, low quality = 0.00: Peak 147 from n15no.peaks (7.98, 8.43, 121.69 ppm; 3.70 A): 0 out of 0 assignments used, low quality = 0.00: Peak 148 from n15no.peaks (4.68, 8.43, 121.69 ppm; 3.89 A): 0 out of 0 assignments used, low quality = 0.00: Peak 149 from n15no.peaks (4.79, 8.43, 121.69 ppm; 4.20 A): 0 out of 0 assignments used, low quality = 0.00: Peak 150 from n15no.peaks (1.72, 8.27, 121.62 ppm; 3.26 A): 0 out of 0 assignments used, low quality = 0.00: Peak 151 from n15no.peaks (4.37, 8.27, 121.62 ppm; 2.86 A): 0 out of 0 assignments used, low quality = 0.00: Peak 152 from n15no.peaks (8.28, 8.27, 121.62 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 153 from n15no.peaks (1.40, 8.27, 121.62 ppm; 3.92 A): 0 out of 0 assignments used, low quality = 0.00: Peak 154 from n15no.peaks (4.62, 8.27, 121.62 ppm; 3.93 A): 0 out of 0 assignments used, low quality = 0.00: Peak 155 from n15no.peaks (1.86, 8.27, 121.62 ppm; 3.90 A): 0 out of 0 assignments used, low quality = 0.00: Peak 157 from n15no.peaks (1.64, 8.02, 121.59 ppm; 3.18 A): 0 out of 0 assignments used, low quality = 0.00: Peak 158 from n15no.peaks (4.57, 8.02, 121.59 ppm; 3.10 A): 0 out of 0 assignments used, low quality = 0.00: Peak 159 from n15no.peaks (2.69, 8.02, 121.59 ppm; 3.87 A): 0 out of 0 assignments used, low quality = 0.00: Peak 160 from n15no.peaks (8.52, 8.02, 121.59 ppm; 3.64 A): 0 out of 0 assignments used, low quality = 0.00: Peak 161 from n15no.peaks (4.32, 8.02, 121.59 ppm; 3.32 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA ALA 96 - H ALA 96 Peak 162 from n15no.peaks (8.04, 8.02, 121.59 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H ALA 96 - H ALA 96 Peak 163 from n15no.peaks (0.89, 8.02, 121.59 ppm; 4.37 A): 0 out of 0 assignments used, low quality = 0.00: Peak 164 from n15no.peaks (4.43, 8.49, 121.27 ppm; 2.98 A): 0 out of 0 assignments used, low quality = 0.00: Peak 165 from n15no.peaks (8.51, 8.49, 121.27 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 166 from n15no.peaks (1.98, 8.49, 121.27 ppm; 3.74 A): 0 out of 0 assignments used, low quality = 0.00: Peak 167 from n15no.peaks (2.31, 8.49, 121.27 ppm; 4.16 A): 0 out of 0 assignments used, low quality = 0.00: Peak 168 from n15no.peaks (4.25, 8.49, 121.27 ppm; 4.00 A): 0 out of 0 assignments used, low quality = 0.00: Peak 170 from n15no.peaks (1.85, 8.03, 121.19 ppm; 3.22 A): 1 out of 10 assignments used, quality = 0.57: * HB3 ARG 94 + H ARG 94 OK 57 84 - 68 - 3.9=54, 2.9/176=12, 4.6/59=9, 7.1/181=3...(7) HB3 ARG 94 - H ARG 294 lone 8 84 - 9 - 2.9/176=3, 3.0/172=2, 4.6/59=1, 7.1/181=1 HB3 LEU 54 - H ARG 294 lone 3 96 - 3 - HB3 LEU 54 - H ARG 94 lone 3 96 - 3 - HB3 LEU 66 - H ARG 294 lone 2 86 - 2 - HB3 LEU 66 - H ARG 94 lone 2 86 - 2 - HG3 ARG 71 - H ARG 294 lone 1 99 - 1 - HG3 ARG 71 - H ARG 94 lone 1 99 - 1 - HB3 ARG 71 - H ARG 294 lone 1 89 - 1 - HB3 ARG 71 - H ARG 94 lone 1 89 - 1 - Peak 171 from n15no.peaks (8.04, 8.03, 121.19 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * H ARG 94 + H ARG 94 OK 95 95 - 100 Peak 172 from n15no.peaks (4.20, 8.03, 121.19 ppm; 3.22 A): 3 out of 10 assignments used, quality = 0.90: * HA ARG 94 + H ARG 94 OK 82 82 - 100 - 3.0=100 HA ALA 92 + H ARG 94 OK 39 99 - 40 - 3.6/181=14, 6.5=12, 2.1/178=5, 5.8/173=4...(8) HA ALA 92 + H ARG 294 OK 12 99 - 12 - 3.6/181=5, 2.1/178=2, 5.4/174=1 HA ARG 94 - H ARG 294 poor 10 82 - 12 - 3.0/170=2, 3.8/176=2, 3.6/59=2, 6.2/181=2 HA3 GLY 47 - H ARG 294 lone 1 99 - 1 - HA3 GLY 47 - H ARG 94 lone 1 99 - 1 - HA CYS 56 - H ARG 294 lone 1 99 - 1 - HA CYS 56 - H ARG 94 lone 1 99 - 1 - HB3 SER 72 - H ARG 294 lone 0 76 - 1 - HB3 SER 72 - H ARG 94 lone 0 76 - 1 - Peak 173 from n15no.peaks (2.05, 8.03, 121.19 ppm; 3.62 A): 3 out of 18 assignments used, quality = 0.86: * HB3 GLU 93 + H ARG 94 OK 79 94 - 84 - 4.1=68, 4.0/181=16, 3.0/180=13, 238/3.6=7...(12) HB3 GLU 91 + H ARG 94 OK 18 84 - 21 - 3.0/174=8, 7.6/181=4, 6.1/172=3, 6.0/178=3...(7) HB3 GLU 93 + H ARG 294 OK 18 94 - 19 - 4.0/181=5, 3.0/180=4, 295/4.6=2, 1538/3.6=1 HB3 GLU 91 - H ARG 294 lone 8 84 - 9 - 3.0/174=3, 7.6/181=1 HB3 GLU 90 - H ARG 94 lone 5 63 - 9 - 6.2/174=2, 7.8/178=1, 8.7/172=1, 295/4.6=1 HG3 PRO 46 - H ARG 294 lone 4 99 - 4 - 2.3/177=1 HG3 PRO 46 - H ARG 94 lone 4 99 - 4 - 2.3/177=1 HG3 ARG 78 - H ARG 294 lone 3 80 - 3 - HG3 ARG 78 - H ARG 94 lone 3 80 - 3 - HB3 GLU 90 - H ARG 294 lone 3 63 - 4 - 6.2/174=1 HB2 GLU 85 - H ARG 94 lone 2 68 - 3 - HB2 GLU 85 - H ARG 294 lone 2 68 - 3 - HB3 PRO 43 - H ARG 294 lone 2 76 - 2 - 6.6/2594=1 HB3 PRO 43 - H ARG 94 lone 2 76 - 2 - 6.6/2594=1 HG3 PRO 43 - H ARG 294 lone 2 66 - 2 - 7.3/2594=1 HG3 PRO 43 - H ARG 94 lone 1 66 - 2 - HG2 PRO 37 - H ARG 294 lone 1 73 - 1 - HG2 PRO 37 - H ARG 94 lone 1 73 - 1 - Peak 174 from n15no.peaks (4.14, 8.03, 121.19 ppm; 3.24 A): 0 out of 20 assignments used, low quality = 0.16: HA GLU 91 - H ARG 94 OK 16 99 - 16 - 6.8/181=4, 5.4/172=3, 4.9/178=3, 3.0/173=3 HA GLU 91 - H ARG 294 lone 6 99 - 7 - 6.8/181=1, 3.0/173=1 HA GLN 81 - H ARG 294 lone 5 96 - 5 - 6.4/177=1 HA GLN 81 - H ARG 94 lone 5 96 - 5 - 6.4/177=1 HA LYS 80 - H ARG 294 lone 4 96 - 5 - HA LYS 80 - H ARG 94 lone 4 96 - 5 - HB THR 68 - H ARG 94 lone 2 98 - 2 - HA LEU 54 - H ARG 294 lone 2 99 - 2 - HB THR 68 - H ARG 294 lone 2 98 - 2 - HA LEU 54 - H ARG 94 lone 2 99 - 2 - HA ARG 78 - H ARG 294 lone 2 92 - 2 - HA ARG 78 - H ARG 94 lone 2 92 - 2 - HA ALA 55 - H ARG 294 lone 1 99 - 1 - HA ALA 55 - H ARG 94 lone 1 99 - 1 - HB THR 64 - H ARG 294 lone 1 98 - 1 - HB THR 64 - H ARG 94 lone 1 98 - 1 - HA LEU 50 - H ARG 294 lone 1 86 - 1 - HA LEU 50 - H ARG 94 lone 1 86 - 1 - HA HIS 75 - H ARG 294 lone 1 63 - 1 - HA HIS 75 - H ARG 94 lone 1 63 - 1 - Peak 176 from n15no.peaks (1.70, 8.03, 121.19 ppm; 3.81 A): 2 out of 14 assignments used, quality = 0.64: * HG3 ARG 94 + H ARG 94 OK 59 86 - 69 - 4.9=46, 2.9/170=25, 5.1/59=12, 8.0/181=4...(7) HG3 ARG 94 + H ARG 294 OK 12 86 - 14 - 1936=4, 2.9/170=3, 3.8/172=2, 5.1/59=2 HD3 LYS 80 - H ARG 294 lone 5 97 - 6 - 4.9/174=1 HD3 LYS 80 - H ARG 94 lone 5 97 - 6 - 4.9/174=1 HD3 LYS 67 - H ARG 294 lone 3 99 - 3 - HD3 LYS 67 - H ARG 94 lone 3 99 - 3 - HG2 ARG 71 - H ARG 294 lone 3 96 - 3 - HG2 ARG 71 - H ARG 94 lone 2 96 - 3 - HD3 LYS 76 - H ARG 294 lone 2 95 - 2 - HD3 LYS 76 - H ARG 94 lone 2 95 - 2 - HG3 LYS 76 - H ARG 294 lone 2 82 - 2 - HG3 LYS 76 - H ARG 94 lone 1 82 - 2 - HD3 LYS 77 - H ARG 294 lone 1 84 - 1 - HD3 LYS 77 - H ARG 94 lone 1 84 - 1 - Peak 177 from n15no.peaks (1.60, 8.03, 121.19 ppm; 3.80 A): 0 out of 12 assignments used, low quality = 0.29: HB2 LEU 82 - H ARG 294 OK 16 98 - 16 - 1673=10, 266/2.9=3, 1673/7.7=2 HB2 LEU 82 - H ARG 94 OK 15 98 - 16 - 1673=10, 266/3.0=3, 1673/7.9=2 HB3 LEU 79 - H ARG 294 lone 8 99 - 8 - 266/2.9=2, 1.8/178=1 HB3 LEU 79 - H ARG 94 lone 7 99 - 7 - 266/3.0=2, 1.8/178=1 HB2 ARG 52 - H ARG 294 lone 7 98 - 7 - 266/2.9=3, 60/4.6=1, 1.8/178=1 HB2 ARG 52 - H ARG 94 lone 6 98 - 7 - 266/3.0=3, 60/4.5=1, 1.8/178=1 HB2 PRO 46 - H ARG 294 lone 3 66 - 5 - 266/2.9=1, ~264=1 HB2 PRO 46 - H ARG 94 lone 3 66 - 5 - 266/3.0=1, ~264=1 HD2 LYS 76 - H ARG 294 lone 2 63 - 3 - HD2 LYS 76 - H ARG 94 lone 2 63 - 3 - HG LEU 50 - H ARG 94 lone 1 82 - 1 - HG LEU 50 - H ARG 294 lone 1 82 - 1 - Peak 178 from n15no.peaks (1.46, 8.03, 121.19 ppm; 4.57 A): 3 out of 20 assignments used, quality = 0.92: * QB ALA 92 + H ARG 94 OK 81 99 - 82 - 6.2=39, 3.6/181=26, 2.1/172=13, 6.4/180=11...(14) QB ALA 96 + H ARG 94 OK 43 86 - 50 - 7.8=20, 5.2/59=17, 3.6/378=7, 7.8/170=7...(7) QB ALA 92 + H ARG 294 OK 29 99 - 29 - 3.6/181=9, 2.1/172=4, 6.4/180=3, 4.9/174=3...(8) HB2 LEU 79 - H ARG 294 OK 14 97 - 14 - 1.8/177=5, ~266=2, 5.8/174=2, 2339/2.9=1 HB2 LEU 79 - H ARG 94 OK 14 97 - 14 - 1.8/177=5, ~266=2, 5.8/174=1, 2339/3.0=1 HG2 LYS 80 - H ARG 294 OK 12 93 - 12 - 3.9/174=3, 3.0/176=2, 870/4.0=1, 2339/2.9=1...(6) HB3 ARG 52 - H ARG 294 OK 12 84 - 14 - 1.8/177=4, 56/4.6=3, ~266=3, 2339/2.9=1 HG2 LYS 80 - H ARG 94 OK 11 93 - 12 - 3.9/174=3, 3.0/176=2, 870/3.9=1, 2339/3.0=1...(6) HB3 ARG 52 - H ARG 94 OK 11 84 - 13 - 1.8/177=4, 56/4.5=3, ~266=3, 2339/3.0=1 HG3 LYS 80 - H ARG 294 OK 10 86 - 12 - 3.9/174=3, 3.0/176=2, 870/4.0=1, 6.6/174=1...(6) HG3 LYS 80 - H ARG 94 OK 10 86 - 12 - 3.9/174=3, 3.0/176=2, 870/3.9=1, 6.6/174=1...(6) QB ALA 96 - H ARG 294 lone 8 86 - 9 - 5.2/59=3, 3.6/378=2, 8.2/1936=1, 7.8/170=1 HD2 LYS 80 - H ARG 294 lone 6 76 - 7 - 1.8/176=2, 4.9/174=2 HD2 LYS 80 - H ARG 94 lone 5 76 - 7 - 1.8/176=2, 4.9/174=2 HG3 LYS 67 - H ARG 294 lone 5 86 - 6 - ~266=2, 2.9/176=1 HG3 LYS 67 - H ARG 94 lone 5 86 - 6 - ~266=2, 2.9/176=1 HG2 ARG 78 - H ARG 294 lone 5 76 - 6 - 3.8/174=1, 8.0/177=1 HG2 ARG 78 - H ARG 94 lone 5 76 - 6 - 3.8/174=1 QB ALA 55 - H ARG 294 lone 4 66 - 6 - 2.1/174=1 QB ALA 55 - H ARG 94 lone 4 66 - 6 - 2.1/174=1 Peak 180 from n15no.peaks (2.27, 8.03, 121.19 ppm; 5.01 A): 2 out of 2 assignments used, quality = 0.70: * HG2 GLU 93 + H ARG 94 OK 63 66 - 97 - 5.2=90, 3.0/173=22, 5.0/181=22, 234/3.6=14...(12) HG2 GLU 93 + H ARG 294 OK 17 66 - 27 - 5.0/181=8, 3.0/173=5, 234/3.6=3, 6.4/178=2...(10) Peak 181 from n15no.peaks (8.25, 8.03, 121.19 ppm; 3.51 A): 2 out of 4 assignments used, quality = 0.56: * H GLU 93 + H ARG 94 OK 48 76 - 64 - 4.6=44, 4.0/173=10, 5.0/180=8, 3.6/172=7...(9) H GLU 93 + H ARG 294 OK 16 76 - 21 - 300=7, 5.0/180=2, 4.0/173=2, 3.6/172=2...(7) H GLU 85 - H ARG 294 lone 2 73 - 2 - H GLU 85 - H ARG 94 lone 2 73 - 2 - Peak 182 from n15no.peaks (2.01, 8.18, 120.86 ppm; 2.99 A): 0 out of 0 assignments used, low quality = 0.00: Peak 183 from n15no.peaks (4.17, 8.18, 120.86 ppm; 3.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 184 from n15no.peaks (2.28, 8.18, 120.86 ppm; 3.49 A): 0 out of 0 assignments used, low quality = 0.00: Peak 185 from n15no.peaks (4.61, 8.18, 120.86 ppm; 3.17 A): 0 out of 0 assignments used, low quality = 0.00: Peak 186 from n15no.peaks (2.73, 8.18, 120.86 ppm; 3.66 A): 0 out of 0 assignments used, low quality = 0.00: Peak 187 from n15no.peaks (8.20, 8.18, 120.86 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 188 from n15no.peaks (1.86, 8.18, 120.86 ppm; 4.65 A): 0 out of 0 assignments used, low quality = 0.00: Peak 189 from n15no.peaks (1.46, 8.18, 120.86 ppm; 5.00 A): 0 out of 0 assignments used, low quality = 0.00: Peak 191 from n15no.peaks (4.74, 8.18, 120.86 ppm; 4.38 A): 0 out of 0 assignments used, low quality = 0.00: Peak 192 from n15no.peaks (4.29, 8.25, 120.86 ppm; 3.03 A): 0 out of 0 assignments used, low quality = 0.00: Peak 193 from n15no.peaks (1.77, 8.25, 120.86 ppm; 3.71 A): 0 out of 0 assignments used, low quality = 0.00: Peak 194 from n15no.peaks (1.42, 8.25, 120.86 ppm; 3.94 A): 0 out of 0 assignments used, low quality = 0.00: Peak 196 from n15no.peaks (8.26, 8.25, 120.86 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 197 from n15no.peaks (1.87, 8.25, 120.86 ppm; 4.25 A): 0 out of 0 assignments used, low quality = 0.00: Peak 199 from n15no.peaks (4.55, 7.81, 120.91 ppm; 4.35 A): 0 out of 0 assignments used, low quality = 0.00: Peak 202 from n15no.peaks (2.02, 8.47, 120.81 ppm; 3.07 A): 4 out of 20 assignments used, quality = 0.75: * HB3 GLU 90 + H GLU 90 OK 50 99 - 51 - 4.0=44, 4.5/207=4, 5.8/2340=3, 8.7/203=2...(6) HB2 GLU 85 + H GLU 290 OK 21 99 - 22 - 2505=14, 3.0/204=4, 939/4.6=1, 4.0/207=1 HB2 GLU 85 + H GLU 90 OK 21 99 - 22 - 2505=14, 3.0/204=4, 939/4.6=1, 4.0/207=1 HB3 GLU 91 + H GLU 90 OK 19 95 - 20 - 7.1=8, 3.8/207=5, 6.1/203=3, 4.6/207=2...(6) HB3 GLU 90 - H GLU 290 lone 4 99 - 4 - HB ILE 61 - H GLU 290 lone 4 60 - 6 - 3.0/208=4 HB ILE 61 - H GLU 90 lone 4 60 - 6 - 3.0/208=4 HB3 GLU 91 - H GLU 290 lone 3 95 - 4 - HG2 PRO 37 - H GLU 290 lone 2 98 - 2 - HG2 PRO 37 - H GLU 90 lone 2 98 - 2 - HG3 PRO 43 - H GLU 290 lone 1 99 - 1 - HG3 PRO 46 - H GLU 290 lone 1 95 - 2 - HG3 PRO 46 - H GLU 90 lone 1 95 - 2 - HG3 PRO 43 - H GLU 90 lone 1 99 - 1 - HB3 PRO 43 - H GLU 290 lone 1 98 - 1 - HB3 PRO 43 - H GLU 90 lone 1 98 - 1 - HG3 ARG 78 - H GLU 290 lone 1 96 - 1 - HG3 ARG 78 - H GLU 90 lone 1 96 - 1 - HB3 GLU 40 - H GLU 90 lone 0 66 - 1 - HB3 GLU 40 - H GLU 290 lone 0 66 - 1 - Peak 203 from n15no.peaks (4.20, 8.47, 120.81 ppm; 3.11 A): 0 out of 14 assignments used, low quality = 0.13: HA ALA 92 - H GLU 90 OK 13 99 - 13 - 2.9/207=4, 3.6/207=2, 8.7/202=2, 6.5/207=2 HA ALA 92 - H GLU 290 lone 5 99 - 5 - 3.6/207=1, 2.9/207=1 HA ARG 94 - H GLU 90 lone 4 88 - 5 - 6.8/204=1 HA ARG 94 - H GLU 290 lone 3 88 - 3 - HA3 GLY 47 - H GLU 290 lone 2 98 - 2 - HA3 GLY 47 - H GLU 90 lone 2 98 - 2 - HB3 SER 72 - H GLU 290 lone 1 82 - 1 - HB3 SER 72 - H GLU 90 lone 1 82 - 1 - HA ALA 95 - H GLU 90 lone 1 60 - 1 - HB2 SER 72 - H GLU 290 lone 1 63 - 1 - HB2 SER 72 - H GLU 90 lone 1 63 - 1 - HA ALA 95 - H GLU 290 lone 0 60 - 1 - HA CYS 56 - H GLU 290 lone 0 99 - 0 - HA CYS 56 - H GLU 90 lone 0 99 - 0 - Reference assignment not found: HA GLN 89 - H GLU 90 Peak 204 from n15no.peaks (2.31, 8.47, 120.81 ppm; 3.79 A): 4 out of 6 assignments used, quality = 0.51: HG2 GLU 93 + H GLU 90 OK 20 95 - 21 - 572/3.0=5, 941/4.6=5, 7.4/203=3, 5.0/207=2...(8) HG3 GLU 85 + H GLU 290 OK 16 98 - 17 - 3.0/2505=12, 941/4.6=1, 4.9/207=1 HG3 GLU 85 + H GLU 90 OK 16 98 - 17 - 3.0/2505=12, 4.9/207=1, 941/4.6=1 HG2 GLU 93 + H GLU 290 OK 13 95 - 13 - 572/3.0=3, 941/4.6=3, 5.0/207=1, 3.8/2419=1 HB2 PRO 37 - H GLU 290 lone 2 98 - 2 - HB2 PRO 37 - H GLU 90 lone 2 98 - 2 - Peak 205 from n15no.peaks (2.13, 8.47, 120.81 ppm; 3.72 A): 0 out of 2 assignments used, low quality = 0.00: HG3 PRO 46 - H GLU 290 lone 1 39 - 2 - HG3 PRO 46 - H GLU 90 lone 1 39 - 2 - Peak 206 from n15no.peaks (8.48, 8.47, 120.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H GLU 90 + H GLU 90 OK 92 92 - 100 Peak 207 from n15no.peaks (8.21, 8.47, 120.81 ppm; 3.47 A): 5 out of 12 assignments used, quality = 0.74: * H GLU 91 + H GLU 90 OK 44 82 - 53 - 4.6=42, 4.5/202=6, 3.8/202=3, 6.5/203=3...(8) H ALA 92 + H GLU 90 OK 28 86 - 33 - 2.9/203=12, 7.8=9, 49/8.6=5, 51/4.0=4...(7) H GLU 93 + H GLU 90 OK 19 84 - 22 - 3.6/203=10, 5.0/204=4, 297/8.6=3, 3.0/2419=2...(7) H GLU 85 + H GLU 290 OK 11 86 - 13 - 4.0/2505=8, 4.9/204=3 H GLU 85 + H GLU 90 OK 11 86 - 13 - 4.0/2505=8, 4.9/204=3 H GLU 93 - H GLU 290 poor 9 84 - 11 - 3.6/203=4, 5.0/204=3, 3.0/2419=1 H ALA 92 - H GLU 290 lone 7 86 - 8 - 2.9/203=4 H GLU 91 - H GLU 290 lone 6 82 - 8 - 6.5/203=1, 944/3.0=1 H TYR 101 - H GLU 290 lone 4 96 - 5 - 918/4.4=2 H TYR 101 - H GLU 90 lone 4 96 - 4 - 918/4.7=2 H GLU 40 - H GLU 90 lone 1 98 - 1 - H GLU 40 - H GLU 290 lone 1 98 - 1 - Peak 208 from n15no.peaks (3.97, 8.47, 120.81 ppm; 4.42 A): 0 out of 6 assignments used, low quality = 0.30: HA ILE 61 - H GLU 290 OK 16 99 - 17 - 66/4.5=8, 235/6.9=3, 954/7.8=2, ~2634=2 HA ILE 61 - H GLU 90 OK 16 99 - 16 - 66/4.6=7, 235/6.5=3, 954/7.9=2, ~2634=2 HB3 SER 83 - H GLU 290 lone 7 84 - 8 - 66/4.5=2, 235/6.9=2, 954/7.8=1 HB3 SER 83 - H GLU 90 lone 7 84 - 8 - 66/4.6=2, 235/6.5=2 HA2 GLY 49 - H GLU 290 lone 5 99 - 5 - 66/4.5=2 HA2 GLY 49 - H GLU 90 lone 5 99 - 5 - 66/4.6=2, 235/6.5=1 Peak 210 from n15no.peaks (4.36, 8.05, 120.60 ppm; 3.57 A): 0 out of 0 assignments used, low quality = 0.00: Peak 211 from n15no.peaks (8.07, 8.05, 120.60 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 212 from n15no.peaks (0.95, 8.05, 120.60 ppm; 4.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 213 from n15no.peaks (1.36, 8.05, 120.60 ppm; 4.44 A): 0 out of 0 assignments used, low quality = 0.00: Peak 214 from n15no.peaks (2.09, 8.05, 120.60 ppm; 4.92 A): 0 out of 0 assignments used, low quality = 0.00: Peak 216 from n15no.peaks (2.70, 8.21, 120.40 ppm; 3.24 A): 0 out of 0 assignments used, low quality = 0.00: Peak 217 from n15no.peaks (4.31, 8.21, 120.40 ppm; 3.06 A): 0 out of 0 assignments used, low quality = 0.00: Peak 218 from n15no.peaks (4.59, 8.21, 120.40 ppm; 3.44 A): 0 out of 0 assignments used, low quality = 0.00: Peak 219 from n15no.peaks (8.23, 8.21, 120.40 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 220 from n15no.peaks (1.63, 8.21, 120.40 ppm; 3.98 A): 0 out of 0 assignments used, low quality = 0.00: Peak 222 from n15no.peaks (1.73, 8.21, 120.40 ppm; 4.90 A): 0 out of 0 assignments used, low quality = 0.00: Peak 223 from n15no.peaks (4.21, 7.97, 120.38 ppm; 3.08 A): 0 out of 0 assignments used, low quality = 0.00: Peak 224 from n15no.peaks (1.82, 7.97, 120.38 ppm; 3.19 A): 0 out of 0 assignments used, low quality = 0.00: Peak 225 from n15no.peaks (4.05, 7.97, 120.38 ppm; 3.46 A): 0 out of 0 assignments used, low quality = 0.00: Peak 226 from n15no.peaks (7.98, 7.97, 120.38 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 227 from n15no.peaks (1.16, 7.97, 120.38 ppm; 3.71 A): 0 out of 0 assignments used, low quality = 0.00: Peak 228 from n15no.peaks (1.39, 7.97, 120.38 ppm; 3.64 A): 0 out of 0 assignments used, low quality = 0.00: Peak 229 from n15no.peaks (0.80, 7.97, 120.38 ppm; 3.72 A): 0 out of 0 assignments used, low quality = 0.00: Peak 230 from n15no.peaks (8.43, 7.97, 120.38 ppm; 3.60 A): 0 out of 0 assignments used, low quality = 0.00: Peak 231 from n15no.peaks (8.19, 7.97, 120.38 ppm; 3.35 A): 0 out of 0 assignments used, low quality = 0.00: Peak 232 from n15no.peaks (2.02, 7.97, 120.38 ppm; 4.01 A): 0 out of 0 assignments used, low quality = 0.00: Peak 233 from n15no.peaks (2.26, 7.97, 120.38 ppm; 4.46 A): 0 out of 0 assignments used, low quality = 0.00: Peak 235 from n15no.peaks (3.79, 7.90, 120.21 ppm; 3.19 A): 3 out of 28 assignments used, quality = 0.99: * HA PHE 70 + H PHE 70 OK 93 93 - 100 - 3.0=100 HA SER 63 + H THR 64 OK 69 87 - 79 - 3.6=72, 3.0/684=9, 3.0/249=9, 5.6/242=5...(7) HB3 SER 63 + H THR 64 OK 52 100 - 52 - 4.4=37, 1.8/249=10, 4.1/684=7, 6.8/242=3...(6) HA PHE 70 - H PHE 270 OK 43 93 - 46 - 3.6/239=7, 3.0/237=7, 3.7/243=5, 1512/4.5=5...(17) HA THR 68 - H PHE 70 OK 35 81 - 43 - 6.8=10, 3.6/487=7, 1891/3.6=5, 2478/4.6=5...(14) HA LYS 67 - H PHE 270 OK 30 99 - 31 - 1979/4.5=6, 2189/4.0=5, 1985=5, 3.6/855=3...(9) HA THR 68 - H PHE 270 OK 30 81 - 37 - 3.6/487=6, 2478/4.6=5, 1891/3.6=4, 3.0/855=4...(16) HA LYS 67 - H PHE 70 OK 28 99 - 29 - 1979/4.4=6, 2189/4.1=5, 1985=4, 3.6/855=4...(7) HB3 SER 63 - H THR 264 OK 22 100 - 23 - 1.8/249=5, 4.1/684=4, 3.0/1978=3, 1971/4.4=3...(9) HA SER 63 - H THR 264 OK 22 87 - 25 - 3.0/684=5, 3.0/249=4, 147/4.4=3, 3.0/1972=3...(9) HA PHE 70 - H THR 264 OK 10 94 - 11 - 3.6/239=2, 3.0/1511=1, 3.7/243=1, 1515=1 HA PHE 70 - H THR 64 OK 10 94 - 11 - 3.6/239=1, 3.0/237=1, 3.7/243=1, 1515=1 HA SER 63 - H PHE 270 poor 10 85 - 11 - 3.0/684=2, 3.0/249=2, 3.0/1972=1, 1978=1 HB3 SER 63 - H PHE 270 lone 10 99 - 10 - 1.8/249=2, 4.1/684=1, 3.0/1978=1, 1972=1 HA SER 63 - H PHE 70 poor 9 85 - 11 - 3.0/684=2, 3.0/249=1, 3.0/1972=1 HB3 SER 63 - H PHE 70 lone 9 99 - 9 - 1.8/249=2, 4.1/684=1, 3.0/1978=1, 1972=1 HA THR 68 - H THR 64 lone 8 83 - 9 - 3.0/855=2, 3.6/487=2 HA THR 68 - H THR 264 lone 7 83 - 9 - 3.0/855=2, 3.6/487=2 HA LYS 67 - H THR 64 lone 6 100 - 6 - 3.6/855=2 HA LYS 67 - H THR 264 lone 6 100 - 6 - 3.6/855=2 HD2 PRO 46 - H PHE 270 lone 3 97 - 3 - HD2 PRO 46 - H PHE 70 lone 3 97 - 3 - HD2 PRO 46 - H THR 64 lone 1 98 - 1 - HD2 PRO 46 - H THR 264 lone 1 98 - 1 - HA3 GLY 99 - H THR 264 lone 0 63 - 1 - HA3 GLY 99 - H THR 64 lone 0 63 - 1 - HA3 GLY 99 - H PHE 270 lone 0 61 - 1 - HA3 GLY 99 - H PHE 70 lone 0 61 - 1 - Peak 236 from n15no.peaks (2.93, 7.90, 120.21 ppm; 3.47 A): 8 out of 20 assignments used, quality = 0.90: HB3 HIS 69 + H PHE 70 OK 49 77 - 63 - 4.5=45, 1.8/246=8, 4.0/487=7, 4.0/1524=7...(11) HB3 HIS 69 + H PHE 270 OK 34 77 - 45 - 4.0/487=6, 4.0/1524=5, 788/3.6=5, 1.8/246=5...(17) * HB3 ASP 62 + H THR 64 OK 30 100 - 30 - 679/4.6=8, 8.1=8, 2040/4.0=4, 6.9/249=3...(8) HB3 ASP 62 + H THR 264 OK 20 100 - 21 - 4.4/684=4, 679/4.6=3, 1882/3.0=3, 2040/4.0=3...(10) HB2 CYS 53 + H PHE 270 OK 17 97 - 17 - 2241/6.1=4, 272/4.5=4, 2248/4.6=2, 2248/6.5=2 HB2 CYS 53 + H PHE 70 OK 16 97 - 16 - 2241/6.0=4, 272/4.4=4, 2248/4.6=2, 2248/6.4=2 HB3 HIS 69 + H THR 264 OK 13 80 - 16 - 1.8/246=2, 1944=2, 4.0/487=2, ~2630=2...(7) HB3 HIS 69 + H THR 64 OK 13 80 - 16 - 1.8/246=2, 1944=2, 4.0/487=2, ~2630=2...(7) HB2 CYS 53 - H THR 64 lone 9 99 - 10 - 1882/3.0=3, 2040/4.0=3 HB2 CYS 53 - H THR 264 lone 9 99 - 9 - 1882/3.0=3, 2040/4.0=2 HB2 TYR 59 - H PHE 270 lone 6 77 - 8 - HB2 TYR 59 - H PHE 70 lone 6 77 - 7 - HB3 ASP 62 - H PHE 270 lone 6 98 - 6 - 4.4/684=1 HB3 ASP 62 - H PHE 70 lone 5 98 - 5 - 4.4/684=1 HB2 TYR 59 - H THR 264 lone 4 80 - 5 - HB2 TYR 59 - H THR 64 lone 4 80 - 4 - HD2 ARG 58 - H THR 264 lone 3 93 - 3 - HD2 ARG 58 - H THR 64 lone 3 93 - 3 - HD2 ARG 58 - H PHE 270 lone 2 90 - 3 - HD2 ARG 58 - H PHE 70 lone 2 90 - 3 - Peak 237 from n15no.peaks (3.10, 7.90, 120.21 ppm; 3.28 A): 6 out of 8 assignments used, quality = 0.89: * HB3 PHE 70 + H PHE 70 OK 65 94 - 69 - 4.1=53, 2.4/243=10, ~1512=6, 4.4/239=6...(10) HB3 PHE 70 + H PHE 270 OK 47 94 - 50 - 1511=10, 270/2.9=8, 2.4/243=7, 4.4/239=6...(15) HB3 PHE 60 + H PHE 270 OK 13 98 - 14 - 1742/4.6=5, 270/2.9=2, 270/4.5=1, 1742/239=1 HB3 PHE 60 + H PHE 70 OK 12 98 - 13 - 1742/4.6=5, 270/3.0=2, 270/4.4=1, 1742/1567=1 HB3 PHE 70 + H THR 264 OK 10 96 - 11 - 1511=2, 2.4/243=2, 4.4/239=1, 3.0/1515=1 HB3 PHE 70 + H THR 64 OK 10 96 - 11 - 1511=2, 2.4/243=2, 4.4/239=1, 3.0/1515=1 HB3 PHE 60 - H THR 64 lone 7 99 - 7 - 2270/7.6=2, 1699/6.5=1 HB3 PHE 60 - H THR 264 lone 7 99 - 7 - 2270/7.5=2, 1699/7.1=1 Peak 238 from n15no.peaks (4.14, 7.90, 120.21 ppm; 3.34 A): 6 out of 40 assignments used, quality = 0.91: * HB THR 64 + H THR 64 OK 70 100 - 70 - 4.0=56, 2.1/242=16, 4.7/415=6, 2179/3.6=2...(8) HB THR 64 + H THR 264 OK 36 100 - 36 - 2.1/242=8, 810/3.0=5, 4.7/415=4, 811/4.0=4...(12) HB THR 68 + H PHE 70 OK 24 98 - 24 - 7.9=8, 4.6/487=5, 3.9/855=4, 2414/4.5=2...(6) HB THR 68 + H PHE 270 OK 20 98 - 21 - 4.6/487=4, 3.9/855=3, 486/4.6=3, 2414/4.3=2...(8) HB THR 64 + H PHE 270 OK 11 98 - 12 - 2.1/242=2, 2305=2, 2170/4.6=1, 3.0/1893=1...(6) HB THR 64 + H PHE 70 OK 11 98 - 11 - 2.1/242=2, 2305=2, 2170/4.6=1, 3.0/1893=1 HA LEU 54 - H THR 64 lone 8 100 - 8 - ~1881=3, 835/3.0=1, ~1880=1 HB THR 68 - H THR 64 lone 8 100 - 8 - 3.9/855=2, 4.6/487=1 HB THR 68 - H THR 264 lone 8 100 - 8 - 3.9/855=2, 4.6/487=1 HA LEU 54 - H THR 264 lone 8 100 - 8 - ~1881=2, 835/3.0=1, ~1880=1 HA LEU 50 - H THR 64 lone 7 86 - 8 - 3.9/1686=2, 3.0/598=1 HA LEU 50 - H THR 264 lone 7 86 - 8 - 3.9/1686=2, 3.0/598=1 HA LYS 80 - H PHE 270 lone 5 96 - 5 - 3.0/244=1, ~1514=1 HA LYS 80 - H PHE 70 lone 5 96 - 5 - 3.0/244=1, ~1514=1 HA GLN 81 - H THR 64 lone 4 97 - 4 - HA GLN 81 - H THR 264 lone 4 97 - 4 - HA LEU 50 - H PHE 270 lone 4 83 - 4 - HA LEU 50 - H PHE 70 lone 3 83 - 4 - HA GLN 81 - H PHE 270 lone 3 95 - 4 - HA LEU 54 - H PHE 270 lone 3 98 - 3 - HA GLN 81 - H PHE 70 lone 3 95 - 3 - HA LYS 80 - H THR 64 lone 3 98 - 3 - HA HIS 75 - H PHE 270 lone 3 65 - 5 - HA LEU 54 - H PHE 70 lone 3 98 - 3 - HA LYS 80 - H THR 264 lone 3 98 - 3 - HA ALA 55 - H THR 64 lone 3 100 - 3 - HA HIS 75 - H PHE 70 lone 3 65 - 5 - HA ALA 55 - H THR 264 lone 3 100 - 3 - HA ARG 78 - H PHE 270 lone 2 93 - 2 - HA ARG 78 - H PHE 70 lone 2 93 - 2 - HA ARG 78 - H THR 64 lone 2 95 - 2 - HA ARG 78 - H THR 264 lone 2 95 - 2 - HA ALA 55 - H PHE 270 lone 2 99 - 2 - HA ALA 55 - H PHE 70 lone 1 99 - 1 - HA HIS 75 - H THR 264 lone 1 68 - 2 - HA HIS 75 - H THR 64 lone 1 68 - 2 - HA GLU 91 - H THR 264 lone 1 99 - 1 - HA GLU 91 - H THR 64 lone 1 99 - 1 - HA GLU 91 - H PHE 270 lone 1 98 - 1 - HA GLU 91 - H PHE 70 lone 1 98 - 1 - Peak 239 from n15no.peaks (7.20, 7.90, 120.21 ppm; 3.67 A): 4 out of 4 assignments used, quality = 0.92: * H ARG 71 + H PHE 70 OK 71 99 - 72 - 4.6=49, 1509/4.1=10, 4.3/243=8, 645/4.6=5...(15) H ARG 71 + H PHE 270 OK 63 99 - 64 - 1567=18, 1513/2.9=9, 1509/4.0=8, 4.3/243=6...(22) H ARG 71 + H THR 264 OK 13 100 - 13 - 1567=4, 4.3/243=2, 3.6/1515=1, 4.4/1511=1 H ARG 71 + H THR 64 OK 13 100 - 13 - 1567=4, 4.3/243=2, 3.6/1515=1, 4.4/1511=1 Peak 240 from n15no.peaks (8.78, 7.90, 120.21 ppm; 3.62 A): 6 out of 12 assignments used, quality = 0.90: * H ASN 65 + H THR 64 OK 69 99 - 69 - 4.6=48, 421/4.0=12, 2037/4.0=8, 416/6.5=5...(12) H ASN 65 + H THR 264 OK 49 99 - 49 - 415=15, 421/4.0=7, 414/4.0=5, 4.3/242=5...(18) H ILE 61 + H THR 64 OK 13 88 - 14 - 459/7.6=3, 7.7/684=3, 453/8.6=2, 2033/3.0=1...(7) H ILE 61 + H THR 264 OK 12 88 - 14 - 459/7.5=3, 453/9.0=2, 2033/3.0=1, 7.7/684=1 H ASN 65 + H PHE 270 OK 11 97 - 11 - 415=4, 3.6/1893=1, 4.3/242=1, 420/2.9=1 H ASN 65 + H PHE 70 OK 10 97 - 10 - 415=3, 3.6/1893=1, 4.3/242=1 H HIS 51 - H THR 64 lone 9 96 - 9 - 2037/4.0=2, 2033/3.0=1, 5.2/1686=1 H HIS 51 - H THR 264 lone 9 96 - 9 - 2037/4.0=2, 2033/3.0=2, 5.2/1686=1 H ILE 61 - H PHE 270 lone 4 85 - 5 - 4.6/237=1 H ILE 61 - H PHE 70 lone 4 85 - 4 - 4.6/237=1 H HIS 51 - H PHE 270 lone 4 94 - 4 - H HIS 51 - H PHE 70 lone 4 94 - 4 - Peak 241 from n15no.peaks (7.90, 7.90, 120.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H THR 64 + H THR 64 OK 100 100 - 100 * H PHE 70 + H PHE 70 OK 99 99 - 100 Peak 242 from n15no.peaks (1.19, 7.90, 120.21 ppm; 3.75 A): 2 out of 4 assignments used, quality = 0.93: * QG2 THR 64 + H THR 64 OK 88 99 - 89 - 4.0=83, 421/4.6=11, 2.1/238=9, 6.8/249=4...(9) QG2 THR 64 + H THR 264 OK 42 99 - 43 - 837/3.0=8, 421/4.6=7, 4.3/415=6, 811/4.0=5...(14) QG2 THR 64 - H PHE 270 lone 9 97 - 9 - 2.1/238=2, 4.3/415=2, 3.2/1893=1 QG2 THR 64 - H PHE 70 lone 9 97 - 9 - 2.1/238=2, 4.3/415=1, 3.2/1893=1 Peak 243 from n15no.peaks (6.54, 7.90, 120.21 ppm; 4.07 A): 4 out of 4 assignments used, quality = 0.95: * QD PHE 70 + H PHE 70 OK 83 91 - 92 - 4.4=80, 1512/3.0=22, 2.4/1511=17, 4.3/239=11...(15) QD PHE 70 + H PHE 270 OK 59 91 - 65 - 1512/2.9=14, 2.4/1511=12, 1508/4.0=10, 4.3/239=9...(21) QD PHE 70 + H THR 64 OK 16 92 - 17 - 166/7.4=4, 2.4/1511=2, 4.3/239=2, 3.7/1515=2...(6) QD PHE 70 + H THR 264 OK 15 92 - 17 - 166/8.0=3, 2.4/1511=3, 4.3/239=2, 3.7/1515=2...(7) Peak 244 from n15no.peaks (7.59, 7.90, 120.21 ppm; 3.83 A): 3 out of 12 assignments used, quality = 0.96: * H HIS 69 + H PHE 70 OK 78 100 - 78 - 4.6=56, 1514/3.0=9, 483/4.5=8, 1943/4.5=8...(15) H HIS 69 + H PHE 270 OK 66 100 - 67 - 487=15, 484/3.6=9, 491/4.0=8, 1514/2.9=8...(24) QE PHE 70 + H PHE 70 OK 46 81 - 57 - 6.4=21, 2.2/243=15, ~1512=11, 4.4/1511=9...(9) QE PHE 70 - H PHE 270 OK 35 81 - 44 - 2.2/243=11, ~1512=7, 4.4/1511=6, 131/4.5=5...(11) H HIS 69 - H THR 264 OK 22 100 - 22 - 487=5, ~2630=2, 4.0/1944=2, 2170/4.0=2...(7) H HIS 69 - H THR 64 OK 22 100 - 22 - 487=5, ~2630=2, 2170/4.0=2, 4.0/1944=2...(7) H LYS 80 - H PHE 270 OK 18 92 - 19 - 1514/2.9=3, 645/4.6=2, 2458/3.6=2, 1948/4.3=2...(8) H LYS 80 - H PHE 70 OK 17 92 - 19 - 1514/3.0=3, 645/4.6=2, 2458/3.6=2, 1948/4.5=2...(8) QE PHE 70 - H THR 264 poor 10 83 - 12 - 130/7.5=3, 2.2/243=3, 4.4/1511=1 QE PHE 70 - H THR 64 poor 10 83 - 12 - 2.2/243=3, 130/7.6=2, 4.4/1511=1 H LYS 80 - H THR 64 lone 6 93 - 6 - 546/3.0=1, 2170/4.0=1 H LYS 80 - H THR 264 lone 6 93 - 6 - 546/3.0=1, 2170/4.0=1 Peak 245 from n15no.peaks (8.33, 7.90, 120.21 ppm; 3.82 A): 7 out of 20 assignments used, quality = 0.92: * H SER 63 + H THR 64 OK 71 100 - 71 - 4.6=56, 4.1/249=10, 6.6/242=6, 680/6.9=6...(10) H SER 63 + H THR 264 OK 42 100 - 42 - 684=12, 682/3.6=6, 683/4.4=5, 4.1/249=5...(14) HE1 HIS 69 + H PHE 70 OK 22 77 - 28 - 7.6=13, 4.2/1524=8, 5.3/246=4, 5.3/236=3 H SER 63 + H PHE 270 OK 13 98 - 13 - 684=4, 4.1/249=2, 3.0/1978=2, 4.1/1972=2 H SER 63 + H PHE 70 OK 13 98 - 13 - 684=4, 4.1/249=2, 3.0/1978=2, 4.1/1972=2 HE1 HIS 69 + H PHE 270 OK 12 77 - 16 - 4.2/1524=6, 5.3/1944=3, 5.3/1949=3, 7.6/487=2 HE1 HIS 69 + H THR 264 OK 10 80 - 13 - 50/6.9=2, 4.2/1524=2, 1976/3.6=2, 5.3/1944=1...(7) HE1 HIS 69 - H THR 64 poor 10 80 - 12 - 4.2/1524=2, 50/6.9=2, 1976/3.6=1, 5.3/1944=1...(7) H TYR 59 - H THR 264 lone 7 99 - 8 - 1976/3.6=1 H TYR 59 - H THR 64 lone 7 99 - 7 - 1976/3.6=1 H TYR 59 - H PHE 270 lone 6 97 - 6 - 823/3.6=2 H TYR 59 - H PHE 70 lone 6 97 - 6 - 823/3.6=2 H ASP 44 - H PHE 270 lone 1 75 - 2 - H ASP 44 - H PHE 70 lone 1 75 - 2 - H LYS 77 - H PHE 270 lone 1 54 - 2 - H LYS 77 - H PHE 70 lone 1 54 - 2 - H ASP 44 - H THR 264 lone 1 78 - 1 - H ASP 44 - H THR 64 lone 1 78 - 1 - H LYS 77 - H THR 264 lone 1 57 - 1 - H LYS 77 - H THR 64 lone 1 57 - 1 - Peak 246 from n15no.peaks (2.56, 7.90, 120.21 ppm; 4.12 A): 2 out of 24 assignments used, quality = 0.94: HB2 HIS 69 + H PHE 70 OK 85 98 - 87 - 4.5=76, 4.0/1524=10, 4.0/487=10, 1.8/236=9...(11) HB2 HIS 69 + H PHE 270 OK 56 98 - 57 - 789/3.6=9, 4.0/487=8, 1.8/1944=8, 4.0/1524=7...(15) HB2 HIS 69 - H THR 264 OK 24 100 - 24 - 1.8/1944=4, 1949=3, ~2630=3, 4.0/487=3...(9) HB2 HIS 69 - H THR 64 OK 24 100 - 24 - 1.8/1944=4, 1949=3, ~2630=3, 4.0/487=3...(9) HB2 PHE 60 - H PHE 270 OK 13 97 - 13 - 1.8/237=4, ~270=2, 1419/4.3=2, 181/3.6=1 HB2 PHE 60 - H PHE 70 OK 12 97 - 12 - 1.8/237=3, ~270=2, 1419/4.5=2, 181/3.6=1 HB2 PHE 60 - H THR 64 OK 11 99 - 11 - 2276/7.6=4, 1.8/237=2, 2275/7.4=2, 4.6/240=1 HB2 PHE 60 - H THR 264 OK 11 99 - 11 - 2276/7.5=4, 1.8/237=2, 2275/8.0=1, 4.6/240=1 HB3 TYR 59 - H PHE 270 poor 10 94 - 10 - 181/3.6=2, 181/6.1=1, 1419/4.3=1, 1.8/236=1...(6) HB3 TYR 59 - H PHE 70 lone 9 94 - 10 - 181/3.6=2, 181/6.0=1, 1419/4.5=1, 1.8/236=1 HB3 TYR 59 - H THR 264 lone 8 96 - 8 - 881/7.5=1, 2293/4.6=1 HB3 TYR 59 - H THR 64 lone 7 96 - 7 - 881/7.6=1 HG3 GLN 81 - H PHE 270 lone 5 97 - 5 - HG3 GLN 81 - H PHE 70 lone 5 97 - 5 - HG3 GLN 81 - H THR 64 lone 4 99 - 4 - HG3 GLN 81 - H THR 264 lone 4 99 - 4 - HB3 ASP 44 - H PHE 270 lone 2 98 - 2 - HB3 ASP 44 - H PHE 70 lone 2 98 - 2 - HB3 ASP 44 - H THR 264 lone 2 100 - 2 - HB3 ASP 44 - H THR 64 lone 2 100 - 2 - HG2 GLU 91 - H PHE 270 lone 1 99 - 1 - HG2 GLU 91 - H PHE 70 lone 1 99 - 1 - HG2 GLU 91 - H THR 264 lone 1 100 - 1 - HG2 GLU 91 - H THR 64 lone 1 100 - 1 - Peak 247 from n15no.peaks (1.87, 7.90, 120.21 ppm; 4.11 A): 7 out of 44 assignments used, quality = 0.93: HB3 ARG 71 + H PHE 70 OK 51 98 - 53 - 6.9=21, 3.8/239=12, 6.6/243=5, 1504/3.0=5...(16) HB3 ARG 71 + H PHE 270 OK 43 98 - 44 - 3.8/239=11, 2378/4.6=9, 1504/2.9=4, 2614/4.3=4...(14) HB3 LEU 66 + H THR 64 OK 26 99 - 27 - 1965/3.6=8, 1880/3.0=5, 7.3/415=4, 8.1/242=4...(7) HG3 ARG 71 + H PHE 70 OK 26 64 - 41 - 8.0=13, 4.9/239=9, 7.4/243=4, 2610/3.0=4...(13) HB3 LEU 66 + H THR 264 OK 24 99 - 24 - 1965/3.6=8, 1880/3.0=5, 7.3/415=3, 1512/4.6=2...(7) HG3 ARG 71 + H PHE 270 OK 22 64 - 35 - 4.9/239=8, 1603/4.6=8, 753/6.3=3, 2610/2.9=3...(11) HB3 LEU 66 + H PHE 270 OK 21 99 - 21 - 6.0/1985=3, 492/4.6=3, 1507/4.0=3, 1504/2.9=2...(9) HB3 LEU 66 - H PHE 70 OK 20 99 - 21 - 1507/4.1=3, 6.0/1985=3, 492/4.6=3, 1504/3.0=2...(8) HB3 LYS 67 - H PHE 270 OK 18 74 - 24 - 3.0/1985=6, 4.6/855=4, 492/4.6=2, 7.7/487=2...(8) HB3 LYS 67 - H PHE 70 OK 17 74 - 23 - 3.0/1985=6, 4.6/855=5, 7.7/487=3, 2453/4.1=2...(8) HB3 LEU 54 - H THR 64 OK 15 93 - 16 - ~1881=6, 1880/3.0=4, 1965/3.6=1, 3.0/238=1 HB3 LEU 54 - H THR 264 OK 14 93 - 16 - ~1881=6, 1880/3.0=4, 1965/3.6=1 HB3 ARG 71 - H THR 264 OK 11 99 - 11 - 3.8/239=2, 1880/3.0=1, 1965/3.6=1, 6.6/243=1 HB3 ARG 71 - H THR 64 OK 11 99 - 11 - 3.8/239=2, 1880/3.0=1, 1965/3.6=1, 6.6/243=1 HB3 LYS 67 - H THR 64 OK 10 76 - 13 - 1965/3.6=2, 4.6/855=2, 1880/3.0=2, ~1881=2 HB3 HIS 75 - H PHE 270 OK 10 87 - 12 - ~1505=2, ~2619=2, 2453/4.0=2, 1504/2.9=2 HB3 LYS 67 - H THR 264 poor 10 76 - 13 - 1965/3.6=2, 4.6/855=2, 1880/3.0=2, ~1881=2 HB3 HIS 75 - H PHE 70 poor 10 87 - 11 - ~1505=2, ~2619=2, 2453/4.1=2, 1504/3.0=1 HB3 HIS 75 - H THR 264 lone 6 89 - 7 - 1880/3.0=1, ~2631=1, 1965/3.6=1 HB3 HIS 75 - H THR 64 lone 6 89 - 7 - 1880/3.0=1, ~2631=1, 1965/3.6=1 HB2 GLU 40 - H THR 64 lone 6 71 - 8 - 5.7/248=3, 3.0/248=2, 1880/3.0=1 HB2 GLU 40 - H THR 264 lone 6 71 - 8 - 5.7/248=3, 3.0/248=2, 1880/3.0=1 HB3 LEU 54 - H PHE 270 lone 4 92 - 5 - HB3 LEU 54 - H PHE 70 lone 4 92 - 4 - HG3 ARG 71 - H THR 264 lone 4 65 - 6 - 4.9/239=2 HG3 ARG 71 - H THR 64 lone 4 65 - 6 - 4.9/239=2 HB2 ARG 78 - H PHE 270 lone 4 83 - 5 - 54/7.5=1 HB2 ARG 78 - H PHE 70 lone 4 83 - 4 - 54/7.6=1 HB3 ARG 94 - H THR 64 lone 3 100 - 3 - HB3 ARG 94 - H THR 264 lone 3 100 - 3 - HB2 ARG 78 - H THR 64 lone 3 85 - 3 - HB2 ARG 78 - H THR 264 lone 3 85 - 3 - HB3 ARG 94 - H PHE 270 lone 2 99 - 2 - HB3 ARG 94 - H PHE 70 lone 2 99 - 2 - HB2 GLU 40 - H PHE 270 lone 2 69 - 3 - HB2 GLU 40 - H PHE 70 lone 2 69 - 3 - HB VAL 102 - H THR 64 lone 2 87 - 2 - HB VAL 102 - H THR 264 lone 2 87 - 2 - HB3 LYS 76 - H THR 264 lone 2 63 - 2 - HB3 LYS 76 - H THR 64 lone 1 63 - 2 - HB3 LYS 76 - H PHE 270 lone 1 61 - 2 - HB3 LYS 76 - H PHE 70 lone 1 61 - 2 - HB VAL 102 - H PHE 270 lone 1 85 - 1 - HB VAL 102 - H PHE 70 lone 1 85 - 1 - Peak 248 from n15no.peaks (4.32, 7.90, 120.21 ppm; 4.26 A): 4 out of 16 assignments used, quality = 0.50: HA ALA 39 + H THR 64 OK 21 93 - 22 - 2317=5, 2552/4.0=5, 418/4.6=5, 2.1/1561=2...(8) HA ALA 39 + H THR 264 OK 20 93 - 22 - 2317=5, 2552/4.0=5, 418/4.6=5, 2.1/1561=2...(7) HA ALA 96 + H THR 64 OK 12 96 - 12 - 418/4.6=3, 2552/4.0=3, 723/7.4=2, 1573/7.6=1 HA ALA 96 + H THR 264 OK 11 96 - 11 - 418/4.6=3, 2552/4.0=3, 723/8.0=2 HA LEU 82 - H THR 64 poor 8 60 - 14 - 2180/4.0=2, 3.0/1685=2, ~1679=2, ~1678=1...(7) HA LEU 82 - H THR 264 poor 8 60 - 14 - 2180/4.0=2, 3.0/1685=2, ~1679=1, ~1678=1...(8) HA GLU 40 - H THR 64 poor 8 70 - 12 - 418/4.6=2, 5.4/2317=2, 2180/4.0=2 HA GLU 40 - H THR 264 poor 8 70 - 11 - 418/4.6=2, 5.4/2317=2, 2180/4.0=2 HA ALA 39 - H PHE 270 lone 4 90 - 4 - HA ALA 39 - H PHE 70 lone 3 90 - 4 - HA ALA 96 - H PHE 270 lone 3 94 - 3 - 853/8.0=1 HA ALA 96 - H PHE 70 lone 3 94 - 3 - 853/8.0=1 HA GLU 40 - H PHE 70 lone 3 67 - 4 - HA GLU 40 - H PHE 270 lone 3 67 - 4 - HA LEU 82 - H PHE 70 lone 2 57 - 3 - HA LEU 82 - H PHE 270 lone 2 57 - 3 - Peak 249 from n15no.peaks (3.93, 7.90, 120.21 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.94: HB2 SER 63 + H THR 64 OK 88 91 - 97 - 4.4=94, 85/3.6=14, 4.1/684=13, 6.8/242=8...(10) HB2 SER 63 + H THR 264 OK 45 91 - 50 - 1968=9, 147/3.6=8, 4.1/684=7, 683/4.6=7...(14) HB2 SER 63 - H PHE 270 OK 16 89 - 18 - 1968=3, 1.8/1972=3, 4.1/684=2, 3.0/1978=2 HB2 SER 63 - H PHE 70 OK 15 89 - 17 - 1968=3, 1.8/1972=3, 3.0/1978=2, 4.1/684=2 Peak 250 from n15no.peaks (3.05, 8.14, 119.98 ppm; 3.13 A): 2 out of 8 assignments used, quality = 0.74: * HB3 TYR 87 + H TYR 87 OK 63 98 - 64 - 4.0=49, 2.5/256=12, 956/4.6=6, ~76=5...(7) HB3 TYR 87 + H TYR 287 OK 29 98 - 30 - 2556=10, 2.5/256=5, 1136/2.9=4, 1805/4.6=3...(7) HB2 TYR 101 - H TYR 287 lone 4 92 - 5 - 2561/6.5=3, 78/4.6=1 HB2 TYR 101 - H TYR 87 lone 4 92 - 5 - 2561/6.5=3, 78/4.5=1 HB3 PHE 41 - H TYR 287 lone 4 100 - 4 - HB3 PHE 41 - H TYR 87 lone 4 100 - 4 - HE3 LYS 73 - H TYR 287 lone 0 90 - 0 - HE3 LYS 73 - H TYR 87 lone 0 90 - 0 - Peak 251 from n15no.peaks (4.38, 8.14, 119.98 ppm; 2.91 A): 2 out of 10 assignments used, quality = 0.58: * HA PRO 86 + H TYR 87 OK 54 87 - 62 - 3.6=54, 3.8/255=9, 6.1/256=3, 6.6/250=3 HA PRO 46 + H TYR 287 OK 10 97 - 11 - 3.8/257=3, 38/5.0=2, 2.3/254=2, 37/3.9=1 HA PRO 46 - H TYR 87 lone 9 97 - 10 - 3.8/257=3, 38/5.0=2, 2.3/254=2, 37/3.9=1 HA PRO 86 - H TYR 287 lone 8 87 - 9 - 2.3/254=2, 3.8/255=2, 6.1/256=1, 6.6/250=1...(6) HA SER 83 - H TYR 87 lone 1 83 - 1 - HA GLU 90 - H TYR 87 lone 1 99 - 1 - HA SER 83 - H TYR 287 lone 1 83 - 1 - HA GLU 90 - H TYR 287 lone 1 99 - 1 - HA ASP 74 - H TYR 87 lone 0 97 - 0 - HA ASP 74 - H TYR 287 lone 0 97 - 0 - Peak 252 from n15no.peaks (4.60, 8.14, 119.98 ppm; 3.39 A): 2 out of 6 assignments used, quality = 0.96: * HA TYR 87 + H TYR 87 OK 94 94 - 100 - 3.0=100 HA GLU 85 + H TYR 87 OK 36 99 - 37 - 6.7=13, 4.8/251=10, 5.7/255=7, 8.9/250=3...(10) HA TYR 87 - H TYR 287 OK 24 94 - 26 - 3.0/250=8, 3.7/256=5, 1136/4.0=4, 76/4.6=3...(9) HA GLU 85 - H TYR 287 OK 18 99 - 19 - 5.7/255=2, 2332/6.7=2, 1544/6.7=2, 76/4.6=2...(11) HA ASP 44 - H TYR 287 lone 2 59 - 3 - HA ASP 44 - H TYR 87 lone 2 59 - 3 - Peak 253 from n15no.peaks (8.16, 8.14, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H TYR 87 + H TYR 87 OK 92 92 - 100 Peak 254 from n15no.peaks (2.22, 8.14, 119.98 ppm; 4.20 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 86 + H TYR 87 OK 100 100 - 100 - 3.9=100 HB3 PRO 86 - H TYR 287 OK 27 100 - 27 - 2.3/255=7, 1853=5, 2.3/251=5, 6.5/250=4...(8) HB3 PRO 46 - H TYR 287 OK 20 89 - 23 - 2.3/257=11, 2.3/251=6, 1853=3, 3.9/706=2 HB3 PRO 46 - H TYR 87 OK 19 89 - 22 - 2.3/257=10, 2.3/251=5, 1853=3, 3.9/706=1 HB3 GLN 81 - H TYR 87 lone 1 83 - 1 - HB3 GLN 81 - H TYR 287 lone 1 83 - 1 - Peak 255 from n15no.peaks (1.83, 8.14, 119.98 ppm; 4.01 A): 2 out of 6 assignments used, quality = 0.67: * HG2 PRO 86 + H TYR 87 OK 60 92 - 66 - 5.0=50, 3.8/251=20, 6.9/256=6, 7.4/250=5 HG2 PRO 86 + H TYR 287 OK 16 92 - 17 - 2.3/254=5, 3.8/251=3, 6.9/256=3, 7.4/2556=2...(6) HG3 ARG 71 - H TYR 287 lone 1 89 - 1 - HG3 ARG 71 - H TYR 87 lone 1 89 - 1 - HB3 LEU 54 - H TYR 287 lone 0 59 - 1 - HB3 LEU 54 - H TYR 87 lone 0 59 - 1 - Peak 256 from n15no.peaks (7.12, 8.14, 119.98 ppm; 4.07 A): 2 out of 6 assignments used, quality = 0.91: * QD TYR 87 + H TYR 87 OK 85 96 - 89 - 4.5=74, 2.5/250=24, 76/3.0=19, 75/4.6=9...(8) QD TYR 87 + H TYR 287 OK 38 96 - 39 - 2.5/250=11, 1805/4.0=7, 76/2.9=7, 3.7/252=4...(11) HD2 HIS 75 - H TYR 287 lone 4 95 - 4 - 8.0/258=4 HD2 HIS 75 - H TYR 87 lone 4 95 - 4 - 8.0/258=3 HD22 ASN 65 - H TYR 287 lone 1 81 - 1 - HD22 ASN 65 - H TYR 87 lone 1 81 - 1 - Peak 257 from n15no.peaks (1.98, 8.14, 119.98 ppm; 4.05 A): 0 out of 10 assignments used, low quality = 0.00: HG3 PRO 46 - H TYR 287 poor 7 65 - 11 - 2.3/254=4, 3.8/251=4, 5.0/706=1 HG3 PRO 46 - H TYR 87 poor 7 65 - 11 - 2.3/254=4, 3.8/251=4, 5.0/706=1 HB3 GLU 40 - H TYR 287 lone 2 92 - 2 - HB3 GLU 40 - H TYR 87 lone 2 92 - 2 - HB3 PRO 37 - H TYR 287 lone 2 99 - 2 - HB3 PRO 37 - H TYR 87 lone 2 99 - 2 - HB3 ARG 78 - H TYR 287 lone 1 79 - 1 - HB3 ARG 78 - H TYR 87 lone 1 79 - 1 - HB ILE 61 - H TYR 287 lone 1 94 - 1 - HB ILE 61 - H TYR 87 lone 1 94 - 1 - Peak 258 from n15no.peaks (3.71, 8.14, 119.98 ppm; 4.54 A): 0 out of 2 assignments used, low quality = 0.00: HA LYS 76 - H TYR 287 lone 4 90 - 5 - 1964/4.6=3 HA LYS 76 - H TYR 87 lone 4 90 - 4 - 1964/4.5=3 Peak 259 from n15no.peaks (4.19, 8.45, 119.90 ppm; 3.17 A): 0 out of 0 assignments used, low quality = 0.00: Peak 260 from n15no.peaks (8.46, 8.45, 119.90 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 261 from n15no.peaks (3.89, 8.45, 119.90 ppm; 4.12 A): 0 out of 0 assignments used, low quality = 0.00: Peak 262 from n15no.peaks (4.58, 8.45, 119.90 ppm; 4.20 A): 0 out of 0 assignments used, low quality = 0.00: Peak 263 from n15no.peaks (0.96, 8.45, 119.90 ppm; 4.62 A): 0 out of 0 assignments used, low quality = 0.00: Peak 264 from n15no.peaks (8.24, 8.45, 119.90 ppm; 3.88 A): 0 out of 0 assignments used, low quality = 0.00: Peak 265 from n15no.peaks (4.00, 8.12, 119.61 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.79: * HA3 GLY 97 + H MET 98 OK 79 94 - 84 - 3.6=82, 375/4.7=11, 360/7.9=3 HA3 GLY 97 - H MET 298 lone 4 94 - 4 - 375/4.7=2 HB3 SER 83 - H MET 298 lone 1 96 - 1 - HB3 SER 83 - H MET 98 lone 1 96 - 1 - Peak 266 from n15no.peaks (8.14, 8.12, 119.61 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H MET 98 + H MET 98 OK 92 92 - 100 Peak 267 from n15no.peaks (2.06, 8.12, 119.61 ppm; 3.58 A): 0 out of 6 assignments used, low quality = 0.00: HG3 PRO 46 - H MET 298 lone 4 98 - 4 - HG3 PRO 46 - H MET 98 lone 4 98 - 4 - HB3 GLU 93 - H MET 98 lone 0 99 - 0 - HB3 GLU 93 - H MET 298 lone 0 99 - 0 - HB2 ARG 71 - H MET 298 lone 0 61 - 0 - HB2 ARG 71 - H MET 98 lone 0 61 - 0 - Peak 268 from n15no.peaks (4.55, 8.12, 119.61 ppm; 3.67 A): 1 out of 8 assignments used, quality = 1.00: * HA MET 98 + H MET 98 OK 100 100 - 100 - 3.0=100 HA LEU 45 - H MET 298 lone 9 100 - 9 - 5.7/267=5, 4.0/2007=1 HA LEU 45 - H MET 98 lone 9 100 - 9 - 5.7/267=5 HA MET 98 - H MET 298 lone 5 100 - 5 - 3.0/269=1, 301/4.0=1 HA TYR 101 - H MET 98 lone 3 99 - 3 - 376/4.7=2 HA ARG 58 - H MET 298 lone 2 61 - 3 - ~655=1 HA ARG 58 - H MET 98 lone 2 61 - 3 - ~655=1 HA TYR 101 - H MET 298 lone 1 99 - 1 - Peak 269 from n15no.peaks (2.18, 8.12, 119.61 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.89: * HB3 MET 98 + H MET 98 OK 89 89 - 100 - 3.9=100 HB3 MET 98 - H MET 298 lone 6 89 - 7 - 301/3.0=2, 3.0/268=1 HB VAL 84 - H MET 298 lone 3 95 - 3 - HB VAL 84 - H MET 98 lone 3 95 - 3 - HG3 GLU 40 - H MET 298 lone 1 100 - 1 - HG3 GLU 40 - H MET 98 lone 1 100 - 1 - Peak 270 from n15no.peaks (4.75, 8.12, 119.61 ppm; 4.70 A): 0 out of 2 assignments used, low quality = 0.21: HA ASN 38 - H MET 98 OK 12 83 - 14 - 386/4.6=12 HA ASN 38 - H MET 298 OK 11 83 - 13 - 386/4.6=12 Peak 271 from n15no.peaks (4.28, 8.20, 119.45 ppm; 2.86 A): 2 out of 12 assignments used, quality = 0.95: * HA GLU 40 + H GLU 40 OK 90 96 - 94 - 3.0=91, 3.9/1529=7, 3.0/2350=7, 3.0/277=7...(9) HA ALA 39 + H GLU 40 OK 51 77 - 66 - 3.6=52, 2.1/1562=11, 3.0/276=9, 5.7/277=3...(10) HA GLU 40 - H GLU 240 OK 22 96 - 24 - 3.9/1529=3, 3.0/2350=3, 3.0/277=3, 289/4.7=2...(11) HA ALA 39 - H GLU 240 OK 19 77 - 24 - 2315=6, 3.0/276=5, 2.1/1562=4, 2314/3.6=2...(8) HA PRO 43 - H GLU 40 lone 7 91 - 7 - 931/4.6=1, 2351/4.0=1 HA PRO 43 - H GLU 240 lone 6 91 - 7 - 931/4.6=1 HA LEU 82 - H GLU 240 lone 4 98 - 4 - HA LEU 82 - H GLU 40 lone 4 98 - 4 - HA ALA 96 - H GLU 240 lone 4 70 - 6 - 370/3.6=4 HA VAL 102 - H GLU 240 lone 4 100 - 4 - HA ALA 96 - H GLU 40 lone 4 70 - 6 - 370/3.6=4 HA VAL 102 - H GLU 40 lone 4 100 - 4 - Peak 272 from n15no.peaks (1.86, 8.20, 119.45 ppm; 3.33 A): 0 out of 18 assignments used, low quality = 0.00: HB3 LEU 66 - H GLU 40 lone 7 100 - 7 - 287/3.0=5 HB3 LEU 66 - H GLU 240 lone 7 100 - 7 - 287/3.0=5 HB2 ARG 78 - H GLU 240 lone 5 70 - 8 - 3.0/273=2, 4.6/1292=2 HB2 ARG 78 - H GLU 40 lone 5 70 - 7 - 3.0/273=2, 4.6/1292=2 HB3 LEU 54 - H GLU 240 lone 4 98 - 4 - 287/3.0=2 HB3 LEU 54 - H GLU 40 lone 4 98 - 4 - 287/3.0=2 HB3 ARG 71 - H GLU 240 lone 3 100 - 3 - 287/3.0=2 HB3 ARG 71 - H GLU 40 lone 3 100 - 3 - 287/3.0=2 HG3 ARG 71 - H GLU 240 lone 3 80 - 3 - 287/3.0=2 HG3 ARG 71 - H GLU 40 lone 3 80 - 3 - 287/3.0=2 HB VAL 102 - H GLU 240 lone 2 72 - 3 - HB VAL 102 - H GLU 40 lone 2 72 - 3 - HB3 ARG 94 - H GLU 240 lone 2 100 - 2 - HB3 ARG 94 - H GLU 40 lone 2 100 - 2 - HB3 LYS 67 - H GLU 40 lone 0 59 - 1 - HB3 LYS 67 - H GLU 240 lone 0 59 - 1 - HB3 HIS 75 - H GLU 240 lone 0 75 - 1 - HB3 HIS 75 - H GLU 40 lone 0 75 - 1 - Peak 273 from n15no.peaks (1.43, 8.20, 119.45 ppm; 3.43 A): 2 out of 14 assignments used, quality = 0.97: * QB ALA 39 + H GLU 40 OK 94 99 - 95 - 3.6=89, 2.1/2315=21, 2.9/276=13, 5.0/271=6...(13) QB ALA 39 + H GLU 240 OK 39 99 - 40 - 1562=9, 2.9/276=7, 2.1/2315=7, 2314/3.6=4...(13) HG2 ARG 78 - H GLU 240 OK 14 99 - 14 - 3.0/272=3, ~1540=2, ~277=2, 5.2/1292=2...(7) HG2 ARG 78 - H GLU 40 OK 14 99 - 14 - 3.0/272=3, ~1540=2, ~277=2, 5.2/1292=2...(7) HG2 LYS 77 - H GLU 240 lone 9 100 - 9 - 1931/3.0=4, 1931/3.6=2 HG2 LYS 77 - H GLU 40 lone 8 100 - 8 - 1931/3.0=4, 1931/3.6=2 HB3 ARG 52 - H GLU 240 lone 7 97 - 7 - 1868/6.9=3, 280/3.0=1 HB3 ARG 52 - H GLU 40 lone 6 97 - 6 - 1868/6.9=3 HB2 LEU 79 - H GLU 240 lone 4 82 - 5 - 4.0/1292=2 HB2 LEU 79 - H GLU 40 lone 4 82 - 5 - 4.0/1292=2 QB ALA 55 - H GLU 240 lone 3 100 - 3 - QB ALA 55 - H GLU 40 lone 3 100 - 3 - QB ALA 57 - H GLU 240 lone 0 59 - 1 - QB ALA 57 - H GLU 40 lone 0 59 - 1 - Peak 274 from n15no.peaks (8.20, 8.20, 119.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 40 + H GLU 40 OK 100 100 - 100 Peak 275 from n15no.peaks (2.21, 8.20, 119.45 ppm; 3.99 A): 0 out of 6 assignments used, low quality = 0.00: HB3 PRO 46 - H GLU 40 poor 8 73 - 12 - ~1540=3, 936/4.6=3, ~277=3, 2.3/277=2 HB3 PRO 46 - H GLU 240 poor 8 73 - 12 - ~1540=3, 936/4.6=3, ~277=3, 2.3/277=2 HB3 GLN 81 - H GLU 240 lone 3 65 - 5 - 936/4.6=2, 4.7/276=1 HB3 GLN 81 - H GLU 40 lone 3 65 - 5 - 936/4.6=2, 4.7/276=1 HB3 PRO 86 - H GLU 240 lone 3 99 - 3 - 936/4.6=1 HB3 PRO 86 - H GLU 40 lone 3 99 - 3 - 936/4.6=1 Peak 276 from n15no.peaks (7.87, 8.20, 119.45 ppm; 3.70 A): 2 out of 6 assignments used, quality = 0.86: * H ALA 39 + H GLU 40 OK 75 99 - 76 - 4.6=52, 3.0/2315=19, 2.9/1562=14, 33/3.0=5...(13) H ALA 39 + H GLU 240 OK 43 99 - 44 - 38=13, 3.0/2315=6, 2.9/1562=6, 35/3.6=5...(15) H LEU 82 - H GLU 240 lone 8 95 - 8 - 4.7/275=2, 2317/3.6=2, 536/3.0=1, 1561/3.6=1 H LEU 82 - H GLU 40 lone 7 95 - 8 - 4.7/275=2, 2317/3.6=2, 536/3.0=1, 1561/3.6=1 H SER 83 - H GLU 240 lone 3 88 - 4 - 2316/3.6=1 H SER 83 - H GLU 40 lone 3 88 - 4 - 2316/3.6=1 Peak 277 from n15no.peaks (1.99, 8.20, 119.45 ppm; 3.67 A): 2 out of 10 assignments used, quality = 0.94: * HB3 GLU 40 + H GLU 40 OK 90 100 - 90 - 4.0=76, 1.8/2350=16, 3.0/1529=16, 3.0/271=14...(11) HB3 GLU 40 + H GLU 240 OK 38 100 - 38 - 3.0/1529=8, 1.8/2350=7, 2349=4, 2351/3.0=4...(15) HB3 PRO 37 - H GLU 40 OK 24 97 - 25 - 6.9/276=4, 7.2/1562=3, ~276=3, 8.4/2315=3...(12) HB3 PRO 37 - H GLU 240 OK 14 97 - 15 - 6.9/276=2, ~276=2, 2355/7.5=2, 278/3.0=2...(7) HG3 PRO 46 - H GLU 40 OK 11 79 - 14 - 2.3/275=9, ~1540=4 HG3 PRO 46 - H GLU 240 OK 11 79 - 14 - 2.3/275=9, ~1540=3 HB ILE 61 - H GLU 40 lone 6 100 - 6 - ~279=1 HB ILE 61 - H GLU 240 lone 5 100 - 5 - ~279=1 HB3 GLU 90 - H GLU 240 lone 3 59 - 6 - 701/3.0=2, 701/3.6=2 HB3 GLU 90 - H GLU 40 lone 3 59 - 5 - 701/3.0=2, 701/3.6=2 Peak 278 from n15no.peaks (4.42, 8.51, 119.26 ppm; 2.98 A): 0 out of 0 assignments used, low quality = 0.00: Peak 279 from n15no.peaks (2.69, 8.51, 119.26 ppm; 3.49 A): 0 out of 0 assignments used, low quality = 0.00: Peak 280 from n15no.peaks (8.52, 8.51, 119.26 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 281 from n15no.peaks (4.57, 8.51, 119.26 ppm; 3.44 A): 0 out of 0 assignments used, low quality = 0.00: Peak 282 from n15no.peaks (8.02, 8.51, 119.26 ppm; 3.67 A): 0 out of 0 assignments used, low quality = 0.00: Peak 283 from n15no.peaks (1.96, 8.51, 119.26 ppm; 4.00 A): 0 out of 0 assignments used, low quality = 0.00: Peak 284 from n15no.peaks (2.29, 8.51, 119.26 ppm; 4.14 A): 0 out of 0 assignments used, low quality = 0.00: Peak 285 from n15no.peaks (3.74, 8.51, 119.26 ppm; 4.34 A): 0 out of 0 assignments used, low quality = 0.00: Peak 286 from n15no.peaks (2.05, 8.51, 119.26 ppm; 4.04 A): 0 out of 0 assignments used, low quality = 0.00: Peak 287 from n15no.peaks (1.71, 8.51, 119.26 ppm; 4.22 A): 0 out of 0 assignments used, low quality = 0.00: Peak 288 from n15no.peaks (4.70, 8.51, 119.26 ppm; 4.87 A): 0 out of 0 assignments used, low quality = 0.00: Peak 289 from n15no.peaks (8.45, 8.44, 119.08 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 290 from n15no.peaks (8.20, 8.44, 119.08 ppm; 4.08 A): 0 out of 0 assignments used, low quality = 0.00: Peak 291 from n15no.peaks (4.79, 8.44, 119.08 ppm; 4.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 292 from n15no.peaks (8.72, 8.44, 119.08 ppm; 4.24 A): 0 out of 0 assignments used, low quality = 0.00: Peak 293 from n15no.peaks (6.21, 8.44, 119.08 ppm; 4.68 A): 0 out of 0 assignments used, low quality = 0.00: Peak 294 from n15no.peaks (4.17, 8.22, 118.98 ppm; 3.03 A): 1 out of 12 assignments used, quality = 0.99: * HA GLU 93 + H GLU 93 OK 99 99 - 100 - 3.0=100 HA GLU 91 - H GLU 93 OK 16 56 - 29 - 6.8=9, 4.9/297=7, 50/4.6=6, 3.0/295=4...(7) HA GLU 93 - H GLU 293 OK 13 99 - 13 - 3.6/300=4, 3.0/295=2, 234/4.9=1 HA GLN 81 - H GLU 293 OK 11 69 - 16 - 3.0/299=9, 3.9/298=5 HA GLN 81 - H GLU 93 OK 11 69 - 16 - 3.0/299=8, 3.9/298=5 HA GLU 91 - H GLU 293 lone 3 56 - 5 - HA LEU 50 - H GLU 293 lone 1 87 - 1 - HA LEU 50 - H GLU 93 lone 1 87 - 1 - HA3 GLY 47 - H GLU 293 lone 1 72 - 1 - HA3 GLY 47 - H GLU 93 lone 1 72 - 1 - HA CYS 56 - H GLU 293 lone 0 59 - 1 - HA CYS 56 - H GLU 93 lone 0 59 - 1 - Peak 295 from n15no.peaks (2.05, 8.22, 118.98 ppm; 2.99 A): 3 out of 18 assignments used, quality = 0.69: * HB3 GLU 93 + H GLU 93 OK 57 93 - 61 - 4.0=42, 4.1/300=11, 238/3.0=6, 3.0/2474=5...(9) HB3 GLU 91 + H GLU 93 OK 19 89 - 21 - 7.6=6, 6.0/297=4, 51/4.6=3, 3.0/294=2...(7) HB3 GLU 93 + H GLU 293 OK 12 93 - 13 - 4.1/300=3, 3.0/294=2, 173/4.6=1, 2429=1...(6) HB3 GLU 90 - H GLU 93 lone 6 69 - 9 - 7.8/297=2, 4.0/207=2, 51/4.6=1 HB3 GLU 91 - H GLU 293 lone 4 89 - 5 - HB2 GLU 85 - H GLU 293 lone 3 74 - 4 - HB2 GLU 85 - H GLU 93 lone 3 74 - 4 - HB3 GLU 90 - H GLU 293 lone 2 69 - 3 - HG3 ARG 78 - H GLU 93 lone 2 85 - 2 - HG3 ARG 78 - H GLU 293 lone 2 85 - 2 - HG3 PRO 46 - H GLU 93 lone 1 100 - 1 - HG3 PRO 46 - H GLU 293 lone 1 100 - 1 - HG2 PRO 37 - H GLU 93 lone 1 79 - 1 - HG2 PRO 37 - H GLU 293 lone 1 79 - 1 - HB3 PRO 43 - H GLU 293 lone 1 81 - 1 - HB3 PRO 43 - H GLU 93 lone 1 81 - 1 - HG3 PRO 43 - H GLU 293 lone 1 72 - 1 - HG3 PRO 43 - H GLU 93 lone 1 72 - 1 - Peak 296 from n15no.peaks (8.24, 8.22, 118.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H GLU 93 + H GLU 93 OK 92 92 - 100 Peak 297 from n15no.peaks (1.46, 8.22, 118.98 ppm; 3.29 A): 1 out of 20 assignments used, quality = 0.85: * QB ALA 92 + H GLU 93 OK 85 100 - 86 - 3.6=78, 49/4.6=13, 172/3.0=7, 6.2/300=5...(10) QB ALA 92 - H GLU 293 lone 9 100 - 9 - 6.2/300=2, 172/3.0=1, 4.9/294=1, 178/4.6=1 QB ALA 96 - H GLU 93 lone 5 91 - 5 - 7.8/300=3 HG2 LYS 80 - H GLU 93 lone 3 96 - 3 - 8.7/298=1 HG2 LYS 80 - H GLU 293 lone 3 96 - 3 - 8.7/298=1 HG3 LYS 80 - H GLU 93 lone 3 91 - 3 - 8.7/298=1 HG3 LYS 80 - H GLU 293 lone 3 91 - 3 - 8.7/298=1 HB2 LEU 79 - H GLU 93 lone 2 96 - 3 - HB2 LEU 79 - H GLU 293 lone 2 96 - 3 - QB ALA 96 - H GLU 293 lone 2 91 - 2 - HG2 ARG 78 - H GLU 93 lone 2 72 - 2 - HG2 ARG 78 - H GLU 293 lone 2 72 - 2 - HD2 LYS 80 - H GLU 93 lone 1 81 - 1 - HD2 LYS 80 - H GLU 293 lone 1 81 - 1 - HB3 ARG 52 - H GLU 93 lone 1 81 - 1 - HB3 ARG 52 - H GLU 293 lone 1 81 - 1 - HG3 LYS 67 - H GLU 93 lone 1 91 - 1 - QB ALA 55 - H GLU 293 lone 1 61 - 1 - QB ALA 55 - H GLU 93 lone 1 61 - 1 - HG3 LYS 67 - H GLU 293 lone 1 91 - 1 - Peak 298 from n15no.peaks (2.39, 8.22, 118.98 ppm; 3.69 A): 0 out of 8 assignments used, low quality = 0.40: HG2 GLN 81 - H GLU 293 OK 23 94 - 24 - 3.0/299=13, 2567=4, 3.9/294=2, 2214/3.0=1 HG2 GLN 81 - H GLU 93 OK 23 94 - 24 - 3.0/299=13, 2567=4, 3.9/294=2, 2214/3.0=1 HG2 GLN 89 - H GLU 93 lone 6 95 - 7 - 5.2/207=2, 1.8/2567=2, 2567=2 ! HG3 GLN 89 - H GLU 93 lone 6 95 - 7 - 5.2/207=2, 1.8/2567=2, 2567=2 HG3 GLN 89 - H GLU 293 lone 4 95 - 5 - 1.8/2567=1, 2567=1 HG2 GLN 89 - H GLU 293 lone 4 95 - 5 - 1.8/2567=1, 2567=1 HB3 ASP 42 - H GLU 293 lone 1 100 - 1 - HB3 ASP 42 - H GLU 93 lone 1 100 - 1 - Peak 299 from n15no.peaks (2.27, 8.22, 118.98 ppm; 3.93 A): 0 out of 2 assignments used, low quality = 0.26: HB3 GLN 81 - H GLU 293 OK 14 56 - 25 - 3.0/298=10, 53/4.6=8, 3.0/294=3, 2590/3.0=3 HB3 GLN 81 - H GLU 93 OK 14 56 - 25 - 3.0/298=10, 53/4.6=8, 3.0/294=3, 2590/3.0=2 Peak 300 from n15no.peaks (8.06, 8.22, 118.98 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.51: * H ARG 94 + H GLU 93 OK 43 74 - 57 - 4.6=38, 4.1/295=10, 180/5.0=6, 6.2/297=5...(9) H ARG 94 + H GLU 293 OK 14 74 - 18 - 181=6, 4.1/295=2, 3.6/294=2, 180/4.9=2...(7) HE1 HIS 51 - H GLU 293 lone 0 99 - 0 - HE1 HIS 51 - H GLU 93 lone 0 99 - 0 - Peak 302 from n15no.peaks (1.91, 8.50, 118.08 ppm; 3.70 A): 3 out of 48 assignments used, quality = 0.91: * HB3 LYS 73 + H ASP 74 OK 81 100 - 81 - 4.2=69, 1440/3.6=11, 3.7/1521=10, 2.9/310=6...(11) HB3 LYS 73 + H ASP 274 OK 41 100 - 41 - 2308=8, 3.7/1521=7, 3.0/318=5, 1440/3.6=4...(16) HB3 HIS 75 + H ASP 74 OK 24 73 - 33 - 6.9=15, 4.0/522=10, 6.9/1831=4, 1833/4.0=3 HB3 LYS 76 - H ASP 274 OK 21 94 - 22 - 2308=4, 1440/3.6=2, 7.1/522=2, 3.0/310=2...(11) HB3 LYS 76 - H ASP 74 OK 19 94 - 20 - 2308=4, 7.1/522=4, 1440/3.6=2, 3.0/310=2...(9) HB3 LYS 77 - H ASP 274 OK 16 100 - 16 - 3.0/320=5, 3.0/318=3, 4.2/309=2, 1440/3.6=2 HB3 HIS 75 - H ASP 274 OK 16 73 - 22 - 4.0/522=6, 6.9/1831=2, 6.1/327=2, 6.9/1832=2...(8) HB3 LYS 77 - H ASP 74 OK 14 100 - 14 - 3.0/320=4, 3.0/318=2, 4.2/309=2, 1440/3.6=2 HG3 PRO 37 - H ASP 74 lone 8 100 - 8 - 2.3/2354=1, 2.3/2355=1, 3.8/2348=1, 5.7/328=1 HG3 PRO 37 - H ASP 274 lone 8 100 - 8 - 2.3/2355=1, 2.3/2354=1, 3.8/2348=1, 5.7/328=1 HB3 LYS 73 - H PHE 260 lone 7 91 - 7 - 3.7/1521=2, 2308=1 HB2 ARG 78 - H ASP 274 lone 7 78 - 9 - 3.9/309=2, 5.7/318=1, 7.6/320=1 HB3 LYS 73 - H PHE 60 lone 7 91 - 7 - 3.7/1521=2, 2308=1 HB2 ARG 78 - H ASP 74 lone 6 78 - 8 - 3.9/309=2, 5.7/318=1, 7.6/320=1 HG3 PRO 37 - H PHE 260 lone 6 91 - 6 - 2.3/2355=2, 2.3/2354=1 HG3 PRO 37 - H PHE 60 lone 6 91 - 6 - 2.3/2355=2 HB2 GLU 40 - H PHE 260 lone 5 78 - 7 - 1.8/2353=5 HB3 LYS 80 - H ASP 274 lone 5 100 - 5 - HB2 LYS 80 - H ASP 274 lone 5 100 - 5 - HB2 GLU 40 - H PHE 60 lone 5 78 - 6 - 1.8/2353=5 HB2 LYS 80 - H ASP 74 lone 4 100 - 4 - HB3 LYS 80 - H ASP 74 lone 4 100 - 4 - HB3 GLU 85 - H ASP 274 lone 3 97 - 3 - 1.8/2505=1 HB3 GLU 85 - H ASP 74 lone 3 97 - 3 - 1.8/2505=1 HB2 GLU 40 - H ASP 274 lone 2 90 - 3 - 1.8/2353=1 HB3 HIS 75 - H PHE 260 lone 2 62 - 4 - 4.0/522=1 HB3 LYS 76 - H PHE 260 lone 2 83 - 3 - HB2 GLU 40 - H ASP 74 lone 2 90 - 2 - 1.8/2353=1 HB3 LYS 76 - H PHE 60 lone 2 83 - 3 - HB3 HIS 75 - H PHE 60 lone 2 62 - 4 - 4.0/522=1 HB3 LYS 77 - H PHE 60 lone 2 90 - 2 - HB3 LYS 77 - H PHE 260 lone 2 90 - 2 - HB3 LYS 67 - H ASP 274 lone 2 87 - 2 - HB3 LYS 67 - H ASP 74 lone 2 87 - 2 - HB3 LYS 80 - H PHE 260 lone 1 91 - 1 - HB2 LYS 80 - H PHE 260 lone 1 91 - 1 - HB2 LYS 80 - H PHE 60 lone 1 91 - 1 - HB3 LYS 80 - H PHE 60 lone 1 91 - 1 - HB2 ARG 78 - H PHE 60 lone 1 66 - 1 - HB2 ARG 78 - H PHE 260 lone 1 66 - 1 - HB3 LYS 67 - H PHE 260 lone 1 74 - 1 - HB VAL 102 - H ASP 274 lone 1 76 - 1 - HB3 LYS 67 - H PHE 60 lone 1 74 - 1 - HB VAL 102 - H PHE 260 lone 1 64 - 1 - HB VAL 102 - H ASP 74 lone 1 76 - 1 - HB VAL 102 - H PHE 60 lone 1 64 - 1 - HB3 GLU 85 - H PHE 260 lone 1 86 - 1 - HB3 GLU 85 - H PHE 60 lone 1 86 - 1 - Peak 304 from n15no.peaks (2.57, 8.52, 118.08 ppm; 3.70 A): 3 out of 24 assignments used, quality = 0.99: * HB2 PHE 60 + H PHE 60 OK 86 96 - 90 - 3.9=82, 2.5/315=16, 4.4/319=8, 2278/4.6=6...(12) HB3 TYR 59 + H PHE 60 OK 79 98 - 81 - 4.1=73, 2293/4.5=6, 1778/3.0=4, 6.9/315=4...(11) HB2 PHE 60 + H PHE 260 OK 61 96 - 64 - 2.5/315=15, 1.8/326=9, 2273/4.3=8, 1698/4.1=8...(22) HB3 TYR 59 - H PHE 260 OK 42 98 - 43 - 1396/3.6=5, 2293/4.6=4, 1774/4.3=4, 2292/4.9=4...(20) HB3 ASP 44 - H PHE 260 OK 15 87 - 17 - 1.8/1827=7, 2293/4.6=2, 260/3.6=1, 1778/2.9=1 HB3 ASP 44 - H PHE 60 OK 14 87 - 16 - 1.8/1827=6, 2293/4.5=2, 260/3.6=1 HB2 HIS 69 - H PHE 260 OK 12 93 - 13 - 1946/6.4=4, 1946/319=1, 1398/4.1=1, 2484/4.3=1 HB2 HIS 69 - H PHE 60 OK 10 93 - 11 - 1946/6.5=4, 1398/3.9=1, 2484/4.1=1, 109/4.5=1 HB3 ASP 44 - H ASP 274 poor 8 80 - 11 - 1.8/1827=8 HB3 ASP 44 - H ASP 74 poor 8 80 - 10 - 1.8/1827=8 HB2 PHE 60 - H ASP 274 lone 4 90 - 4 - 2.5/315=1 HB2 PHE 60 - H ASP 74 lone 4 90 - 4 - 2.5/315=1 HG3 GLN 81 - H PHE 260 lone 3 97 - 4 - HG3 GLN 81 - H PHE 60 lone 3 97 - 3 - HB3 TYR 59 - H ASP 274 lone 2 93 - 2 - HB3 TYR 59 - H ASP 74 lone 2 93 - 2 - HG2 GLU 91 - H PHE 260 lone 1 90 - 1 - HG2 GLU 91 - H PHE 60 lone 1 90 - 1 - HB2 HIS 69 - H ASP 74 lone 1 86 - 1 - HB2 HIS 69 - H ASP 274 lone 1 86 - 1 - HG3 GLN 81 - H ASP 274 lone 1 91 - 1 - HG3 GLN 81 - H ASP 74 lone 1 91 - 1 - HG2 GLU 91 - H ASP 74 lone 1 83 - 1 - HG2 GLU 91 - H ASP 274 lone 1 83 - 1 - Peak 307 from n15no.peaks (8.52, 8.52, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H PHE 60 + H PHE 60 OK 99 99 - 100 H ASP 74 + H ASP 74 OK 83 83 - 100 Peak 309 from n15no.peaks (7.54, 8.50, 118.08 ppm; 3.78 A): 4 out of 16 assignments used, quality = 0.88: * H HIS 75 + H ASP 74 OK 67 93 - 72 - 4.5=58, 4.4/1831=11, 1829/4.0=9, 8.0/1521=3...(9) H HIS 75 + H ASP 274 OK 43 93 - 47 - 522=11, 4.4/1831=6, 3.6/327=5, 4.4/1832=5...(14) H ARG 78 + H ASP 274 OK 19 100 - 19 - 5.0/320=3, 775/3.6=3, 3.6/318=2, 1830/4.0=2...(7) H ARG 78 + H ASP 74 OK 18 100 - 18 - 5.0/320=3, 775/3.6=3, 3.6/318=2, 1830/4.0=2...(7) H HIS 75 - H PHE 260 poor 9 81 - 11 - 522=3, 531/6.4=2, 4.4/1832=1, 3.6/327=1 H HIS 75 - H PHE 60 poor 9 81 - 11 - 522=2, 531/6.4=2, 4.4/1832=1, 3.6/327=1 H LEU 45 - H ASP 274 lone 5 62 - 8 - 4.6/1827=5 H LEU 45 - H ASP 74 lone 5 62 - 8 - 4.6/1827=4 H LEU 45 - H PHE 260 lone 4 52 - 8 - 4.6/1827=4, 784/4.3=1, 781/4.6=1 H LEU 45 - H PHE 60 lone 4 52 - 8 - 4.6/1827=4, 784/4.1=1 HE21 GLN 81 - H ASP 274 lone 2 100 - 2 - H ARG 78 - H PHE 60 lone 2 91 - 2 - H ARG 78 - H PHE 260 lone 2 91 - 2 - HE21 GLN 81 - H ASP 74 lone 2 100 - 2 - HE21 GLN 81 - H PHE 60 lone 1 91 - 1 - HE21 GLN 81 - H PHE 260 lone 1 91 - 1 - Peak 310 from n15no.peaks (1.69, 8.50, 118.08 ppm; 4.47 A): 8 out of 28 assignments used, quality = 0.94: HG3 LYS 73 + H ASP 74 OK 67 85 - 79 - 5.2=62, 2.9/2308=14, 4.9/1521=11, 2282/3.6=11...(10) HG3 LYS 73 + H ASP 274 OK 37 85 - 44 - 1439/3.6=8, 4.9/1521=7, 2.9/2308=6, 4.2/318=6...(16) HG3 LYS 76 + H ASP 274 OK 27 99 - 27 - 1922/7.8=4, 528/4.7=4, 3.0/2308=3, 2282/3.6=3...(10) HG3 LYS 76 + H ASP 74 OK 23 99 - 23 - 7.7/522=5, 1922/7.8=5, 3.0/2308=3, 2282/3.6=3...(8) HD3 LYS 76 + H ASP 274 OK 19 100 - 19 - 3.8/2308=3, ~2678=3, 528/4.7=2, 2685/3.0=2...(9) HD3 LYS 76 + H ASP 74 OK 16 100 - 16 - 8.7/522=3, 3.8/2308=3, ~2678=2, 608/7.8=2...(6) HG2 ARG 71 + H ASP 74 OK 13 100 - 13 - 7.9/1521=5, 8.1/2677=2, 8.1/2677=2, ~678=1 HG2 ARG 71 + H ASP 274 OK 10 100 - 10 - 7.9/1521=3, 8.9/318=1, 8.1/2677=1, 8.1/2677=1 HG3 LYS 73 - H PHE 260 lone 6 73 - 9 - 4.9/1521=2, 2.9/2308=1, 4.2/318=1 HG3 LYS 73 - H PHE 60 lone 6 73 - 8 - 4.9/1521=2, 2.9/2308=1, 4.2/318=1 HG3 LYS 76 - H PHE 260 lone 4 90 - 4 - 1580/7.3=1 HG3 LYS 76 - H PHE 60 lone 3 90 - 4 - 1580/7.2=1 HD3 LYS 67 - H ASP 274 lone 3 96 - 3 - HD3 LYS 67 - H ASP 74 lone 3 96 - 3 - HD3 LYS 80 - H ASP 274 lone 3 80 - 3 - HD3 LYS 80 - H ASP 74 lone 3 80 - 3 - HD3 LYS 76 - H PHE 260 lone 2 91 - 3 - HD3 LYS 76 - H PHE 60 lone 2 91 - 2 - HB2 LEU 54 - H PHE 260 lone 2 76 - 3 - HG2 ARG 71 - H PHE 260 lone 2 91 - 2 - HG2 ARG 71 - H PHE 60 lone 2 91 - 2 - HB2 LEU 54 - H PHE 60 lone 2 76 - 3 - HB2 LEU 54 - H ASP 274 lone 2 88 - 2 - HB2 LEU 54 - H ASP 74 lone 2 88 - 2 - HD3 LYS 67 - H PHE 260 lone 1 85 - 1 - HD3 LYS 67 - H PHE 60 lone 1 85 - 1 - HD3 LYS 80 - H PHE 260 lone 1 68 - 1 - HD3 LYS 80 - H PHE 60 lone 1 68 - 1 - Peak 314 from n15no.peaks (2.92, 8.50, 118.06 ppm; 3.49 A): 6 out of 20 assignments used, quality = 0.90: * HB3 ASP 74 + H ASP 74 OK 68 89 - 77 - 4.0=66, 1.8/1831=18, 4.4/522=8, 1833/4.2=3...(6) HB3 ASP 74 + H ASP 274 OK 39 89 - 45 - 1.8/1831=9, 1832=9, 542/3.0=7, 1061/4.0=6...(12) HB2 CYS 53 + H PHE 260 OK 19 86 - 22 - 6.6/317=3, 2242/6.4=3, 88/4.9=3, 1773/4.3=3...(8) HB2 CYS 53 + H PHE 60 OK 17 86 - 20 - 88/4.5=3, 2242/6.5=3, 1773/4.1=3, 6.6/317=3...(7) HB3 ASP 62 + H PHE 260 OK 15 80 - 19 - 466/4.6=3, 1773/4.3=3, 88/4.9=2, 6.9/465=2...(10) HB3 ASP 62 + H PHE 60 OK 15 80 - 18 - 466/4.6=3, 1773/4.1=3, 88/4.5=2, 875/7.8=2...(9) HB3 ASP 74 - H PHE 260 poor 8 78 - 10 - 1832=2, 1.8/1831=2, 4.4/522=1, 3.0/327=1 HB3 ASP 74 - H PHE 60 lone 8 78 - 10 - 1832=2, 1.8/1831=2, 4.4/522=1, 3.0/327=1 HB2 ASN 38 - H PHE 260 poor 8 58 - 13 - 1.8/1788=2, 1787=2, 2558/4.3=1, 3.0/322=1 HB2 ASN 38 - H PHE 60 poor 7 58 - 12 - 1.8/1788=2, 1787=2, 2558/4.5=1, ~1782=1 HB2 ASN 38 - H ASP 274 lone 4 68 - 5 - HB2 ASN 38 - H ASP 74 lone 4 68 - 5 - HB3 TYR 101 - H PHE 260 lone 4 65 - 5 - 107/4.3=1 HB3 TYR 101 - H PHE 60 lone 3 65 - 5 - 2558/4.5=1 HB3 ASP 62 - H ASP 274 lone 1 90 - 1 - HB3 ASP 62 - H ASP 74 lone 1 90 - 1 - HB2 CYS 53 - H ASP 274 lone 1 96 - 1 - HB2 CYS 53 - H ASP 74 lone 1 96 - 1 - HB3 TYR 101 - H ASP 74 lone 1 76 - 1 - HB3 TYR 101 - H ASP 274 lone 1 76 - 1 - Peak 315 from n15no.peaks (7.08, 8.52, 118.06 ppm; 3.58 A): 2 out of 4 assignments used, quality = 0.88: * QD PHE 60 + H PHE 60 OK 67 98 - 69 - 4.5=50, 2.2/319=11, 994/4.6=8, 2.5/304=7...(11) QD PHE 60 + H PHE 260 OK 62 98 - 63 - 2.2/319=10, 1741/4.1=9, 2273/4.1=9, 2.5/326=8...(21) QD PHE 60 - H ASP 274 lone 4 91 - 5 - QD PHE 60 - H ASP 74 lone 4 91 - 5 - Peak 316 from n15no.peaks (4.66, 8.51, 118.06 ppm; 3.91 A): 0 out of 0 assignments used, low quality = 0.00: Peak 317 from n15no.peaks (5.06, 8.52, 118.06 ppm; 4.13 A): 0 out of 4 assignments used, low quality = 0.30: HA ARG 52 - H PHE 260 OK 17 90 - 19 - 300/4.3=9, ~746=3, 5.4/328=3, 300/315=2 ! HA ARG 52 - H PHE 60 OK 15 90 - 17 - 300/4.5=9, ~746=3, 5.4/328=3 HA ARG 52 - H ASP 274 lone 1 82 - 1 - HA ARG 52 - H ASP 74 lone 1 82 - 1 - Peak 318 from n15no.peaks (4.03, 8.50, 118.06 ppm; 4.28 A): 2 out of 12 assignments used, quality = 1.00: * HA LYS 73 + H ASP 74 OK 100 100 - 100 - 3.6=100 HA LYS 73 + H ASP 274 OK 53 100 - 54 - 3.0/1521=10, 2283/4.5=8, 2310/4.7=6, 1439/5.0=6...(15) HA LYS 77 - H ASP 274 OK 29 100 - 30 - 4.1/320=5, ~833=5, 2312/7.8=4, 3.6/309=3...(11) HA LYS 77 - H ASP 74 OK 27 100 - 27 - 4.1/320=5, 2312/7.8=4, ~833=4, 3.6/309=3...(10) HA LYS 73 - H PHE 260 OK 11 93 - 11 - 3.0/1521=3, ~411=2, 3.0/2308=1 HA LYS 73 - H PHE 60 OK 10 93 - 11 - 3.0/1521=3, ~411=2, 3.0/2308=1 HA3 GLY 97 - H ASP 274 lone 7 87 - 7 - 2090=5 HA3 GLY 97 - H ASP 74 lone 6 87 - 7 - 2090=5 HA LYS 77 - H PHE 60 lone 3 93 - 3 - HA LYS 77 - H PHE 260 lone 3 93 - 3 - HA3 GLY 97 - H PHE 260 lone 1 76 - 2 - 2090=1 HA3 GLY 97 - H PHE 60 lone 1 76 - 2 - 2090=1 Peak 319 from n15no.peaks (6.75, 8.52, 118.06 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.71: * QE PHE 60 + H PHE 60 OK 48 72 - 67 - 6.5=34, 2.2/315=22, 4.4/304=7, 151/3.9=7...(13) QE PHE 60 + H PHE 260 OK 44 72 - 62 - 2.2/315=20, 101/4.3=12, 4.4/326=8, 151/4.1=5...(17) QE PHE 60 - H ASP 274 lone 3 62 - 5 - 2.2/315=1 QE PHE 60 - H ASP 74 lone 3 62 - 5 - 2.2/315=1 Peak 320 from n15no.peaks (1.55, 8.50, 118.06 ppm; 4.57 A): 0 out of 8 assignments used, low quality = 0.42: HG2 ARG 58 - H PHE 60 OK 15 53 - 29 - 8.1=18, 2362/4.5=6, 657/7.9=3, 2365/4.1=2 HG3 LYS 77 - H ASP 274 OK 13 85 - 15 - 2702/3.6=4, 4.1/318=3, 5.0/309=2, 3.0/302=2 HG2 ARG 58 - H PHE 260 OK 12 53 - 22 - 2362/4.6=5, 657/7.6=3, 2609/8.4=3, 1520/8.0=2...(9) HG3 LYS 77 - H ASP 74 OK 11 85 - 13 - 2702/3.6=3, 4.1/318=3, 5.0/309=2, 3.0/302=2 HG3 LYS 77 - H PHE 60 lone 2 74 - 2 - HG3 LYS 77 - H PHE 260 lone 2 74 - 2 - HG2 ARG 58 - H ASP 274 lone 1 63 - 1 - HG2 ARG 58 - H ASP 74 lone 1 63 - 1 - Peak 322 from n15no.peaks (4.73, 8.52, 118.06 ppm; 3.64 A): 3 out of 12 assignments used, quality = 0.99: HA PHE 60 + H PHE 60 OK 90 90 - 100 - 3.0=100 * HA TYR 59 + H PHE 60 OK 89 89 - 100 - 3.6=100 HA PHE 60 + H PHE 260 OK 45 90 - 50 - 3.7/315=10, 3.0/326=7, 3.6/465=5, 5.6/319=5...(19) HA TYR 59 - H PHE 260 OK 35 89 - 39 - 6.2/315=4, 1777/4.3=4, 1396/4.3=4, 5.7/326=3...(18) HA ASN 38 - H PHE 260 OK 15 99 - 15 - 3.0/1788=2, 3.0/1787=2, 3.6/34=1 HA ASN 38 - H PHE 60 OK 14 99 - 14 - 3.0/1788=2, 3.0/1787=1, 3.6/34=1 HA ASN 38 - H ASP 274 poor 10 93 - 10 - 411/4.5=3 HA ASN 38 - H ASP 74 lone 9 93 - 10 - 411/4.6=3 HA PHE 60 - H ASP 274 lone 5 82 - 6 - 411/4.5=2 HA PHE 60 - H ASP 74 lone 5 82 - 6 - 411/4.6=2 HA TYR 59 - H ASP 274 lone 3 80 - 3 - 411/4.5=1 HA TYR 59 - H ASP 74 lone 3 80 - 3 - 411/4.6=1 Peak 323 from n15no.peaks (2.74, 8.50, 118.06 ppm; 3.46 A): 8 out of 16 assignments used, quality = 0.88: * HB2 ASP 74 + H ASP 74 OK 50 68 - 73 - 4.0=64, 1.8/314=11, 4.4/522=8, 1834/4.2=3...(6) HB2 ASP 74 + H ASP 274 OK 30 68 - 45 - 1831=11, 1.8/1832=7, 543/3.0=7, 1061/4.0=5...(11) HB2 ASP 44 + H PHE 260 OK 18 93 - 19 - 1827=7, 1822/4.6=4, 108/4.3=2, 1699/4.1=2 HB2 ASP 44 + H ASP 274 OK 17 100 - 17 - 1827=8, 524/4.7=6, 1060/4.0=2, 524/522=1 HB2 ASP 44 + H ASP 74 OK 17 100 - 17 - 1827=8, 524/4.5=6, 1060/4.0=2, 524/522=1 HB2 ASN 65 + H PHE 260 OK 17 93 - 18 - 2559/4.3=5, 1699/4.1=3, 1792/7.5=2, 2258/4.6=2...(7) HB2 ASP 44 + H PHE 60 OK 16 93 - 18 - 1827=6, 1822/4.5=4, 1699/3.9=2, 108/4.5=2 HB2 ASN 65 + H PHE 60 OK 15 93 - 17 - 2559/4.5=5, 1699/3.9=3, 1792/7.8=2, 2258/4.6=2...(6) HG3 GLU 93 - H ASP 74 lone 7 85 - 8 - 3.0/2352=4, 3.8/2419=2, ~572=1 HG3 GLU 93 - H ASP 274 lone 7 85 - 8 - 3.0/2352=4, 3.8/2419=2, ~572=1 HB2 ASP 74 - H PHE 260 lone 5 58 - 8 - 1831=2, 1.8/1832=2, 4.4/522=1, 3.0/327=1 HB2 ASP 74 - H PHE 60 lone 5 58 - 8 - 1831=2, 1.8/1832=2, 4.4/522=1, 3.0/327=1 HB2 ASN 65 - H ASP 274 lone 2 100 - 2 - HB2 ASN 65 - H ASP 74 lone 2 100 - 2 - HG3 GLU 93 - H PHE 60 lone 2 74 - 2 - 3.0/2352=1 HG3 GLU 93 - H PHE 260 lone 2 74 - 2 - 3.0/2352=1 Peak 325 from n15no.peaks (1.99, 8.51, 118.06 ppm; 4.07 A): 8 out of 20 assignments used, quality = 0.90: HB ILE 61 + H PHE 260 OK 54 96 - 56 - 454/4.6=8, 2627/2.9=6, 4.0/465=6, 1766/4.3=5...(20) HB ILE 61 + H PHE 60 OK 50 96 - 52 - 7.2=18, 454/4.6=9, 2627/3.0=6, 6.9/315=5...(14) HB3 GLU 40 + H PHE 260 OK 15 96 - 16 - 2353=7, 1766/4.3=1, 454/4.6=1, 98/4.9=1 HB3 GLU 40 + H PHE 60 OK 14 96 - 15 - 2353=7, 1766/4.1=1, 98/4.5=1, 454/4.6=1 HB3 PRO 37 + H PHE 260 OK 13 92 - 14 - 2355=3, 2.3/2348=1, 1.8/2354=1 HB3 PRO 37 + H PHE 60 OK 13 92 - 14 - 2355=3, 2.3/2348=1, 1.8/2354=1 HB3 PRO 37 + H ASP 74 OK 10 98 - 11 - 2355=2, 2.3/2348=2, 1.8/2354=2, 6.0/328=1 HB3 PRO 37 + H ASP 274 OK 10 98 - 10 - 2355=2, 2.3/2348=2, 1.8/2354=2, 6.0/328=1 HG3 PRO 46 - H PHE 260 poor 8 72 - 11 - 1766/4.3=3, 1769/4.3=3, 98/4.9=2 HG3 PRO 46 - H PHE 60 poor 8 72 - 11 - 1766/4.1=3, 1769/4.1=3, 98/4.5=2 HB ILE 61 - H ASP 274 lone 8 100 - 8 - ~2634=2, ~2162=1, 1580/5.0=1 HB ILE 61 - H ASP 74 lone 7 100 - 7 - ~2634=2, ~2162=1 HB3 GLU 40 - H ASP 274 lone 3 100 - 3 - 2353=2 HB3 GLU 40 - H ASP 74 lone 3 100 - 3 - 2353=1 HG3 PRO 46 - H ASP 274 lone 3 78 - 3 - HG3 PRO 46 - H ASP 74 lone 3 78 - 3 - HB3 GLU 90 - H PHE 260 lone 1 51 - 2 - HB3 GLU 90 - H PHE 60 lone 1 51 - 2 - HB3 GLU 90 - H ASP 74 lone 1 57 - 1 - HB3 GLU 90 - H ASP 274 lone 1 57 - 1 - Peak 326 from n15no.peaks (3.09, 8.52, 118.06 ppm; 4.13 A): 2 out of 16 assignments used, quality = 1.00: * HB3 PHE 60 + H PHE 60 OK 99 99 - 100 - 3.9=100 HB3 PHE 60 + H PHE 260 OK 70 99 - 70 - 2.5/315=17, 1741/4.3=11, 1698/4.1=10, 4.4/319=9...(19) HE3 LYS 73 - H ASP 74 OK 22 66 - 33 - 7.4=17, 5.1/2308=7, 3.6/310=5, 7.0/1521=4...(6) HE3 LYS 73 - H ASP 274 OK 11 66 - 16 - 5.1/2308=3, 3.6/310=3, 7.0/1521=3, 5.9/318=3...(7) HB2 TYR 101 - H PHE 260 lone 5 74 - 7 - 106/4.3=1, 1.8/1787=1 HB3 PHE 60 - H ASP 274 lone 5 91 - 5 - 2.5/315=1 HB3 PHE 60 - H ASP 74 lone 5 91 - 5 - 2.5/315=1 HB2 TYR 101 - H PHE 60 lone 5 74 - 6 - 1.8/1787=1, 106/4.5=1 HE3 LYS 73 - H PHE 260 lone 3 76 - 4 - HE3 LYS 73 - H PHE 60 lone 3 76 - 4 - HB3 PHE 70 - H PHE 260 lone 2 72 - 3 - HB3 PHE 70 - H PHE 60 lone 2 72 - 3 - HB3 PHE 70 - H ASP 74 lone 2 62 - 2 - HB3 PHE 70 - H ASP 274 lone 1 62 - 2 - HB2 TYR 101 - H ASP 274 lone 1 64 - 1 - HB2 TYR 101 - H ASP 74 lone 1 64 - 1 - Peak 327 from n15no.peaks (4.39, 8.50, 118.06 ppm; 3.41 A): 1 out of 20 assignments used, quality = 1.00: * HA ASP 74 + H ASP 74 OK 100 100 - 100 - 3.0=100 HA ASP 74 - H ASP 274 OK 37 100 - 37 - 3.0/1831=7, 3.6/522=6, 3.0/1832=6, 543/4.0=5...(11) HA ASP 74 - H PHE 260 lone 7 93 - 8 - 3.0/1832=1, 3.6/522=1, 3.0/1831=1 HA ASP 74 - H PHE 60 lone 7 93 - 7 - 3.0/1832=1, 3.6/522=1, 3.0/1831=1 HA PRO 46 - H ASP 274 lone 5 100 - 5 - 521/4.7=2 HA PRO 46 - H ASP 74 lone 5 100 - 5 - 521/4.5=2 HA PRO 46 - H PHE 260 lone 3 93 - 3 - HA PRO 46 - H PHE 60 lone 3 93 - 3 - HA GLU 90 - H PHE 260 lone 2 91 - 2 - HA GLU 90 - H PHE 60 lone 2 91 - 2 - HA PRO 86 - H PHE 260 lone 2 89 - 2 - HA SER 83 - H PHE 260 lone 2 87 - 2 - HA PRO 86 - H PHE 60 lone 1 89 - 2 - HA SER 83 - H PHE 60 lone 1 87 - 2 - HA SER 83 - H ASP 74 lone 1 97 - 1 - HA SER 83 - H ASP 274 lone 1 97 - 1 - HA PRO 86 - H ASP 74 lone 1 98 - 1 - HA PRO 86 - H ASP 274 lone 1 98 - 1 - HA GLU 90 - H ASP 274 lone 1 99 - 1 - HA GLU 90 - H ASP 74 lone 1 99 - 1 - Peak 328 from n15no.peaks (4.90, 8.52, 118.06 ppm; 4.81 A): 0 out of 12 assignments used, low quality = 0.26: HA HIS 51 - H PHE 260 OK 15 93 - 16 - 5.4/317=12, 3.0/1522=3 HA HIS 51 - H PHE 60 OK 13 93 - 14 - 5.4/317=10, 3.0/1522=3 HA ASP 36 - H ASP 274 poor 9 78 - 11 - ~1762=2, ~1761=2, ~114=2, 4.8/2348=1 HA ASP 36 - H ASP 74 poor 9 78 - 11 - ~1761=2, ~1762=2, ~114=1, 4.8/2348=1 HA ASP 36 - H PHE 260 lone 6 87 - 7 - ~119=1, 6.0/2355=1 HA ASP 36 - H PHE 60 lone 6 87 - 7 - ~119=1, 6.0/2355=1 HA ASP 42 - H PHE 260 lone 4 81 - 5 - 8.2/1827=2, 8.8/2353=1 HA ASP 42 - H PHE 60 lone 4 81 - 5 - 8.2/1827=2, 8.8/2353=1 HA ASP 42 - H ASP 274 lone 3 72 - 4 - 8.2/1827=2 HA ASP 42 - H ASP 74 lone 3 72 - 4 - 8.2/1827=2 HA HIS 51 - H ASP 274 lone 2 85 - 2 - HA HIS 51 - H ASP 74 lone 2 85 - 2 - Peak 331 from n15no.peaks (2.03, 8.16, 117.94 ppm; 3.95 A): 0 out of 16 assignments used, low quality = 0.40: HB2 GLU 85 - H SER 88 OK 16 96 - 17 - 2332/3.6=4, 3.0/951=4, 2505/7.9=3, 8.7/75=2...(6) HB3 GLU 90 - H SER 88 OK 15 95 - 16 - 7.4/957=6, 5.8/2421=4, 202/7.9=2, 1534/3.6=2 HB2 GLU 85 - H SER 288 OK 15 96 - 15 - 3.0/951=3, 2505/7.8=3, 2332/3.6=2, 1813/4.5=2...(6) HG3 PRO 43 - H SER 288 lone 9 96 - 9 - 2.3/953=3, 80/4.4=2, 237/6.5=2 HG3 PRO 43 - H SER 88 lone 8 96 - 9 - 2.3/953=2, 80/4.6=2, 237/6.5=2 HB3 PRO 43 - H SER 288 lone 8 96 - 8 - 3.0/953=2, 80/4.4=2, 237/6.5=2 HB3 PRO 43 - H SER 88 lone 8 96 - 8 - 3.0/953=2, 80/4.6=2, 237/6.5=2 HB3 GLU 90 - H SER 288 lone 7 95 - 8 - 7.4/957=2, 5.8/2421=1, 1534/3.6=1 ! HB3 GLU 91 - H SER 88 lone 7 95 - 7 - 1534/3.6=2, 8.8/2421=2, 1813/4.3=2 HG2 PRO 37 - H SER 288 lone 5 96 - 5 - 6.4/960=1, 2.3/953=1, 2.3/953=1 HG2 PRO 37 - H SER 88 lone 5 96 - 5 - 6.4/960=1, 2.3/953=1, 2.3/953=1 HB3 GLU 91 - H SER 288 lone 5 95 - 5 - 1534/3.6=1, 1813/4.5=1 HG3 ARG 78 - H SER 288 lone 3 96 - 3 - HG3 ARG 78 - H SER 88 lone 2 96 - 3 - HG3 PRO 46 - H SER 288 lone 2 93 - 2 - HG3 PRO 46 - H SER 88 lone 2 93 - 2 - Peak 335 from n15no.peaks (8.52, 8.51, 117.23 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * H ASN 38 + H ASN 38 OK 94 94 - 100 Peak 336 from n15no.peaks (7.87, 8.51, 117.23 ppm; 3.44 A): 2 out of 6 assignments used, quality = 0.79: * H ALA 39 + H ASN 38 OK 59 99 - 60 - 4.6=41, 4.4/338=8, 4.4/343=8, 2.9/1530=6...(9) H ALA 39 + H ASN 238 OK 49 99 - 50 - 34=18, 3.6/341=6, 36/2.9=6, 4.4/338=6...(15) H LEU 82 - H ASN 238 lone 3 97 - 3 - H LEU 82 - H ASN 38 lone 3 97 - 3 - H SER 83 - H ASN 238 lone 1 84 - 1 - H SER 83 - H ASN 38 lone 1 84 - 1 - Peak 337 from n15no.peaks (4.43, 8.51, 117.23 ppm; 3.27 A): 4 out of 14 assignments used, quality = 0.93: * HA PRO 37 + H ASN 38 OK 85 100 - 85 - 3.6=77, 2.3/342=10, 2.3/2354=10, 3.6/340=4...(9) HA PRO 37 + H ASN 238 OK 39 100 - 39 - 2348=13, 2.3/342=6, 2.3/2354=5, 2451/3.9=4...(12) HB3 SER 100 + H ASN 238 OK 14 100 - 14 - 923/3.9=6, 924/3.9=5, 1.8/340=1 HB3 SER 100 + H ASN 38 OK 13 100 - 13 - 923/4.1=6, 924/4.1=5, 1.8/340=1 HA PHE 41 - H ASN 38 lone 7 75 - 9 - 6.0/2353=3, 9.0/336=2, 6.6/1530=2 HA PHE 41 - H ASN 238 lone 6 75 - 8 - 6.0/2353=2, 9.0/336=2, 6.6/1530=1 HA ARG 71 - H ASN 38 lone 1 99 - 1 - HA ARG 71 - H ASN 238 lone 1 99 - 1 - HA SER 72 - H ASN 38 lone 1 59 - 2 - HA SER 72 - H ASN 238 lone 1 59 - 2 - HA SER 83 - H ASN 238 lone 1 70 - 1 - HA SER 83 - H ASN 38 lone 1 70 - 1 - HA PRO 86 - H ASN 238 lone 0 65 - 1 - HA PRO 86 - H ASN 38 lone 0 65 - 1 - Peak 338 from n15no.peaks (2.78, 8.51, 117.23 ppm; 3.36 A): 2 out of 8 assignments used, quality = 0.86: * HB3 ASN 38 + H ASN 38 OK 71 99 - 71 - 4.1=56, 1.8/343=14, 4.4/336=9, 6.6/2348=4...(7) HB3 ASN 38 + H ASN 238 OK 52 99 - 53 - 1788=10, 1.8/343=9, 1782/2.9=7, 4.4/336=7...(16) HG3 GLU 93 - H ASN 38 poor 8 65 - 13 - 3.0/2352=6, 3.8/2419=4, 1.8/345=2 HG3 GLU 93 - H ASN 238 poor 8 65 - 13 - 3.0/2352=6, 3.8/2419=4, 1.8/345=2 HB2 ASP 74 - H ASN 238 lone 4 82 - 5 - 1.8/1832=1 HB2 ASP 74 - H ASN 38 lone 4 82 - 5 - 1.8/1832=1 HB3 CYS 53 - H ASN 238 lone 3 98 - 3 - 366/2.9=1 HB3 CYS 53 - H ASN 38 lone 3 98 - 3 - 366/3.0=1 Peak 340 from n15no.peaks (3.86, 8.51, 117.23 ppm; 3.70 A): 4 out of 14 assignments used, quality = 0.92: * HD3 PRO 37 + H ASN 38 OK 60 100 - 60 - 5.6=29, 3.6/2348=18, 3.0/342=11, 3.0/2354=11...(10) HD2 PRO 37 + H ASN 38 OK 60 100 - 60 - 5.6=29, 3.6/2348=18, 3.0/342=11, 3.0/2354=11...(10) HD3 PRO 37 + H ASN 238 OK 30 100 - 30 - 3.6/2348=8, 3.0/2355=7, 3.0/2354=6, 7.2/341=2...(9) HD2 PRO 37 + H ASN 238 OK 30 100 - 30 - 3.6/2348=8, 3.0/2355=7, 3.0/2354=6, 7.2/341=2...(9) HD2 PRO 43 - H ASN 238 OK 15 86 - 18 - 398/3.9=7, 2346/3.9=3, 401/5.0=2, 2401/5.8=1...(6) HD2 PRO 43 - H ASN 38 OK 15 86 - 18 - 398/4.1=6, 2346/4.1=2, 401/5.0=2, 2401/5.8=1...(6) HA THR 64 - H ASN 238 OK 11 99 - 11 - ~2035=5, ~2182=4 HA THR 64 - H ASN 38 OK 11 99 - 11 - ~2035=5, ~2182=4 HB2 SER 100 - H ASN 238 OK 10 96 - 11 - 1.8/337=3, 929/3.5=3, 2346/3.9=1 HB2 SER 100 - H ASN 38 OK 10 96 - 11 - 929/3.6=3, 1.8/337=3, 2346/4.1=1 HA LEU 79 - H ASN 238 lone 4 98 - 4 - HA LEU 79 - H ASN 38 lone 4 98 - 4 - HB3 SER 88 - H ASN 238 lone 1 84 - 1 - HB3 SER 88 - H ASN 38 lone 1 84 - 1 - Peak 341 from n15no.peaks (4.72, 8.51, 117.23 ppm; 3.70 A): 2 out of 6 assignments used, quality = 0.98: * HA ASN 38 + H ASN 38 OK 96 96 - 100 - 3.0=100 HA ASN 38 + H ASN 238 OK 52 96 - 54 - 3.6/336=11, 3.0/338=10, 3.0/343=9, 1782/3.9=7...(16) HA PHE 60 - H ASN 238 lone 8 100 - 8 - 1782/3.9=2, 1781/3.9=1 HA PHE 60 - H ASN 38 lone 7 100 - 7 - 1782/4.1=1, 1781/4.1=1 HA TYR 59 - H ASN 238 lone 4 100 - 4 - HA TYR 59 - H ASN 38 lone 4 100 - 4 - Peak 342 from n15no.peaks (1.98, 8.51, 117.23 ppm; 3.85 A): 2 out of 10 assignments used, quality = 0.97: * HB3 PRO 37 + H ASN 38 OK 94 100 - 94 - 4.1=85, 2.3/2348=27, 1.8/2354=15, 3.0/340=7...(13) HB3 PRO 37 + H ASN 238 OK 54 100 - 55 - 2.3/2348=11, 2355=11, 1.8/2354=8, 2451/3.5=7...(17) HB3 GLU 40 - H ASN 38 OK 29 96 - 31 - 2353=17, 5.8/1530=4, 7.4/336=4, 277/7.9=2...(8) HB3 GLU 40 - H ASN 238 OK 25 96 - 26 - 2353=15, 7.4/336=3, 5.8/1530=3, 2451/3.5=2...(7) HB ILE 61 - H ASN 238 lone 8 98 - 8 - 2627/2.9=2, 1551/5.5=1 HB ILE 61 - H ASN 38 lone 7 98 - 7 - 2627/3.0=1 HB3 ARG 78 - H ASN 238 lone 1 73 - 2 - HB3 ARG 78 - H ASN 38 lone 1 73 - 2 - HG3 PRO 46 - H ASN 38 lone 1 69 - 1 - HG3 PRO 46 - H ASN 238 lone 1 69 - 1 - Peak 343 from n15no.peaks (2.88, 8.51, 117.23 ppm; 3.79 A): 2 out of 10 assignments used, quality = 0.95: * HB2 ASN 38 + H ASN 38 OK 88 98 - 90 - 4.1=81, 1.8/338=20, 4.4/336=11, 6.6/2348=6...(11) HB2 ASN 38 + H ASN 238 OK 60 98 - 62 - 1.8/338=14, 1787=12, 4.4/336=9, 3.0/341=9...(16) HB3 ASP 74 - H ASN 238 lone 6 86 - 7 - 1.8/1831=2, 365/2.9=1 HB3 ASN 65 - H ASN 38 lone 6 100 - 6 - 365/3.0=2, 1787=1 HB3 ASN 65 - H ASN 238 lone 6 100 - 6 - 365/2.9=2 HB3 ASP 74 - H ASN 38 lone 6 86 - 7 - 1.8/1831=2, 365/3.0=1 HB3 TYR 101 - H ASN 238 lone 6 95 - 6 - 1787=1, 365/2.9=1 HB3 TYR 101 - H ASN 38 lone 5 95 - 6 - 1787=1, 365/3.0=1 HA LEU 66 - H ASN 238 lone 2 82 - 2 - HA LEU 66 - H ASN 38 lone 2 82 - 2 - Peak 345 from n15no.peaks (2.32, 8.51, 117.23 ppm; 4.43 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PRO 37 + H ASN 38 OK 100 100 - 100 - 4.1=100 HB2 PRO 37 + H ASN 238 OK 61 100 - 61 - 2.3/2348=13, 1.8/2355=12, 2354=12, 2450/3.5=7...(15) HG2 GLU 93 - H ASN 38 OK 24 90 - 27 - 3.0/2352=10, 3.8/2419=7, 571/4.1=4, 1.8/338=3 HG2 GLU 93 - H ASN 238 OK 24 90 - 27 - 3.0/2352=9, 3.8/2419=7, 571/3.9=4, 1.8/338=3 HB2 PRO 43 - H ASN 238 OK 10 57 - 18 - 2450/3.5=4, 2345/3.9=3, 2354=2, 3.0/340=2...(7) HB2 PRO 43 - H ASN 38 poor 10 57 - 18 - 2450/3.6=4, 2345/4.1=3, 2354=2, 3.0/340=2...(7) HG3 GLU 85 - H ASN 238 lone 9 100 - 9 - 571/3.9=3, 3.0/2505=1 HG3 GLU 85 - H ASN 38 lone 9 100 - 9 - 571/4.1=3, 3.0/2505=1 Peak 348 from n15no.peaks (4.58, 8.24, 116.30 ppm; 3.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 349 from n15no.peaks (8.26, 8.24, 116.30 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 350 from n15no.peaks (4.29, 8.24, 116.30 ppm; 4.43 A): 0 out of 0 assignments used, low quality = 0.00: Peak 351 from n15no.peaks (4.38, 8.24, 116.30 ppm; 3.96 A): 0 out of 0 assignments used, low quality = 0.00: Peak 352 from n15no.peaks (1.22, 8.24, 116.30 ppm; 4.24 A): 0 out of 0 assignments used, low quality = 0.00: Peak 353 from n15no.peaks (4.78, 8.24, 116.30 ppm; 4.73 A): 0 out of 0 assignments used, low quality = 0.00: Peak 355 from n15no.peaks (4.01, 8.19, 115.81 ppm; 3.42 A): 0 out of 0 assignments used, low quality = 0.00: Peak 356 from n15no.peaks (3.88, 8.19, 115.81 ppm; 3.83 A): 0 out of 0 assignments used, low quality = 0.00: Peak 357 from n15no.peaks (4.77, 8.19, 115.81 ppm; 4.30 A): 0 out of 0 assignments used, low quality = 0.00: Peak 358 from n15no.peaks (4.47, 8.19, 115.81 ppm; 4.02 A): 0 out of 0 assignments used, low quality = 0.00: Peak 359 from n15no.peaks (8.20, 8.19, 115.81 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 360 from n15no.peaks (4.00, 8.14, 115.68 ppm; 3.41 A): 0 out of 8 assignments used, low quality = 0.20: HA3 GLY 97 - H SER 100 OK 20 99 - 20 - 375/4.5=13, 265/7.9=4, 2089=3, 6.3/1848=1 HA3 GLY 97 - H SER 300 lone 4 99 - 4 - 375/4.5=2 HB3 SER 83 - H SER 300 lone 1 88 - 1 - HB3 SER 83 - H SER 100 lone 1 88 - 1 - HA LYS 73 - H SER 300 lone 0 70 - 1 - HA LYS 73 - H SER 100 lone 0 70 - 1 - HA LYS 77 - H SER 300 lone 0 68 - 0 - HA LYS 77 - H SER 100 lone 0 68 - 0 - Peak 361 from n15no.peaks (8.16, 8.14, 115.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * H SER 100 + H SER 100 OK 93 93 - 100 Peak 362 from n15no.peaks (3.84, 8.14, 115.68 ppm; 3.70 A): 2 out of 14 assignments used, quality = 0.96: * HB2 SER 100 + H SER 100 OK 83 94 - 88 - 3.9=82, 232/2.9=21, 83/4.6=8, 7.0/377=4 HA3 GLY 99 + H SER 100 OK 78 78 - 100 - 3.6=100 HB2 SER 100 - H SER 300 lone 4 94 - 4 - 3.0/363=1 HA3 GLY 99 - H SER 300 lone 3 78 - 4 - HD2 PRO 37 - H SER 300 lone 3 73 - 4 - 232/3.0=2, ~232=1 HD3 PRO 37 - H SER 300 lone 3 73 - 4 - 232/3.0=2, ~232=1 HD2 PRO 37 - H SER 100 lone 3 73 - 4 - 232/2.9=2, ~232=1 HD3 PRO 37 - H SER 100 lone 3 73 - 4 - 232/2.9=2, ~232=1 HD2 PRO 43 - H SER 300 lone 2 99 - 2 - HD2 PRO 43 - H SER 100 lone 2 99 - 2 - HA3 GLY 48 - H SER 100 lone 2 98 - 2 - HA3 GLY 48 - H SER 300 lone 2 98 - 2 - HA THR 64 - H SER 300 lone 2 88 - 2 - 83/4.6=1 HA THR 64 - H SER 100 lone 2 88 - 2 - 83/4.6=1 Peak 363 from n15no.peaks (4.49, 8.14, 115.68 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HA SER 100 + H SER 100 OK 100 100 - 100 - 2.9=100 HA SER 100 - H SER 300 lone 4 100 - 4 - 81/4.6=1 HA SER 88 - H SER 300 lone 3 96 - 3 - HA SER 88 - H SER 100 lone 3 96 - 3 - HA SER 72 - H SER 300 lone 1 62 - 1 - HA SER 72 - H SER 100 lone 1 62 - 1 - Peak 364 from n15no.peaks (4.77, 8.14, 115.68 ppm; 4.19 A): 0 out of 0 assignments used, low quality = 0.00: Peak 366 from n15no.peaks (8.21, 8.19, 114.65 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 367 from n15no.peaks (4.72, 8.19, 114.65 ppm; 4.19 A): 0 out of 0 assignments used, low quality = 0.00: Peak 368 from n15no.peaks (-0.38, 8.19, 114.65 ppm; 2.83 A): 0 out of 0 assignments used, low quality = 0.00: Peak 371 from n15no.peaks (4.33, 8.48, 110.48 ppm; 3.52 A): 0 out of 0 assignments used, low quality = 0.00: Peak 372 from n15no.peaks (4.01, 8.48, 110.48 ppm; 3.45 A): 0 out of 0 assignments used, low quality = 0.00: Peak 373 from n15no.peaks (8.49, 8.48, 110.48 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 374 from n15no.peaks (8.47, 8.45, 109.94 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: * H GLY 99 + H GLY 99 OK 85 85 - 100 Peak 375 from n15no.peaks (4.00, 8.45, 109.94 ppm; 3.39 A): 0 out of 8 assignments used, low quality = 0.40: HA3 GLY 97 - H GLY 99 OK 40 100 - 40 - 265/4.7=14, 6.6=14, 360/4.5=12, 2.9/377=6 HA3 GLY 97 - H GLY 299 lone 5 100 - 5 - 360/4.5=2, 2.9/377=1 HB3 SER 83 - H GLY 299 lone 1 89 - 1 - HB3 SER 83 - H GLY 99 lone 1 89 - 1 - HA LYS 73 - H GLY 299 lone 1 71 - 1 - HA LYS 73 - H GLY 99 lone 1 71 - 1 - HA LYS 77 - H GLY 299 lone 0 68 - 1 - HA LYS 77 - H GLY 99 lone 0 68 - 1 - Peak 376 from n15no.peaks (4.54, 8.45, 109.94 ppm; 3.95 A): 1 out of 8 assignments used, quality = 0.96: * HA MET 98 + H GLY 99 OK 96 96 - 100 - 3.6=100 HA TYR 101 - H GLY 99 OK 17 90 - 19 - 8.6=10, 5.6/377=8, ~83=2 HA MET 98 - H GLY 299 lone 6 96 - 6 - 5.2/375=2, 301/4.4=1 HA LEU 45 - H GLY 299 lone 2 98 - 2 - 268/4.7=1 HA LEU 45 - H GLY 99 lone 2 98 - 2 - 268/4.7=1 HA TYR 101 - H GLY 299 lone 1 90 - 1 - HA ARG 58 - H GLY 299 lone 1 87 - 1 - HA ARG 58 - H GLY 99 lone 1 87 - 1 - Peak 377 from n15no.peaks (8.15, 8.45, 109.94 ppm; 3.99 A): 2 out of 12 assignments used, quality = 0.82: * H SER 100 + H GLY 99 OK 70 95 - 74 - 4.5=68, 360/375=9, 362/7.0=4, 1848/4.7=3 H GLY 97 + H GLY 99 OK 40 98 - 41 - 2.9/375=28, 7.7=14, 1848/4.7=2, 2599/3.0=1 H GLY 97 - H GLY 299 lone 6 98 - 6 - 2.9/375=4 H SER 100 - H GLY 299 lone 5 95 - 6 - 360/6.8=1, 360/375=1 H ALA 95 - H GLY 99 lone 3 93 - 3 - 969/4.7=2 H SER 88 - H GLY 299 lone 3 85 - 3 - H SER 88 - H GLY 99 lone 2 85 - 3 - H TYR 87 - H GLY 299 lone 2 95 - 2 - H TYR 87 - H GLY 99 lone 2 95 - 2 - H ALA 95 - H GLY 299 lone 1 93 - 1 - H THR 68 - H GLY 299 lone 1 57 - 1 - H THR 68 - H GLY 99 lone 1 57 - 1 - Peak 378 from n15no.peaks (8.05, 8.16, 107.28 ppm; 3.36 A): 0 out of 6 assignments used, low quality = 0.26: ! H ALA 96 - H GLY 97 OK 26 68 - 39 - 4.6=38 H ARG 94 - H GLY 97 lone 8 95 - 8 - 59/7.4=4, 178/3.6=2, 3.0/2421=2 H ARG 94 - H GLY 297 lone 2 95 - 2 - H ALA 96 - H GLY 297 lone 1 68 - 2 - HE1 HIS 51 - H GLY 297 lone 0 90 - 0 - HE1 HIS 51 - H GLY 97 lone 0 90 - 0 - Peak 379 from n15no.peaks (8.17, 8.16, 107.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H GLY 97 + H GLY 97 OK 97 97 - 100 Peak 380 from n15no.peaks (4.00, 8.16, 107.28 ppm; 3.01 A): 1 out of 8 assignments used, quality = 0.98: * HA3 GLY 97 + H GLY 97 OK 98 98 - 100 - 2.9=100 HA3 GLY 97 - H GLY 297 lone 4 98 - 4 - 2089=2 HB3 SER 83 - H GLY 297 lone 1 94 - 1 - HB3 SER 83 - H GLY 97 lone 1 94 - 1 - HA LYS 73 - H GLY 297 lone 0 60 - 1 - HA LYS 73 - H GLY 97 lone 0 60 - 1 - HA LYS 77 - H GLY 297 lone 0 57 - 1 - HA LYS 77 - H GLY 97 lone 0 57 - 1 - Peak 381 from n15no.peaks (4.29, 8.16, 107.28 ppm; 3.61 A): 1 out of 12 assignments used, quality = 0.83: * HA ALA 96 + H GLY 97 OK 83 83 - 100 - 3.6=100 HA ALA 39 - H GLY 297 lone 8 88 - 10 - 5.3/386=6, 2.1/383=2, 124/4.5=2 HA ALA 39 - H GLY 97 lone 8 88 - 10 - 5.3/386=6, 2.1/383=2, 124/4.6=2 HA GLU 40 - H GLY 297 lone 6 99 - 6 - 8.8/386=2, 279/3.6=1, 124/4.5=1, 5.0/383=1 HA GLU 40 - H GLY 97 lone 6 99 - 6 - 8.8/386=2, 279/3.6=1, 124/4.6=1 HA LEU 82 - H GLY 297 lone 5 100 - 5 - 124/4.5=4 HA LEU 82 - H GLY 97 lone 5 100 - 5 - 124/4.6=4 HA ALA 96 - H GLY 297 lone 3 83 - 3 - 3.0/378=1 HA PRO 43 - H GLY 297 lone 1 83 - 1 - HA PRO 43 - H GLY 97 lone 1 83 - 1 - HA VAL 102 - H GLY 297 lone 1 100 - 1 - HA VAL 102 - H GLY 97 lone 1 100 - 1 - Peak 383 from n15no.peaks (1.45, 8.16, 107.28 ppm; 4.02 A): 3 out of 24 assignments used, quality = 0.85: * QB ALA 96 + H GLY 97 OK 80 80 - 100 - 3.6=100 QB ALA 39 + H GLY 297 OK 11 63 - 18 - 5.0/386=8, 370/3.6=6, 2.1/381=3, 123/4.5=1 QB ALA 39 + H GLY 97 OK 11 63 - 18 - 5.0/386=8, 370/3.6=6, 2.1/381=3, 123/4.6=1 QB ALA 92 - H GLY 97 lone 6 98 - 6 - 6.2/378=3 HB3 ARG 52 - H GLY 297 lone 6 93 - 7 - 370/3.6=2, 1868/386=2, 56/7.4=1 HB3 ARG 52 - H GLY 97 lone 6 93 - 6 - 370/3.6=2, 1868/386=2, 56/7.4=1 QB ALA 55 - H GLY 297 lone 4 78 - 5 - 370/3.6=3, 123/4.5=1 QB ALA 96 - H GLY 297 lone 4 80 - 5 - 2.9/378=1 QB ALA 55 - H GLY 97 lone 4 78 - 5 - 370/3.6=3 QB ALA 92 - H GLY 297 lone 3 98 - 3 - HB2 LEU 79 - H GLY 297 lone 2 100 - 2 - HB2 LEU 79 - H GLY 97 lone 2 100 - 2 - HG2 LYS 80 - H GLY 97 lone 2 90 - 2 - HG2 LYS 80 - H GLY 297 lone 2 90 - 2 - HG2 ARG 78 - H GLY 297 lone 2 87 - 2 - 370/3.6=1 HG2 ARG 78 - H GLY 97 lone 2 87 - 2 - 370/3.6=1 HG2 LYS 77 - H GLY 297 lone 2 65 - 3 - 370/3.6=1 HG2 LYS 77 - H GLY 97 lone 2 65 - 3 - 370/3.6=1 HG3 LYS 80 - H GLY 97 lone 2 80 - 2 - HG3 LYS 80 - H GLY 297 lone 2 80 - 2 - HG3 LYS 67 - H GLY 297 lone 1 80 - 2 - HG3 LYS 67 - H GLY 97 lone 1 80 - 2 - HD2 LYS 80 - H GLY 97 lone 0 68 - 1 - HD2 LYS 80 - H GLY 297 lone 0 68 - 1 - Peak 386 from n15no.peaks (4.75, 8.16, 107.28 ppm; 4.66 A): 0 out of 2 assignments used, low quality = 0.34: HA ASN 38 - H GLY 97 OK 19 88 - 22 - 270/4.6=12, ~2090=7, 5.0/383=2, 5.3/381=2 HA ASN 38 - H GLY 297 OK 19 88 - 21 - 270/4.6=12, ~2090=6, 5.0/383=2, 5.3/381=2 Peak 389 from n15no.peaks (9.29, 9.29, 130.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.72: * H LEU 54 + H LEU 54 OK 72 72 - 100 Peak 390 from n15no.peaks (4.97, 9.29, 130.48 ppm; 3.76 A): 2 out of 2 assignments used, quality = 0.82: * HA CYS 53 + H LEU 54 OK 71 71 - 100 - 3.6=100 HA CYS 53 + H LEU 254 OK 39 71 - 55 - 802/4.7=8, 1720/3.8=8, 2244/4.6=8, 3.0/397=7...(16) Peak 391 from n15no.peaks (8.38, 9.29, 130.48 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.86: * H ALA 55 + H LEU 54 OK 65 79 - 82 - 4.6=64, 802/3.6=12, 1638/4.0=9, 796/3.0=8...(13) H ALA 55 + H LEU 254 OK 59 79 - 74 - 798=20, 802/3.6=11, 1716/3.8=10, 1638/3.8=8...(20) HE1 HIS 69 - H LEU 254 lone 2 43 - 5 - 323/4.6=1 HE1 HIS 69 - H LEU 54 lone 2 43 - 5 - 323/4.2=1 Peak 392 from n15no.peaks (1.72, 9.29, 130.48 ppm; 4.06 A): 2 out of 14 assignments used, quality = 0.55: HG LEU 54 + H LEU 254 OK 34 45 - 75 - 2.9/1641=10, 2.1/396=10, 2.9/1639=10, 1608=8...(25) * HG LEU 54 + H LEU 54 OK 32 45 - 70 - 5.2=47, 2.9/393=11, 5.3/391=9, ~1354=7...(12) HD3 LYS 67 - H LEU 254 lone 2 63 - 3 - 2.9/400=1 HD3 LYS 67 - H LEU 54 lone 2 63 - 3 - 2.9/400=1 HD3 LYS 77 - H LEU 254 lone 2 80 - 2 - HD3 LYS 77 - H LEU 54 lone 2 80 - 2 - HG3 ARG 94 - H LEU 254 lone 1 80 - 2 - HG3 ARG 94 - H LEU 54 lone 1 80 - 2 - HD3 LYS 80 - H LEU 54 lone 1 76 - 2 - HD3 LYS 80 - H LEU 254 lone 1 76 - 2 - HG2 ARG 71 - H LEU 254 lone 1 49 - 2 - HG2 ARG 71 - H LEU 54 lone 1 49 - 2 - HD3 LYS 76 - H LEU 254 lone 1 47 - 1 - HD3 LYS 76 - H LEU 54 lone 1 47 - 1 - Peak 393 from n15no.peaks (1.87, 9.29, 130.48 ppm; 3.97 A): 4 out of 20 assignments used, quality = 0.93: * HB3 LEU 54 + H LEU 54 OK 74 76 - 98 - 4.0=96, 2.9/1608=12, 4.3/391=11, 1719/3.6=6...(14) HB3 LEU 54 + H LEU 254 OK 60 76 - 80 - 1639=13, 2.9/1608=13, 1.8/1641=12, 1109/3.8=11...(26) HB3 LEU 66 + H LEU 254 OK 17 80 - 22 - 1719/3.6=5, 1639=3, 1112/3.8=3, 2515/4.7=2...(8) HB3 LEU 66 + H LEU 54 OK 16 80 - 20 - 1719/3.6=5, 1639=3, 2515/4.4=3, 1112/4.0=2...(8) HB3 ARG 71 - H LEU 254 lone 4 79 - 4 - 2614/4.6=1 HB3 ARG 71 - H LEU 54 lone 4 79 - 4 - 2614/4.2=1 HG3 ARG 71 - H LEU 254 lone 3 55 - 6 - 2233/4.6=2, 2237/4.6=2 HG3 ARG 71 - H LEU 54 lone 3 55 - 6 - 2233/4.2=2, 2237/4.2=2 HB2 ARG 78 - H LEU 254 lone 3 51 - 5 - HB2 ARG 78 - H LEU 54 lone 3 51 - 5 - HB3 ARG 94 - H LEU 254 lone 2 80 - 3 - HB VAL 102 - H LEU 254 lone 2 53 - 4 - HB3 ARG 94 - H LEU 54 lone 2 80 - 3 - HB VAL 102 - H LEU 54 lone 2 53 - 4 - HB3 LYS 67 - H LEU 254 lone 2 43 - 4 - 2.9/400=1 HB3 LYS 67 - H LEU 54 lone 2 43 - 4 - 2.9/400=1 HB3 HIS 75 - H LEU 254 lone 1 55 - 2 - HB3 HIS 75 - H LEU 54 lone 1 55 - 2 - HB2 GLU 40 - H LEU 254 lone 1 39 - 1 - HB2 GLU 40 - H LEU 54 lone 1 39 - 1 - Peak 394 from n15no.peaks (4.15, 9.29, 130.48 ppm; 4.15 A): 4 out of 20 assignments used, quality = 0.96: * HA LEU 54 + H LEU 54 OK 71 71 - 100 - 3.0=100 HA LEU 54 + H LEU 254 OK 49 71 - 69 - 3.6/391=13, 3.0/1641=11, 4.3/1608=10, 3.0/1639=10...(19) HA ALA 55 + H LEU 54 OK 49 75 - 66 - 5.7=38, 3.0/391=16, 2.1/398=8, 6.1/393=5...(11) HA ALA 55 + H LEU 254 OK 41 75 - 55 - 3.0/391=15, 2135/4.7=7, 2.1/398=7, 6.1/1641=5...(17) HA LEU 50 - H LEU 254 poor 8 76 - 10 - 8.2/400=2, 2135/4.7=1 HA GLN 81 - H LEU 254 lone 7 80 - 8 - 1354/4.7=1, 1355/4.7=1 HB THR 64 - H LEU 54 lone 7 69 - 10 - 2040/4.2=4 HA GLN 81 - H LEU 54 lone 7 80 - 8 - 1354/4.4=1, 1355/4.4=1 HA LEU 50 - H LEU 54 lone 6 76 - 8 - 8.2/400=2, 2135/4.6=1 HB THR 64 - H LEU 254 lone 6 69 - 9 - 2040/4.6=3, 1347/3.8=1 HA LYS 80 - H LEU 254 lone 4 63 - 6 - HA LYS 80 - H LEU 54 lone 4 63 - 6 - HA ARG 78 - H LEU 254 lone 4 55 - 6 - HA ARG 78 - H LEU 54 lone 3 55 - 6 - HB THR 68 - H LEU 254 lone 2 69 - 3 - HB THR 68 - H LEU 54 lone 2 69 - 3 - HA GLU 91 - H LEU 254 lone 2 79 - 2 - HA GLU 91 - H LEU 54 lone 2 79 - 2 - HA GLU 93 - H LEU 254 lone 1 55 - 2 - HA GLU 93 - H LEU 54 lone 1 55 - 2 - Peak 396 from n15no.peaks (0.88, 9.29, 130.48 ppm; 4.76 A): 2 out of 10 assignments used, quality = 0.93: * QD2 LEU 54 + H LEU 54 OK 78 78 - 100 - 4.4=100 QD2 LEU 54 + H LEU 254 OK 68 78 - 87 - 2.1/1608=20, 907/3.8=18, 908/4.7=14, 3.1/1641=13...(22) QG2 VAL 102 - H LEU 254 lone 6 80 - 7 - 1114/3.8=1 QD2 LEU 82 - H LEU 254 poor 6 55 - 11 - 2528/3.0=2, 2529/5.2=1, 1114/3.8=1, 523/3.8=1 QG2 VAL 102 - H LEU 54 lone 6 80 - 7 - QG1 VAL 102 - H LEU 254 lone 6 76 - 7 - 1114/3.8=1 QD2 LEU 82 - H LEU 54 poor 6 55 - 10 - 2528/3.0=2, 2529/5.2=1, 1114/4.0=1 QG1 VAL 102 - H LEU 54 lone 5 76 - 7 - HB2 LEU 45 - H LEU 254 lone 3 80 - 4 - HB2 LEU 45 - H LEU 54 lone 3 80 - 4 - Peak 397 from n15no.peaks (2.77, 9.29, 130.48 ppm; 4.54 A): 2 out of 10 assignments used, quality = 0.87: * HB3 CYS 53 + H LEU 54 OK 76 76 - 100 - 4.2=100 HB3 CYS 53 + H LEU 254 OK 46 76 - 60 - 2244/3.6=14, 3.0/390=14, 754/4.6=10, 2230/4.6=10...(15) HB3 ASN 38 - H LEU 254 lone 3 72 - 4 - HB3 ASN 38 - H LEU 54 lone 3 72 - 4 - HB2 ASP 74 - H LEU 254 lone 1 79 - 2 - HG3 GLU 93 - H LEU 254 lone 1 75 - 2 - HB2 ASP 74 - H LEU 54 lone 1 79 - 2 - HG3 GLU 93 - H LEU 54 lone 1 75 - 2 - HB2 ASP 44 - H LEU 54 lone 1 41 - 1 - HB2 ASP 44 - H LEU 254 lone 1 41 - 1 - Peak 398 from n15no.peaks (1.42, 9.29, 130.48 ppm; 4.58 A): 6 out of 12 assignments used, quality = 0.89: QB ALA 55 + H LEU 54 OK 54 71 - 76 - 5.9=47, 2.9/391=19, 1722/4.0=8, 5.5/393=8...(13) QB ALA 55 + H LEU 254 OK 46 71 - 66 - 2.9/391=17, 2399/4.7=9, 1722/3.8=8, 5.5/1641=7...(18) HB3 ARG 52 + H LEU 254 OK 25 57 - 44 - 1.8/400=16, 6.1/390=7, 755/4.6=6, 1208/6.9=5...(12) HB3 ARG 52 + H LEU 54 OK 23 57 - 39 - 7.9=19, 1.8/400=14, 755/4.6=7, 739/7.8=2 QB ALA 57 + H LEU 254 OK 13 63 - 21 - 8.3/391=4, 1722/3.8=3, 2654/3.0=2, 795/4.7=2...(10) QB ALA 57 + H LEU 54 OK 11 63 - 18 - 8.3/391=4, 2654/5.7=2, 1722/4.0=2, 2654/3.0=2...(7) QB ALA 39 - H LEU 254 poor 8 77 - 10 - 2399/4.7=2, 1722/3.8=1, 1721/3.8=1 QB ALA 39 - H LEU 54 lone 8 77 - 10 - 2399/4.6=2, 1722/4.0=1, 1721/4.0=1 HG2 ARG 78 - H LEU 254 poor 7 65 - 11 - 1722/3.8=1, 1721/3.8=1 HG2 ARG 78 - H LEU 54 poor 7 65 - 10 - 1721/4.0=1, 1722/4.0=1 HG2 LYS 77 - H LEU 254 lone 4 76 - 5 - HG2 LYS 77 - H LEU 54 lone 3 76 - 4 - Peak 400 from n15no.peaks (1.63, 9.29, 130.48 ppm; 4.43 A): 0 out of 10 assignments used, low quality = 0.29: HB2 ARG 52 - H LEU 254 OK 17 55 - 30 - 6.1/390=6, 1.8/398=4, 2116/4.6=4, 1200/6.9=4...(10) HB2 ARG 52 - H LEU 54 OK 15 55 - 27 - 7.9=17, 2116/4.6=5, 1.8/398=4, 2116/7.8=1 HG2 LYS 67 - H LEU 254 lone 2 79 - 3 - HG2 LYS 67 - H LEU 54 lone 2 79 - 3 - HB3 LEU 79 - H LEU 254 lone 2 47 - 3 - HB2 PRO 46 - H LEU 254 lone 2 80 - 2 - HB2 PRO 46 - H LEU 54 lone 1 80 - 2 - HB3 LEU 79 - H LEU 54 lone 1 47 - 3 - HD2 LYS 76 - H LEU 254 lone 1 80 - 1 - HD2 LYS 76 - H LEU 54 lone 1 80 - 1 - Peak 402 from n15no.peaks (4.44, 8.99, 123.20 ppm; 3.53 A): 4 out of 10 assignments used, quality = 0.93: * HA SER 72 + H LYS 73 OK 87 89 - 97 - 3.6=97, 3.0/406=8, 3.0/406=6, 6.5/408=4...(7) HA SER 72 + H LYS 273 OK 24 89 - 27 - 3.0/631=6, 5.4/2283=4, 3.0/406=3, 6.6/2309=3...(10) HA ARG 71 + H LYS 73 OK 20 82 - 25 - 6.9=13, 621/4.6=6, 6.4/406=3, 6.4/406=2 HA ARG 71 + H LYS 273 OK 13 82 - 16 - 3.6/631=5, 621/4.6=3, 8.3/2283=2, 1597/7.6=1...(6) HA PRO 37 - H LYS 73 lone 7 91 - 7 - 5.3/411=3, 3.6/409=1 HA PRO 37 - H LYS 273 lone 6 91 - 7 - 5.3/411=3, 3.6/409=1 HB3 SER 100 - H LYS 73 lone 1 94 - 1 - HB3 SER 100 - H LYS 273 lone 1 94 - 1 - HA PHE 41 - H LYS 73 lone 1 96 - 1 - HA PHE 41 - H LYS 273 lone 1 96 - 1 - Peak 403 from n15no.peaks (8.99, 8.99, 123.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H LYS 73 + H LYS 73 OK 98 98 - 100 Peak 404 from n15no.peaks (1.95, 8.99, 123.20 ppm; 4.06 A): 2 out of 8 assignments used, quality = 1.00: HB2 LYS 73 + H LYS 73 OK 99 99 - 100 - 3.7=100 HB2 LYS 73 + H LYS 273 OK 59 99 - 60 - 2309=15, 2.9/408=9, 1.8/2307=9, 2310/3.0=9...(16) HB3 ARG 78 - H LYS 273 lone 5 94 - 6 - ~2187=2, 2310/3.0=2, 5.7/405=1 HB3 ARG 78 - H LYS 73 lone 5 94 - 5 - 2310/3.0=2, ~2187=2, 5.7/405=1 HG2 PRO 43 - H LYS 73 lone 1 98 - 1 - HG2 PRO 43 - H LYS 273 lone 1 98 - 1 - HG3 PRO 46 - H LYS 273 lone 0 30 - 1 - HG3 PRO 46 - H LYS 73 lone 0 30 - 1 - Peak 405 from n15no.peaks (4.03, 8.99, 123.20 ppm; 4.22 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 73 + H LYS 73 OK 99 99 - 100 - 3.0=100 HA LYS 73 + H LYS 273 OK 65 99 - 67 - 2283=12, 3.0/2309=11, 3.6/1521=9, 3.0/2307=8...(20) HA LYS 77 - H LYS 273 OK 16 99 - 16 - 318/4.5=2, ~825=2, 3.0/1526=2, 1439/4.8=2...(7) HA LYS 77 - H LYS 73 OK 14 99 - 14 - 318/4.6=2, ~825=2, 3.0/1526=2, 1439/4.9=1...(7) HA3 GLY 97 - H LYS 273 lone 4 84 - 5 - 2090/4.5=3 HA3 GLY 97 - H LYS 73 lone 4 84 - 5 - 2090/4.6=3 Peak 406 from n15no.peaks (4.20, 8.99, 123.20 ppm; 4.41 A): 3 out of 16 assignments used, quality = 0.95: * HB3 SER 72 + H LYS 73 OK 81 86 - 94 - 4.6=90, 3.0/402=21, 624/4.6=7, 7.3/1521=5...(6) HB2 SER 72 + H LYS 73 OK 64 68 - 94 - 4.6=90, 3.0/402=21, 624/4.6=7, 7.3/1521=5...(6) HB3 SER 72 + H LYS 273 OK 32 86 - 37 - 4.1/631=8, 6.2/2283=6, 3.0/402=6, 6.5/2309=5...(11) HB2 SER 72 - H LYS 273 OK 25 68 - 37 - 4.1/631=8, 6.2/2283=6, 3.0/402=6, 6.5/2309=5...(11) HA ARG 94 - H LYS 273 lone 2 91 - 2 - HA ARG 94 - H LYS 73 lone 2 91 - 2 - HA3 GLY 47 - H LYS 273 lone 1 97 - 2 - HA3 GLY 47 - H LYS 73 lone 1 97 - 1 - HA CYS 56 - H LYS 273 lone 1 99 - 1 - HA ALA 92 - H LYS 273 lone 1 99 - 1 - HA ALA 92 - H LYS 73 lone 1 99 - 1 - HA CYS 56 - H LYS 73 lone 1 99 - 1 - HA ALA 95 - H LYS 273 lone 1 65 - 1 - HA ALA 95 - H LYS 73 lone 1 65 - 1 - HA GLN 89 - H LYS 273 lone 1 57 - 1 - HA GLN 89 - H LYS 73 lone 1 57 - 1 - Peak 408 from n15no.peaks (1.66, 8.99, 123.20 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.94: * HG3 LYS 73 + H LYS 73 OK 85 96 - 89 - 4.9=71, 2282/3.0=14, 5.2/1521=10, ~1453=9...(14) HG3 LYS 73 + H LYS 273 OK 62 96 - 64 - 2.9/2309=12, 1439/3.0=10, 4.2/2283=9, 2.9/2307=9...(22) HG3 LYS 76 - H LYS 273 OK 15 75 - 20 - 2282/3.0=4, 3.0/2307=3, ~2682=3, ~2577=2...(8) HG3 LYS 76 - H LYS 73 OK 13 75 - 18 - 2282/3.0=4, 3.0/2307=2, ~2682=2, ~2577=1...(7) HB2 LEU 54 - H LYS 273 lone 3 94 - 3 - HB2 LEU 54 - H LYS 73 lone 2 94 - 2 - HG2 LYS 67 - H LYS 273 lone 2 65 - 3 - 628/4.6=1 HG2 LYS 67 - H LYS 73 lone 2 65 - 3 - 628/4.6=1 Peak 409 from n15no.peaks (8.50, 8.99, 123.20 ppm; 4.49 A): 2 out of 6 assignments used, quality = 0.98: * H ASP 74 + H LYS 73 OK 94 99 - 95 - 4.6=91, 2308/3.7=12, 5.2/408=9, 6.8/402=8...(10) H ASP 74 + H LYS 273 OK 62 99 - 63 - 1521=16, 3.6/2283=10, 4.2/2309=10, 4.2/2307=7...(18) H PHE 60 - H LYS 273 OK 17 92 - 18 - 3.0/411=4, 1521=4, 3.6/411=3, 318/3.0=1 H PHE 60 - H LYS 73 OK 17 92 - 18 - 3.0/411=4, 1521=4, 3.6/411=3, 318/3.0=1 H ASN 38 - H LYS 73 OK 13 99 - 13 - 3.0/411=7, 3.6/402=1 H ASN 38 - H LYS 273 OK 13 99 - 13 - 3.0/411=7, 3.6/402=1 Peak 411 from n15no.peaks (4.74, 8.99, 123.20 ppm; 4.77 A): 0 out of 6 assignments used, low quality = 0.00: HA ASN 38 - H LYS 73 lone 6 93 - 7 - 3.0/409=2, 5.3/402=1 HA ASN 38 - H LYS 273 lone 6 93 - 7 - 3.0/409=2, 5.3/402=1 HA PHE 60 - H LYS 273 lone 4 68 - 6 - 3.0/1521=3 HA PHE 60 - H LYS 73 lone 4 68 - 5 - 3.0/1521=3 HA TYR 59 - H LYS 273 lone 3 65 - 4 - 3.6/1521=3 HA TYR 59 - H LYS 73 lone 3 65 - 4 - 3.6/1521=3 Peak 412 from n15no.peaks (2.90, 8.78, 121.20 ppm; 3.43 A): 8 out of 12 assignments used, quality = 0.89: * HB3 ASN 65 + H ASN 65 OK 59 71 - 84 - 3.9=69, 1.8/416=17, 3.5/417=10, 3.5/1012=9...(11) HB3 ASN 65 + H ASN 265 OK 37 71 - 52 - 1.8/416=11, 3.5/417=8, 3.5/1012=8, 4.4/419=6...(18) HB2 ASN 38 + H ASN 65 OK 13 92 - 14 - 1802/4.6=3, 6.1/418=2, 1137/2.9=2, 2259=1 HB2 ASN 38 + H ASN 265 OK 13 92 - 14 - 1802/4.6=2, 6.1/418=2, 1137/3.0=2, 2259=1 HB3 TYR 101 + H ASN 265 OK 13 95 - 13 - 3.8/424=5, 1137/3.0=2, 1802/4.6=2, 2259=1 HB3 TYR 101 + H ASN 65 OK 13 95 - 13 - 3.8/424=5, 1137/2.9=2, 1802/4.6=2, 2259=1 HB3 ASP 62 + H ASN 65 OK 12 58 - 21 - 3.8/422=8, 2040/4.7=2, 8.9/421=2, 1882/3.6=2...(7) HB3 ASP 62 + H ASN 265 OK 12 58 - 20 - 3.8/422=8, 1882/3.6=2, 2040/4.6=2, 8.1/415=1...(7) HB2 CYS 53 - H ASN 265 lone 6 68 - 9 - 1882/3.6=2, 2040/4.6=1 HB2 CYS 53 - H ASN 65 lone 6 68 - 9 - 1882/3.6=2, 2040/4.7=2 HB3 ASP 74 - H ASN 265 lone 5 99 - 5 - HB3 ASP 74 - H ASN 65 lone 4 99 - 4 - Peak 413 from n15no.peaks (8.78, 8.78, 121.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H ASN 65 + H ASN 65 OK 98 98 - 100 Peak 414 from n15no.peaks (4.14, 8.78, 121.20 ppm; 3.38 A): 2 out of 20 assignments used, quality = 0.76: * HB THR 64 + H ASN 65 OK 59 98 - 59 - 4.7=39, 2.1/421=17, 4.0/415=8, 1045/5.4=3...(9) HB THR 64 + H ASN 265 OK 43 98 - 43 - 2.1/421=10, 2037=10, 4.0/415=6, 810/3.6=4...(14) HA LEU 50 - H ASN 265 lone 8 86 - 9 - 2136=1 HA LEU 50 - H ASN 65 lone 8 86 - 9 - 2136=1 HB THR 68 - H ASN 265 lone 6 98 - 6 - 7.4/572=1, 3.0/420=1 HB THR 68 - H ASN 65 lone 6 98 - 6 - 7.4/572=2, 3.0/420=1 HA ALA 55 - H ASN 265 lone 6 99 - 6 - ~155=2 HA ALA 55 - H ASN 65 lone 6 99 - 6 - ~155=2, 2136=1 HA LEU 54 - H ASN 265 lone 5 99 - 6 - 3.9/425=1, 835/3.6=1 HA LEU 54 - H ASN 65 lone 5 99 - 5 - 3.9/425=1, 835/3.6=1 HA GLN 81 - H ASN 265 lone 3 96 - 3 - HA GLN 81 - H ASN 65 lone 3 96 - 3 - HA GLU 91 - H ASN 265 lone 2 99 - 2 - ~699=1 HA LYS 80 - H ASN 265 lone 2 96 - 2 - HA LYS 80 - H ASN 65 lone 2 96 - 2 - HA GLU 91 - H ASN 65 lone 2 99 - 2 - HA ARG 78 - H ASN 265 lone 1 92 - 1 - HA ARG 78 - H ASN 65 lone 1 92 - 1 - HA HIS 75 - H ASN 265 lone 1 63 - 2 - HA HIS 75 - H ASN 65 lone 1 63 - 2 - Peak 415 from n15no.peaks (7.91, 8.78, 121.20 ppm; 3.64 A): 4 out of 6 assignments used, quality = 0.86: * H THR 64 + H ASN 65 OK 67 96 - 70 - 4.6=49, 4.0/421=12, 4.0/2037=8, 6.5/416=5...(12) H THR 64 + H ASN 265 OK 47 96 - 49 - 240=12, 4.0/421=8, 4.0/414=6, 242/4.1=5...(17) H PHE 70 + H ASN 265 OK 11 99 - 11 - 240=3, 1893/3.6=2, 242/4.1=1, 2305/4.6=1 H PHE 70 + H ASN 65 OK 10 99 - 10 - 240=2, 1893/3.6=2, 2305/4.7=1, 242/4.3=1 H GLY 49 - H ASN 265 lone 5 98 - 5 - H GLY 49 - H ASN 65 lone 5 98 - 5 - Peak 416 from n15no.peaks (2.74, 8.78, 121.20 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.97: * HB2 ASN 65 + H ASN 65 OK 93 99 - 94 - 3.9=88, 1.8/412=12, 3.5/417=12, 3.5/1012=11...(13) HB2 ASN 65 + H ASN 265 OK 58 99 - 58 - 3.5/417=10, 3.5/1012=9, 1.8/412=8, 2258=7...(19) HG3 GLU 93 - H ASN 265 lone 4 82 - 5 - ~699=3, 273/3.0=1 HB2 ASP 44 - H ASN 265 lone 4 99 - 4 - HB2 ASP 44 - H ASN 65 lone 4 99 - 4 - HG3 GLU 93 - H ASN 65 lone 2 82 - 2 - HB2 ASP 74 - H ASN 265 lone 2 66 - 3 - 1.8/412=1 HB2 ASP 74 - H ASN 65 lone 2 66 - 3 - Peak 417 from n15no.peaks (7.15, 8.78, 121.20 ppm; 3.92 A): 2 out of 4 assignments used, quality = 0.87: * HD22 ASN 65 + H ASN 65 OK 70 98 - 71 - 5.4=38, 1.7/1012=18, 3.5/416=15, 3.5/412=9...(9) HD22 ASN 65 + H ASN 265 OK 58 98 - 59 - 1.7/1012=15, 3.5/416=9, 1058/4.1=7, 1056/4.0=7...(20) QD PHE 41 - H ASN 265 lone 6 96 - 6 - 6.2/418=1, 7.1/424=1, 8.4/418=1 QD PHE 41 - H ASN 65 lone 6 96 - 6 - 6.2/418=1, 7.1/424=1, 8.4/418=1 Peak 418 from n15no.peaks (4.31, 8.78, 121.20 ppm; 3.71 A): 6 out of 10 assignments used, quality = 0.64: HA ALA 39 + H ASN 265 OK 22 98 - 23 - ~155=5, 2552/4.6=3, 248/4.6=3, 3.6/424=3...(7) HA ALA 39 + H ASN 65 OK 22 98 - 22 - ~155=5, 2552/4.7=3, 248/4.6=3, 3.6/424=3...(7) HA ALA 96 + H ASN 265 OK 14 99 - 14 - 723/4.6=3, 2552/4.6=2, 1573/5.5=2, 1044/5.5=2 HA ALA 96 + H ASN 65 OK 13 99 - 14 - 723/4.6=3, 1573/5.4=2, 1044/5.4=2, 2552/4.7=2...(6) HA GLU 40 + H ASN 265 OK 11 84 - 13 - 3.0/424=3, 723/4.6=2, 1044/5.5=1, 1573/5.5=1...(7) HA GLU 40 + H ASN 65 OK 10 84 - 12 - 3.0/424=3, 723/4.6=2, 1044/5.4=1, 1573/5.4=1...(6) HA LEU 82 - H ASN 265 lone 5 76 - 6 - 2180/4.6=1, 248/4.6=1 HA LEU 82 - H ASN 65 lone 5 76 - 6 - 2180/4.7=1, 248/4.6=1 HA VAL 102 - H ASN 265 lone 4 66 - 6 - 6.2/424=3 HA VAL 102 - H ASN 65 lone 4 66 - 6 - 6.2/424=3 Reference assignment not found: HA ASN 65 - H ASN 65 Peak 419 from n15no.peaks (7.25, 8.78, 121.20 ppm; 3.76 A): 4 out of 4 assignments used, quality = 0.93: * H LEU 66 + H ASN 65 OK 74 96 - 77 - 4.6=53, 4.4/416=11, 717/3.9=9, 5.8/417=6...(17) H LEU 66 + H ASN 265 OK 61 96 - 63 - 715=16, 4.4/416=7, 718/4.0=7, 717/4.0=5...(23) H ARG 58 + H ASN 265 OK 18 97 - 19 - 664/4.1=8, 1801/4.0=2, 653/3.6=2, 664/421=1...(6) H ARG 58 + H ASN 65 OK 15 97 - 16 - 664/4.3=7, 1801/3.9=2, 653/3.6=1, 1975/6.8=1 Peak 420 from n15no.peaks (3.83, 8.78, 121.20 ppm; 3.90 A): 6 out of 16 assignments used, quality = 0.92: * HA THR 64 + H ASN 65 OK 55 55 - 100 - 3.6=100 HA SER 63 + H ASN 65 OK 46 82 - 56 - 6.8=19, 3.6/415=13, 5.6/421=9, 6.3/422=5...(15) HA SER 63 + H ASN 265 OK 37 82 - 45 - 3.6/415=9, 1975/4.6=5, 5.6/421=5, 6.3/422=5...(17) HA THR 64 + H ASN 265 OK 27 55 - 49 - 3.2/421=11, 3.0/415=10, 3.0/414=8, 2033=6...(13) HA THR 68 + H ASN 265 OK 13 86 - 16 - 5.8/572=4, ~853=3, 8.9/419=2, 3.0/414=1 HA THR 68 + H ASN 65 OK 13 86 - 15 - 5.8/572=4, ~853=3, 8.9/419=2, 3.0/414=1 HA PHE 70 - H ASN 265 poor 9 71 - 13 - 2455/5.5=3, 3.0/415=2, 1515/4.6=1, 2455/417=1 HA PHE 70 - H ASN 65 poor 8 71 - 12 - 2455/5.4=3, 3.0/415=2, 1515/4.6=1 HB2 SER 100 - H ASN 265 lone 4 66 - 7 - 4.5/424=6 HB2 SER 100 - H ASN 65 lone 4 66 - 7 - 4.5/424=5 HA3 GLY 99 - H ASN 265 lone 4 96 - 4 - 6.7/424=3 HA3 GLY 99 - H ASN 65 lone 4 96 - 4 - 6.7/424=3 HA3 GLY 48 - H ASN 265 lone 4 99 - 4 - HA3 GLY 48 - H ASN 65 lone 4 99 - 4 - HD2 PRO 43 - H ASN 265 lone 1 82 - 1 - HD2 PRO 43 - H ASN 65 lone 1 82 - 1 - Peak 421 from n15no.peaks (1.18, 8.78, 121.20 ppm; 3.88 A): 2 out of 2 assignments used, quality = 0.93: * QG2 THR 64 + H ASN 65 OK 85 99 - 86 - 4.3=74, 2.1/414=14, 242/4.6=12, 1049/5.4=6...(12) QG2 THR 64 + H ASN 265 OK 52 99 - 53 - 2.1/414=10, 4.0/415=8, 837/3.6=8, 1049/5.5=6...(16) Peak 422 from n15no.peaks (7.39, 8.78, 121.20 ppm; 4.39 A): 2 out of 2 assignments used, quality = 0.73: H ASP 62 + H ASN 65 OK 49 99 - 49 - 1792/3.9=13, 1523/3.9=7, 7.6/415=4, 877=4...(17) H ASP 62 + H ASN 265 OK 48 99 - 48 - 1792/4.0=12, 1523/4.0=7, 877=4, 4.4/425=3...(19) Peak 424 from n15no.peaks (8.22, 8.78, 121.20 ppm; 4.52 A): 4 out of 8 assignments used, quality = 0.60: H TYR 101 + H ASN 265 OK 29 97 - 29 - 917/3.0=19, 80/4.0=3, 3.8/412=2, 83/3.6=2 H TYR 101 + H ASN 65 OK 28 97 - 28 - 917/2.9=19, 80/3.9=3, 3.8/412=2, 83/3.6=2 H GLU 40 + H ASN 265 OK 12 74 - 16 - 3.6/418=7, 3.0/418=4, 4.0/1512=1, 272/7.4=1 H GLU 40 + H ASN 65 OK 11 74 - 15 - 3.6/418=7, 3.0/418=4, 4.0/1512=1, 272/7.3=1 H GLU 85 - H ASN 65 lone 2 100 - 2 - H GLU 85 - H ASN 265 lone 2 100 - 2 - H GLU 93 - H ASN 265 lone 2 100 - 2 - H GLU 93 - H ASN 65 lone 2 100 - 2 - Peak 425 from n15no.peaks (1.00, 8.78, 121.20 ppm; 4.66 A): 6 out of 6 assignments used, quality = 0.93: HB2 LEU 66 + H ASN 265 OK 54 80 - 67 - 4.1/419=12, 713/4.6=10, 4.2/572=8, 1.8/1512=6...(25) HB2 LEU 66 + H ASN 65 OK 53 80 - 66 - 7.3=26, 4.1/419=14, 4.2/572=8, 6.8/416=8...(16) QG2 ILE 61 + H ASN 265 OK 33 60 - 54 - 4.4/422=13, 3.1/2165=5, 1050/5.5=5, 1059/5.5=5...(20) QG2 ILE 61 + H ASN 65 OK 32 60 - 52 - 4.4/422=13, 1050/5.4=5, 1059/5.4=5, 3.1/2165=5...(16) QD1 LEU 54 + H ASN 265 OK 19 71 - 27 - ~905=13, ~906=8, 1366/3.0=2, 3.9/414=1 QD1 LEU 54 + H ASN 65 OK 18 71 - 26 - ~905=13, ~906=7, 1366/2.9=2, 3.9/414=1 Peak 427 from n15no.peaks (8.80, 8.79, 120.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * H HIS 51 + H HIS 51 OK 96 96 - 100 Peak 428 from n15no.peaks (4.15, 8.79, 120.08 ppm; 3.56 A): 2 out of 20 assignments used, quality = 0.99: * HA LEU 50 + H HIS 51 OK 97 97 - 100 - 3.6=100 HA LEU 50 + H HIS 251 OK 59 97 - 61 - 3.0/429=8, 2136=8, 3.9/437=8, 319/5.1=7...(18) HB THR 64 - H HIS 251 OK 12 93 - 12 - 2037=4, 3.0/2033=2, 787/4.6=1 HB THR 64 - H HIS 51 OK 11 93 - 12 - 2037=4, 3.0/2033=2, 787/4.4=1 HB THR 68 - H HIS 251 lone 7 93 - 8 - 787/4.6=1 HB THR 68 - H HIS 51 lone 7 93 - 7 - 787/4.4=1 HA ALA 55 - H HIS 251 lone 6 97 - 6 - 2136=1 HA ALA 55 - H HIS 51 lone 6 97 - 6 - 2136=1 HA LEU 54 - H HIS 251 lone 4 95 - 4 - HA LEU 54 - H HIS 51 lone 4 95 - 4 - HA GLN 81 - H HIS 251 lone 3 100 - 3 - HA GLN 81 - H HIS 51 lone 3 100 - 3 - HA GLU 91 - H HIS 251 lone 2 99 - 2 - HA GLU 91 - H HIS 51 lone 2 99 - 2 - HA LYS 80 - H HIS 51 lone 2 87 - 2 - HA LYS 80 - H HIS 251 lone 2 87 - 2 - HA ARG 78 - H HIS 251 lone 1 79 - 1 - HA ARG 78 - H HIS 51 lone 1 79 - 1 - HA GLU 93 - H HIS 251 lone 1 75 - 1 - HA GLU 93 - H HIS 51 lone 1 75 - 1 - Peak 429 from n15no.peaks (7.28, 8.79, 120.08 ppm; 3.63 A): 6 out of 8 assignments used, quality = 0.95: * H LEU 50 + H HIS 51 OK 71 99 - 72 - 4.6=48, 3.0/428=12, 594/4.4=8, 4.5/437=8...(13) H LEU 50 + H HIS 251 OK 64 99 - 64 - 593=13, 3.0/428=7, 4.5/437=7, 597/4.6=7...(23) QE PHE 41 + H HIS 251 OK 19 91 - 21 - 4.4/441=4, 279/5.1=3, 1663/4.6=2, 1665/4.6=2...(7) QE PHE 41 + H HIS 51 OK 18 91 - 20 - 4.4/441=3, 279/5.2=3, 1663/4.4=2, 1665/4.4=2...(7) HZ PHE 41 + H HIS 251 OK 13 95 - 14 - 5.8/441=3, 2511/5.1=2, 2104/5.1=2, 1665/4.6=1...(7) HZ PHE 41 + H HIS 51 OK 13 95 - 13 - 5.8/441=2, 1663/4.4=2, 1665/4.4=2, 2511/5.2=1...(7) H ARG 58 - H HIS 251 lone 7 75 - 9 - 1528/7.0=3, 658/3.6=3 H ARG 58 - H HIS 51 lone 6 75 - 8 - 658/3.6=2, 1528/7.9=2 Peak 430 from n15no.peaks (3.29, 8.79, 120.08 ppm; 3.89 A): 2 out of 2 assignments used, quality = 0.99: * HB2 HIS 51 + H HIS 51 OK 96 100 - 96 - 4.0=94, 4.0/433=11, 4.3/1018=9, 5.9/428=6...(12) HB2 HIS 51 + H HIS 251 OK 68 100 - 68 - 1.8/432=14, 1479/3.8=10, 1484=9, 4.0/433=9...(19) Peak 431 from n15no.peaks (1.24, 8.79, 120.08 ppm; 4.22 A): 3 out of 8 assignments used, quality = 0.94: HB2 LEU 50 + H HIS 51 OK 79 84 - 94 - 4.4=86, 3.0/428=15, 3.1/437=14, 3.7/429=10...(13) HB2 LEU 50 + H HIS 251 OK 62 84 - 75 - 3.1/437=13, 3.0/428=9, 3.7/429=9, 2472/5.1=9...(19) HG2 ARG 52 + H HIS 251 OK 30 72 - 41 - 4.7/1018=8, 742/4.7=6, 2.9/434=5, 1383/5.8=4...(14) HG2 ARG 52 - H HIS 51 OK 26 72 - 36 - 7.5=18, 4.7/1018=10, 7.2/430=6, 2.9/434=4 HB3 LEU 45 - H HIS 251 OK 21 99 - 21 - 2096/6.5=5, 2097/6.5=5, 2465/4.6=3, 865/7.8=2...(8) HB3 LEU 45 - H HIS 51 OK 20 99 - 21 - 2096/6.7=5, 2097/6.7=5, 2465/4.4=3, 865/7.6=2...(8) QG2 THR 68 - H HIS 251 poor 8 75 - 11 - 2.1/428=1, 317/3.6=1, 1340/5.1=1, 1259/5.1=1 QG2 THR 68 - H HIS 51 poor 8 75 - 10 - 317/3.6=1, 2.1/428=1, 1258/4.4=1, 1259/5.2=1 Reference assignment not found: HB3 LEU 50 - H HIS 51 Peak 432 from n15no.peaks (2.68, 8.79, 120.08 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.89: * HB3 HIS 51 + H HIS 51 OK 75 75 - 100 - 4.0=100 HB3 HIS 51 + H HIS 251 OK 55 75 - 74 - 1.8/430=17, 1481/3.8=11, 4.0/433=11, 3.0/435=11...(20) HG3 MET 98 - H HIS 251 lone 1 75 - 1 - HG3 MET 98 - H HIS 51 lone 1 75 - 1 - Peak 433 from n15no.peaks (6.96, 8.79, 120.08 ppm; 4.12 A): 2 out of 4 assignments used, quality = 0.83: * HD2 HIS 51 + H HIS 51 OK 64 91 - 71 - 5.5=41, 191/4.0=17, 192/4.0=16, 189/3.6=8...(12) HD2 HIS 51 + H HIS 251 OK 53 91 - 59 - 283=13, 4.0/430=11, 4.0/432=10, 191/3.8=9...(15) HD22 ASN 38 - H HIS 251 lone 3 99 - 3 - HD22 ASN 38 - H HIS 51 lone 3 99 - 3 - Peak 434 from n15no.peaks (1.58, 8.79, 120.08 ppm; 4.44 A): 3 out of 10 assignments used, quality = 0.97: * HG LEU 50 + H HIS 51 OK 79 100 - 79 - 5.6=51, 2.1/437=18, 3.7/428=14, 2.9/431=10...(13) HG LEU 50 + H HIS 251 OK 76 100 - 76 - 2.1/437=17, 798/5.1=11, 592/4.6=10, 1272/4.6=10...(17) HB2 ARG 52 + H HIS 251 OK 43 72 - 60 - 4.0/1018=10, 2652/4.7=9, 1866/5.8=8, 6.2/435=6...(24) HB2 ARG 52 - H HIS 51 OK 38 72 - 53 - 6.8=27, 4.0/1018=13, 7.2/430=7, 2.9/431=4...(11) HB2 LEU 82 - H HIS 251 lone 9 95 - 10 - 2464/4.6=1 HB2 LEU 82 - H HIS 51 lone 9 95 - 9 - 2464/4.4=1 HB3 LEU 79 - H HIS 251 lone 6 82 - 7 - HB3 LEU 79 - H HIS 51 lone 6 82 - 7 - HG3 LYS 77 - H HIS 251 lone 2 95 - 2 - HG3 LYS 77 - H HIS 51 lone 2 95 - 2 - Peak 435 from n15no.peaks (4.87, 8.79, 120.08 ppm; 4.20 A): 2 out of 6 assignments used, quality = 0.97: * HA HIS 51 + H HIS 51 OK 91 91 - 100 - 3.0=100 HA HIS 51 + H HIS 251 OK 63 91 - 69 - 3.0/430=14, 3.0/432=13, 3.6/1018=10, 4.7/433=9...(18) HA ASP 42 - H HIS 251 OK 10 98 - 10 - 5.9/441=4, 1386/3.8=1, 1482/3.8=1 HA ASP 42 - H HIS 51 lone 9 98 - 9 - 5.9/441=3, 1386/4.0=1 HA ASP 36 - H HIS 251 lone 3 96 - 3 - HA ASP 36 - H HIS 51 lone 3 96 - 3 - Peak 436 from n15no.peaks (0.93, 8.79, 120.08 ppm; 4.34 A): 4 out of 12 assignments used, quality = 0.99: * QD1 LEU 50 + H HIS 51 OK 83 100 - 83 - 5.2=57, 2.1/437=18, 3.9/428=13, 2.1/434=10...(13) QD1 LEU 50 + H HIS 251 OK 75 100 - 76 - 2.1/437=17, 2.1/434=10, 1341/4.6=9, 1340/4.6=8...(21) HG LEU 66 + H HIS 251 OK 59 100 - 59 - 1897/3.0=16, 1896/3.8=15, 2482/3.8=13, 1904/4.7=7...(15) HG LEU 66 + H HIS 51 OK 54 100 - 54 - 1897/3.0=15, 1896/4.0=14, 2482/4.0=12, 1904/4.7=7...(13) QD1 ILE 61 - H HIS 251 OK 39 99 - 39 - 2165=5, 2.1/1586=3, 6.9/439=3, 3.1/1576=3...(18) QD1 ILE 61 - H HIS 51 OK 37 99 - 37 - 2165=5, 2.1/1586=3, 6.9/439=3, 3.1/1576=3...(17) HB2 ARG 58 - H HIS 251 lone 5 62 - 9 - 8.7/439=2, 6.6/439=1 HB2 ARG 58 - H HIS 51 lone 5 62 - 9 - 8.7/439=2, 6.6/439=1 QD2 LEU 82 - H HIS 251 lone 3 66 - 5 - 3.1/434=1 QD2 LEU 82 - H HIS 51 lone 3 66 - 5 - QG2 VAL 84 - H HIS 251 lone 2 84 - 3 - QG2 VAL 84 - H HIS 51 lone 2 84 - 3 - Peak 437 from n15no.peaks (0.80, 8.79, 120.08 ppm; 4.52 A): 2 out of 2 assignments used, quality = 0.97: * QD2 LEU 50 + H HIS 51 OK 85 100 - 86 - 5.2=64, 319/3.6=17, 596/4.6=12, 2.1/434=11...(14) QD2 LEU 50 + H HIS 251 OK 81 100 - 81 - 319/3.6=18, 2663=13, 2472/4.6=13, 2470/4.6=13...(19) Peak 438 from n15no.peaks (8.68, 8.79, 120.08 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.94: H ARG 52 + H HIS 51 OK 82 100 - 82 - 4.7=65, 4.3/430=13, 744/4.0=12, 6.4/433=6...(14) H ARG 52 + H HIS 251 OK 65 100 - 65 - 4.3/430=9, 736/3.0=9, 4.3/432=9, 3.6/435=9...(22) H CYS 53 - H HIS 51 OK 18 56 - 31 - 7.9=13, 7.5/430=4, 751/6.3=4, 4.2/434=3...(8) H CYS 53 - H HIS 251 OK 15 56 - 26 - 6.9/435=3, 4.2/434=3, 7.5/432=3, 7.5/430=3...(11) HD21 ASN 65 - H HIS 251 OK 14 97 - 14 - 1048/4.6=3, 1045/3.6=2, 1051/5.1=1, 1047/3.8=1 HD21 ASN 65 - H HIS 51 OK 14 97 - 14 - 1048/4.4=3, 1045/3.6=2, 1047/4.0=1, 1051/5.2=1 Peak 439 from n15no.peaks (2.55, 8.79, 120.08 ppm; 4.67 A): 0 out of 12 assignments used, low quality = 0.37: HB2 PHE 60 - H HIS 251 OK 21 93 - 22 - 2278=5, 1.8/2272=4, 3.9/1522=3, 6.2/2155=2...(8) ! HB2 PHE 60 - H HIS 51 OK 20 93 - 22 - 2278=4, 1.8/2272=4, 3.9/1522=3, 6.2/2155=2...(7) HB3 TYR 59 - H HIS 251 poor 9 86 - 11 - 4.1/1522=3, 1768/7.1=2, 6.9/2278=1, 6.9/2272=1 HB3 TYR 59 - H HIS 51 poor 9 86 - 10 - 4.1/1522=2, 1768/6.8=2, 6.9/2278=1, 6.9/2272=1 HB2 HIS 69 - H HIS 251 lone 3 97 - 3 - HB2 HIS 69 - H HIS 51 lone 3 97 - 3 - HB3 ASP 44 - H HIS 251 lone 3 99 - 3 - 6.8/431=1 HB3 ASP 44 - H HIS 51 lone 3 99 - 3 - 6.8/431=1 HG3 GLN 81 - H HIS 251 lone 2 92 - 2 - HG3 GLN 81 - H HIS 51 lone 2 92 - 2 - HG2 GLU 91 - H HIS 251 lone 1 98 - 1 - HG2 GLU 91 - H HIS 51 lone 1 98 - 1 - Peak 441 from n15no.peaks (3.05, 8.79, 120.08 ppm; 4.92 A): 4 out of 8 assignments used, quality = 0.73: HB3 PHE 41 + H HIS 251 OK 34 100 - 34 - 1611/5.1=11, 2107/5.1=9, 745/4.7=5, 4.4/429=3...(8) HB3 PHE 41 + H HIS 51 OK 31 100 - 31 - 1611/5.2=11, 2107/5.2=8, 745/4.7=5, 4.4/429=3...(8) HB3 TYR 87 + H HIS 251 OK 25 98 - 25 - 1804/5.7=8, 745/4.7=8, 1804/433=2, 2107/5.1=2...(7) HB3 TYR 87 + H HIS 51 OK 22 98 - 22 - 1804/5.5=8, 745/4.7=7, 1814/6.8=2, 2107/5.2=2...(6) HB2 TYR 101 - H HIS 251 lone 2 91 - 2 - HB2 TYR 101 - H HIS 51 lone 2 91 - 2 - HE3 LYS 73 - H HIS 251 lone 2 89 - 2 - HE3 LYS 73 - H HIS 51 lone 1 89 - 2 - Peak 442 from n15no.peaks (8.95, 8.94, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H CYS 56 + H CYS 56 OK 97 97 - 100 Peak 443 from n15no.peaks (1.41, 8.94, 118.05 ppm; 3.44 A): 4 out of 12 assignments used, quality = 0.96: * QB ALA 55 + H CYS 56 OK 81 89 - 90 - 3.6=85, 2.9/444=13, 5.8/2011=6, 5.8/447=6...(11) QB ALA 57 + H CYS 56 OK 48 91 - 53 - 5.5=25, 2.9/472=13, 2.1/2143=10, 5.5/2011=6...(9) QB ALA 57 + H CYS 256 OK 40 91 - 45 - 2.9/472=12, 2.1/2143=10, 4.4/2138=6, 2148/4.6=5...(13) QB ALA 55 + H CYS 256 OK 40 89 - 44 - 2.9/444=11, 1560=10, 5.0/2138=5, 2399/4.6=5...(13) HB3 ARG 52 - H CYS 256 lone 5 72 - 7 - 7.2/2250=3, 7.2/2253=3 QB ALA 39 - H CYS 256 lone 5 97 - 5 - 1560=2, 2399/4.6=1 QB ALA 39 - H CYS 56 lone 5 97 - 5 - 1560=2 HB3 ARG 52 - H CYS 56 lone 5 72 - 7 - 7.2/2250=3, 7.2/2253=2 HG2 ARG 78 - H CYS 56 lone 2 82 - 3 - HG2 ARG 78 - H CYS 256 lone 2 82 - 3 - HG2 LYS 77 - H CYS 56 lone 1 96 - 1 - HG2 LYS 77 - H CYS 256 lone 1 96 - 1 - Peak 444 from n15no.peaks (8.37, 8.94, 118.05 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.85: * H ALA 55 + H CYS 56 OK 65 99 - 66 - 4.6=47, 2.9/443=10, 801/4.6=5, 7.3/2011=3...(15) H ALA 55 + H CYS 256 OK 56 99 - 56 - 797=21, 2399/3.6=8, 2.9/1560=8, 2135/3.6=7...(17) HE1 HIS 69 - H CYS 256 lone 2 79 - 2 - HE1 HIS 69 - H CYS 56 lone 2 79 - 2 - Peak 445 from n15no.peaks (7.97, 8.94, 118.05 ppm; 3.61 A): 2 out of 6 assignments used, quality = 0.88: * H ALA 57 + H CYS 56 OK 68 97 - 71 - 4.6=47, 2.9/2143=10, 4.4/2011=10, 4.4/447=10...(13) H ALA 57 + H CYS 256 OK 62 97 - 65 - 472=19, 2.9/2143=10, 3.6/2138=9, 2140/2.9=8...(16) H LYS 67 - H CYS 256 lone 4 92 - 5 - H LYS 67 - H CYS 56 lone 4 92 - 4 - H GLN 81 - H CYS 256 lone 2 67 - 3 - H GLN 81 - H CYS 56 lone 2 67 - 3 - Peak 446 from n15no.peaks (4.18, 8.94, 118.05 ppm; 3.96 A): 2 out of 10 assignments used, quality = 0.92: * HA CYS 56 + H CYS 56 OK 82 82 - 100 - 3.0=100 HA CYS 56 + H CYS 256 OK 55 82 - 67 - 3.6/472=13, 3.0/2011=12, 3.0/447=12, 2138=8...(16) HA LEU 50 - H CYS 256 lone 5 67 - 8 - 471/4.6=3, 2654/5.5=1 HA LEU 50 - H CYS 56 lone 5 67 - 8 - 471/4.6=3, 2654/5.5=1 HA GLU 93 - H CYS 256 lone 4 95 - 4 - 471/4.6=2 HA GLU 93 - H CYS 56 lone 4 95 - 4 - 471/4.6=2 HA3 GLY 47 - H CYS 256 lone 2 91 - 2 - HA3 GLY 47 - H CYS 56 lone 2 91 - 2 - HA ALA 92 - H CYS 256 lone 1 79 - 1 - HA ALA 92 - H CYS 56 lone 1 79 - 1 - Peak 447 from n15no.peaks (2.65, 8.94, 118.05 ppm; 3.88 A): 2 out of 4 assignments used, quality = 0.95: * HB2 CYS 56 + H CYS 56 OK 88 94 - 94 - 4.0=88, 1.8/2011=21, 4.4/472=11, 6.2/2143=5...(13) HB2 CYS 56 + H CYS 256 OK 60 94 - 65 - 1.8/2011=15, 161/2.9=12, 3.0/2138=11, 4.4/472=10...(15) HG3 MET 98 - H CYS 256 lone 5 100 - 5 - 161/2.9=1, 473/4.6=1 HG3 MET 98 - H CYS 56 lone 4 100 - 4 - Peak 448 from n15no.peaks (3.23, 8.94, 118.05 ppm; 3.96 A): 2 out of 6 assignments used, quality = 0.96: * HB3 CYS 56 + H CYS 56 OK 89 92 - 97 - 4.0=94, 1.8/447=22, 4.4/472=11, 6.2/2143=6...(10) HB3 CYS 56 + H CYS 256 OK 66 92 - 71 - 2011=19, 1.8/447=15, 160/2.9=12, 3.0/2138=12...(14) HD3 ARG 71 - H CYS 256 lone 4 98 - 4 - 474/4.6=1 HD3 ARG 71 - H CYS 56 lone 4 98 - 4 - HD3 ARG 78 - H CYS 256 lone 3 62 - 5 - HD3 ARG 78 - H CYS 56 lone 3 62 - 5 - Peak 449 from n15no.peaks (2.90, 8.94, 118.05 ppm; 4.71 A): 2 out of 12 assignments used, quality = 0.61: HB2 CYS 53 + H CYS 256 OK 38 77 - 49 - 1.8/2253=16, 2250=13, 477/4.6=9, 2232/4.0=8...(11) * HB2 CYS 53 + H CYS 56 OK 37 77 - 48 - 1.8/2253=15, 2250=13, 477/4.6=9, 2232/4.0=8...(10) HB2 ASN 38 - H CYS 256 lone 4 89 - 4 - 5.8/1560=1 HB2 ASN 38 - H CYS 56 lone 4 89 - 4 - 5.8/1560=1 HB3 ASP 62 - H CYS 256 lone 3 67 - 5 - 477/4.6=1 HB3 ASP 62 - H CYS 56 lone 3 67 - 5 - 477/4.6=2 HB3 TYR 101 - H CYS 256 lone 3 94 - 3 - HB3 TYR 101 - H CYS 56 lone 3 94 - 3 - HB3 ASP 74 - H CYS 56 lone 1 98 - 1 - HB3 ASP 74 - H CYS 256 lone 1 98 - 1 - HB3 ASN 65 - H CYS 256 lone 1 64 - 2 - HB3 ASN 65 - H CYS 56 lone 1 64 - 2 - Peak 450 from n15no.peaks (3.88, 8.94, 118.05 ppm; 4.37 A): 2 out of 14 assignments used, quality = 0.76: HA ALA 57 + H CYS 56 OK 51 79 - 64 - 6.4=31, 2.9/472=19, 2.1/443=9, 6.2/2011=9...(9) HA ALA 57 + H CYS 256 OK 51 79 - 64 - 2143=20, 2.9/472=17, 5.4/2138=8, 2142/4.6=8...(12) HA THR 64 - H CYS 256 lone 6 77 - 8 - 1881/7.8=1 HA THR 64 - H CYS 56 lone 6 77 - 8 - 1881/7.5=2 HA LEU 79 - H CYS 256 lone 5 99 - 5 - 467/4.6=1 HA LEU 79 - H CYS 56 lone 5 99 - 5 - 467/4.6=1 HD3 PRO 37 - H CYS 256 lone 3 91 - 3 - HD2 PRO 37 - H CYS 256 lone 3 91 - 3 - HD3 PRO 37 - H CYS 56 lone 2 91 - 3 - HD2 PRO 37 - H CYS 56 lone 2 91 - 3 - HB3 SER 88 - H CYS 256 lone 1 99 - 1 - HB3 SER 88 - H CYS 56 lone 1 99 - 1 - HB2 SER 100 - H CYS 256 lone 1 67 - 1 - HB2 SER 100 - H CYS 56 lone 1 67 - 1 - Peak 452 from n15no.peaks (8.80, 8.79, 116.96 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * H ILE 61 + H ILE 61 OK 95 95 - 100 Peak 453 from n15no.peaks (1.03, 8.79, 116.96 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.96: * QG2 ILE 61 + H ILE 61 OK 81 96 - 85 - 4.0=65, 2.1/454=13, 4.4/459=8, 3.2/460=8...(20) QG2 ILE 61 + H ILE 261 OK 79 96 - 82 - 1576=16, 2.1/454=12, 191/3.0=11, 192/3.9=8...(33) HB2 LEU 66 - H ILE 261 OK 29 95 - 30 - 3.0/462=3, 112/4.5=3, 9/3.0=3, 2704/4.7=2...(13) HB2 LEU 66 - H ILE 61 OK 27 95 - 28 - 3.0/462=3, 112/4.7=3, 9/3.0=3, 2704/4.6=2...(12) QB ALA 95 - H ILE 261 lone 1 75 - 2 - QB ALA 95 - H ILE 61 lone 1 75 - 2 - Peak 454 from n15no.peaks (1.98, 8.79, 116.96 ppm; 3.64 A): 2 out of 10 assignments used, quality = 0.96: * HB ILE 61 + H ILE 61 OK 84 93 - 90 - 4.0=77, 2.1/453=13, 3.0/460=9, 4.4/459=9...(21) HB ILE 61 + H ILE 261 OK 77 93 - 83 - 1579=15, 2.1/453=13, 556/3.0=12, 3.0/460=9...(33) HB3 GLU 40 - H ILE 261 OK 11 91 - 12 - 2353/4.6=3, 8/3.0=1, 192/4.0=1, 1224/4.6=1 HB3 GLU 40 - H ILE 61 OK 10 91 - 11 - 2353/4.6=2, 8/3.0=1, 1224/4.5=1, 192/4.0=1 HB3 PRO 37 - H ILE 261 lone 8 96 - 9 - 6.2/464=1, 2355/4.6=1 HB3 PRO 37 - H ILE 61 lone 8 96 - 8 - 6.2/464=1 HG3 PRO 46 - H ILE 261 lone 5 64 - 8 - 1766/6.6=1, 1769/6.6=1, 8/3.0=1 HG3 PRO 46 - H ILE 61 lone 4 64 - 7 - 1766/7.1=1 HB3 ARG 78 - H ILE 261 lone 1 64 - 1 - HB3 ARG 78 - H ILE 61 lone 1 64 - 1 - Peak 455 from n15no.peaks (4.72, 8.79, 116.96 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.98: * HA PHE 60 + H ILE 61 OK 96 96 - 100 - 3.6=100 HA PHE 60 + H ILE 261 OK 60 96 - 62 - 3.0/458=11, 3.7/994=9, 3.0/2278=7, 3.0/465=7...(23) HA TYR 59 - H ILE 61 OK 44 96 - 46 - 6.9=16, 3.6/465=7, 5.7/458=6, 6.2/994=5...(10) HA TYR 59 - H ILE 261 OK 43 96 - 45 - 3.6/465=6, 5.7/458=5, 6.2/994=5, 2.9/461=4...(19) HA ASN 38 - H ILE 261 OK 14 88 - 16 - 3.0/464=2, 3.0/2259=2, 2627/3.9=1, 3.0/465=1 HA ASN 38 - H ILE 61 OK 13 88 - 15 - 3.0/464=2, 3.0/2259=2, 2627/4.0=1, 3.0/465=1 Peak 456 from n15no.peaks (1.33, 8.79, 116.96 ppm; 3.82 A): 2 out of 12 assignments used, quality = 0.96: HG13 ILE 61 + H ILE 261 OK 81 96 - 84 - 1590=13, 1.8/460=13, 3.0/454=11, 3.2/453=11...(31) * HG13 ILE 61 + H ILE 61 OK 80 96 - 84 - 4.5=60, 1.8/460=13, 3.0/454=12, 3.2/453=11...(19) HB3 LEU 50 - H ILE 261 OK 32 89 - 36 - 3.0/2137=6, 1666=4, 1.8/1664=4, 3.7/593=3...(15) HB3 LEU 50 - H ILE 61 OK 32 89 - 36 - 3.0/2137=6, 1666=4, 1.8/1664=3, 3.7/593=3...(15) HB3 ARG 58 - H ILE 261 OK 28 95 - 30 - 1523/6.5=4, 111/4.5=3, 1529/8.3=2, 7.6/465=2...(16) HB3 ARG 58 - H ILE 61 OK 28 95 - 29 - 1523/6.7=4, 1525/7.3=3, 7.6/465=2, 111/4.7=2...(15) HG LEU 45 - H ILE 261 OK 11 83 - 13 - 822/6.6=2, ~2000=1, 2647/6.6=1, ~1693=1 HG LEU 45 - H ILE 61 OK 10 83 - 12 - 822/7.1=2, ~2000=1, 2647/7.1=1 HG2 ARG 94 - H ILE 261 lone 8 92 - 9 - 1590=1, 2632/3.0=1 HG2 ARG 94 - H ILE 61 lone 8 92 - 8 - 1590=1 HG LEU 79 - H ILE 261 lone 1 56 - 1 - HG LEU 79 - H ILE 61 lone 1 56 - 1 - Peak 457 from n15no.peaks (3.95, 8.79, 116.96 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.96: * HA ILE 61 + H ILE 61 OK 86 86 - 100 - 3.0=100 HA ILE 61 + H ILE 261 OK 69 86 - 80 - 3.6/459=12, 3.0/454=11, 3.2/453=11, 191/4.0=10...(25) HA2 GLY 49 - H ILE 261 OK 25 88 - 28 - 5.0/2137=3, 3.5/593=3, 2083/7.4=3, 5.6/1666=2...(15) HA2 GLY 49 - H ILE 61 OK 24 88 - 28 - 5.0/2137=3, 3.5/593=3, 2083/7.7=2, 5.6/1666=2...(15) Peak 458 from n15no.peaks (3.08, 8.79, 116.96 ppm; 3.99 A): 2 out of 6 assignments used, quality = 0.92: * HB3 PHE 60 + H ILE 61 OK 76 90 - 84 - 4.6=64, 2.5/994=16, 1.8/2278=12, 879/4.6=8...(16) HB3 PHE 60 + H ILE 261 OK 66 90 - 74 - 2.5/994=14, 2272=12, 1.8/2278=10, 879/4.5=9...(23) HB2 TYR 101 - H ILE 261 lone 6 83 - 7 - 1.8/2259=2 HB2 TYR 101 - H ILE 61 lone 5 83 - 6 - 1.8/2259=2 HE3 LYS 73 - H ILE 261 lone 2 85 - 3 - HE3 LYS 73 - H ILE 61 lone 2 85 - 2 - Peak 459 from n15no.peaks (7.41, 8.79, 116.96 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.92: * H ASP 62 + H ILE 61 OK 73 85 - 86 - 4.6=62, 1574/4.0=12, 1591/4.5=9, 4.4/454=9...(24) H ASP 62 + H ILE 261 OK 70 85 - 82 - 877=14, 1574/4.0=11, 2154/3.0=10, 1578/3.9=9...(28) Peak 460 from n15no.peaks (1.49, 8.79, 116.96 ppm; 4.16 A): 2 out of 16 assignments used, quality = 0.98: * HG12 ILE 61 + H ILE 61 OK 88 96 - 92 - 4.5=77, 3.0/454=14, 3.2/453=13, 1.8/1590=12...(19) HG12 ILE 61 + H ILE 261 OK 85 96 - 89 - 1586=16, 3.0/454=13, 3.2/453=13, 1582/3.0=12...(29) HG3 LYS 67 - H ILE 261 OK 11 86 - 12 - 5.0/572=2, 193/4.0=1, 1149/3.0=1, 1155/3.9=1 HG3 LYS 67 - H ILE 61 OK 10 86 - 12 - 5.0/572=2, 193/4.0=1, 1149/3.0=1, 1155/4.0=1 HG2 LYS 76 - H ILE 261 lone 4 80 - 5 - HG2 LYS 76 - H ILE 61 lone 4 80 - 4 - QB ALA 96 - H ILE 261 lone 3 86 - 3 - HD2 LYS 80 - H ILE 261 lone 3 92 - 3 - QB ALA 96 - H ILE 61 lone 3 86 - 3 - HD2 LYS 80 - H ILE 61 lone 3 92 - 3 - HG3 LYS 80 - H ILE 261 lone 2 86 - 3 - HG3 LYS 80 - H ILE 61 lone 2 86 - 3 - HG2 LYS 80 - H ILE 261 lone 2 78 - 2 - HG2 LYS 80 - H ILE 61 lone 2 78 - 2 - QB ALA 92 - H ILE 261 lone 1 59 - 2 - QB ALA 92 - H ILE 61 lone 1 59 - 2 - Peak 461 from n15no.peaks (2.56, 8.79, 116.96 ppm; 4.22 A): 4 out of 12 assignments used, quality = 0.99: * HB2 PHE 60 + H ILE 61 OK 86 96 - 90 - 4.6=75, 1.8/458=20, 2.5/994=17, 3.9/465=9...(17) HB2 PHE 60 + H ILE 261 OK 75 96 - 79 - 1.8/458=17, 2.5/994=15, 2278=13, 2273/4.5=11...(26) HB3 TYR 59 + H ILE 61 OK 52 93 - 56 - 7.1=21, 4.1/465=9, 2.9/455=6, 6.9/994=6...(15) HB3 TYR 59 + H ILE 261 OK 49 93 - 53 - 4.1/465=7, 2.9/455=6, 6.9/994=5, 1769/3.9=5...(22) HB2 HIS 69 - H ILE 261 OK 14 96 - 14 - 1946/6.5=5, 109/4.5=2, 1398/4.7=1 HB2 HIS 69 - H ILE 61 OK 12 96 - 13 - 1946/6.7=5, 109/4.7=1, 1398/4.6=1 HB3 ASP 44 - H ILE 261 OK 10 95 - 11 - 1.8/464=1, 109/4.5=1, 1778/3.6=1 HB3 ASP 44 - H ILE 61 lone 9 95 - 10 - 1.8/464=1, 1778/3.6=1 HG3 GLN 81 - H ILE 261 lone 4 95 - 4 - HG3 GLN 81 - H ILE 61 lone 3 95 - 3 - HG2 GLU 91 - H ILE 261 lone 1 96 - 1 - HG2 GLU 91 - H ILE 61 lone 1 96 - 1 - Peak 462 from n15no.peaks (0.92, 8.79, 116.96 ppm; 4.13 A): 4 out of 8 assignments used, quality = 0.95: * QD1 ILE 61 + H ILE 61 OK 64 71 - 91 - 4.6=71, 2.1/460=14, 3.2/454=13, 3.1/453=13...(19) QD1 ILE 61 + H ILE 261 OK 63 71 - 88 - 2.1/460=14, 3.1/453=13, 3.2/454=12, 2165=11...(32) HG LEU 66 + H ILE 261 OK 38 80 - 48 - 2640/4.5=9, 2641/3.6=7, 3.0/453=5, 1895/4.7=4...(17) HG LEU 66 + H ILE 61 OK 35 80 - 44 - 2640/4.7=9, 2641/3.6=7, 3.0/453=4, 1895/4.6=4...(14) QD1 LEU 50 - H ILE 261 OK 28 81 - 35 - 3.9/2137=5, 2.1/2663=4, 3.1/1666=4, 3.1/1664=4...(14) QD1 LEU 50 - H ILE 61 OK 28 81 - 34 - 3.9/2137=5, 2.1/2663=4, 3.1/1666=4, 3.1/1664=3...(14) QD2 LEU 82 - H ILE 261 lone 3 90 - 4 - 2526/6.5=1 QD2 LEU 82 - H ILE 61 lone 3 90 - 3 - 2526/6.7=1 Peak 464 from n15no.peaks (2.76, 8.79, 116.96 ppm; 4.73 A): 6 out of 12 assignments used, quality = 0.72: HB2 ASN 65 + H ILE 261 OK 21 51 - 42 - 1792/4.5=11, 2559/4.5=10, 2258=6, 1.8/2259=4...(14) HB3 CYS 53 + H ILE 261 OK 21 91 - 23 - 2246/6.5=8, 1.8/466=6, 255/8.3=3, 7.0/750=3 * HB2 ASN 65 + H ILE 61 OK 20 51 - 39 - 1792/4.6=11, 2559/4.7=10, 2258=6, 1.8/2259=4...(12) HB3 CYS 53 + H ILE 61 OK 20 91 - 22 - 2246/6.7=7, 1.8/466=5, 7.0/750=3, 255/8.5=3 HB3 ASN 38 + H ILE 261 OK 18 86 - 20 - 1.8/2259=4, 2559/4.5=3, 1782/3.6=2, 3.0/455=2...(8) HB3 ASN 38 + H ILE 61 OK 16 86 - 18 - 1.8/2259=4, 2559/4.7=2, 1782/3.6=2, 3.0/455=2...(8) HB2 ASP 74 - H ILE 261 lone 6 96 - 6 - 1.8/466=2, 1831/4.6=1, 4.0/1522=1 HB2 ASP 44 - H ILE 261 poor 6 59 - 10 - 1827/4.6=5, 1.8/461=1 HB2 ASP 74 - H ILE 61 lone 6 96 - 6 - 1.8/466=2, 1831/4.6=1 HB2 ASP 44 - H ILE 61 lone 6 59 - 9 - 1827/4.6=5, 1.8/461=1 HG3 GLU 93 - H ILE 261 lone 2 93 - 2 - HG3 GLU 93 - H ILE 61 lone 2 93 - 2 - Peak 465 from n15no.peaks (8.52, 8.79, 116.96 ppm; 4.60 A): 2 out of 8 assignments used, quality = 0.99: H PHE 60 + H ILE 61 OK 95 96 - 99 - 4.6=99, 3.9/458=15, 315/4.7=14, 3.9/2278=10...(15) H PHE 60 + H ILE 261 OK 75 96 - 78 - 315/4.5=13, 3.9/458=13, 4.5/994=12, 1522=11...(22) H GLN 89 - H ILE 261 OK 17 69 - 25 - 66/3.0=9, 2271/4.7=6, 2277/4.7=6, 115/4.5=3 H GLN 89 - H ILE 61 OK 16 69 - 24 - 66/3.0=9, 2271/4.6=6, 2277/4.6=5, 115/4.7=3 H ASN 38 - H ILE 261 OK 12 91 - 13 - 4.1/464=3, 4.1/2259=2, 3.0/455=2, 341/3.6=2...(6) H ASN 38 - H ILE 61 OK 12 91 - 13 - 4.1/464=3, 4.1/2259=2, 3.0/455=2, 341/3.6=1...(6) H ASP 74 - H ILE 261 poor 9 86 - 10 - 1522=2, 4.0/466=1, 4.0/464=1, 325/3.9=1 H ASP 74 - H ILE 61 lone 8 86 - 9 - 1522=2, 4.0/466=1, 4.0/464=1 Peak 466 from n15no.peaks (2.92, 8.79, 116.96 ppm; 4.53 A): 6 out of 10 assignments used, quality = 0.91: HB3 ASP 62 + H ILE 61 OK 53 83 - 64 - 6.9=29, 3.8/459=16, 1581/4.5=7, 2159/4.6=6...(14) HB3 ASP 62 + H ILE 261 OK 47 83 - 57 - 3.8/459=15, 1581/4.6=7, 875/4.5=6, 6.2/457=6...(19) HB2 CYS 53 + H ILE 261 OK 30 89 - 34 - 2242/6.5=6, 1.8/464=5, 2159/5.0=3, 107/4.5=3...(12) HB2 CYS 53 + H ILE 61 OK 28 89 - 31 - 2242/6.7=6, 1.8/464=5, 2159/4.6=3, 107/4.7=3...(12) HB2 ASN 38 + H ILE 261 OK 14 61 - 22 - 1.8/464=5, 2259=2, 2558/4.5=2, 3.0/455=2...(9) HB2 ASN 38 + H ILE 61 OK 13 61 - 20 - 1.8/464=4, 2259=2, 2558/4.7=2, 1791/4.6=2...(9) HB3 ASP 74 - H ILE 261 poor 9 81 - 11 - 1832/4.6=2, 1.8/464=2 HB3 ASP 74 - H ILE 61 poor 9 81 - 11 - 1832/4.6=2, 1.8/464=2 HB3 TYR 101 - H ILE 261 poor 8 69 - 11 - 107/4.5=2, 1.8/458=2, 2259=1, 1791/4.5=1 HB3 TYR 101 - H ILE 61 poor 7 69 - 10 - 2558/4.7=2, 1.8/458=1, 2259=1, 1791/4.6=1 Peak 467 from n15no.peaks (3.88, 7.96, 122.90 ppm; 3.09 A): 2 out of 14 assignments used, quality = 0.92: * HA ALA 57 + H ALA 57 OK 86 86 - 100 - 2.9=100 HA ALA 57 + H ALA 257 OK 43 86 - 50 - 2142=12, 2.1/469=10, 375/2.9=7, 3.6/1327=6...(15) HA LEU 79 - H ALA 257 lone 6 95 - 7 - 3.6/1287=1, 3.0/479=1 HA LEU 79 - H ALA 57 lone 6 95 - 7 - 3.0/479=1, 3.6/1287=1 HD2 PRO 37 - H ALA 257 lone 4 82 - 5 - 4.8/480=4 HD3 PRO 37 - H ALA 257 lone 4 82 - 5 - 4.8/480=4 HD3 PRO 37 - H ALA 57 lone 4 82 - 5 - 4.8/480=4 HD2 PRO 37 - H ALA 57 lone 4 82 - 5 - 4.8/480=4 HA THR 64 - H ALA 257 lone 2 65 - 4 - HA THR 64 - H ALA 57 lone 2 65 - 3 - HB3 SER 88 - H ALA 57 lone 1 99 - 1 - HB3 SER 88 - H ALA 257 lone 1 99 - 1 - HB2 SER 100 - H ALA 57 lone 0 55 - 1 - HB2 SER 100 - H ALA 257 lone 0 55 - 1 - Peak 468 from n15no.peaks (7.96, 7.96, 122.90 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H ALA 57 + H ALA 57 OK 98 98 - 100 Peak 469 from n15no.peaks (1.40, 7.96, 122.90 ppm; 3.29 A): 2 out of 6 assignments used, quality = 0.99: * QB ALA 57 + H ALA 57 OK 99 99 - 100 - 2.9=100 QB ALA 57 + H ALA 257 OK 53 99 - 53 - 2148=11, 2.1/2142=9, 375/3.0=9, 3.7/1327=6...(16) QB ALA 39 - H ALA 257 lone 1 63 - 2 - QB ALA 39 - H ALA 57 lone 1 63 - 2 - HG2 LYS 77 - H ALA 257 lone 0 60 - 1 - HG2 LYS 77 - H ALA 57 lone 0 60 - 1 - Peak 470 from n15no.peaks (7.28, 7.96, 122.90 ppm; 3.56 A): 4 out of 8 assignments used, quality = 0.78: * H ARG 58 + H ALA 57 OK 50 80 - 63 - 4.6=46, 653/2.9=13, 656/4.4=6, 2342/4.4=4...(9) H ARG 58 + H ALA 257 OK 41 80 - 52 - 1327=14, 3.7/469=8, 3.6/2142=7, 2141/3.0=7...(16) H LEU 50 + H ALA 257 OK 13 96 - 14 - 3.0/471=4, 2147/2.9=2, 2141/3.0=1, ~2654=1 H LEU 50 + H ALA 57 OK 13 96 - 14 - 3.0/471=4, 2141/2.9=1, 2147/2.9=1 HZ PHE 41 - H ALA 57 lone 5 89 - 6 - 143/4.4=3 HZ PHE 41 - H ALA 257 lone 5 89 - 5 - 143/4.7=3 QE PHE 41 - H ALA 57 lone 2 84 - 3 - QE PHE 41 - H ALA 257 lone 2 84 - 3 - Peak 471 from n15no.peaks (4.17, 7.96, 122.90 ppm; 3.71 A): 4 out of 10 assignments used, quality = 0.50: HA GLN 81 + H ALA 257 OK 18 80 - 23 - 2418=4, 3.0/2216=3, 658/4.6=2, 2654/2.9=2...(9) HA GLN 81 + H ALA 57 OK 18 80 - 22 - 2418=4, 3.0/2216=3, 658/4.6=2, 2654/2.9=2...(9) HA LEU 50 + H ALA 257 OK 14 93 - 15 - 3.0/470=3, 658/4.6=3, 2654/2.9=2, 2653/3.0=2 HA LEU 50 + H ALA 57 OK 13 93 - 14 - 3.0/470=3, 2654/2.9=2, 658/4.6=2, 2653/2.9=2 HA GLU 93 - H ALA 257 lone 8 99 - 8 - 658/4.6=2, 2418=1, 2654/2.9=1, 5.4/2422=1 HA GLU 93 - H ALA 57 lone 7 99 - 8 - 658/4.6=2, 2418=1, 5.4/2422=1 HA GLU 91 - H ALA 257 lone 2 68 - 3 - HA GLU 91 - H ALA 57 lone 2 68 - 3 - HA3 GLY 47 - H ALA 57 lone 1 57 - 2 - HA3 GLY 47 - H ALA 257 lone 1 57 - 2 - Reference assignment not found: HA CYS 56 - H ALA 57 Peak 472 from n15no.peaks (8.95, 7.96, 122.90 ppm; 3.48 A): 2 out of 2 assignments used, quality = 0.82: * H CYS 56 + H ALA 57 OK 61 93 - 65 - 4.6=42, 2143/2.9=9, 2011/4.4=9, 447/4.4=8...(13) H CYS 56 + H ALA 257 OK 55 93 - 59 - 445=16, 2143/3.0=9, 2138/3.6=7, 3.0/2140=7...(16) Peak 473 from n15no.peaks (2.66, 7.96, 122.90 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.83: * HB2 CYS 56 + H ALA 57 OK 68 68 - 100 - 4.4=100 HB2 CYS 56 + H ALA 257 OK 47 68 - 69 - 4.0/472=15, 1.8/2009=13, 677/3.6=12, 3.0/2140=11...(17) HG3 MET 98 - H ALA 257 lone 8 95 - 9 - 656/4.6=3, 161/3.6=1 HG3 MET 98 - H ALA 57 lone 8 95 - 8 - 656/4.6=2 Peak 474 from n15no.peaks (3.22, 7.96, 122.90 ppm; 4.44 A): 4 out of 10 assignments used, quality = 0.91: * HB3 CYS 56 + H ALA 57 OK 75 75 - 100 - 4.4=100 HB3 CYS 56 + H ALA 257 OK 54 75 - 72 - 4.0/472=15, 1.8/473=14, 160/3.6=12, 3.0/2140=12...(18) HD3 ARG 71 + H ALA 257 OK 11 89 - 12 - 2.8/478=9 HD3 ARG 71 + H ALA 57 OK 10 89 - 12 - 2.8/478=8 HD3 PRO 46 - H ALA 257 poor 7 70 - 11 - 662/4.6=6, 662/1327=1 HD3 PRO 46 - H ALA 57 poor 7 70 - 11 - 662/4.6=6, 662/1327=1, 4.8/476=1 HD3 ARG 78 - H ALA 257 lone 6 80 - 7 - 662/4.6=1 HD3 ARG 78 - H ALA 57 lone 6 80 - 7 - 662/4.6=1 HD3 ARG 94 - H ALA 257 lone 4 68 - 6 - 662/4.6=2, 5.2/2422=2 HD3 ARG 94 - H ALA 57 lone 4 68 - 6 - 662/4.6=2, 5.2/2422=2 Peak 476 from n15no.peaks (0.90, 7.96, 122.90 ppm; 4.40 A): 4 out of 10 assignments used, quality = 0.53: QD2 LEU 54 + H ALA 257 OK 24 84 - 28 - 4.9/801=9, 7.7/472=4, 7.1/477=4, 8.4/2009=3...(9) * QD2 LEU 54 + H ALA 57 OK 21 84 - 25 - 4.9/801=8, 7.7/472=5, 7.1/477=4, 8.4/473=4...(7) QD2 LEU 82 + H ALA 57 OK 11 99 - 12 - 3.1/479=3, 6.4/471=3, 7.6/2216=1 QD2 LEU 82 + H ALA 257 OK 11 99 - 11 - 3.1/479=3, 6.4/471=3, 7.6/2216=1 HB2 LEU 45 - H ALA 57 lone 4 65 - 7 - 94/8.9=2 HB2 LEU 45 - H ALA 257 lone 3 65 - 4 - QG1 VAL 102 - H ALA 57 lone 1 87 - 2 - QG1 VAL 102 - H ALA 257 lone 1 87 - 1 - QG2 VAL 102 - H ALA 57 lone 1 70 - 1 - QG2 VAL 102 - H ALA 257 lone 1 70 - 1 - Peak 477 from n15no.peaks (2.91, 7.96, 122.90 ppm; 4.49 A): 2 out of 10 assignments used, quality = 0.54: HB2 CYS 53 + H ALA 257 OK 32 90 - 36 - 2232/4.7=9, 2250/4.6=8, 2243/4.6=4, 7.8/801=4...(10) * HB2 CYS 53 + H ALA 57 OK 32 90 - 35 - 2232/4.4=9, 2250/4.6=8, 2243/4.6=4, 7.8/801=4...(10) HB3 ASP 62 - H ALA 57 lone 6 84 - 7 - HB3 ASP 62 - H ALA 257 lone 5 84 - 6 - HB3 TYR 101 - H ALA 57 lone 3 78 - 4 - 1802/4.6=2 HB3 TYR 101 - H ALA 257 lone 3 78 - 4 - 1802/4.6=2 HB2 ASN 38 - H ALA 257 lone 3 70 - 4 - 1802/4.6=1 HB2 ASN 38 - H ALA 57 lone 3 70 - 4 - 1802/4.6=1 HB3 ASP 74 - H ALA 57 lone 1 89 - 1 - HB3 ASP 74 - H ALA 257 lone 1 89 - 1 - Peak 478 from n15no.peaks (1.82, 7.96, 122.90 ppm; 5.50 A): 0 out of 4 assignments used, low quality = 0.00: HG3 ARG 71 - H ALA 257 lone 5 78 - 7 - 2.8/474=3, 2233/477=1 HG3 ARG 71 - H ALA 57 lone 5 78 - 6 - 2.8/474=2, 2233/477=1 HG2 PRO 86 - H ALA 257 lone 2 96 - 2 - HG2 PRO 86 - H ALA 57 lone 2 96 - 2 - Peak 479 from n15no.peaks (1.61, 7.96, 122.90 ppm; 5.25 A): 6 out of 14 assignments used, quality = 0.61: HB2 LEU 82 + H ALA 57 OK 17 93 - 18 - 3.1/476=6, 6.4/471=5, 7.5/2216=2, 8.0/2210=1 HB2 LEU 82 + H ALA 257 OK 17 93 - 18 - 3.1/476=6, 6.4/471=5, 7.5/2216=2, 8.0/2210=1 HB2 ARG 52 + H ALA 57 OK 15 99 - 15 - 7.2/477=6, 1873/8.9=4, 8.2/471=2 HB3 LEU 79 + H ALA 57 OK 14 98 - 14 - 4.2/1287=3, 8.5/471=2, 3.0/467=2, 5.8/2580=2 HB3 LEU 79 + H ALA 257 OK 14 98 - 14 - 4.2/1287=3, 8.5/471=2, 3.0/467=2, 5.8/2580=2 HB2 ARG 52 + H ALA 257 OK 12 99 - 12 - 7.2/477=6, 8.2/471=2 HG LEU 50 - H ALA 57 poor 8 68 - 12 - 3.7/471=6, 4.8/470=3 HG LEU 50 - H ALA 257 poor 8 68 - 12 - 3.7/471=7, 4.8/470=4 HB2 PRO 46 - H ALA 57 lone 3 80 - 4 - 3.0/474=2 HB2 PRO 46 - H ALA 257 lone 3 80 - 4 - 3.0/474=2 HG2 LYS 67 - H ALA 57 lone 2 65 - 4 - HG2 LYS 67 - H ALA 257 lone 2 65 - 4 - HD2 LYS 76 - H ALA 57 lone 1 78 - 1 - HD2 LYS 76 - H ALA 257 lone 1 78 - 1 - Peak 480 from n15no.peaks (2.60, 7.96, 122.90 ppm; 4.81 A): 0 out of 4 assignments used, low quality = 0.00: HB3 ASP 36 - H ALA 257 lone 10 99 - 10 - 1754/2.9=3, ~1753=2, 1754/6.2=2 HB3 ASP 36 - H ALA 57 lone 9 99 - 9 - 1754/2.9=3, ~1753=2, 1754/5.9=2 HB2 ASP 42 - H ALA 57 lone 1 95 - 1 - HB2 ASP 42 - H ALA 257 lone 1 95 - 1 - Peak 482 from n15no.peaks (2.95, 7.58, 122.86 ppm; 3.43 A): 4 out of 22 assignments used, quality = 0.93: * HB3 HIS 69 + H HIS 69 OK 76 97 - 78 - 4.0=62, 1.8/483=14, 4.0/495=8, 4.5/487=6...(11) HB3 HIS 69 + H HIS 269 OK 59 97 - 61 - 1.8/483=10, 3.0/484=9, 1943=8, 788/3.0=7...(21) HB2 CYS 53 + H HIS 269 OK 14 72 - 20 - 2241/6.0=4, 2248=2, 1.8/2251=2, 2235/494=1...(9) HB2 CYS 53 + H HIS 69 OK 13 72 - 19 - 2241/5.6=4, 2248=2, 1.8/2251=2, 2235/494=1...(7) HB2 TYR 59 - H HIS 269 lone 10 97 - 10 - 1.8/483=1, 180/3.0=1, 2484/3.9=1 HB2 TYR 59 - H HIS 69 lone 9 97 - 9 - 1.8/483=1, 180/2.9=1, 2484/4.0=1 HB2 HIS 75 - H HIS 269 lone 8 83 - 9 - HB2 HIS 75 - H HIS 69 lone 7 83 - 9 - HE3 LYS 67 - H HIS 269 poor 6 56 - 11 - 7.2/1228=2, 4.9/492=2, 6.5/1987=1, 6.9/573=1 HE3 LYS 67 - H HIS 69 poor 6 56 - 11 - 7.2/1228=2, 8.4/489=2, 4.9/492=2, 6.9/573=1 HG SER 63 - H HIS 269 lone 5 83 - 6 - 5.6/487=1 HG SER 63 - H HIS 69 lone 5 83 - 6 - 5.6/487=1 HD2 ARG 58 - H HIS 269 lone 3 98 - 3 - HD2 ARG 52 - H HIS 269 lone 3 85 - 3 - HB3 ASP 62 - H HIS 269 lone 3 81 - 3 - HD2 ARG 52 - H HIS 69 lone 3 85 - 3 - HD2 ARG 58 - H HIS 69 lone 3 98 - 3 - HB3 ASP 62 - H HIS 69 lone 3 81 - 3 - HD2 ARG 94 - H HIS 269 lone 2 85 - 2 - HD2 ARG 94 - H HIS 69 lone 2 85 - 2 - HE3 LYS 76 - H HIS 269 lone 2 85 - 2 - HE3 LYS 76 - H HIS 69 lone 2 85 - 2 - Peak 483 from n15no.peaks (2.55, 7.58, 122.86 ppm; 3.55 A): 4 out of 12 assignments used, quality = 0.92: * HB2 HIS 69 + H HIS 69 OK 78 96 - 81 - 4.0=69, 1.8/482=12, 4.0/495=8, 4.5/487=6...(10) HB2 HIS 69 + H HIS 269 OK 56 96 - 58 - 3.0/484=9, 1.8/482=9, 789/3.0=8, 4.0/495=7...(19) HB2 PHE 60 + H HIS 269 OK 11 93 - 12 - 1.8/491=2, 1419/3.9=1, 2281/494=1, 181/3.0=1 HB2 PHE 60 + H HIS 69 OK 10 93 - 11 - 1.8/491=2, 2281/494=1, 1419/4.0=1, 181/2.9=1 HB3 TYR 59 - H HIS 269 lone 8 86 - 9 - 1.8/482=2, 181/3.0=1, 1419/3.9=1 HB3 TYR 59 - H HIS 69 lone 8 86 - 9 - 1.8/482=1, 181/2.9=1, 181/5.6=1, 1419/4.0=1 HG3 GLN 81 - H HIS 269 lone 7 92 - 7 - 2209=1 HG3 GLN 81 - H HIS 69 lone 6 92 - 7 - 2209=1 HB3 ASP 44 - H HIS 269 lone 2 98 - 2 - HB3 ASP 44 - H HIS 69 lone 2 98 - 2 - HG2 GLU 91 - H HIS 269 lone 1 97 - 1 - HG2 GLU 91 - H HIS 69 lone 1 97 - 1 - Peak 484 from n15no.peaks (4.25, 7.58, 122.86 ppm; 3.61 A): 2 out of 12 assignments used, quality = 0.99: * HA HIS 69 + H HIS 69 OK 97 97 - 100 - 2.9=100 HA HIS 69 + H HIS 269 OK 65 97 - 67 - 2458=10, 3.0/483=8, 3.6/487=7, 51/4.2=7...(22) HB2 SER 72 - H HIS 269 lone 5 72 - 7 - 7.2/645=2, 1891/3.6=2 HB2 SER 72 - H HIS 69 lone 5 72 - 7 - 7.2/645=2, 1891/3.6=1 HA PRO 43 - H HIS 269 lone 2 88 - 3 - HA PRO 43 - H HIS 69 lone 2 88 - 2 - HA ALA 95 - H HIS 269 lone 2 74 - 2 - HA ALA 95 - H HIS 69 lone 2 74 - 2 - HA VAL 84 - H HIS 269 lone 2 92 - 2 - HA VAL 84 - H HIS 69 lone 1 92 - 2 - HA GLN 89 - H HIS 269 lone 1 81 - 1 - HA GLN 89 - H HIS 69 lone 1 81 - 1 - Peak 485 from n15no.peaks (8.14, 7.58, 122.86 ppm; 3.51 A): 2 out of 16 assignments used, quality = 0.83: * H THR 68 + H HIS 69 OK 63 91 - 69 - 4.6=45, 4.0/489=10, 3.9/486=7, 6.3/490=4...(16) H THR 68 + H HIS 269 OK 54 91 - 59 - 851=12, 4.0/489=6, 1894/3.6=6, 850/4.2=5...(24) H ALA 95 - H HIS 269 lone 4 98 - 4 - H ALA 95 - H HIS 69 lone 4 98 - 4 - H GLY 48 - H HIS 269 lone 2 79 - 3 - H GLY 48 - H HIS 69 lone 2 79 - 3 - H ASP 42 - H HIS 69 lone 2 79 - 3 - H ASP 42 - H HIS 269 lone 2 79 - 3 - H MET 98 - H HIS 269 lone 1 89 - 1 - H MET 98 - H HIS 69 lone 1 89 - 1 - H SER 100 - H HIS 269 lone 1 97 - 1 - H SER 100 - H HIS 69 lone 1 97 - 1 - H TYR 87 - H HIS 269 lone 1 97 - 1 - H TYR 87 - H HIS 69 lone 1 97 - 1 - H GLY 97 - H HIS 269 lone 0 64 - 1 - H GLY 97 - H HIS 69 lone 0 64 - 1 - Peak 486 from n15no.peaks (4.13, 7.58, 122.86 ppm; 3.55 A): 4 out of 20 assignments used, quality = 0.88: * HB THR 68 + H HIS 69 OK 67 98 - 69 - 4.6=46, 2.1/489=16, 3.9/1228=10, ~51=8...(12) HB THR 68 + H HIS 269 OK 48 98 - 50 - 2.1/489=10, 3.9/1228=8, 2170=5, ~51=5...(19) HB THR 64 + H HIS 269 OK 16 98 - 16 - 2170=2, 4.0/487=2, ~2630=2, 8.9/490=2...(8) HB THR 64 + H HIS 69 OK 15 98 - 16 - 2170=3, ~2630=2, 4.0/487=2, 8.9/490=2...(8) HA LYS 80 - H HIS 269 lone 8 98 - 8 - 3.6/510=1 HA LYS 80 - H HIS 69 lone 8 98 - 8 - 3.6/510=1 HA LEU 54 - H HIS 269 lone 5 98 - 6 - 6.1/2248=1, 6.1/2251=1 HA LEU 54 - H HIS 69 lone 5 98 - 5 - 6.1/2248=1, 6.1/2251=1 HA GLN 81 - H HIS 269 lone 5 86 - 6 - 2.9/510=1 HA GLN 81 - H HIS 69 lone 5 86 - 6 - 2.9/510=1 HA HIS 75 - H HIS 269 lone 4 79 - 5 - HA HIS 75 - H HIS 69 lone 4 79 - 5 - HA ARG 78 - H HIS 269 lone 4 97 - 4 - HA ARG 78 - H HIS 69 lone 4 97 - 4 - HA LEU 50 - H HIS 269 lone 3 69 - 4 - 3.0/489=1 HA ALA 55 - H HIS 269 lone 3 97 - 3 - HA LEU 50 - H HIS 69 lone 3 69 - 4 - 3.0/489=1 HA ALA 55 - H HIS 69 lone 3 97 - 3 - HA GLU 91 - H HIS 269 lone 1 93 - 1 - HA GLU 91 - H HIS 69 lone 1 93 - 1 - Peak 487 from n15no.peaks (7.90, 7.58, 122.86 ppm; 3.74 A): 4 out of 8 assignments used, quality = 0.93: * H PHE 70 + H HIS 69 OK 73 97 - 75 - 4.6=52, 4.5/483=8, 4.1/491=7, 3.0/1514=7...(14) H PHE 70 + H HIS 269 OK 60 97 - 62 - 244=9, 3.6/484=9, 4.1/491=8, 3.0/1514=6...(24) H THR 64 + H HIS 269 OK 19 98 - 20 - 244=3, ~2630=2, 1944/3.9=2, 1949/3.9=2...(7) H THR 64 + H HIS 69 OK 19 98 - 19 - 244=3, ~2630=2, 1944/4.0=2, 1949/4.0=2...(7) H GLY 49 - H HIS 269 lone 6 98 - 7 - 864/3.6=1, 855/4.7=1 H GLY 49 - H HIS 69 lone 6 98 - 6 - 864/3.6=1, 855/4.6=1 H LEU 82 - H HIS 269 lone 4 67 - 5 - H LEU 82 - H HIS 69 lone 4 67 - 5 - Peak 488 from n15no.peaks (3.79, 7.58, 122.86 ppm; 3.75 A): 6 out of 14 assignments used, quality = 0.99: * HA THR 68 + H HIS 69 OK 74 74 - 100 - 3.6=100 HA LYS 67 + H HIS 69 OK 57 97 - 59 - 6.8=17, 3.6/1228=12, 5.4/490=7, 6.2/489=6...(17) HA LYS 67 + H HIS 269 OK 56 97 - 58 - 3.6/1228=10, 5.4/490=7, 1985/4.6=6, 1987=5...(23) HA THR 68 + H HIS 269 OK 49 74 - 66 - 3.0/1228=12, 3.2/489=9, 3.0/486=7, 2477=6...(25) HA PHE 70 + H HIS 269 OK 49 88 - 55 - 3.0/491=10, 3.0/487=9, 1514=7, 3.6/645=6...(19) HA PHE 70 + H HIS 69 OK 47 88 - 54 - 6.4=20, 3.0/487=11, 3.0/491=9, 3.6/645=5...(10) HA SER 63 - H HIS 269 OK 13 79 - 16 - 3.6/487=3, 1977/7.5=2, 2383/494=1, 1978/4.6=1 HA SER 63 - H HIS 69 OK 12 79 - 16 - 3.6/487=2, 1977/7.5=2, 2383/494=1, 847/4.6=1 HB3 SER 63 - H HIS 269 lone 8 98 - 9 - 4.4/487=2, 1972/4.6=1 HB3 SER 63 - H HIS 69 lone 8 98 - 8 - 4.4/487=2, 1972/4.6=1 HD2 PRO 46 - H HIS 269 lone 5 96 - 6 - 2064/4.2=3 HD2 PRO 46 - H HIS 69 lone 5 96 - 5 - 2064/4.2=3 HA3 GLY 99 - H HIS 269 lone 0 54 - 1 - HA3 GLY 99 - H HIS 69 lone 0 54 - 1 - Peak 489 from n15no.peaks (1.21, 7.58, 122.86 ppm; 3.92 A): 2 out of 4 assignments used, quality = 0.97: * QG2 THR 68 + H HIS 69 OK 92 98 - 94 - 4.2=84, 857/3.6=17, 51/2.9=15, 2.1/486=12...(19) QG2 THR 68 + H HIS 269 OK 59 98 - 61 - 51/3.0=10, 4.0/1228=10, 2.1/486=9, 857/3.6=8...(21) HB2 LEU 50 - H HIS 269 lone 7 96 - 7 - 857/3.6=2, 787/4.7=2, 850/4.7=1 HB2 LEU 50 - H HIS 69 lone 7 96 - 7 - 857/3.6=2, 787/4.6=2, 850/4.6=1 Peak 490 from n15no.peaks (2.84, 7.58, 122.86 ppm; 3.86 A): 2 out of 4 assignments used, quality = 0.64: HA LEU 66 + H HIS 269 OK 41 76 - 54 - 4.0/494=9, 1653=9, 2178/3.0=8, 3.7/2649=6...(18) * HA LEU 66 + H HIS 69 OK 40 76 - 52 - 4.0/494=9, 1653=9, 2178/2.9=8, 3.7/2649=6...(15) HB2 ASP 36 - H HIS 69 lone 0 69 - 1 - HB2 ASP 36 - H HIS 269 lone 0 69 - 1 - Peak 491 from n15no.peaks (3.12, 7.58, 122.86 ppm; 4.39 A): 4 out of 4 assignments used, quality = 0.89: HB3 PHE 70 + H HIS 269 OK 64 98 - 65 - 1510=11, 4.1/487=9, 3.0/1514=9, 1511/4.6=8...(19) HB3 PHE 70 + H HIS 69 OK 59 98 - 60 - 7.6=20, 1511/4.6=12, 3.0/1514=9, 4.4/645=6...(13) HB3 PHE 60 + H HIS 269 OK 13 69 - 19 - 1742/7.9=3, 1.8/483=3, 1878/494=2, 237/4.6=2...(9) HB3 PHE 60 + H HIS 69 OK 12 69 - 18 - 1742/7.8=3, 1.8/483=3, 1878/494=2, 237/4.6=2...(9) Peak 492 from n15no.peaks (1.88, 7.58, 122.86 ppm; 4.44 A): 5 out of 24 assignments used, quality = 0.96: * HB3 LYS 67 + H HIS 69 OK 55 89 - 61 - 7.7=19, 4.6/1228=12, 5.7/489=10, 6.6/490=7...(13) HB3 LEU 66 + H HIS 269 OK 51 88 - 57 - 3.0/490=18, 3.1/494=15, 3.0/2649=9, 4.2/573=5...(16) HB3 LEU 66 + H HIS 69 OK 49 88 - 55 - 3.0/490=18, 3.1/494=14, 3.0/2649=9, 4.2/573=6...(13) HB3 LYS 67 + H HIS 269 OK 47 89 - 52 - 4.6/1228=11, 6.6/490=7, 5.7/489=7, 7.0/494=6...(17) HB3 ARG 71 + H HIS 269 OK 34 85 - 41 - 3.8/645=7, 7.1/491=5, 2614/3.9=4, 6.1/1514=4...(14) HB3 ARG 71 - H HIS 69 OK 28 85 - 34 - 3.8/645=7, 6.9/487=5, 6.1/1514=5, 7.1/491=5...(10) HB3 HIS 75 - H HIS 269 OK 11 96 - 12 - 1.8/482=2, 54/7.4=1, 2453/7.0=1 HB3 HIS 75 - H HIS 69 OK 11 96 - 11 - 1.8/482=1 HB3 LEU 54 - H HIS 269 poor 8 72 - 12 - 7.4/2248=2, 7.4/2251=2, 3.0/486=1 HB3 LEU 54 - H HIS 69 poor 8 72 - 11 - 7.4/2248=2, 7.4/2251=2 HB2 ARG 78 - H HIS 269 lone 7 94 - 7 - 54/7.4=1 HB2 ARG 78 - H HIS 69 lone 6 94 - 7 - 54/7.6=1 HB3 ARG 94 - H HIS 269 lone 4 89 - 5 - HB3 ARG 94 - H HIS 69 lone 4 89 - 5 - HB3 LYS 76 - H HIS 269 lone 4 81 - 4 - HB3 LYS 76 - H HIS 69 lone 3 81 - 4 - HB3 LYS 77 - H HIS 269 lone 3 62 - 5 - 3.0/2694=2 HB3 LYS 77 - H HIS 69 lone 3 62 - 5 - 3.0/2694=2 HB2 GLU 40 - H HIS 269 lone 2 86 - 3 - HB2 GLU 40 - H HIS 69 lone 2 86 - 3 - HB VAL 102 - H HIS 269 lone 1 95 - 2 - HB VAL 102 - H HIS 69 lone 1 95 - 1 - HB3 GLU 85 - H HIS 269 lone 1 74 - 1 - HB3 GLU 85 - H HIS 69 lone 1 74 - 1 - Peak 494 from n15no.peaks (0.28, 7.58, 122.86 ppm; 4.71 A): 2 out of 2 assignments used, quality = 0.91: QD1 LEU 66 + H HIS 269 OK 71 97 - 73 - 4.0/490=16, 1910=14, 2.1/2649=11, 182/6.0=10...(26) * QD1 LEU 66 + H HIS 69 OK 68 97 - 71 - 4.0/490=16, 1910=15, 2.1/2649=11, 182/5.6=11...(23) Peak 495 from n15no.peaks (6.21, 7.58, 122.86 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.85: HD2 HIS 69 + H HIS 69 OK 66 85 - 78 - 5.6=54, 4.0/483=14, 4.0/482=11, 6.0/487=7...(15) HD2 HIS 69 + H HIS 269 OK 56 85 - 67 - 4.0/483=10, 176=10, 4.8/484=10, 1941/3.9=9...(20) Peak 496 from n15no.peaks (4.45, 8.12, 126.99 ppm; 3.09 A): 2 out of 12 assignments used, quality = 0.80: * HA PHE 41 + H ASP 42 OK 73 99 - 74 - 3.6=65, 3.0/500=10, 3.7/505=6, 6.0/499=4...(7) HA PHE 41 + H ASP 242 OK 25 99 - 25 - 3.0/500=6, 3.7/505=4, 1063/4.7=3, 6.0/499=2...(11) HA PRO 37 - H ASP 42 lone 7 73 - 9 - 404/4.8=2, 1712/4.0=1, 760/6.7=1, 1711/4.0=1 HA PRO 37 - H ASP 242 lone 7 73 - 9 - 404/4.8=2, 1712/3.9=1, 760/6.7=1, 1711/3.9=1 HB3 SER 100 - H ASP 242 lone 3 80 - 4 - HB3 SER 100 - H ASP 42 lone 3 80 - 4 - HA ARG 71 - H ASP 42 lone 3 60 - 5 - 3.0/505=1 HA ARG 71 - H ASP 242 lone 3 60 - 5 - 3.0/505=1 HA SER 72 - H ASP 42 lone 2 98 - 2 - HA SER 72 - H ASP 242 lone 2 98 - 2 - HA SER 88 - H ASP 242 lone 1 73 - 1 - HA SER 88 - H ASP 42 lone 1 73 - 1 - Peak 497 from n15no.peaks (2.60, 8.12, 126.99 ppm; 3.64 A): 4 out of 4 assignments used, quality = 0.95: * HB2 ASP 42 + H ASP 42 OK 85 97 - 87 - 4.0=77, 1.8/499=20, 2434/4.8=7, 6.0/496=6...(10) HB2 ASP 42 + H ASP 242 OK 54 97 - 56 - 1.8/499=13, 1713=12, 1158/3.9=7, 1710/3.0=7...(16) HB3 ASP 36 + H ASP 242 OK 14 99 - 14 - 2500/3.0=3, 2434/4.8=2, 3.0/502=2, 1160/3.9=2...(6) HB3 ASP 36 + H ASP 42 OK 13 99 - 13 - 2500/3.0=3, 2434/4.8=2, 3.0/502=2, 1160/4.0=2...(6) Peak 498 from n15no.peaks (8.13, 8.12, 126.99 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H ASP 42 + H ASP 42 OK 92 92 - 100 Peak 499 from n15no.peaks (2.38, 8.12, 126.99 ppm; 3.79 A): 2 out of 8 assignments used, quality = 0.96: * HB3 ASP 42 + H ASP 42 OK 90 97 - 93 - 4.0=87, 1.8/497=20, 6.0/496=7, 4.8/1561=6...(10) HB3 ASP 42 + H ASP 242 OK 56 97 - 58 - 1837=13, 1.8/497=13, 1158/3.9=8, 1709/3.0=8...(17) HG2 GLN 89 - H ASP 242 lone 1 80 - 1 - HG3 GLN 89 - H ASP 242 lone 1 80 - 1 - HG2 GLN 89 - H ASP 42 lone 1 80 - 1 - HG3 GLN 89 - H ASP 42 lone 1 80 - 1 - HG2 GLN 81 - H ASP 242 lone 1 78 - 1 - HG2 GLN 81 - H ASP 42 lone 1 78 - 1 - Peak 500 from n15no.peaks (3.05, 8.12, 126.99 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.93: * HB3 PHE 41 + H ASP 42 OK 86 99 - 87 - 4.3=69, 3.0/496=20, 2.4/505=14, 930/4.6=13...(16) HB3 PHE 41 + H ASP 242 OK 52 99 - 53 - 2.4/505=8, 930/4.6=7, 3.0/496=7, 122/4.5=7...(18) HB3 TYR 87 - H ASP 242 lone 6 96 - 6 - HB3 TYR 87 - H ASP 42 lone 6 96 - 6 - HB2 TYR 101 - H ASP 242 lone 2 92 - 2 - HB2 TYR 101 - H ASP 42 lone 2 92 - 2 - HE3 LYS 73 - H ASP 242 lone 1 91 - 1 - HE3 LYS 73 - H ASP 42 lone 1 91 - 1 - Peak 501 from n15no.peaks (3.82, 8.12, 126.99 ppm; 4.18 A): 4 out of 14 assignments used, quality = 0.85: HD2 PRO 43 + H ASP 42 OK 60 71 - 85 - 4.8=67, 4.8/499=13, 1.8/1561=12, ~2437=12...(10) HD2 PRO 43 + H ASP 242 OK 29 71 - 41 - 1.8/1561=8, 4.8/499=8, 4.8/497=7, 3.8/502=6...(11) HA3 GLY 48 + H ASP 242 OK 28 96 - 29 - 1.8/1560=15, 3.5/862=4, 5.3/1561=3, 8.5/507=3...(8) * HA3 GLY 48 + H ASP 42 OK 27 96 - 28 - 1.8/1560=14, 3.5/862=4, 5.3/1561=3, 8.5/507=3...(8) HA THR 68 - H ASP 242 lone 9 93 - 10 - 1889/4.8=5, 1894=1 HA THR 68 - H ASP 42 lone 9 93 - 10 - 1889/4.8=6, 1894=1 HA PHE 70 - H ASP 242 lone 8 82 - 9 - 2455/4.5=4, 3.6/505=2 HA PHE 70 - H ASP 42 lone 7 82 - 9 - 2455/4.6=4, 3.6/505=2 HA3 GLY 99 - H ASP 242 lone 6 99 - 5 - 1.8/503=3 HA3 GLY 99 - H ASP 42 lone 5 99 - 5 - 1.8/503=3 HA LYS 67 - H ASP 242 lone 4 60 - 6 - 407/4.8=3 HA LYS 67 - H ASP 42 lone 4 60 - 6 - 407/4.8=3 HA SER 63 - H ASP 242 lone 2 91 - 2 - HA SER 63 - H ASP 42 lone 2 91 - 2 - Peak 502 from n15no.peaks (4.87, 8.12, 126.99 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.99: * HA ASP 42 + H ASP 42 OK 97 97 - 100 - 3.0=100 HA ASP 42 + H ASP 242 OK 67 97 - 69 - 3.0/499=14, 3.0/497=13, 1709/3.9=9, 1710/3.9=9...(16) HA ASP 36 - H ASP 242 OK 25 95 - 26 - 1710/3.9=4, 1709/3.9=4, 2437/4.8=3, 2436/4.8=3...(10) HA ASP 36 - H ASP 42 OK 24 95 - 25 - 1710/4.0=4, 1709/4.0=3, 2437/4.8=3, 2436/4.8=3...(10) HA HIS 51 - H ASP 242 OK 17 91 - 19 - 6.7/507=7, 6.7/1578=4, 8.1/1561=2, ~435=1 HA HIS 51 - H ASP 42 OK 16 91 - 18 - 6.7/507=6, 6.7/1578=4, 8.1/1561=2 Peak 503 from n15no.peaks (3.58, 8.12, 126.99 ppm; 4.49 A): 0 out of 4 assignments used, low quality = 0.37: HA2 GLY 48 - H ASP 242 OK 21 63 - 34 - 121/4.5=10, 1.8/501=6, 3.5/862=4, 8.5/507=4...(11) HA2 GLY 48 - H ASP 42 OK 20 63 - 32 - 121/4.6=9, 1.8/501=6, 3.5/862=4, 8.5/507=4...(10) HA2 GLY 99 - H ASP 242 lone 5 82 - 5 - 121/4.5=2, 1.8/501=1 HA2 GLY 99 - H ASP 42 lone 4 82 - 5 - 121/4.6=2, 1.8/501=1 Peak 504 from n15no.peaks (0.63, 8.12, 126.99 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.59: * QD2 LEU 45 + H ASP 42 OK 36 94 - 39 - 1995/4.0=14, 1996/4.0=9, 6.2/506=8, 2007=7...(6) QD2 LEU 45 + H ASP 242 OK 36 94 - 38 - 1995/3.9=14, 1996/3.9=9, 2007=7, 6.2/506=6...(7) QD1 LEU 79 - H ASP 242 lone 7 99 - 7 - 2597/3.9=2, 2596/3.9=1 QD1 LEU 79 - H ASP 42 lone 7 99 - 7 - 2597/4.0=2, 2596/4.0=1 Peak 505 from n15no.peaks (7.17, 8.12, 126.99 ppm; 4.35 A): 2 out of 6 assignments used, quality = 0.94: * QD PHE 41 + H ASP 42 OK 88 93 - 94 - 4.6=84, 2.4/500=22, 3.7/496=21, 935/4.6=10...(17) QD PHE 41 + H ASP 242 OK 54 93 - 58 - 2.4/500=13, 1615/4.7=9, 3.7/496=7, 935/4.6=6...(19) H ARG 71 - H ASP 42 OK 15 60 - 24 - 2512/4.3=12, 2617/5.9=5, 2660/7.1=3, 935/4.6=2...(6) H ARG 71 - H ASP 242 OK 14 60 - 24 - 2512/4.7=11, 2617/5.9=5, 2660/7.1=3, 935/4.6=2...(6) HD22 ASN 65 - H ASP 42 lone 2 66 - 4 - HD22 ASN 65 - H ASP 242 lone 2 66 - 4 - Peak 506 from n15no.peaks (4.62, 8.12, 126.99 ppm; 4.65 A): 2 out of 6 assignments used, quality = 0.57: HA ASP 44 + H ASP 42 OK 40 91 - 44 - 8.6=16, 1613/4.3=9, 6.2/504=7, 8.3/499=5...(8) HA ASP 44 + H ASP 242 OK 28 91 - 31 - 1613/4.7=7, 6.2/504=7, 2299/8.0=4, 8.3/499=3...(10) HA GLU 85 - H ASP 42 lone 4 82 - 5 - 1613/4.3=2 HA GLU 85 - H ASP 242 lone 4 82 - 5 - 1613/4.7=2 HA TYR 87 - H ASP 242 lone 3 63 - 4 - 1613/4.7=2, 3.0/500=1 HA TYR 87 - H ASP 42 lone 3 63 - 4 - 1613/4.3=2, 3.0/500=1 Peak 507 from n15no.peaks (0.79, 8.12, 126.99 ppm; 4.88 A): 2 out of 2 assignments used, quality = 0.74: QD2 LEU 50 + H ASP 242 OK 50 98 - 51 - 1611/4.7=13, 2.1/1578=13, 321/4.5=11, 2386=10...(13) QD2 LEU 50 + H ASP 42 OK 48 98 - 49 - 1611/4.3=14, 2.1/1578=12, 321/4.6=11, 2386=10...(12) Peak 508 from n15no.peaks (2.23, 7.94, 119.80 ppm; 3.41 A): 2 out of 6 assignments used, quality = 0.83: * HB3 GLN 81 + H GLN 81 OK 75 93 - 81 - 3.9=69, 3.0/513=11, 3.0/512=10, 537/4.6=7...(12) HB3 GLN 81 + H GLN 281 OK 34 93 - 37 - 3.0/512=8, 3.0/513=7, 2216=5, 1472/2.9=3...(12) HB3 PRO 86 - H GLN 281 lone 7 99 - 7 - 590/4.9=5, 537/4.7=1 HB3 PRO 86 - H GLN 81 lone 6 99 - 6 - 590/5.0=4 HB3 PRO 46 - H GLN 281 lone 2 96 - 2 - HB3 PRO 46 - H GLN 81 lone 2 96 - 2 - Peak 509 from n15no.peaks (4.14, 7.94, 119.80 ppm; 3.28 A): 2 out of 20 assignments used, quality = 1.00: * HA GLN 81 + H GLN 81 OK 100 100 - 100 - 2.9=100 HA LYS 80 + H GLN 81 OK 78 90 - 87 - 3.6=78, 3.0/510=12, 3.0/511=6, 3.0/511=6...(14) HA GLN 81 - H GLN 281 OK 38 100 - 39 - 3.0/508=7, 3.9/512=5, 3.9/513=5, 2590/3.9=4...(15) HA LYS 80 - H GLN 281 OK 34 90 - 38 - 3.0/510=9, 2580=6, 2204/4.6=4, 3.0/511=2...(14) HA ARG 78 - H GLN 281 lone 8 82 - 10 - 6.8/510=2, 8.2/2580=1 HA ARG 78 - H GLN 81 lone 8 82 - 10 - 6.8/510=3 HB THR 64 - H GLN 81 lone 7 95 - 7 - 2305=2, 3.0/1893=1 HB THR 64 - H GLN 281 lone 6 95 - 6 - 2305=2, 3.0/1893=1 HA LEU 54 - H GLN 81 lone 6 96 - 6 - 4.3/516=2 HA LEU 54 - H GLN 281 lone 6 96 - 6 - 4.3/516=2 HA GLU 91 - H GLN 281 lone 5 100 - 5 - 2589/3.9=2 HA GLU 91 - H GLN 81 lone 5 100 - 5 - 2589/3.9=2 HA ALA 55 - H GLN 281 lone 4 98 - 4 - HA ALA 55 - H GLN 81 lone 4 98 - 4 - HA GLU 93 - H GLN 281 lone 4 73 - 6 - 2590/3.9=2 HB THR 68 - H GLN 81 lone 4 95 - 4 - HA GLU 93 - H GLN 81 lone 4 73 - 6 - 2590/3.9=2 HB THR 68 - H GLN 281 lone 4 95 - 4 - HA LEU 50 - H GLN 281 lone 2 97 - 2 - HA LEU 50 - H GLN 81 lone 2 97 - 2 - Peak 510 from n15no.peaks (7.59, 7.94, 119.80 ppm; 3.51 A): 2 out of 6 assignments used, quality = 0.83: * H LYS 80 + H GLN 81 OK 66 99 - 67 - 4.6=43, 3.0/509=7, 4.0/511=5, 4.0/511=5...(17) H LYS 80 + H GLN 281 OK 50 99 - 50 - 1287=16, 3.0/2580=6, 2204/3.6=6, 543/6.2=2...(24) H HIS 69 - H GLN 281 lone 7 98 - 7 - H HIS 69 - H GLN 81 lone 6 98 - 6 - QE PHE 70 - H GLN 281 lone 1 62 - 2 - QE PHE 70 - H GLN 81 lone 1 62 - 2 - Peak 511 from n15no.peaks (1.91, 7.95, 119.80 ppm; 3.80 A): 2 out of 24 assignments used, quality = 0.98: * HB3 LYS 80 + H GLN 81 OK 86 100 - 86 - 4.2=76, 4.0/510=12, 3.0/509=8, 2.9/515=6...(11) HB2 LYS 80 + H GLN 81 OK 86 100 - 86 - 4.2=76, 4.0/510=12, 3.0/509=8, 2.9/515=6...(11) HB2 LYS 80 - H GLN 281 OK 34 100 - 34 - 4.0/510=9, 3.0/2580=7, 2579/3.6=3, 2.9/515=3...(11) HB3 LYS 80 - H GLN 281 OK 34 100 - 34 - 4.0/510=9, 3.0/2580=7, 2579/3.6=3, 2.9/515=3...(11) HB2 ARG 78 - H GLN 281 poor 8 76 - 10 - 7.3/510=3, 8.6/2580=1, 540/4.6=1 HB2 ARG 78 - H GLN 81 lone 7 76 - 10 - 7.3/510=4, 2334/7.8=1, 8.6/509=1 HB3 LYS 67 - H GLN 281 lone 5 85 - 6 - 3.0/1985=3 HB3 LYS 67 - H GLN 81 lone 5 85 - 6 - 3.0/1985=3 HB3 GLU 85 - H GLN 81 lone 4 96 - 4 - HB3 LYS 77 - H GLN 81 lone 4 99 - 4 - HB3 LYS 77 - H GLN 281 lone 4 99 - 4 - HB3 GLU 85 - H GLN 281 lone 4 96 - 4 - HB3 LYS 76 - H GLN 281 lone 3 93 - 3 - HB3 LYS 76 - H GLN 81 lone 3 93 - 3 - HG3 PRO 37 - H GLN 81 lone 2 100 - 2 - HG3 PRO 37 - H GLN 281 lone 2 100 - 2 - HB3 LYS 73 - H GLN 81 lone 1 100 - 1 - HB3 LYS 73 - H GLN 281 lone 1 100 - 1 - HB VAL 102 - H GLN 81 lone 1 73 - 2 - HB VAL 102 - H GLN 281 lone 1 73 - 2 - HB3 HIS 75 - H GLN 281 lone 1 71 - 1 - HB3 HIS 75 - H GLN 81 lone 1 71 - 1 - HB2 GLU 40 - H GLN 81 lone 1 88 - 1 - HB2 GLU 40 - H GLN 281 lone 1 88 - 1 - Peak 512 from n15no.peaks (2.56, 7.94, 119.80 ppm; 3.90 A): 2 out of 12 assignments used, quality = 0.89: * HG3 GLN 81 + H GLN 81 OK 75 98 - 76 - 5.0=47, 3.0/508=20, 1.8/513=17, 586/2.9=10...(14) HG3 GLN 81 + H GLN 281 OK 55 98 - 57 - 1.8/513=12, 2210=10, 3.0/508=9, 589/3.9=7...(19) HB2 HIS 69 - H GLN 281 lone 8 100 - 8 - 1948/4.6=2, 4.0/510=1 HB2 HIS 69 - H GLN 81 lone 8 100 - 8 - 1948/4.6=2, 4.0/510=1 HG2 GLU 91 - H GLN 281 lone 4 100 - 4 - 736/3.9=1 HG2 GLU 91 - H GLN 81 lone 3 100 - 3 - 736/3.9=1 HB3 TYR 59 - H GLN 281 lone 3 95 - 3 - HB3 TYR 59 - H GLN 81 lone 3 95 - 3 - HB3 ASP 44 - H GLN 281 lone 2 100 - 2 - HB3 ASP 44 - H GLN 81 lone 2 100 - 2 - HB2 PHE 60 - H GLN 81 lone 1 99 - 1 - HB2 PHE 60 - H GLN 281 lone 1 99 - 1 - Peak 513 from n15no.peaks (2.38, 7.94, 119.80 ppm; 4.03 A): 2 out of 8 assignments used, quality = 0.85: * HG2 GLN 81 + H GLN 81 OK 72 91 - 78 - 5.0=52, 3.0/508=21, 1.8/512=18, 2214/2.9=8...(14) HG2 GLN 81 + H GLN 281 OK 49 91 - 54 - 1.8/512=13, 3.0/508=10, 2213=7, 588/4.9=5...(19) HG2 GLN 89 - H GLN 281 lone 6 93 - 6 - 4.0/2422=1, 2213=1 HG3 GLN 89 - H GLN 281 lone 6 93 - 6 - 4.0/2422=1, 2213=1 HG3 GLN 89 - H GLN 81 lone 6 93 - 6 - 4.0/2422=1, 2213=1 HG2 GLN 89 - H GLN 81 lone 6 93 - 6 - 4.0/2422=1, 2213=1 HB3 ASP 42 - H GLN 81 lone 2 100 - 2 - HB3 ASP 42 - H GLN 281 lone 2 100 - 2 - Peak 514 from n15no.peaks (7.95, 7.94, 119.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLN 81 + H GLN 81 OK 99 99 - 100 Peak 515 from n15no.peaks (1.48, 7.94, 119.80 ppm; 4.38 A): 3 out of 16 assignments used, quality = 0.99: * HG3 LYS 80 + H GLN 81 OK 87 98 - 88 - 4.8=75, 4.6/510=13, 2.9/511=11, 2.9/511=11...(14) HG2 LYS 80 + H GLN 81 OK 83 94 - 88 - 4.8=75, 4.6/510=13, 2.9/511=11, 2.9/511=11...(14) HD2 LYS 80 + H GLN 81 OK 59 100 - 59 - 6.1=37, 5.9/510=9, 3.8/511=9, 3.8/511=9...(8) HG3 LYS 80 - H GLN 281 OK 40 98 - 41 - 4.6/510=10, 3.9/2580=8, 2.9/511=4, 2.9/511=4...(12) HG2 LYS 80 - H GLN 281 OK 38 94 - 41 - 4.6/510=10, 3.9/2580=8, 2.9/511=4, 2.9/511=4...(12) HD2 LYS 80 - H GLN 281 OK 28 100 - 29 - 5.9/510=7, 4.9/2580=6, 543/4.6=3, 3.8/511=3...(7) HG3 LYS 67 - H GLN 281 lone 7 98 - 7 - 4.1/1985=3 HG3 LYS 67 - H GLN 81 lone 6 98 - 6 - 4.1/1985=3 QB ALA 96 - H GLN 281 lone 3 98 - 3 - ~129=2 QB ALA 96 - H GLN 81 lone 3 98 - 3 - ~129=2 HG2 LYS 76 - H GLN 281 lone 3 73 - 4 - 543/4.6=1 HG2 LYS 76 - H GLN 81 lone 3 73 - 4 - 543/4.6=1 QB ALA 92 - H GLN 281 lone 3 80 - 4 - ~50=1 QB ALA 92 - H GLN 81 lone 3 80 - 4 - ~50=1 HG12 ILE 61 - H GLN 281 lone 2 98 - 2 - HG12 ILE 61 - H GLN 81 lone 2 98 - 2 - Peak 516 from n15no.peaks (1.74, 7.94, 119.80 ppm; 4.41 A): 4 out of 8 assignments used, quality = 0.80: HG LEU 82 + H GLN 81 OK 55 97 - 56 - 8.1=16, 532/4.6=12, 1682/5.7=11, ~2528=5...(14) HG LEU 82 + H GLN 281 OK 35 97 - 37 - 532/4.7=9, 2174/6.9=5, 1682/6.4=4, ~2528=3...(15) HG LEU 54 + H GLN 81 OK 18 100 - 17 - 532/4.6=2, 755/2.9=2, 1682/5.7=1, ~1354=1...(7) HG LEU 54 + H GLN 281 OK 17 100 - 17 - 532/4.7=2, 755/2.9=2, ~1354=1, 1682/6.4=1...(8) HG3 ARG 94 - H GLN 281 lone 2 68 - 3 - 3.8/2422=2 HG3 ARG 94 - H GLN 81 lone 2 68 - 3 - 3.8/2422=2 HD3 LYS 77 - H GLN 281 lone 2 70 - 3 - HD3 LYS 77 - H GLN 81 lone 2 70 - 3 - Peak 517 from n15no.peaks (2.97, 7.51, 119.41 ppm; 3.53 A): 4 out of 20 assignments used, quality = 0.93: * HB2 HIS 75 + H HIS 75 OK 77 99 - 78 - 4.0=67, 1.8/519=10, 4.7/1280=9, 202/5.7=4...(8) HB2 HIS 75 + H HIS 275 OK 50 99 - 51 - 4.7/1280=8, 2026=8, 3.0/520=7, 2028/4.6=6...(16) HE3 LYS 76 + H HIS 275 OK 23 99 - 23 - 2678/3.6=3, 3.9/528=3, 7.3/1280=3, 609/4.6=3...(11) HE3 LYS 76 + H HIS 75 OK 20 99 - 21 - 7.3/1280=3, 3.9/528=3, 2678/3.6=3, 3.0/528=3...(9) HE3 LYS 67 - H HIS 275 lone 6 94 - 6 - HE3 LYS 67 - H HIS 75 lone 5 94 - 6 - HE3 LYS 80 - H HIS 275 lone 4 84 - 5 - HE3 LYS 80 - H HIS 75 lone 4 84 - 5 - HB2 TYR 59 - H HIS 275 lone 3 92 - 4 - 4.1/522=1 HB3 HIS 69 - H HIS 275 lone 3 92 - 4 - HB2 TYR 59 - H HIS 75 lone 3 92 - 4 - 4.1/522=1 HB3 HIS 69 - H HIS 75 lone 3 92 - 4 - HG SER 63 - H HIS 275 lone 3 99 - 3 - HG SER 63 - H HIS 75 lone 3 99 - 3 - HD2 ARG 52 - H HIS 275 lone 2 99 - 2 - HD2 ARG 94 - H HIS 275 lone 2 99 - 2 - HD2 ARG 94 - H HIS 75 lone 2 99 - 2 - HD2 ARG 52 - H HIS 75 lone 2 99 - 2 - HD2 ARG 58 - H HIS 275 lone 1 80 - 1 - HD2 ARG 58 - H HIS 75 lone 1 80 - 1 - Peak 518 from n15no.peaks (7.53, 7.51, 119.41 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H HIS 75 + H HIS 75 OK 98 98 - 100 Peak 519 from n15no.peaks (1.88, 7.51, 119.41 ppm; 3.40 A): 6 out of 24 assignments used, quality = 0.93: * HB3 HIS 75 + H HIS 75 OK 68 95 - 72 - 4.0=60, 1.8/517=12, 4.7/1280=8, 214/5.7=3...(8) HB3 HIS 75 + H HIS 275 OK 42 95 - 44 - 1.8/517=8, 4.7/1280=7, 3.0/520=7, 2387=5...(14) HB3 LYS 76 + H HIS 75 OK 27 78 - 34 - 7.1=11, 3.7/1280=11, 3.0/528=3, 4.5/826=2...(8) HB3 LYS 76 + H HIS 275 OK 25 78 - 32 - 3.7/1280=10, 3.0/528=3, 4.5/826=3, 607/4.6=2...(11) HB2 ARG 78 + H HIS 275 OK 14 93 - 16 - 3.0/530=3, 2572/3.0=1, ~2570=1, 4.6/1558=1 HB2 ARG 78 + H HIS 75 OK 14 93 - 15 - 3.0/530=2, 2572/2.9=1, ~2570=1, 4.6/1558=1 HB3 LYS 77 - H HIS 275 poor 9 57 - 15 - 4.0/826=3, 7.0/1280=3, 3.0/2311=1, 8.6/520=1 HB3 LYS 77 - H HIS 75 poor 8 57 - 13 - 7.0/1280=3, 4.0/826=3, 3.0/2311=1, 2572/2.9=1 HB3 ARG 71 - H HIS 275 lone 7 89 - 8 - 2027/3.9=1, 2571/3.0=1 HB3 ARG 71 - H HIS 75 lone 7 89 - 8 - 2027/4.0=1, 2571/2.9=1 HB3 LYS 67 - H HIS 275 lone 5 87 - 6 - 3.0/527=1 HB3 LYS 67 - H HIS 75 lone 5 87 - 6 - 3.0/527=1 HB3 LEU 66 - H HIS 275 lone 4 92 - 5 - 2571/3.0=1 HB3 LEU 66 - H HIS 75 lone 4 92 - 4 - 2571/2.9=1 HB3 GLU 85 - H HIS 275 lone 3 70 - 4 - HB3 GLU 85 - H HIS 75 lone 3 70 - 4 - HB3 ARG 94 - H HIS 275 lone 3 93 - 3 - HB3 ARG 94 - H HIS 75 lone 3 93 - 3 - HB3 LEU 54 - H HIS 275 lone 1 78 - 2 - HB3 LEU 54 - H HIS 75 lone 1 78 - 2 - HB2 GLU 40 - H HIS 275 lone 1 84 - 1 - HB2 GLU 40 - H HIS 75 lone 1 84 - 1 - HB VAL 102 - H HIS 275 lone 1 94 - 1 - HB VAL 102 - H HIS 75 lone 1 94 - 1 - Peak 520 from n15no.peaks (4.09, 7.51, 119.41 ppm; 3.69 A): 2 out of 6 assignments used, quality = 0.94: * HA HIS 75 + H HIS 75 OK 87 87 - 100 - 2.9=100 HA HIS 75 + H HIS 275 OK 50 87 - 57 - 3.6/1280=12, 2024=11, 3.0/517=7, 2025/4.6=6...(20) HA2 GLY 47 - H HIS 275 OK 14 94 - 15 - 1.8/526=3, 7.2/527=2, 1571/4.6=2, 5.2/521=2 HA2 GLY 47 - H HIS 75 OK 13 94 - 14 - 1.8/526=3, 7.2/527=2, 1571/4.6=2, 5.2/521=1 HA ASP 62 - H HIS 275 lone 6 99 - 6 - 5.4/531=3 HA ASP 62 - H HIS 75 lone 6 99 - 6 - 5.4/531=3, 1571/4.6=1 Peak 521 from n15no.peaks (4.39, 7.51, 119.41 ppm; 3.91 A): 1 out of 10 assignments used, quality = 0.99: * HA ASP 74 + H HIS 75 OK 99 99 - 100 - 3.6=100 HA ASP 74 - H HIS 275 OK 43 99 - 44 - 3.0/522=9, 543/4.6=6, 542/4.6=6, 3.0/1830=5...(11) HA PRO 46 - H HIS 275 OK 22 99 - 22 - 3.6/527=5, 3.6/2059=2, 8.4/524=2, 5.2/526=2...(10) HA PRO 46 - H HIS 75 OK 21 99 - 21 - 3.6/527=5, 3.6/2059=2, 8.4/524=2, 5.2/526=2...(10) HA SER 83 - H HIS 275 lone 4 94 - 4 - 3.0/531=2 HA SER 83 - H HIS 75 lone 4 94 - 4 - 3.0/531=2 HA PRO 86 - H HIS 75 lone 2 96 - 2 - HA PRO 86 - H HIS 275 lone 2 96 - 2 - HA GLU 90 - H HIS 275 lone 2 98 - 2 - HA GLU 90 - H HIS 75 lone 2 98 - 2 - Peak 522 from n15no.peaks (8.50, 7.51, 119.41 ppm; 3.91 A): 4 out of 6 assignments used, quality = 0.90: * H ASP 74 + H HIS 75 OK 76 99 - 77 - 4.5=64, 1831/4.4=11, 4.0/1829=9, 7.8/1280=3...(10) H ASP 74 + H HIS 275 OK 48 99 - 49 - 309=9, 3.0/521=6, 327/3.6=6, 1831/4.6=6...(17) H PHE 60 + H HIS 275 OK 11 92 - 11 - 6.4/531=2, 309=2, 1832/4.6=1, 327/3.6=1 H PHE 60 + H HIS 75 OK 10 92 - 11 - 6.4/531=2, 309=2, 1832/4.4=1, 327/3.6=1 H ASN 38 - H HIS 75 lone 3 99 - 3 - H ASN 38 - H HIS 275 lone 3 99 - 3 - Peak 524 from n15no.peaks (2.73, 7.51, 119.41 ppm; 4.01 A): 2 out of 8 assignments used, quality = 0.45: HB2 ASP 44 + H HIS 275 OK 26 96 - 27 - 2153=6, 1827/4.7=5, 1.8/2152=4, 4.0/837=3...(10) HB2 ASP 44 + H HIS 75 OK 26 96 - 27 - 2153=6, 1827/4.5=5, 1.8/2152=4, 4.0/837=3...(10) HB2 ASN 65 - H HIS 275 lone 2 98 - 2 - HB2 ASN 65 - H HIS 75 lone 2 98 - 2 - HG3 GLU 93 - H HIS 75 lone 2 60 - 3 - HG3 GLU 93 - H HIS 275 lone 2 60 - 3 - HB3 HIS 51 - H HIS 275 lone 1 60 - 2 - 8.4/531=1 HB3 HIS 51 - H HIS 75 lone 1 60 - 2 - 8.4/531=1 Reference assignment not found: HB2 ASP 74 - H HIS 75 Peak 526 from n15no.peaks (4.22, 7.51, 119.41 ppm; 4.50 A): 0 out of 20 assignments used, low quality = 0.43: HA3 GLY 47 - H HIS 275 OK 11 63 - 18 - 1.8/520=4, 7.2/527=3, 5.2/521=2, 8.1/531=2...(6) HB3 SER 72 - H HIS 275 OK 11 99 - 11 - 7.3/522=4, 2677/4.7=3, 8.8/521=1 HA3 GLY 47 - H HIS 75 OK 11 63 - 17 - 1.8/520=4, 7.2/527=3, 5.2/521=2, 8.1/531=2...(6) HB2 SER 72 - H HIS 275 OK 11 98 - 11 - 7.3/522=4, 2677/4.7=3, 8.8/521=1 ! HB3 SER 72 - H HIS 75 OK 10 99 - 11 - 7.3/522=6, 406/8.0=2, 7.7/528=1 HB2 SER 72 - H HIS 75 poor 10 98 - 10 - 7.3/522=6, 406/8.0=2, 7.7/528=1 HA ARG 94 - H HIS 275 lone 4 98 - 4 - HA ARG 94 - H HIS 75 lone 4 98 - 4 - HA HIS 69 - H HIS 275 lone 4 70 - 5 - 5.3/527=1 HA HIS 69 - H HIS 75 lone 3 70 - 5 - HA VAL 84 - H HIS 275 lone 3 86 - 3 - 6.0/531=1 HA VAL 84 - H HIS 75 lone 3 86 - 3 - 6.0/531=1 HA ALA 92 - H HIS 275 lone 2 78 - 2 - HA ALA 92 - H HIS 75 lone 2 78 - 2 - HA GLN 89 - H HIS 275 lone 1 95 - 1 - HA ALA 95 - H HIS 275 lone 1 97 - 1 - HA ALA 95 - H HIS 75 lone 1 97 - 1 - HA GLN 89 - H HIS 75 lone 1 95 - 1 - HA CYS 56 - H HIS 275 lone 1 75 - 1 - HA CYS 56 - H HIS 75 lone 1 75 - 1 - Peak 527 from n15no.peaks (3.77, 7.51, 119.41 ppm; 5.08 A): 4 out of 8 assignments used, quality = 0.76: HD2 PRO 46 + H HIS 275 OK 43 97 - 45 - 2058=6, 7.9/524=5, 1.8/2059=5, 3.6/521=4...(17) HD2 PRO 46 + H HIS 75 OK 42 97 - 44 - 2058=6, 7.9/524=5, 1.8/2059=5, 3.6/521=4...(18) HA LYS 67 + H HIS 275 OK 14 80 - 17 - 2619/3.9=3, ~574=3, 4.1/530=2, 261/5.8=2 HA LYS 67 + H HIS 75 OK 14 80 - 17 - 2619/4.0=3, ~574=3, 4.1/530=2, 261/5.7=2 HA PHE 70 - H HIS 275 poor 9 57 - 15 - 261/5.8=6, 2619/3.9=4, 2620/3.9=1 HA PHE 70 - H HIS 75 poor 8 57 - 15 - 261/5.7=6, 2619/4.0=3, 2620/4.0=1 HB3 SER 63 - H HIS 275 lone 7 94 - 7 - 2619/3.9=2 HB3 SER 63 - H HIS 75 lone 7 94 - 7 - 2619/4.0=2 Peak 528 from n15no.peaks (1.68, 7.51, 119.41 ppm; 4.70 A): 5 out of 12 assignments used, quality = 0.96: HG3 LYS 76 + H HIS 75 OK 58 98 - 59 - 7.7=23, 4.8/1280=15, 2681/5.7=6, 169/5.8=6...(15) HG3 LYS 76 + H HIS 275 OK 57 98 - 58 - 4.8/1280=14, 1922/4.6=12, 823/6.4=7, 2681/5.8=6...(20) HD3 LYS 76 + H HIS 75 OK 44 92 - 48 - 8.7=16, 6.1/1280=10, 169/5.8=5, 3.0/517=4...(13) HG3 LYS 73 + H HIS 75 OK 42 96 - 43 - 8.7=16, 5.2/522=12, 2282/6.9=6, 7.8/1829=5...(10) HD3 LYS 76 + H HIS 275 OK 37 92 - 41 - 6.1/1280=9, 608/4.6=5, 3.0/517=4, 3.8/519=4...(14) HG3 LYS 73 - H HIS 275 OK 31 96 - 33 - 5.2/522=8, 1439/6.8=5, 6.6/521=4, 310/4.7=3...(11) HG2 ARG 71 - H HIS 75 OK 10 91 - 12 - 260/5.7=2, ~2571=1, 310/4.5=1, 3.0/519=1...(6) HG2 ARG 71 - H HIS 275 OK 10 91 - 11 - 260/5.8=2, ~2571=1, 3.0/519=1, 8.1/526=1 HD3 LYS 67 - H HIS 275 lone 7 78 - 9 - 5.2/527=2, 2.9/530=2, 3.0/517=1 HD3 LYS 67 - H HIS 75 lone 7 78 - 9 - 5.2/527=2, 2.9/530=2, 3.0/517=1 HB2 LEU 54 - H HIS 275 lone 4 97 - 4 - HB2 LEU 54 - H HIS 75 lone 3 97 - 3 - Peak 530 from n15no.peaks (1.46, 7.51, 119.41 ppm; 4.58 A): 4 out of 20 assignments used, quality = 0.53: HG2 ARG 78 + H HIS 275 OK 18 73 - 25 - ~2570=4, 3.0/519=2, 2200=2, 5.2/1558=2...(10) HB2 LEU 79 + H HIS 275 OK 17 96 - 18 - 2578/6.4=8, 1660/4.6=3, 4.0/1558=3 HG2 ARG 78 + H HIS 75 OK 17 73 - 24 - ~2570=4, 3.0/519=2, 2200=2, 5.2/1558=2...(10) HB2 LEU 79 + H HIS 75 OK 17 96 - 18 - 2578/5.8=8, 1660/4.6=3, 4.0/1558=2 HG3 LYS 67 - H HIS 275 lone 6 87 - 7 - 4.1/527=2 HG3 LYS 67 - H HIS 75 lone 6 87 - 7 - 4.1/527=2 HG2 LYS 80 - H HIS 275 lone 4 94 - 4 - HG2 LYS 80 - H HIS 75 lone 4 94 - 4 - HG3 LYS 80 - H HIS 275 lone 4 87 - 5 - HG3 LYS 80 - H HIS 75 lone 4 87 - 4 - HD2 LYS 80 - H HIS 275 lone 3 78 - 4 - HD2 LYS 80 - H HIS 75 lone 3 78 - 4 - QB ALA 92 - H HIS 275 lone 3 99 - 3 - QB ALA 92 - H HIS 75 lone 3 99 - 3 - QB ALA 96 - H HIS 275 lone 2 87 - 2 - QB ALA 96 - H HIS 75 lone 2 87 - 2 - HB3 ARG 52 - H HIS 275 lone 2 82 - 2 - HB3 ARG 52 - H HIS 75 lone 2 82 - 2 - QB ALA 55 - H HIS 275 lone 1 63 - 2 - QB ALA 55 - H HIS 75 lone 1 63 - 2 - Peak 531 from n15no.peaks (3.97, 7.51, 119.41 ppm; 4.64 A): 0 out of 6 assignments used, low quality = 0.00: HA ILE 61 - H HIS 275 lone 7 97 - 7 - ~2570=1, 6.4/522=1 HA ILE 61 - H HIS 75 lone 7 97 - 7 - ~2570=1, 6.4/522=1 HA2 GLY 49 - H HIS 275 lone 6 96 - 6 - 8.1/526=1 HA2 GLY 49 - H HIS 75 lone 6 96 - 6 - 8.1/526=1 HB3 SER 83 - H HIS 275 lone 2 93 - 3 - HB3 SER 83 - H HIS 75 lone 2 93 - 3 - Peak 532 from n15no.peaks (1.75, 7.88, 119.21 ppm; 3.38 A): 4 out of 6 assignments used, quality = 0.88: HG LEU 82 + H LEU 82 OK 70 99 - 71 - 5.0=32, 1682/3.0=15, 2.1/535=12, 3.0/1684=11...(11) HG LEU 82 + H LEU 282 OK 51 99 - 52 - 1933=10, 2.1/535=8, 1682/3.0=7, 3.0/1684=7...(15) HG LEU 54 + H LEU 82 OK 10 93 - 11 - 1682/3.0=2, 516/4.6=2, 2.1/535=2, 2529/4.3=1 HG LEU 54 + H LEU 282 OK 10 93 - 11 - 1682/3.0=2, 2.1/535=2, 516/4.7=1, 2529/4.8=1 HD3 LYS 73 - H LEU 282 lone 1 80 - 1 - HD3 LYS 73 - H LEU 82 lone 1 80 - 1 - Reference assignment not found: HB3 LEU 82 - H LEU 82 Peak 534 from n15no.peaks (1.61, 7.88, 119.21 ppm; 3.82 A): 2 out of 14 assignments used, quality = 0.95: * HB2 LEU 82 + H LEU 82 OK 88 92 - 96 - 3.9=90, 1.8/1685=16, 3.0/532=16, 1683/4.3=14...(11) HB2 LEU 82 + H LEU 282 OK 56 92 - 62 - 1684=14, 3.0/532=12, 1.8/1685=9, 3.1/535=9...(17) HB3 LEU 79 - H LEU 282 OK 25 98 - 26 - 3.0/2519=8, 1681/3.0=3, 1659=2, 2530/4.8=2...(11) HB3 LEU 79 - H LEU 82 OK 25 98 - 26 - 3.0/2519=8, 1681/3.0=4, 2530/4.3=3, 1659=2...(11) HB2 ARG 52 - H LEU 82 lone 4 99 - 4 - 2530/4.3=1 HB2 ARG 52 - H LEU 282 lone 3 99 - 3 - 2530/4.8=1 HG LEU 50 - H LEU 282 lone 3 65 - 5 - 2.1/1686=2 HG LEU 50 - H LEU 82 lone 3 65 - 5 - 2.1/1686=2 HB2 PRO 46 - H LEU 82 lone 1 82 - 2 - HB2 PRO 46 - H LEU 282 lone 1 82 - 2 - HG2 LYS 67 - H LEU 82 lone 1 68 - 2 - HG2 LYS 67 - H LEU 282 lone 1 68 - 2 - HD2 LYS 76 - H LEU 82 lone 1 80 - 1 - HD2 LYS 76 - H LEU 282 lone 1 80 - 1 - Peak 535 from n15no.peaks (0.90, 7.88, 119.21 ppm; 3.80 A): 2 out of 10 assignments used, quality = 0.95: * QD2 LEU 82 + H LEU 82 OK 87 98 - 89 - 4.3=67, 2.1/532=19, 2527/3.0=19, 1683/3.9=16...(11) QD2 LEU 82 + H LEU 282 OK 60 98 - 62 - 2.1/532=14, 2525=14, 2527/3.0=9, 3.1/1684=8...(16) QD2 LEU 54 - H LEU 282 OK 10 91 - 11 - 2.1/532=3, 1361/3.0=2, 1683/4.0=1, ~1682=1 QD2 LEU 54 - H LEU 82 OK 10 91 - 11 - 2.1/532=3, 1361/3.0=2, 1683/3.9=1, ~1682=1 QG1 VAL 102 - H LEU 282 lone 6 93 - 6 - 113/3.0=1 QG1 VAL 102 - H LEU 82 lone 6 93 - 6 - 113/3.0=1 QG2 VAL 102 - H LEU 282 lone 5 80 - 6 - 1361/3.0=1 QG2 VAL 102 - H LEU 82 lone 5 80 - 6 - 1361/3.0=1 HB2 LEU 45 - H LEU 82 lone 2 75 - 3 - HB2 LEU 45 - H LEU 282 lone 2 75 - 3 - Peak 536 from n15no.peaks (4.28, 7.88, 119.21 ppm; 3.90 A): 2 out of 12 assignments used, quality = 0.98: * HA LEU 82 + H LEU 82 OK 96 96 - 100 - 3.0=100 HA LEU 82 + H LEU 282 OK 49 96 - 51 - 3.7/532=10, 3.0/1684=9, 4.1/535=7, 3.0/1685=7...(15) HA GLU 40 - H LEU 82 OK 10 92 - 11 - 288/3.9=3, 3.0/276=2, 5.4/2317=1 HA GLU 40 - H LEU 282 poor 10 92 - 11 - 288/4.0=3, 3.0/276=2, 5.4/2317=1 HA ALA 39 - H LEU 82 poor 8 70 - 12 - 2317=3, 2.1/1561=2, 1676/3.9=1, 3.6/276=1 HA ALA 39 - H LEU 282 poor 7 70 - 10 - 2317=3, 2.1/1561=2, 3.6/276=1, 1677/4.0=1 HA VAL 102 - H LEU 82 lone 7 98 - 7 - HA VAL 102 - H LEU 282 lone 7 98 - 7 - HA ALA 96 - H LEU 282 lone 4 63 - 6 - ~124=3 HA ALA 96 - H LEU 82 lone 4 63 - 6 - ~124=3 HA PRO 43 - H LEU 82 lone 3 92 - 3 - HA PRO 43 - H LEU 282 lone 3 92 - 3 - Peak 537 from n15no.peaks (2.22, 7.88, 119.21 ppm; 4.46 A): 3 out of 6 assignments used, quality = 0.82: * HB3 GLN 81 + H LEU 82 OK 72 78 - 92 - 4.7=88, 508/4.6=17, 7.5/1684=5, 7.5/1685=5...(9) HB3 GLN 81 + H LEU 282 OK 27 78 - 35 - 508/4.7=7, 736/4.9=5, 3.0/538=4, 5.9/536=4...(11) HB3 PRO 86 + H LEU 282 OK 13 99 - 13 - 590/4.9=11, 508/4.7=2 HB3 PRO 86 - H LEU 82 lone 10 99 - 10 - 590/5.3=7, 508/4.6=1 HB3 PRO 46 - H LEU 282 lone 2 84 - 3 - HB3 PRO 46 - H LEU 82 lone 2 84 - 3 - Peak 538 from n15no.peaks (4.14, 7.88, 119.21 ppm; 3.98 A): 1 out of 20 assignments used, quality = 0.99: * HA GLN 81 + H LEU 82 OK 99 99 - 100 - 3.6=100 HA LYS 80 - H LEU 82 OK 38 89 - 43 - 6.9=19, 6.1/537=7, 509/4.6=5, 5.4/2519=5...(11) HA GLN 81 - H LEU 282 OK 38 99 - 39 - 3.0/537=5, 2590/4.2=5, 5.4/536=4, 586/4.9=4...(15) HA LYS 80 - H LEU 282 OK 26 89 - 30 - 2580/4.7=5, 5.4/2519=5, 6.1/537=2, 2204/7.9=2...(13) HA ARG 78 - H LEU 82 OK 11 82 - 14 - 5.4/2519=5, 6.6/534=1, 670/4.6=1, 2528/4.3=1 HA ARG 78 - H LEU 282 OK 11 82 - 13 - 5.4/2519=5, 6.6/534=1, 670/4.6=1 HB THR 64 - H LEU 82 lone 9 94 - 10 - 2180/3.0=2, 3.0/1497=2, 2305/4.6=1 HB THR 64 - H LEU 282 lone 9 94 - 9 - 2180/3.0=2, 3.0/1497=2, 2305/4.7=1 HA LEU 54 - H LEU 82 lone 8 95 - 8 - 4.3/532=2, 3.9/535=1, 2528/4.3=1, 2424/7.6=1 HA LEU 54 - H LEU 282 lone 8 95 - 8 - 4.3/532=2, 3.9/535=1, 2424/7.8=1, 2528/4.8=1 HA GLU 91 - H LEU 282 lone 6 99 - 7 - 2589/4.2=2 HA GLU 91 - H LEU 82 lone 6 99 - 6 - 2589/4.7=2 HA ALA 55 - H LEU 82 lone 6 97 - 6 - HA ALA 55 - H LEU 282 lone 6 97 - 6 - HA LEU 50 - H LEU 282 lone 5 94 - 5 - 3.9/1686=2 HA LEU 50 - H LEU 82 lone 5 94 - 5 - 3.9/1686=2 HB THR 68 - H LEU 82 lone 5 94 - 5 - HB THR 68 - H LEU 282 lone 5 94 - 5 - HA GLU 93 - H LEU 282 lone 4 68 - 6 - 2590/4.2=2, 586/4.9=1, 2214/4.9=1 HA GLU 93 - H LEU 82 lone 4 68 - 6 - 2590/4.7=2, 586/5.3=1 Peak 540 from n15no.peaks (1.91, 7.59, 119.00 ppm; 3.25 A): 4 out of 24 assignments used, quality = 0.97: * HB3 LYS 80 + H LYS 80 OK 70 99 - 71 - 4.0=53, 4.2/510=8, 3.8/543=6, 1.8/2205=5...(12) HB2 LYS 80 + H LYS 80 OK 70 99 - 71 - 4.0=53, 4.2/510=8, 3.8/543=6, 1.8/2205=5...(12) HB2 LYS 80 + H LYS 280 OK 42 99 - 43 - 3.0/2204=6, 4.2/510=6, 2205=4, 3.8/543=4...(18) HB3 LYS 80 + H LYS 280 OK 42 99 - 43 - 3.0/2204=6, 4.2/510=6, 2205=4, 3.8/543=4...(18) HB2 ARG 78 - H LYS 80 OK 24 74 - 33 - 7.3=9, 4.6/577=6, 3.0/551=5, 3.0/541=3...(11) HB2 ARG 78 - H LYS 280 OK 21 74 - 28 - 4.6/577=6, 3.0/551=5, 5.7/547=3, 3.0/541=3...(11) HB3 LYS 77 - H LYS 280 OK 18 98 - 18 - 3.0/547=6, 7.3/577=2, 3.0/544=2, 8.3/548=1 HB3 LYS 77 - H LYS 80 OK 16 98 - 17 - 3.0/547=5, 7.3/577=2, 3.0/544=2, 8.3/548=1...(6) HB3 LYS 76 - H LYS 280 OK 11 91 - 12 - 6.0/547=3, 3.0/543=2, 3.0/549=2, 2205=1 HB3 LYS 76 - H LYS 80 OK 11 91 - 12 - 6.0/547=2, 3.0/543=2, 3.0/549=2, 2205=1 HB3 LYS 67 - H LYS 80 lone 7 83 - 8 - HB3 LYS 67 - H LYS 280 lone 7 83 - 8 - HG3 PRO 37 - H LYS 280 lone 6 99 - 6 - 1.8/551=2, 2.3/546=1, 2.3/546=1 HG3 PRO 37 - H LYS 80 lone 6 99 - 6 - 1.8/551=2 HB3 GLU 85 - H LYS 80 lone 6 95 - 6 - 1.8/551=3, ~1457=1 HB3 GLU 85 - H LYS 280 lone 6 95 - 6 - 1.8/551=3 HB3 LYS 73 - H LYS 80 lone 4 99 - 4 - 3.0/547=2 HB3 LYS 73 - H LYS 280 lone 4 99 - 4 - 3.0/547=2 HB3 HIS 75 - H LYS 280 lone 2 69 - 3 - HB3 HIS 75 - H LYS 80 lone 2 69 - 3 - HB VAL 102 - H LYS 80 lone 1 71 - 1 - HB2 GLU 40 - H LYS 80 lone 1 87 - 1 - HB VAL 102 - H LYS 280 lone 1 71 - 1 - HB2 GLU 40 - H LYS 280 lone 1 87 - 1 - Peak 541 from n15no.peaks (4.12, 7.59, 119.00 ppm; 3.52 A): 2 out of 20 assignments used, quality = 0.98: * HA LYS 80 + H LYS 80 OK 95 95 - 100 - 3.0=100 HA LYS 80 + H LYS 280 OK 53 95 - 56 - 2204=11, 3.6/510=9, 2580/4.6=4, 6.4/577=4...(24) HA ARG 78 - H LYS 80 OK 42 98 - 43 - 6.8=14, 3.6/577=11, 3.8/551=5, 5.4/547=3...(10) HA ARG 78 - H LYS 280 OK 38 98 - 39 - 3.6/577=10, 3.8/551=4, 5.4/547=4, 5.4/2168=3...(12) HA GLN 81 - H LYS 80 OK 24 58 - 42 - 6.5=16, 2.9/510=14, ~509=2, 6.6/2206=2...(12) HA GLN 81 - H LYS 280 OK 19 58 - 32 - 2.9/510=10, 5.3/2204=4, ~2580=3, 2427/4.6=2...(14) HB THR 68 - H LYS 80 lone 9 90 - 9 - 3.9/851=1, 2170=1 HB THR 68 - H LYS 280 lone 8 90 - 9 - 3.9/851=1, 2170=1 HA HIS 75 - H LYS 280 lone 8 98 - 8 - HA HIS 75 - H LYS 80 lone 8 98 - 8 - HA LEU 54 - H LYS 80 lone 7 88 - 8 - 3.0/552=3, 3.0/549=2 HA LEU 54 - H LYS 280 lone 7 88 - 8 - 3.0/552=3, 3.0/549=2 HB THR 64 - H LYS 80 lone 6 90 - 7 - 2170=1, 3.0/546=1 HB THR 64 - H LYS 280 lone 6 90 - 6 - 2170=1, 3.0/546=1 HA ALA 55 - H LYS 80 lone 4 83 - 5 - 6.1/552=1 HA ALA 55 - H LYS 280 lone 4 83 - 5 - 6.1/552=1 HA GLU 91 - H LYS 80 lone 2 71 - 3 - HA GLU 91 - H LYS 280 lone 2 71 - 3 - HA ASP 62 - H LYS 80 lone 1 74 - 2 - HA ASP 62 - H LYS 280 lone 1 74 - 2 - Peak 543 from n15no.peaks (1.50, 7.59, 119.00 ppm; 3.88 A): 4 out of 8 assignments used, quality = 0.69: HD2 LYS 80 + H LYS 80 OK 44 69 - 64 - 5.9=29, 1.8/2338=8, 3.0/2206=7, ~218=7...(15) HD2 LYS 80 + H LYS 280 OK 28 69 - 41 - 1.8/2338=5, 4.9/2204=5, 6.1/510=5, 3.0/2206=4...(17) HG2 LYS 76 + H LYS 280 OK 12 99 - 12 - 1.8/549=3, 6.8/547=3, 3.0/549=2, 3.0/540=1 HG2 LYS 76 + H LYS 80 OK 12 99 - 12 - 1.8/549=3, 6.8/547=3, 3.0/549=2 HG2 ARG 58 - H LYS 280 poor 9 79 - 12 - 219/3.0=6, 1.8/550=4 HG2 ARG 58 - H LYS 80 poor 9 79 - 11 - 219/3.0=5, 1.8/550=4 HG12 ILE 61 - H LYS 280 lone 2 91 - 2 - HG12 ILE 61 - H LYS 80 lone 2 91 - 2 - Reference assignment not found: HG3 LYS 80 - H LYS 80 Peak 544 from n15no.peaks (1.58, 7.59, 119.00 ppm; 3.81 A): 6 out of 10 assignments used, quality = 0.94: * HB3 LEU 79 + H LYS 80 OK 69 81 - 85 - 4.2=72, 4.0/577=11, 3.0/550=9, 3.1/548=8...(16) HB3 LEU 79 + H LYS 280 OK 55 81 - 68 - 4.0/577=11, 3.0/550=9, 1.8/1660=9, 1658=8...(18) HB2 LEU 82 + H LYS 80 OK 23 94 - 25 - 8.3=10, 6.9/510=4, 254/3.6=3, 534/7.0=2...(8) HG3 LYS 77 + H LYS 280 OK 17 94 - 18 - 4.1/547=7, 8.3/577=2, 579/4.7=2, 3.0/540=2 HG3 LYS 77 + H LYS 80 OK 17 94 - 18 - 4.1/547=6, 579/4.6=3, 773/7.5=2, 3.0/540=1...(6) HB2 LEU 82 + H LYS 280 OK 14 94 - 15 - 6.9/510=3, 254/3.6=3, 579/4.7=1, 1124/4.2=1...(7) HG LEU 50 - H LYS 80 lone 3 99 - 3 - HG LEU 50 - H LYS 280 lone 3 99 - 3 - HB2 ARG 52 - H LYS 280 lone 3 71 - 4 - HB2 ARG 52 - H LYS 80 lone 3 71 - 4 - Peak 546 from n15no.peaks (3.86, 7.59, 119.00 ppm; 4.10 A): 2 out of 14 assignments used, quality = 0.99: * HA LEU 79 + H LYS 80 OK 97 97 - 100 - 3.6=100 HA LEU 79 + H LYS 280 OK 77 97 - 79 - 3.0/577=16, 2168=13, 258/4.8=9, 3.7/550=9...(29) HA THR 64 - H LYS 80 OK 13 97 - 13 - 3.0/2170=2 HD2 PRO 37 - H LYS 280 OK 13 99 - 13 - 2.3/551=2, 635/3.8=1, 635/3.8=1, 3.0/551=1 HD3 PRO 37 - H LYS 280 OK 13 99 - 13 - 2.3/551=2, 635/3.8=1, 635/3.8=1, 3.0/551=1 HA THR 64 - H LYS 280 OK 12 97 - 12 - 3.0/2170=2 HD2 PRO 37 - H LYS 80 OK 12 99 - 12 - 2.3/551=2, 635/4.0=1, 635/4.0=1, 3.0/551=1 HD3 PRO 37 - H LYS 80 OK 12 99 - 12 - 2.3/551=2, 635/4.0=1, 635/4.0=1, 3.0/551=1 HD2 PRO 43 - H LYS 280 lone 6 83 - 7 - HD2 PRO 43 - H LYS 80 lone 6 83 - 7 - HB2 SER 100 - H LYS 80 lone 2 94 - 2 - HB2 SER 100 - H LYS 280 lone 2 94 - 2 - HB3 SER 88 - H LYS 280 lone 1 85 - 2 - HB3 SER 88 - H LYS 80 lone 1 85 - 2 - Peak 547 from n15no.peaks (4.00, 7.59, 119.00 ppm; 4.26 A): 0 out of 8 assignments used, low quality = 0.43: HA LYS 77 - H LYS 280 OK 26 71 - 36 - 2417=8, 6.8/577=5, 7.0/551=2, 4.1/544=2...(15) ! HA LYS 77 - H LYS 80 OK 23 71 - 33 - 2417=7, 6.8/577=6, 7.0/551=3, 5.4/541=2...(13) HA LYS 73 - H LYS 80 lone 7 74 - 10 - 4.2/549=1, 8.9/552=1, 775/7.5=1 HA LYS 73 - H LYS 280 lone 7 74 - 10 - 4.2/549=1, 8.9/552=1 HB3 SER 83 - H LYS 80 lone 6 83 - 7 - 2219/7.0=2, 4.0/1288=2, 7.3/544=1 HB3 SER 83 - H LYS 280 lone 4 83 - 5 - 4.0/1288=2 HA3 GLY 97 - H LYS 80 lone 1 99 - 1 - HA3 GLY 97 - H LYS 280 lone 1 99 - 1 - Peak 548 from n15no.peaks (0.75, 7.59, 119.00 ppm; 4.70 A): 2 out of 4 assignments used, quality = 0.98: * QD2 LEU 79 + H LYS 80 OK 88 96 - 92 - 5.1=77, 2.1/550=16, 4.7/577=14, 3.1/544=13...(21) QD2 LEU 79 + H LYS 280 OK 79 96 - 83 - 2.1/550=15, 257/3.6=14, 4.7/577=13, 529/4.2=13...(23) QD2 LEU 66 - H LYS 80 OK 29 97 - 30 - 2.1/2649=7, 2.1/1910=6, 4.0/1653=4, 532/4.2=2...(10) QD2 LEU 66 - H LYS 280 OK 29 97 - 29 - 2.1/2649=7, 2.1/1910=6, 4.0/1653=4, 532/4.2=2...(10) Peak 549 from n15no.peaks (1.67, 7.59, 119.00 ppm; 4.44 A): 6 out of 12 assignments used, quality = 0.60: HG2 ARG 71 + H LYS 80 OK 17 76 - 22 - 1.8/552=9, 3.0/552=5, 4.9/645=3, 7.2/1514=2 HG2 ARG 71 + H LYS 280 OK 17 76 - 22 - 1.8/552=9, 3.0/552=5, 4.9/645=3, 7.2/1514=2 HG3 LYS 76 + H LYS 280 OK 14 94 - 15 - 1.8/543=5, 6.8/547=4, 3.0/540=1 HG3 LYS 76 + H LYS 80 OK 13 94 - 14 - 1.8/543=4, 6.8/547=4, 3.0/540=1 HB2 LEU 54 + H LYS 80 OK 12 99 - 12 - 1.8/552=6 HB2 LEU 54 + H LYS 280 OK 12 99 - 12 - 1.8/552=6 HD3 LYS 76 - H LYS 280 poor 9 79 - 12 - 3.0/543=4, 7.8/547=3, 3.8/540=1 HD3 LYS 76 - H LYS 80 poor 9 79 - 11 - 3.0/543=4, 7.8/547=3 HG3 LYS 73 - H LYS 280 lone 7 99 - 7 - 4.2/547=3 HG3 LYS 73 - H LYS 80 lone 7 99 - 7 - 4.2/547=3 HD3 LYS 67 - H LYS 80 lone 6 58 - 10 - 7.9/1653=1, 6.2/851=1 HD3 LYS 67 - H LYS 280 lone 6 58 - 10 - 7.9/1653=1, 6.2/851=1 Peak 550 from n15no.peaks (1.36, 7.59, 119.00 ppm; 4.18 A): 4 out of 6 assignments used, quality = 0.94: * HG LEU 79 + H LYS 80 OK 68 98 - 69 - 5.6=41, 2.1/548=12, 3.0/544=11, 2.1/2203=10...(16) HG LEU 79 + H LYS 280 OK 67 98 - 69 - 2.1/548=10, 256/3.6=10, 1108/4.2=9, 1107/4.2=9...(16) HG3 ARG 58 + H LYS 280 OK 24 99 - 24 - ~219=10, 1.8/543=3, 256/3.6=2, 1107/4.2=2...(8) HG3 ARG 58 + H LYS 80 OK 23 99 - 23 - ~219=10, 1.8/543=3, 256/3.6=2, 1107/4.2=2...(8) HG2 ARG 94 - H LYS 280 lone 2 66 - 3 - HG2 ARG 94 - H LYS 80 lone 2 66 - 3 - Peak 551 from n15no.peaks (2.00, 7.59, 119.00 ppm; 3.63 A): 0 out of 22 assignments used, low quality = 0.40: HG3 ARG 78 - H LYS 80 OK 23 66 - 35 - 8.0=9, 5.2/577=7, 3.8/541=3, 7.4/548=2...(13) HG3 ARG 78 - H LYS 280 OK 21 66 - 32 - 5.2/577=7, 3.8/541=3, 582/4.7=2, 6.7/2168=2...(15) HB2 GLU 85 - H LYS 80 poor 10 79 - 13 - 2337/4.6=3, 1457/3.0=2, 2336/7.5=2, 1457/6.8=1 HB2 GLU 85 - H LYS 280 poor 9 79 - 12 - 2337/4.7=3, 1457/3.0=2, 2336/8.0=2, 1457/6.8=1 HG2 PRO 37 - H LYS 280 lone 6 74 - 8 - 2.3/546=1, 2.3/546=1 HG2 PRO 37 - H LYS 80 lone 6 74 - 8 - 2.3/546=1, 2.3/546=1 HB3 PRO 37 - H LYS 280 lone 4 81 - 4 - 3.0/546=1, 3.0/546=1 HB3 PRO 37 - H LYS 80 lone 3 81 - 4 - 3.0/546=1, 3.0/546=1 HG3 PRO 43 - H LYS 280 lone 2 81 - 3 - HG3 PRO 43 - H LYS 80 lone 2 81 - 3 - HB ILE 61 - H LYS 280 lone 2 95 - 2 - HB ILE 61 - H LYS 80 lone 2 95 - 2 - HB3 PRO 43 - H LYS 80 lone 1 71 - 2 - HB3 PRO 43 - H LYS 280 lone 1 71 - 2 - HB3 GLU 40 - H LYS 80 lone 1 97 - 1 - HB3 GLU 40 - H LYS 280 lone 1 97 - 1 - HG3 PRO 46 - H LYS 280 lone 1 86 - 1 - HG3 PRO 46 - H LYS 80 lone 1 86 - 1 - HB3 GLU 91 - H LYS 80 lone 1 61 - 1 - HB3 GLU 90 - H LYS 80 lone 1 83 - 1 - HB3 GLU 91 - H LYS 280 lone 1 61 - 1 - HB3 GLU 90 - H LYS 280 lone 1 83 - 1 - Peak 552 from n15no.peaks (1.83, 7.59, 119.00 ppm; 4.06 A): 0 out of 8 assignments used, low quality = 0.36: HG3 ARG 71 - H LYS 80 OK 16 97 - 16 - 1.8/549=4, 4.9/645=3, 5.2/1288=1, 870/4.6=1...(6) HG3 ARG 71 - H LYS 280 OK 15 97 - 16 - 1.8/549=4, 4.9/645=3, 7.2/1514=1, 5.2/1288=1 HB3 LEU 54 - H LYS 80 OK 10 76 - 13 - 1.8/549=3, 870/4.6=2, 870/4.6=2 HB3 ARG 71 - H LYS 80 poor 10 61 - 16 - 3.0/549=4, 3.8/645=4, 6.1/1514=2, 4.7/1288=1...(6) HB3 ARG 71 - H LYS 280 poor 10 61 - 16 - 3.8/645=4, 3.0/549=4, 6.1/1514=2, 4.7/1288=1 HB3 LEU 54 - H LYS 280 poor 10 76 - 12 - 1.8/549=3, 870/4.9=2, 870/4.9=1 HG2 PRO 86 - H LYS 80 lone 2 79 - 2 - 6.6/551=1 HG2 PRO 86 - H LYS 280 lone 2 79 - 2 - 6.6/551=1 Peak 554 from n15no.peaks (7.75, 7.75, 119.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 84 + H VAL 84 OK 100 100 - 100 Peak 555 from n15no.peaks (0.94, 7.75, 119.03 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.86: * QG2 VAL 84 + H VAL 84 OK 79 98 - 80 - 4.0=75, 4.1/901=11, 6.7/2223=5, 104/7.2=2...(6) QG2 VAL 84 + H VAL 284 OK 35 98 - 36 - 2.1/2228=9, 4.1/901=7, 3.2/556=6, 906/4.6=5...(9) QD1 ILE 61 - H VAL 284 lone 8 99 - 8 - 2161/3.0=3, 2162/3.6=2 QD1 ILE 61 - H VAL 84 lone 7 99 - 7 - 2161/3.0=3, 2162/3.6=2 QD1 LEU 50 - H VAL 284 lone 2 95 - 2 - QD1 LEU 50 - H VAL 84 lone 2 95 - 2 - HG LEU 66 - H VAL 284 lone 1 96 - 1 - HG LEU 66 - H VAL 84 lone 1 96 - 1 - HB2 ARG 58 - H VAL 284 lone 1 88 - 1 - HB2 ARG 58 - H VAL 84 lone 1 88 - 1 - Peak 556 from n15no.peaks (4.25, 7.75, 119.03 ppm; 4.02 A): 1 out of 16 assignments used, quality = 0.99: * HA VAL 84 + H VAL 84 OK 99 99 - 100 - 3.0=100 HA VAL 84 - H VAL 284 OK 42 99 - 43 - 3.6/901=10, 3.0/2228=9, 3.2/555=8, 899/4.6=5...(10) HA GLN 89 - H VAL 84 lone 4 94 - 4 - HA GLN 89 - H VAL 284 lone 4 94 - 4 - HA ALA 95 - H VAL 284 lone 3 90 - 4 - 2491/4.0=1 HA ALA 95 - H VAL 84 lone 3 90 - 3 - 2491/4.0=1 HA ARG 94 - H VAL 284 lone 3 62 - 4 - HA ARG 94 - H VAL 84 lone 2 62 - 4 - HA HIS 69 - H VAL 284 lone 2 100 - 2 - HA HIS 69 - H VAL 84 lone 2 100 - 2 - HA PRO 43 - H VAL 284 lone 2 80 - 2 - 899/4.6=1 HA PRO 43 - H VAL 84 lone 2 80 - 2 - 899/4.7=1 HB2 SER 72 - H VAL 284 lone 1 88 - 1 - HB2 SER 72 - H VAL 84 lone 1 88 - 1 - HB3 SER 72 - H VAL 284 lone 1 70 - 1 - HB3 SER 72 - H VAL 84 lone 1 70 - 1 - Peak 557 from n15no.peaks (4.39, 7.75, 119.03 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.96: * HA SER 83 + H VAL 84 OK 96 96 - 100 - 3.6=100 HA SER 83 - H VAL 284 OK 33 96 - 35 - 2220=10, 3.0/2223=7, 666/4.6=4, 197/4.4=4...(9) HA PRO 86 - H VAL 84 OK 19 98 - 19 - 5.5/901=8, 9.0=8, 8.0/555=3 HA PRO 86 - H VAL 284 poor 10 98 - 10 - 5.5/901=5, 8.0/555=1, 8.1/556=1, 8.8/558=1 HA GLU 90 - H VAL 284 lone 2 99 - 2 - HA GLU 90 - H VAL 84 lone 2 99 - 2 - HA ASP 74 - H VAL 284 lone 1 100 - 1 - HA ASP 74 - H VAL 84 lone 1 100 - 1 - HA PRO 46 - H VAL 284 lone 1 100 - 1 - HA PRO 46 - H VAL 84 lone 1 100 - 1 - Peak 558 from n15no.peaks (2.15, 7.75, 119.03 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.90: * HB VAL 84 + H VAL 84 OK 82 82 - 100 - 3.9=100 HB VAL 84 + H VAL 284 OK 42 82 - 52 - 2228=15, 2.1/555=11, 4.3/901=9, 3.0/556=8...(10) HB3 MET 98 - H VAL 284 lone 5 91 - 5 - 2228=2 HB3 MET 98 - H VAL 84 lone 5 91 - 5 - 2228=2 Peak 559 from n15no.peaks (8.25, 7.75, 119.03 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.76: * H GLU 85 + H VAL 84 OK 61 75 - 82 - 4.7=62, 899/3.0=21, 4.1/555=15, 907/3.9=13...(9) H GLU 85 + H VAL 284 OK 39 75 - 52 - 901=18, 899/3.0=7, 907/4.0=7, 4.3/558=6...(13) H GLU 93 - H VAL 284 lone 5 78 - 7 - 2492/4.0=2, 3.0/2424=1, 1847/4.0=1 H GLU 93 - H VAL 84 lone 5 78 - 6 - 2492/4.0=2, 3.0/2424=1, 1847/3.9=1 Peak 560 from n15no.peaks (3.97, 7.75, 119.03 ppm; 4.37 A): 2 out of 6 assignments used, quality = 0.90: * HB3 SER 83 + H VAL 84 OK 84 93 - 91 - 4.6=87, 665/4.6=16, 6.7/555=8, 7.6/901=6...(7) HB3 SER 83 + H VAL 284 OK 39 93 - 42 - 2223=14, 3.0/2220=8, 665/4.6=6, 197/3.6=6...(10) HA ILE 61 - H VAL 284 lone 6 99 - 6 - 4.2/555=2, 2223=1 HA ILE 61 - H VAL 84 lone 6 99 - 6 - 4.2/555=2, 2223=1 HA2 GLY 49 - H VAL 284 lone 2 99 - 2 - HA2 GLY 49 - H VAL 84 lone 2 99 - 2 - Peak 561 from n15no.peaks (1.73, 7.75, 119.03 ppm; 5.07 A): 4 out of 10 assignments used, quality = 0.69: HG LEU 82 + H VAL 84 OK 45 84 - 53 - 8.4=22, 1682/6.6=11, 667/4.6=11, 8.4/2223=7...(8) HG LEU 82 + H VAL 284 OK 23 84 - 27 - 667/4.6=6, 1682/6.9=5, 1933/7.8=4, 7.0/2220=4...(8) HG LEU 54 + H VAL 84 OK 16 98 - 16 - 6.4/2325=5, 4.3/2424=4, 1682/6.6=1, 667/4.6=1...(6) HG LEU 54 + H VAL 284 OK 16 98 - 16 - 6.4/2325=5, 4.3/2424=5, 667/4.6=1, 1682/6.9=1 HD3 LYS 80 - H VAL 84 lone 6 67 - 9 - 8.1/2424=3, 4.9/1498=2, 727/6.6=2 HD3 LYS 80 - H VAL 284 lone 5 67 - 7 - 8.1/2424=2, 4.9/1498=1, 727/6.9=1 HG3 ARG 94 - H VAL 284 lone 3 88 - 4 - 6.8/2424=1 HG3 ARG 94 - H VAL 84 lone 3 88 - 4 - HD3 LYS 77 - H VAL 84 lone 2 90 - 2 - HD3 LYS 77 - H VAL 284 lone 2 90 - 2 - Peak 562 from n15no.peaks (1.88, 7.98, 118.48 ppm; 3.09 A): 4 out of 26 assignments used, quality = 0.96: * HB3 LYS 67 + H LYS 67 OK 65 94 - 69 - 3.9=49, 2.9/565=9, 2.9/1928=6, 4.6/854=6...(15) HB3 LEU 66 + H LYS 67 OK 59 90 - 66 - 4.2=40, 1.8/567=9, 3.0/1903=7, 4.1/714=7...(13) HB3 LEU 66 + H LYS 267 OK 48 90 - 54 - 1.8/567=8, 4.1/714=7, 3.0/1903=7, 3.1/570=6...(23) HB3 LYS 67 + H LYS 267 OK 43 94 - 46 - 2.9/565=8, 3.0/1984=7, 2.9/1928=5, 4.6/854=5...(20) HB3 ARG 71 - H LYS 267 poor 10 86 - 12 - 6.6/575=2, 1233/3.0=1 HB3 ARG 71 - H LYS 67 poor 10 86 - 11 - 6.6/575=2 HB3 HIS 75 - H LYS 267 lone 7 99 - 7 - 3.0/574=2 HB3 LEU 54 - H LYS 267 lone 7 73 - 10 - 1122/5.0=1, 1115/3.6=1 HB3 LEU 54 - H LYS 67 lone 7 73 - 10 - 1122/5.0=1, 1115/3.6=1 HB3 HIS 75 - H LYS 67 lone 7 99 - 7 - 3.0/574=2 HB3 ARG 94 - H LYS 267 lone 7 91 - 7 - 3.0/2422=4 HB3 ARG 94 - H LYS 67 lone 6 91 - 7 - 3.0/2422=4 HB2 GLU 40 - H LYS 267 lone 4 91 - 4 - 3.0/576=1 HB2 GLU 40 - H LYS 67 lone 3 91 - 4 - 3.0/576=1 HB3 LYS 76 - H LYS 267 lone 3 86 - 4 - HB3 LYS 76 - H LYS 67 lone 3 86 - 3 - HB2 ARG 78 - H LYS 267 lone 3 97 - 3 - HB2 ARG 78 - H LYS 67 lone 3 97 - 3 - HB VAL 102 - H LYS 267 lone 2 98 - 2 - HB VAL 102 - H LYS 67 lone 2 98 - 2 - HB3 LYS 77 - H LYS 267 lone 1 67 - 1 - HB3 LYS 77 - H LYS 67 lone 1 67 - 1 - HB3 LYS 73 - H LYS 267 lone 0 59 - 1 - HB3 LYS 73 - H LYS 67 lone 0 59 - 1 - HB3 GLU 85 - H LYS 267 lone 0 80 - 1 - HB3 GLU 85 - H LYS 67 lone 0 80 - 1 - Peak 563 from n15no.peaks (3.79, 7.98, 118.48 ppm; 3.39 A): 3 out of 14 assignments used, quality = 1.00: * HA LYS 67 + H LYS 67 OK 100 100 - 100 - 3.0=100 HA LYS 67 + H LYS 267 OK 63 100 - 64 - 1984=13, 3.6/854=8, 4.1/565=7, 4.1/1928=5...(29) HA THR 68 + H LYS 67 OK 48 92 - 52 - 5.8=20, 3.0/854=12, 857/6.5=4, 3.6/573=4...(17) HA THR 68 - H LYS 267 OK 42 92 - 46 - 3.0/854=9, 4.8/1984=5, 1894/4.6=4, 3.6/573=3...(25) HA SER 63 - H LYS 267 OK 38 95 - 40 - 1977=9, 2383/5.0=5, 1966/4.2=5, 2708/5.0=4...(13) HA SER 63 - H LYS 67 OK 37 95 - 39 - 1977=8, 2383/5.0=5, 1966/4.2=4, 2708/5.0=4...(13) HA PHE 70 - H LYS 267 OK 27 99 - 27 - 3.7/575=7, ~2189=3, ~1985=3, 5.6/573=2...(8) HA PHE 70 - H LYS 67 OK 26 99 - 26 - 3.7/575=7, ~2189=3, ~1985=3, 5.6/573=2...(7) HB3 SER 63 - H LYS 267 OK 17 96 - 18 - 3.0/1977=8, 7.3/572=2, 6.4/574=1 HB3 SER 63 - H LYS 67 OK 17 96 - 18 - 3.0/1977=7, 7.3/572=2, 6.4/574=1 HD2 PRO 46 - H LYS 267 lone 5 91 - 5 - HD2 PRO 46 - H LYS 67 lone 5 91 - 5 - HA3 GLY 99 - H LYS 67 lone 1 77 - 1 - HA3 GLY 99 - H LYS 267 lone 1 77 - 1 - Peak 564 from n15no.peaks (7.25, 7.98, 118.48 ppm; 3.60 A): 2 out of 4 assignments used, quality = 0.94: * H LEU 66 + H LYS 67 OK 75 100 - 76 - 4.6=48, 4.1/567=8, 722/5.0=7, 4.8/1903=6...(20) H LEU 66 + H LYS 267 OK 75 100 - 76 - 714=22, 720/3.6=10, 3.0/1654=7, 713/4.2=7...(28) H ARG 58 - H LYS 267 OK 17 92 - 18 - 1327=4, 1652/3.6=2, 1649/5.0=2, 1650/4.2=1...(7) H ARG 58 - H LYS 67 OK 15 92 - 17 - 1327=4, 1652/3.6=2, 1649/5.0=2, 1900/4.9=2...(6) Peak 565 from n15no.peaks (1.64, 7.98, 118.48 ppm; 3.57 A): 2 out of 6 assignments used, quality = 0.89: * HG2 LYS 67 + H LYS 67 OK 71 99 - 71 - 5.0=36, 1.8/1928=10, 1235/3.0=10, 1237/3.9=7...(20) HG2 LYS 67 + H LYS 267 OK 63 99 - 64 - 1927=11, 1.8/1928=9, 4.1/1984=7, 1235/3.0=7...(25) HD2 LYS 76 - H LYS 267 lone 7 97 - 8 - 1.8/1980=1, 1235/3.0=1 HD2 LYS 76 - H LYS 67 lone 7 97 - 7 - 1235/3.0=1, 1.8/1980=1 HB2 PRO 46 - H LYS 267 lone 4 96 - 4 - HB2 PRO 46 - H LYS 67 lone 4 96 - 4 - Peak 566 from n15no.peaks (7.98, 7.98, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H LYS 67 + H LYS 67 OK 99 99 - 100 Peak 567 from n15no.peaks (1.01, 7.98, 118.48 ppm; 4.12 A): 2 out of 4 assignments used, quality = 0.98: * HB2 LEU 66 + H LYS 67 OK 92 94 - 98 - 4.2=94, 3.0/1903=13, 4.1/714=13, 3.1/570=12...(25) HB2 LEU 66 + H LYS 267 OK 76 94 - 81 - 4.1/714=12, 3.0/1903=12, 3.1/1525=11, 3.1/570=11...(31) QG2 ILE 61 - H LYS 267 OK 19 80 - 24 - 945/3.6=3, 3.1/1540=3, 5.9/574=3, 8.2/1977=3...(9) QG2 ILE 61 - H LYS 67 OK 18 80 - 23 - 945/3.6=3, 3.1/1540=3, 5.9/574=3, 8.2/1977=3...(9) Peak 568 from n15no.peaks (1.46, 7.98, 118.48 ppm; 4.14 A): 2 out of 20 assignments used, quality = 0.92: * HG3 LYS 67 + H LYS 67 OK 77 90 - 86 - 5.0=56, 1.8/565=20, 162/3.0=13, ~1235=9...(19) HG3 LYS 67 + H LYS 267 OK 65 90 - 73 - 1.8/565=18, 1928=13, 4.1/1984=10, 162/3.0=9...(26) HG2 LYS 80 - H LYS 67 OK 11 96 - 12 - 3.9/574=2, 162/3.0=1 HG2 LYS 80 - H LYS 267 OK 11 96 - 12 - 3.9/574=2, 162/3.0=1 HG3 LYS 80 - H LYS 67 OK 10 90 - 12 - 3.9/574=2, 162/3.0=1 QB ALA 96 - H LYS 267 OK 10 90 - 12 - 2.1/576=5, 7.3/2422=1, 5.2/571=1 HG3 LYS 80 - H LYS 267 OK 10 90 - 11 - 3.9/574=2, 162/3.0=1 QB ALA 96 - H LYS 67 OK 10 90 - 11 - 2.1/576=5, 7.3/2422=1, 5.2/571=1 HB2 LEU 79 - H LYS 267 lone 10 97 - 10 - 3.1/570=2, 532/5.0=1, 5.8/574=1, 4.2/573=1 HB2 LEU 79 - H LYS 67 lone 9 97 - 9 - 3.1/570=2, 5.8/574=1, 532/5.0=1, 4.2/573=1 HD2 LYS 80 - H LYS 267 lone 6 80 - 7 - 4.9/574=1 HD2 LYS 80 - H LYS 67 lone 6 80 - 7 - 4.9/574=1 QB ALA 55 - H LYS 267 lone 4 65 - 6 - 2.9/801=1 QB ALA 55 - H LYS 67 lone 4 65 - 6 - 2.9/801=1 QB ALA 92 - H LYS 267 lone 4 100 - 4 - 7.5/2422=1 QB ALA 92 - H LYS 67 lone 4 100 - 4 - 7.5/2422=1 HG2 ARG 78 - H LYS 267 lone 3 75 - 4 - HG2 ARG 78 - H LYS 67 lone 3 75 - 4 - HB3 ARG 52 - H LYS 67 lone 2 84 - 3 - HB3 ARG 52 - H LYS 267 lone 2 84 - 3 - Peak 569 from n15no.peaks (2.90, 7.98, 118.48 ppm; 4.55 A): 4 out of 8 assignments used, quality = 0.74: * HB3 ASN 65 + H LYS 67 OK 45 84 - 54 - 7.7=21, 4.4/714=14, 3.9/572=9, 6.6/1525=7...(9) HB3 ASN 65 + H LYS 267 OK 42 84 - 50 - 4.4/714=14, 3.9/572=8, 717/4.6=6, 6.6/1525=6...(12) HB2 ASN 38 + H LYS 267 OK 10 98 - 11 - 1802/4.6=4, 6.1/576=2, 1802/714=1, 1137/6.9=1 HB2 ASN 38 + H LYS 67 OK 10 98 - 11 - 1802/4.6=4, 6.1/576=2, 1137/6.9=1, 1802/714=1 HB3 TYR 101 - H LYS 267 lone 8 99 - 8 - 1802/4.6=3, 1137/6.9=2 HB3 TYR 101 - H LYS 67 lone 8 99 - 8 - 1802/4.6=3, 1137/6.9=2 HB3 ASP 74 - H LYS 267 lone 5 100 - 5 - 6.0/574=2 HB3 ASP 74 - H LYS 67 lone 5 100 - 5 - 6.0/574=2 Peak 570 from n15no.peaks (0.75, 7.98, 118.48 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.98: * QD2 LEU 66 + H LYS 67 OK 90 97 - 92 - 5.0=70, 2.1/1903=17, 2.1/1525=16, 3.1/567=15...(26) QD2 LEU 66 + H LYS 267 OK 83 97 - 85 - 2.1/1903=16, 2.1/1525=15, 3.1/567=12, 4.7/714=12...(30) QD2 LEU 79 - H LYS 267 OK 14 97 - 15 - 946/3.6=1, 1171/4.2=1, 5.9/574=1, 3.1/568=1...(7) QD2 LEU 79 - H LYS 67 OK 14 97 - 14 - 946/3.6=1, 5.9/574=1, 1171/4.2=1, 3.1/568=1...(8) Peak 571 from n15no.peaks (8.14, 7.98, 118.48 ppm; 3.57 A): 4 out of 16 assignments used, quality = 0.89: * H THR 68 + H LYS 67 OK 67 94 - 71 - 4.6=47, 847/3.0=7, 5.5/565=5, 848/3.9=5...(18) H THR 68 + H LYS 267 OK 56 94 - 60 - 854=16, 3.6/1984=9, 1983/3.0=6, 5.5/565=5...(24) H ALA 95 + H LYS 267 OK 12 100 - 12 - 3.6/2422=4, 60/4.6=2, 6.5/576=1, 1983/3.0=1 H ALA 95 + H LYS 67 OK 12 100 - 12 - 3.6/2422=4, 60/5.0=2, 6.5/576=1, 1983/3.0=1 H GLY 97 - H LYS 267 lone 3 67 - 4 - 3.6/576=3 H GLY 97 - H LYS 67 lone 3 67 - 4 - 3.6/576=3 H ASP 42 - H LYS 67 lone 3 82 - 3 - H ASP 42 - H LYS 267 lone 3 82 - 3 - H MET 98 - H LYS 267 lone 2 92 - 2 - 6.9/576=1 H MET 98 - H LYS 67 lone 2 92 - 2 - 6.9/576=1 H GLY 48 - H LYS 67 lone 2 82 - 2 - H GLY 48 - H LYS 267 lone 2 82 - 2 - H SER 100 - H LYS 267 lone 1 99 - 1 - H SER 100 - H LYS 67 lone 1 99 - 1 - H TYR 87 - H LYS 267 lone 1 99 - 1 - H TYR 87 - H LYS 67 lone 1 99 - 1 - Peak 572 from n15no.peaks (8.79, 7.98, 118.48 ppm; 4.65 A): 4 out of 6 assignments used, quality = 0.89: H ASN 65 + H LYS 67 OK 59 92 - 64 - 7.5=24, 4.6/714=14, 3.9/569=9, 425/4.2=6...(13) H ASN 65 + H LYS 267 OK 56 92 - 61 - 4.6/714=14, 419/4.6=10, 3.9/569=9, 425/4.2=6...(16) H ILE 61 + H LYS 267 OK 23 97 - 23 - 453/4.2=4, 6.1/574=4, 462/5.6=3, 4.6/1540=3...(8) H ILE 61 + H LYS 67 OK 22 97 - 23 - 453/4.2=4, 6.1/574=4, 462/4.9=3, 4.0/567=3...(9) H HIS 51 - H LYS 67 lone 10 99 - 10 - 436/4.9=3, 715/4.6=1 H HIS 51 - H LYS 267 lone 9 99 - 9 - 436/5.6=3, 715/4.6=1 Peak 573 from n15no.peaks (7.57, 7.98, 118.48 ppm; 4.66 A): 4 out of 6 assignments used, quality = 0.99: H HIS 69 + H LYS 67 OK 71 94 - 76 - 7.5=24, 490/3.6=17, 4.6/854=15, 494/5.0=11...(20) H HIS 69 + H LYS 267 OK 66 94 - 71 - 490/3.6=18, 4.6/854=12, 1228/4.6=11, 494/5.0=11...(21) QE PHE 70 + H LYS 267 OK 64 99 - 65 - 2.2/575=19, 141/5.0=13, ~1979=12, 140/5.0=12...(16) * QE PHE 70 + H LYS 67 OK 64 99 - 64 - 2.2/575=18, 141/5.0=13, 140/5.0=12, ~1979=12...(15) H LYS 80 - H LYS 67 OK 16 62 - 25 - 3.0/574=3, 1653/3.6=3, 2649/4.9=2, 548/5.0=2...(10) H LYS 80 - H LYS 267 OK 15 62 - 24 - 3.0/574=3, 1653/3.6=3, 548/5.0=2, 1910/5.0=2...(10) Peak 574 from n15no.peaks (4.10, 7.98, 118.48 ppm; 4.59 A): 4 out of 10 assignments used, quality = 0.56: HA ASP 62 + H LYS 267 OK 24 98 - 24 - 5.4/1977=9, 2638/4.2=4, 724/4.6=3, 6.1/572=2...(7) HA ASP 62 + H LYS 67 OK 23 98 - 23 - 5.4/1977=9, 2638/4.2=4, 724/4.6=3, 2637/4.9=2...(7) HA HIS 75 + H LYS 267 OK 14 96 - 14 - 2571/4.2=2, ~2619=2, ~527=2, ~1229=1...(6) HA HIS 75 + H LYS 67 OK 14 96 - 14 - 2571/4.2=2, ~2619=2, ~527=2, ~1229=1...(6) HA LYS 80 - H LYS 67 poor 9 61 - 14 - 3.0/573=2, 3.9/568=1, 5.9/570=1, 3.9/568=1 HA LYS 80 - H LYS 267 poor 9 61 - 14 - 3.0/573=2, 3.9/568=1, 5.9/570=1, 3.9/568=1 HA ARG 78 - H LYS 267 lone 4 71 - 6 - 6.6/570=1 HA ARG 78 - H LYS 67 lone 4 71 - 6 - 6.6/570=1 HA2 GLY 47 - H LYS 267 lone 3 87 - 4 - HA2 GLY 47 - H LYS 67 lone 3 87 - 4 - Peak 575 from n15no.peaks (6.51, 7.98, 118.48 ppm; 4.64 A): 2 out of 2 assignments used, quality = 0.77: QD PHE 70 + H LYS 267 OK 53 91 - 58 - 166/4.6=13, 256/5.0=10, ~2189=8, 2.2/573=8...(17) * QD PHE 70 + H LYS 67 OK 52 91 - 57 - 166/4.6=13, 256/5.0=10, 172/4.9=9, ~2189=8...(16) Peak 576 from n15no.peaks (4.31, 7.98, 118.48 ppm; 4.88 A): 6 out of 10 assignments used, quality = 0.66: HA ALA 96 + H LYS 267 OK 21 99 - 21 - 723/4.6=6, 853/4.6=3, 2.1/568=2, 723/714=2...(8) HA ALA 96 + H LYS 67 OK 21 99 - 21 - 723/4.6=6, 853/4.6=3, 2.1/568=2, 723/714=2...(8) HA GLU 40 + H LYS 267 OK 14 86 - 17 - 287/4.2=8, 723/4.6=3, 418/7.9=1 HA GLU 40 + H LYS 67 OK 14 86 - 17 - 287/4.2=8, 723/4.6=3, 418/7.5=1 HA ALA 39 + H LYS 267 OK 14 99 - 14 - 723/4.6=4, 853/4.6=3, 418/7.9=2, 6.1/569=1 HA ALA 39 + H LYS 67 OK 14 99 - 14 - 723/4.6=4, 418/7.5=3, 853/4.6=2, 6.1/569=1 HA LEU 82 - H LYS 267 lone 7 77 - 9 - 5.4/2427=1, 723/4.6=1 HA LEU 82 - H LYS 67 lone 7 77 - 9 - 5.4/2427=1, 723/4.6=1 HA VAL 102 - H LYS 267 lone 3 67 - 4 - 6.1/569=1 HA VAL 102 - H LYS 67 lone 3 67 - 4 - 6.1/569=1 Reference assignment not found: HA ASN 65 - H LYS 67 Peak 577 from n15no.peaks (7.59, 7.84, 118.34 ppm; 3.57 A): 2 out of 6 assignments used, quality = 0.91: * H LYS 80 + H LEU 79 OK 71 99 - 72 - 4.6=46, 544/4.0=6, 5.1/586=6, 5.1/587=6...(19) H LYS 80 + H LEU 279 OK 68 99 - 68 - 1288=17, 546/3.0=7, 3.6/583=7, 5.1/586=6...(25) H HIS 69 - H LEU 279 lone 4 98 - 4 - H HIS 69 - H LEU 79 lone 4 98 - 4 - QE PHE 70 - H LEU 79 lone 2 63 - 3 - QE PHE 70 - H LEU 279 lone 1 63 - 2 - Peak 578 from n15no.peaks (1.40, 7.84, 118.34 ppm; 3.46 A): 4 out of 8 assignments used, quality = 0.46: * HG2 LYS 77 + H LEU 79 OK 22 78 - 28 - 8.3=7, 5.0/1558=6, 1.8/579=5, 6.9/589=3...(9) HG2 LYS 77 + H LEU 279 OK 15 78 - 19 - 5.0/1558=5, 1.8/579=3, 6.9/589=3, 3.0/581=2...(7) QB ALA 39 + H LEU 279 OK 10 81 - 13 - 2304/6.2=3, 3.6/1292=3, 2302/6.2=2, 2401/3.0=1 QB ALA 39 + H LEU 79 OK 10 81 - 13 - 2304/6.2=3, 3.6/1292=3, 2302/6.2=2, 2401/3.0=1 QB ALA 57 - H LEU 279 lone 3 100 - 3 - QB ALA 57 - H LEU 79 lone 3 100 - 3 - QB ALA 55 - H LEU 79 lone 2 65 - 4 - QB ALA 55 - H LEU 279 lone 2 65 - 4 - Peak 579 from n15no.peaks (1.58, 7.84, 118.34 ppm; 3.54 A): 3 out of 10 assignments used, quality = 0.93: * HB3 LEU 79 + H LEU 79 OK 71 83 - 86 - 4.0=69, 3.1/586=10, 3.1/587=10, 3.0/585=10...(14) HB3 LEU 79 + H LEU 279 OK 62 83 - 75 - 3.0/585=10, 3.1/586=10, 3.1/587=9, 4.2/577=8...(27) HG3 LYS 77 + H LEU 79 OK 35 96 - 36 - 1.8/578=12, 8.3=8, 5.0/1558=6, 2692/6.8=4...(9) HG3 LYS 77 - H LEU 279 OK 24 96 - 25 - 1.8/578=8, 5.0/1558=5, 6.9/589=3, 2692/6.9=2...(9) HB2 LEU 82 - H LEU 279 OK 18 96 - 19 - ~2174=4, ~1679=4, 254/3.0=3, ~2175=3...(7) HB2 LEU 82 - H LEU 79 OK 18 96 - 19 - ~2174=4, ~1679=4, 254/3.0=3, ~2175=3...(6) HG LEU 50 - H LEU 279 lone 4 100 - 4 - ~1680=1 HG LEU 50 - H LEU 79 lone 4 100 - 4 - ~1680=1 HB2 ARG 52 - H LEU 279 lone 3 73 - 4 - HB2 ARG 52 - H LEU 79 lone 3 73 - 4 - Peak 581 from n15no.peaks (1.91, 7.84, 118.34 ppm; 3.75 A): 5 out of 24 assignments used, quality = 0.96: * HB2 ARG 78 + H LEU 79 OK 61 87 - 70 - 4.6=53, 3.9/1558=10, 3.0/582=7, 7.3/577=3...(12) HB2 LYS 80 + H LEU 79 OK 47 99 - 47 - 6.7=17, 4.0/577=11, 3.0/584=4, 7.3/586=3...(14) HB3 LYS 80 + H LEU 79 OK 47 99 - 47 - 6.7=17, 4.0/577=11, 3.0/584=4, 7.3/586=3...(14) HB3 LYS 77 + H LEU 79 OK 45 100 - 45 - 7.3=14, 3.0/578=10, 4.2/1558=9, 5.8/589=5...(13) HB2 ARG 78 + H LEU 279 OK 39 87 - 45 - 3.9/1558=8, 3.0/582=5, 2334=4, 3.0/584=4...(20) HB3 LYS 80 - H LEU 279 OK 36 99 - 37 - 4.0/577=10, 3.0/584=4, 7.3/586=3, 6.3/583=3...(13) HB2 LYS 80 - H LEU 279 OK 36 99 - 37 - 4.0/577=10, 3.0/584=4, 7.3/586=3, 6.3/583=3...(13) HB3 LYS 77 - H LEU 279 OK 34 100 - 34 - 4.2/1558=7, 3.0/578=7, 5.8/589=5, 3.0/579=3...(12) HB3 LYS 76 - H LEU 279 OK 21 98 - 21 - 3.0/589=11, 8.0/1558=2, 7.7/578=1, 766/4.6=1 HB3 LYS 76 - H LEU 79 OK 20 98 - 21 - 3.0/589=10, 8.0/1558=2, 7.7/578=2, 2263/7.2=1 HB3 GLU 85 - H LEU 79 OK 16 99 - 16 - 1.8/2337=6, 4.0/1292=3, 2334=1, 2193/4.6=1...(6) HB3 GLU 85 - H LEU 279 OK 16 99 - 16 - 1.8/2337=6, 4.0/1292=3, 2334=1, 2193/4.6=1...(6) HB3 HIS 75 - H LEU 279 poor 9 83 - 11 - 6.5/589=4, 4.0/1558=2, 3.0/584=1, 2387/4.6=1 HB3 HIS 75 - H LEU 79 poor 9 83 - 11 - 6.5/589=4, 4.0/1558=2, 3.0/584=1, 2387/4.6=1 HB VAL 102 - H LEU 279 lone 8 85 - 10 - 2497=3, 2.1/2495=3, 3.0/2222=2, ~2175=1 HB VAL 102 - H LEU 79 lone 8 85 - 10 - 2497=3, 2.1/2495=2, 3.0/2222=2, ~2175=1 HB2 GLU 40 - H LEU 279 lone 7 96 - 7 - 4.0/1292=3, 5.8/578=2 HB2 GLU 40 - H LEU 79 lone 7 96 - 7 - 4.0/1292=3, 5.8/578=2 HG3 PRO 37 - H LEU 279 lone 6 99 - 7 - 1.8/582=1, 2.3/583=1, 2.3/583=1 HG3 PRO 37 - H LEU 79 lone 6 99 - 6 - 1.8/582=1, 2.3/583=1, 2.3/583=1 HB3 LYS 73 - H LEU 279 lone 4 100 - 4 - HB3 LYS 73 - H LEU 79 lone 3 100 - 3 - HB3 LYS 67 - H LEU 279 lone 3 93 - 3 - HB3 LYS 67 - H LEU 79 lone 3 93 - 3 - Peak 582 from n15no.peaks (2.02, 7.84, 118.34 ppm; 3.93 A): 8 out of 20 assignments used, quality = 0.95: * HG3 ARG 78 + H LEU 79 OK 65 96 - 67 - 5.2=44, 3.0/1519=8, 5.1/1558=7, 2523/3.6=5...(15) HG3 ARG 78 + H LEU 279 OK 47 96 - 49 - 5.1/1558=6, 3.0/1519=5, 2044/4.6=5, 1297/6.2=4...(21) HB2 GLU 85 + H LEU 79 OK 33 99 - 33 - 2337=8, 2336/4.6=7, 1457/3.6=6, 1463/6.2=4...(10) HB2 GLU 85 + H LEU 279 OK 33 99 - 33 - 2337=8, 2336/4.6=7, 1457/3.6=6, 1463/6.2=4...(10) HG3 PRO 43 + H LEU 79 OK 12 100 - 12 - 2.3/589=2, 762/589=2, 762/1963=2, 2.3/583=2 HG3 PRO 43 + H LEU 279 OK 12 100 - 12 - 2.3/589=2, 762/589=2, 762/1963=2, 2.3/583=2 HG2 PRO 37 + H LEU 279 OK 11 99 - 11 - 2.3/583=1, 2.3/583=1, 551/4.7=1 HG2 PRO 37 + H LEU 79 OK 11 99 - 11 - 2.3/583=1, 2.3/583=1 HB3 PRO 43 - H LEU 79 lone 7 98 - 7 - 3.0/589=2, 3.0/583=1 HB3 PRO 43 - H LEU 279 lone 7 98 - 7 - 3.0/589=2, 3.0/583=1 HB3 GLU 40 - H LEU 279 lone 5 73 - 7 - 4.0/1292=3, 5.8/578=2 HB3 GLU 40 - H LEU 79 lone 5 73 - 7 - 4.0/1292=3, 5.8/578=2 HG3 PRO 46 - H LEU 79 lone 4 96 - 4 - HG3 PRO 46 - H LEU 279 lone 4 96 - 4 - HB3 GLU 91 - H LEU 79 lone 3 94 - 3 - HB3 GLU 91 - H LEU 279 lone 3 94 - 3 - HB3 GLU 90 - H LEU 79 lone 1 100 - 1 - HB3 GLU 90 - H LEU 279 lone 1 100 - 1 - HB ILE 61 - H LEU 79 lone 1 68 - 1 - HB ILE 61 - H LEU 279 lone 1 68 - 1 - Peak 583 from n15no.peaks (3.86, 7.84, 118.34 ppm; 3.82 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 79 + H LEU 79 OK 99 99 - 100 - 3.0=100 HA LEU 79 + H LEU 279 OK 76 99 - 77 - 3.6/577=12, 3.7/585=10, 4.0/586=10, 4.0/587=9...(24) HD2 PRO 43 - H LEU 279 OK 11 85 - 13 - 391/589=3, 1.8/589=2, 391/1963=2, 2.3/582=1 HD2 PRO 43 - H LEU 79 OK 11 85 - 13 - 391/589=3, 1.8/589=2, 391/1963=2, 2.3/582=1 HD2 PRO 37 - H LEU 279 lone 8 100 - 8 - 2.3/582=1 HD3 PRO 37 - H LEU 279 lone 8 100 - 8 - 2.3/582=1 HD2 PRO 37 - H LEU 79 lone 8 100 - 8 - 2.3/582=1 HD3 PRO 37 - H LEU 79 lone 8 100 - 8 - 2.3/582=1 HA THR 64 - H LEU 279 lone 6 99 - 6 - HA THR 64 - H LEU 79 lone 6 99 - 6 - HB2 SER 100 - H LEU 279 lone 4 96 - 4 - 4.5/1292=2 HB2 SER 100 - H LEU 79 lone 4 96 - 4 - 4.5/1292=2 HB3 SER 88 - H LEU 279 lone 1 87 - 1 - HB3 SER 88 - H LEU 79 lone 1 87 - 1 - Peak 584 from n15no.peaks (4.12, 7.84, 118.34 ppm; 4.01 A): 4 out of 20 assignments used, quality = 1.00: * HA ARG 78 + H LEU 79 OK 99 99 - 100 - 3.6=100 HA LYS 80 + H LEU 79 OK 60 97 - 62 - 6.4=25, 3.0/577=16, 5.9/586=6, 5.9/587=6...(18) HA ARG 78 + H LEU 279 OK 56 99 - 57 - 3.0/1558=11, 3.0/1519=5, 5.4/583=5, 6.6/586=5...(22) HA LYS 80 + H LEU 279 OK 56 97 - 57 - 3.0/577=15, 5.9/586=6, 2204/4.7=6, 5.9/587=6...(18) HA HIS 75 - H LEU 279 OK 21 99 - 22 - 5.4/589=7, 2416/4.6=3, 2.9/1558=3, 2570/5.6=2...(6) HA HIS 75 - H LEU 79 OK 20 99 - 21 - 5.4/589=6, 2416/4.6=3, 2.9/1558=3, 2570/5.2=2...(6) HA GLN 81 - H LEU 279 OK 15 63 - 23 - 6.5/577=5, 8.2/586=3, 8.2/587=3, 7.9/583=2...(7) HA GLN 81 - H LEU 79 OK 14 63 - 22 - 6.5/577=6, 8.2/587=3, 8.2/586=3, 8.5/1661=2...(7) HA ALA 55 - H LEU 79 lone 6 87 - 7 - 2.1/578=2 HA ALA 55 - H LEU 279 lone 6 87 - 7 - 2.1/578=1 HA LEU 54 - H LEU 79 lone 6 92 - 6 - HA LEU 54 - H LEU 279 lone 6 92 - 6 - HA GLU 91 - H LEU 279 lone 4 76 - 5 - HA GLU 91 - H LEU 79 lone 4 76 - 5 - HB THR 64 - H LEU 79 lone 4 93 - 4 - HB THR 64 - H LEU 279 lone 4 93 - 4 - HB THR 68 - H LEU 79 lone 3 93 - 4 - HB THR 68 - H LEU 279 lone 3 93 - 3 - HA ASP 62 - H LEU 279 lone 1 73 - 1 - HA ASP 62 - H LEU 79 lone 1 73 - 1 - Peak 585 from n15no.peaks (1.33, 7.84, 118.34 ppm; 3.51 A): 2 out of 14 assignments used, quality = 0.79: HG LEU 79 + H LEU 279 OK 56 81 - 70 - 2.1/586=12, 2.1/587=11, 3.0/579=7, 1919=6...(22) * HG LEU 79 + H LEU 79 OK 52 81 - 64 - 5.3=29, 2.1/586=13, 2.1/587=12, 3.0/579=8...(11) HG3 ARG 58 - H LEU 279 lone 7 71 - 9 - 256/3.0=1, 1919=1, 1107/3.9=1, 1108/3.9=1 HG3 ARG 58 - H LEU 79 lone 6 71 - 9 - 256/3.0=1, 1919=1, 1107/4.0=1, 1108/4.0=1 HB3 ARG 58 - H LEU 279 lone 6 100 - 6 - 3.0/1919=1 HB3 ARG 58 - H LEU 79 lone 6 100 - 6 - 3.0/1919=1 HG LEU 45 - H LEU 279 lone 3 76 - 3 - 2.1/586=1 HG LEU 45 - H LEU 79 lone 2 76 - 3 - HB3 LEU 50 - H LEU 279 lone 2 85 - 3 - HB3 LEU 50 - H LEU 79 lone 2 85 - 3 - HG2 ARG 94 - H LEU 279 lone 2 100 - 2 - HG2 ARG 94 - H LEU 79 lone 2 100 - 2 - HG13 ILE 61 - H LEU 79 lone 1 98 - 1 - HG13 ILE 61 - H LEU 279 lone 1 98 - 1 - Peak 586 from n15no.peaks (0.62, 7.84, 118.34 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.98: * QD1 LEU 79 + H LEU 79 OK 87 99 - 88 - 4.7=66, 2.1/587=16, 258/3.0=15, 2.1/585=14...(18) QD1 LEU 79 + H LEU 279 OK 84 99 - 85 - 2.1/585=16, 2.1/587=15, 258/3.0=14, 2201=11...(26) QD2 LEU 45 - H LEU 279 lone 7 78 - 8 - 530/3.9=1, 258/3.0=1, 1106/3.9=1 QD2 LEU 45 - H LEU 79 lone 6 78 - 8 - 258/3.0=1, 530/4.0=1, 1106/4.0=1 Peak 587 from n15no.peaks (0.73, 7.84, 118.34 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.99: * QD2 LEU 79 + H LEU 79 OK 91 99 - 92 - 4.7=75, 2.1/586=18, 2.1/585=15, 3.1/579=10...(18) QD2 LEU 79 + H LEU 279 OK 85 99 - 87 - 2.1/586=17, 2.1/585=17, 257/3.0=13, 529/3.9=12...(27) QD2 LEU 66 - H LEU 279 poor 8 68 - 12 - 548/4.7=2, 532/3.9=2, 257/3.0=2, 529/3.9=2 QD2 LEU 66 - H LEU 79 poor 8 68 - 11 - 548/4.6=2, 257/3.0=2, 532/4.0=2, 529/4.0=1 Peak 588 from n15no.peaks (1.46, 7.84, 118.34 ppm; 3.60 A): 3 out of 20 assignments used, quality = 0.96: * HB2 LEU 79 + H LEU 79 OK 80 92 - 88 - 4.0=72, 1.8/579=11, 3.1/586=11, 3.1/587=10...(14) HB2 LEU 79 + H LEU 279 OK 71 92 - 78 - 3.0/585=11, 3.1/586=10, 1661=10, 3.1/587=10...(26) HG2 LYS 80 + H LEU 79 OK 35 100 - 35 - 7.8=10, 4.6/577=8, 3.9/584=3, 7.5/586=3...(11) HG2 ARG 78 - H LEU 79 OK 34 60 - 57 - 5.2=34, 1.8/582=8, 3.0/1519=7, 5.1/1558=6...(14) HG3 LYS 80 - H LEU 79 OK 34 97 - 35 - 7.8=10, 4.6/577=8, 3.9/584=3, 7.5/586=3...(11) HG2 LYS 80 - H LEU 279 OK 27 100 - 27 - 4.6/577=8, 3.9/584=3, 7.5/586=3, 7.5/587=2...(11) HG2 ARG 78 - H LEU 279 OK 26 60 - 44 - 1.8/582=6, 5.1/1558=5, 3.0/1519=4, 1465/6.2=3...(21) HG3 LYS 80 - H LEU 279 OK 26 97 - 27 - 4.6/577=8, 3.9/584=3, 7.5/586=3, 7.5/587=2...(11) HD2 LYS 80 - H LEU 79 OK 20 92 - 22 - 8.6=7, 5.9/577=5, 4.9/584=2, 3.8/581=2...(7) HD2 LYS 80 - H LEU 279 OK 15 92 - 17 - 5.9/577=5, 4.9/584=2, 8.6/586=2, 8.6/587=2...(8) HB3 ARG 52 - H LEU 279 lone 3 71 - 4 - HB3 ARG 52 - H LEU 79 lone 3 71 - 4 - QB ALA 92 - H LEU 79 lone 2 100 - 2 - QB ALA 92 - H LEU 279 lone 2 100 - 2 - HG3 LYS 67 - H LEU 279 lone 2 97 - 2 - HG3 LYS 67 - H LEU 79 lone 2 97 - 2 - QB ALA 96 - H LEU 79 lone 1 97 - 1 - QB ALA 96 - H LEU 279 lone 1 97 - 1 - HG12 ILE 61 - H LEU 79 lone 1 68 - 1 - HG12 ILE 61 - H LEU 279 lone 1 68 - 1 - Peak 589 from n15no.peaks (3.70, 7.84, 118.34 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.57: HA LYS 76 + H LEU 279 OK 35 65 - 54 - 1963=14, 1656/3.9=12, 2578/3.9=11, 2188/4.7=10...(17) * HA LYS 76 + H LEU 79 OK 33 65 - 51 - 1963=13, 1656/4.0=11, 2578/4.0=10, 2188/4.7=9...(14) HD3 PRO 43 - H LEU 79 lone 6 73 - 8 - 1.8/583=2, 2.3/582=2, 1657/4.0=1 HD3 PRO 43 - H LEU 279 lone 6 73 - 8 - 1.8/583=2, 2.3/582=2, 1657/3.9=1 Peak 592 from n15no.peaks (1.58, 7.28, 118.08 ppm; 3.56 A): 4 out of 10 assignments used, quality = 0.94: HG LEU 50 + H LEU 250 OK 75 99 - 76 - 2.1/596=13, 2103=11, 2.9/597=10, 2.9/594=9...(25) * HG LEU 50 + H LEU 50 OK 68 99 - 69 - 4.8=40, 2.1/596=14, 2.9/594=11, 2.1/599=8...(10) HB2 ARG 52 + H LEU 250 OK 17 58 - 29 - 1.8/602=6, 4.2/757=3, 434/4.6=2, 6.8/593=2...(14) HB2 ARG 52 + H LEU 50 OK 13 58 - 22 - 1.8/602=5, 4.2/757=3, 6.8/593=2, 8.9/596=2...(8) HB2 LEU 82 - H LEU 250 lone 5 87 - 6 - HB2 LEU 82 - H LEU 50 lone 5 87 - 5 - HB3 LEU 79 - H LEU 250 lone 3 69 - 5 - HB3 LEU 79 - H LEU 50 lone 3 69 - 5 - HG3 LYS 77 - H LEU 250 lone 1 98 - 1 - HG3 LYS 77 - H LEU 50 lone 1 98 - 1 - Peak 593 from n15no.peaks (8.80, 7.28, 118.08 ppm; 3.79 A): 3 out of 6 assignments used, quality = 0.94: * H HIS 51 + H LEU 50 OK 75 97 - 77 - 4.6=54, 428/3.0=13, 4.4/594=9, 437/4.5=8...(12) H HIS 51 + H LEU 250 OK 65 97 - 68 - 429=15, 437/4.4=8, 4.4/597=8, 428/3.0=8...(22) H ILE 61 + H LEU 250 OK 30 99 - 30 - 2137/3.0=9, 3.0/600=3, 457/3.5=3, 1666/3.9=3...(9) H ILE 61 - H LEU 50 OK 30 99 - 30 - 2137/3.0=9, 3.0/600=3, 1666/3.7=3, 457/3.5=3...(10) H ASN 65 - H LEU 250 poor 7 66 - 10 - 414/3.0=1, 4.6/598=1, 8.4/2648=1 H ASN 65 - H LEU 50 poor 7 66 - 10 - 414/3.0=1, 8.4/2648=1, 4.6/598=1 Peak 594 from n15no.peaks (1.30, 7.28, 118.08 ppm; 3.68 A): 2 out of 8 assignments used, quality = 0.98: * HB3 LEU 50 + H LEU 50 OK 93 95 - 98 - 3.7=95, 3.1/596=12, 2.9/592=10, 3.1/599=7...(13) HB3 LEU 50 + H LEU 250 OK 74 95 - 78 - 1.8/597=14, 2.9/592=12, 3.1/596=11, 316/3.0=9...(24) HG13 ILE 61 - H LEU 250 OK 13 79 - 16 - 4.5/593=2, 4.1/600=2, 2.1/599=2, 316/3.0=2...(7) HG13 ILE 61 - H LEU 50 OK 13 79 - 16 - 4.5/593=2, 4.1/600=2, 2.1/599=2, 316/3.0=2...(7) HG LEU 45 - H LEU 250 lone 8 98 - 8 - 316/3.0=2, 1341/4.4=2, 1260/4.4=1 HG LEU 45 - H LEU 50 lone 8 98 - 8 - 316/3.0=2, 1341/4.5=1, 1260/4.5=1 HB3 ARG 58 - H LEU 250 lone 5 64 - 8 - 1.8/1527=2, 4.4/1527=1 HB3 ARG 58 - H LEU 50 lone 5 64 - 8 - 1.8/1527=2, 4.4/1527=1 Peak 595 from n15no.peaks (4.14, 7.28, 118.08 ppm; 3.80 A): 2 out of 20 assignments used, quality = 0.98: * HA LEU 50 + H LEU 50 OK 93 93 - 100 - 3.0=100 HA LEU 50 + H LEU 250 OK 70 93 - 76 - 3.0/597=11, 319/4.4=11, 3.0/594=10, 3.9/596=10...(22) HA ALA 55 - H LEU 250 OK 16 99 - 16 - 2.1/602=2, 2098=2, 319/4.4=1 HA ALA 55 - H LEU 50 OK 16 99 - 16 - 2098=2, 2.1/602=2, 316/3.7=1, 317/3.7=1 HB THR 64 - H LEU 250 OK 12 97 - 13 - 2037/4.6=2, 787/3.9=2, 4.0/598=1, 2462/3.9=1 HA LEU 54 - H LEU 250 OK 12 97 - 12 - 6.4/757=2, 6.1/2247=1, 6.1/2243=1, 5.0/602=1 HB THR 64 - H LEU 50 OK 12 97 - 12 - 787/3.7=2, 2037/4.6=2, 4.0/598=1, 2462/3.7=1 HA LEU 54 - H LEU 50 OK 11 97 - 12 - 6.4/757=2, 6.1/2247=1, 6.1/2243=1, 5.0/602=1 HB THR 68 - H LEU 250 OK 11 97 - 12 - 787/3.9=2, 2.1/597=2, 2385/4.4=1, 2462/3.9=1 HB THR 68 - H LEU 50 OK 11 97 - 11 - 787/3.7=2, 2.1/597=2, 2462/3.7=1, 2385/4.5=1 HA GLN 81 - H LEU 250 lone 4 99 - 4 - HA GLN 81 - H LEU 50 lone 4 99 - 4 - HA LYS 80 - H LEU 250 lone 4 93 - 4 - HA LYS 80 - H LEU 50 lone 4 93 - 4 - HA GLU 91 - H LEU 250 lone 3 99 - 3 - HA GLU 91 - H LEU 50 lone 3 99 - 3 - HA ARG 78 - H LEU 250 lone 2 87 - 2 - HA ARG 78 - H LEU 50 lone 2 87 - 2 - HA GLU 93 - H LEU 250 lone 1 64 - 1 - HA GLU 93 - H LEU 50 lone 1 64 - 1 - Peak 596 from n15no.peaks (0.79, 7.28, 118.08 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.98: * QD2 LEU 50 + H LEU 50 OK 89 97 - 92 - 4.5=79, 319/3.0=17, 2.1/592=15, 3.1/594=15...(16) QD2 LEU 50 + H LEU 250 OK 83 97 - 86 - 319/3.0=19, 2.1/592=17, 3.1/597=13, 2470/3.9=12...(25) Peak 597 from n15no.peaks (1.21, 7.28, 118.08 ppm; 3.80 A): 2 out of 4 assignments used, quality = 0.98: * HB2 LEU 50 + H LEU 50 OK 92 92 - 100 - 3.7=100 HB2 LEU 50 + H LEU 250 OK 74 92 - 80 - 1.8/594=13, 2.9/592=12, 3.1/596=12, 317/3.0=9...(25) QG2 THR 68 - H LEU 250 poor 10 96 - 10 - 317/3.0=1, 2.1/595=1, 1259/4.4=1, 1258/3.9=1 QG2 THR 68 - H LEU 50 lone 9 96 - 10 - 317/3.0=1, 2.1/595=1, 1258/3.7=1, 1259/4.5=1 Peak 598 from n15no.peaks (7.92, 7.28, 118.08 ppm; 3.99 A): 3 out of 8 assignments used, quality = 0.89: * H GLY 49 + H LEU 50 OK 72 96 - 75 - 4.6=65, 3.5/2659=5, 6.9/596=5, 1686/4.5=5...(9) H GLY 49 + H LEU 250 OK 56 96 - 58 - 863=13, 2091/3.5=9, 2092/3.5=8, 3.0/600=8...(19) H THR 64 + H LEU 250 OK 10 93 - 11 - 1686/4.4=2, 2091/3.5=1, 2092/3.5=1, 4.0/595=1 H THR 64 - H LEU 50 poor 10 93 - 10 - 1686/4.5=2, 2091/3.5=1 H PHE 70 - H LEU 250 lone 7 97 - 7 - 2092/3.5=1, 2091/3.5=1 H PHE 70 - H LEU 50 lone 6 97 - 7 - 2092/3.5=1 H GLN 81 - H LEU 250 lone 2 58 - 4 - H GLN 81 - H LEU 50 lone 2 58 - 4 - Peak 599 from n15no.peaks (0.93, 7.28, 118.08 ppm; 4.03 A): 2 out of 12 assignments used, quality = 0.98: * QD1 LEU 50 + H LEU 50 OK 89 99 - 89 - 4.5=71, 2.1/596=18, 2.1/592=14, 3.1/594=14...(15) QD1 LEU 50 + H LEU 250 OK 84 99 - 85 - 2.1/596=16, 2.1/592=16, 3.1/597=12, 3.1/594=11...(28) HG LEU 66 - H LEU 250 OK 38 99 - 38 - 2648=10, 1897/5.8=6, 1896/7.4=4, 2482/7.4=4...(10) HG LEU 66 - H LEU 50 OK 38 99 - 38 - 2648=10, 1897/6.4=5, 1896/6.9=5, 2482/6.9=5...(10) QD1 ILE 61 - H LEU 250 OK 24 99 - 24 - 4.6/593=3, 325/3.5=3, 4.2/600=3, 2.1/594=2...(9) QD1 ILE 61 - H LEU 50 OK 24 99 - 24 - 4.6/593=3, 4.2/600=3, 325/3.5=3, 2469/3.7=2...(9) HB2 ARG 58 - H LEU 250 poor 7 61 - 11 - 4.4/1527=2, 1.8/1524=2 HB2 ARG 58 - H LEU 50 poor 7 61 - 11 - 4.4/1527=2, 1.8/1524=2 QD2 LEU 82 - H LEU 250 lone 2 66 - 4 - QD2 LEU 82 - H LEU 50 lone 2 66 - 4 - QG2 VAL 84 - H LEU 250 lone 2 83 - 2 - QG2 VAL 84 - H LEU 50 lone 2 83 - 2 - Peak 600 from n15no.peaks (3.94, 7.28, 118.08 ppm; 4.05 A): 4 out of 4 assignments used, quality = 0.94: * HA2 GLY 49 + H LEU 50 OK 83 83 - 100 - 3.5=100 HA2 GLY 49 + H LEU 250 OK 45 83 - 54 - 3.0/598=10, 1336/3.5=8, 861/4.6=7, 5.6/597=6...(15) HA ILE 61 + H LEU 250 OK 21 81 - 26 - ~2137=6, 3.0/593=5, 1150/3.9=2, 861/4.6=2...(12) HA ILE 61 + H LEU 50 OK 21 81 - 26 - ~2137=6, 3.0/593=5, 1150/3.7=2, 2155/4.6=2...(11) Peak 601 from n15no.peaks (3.62, 7.28, 118.08 ppm; 4.32 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA3 GLY 49 - H LEU 50 Peak 602 from n15no.peaks (1.46, 7.28, 118.08 ppm; 4.65 A): 3 out of 20 assignments used, quality = 0.54: HB3 ARG 52 + H LEU 250 OK 30 83 - 37 - 4.2/757=6, 2651/7.5=5, 6.8/429=5, 1.8/592=4...(15) HB3 ARG 52 + H LEU 50 OK 27 83 - 33 - 6.8/593=5, 4.2/757=5, 739/7.5=4, 8.9/596=4...(13) QB ALA 55 + H LEU 250 OK 10 64 - 16 - 2.1/595=3, 5.9/470=2, 8.3/757=2, 5.8/2342=1...(9) QB ALA 55 - H LEU 50 poor 10 64 - 15 - 2.1/595=2, 5.9/470=2, 8.3/757=2, 8.2/2247=1...(7) HG3 LYS 67 - H LEU 250 lone 4 89 - 5 - 8.8/2648=2 HG3 LYS 67 - H LEU 50 lone 4 89 - 5 - 8.8/2648=2 HB2 LEU 79 - H LEU 250 lone 4 97 - 4 - HB2 LEU 79 - H LEU 50 lone 4 97 - 4 - HG2 LYS 80 - H LEU 250 lone 2 95 - 2 - HG2 LYS 80 - H LEU 50 lone 2 95 - 2 - HG3 LYS 80 - H LEU 250 lone 2 89 - 2 - HG3 LYS 80 - H LEU 50 lone 2 89 - 2 - HG2 ARG 78 - H LEU 250 lone 2 74 - 2 - HG2 ARG 78 - H LEU 50 lone 2 74 - 2 - QB ALA 92 - H LEU 250 lone 2 99 - 2 - QB ALA 92 - H LEU 50 lone 1 99 - 1 - HD2 LYS 80 - H LEU 250 lone 1 79 - 2 - HD2 LYS 80 - H LEU 50 lone 1 79 - 2 - QB ALA 96 - H LEU 250 lone 1 89 - 1 - QB ALA 96 - H LEU 50 lone 1 89 - 1 - Peak 607 from n15no.peaks (1.88, 7.64, 117.40 ppm; 3.13 A): 4 out of 26 assignments used, quality = 0.95: HB3 LYS 76 + H LYS 76 OK 67 86 - 77 - 3.7=58, 3.0/1925=8, 3.0/1922=7, 4.5/827=7...(15) HB3 HIS 75 + H LYS 76 OK 52 99 - 52 - 4.7=30, 1.8/2028=10, 4.0/1280=8, 4.0/615=4...(10) HB3 LYS 76 + H LYS 276 OK 48 86 - 55 - 3.0/1961=8, 3.0/1925=7, 3.0/1922=7, 640/3.0=7...(22) HB3 HIS 75 + H LYS 276 OK 42 99 - 43 - 1.8/2028=9, 4.0/1280=7, 3.0/613=7, 2388=6...(16) HB3 LYS 77 - H LYS 76 OK 21 68 - 31 - 7.0=9, 4.0/827=8, 3.0/2312=8, 4.2/614=3...(7) HB3 LYS 77 - H LYS 276 OK 19 68 - 27 - 3.0/2312=8, 4.0/827=7, 5.8/1961=3, 4.2/614=3...(7) HB2 ARG 78 - H LYS 276 OK 13 98 - 14 - 5.7/2312=4, 3.9/614=3, 7.1/827=2, 1450/3.0=1 HB2 ARG 78 - H LYS 76 OK 12 98 - 13 - 5.7/2312=4, 3.9/614=3, 7.1/827=2, 1450/3.0=1 HB3 LYS 73 - H LYS 276 poor 9 60 - 15 - 3.0/2184=9, 7.7/1280=2, 2.9/608=1 HB3 LYS 73 - H LYS 76 poor 8 60 - 13 - 3.0/2184=7, 7.7/1280=2, 2.9/608=1 HB3 ARG 71 - H LYS 276 lone 6 86 - 7 - 8.9/2184=1 HB3 ARG 71 - H LYS 76 lone 5 86 - 6 - 8.9/2184=1 HB3 LYS 67 - H LYS 276 lone 3 94 - 3 - HB3 LYS 67 - H LYS 76 lone 3 94 - 3 - HB3 LEU 66 - H LYS 276 lone 3 90 - 3 - HB3 LEU 66 - H LYS 76 lone 3 90 - 3 - HB3 GLU 85 - H LYS 276 lone 1 80 - 2 - HB3 ARG 94 - H LYS 276 lone 1 91 - 1 - HB3 ARG 94 - H LYS 76 lone 1 91 - 1 - HB3 GLU 85 - H LYS 76 lone 1 80 - 2 - HB3 LEU 54 - H LYS 276 lone 1 73 - 1 - HB3 LEU 54 - H LYS 76 lone 1 73 - 1 - HB2 GLU 40 - H LYS 276 lone 1 91 - 1 - HB2 GLU 40 - H LYS 76 lone 1 91 - 1 - HB VAL 102 - H LYS 276 lone 1 98 - 1 - HB VAL 102 - H LYS 76 lone 1 98 - 1 - Peak 608 from n15no.peaks (1.67, 7.64, 117.40 ppm; 3.61 A): 4 out of 12 assignments used, quality = 0.99: * HG3 LYS 76 + H LYS 76 OK 79 99 - 80 - 4.8=42, 1.8/1925=14, 3.0/2680=11, ~827=9...(19) HG3 LYS 76 + H LYS 276 OK 75 99 - 75 - 1.8/1925=13, 1922=13, 3.0/2680=10, 823/3.0=10...(27) HD3 LYS 76 + H LYS 76 OK 66 92 - 72 - 6.1=20, 1.8/2680=13, 3.0/1925=11, 3.0/1922=11...(19) HD3 LYS 76 + H LYS 276 OK 62 92 - 67 - 1.8/2680=12, 3.0/1925=10, 3.0/1922=10, ~2683=6...(25) HG3 LYS 73 - H LYS 276 OK 21 99 - 21 - 4.2/2184=10, 8.7/1280=2, 528/4.6=1, 828/4.6=1...(6) HG3 LYS 73 - H LYS 76 OK 19 99 - 19 - 4.2/2184=8, 8.7/1280=2, 1439/2184=1, 310/7.8=1...(6) HG2 ARG 71 - H LYS 276 lone 5 90 - 6 - 8.9/2184=2, 3.0/2388=1 HG2 ARG 71 - H LYS 76 lone 5 90 - 5 - 8.9/2184=2, 3.0/2388=1 HD3 LYS 67 - H LYS 276 lone 2 76 - 3 - HD3 LYS 67 - H LYS 76 lone 2 76 - 3 - HB2 LEU 54 - H LYS 276 lone 2 100 - 2 - HB2 LEU 54 - H LYS 76 lone 2 100 - 2 - Peak 609 from n15no.peaks (2.96, 7.64, 117.40 ppm; 3.74 A): 4 out of 22 assignments used, quality = 0.98: * HB2 HIS 75 + H LYS 76 OK 73 97 - 75 - 4.7=52, 1.8/2388=13, 4.0/1280=12, 4.0/615=6...(15) HB2 HIS 75 + H LYS 276 OK 62 97 - 64 - 2028=13, 4.0/1280=11, 1.8/2388=10, 3.0/2025=10...(24) HE3 LYS 76 + H LYS 76 OK 59 98 - 60 - 7.3=13, 3.0/2680=11, 3.9/1925=10, 3.9/1922=9...(14) HE3 LYS 76 + H LYS 276 OK 54 98 - 55 - 3.0/2680=11, 3.9/1925=9, 3.9/1922=9, 3.0/608=5...(18) HE3 LYS 80 - H LYS 276 lone 5 63 - 8 - HE3 LYS 80 - H LYS 76 lone 5 63 - 7 - HE3 LYS 67 - H LYS 276 lone 4 81 - 5 - HE3 LYS 67 - H LYS 76 lone 4 81 - 5 - HG SER 63 - H LYS 276 lone 4 97 - 4 - 6.9/1571=1 HG SER 63 - H LYS 76 lone 4 97 - 4 - 6.9/1571=2 HB3 ASP 62 - H LYS 76 lone 4 65 - 6 - 2.9/1571=5 HB3 ASP 62 - H LYS 276 lone 4 65 - 5 - 2.9/1571=5 HB3 HIS 69 - H LYS 276 lone 3 100 - 3 - HD2 ARG 52 - H LYS 276 lone 3 98 - 3 - HB3 HIS 69 - H LYS 76 lone 3 100 - 3 - HD2 ARG 52 - H LYS 76 lone 3 98 - 3 - HD2 ARG 94 - H LYS 276 lone 3 98 - 3 - HD2 ARG 94 - H LYS 76 lone 2 98 - 2 - HB2 TYR 59 - H LYS 276 lone 2 100 - 2 - HB2 TYR 59 - H LYS 76 lone 2 100 - 2 - HD2 ARG 58 - H LYS 276 lone 1 97 - 1 - HD2 ARG 58 - H LYS 76 lone 1 97 - 1 - Peak 610 from n15no.peaks (3.70, 7.64, 117.40 ppm; 3.71 A): 4 out of 4 assignments used, quality = 0.88: * HA LYS 76 + H LYS 76 OK 65 65 - 100 - 3.0=100 HA LYS 76 + H LYS 276 OK 52 65 - 79 - 1961=17, 3.6/827=12, 4.1/1925=8, 4.1/1922=8...(29) HD3 PRO 43 + H LYS 276 OK 16 73 - 22 - ~391=11, ~762=8, 641/4.0=2, 831/4.6=1 HD3 PRO 43 + H LYS 76 OK 16 73 - 22 - ~391=11, ~762=8, 641/3.7=2 Peak 612 from n15no.peaks (1.49, 7.64, 117.40 ppm; 3.91 A): 2 out of 14 assignments used, quality = 0.95: * HG2 LYS 76 + H LYS 76 OK 81 94 - 86 - 4.8=54, 1.8/1922=15, 827/3.0=15, 3.0/2680=13...(17) HG2 LYS 76 + H LYS 276 OK 75 94 - 80 - 1925=17, 1.8/1922=14, 827/3.0=12, 3.0/2680=12...(27) HG3 LYS 80 - H LYS 276 lone 6 85 - 7 - HG3 LYS 80 - H LYS 76 lone 5 85 - 6 - HG2 LYS 80 - H LYS 276 lone 5 73 - 6 - HD2 LYS 80 - H LYS 276 lone 5 93 - 5 - HG2 LYS 80 - H LYS 76 lone 4 73 - 6 - HD2 LYS 80 - H LYS 76 lone 4 93 - 5 - HG12 ILE 61 - H LYS 276 lone 4 100 - 4 - 6.9/1571=2 HG12 ILE 61 - H LYS 76 lone 4 100 - 4 - 6.9/1571=2 HG3 LYS 67 - H LYS 276 lone 2 85 - 3 - HG3 LYS 67 - H LYS 76 lone 2 85 - 3 - QB ALA 96 - H LYS 276 lone 1 85 - 1 - QB ALA 96 - H LYS 76 lone 1 85 - 1 - Peak 613 from n15no.peaks (4.09, 7.64, 117.40 ppm; 4.08 A): 2 out of 6 assignments used, quality = 0.95: * HA HIS 75 + H LYS 76 OK 87 87 - 100 - 3.6=100 HA HIS 75 + H LYS 276 OK 62 87 - 72 - 2.9/1280=17, 2025=16, 3.0/2028=13, 3.0/2388=10...(23) HA2 GLY 47 - H LYS 76 lone 4 98 - 4 - 520/4.6=2 HA2 GLY 47 - H LYS 276 lone 4 98 - 4 - 520/4.6=2 HA ASP 62 - H LYS 276 lone 3 100 - 3 - HA ASP 62 - H LYS 76 lone 3 100 - 3 - Peak 614 from n15no.peaks (7.53, 7.64, 117.40 ppm; 3.45 A): 4 out of 8 assignments used, quality = 0.94: * H HIS 75 + H LYS 76 OK 64 100 - 64 - 4.6=42, 4.0/2028=8, 4.0/2388=7, 5.7/615=3...(13) H HIS 75 + H LYS 276 OK 61 100 - 61 - 1280=21, 2.9/2025=8, 4.0/2028=7, 520/3.6=6...(22) H ARG 78 + H LYS 76 OK 38 99 - 39 - 3.6/2312=8, 7.9=8, 4.7/827=8, 2416/3.6=3...(12) H ARG 78 + H LYS 276 OK 37 99 - 38 - 3.6/2312=9, 4.7/827=8, 826/4.6=4, 6.6/1961=3...(12) H LEU 45 - H LYS 76 lone 4 87 - 4 - 8.8/1571=1 H LEU 45 - H LYS 276 lone 4 87 - 4 - 8.8/1571=1 HE21 GLN 81 - H LYS 276 lone 1 93 - 1 - HE21 GLN 81 - H LYS 76 lone 1 93 - 1 - Peak 615 from n15no.peaks (7.14, 7.64, 117.40 ppm; 5.01 A): 2 out of 8 assignments used, quality = 0.71: HD2 HIS 75 + H LYS 76 OK 50 62 - 80 - 6.4=47, 4.0/2028=17, 4.0/2388=15, 5.7/1280=14...(15) HD2 HIS 75 + H LYS 276 OK 42 62 - 67 - 4.0/2028=15, 5.7/1280=12, 4.7/2025=12, 4.0/2388=11...(16) QD TYR 87 - H LYS 276 poor 8 65 - 13 - 1964/3.0=4, 2681/4.6=2, 2407/4.6=2, 2408/4.7=1 QD TYR 87 - H LYS 76 poor 8 65 - 12 - 1964/3.0=4, 2407/4.8=2, 2681/4.8=2 HD22 ASN 65 - H LYS 276 lone 5 100 - 5 - HD22 ASN 65 - H LYS 76 lone 5 100 - 5 - QD PHE 41 - H LYS 276 lone 3 88 - 3 - 6.8/610=2 QD PHE 41 - H LYS 76 lone 3 88 - 3 - 6.8/610=2 Peak 621 from n15no.peaks (4.43, 7.83, 117.17 ppm; 3.32 A): 2 out of 14 assignments used, quality = 0.95: HA ARG 71 + H SER 72 OK 88 100 - 88 - 3.6=81, 3.0/1066=14, 3.0/630=9, 3.0/626=7...(10) HA SER 72 + H SER 72 OK 60 60 - 100 - 3.0=100 HA ARG 71 - H SER 272 OK 39 100 - 40 - 3.0/1066=12, 3.0/630=6, 1597/4.6=5, 637/4.6=4...(11) HA SER 72 - H SER 272 OK 14 60 - 23 - 3.6/631=5, 5.8/1066=4, 3.0/624=3, 3.0/624=2...(8) HA PRO 37 - H SER 272 lone 2 100 - 2 - HA PRO 37 - H SER 72 lone 2 100 - 2 - HB3 SER 100 - H SER 272 lone 1 100 - 1 - HB3 SER 100 - H SER 72 lone 1 100 - 1 - HA PHE 41 - H SER 272 lone 1 76 - 1 - HA PHE 41 - H SER 72 lone 1 76 - 1 - HA SER 83 - H SER 272 lone 0 71 - 1 - HA SER 83 - H SER 72 lone 0 71 - 1 - HA PRO 86 - H SER 272 lone 0 65 - 1 - HA PRO 86 - H SER 72 lone 0 65 - 1 - Peak 622 from n15no.peaks (7.85, 7.83, 117.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: * H SER 72 + H SER 72 OK 85 85 - 100 Peak 624 from n15no.peaks (4.22, 7.83, 117.17 ppm; 3.61 A): 2 out of 20 assignments used, quality = 0.94: * HB3 SER 72 + H SER 72 OK 76 100 - 76 - 4.1=70, 406/4.6=5, 6.4/621=4, 7.2/1066=3...(9) HB2 SER 72 + H SER 72 OK 73 96 - 76 - 4.1=70, 6.4/621=4, 406/4.6=4, 7.2/1066=3...(9) HB3 SER 72 - H SER 272 OK 27 100 - 27 - 4.6/631=5, 7.2/1066=3, 2459=2, 1.8/2459=2...(13) HB2 SER 72 - H SER 272 OK 25 96 - 26 - 4.6/631=5, 7.2/1066=3, 2459=2, 1.8/2459=2...(13) HA HIS 69 - H SER 72 OK 13 60 - 21 - 6.4/1066=5, 3.0/629=4, 4.8/298=3, 5.3/627=3...(8) HA HIS 69 - H SER 272 OK 12 60 - 21 - 3.0/629=5, 6.4/1066=4, 4.8/298=3, 646/4.6=2...(7) HA ARG 94 - H SER 272 lone 1 100 - 1 - HA ARG 94 - H SER 72 lone 1 100 - 1 - HA GLN 89 - H SER 272 lone 1 92 - 1 - HA GLN 89 - H SER 72 lone 1 92 - 1 - HA3 GLY 47 - H SER 272 lone 1 78 - 1 - HA3 GLY 47 - H SER 72 lone 1 78 - 1 - HA ALA 95 - H SER 272 lone 1 95 - 1 - HA CYS 56 - H SER 272 lone 1 88 - 1 - HA ALA 95 - H SER 72 lone 1 95 - 1 - HA CYS 56 - H SER 72 lone 1 88 - 1 - HA ALA 92 - H SER 272 lone 1 90 - 1 - HA VAL 84 - H SER 272 lone 1 78 - 1 - HA ALA 92 - H SER 72 lone 1 90 - 1 - HA VAL 84 - H SER 72 lone 1 78 - 1 - Peak 626 from n15no.peaks (1.85, 7.83, 117.17 ppm; 3.92 A): 3 out of 10 assignments used, quality = 0.96: * HB3 ARG 71 + H SER 72 OK 77 97 - 79 - 4.7=60, 1.8/630=16, 3.8/1066=15, 3.0/621=14...(10) HG3 ARG 71 + H SER 72 OK 65 98 - 66 - 5.2=44, 3.0/630=13, 3.9/621=11, 4.9/1066=10...(9) HG3 ARG 71 + H SER 272 OK 45 98 - 46 - 4.9/1066=9, 1603/4.6=9, 753/3.6=9, 3.0/630=8...(10) HB3 ARG 71 - H SER 272 OK 42 97 - 44 - 3.8/1066=13, 1.8/630=10, 2378/4.6=8, 3.0/621=6...(10) HB3 LEU 66 - H SER 272 lone 4 95 - 5 - 6.0/627=1 HB3 LEU 66 - H SER 72 lone 4 95 - 4 - 6.0/627=1 HB3 LEU 54 - H SER 272 lone 3 100 - 3 - 1.8/628=1 HB3 LEU 54 - H SER 72 lone 3 100 - 3 - HB3 ARG 94 - H SER 272 lone 2 94 - 2 - HB3 ARG 94 - H SER 72 lone 2 94 - 2 - Peak 627 from n15no.peaks (3.79, 7.83, 117.17 ppm; 4.34 A): 6 out of 14 assignments used, quality = 0.94: HA PHE 70 + H SER 72 OK 58 94 - 61 - 6.9=25, 3.6/1066=19, 5.3/621=9, 6.1/630=8...(13) HA PHE 70 + H SER 272 OK 47 94 - 50 - 3.6/1066=16, 1513/4.6=8, 6.1/630=5, 5.3/621=4...(16) HA THR 68 + H SER 272 OK 34 83 - 41 - 2478/4.6=10, 1887/4.6=6, 1888/5.8=4, 1886/4.6=4...(14) HA THR 68 + H SER 72 OK 32 83 - 38 - 2478/4.6=9, 1887/4.7=6, 1886/4.7=4, 1888/6.4=4...(13) HA LYS 67 + H SER 72 OK 23 100 - 23 - 1979/7.0=6, 2189/7.6=3, 1985/7.9=3, 640/4.6=3...(9) HA LYS 67 + H SER 272 OK 22 100 - 22 - 1979/7.1=5, 1985/7.8=3, 2189/8.0=3, 640/4.6=3...(8) HD2 PRO 46 - H SER 272 lone 7 98 - 8 - 2611/5.1=2, 2610/5.1=2, 2.3/630=1 HD2 PRO 46 - H SER 72 lone 7 98 - 7 - 2611/5.2=2, 2610/5.2=2, 2.3/630=1 HB3 SER 63 - H SER 272 lone 5 100 - 5 - 2.8/629=1 HB3 SER 63 - H SER 72 lone 5 100 - 5 - HA SER 63 - H SER 272 lone 4 87 - 5 - HA SER 63 - H SER 72 lone 4 87 - 5 - HA3 GLY 99 - H SER 272 lone 1 63 - 1 - HA3 GLY 99 - H SER 72 lone 1 63 - 1 - Peak 628 from n15no.peaks (1.65, 7.83, 117.17 ppm; 4.53 A): 2 out of 12 assignments used, quality = 0.55: HG3 LYS 73 + H SER 72 OK 39 92 - 42 - 7.9=19, 408/4.6=11, 2282/6.3=6, 1135/6.4=4...(8) HG3 LYS 73 + H SER 272 OK 27 92 - 30 - 408/4.6=8, 477/5.8=7, 4.9/631=7, 1439/6.3=5...(9) HG2 LYS 67 - H SER 272 lone 7 83 - 8 - 4.1/627=2, 6.5/627=2, 3.7/629=2 HG2 LYS 67 - H SER 72 lone 7 83 - 8 - 4.1/627=2, 6.5/627=2, 3.7/629=1 HG3 LYS 76 - H SER 272 lone 5 63 - 7 - 408/4.6=2, 2282/6.3=2, 3.9/629=1 HG3 LYS 76 - H SER 72 lone 4 63 - 7 - 408/4.6=2, 2282/6.3=1 HD2 LYS 76 - H SER 272 lone 4 71 - 5 - 2682/6.3=2, 3.0/629=1 HB2 LEU 54 - H SER 272 lone 4 88 - 4 - 477/5.8=1 HD2 LYS 76 - H SER 72 lone 3 71 - 5 - 2682/6.3=2, 3.0/629=1 HB2 LEU 54 - H SER 72 lone 3 88 - 3 - HB2 PRO 46 - H SER 272 lone 2 68 - 3 - 2.3/630=1 HB2 PRO 46 - H SER 72 lone 2 68 - 3 - 2.3/630=1 Peak 629 from n15no.peaks (2.96, 7.83, 117.17 ppm; 4.45 A): 2 out of 20 assignments used, quality = 0.51: HB3 HIS 69 + H SER 272 OK 32 99 - 33 - 4.0/298=6, 7.6/1066=5, 1495/4.6=4, 2614/4.6=4...(12) HB3 HIS 69 + H SER 72 OK 28 99 - 28 - 4.0/298=6, 7.6/1066=5, 6.1/627=4, 2614/4.7=3...(9) HB2 HIS 75 - H SER 272 lone 9 100 - 9 - 2027/4.6=2, 2619/6.9=1, 2027/5.1=1, 1506/8.0=1 HB2 HIS 75 - H SER 72 lone 9 100 - 9 - 2027/4.7=2, 2619/6.9=1, 1506/7.6=1, 2027/5.2=1 HE3 LYS 67 - H SER 272 lone 8 90 - 8 - 3.7/628=2, 2678/3.6=1, 6.5/627=1 HE3 LYS 67 - H SER 72 lone 7 90 - 8 - 3.7/628=2, 6.5/627=1, 2678/3.6=1 HE3 LYS 76 - H SER 272 lone 5 100 - 5 - 3.9/628=1, 3.0/628=1 HE3 LYS 76 - H SER 72 lone 5 100 - 5 - 3.9/628=1 HG SER 63 - H SER 272 lone 5 100 - 5 - HB2 TYR 59 - H SER 272 lone 4 99 - 5 - 1495/4.6=1 HG SER 63 - H SER 72 lone 4 100 - 4 - HB2 TYR 59 - H SER 72 lone 4 99 - 4 - HD2 ARG 94 - H SER 272 lone 3 100 - 2 - HD2 ARG 94 - H SER 72 lone 2 100 - 2 - HE3 LYS 80 - H SER 272 lone 2 76 - 3 - HE3 LYS 80 - H SER 72 lone 2 76 - 3 - HD2 ARG 52 - H SER 272 lone 2 100 - 2 - HD2 ARG 58 - H SER 272 lone 2 92 - 2 - HD2 ARG 52 - H SER 72 lone 2 100 - 2 - HD2 ARG 58 - H SER 72 lone 2 92 - 2 - Peak 630 from n15no.peaks (2.08, 7.83, 117.17 ppm; 4.55 A): 2 out of 8 assignments used, quality = 0.99: * HB2 ARG 71 + H SER 72 OK 97 99 - 97 - 4.7=93, 3.8/1066=19, 3.0/621=18, 1.8/626=14...(10) HB2 ARG 71 + H SER 272 OK 64 99 - 65 - 3.8/1066=17, 1597/3.6=11, 1598/4.6=11, 2613/5.1=8...(15) HG3 PRO 46 - H SER 272 lone 6 90 - 7 - 2612/5.1=1, 2.3/627=1, 2613/5.1=1 HG3 PRO 46 - H SER 72 lone 6 90 - 6 - 2612/5.2=1, 2613/5.2=1, 2.3/627=1 HB3 GLN 89 - H SER 272 lone 3 92 - 3 - HB3 GLN 89 - H SER 72 lone 2 92 - 3 - HB3 GLU 93 - H SER 72 lone 2 73 - 2 - 2352/7.6=1 HB3 GLU 93 - H SER 272 lone 2 73 - 2 - Peak 631 from n15no.peaks (8.99, 7.83, 117.17 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 73 + H SER 72 OK 99 99 - 100 - 4.6=100 H LYS 73 + H SER 272 OK 52 99 - 53 - 2283/6.3=7, 402/3.0=6, 4.9/628=6, 7.6/1066=6...(19) Peak 635 from n15no.peaks (1.84, 7.20, 115.49 ppm; 3.30 A): 4 out of 12 assignments used, quality = 0.97: HG3 ARG 71 + H ARG 271 OK 62 100 - 63 - 1603=12, 1.8/1602=11, 3.0/2378=9, 3.0/638=8...(17) * HB3 ARG 71 + H ARG 71 OK 62 78 - 80 - 3.8=65, 3.0/1603=10, 3.0/1602=10, 4.7/1066=8...(9) HG3 ARG 71 + H ARG 71 OK 59 100 - 59 - 4.9=30, 1.8/1602=12, 2.8/647=9, 1600/3.8=7...(10) HB3 ARG 71 + H ARG 271 OK 47 78 - 61 - 1.8/638=11, 2378=9, 3.0/1603=9, 3.0/1602=9...(16) HB3 LEU 66 - H ARG 271 lone 3 73 - 5 - HB3 LEU 66 - H ARG 71 lone 3 73 - 5 - HB3 LEU 54 - H ARG 271 lone 2 90 - 2 - HB3 LEU 54 - H ARG 71 lone 2 90 - 2 - HB3 ARG 94 - H ARG 271 lone 1 70 - 1 - HB3 ARG 94 - H ARG 71 lone 1 70 - 1 - HG2 PRO 86 - H ARG 271 lone 0 65 - 0 - HG2 PRO 86 - H ARG 71 lone 0 65 - 0 - Peak 636 from n15no.peaks (7.85, 7.20, 115.49 ppm; 3.39 A): 2 out of 12 assignments used, quality = 0.71: * H SER 72 + H ARG 71 OK 49 78 - 63 - 4.6=39, 621/3.0=8, 5.2/1603=6, 630/3.8=6...(12) H SER 72 + H ARG 271 OK 44 78 - 56 - 1066=18, 3.6/637=7, 4.7/1598=6, 4.7/2378=6...(18) H LEU 79 - H ARG 271 lone 3 93 - 3 - 4.6/645=2 H LEU 79 - H ARG 71 lone 3 93 - 3 - 4.6/645=2 H ALA 39 - H ARG 271 lone 1 95 - 1 - H ALA 39 - H ARG 71 lone 1 95 - 1 - H SER 83 - H ARG 271 lone 1 100 - 1 - H SER 83 - H ARG 71 lone 1 100 - 1 - H LEU 82 - H ARG 271 lone 1 60 - 1 - H LEU 82 - H ARG 71 lone 1 60 - 1 - H VAL 102 - H ARG 71 lone 0 62 - 1 - H VAL 102 - H ARG 271 lone 0 62 - 1 - Peak 637 from n15no.peaks (4.42, 7.20, 115.49 ppm; 3.52 A): 2 out of 16 assignments used, quality = 0.99: * HA ARG 71 + H ARG 71 OK 98 98 - 100 - 3.0=100 HA ARG 71 + H ARG 271 OK 61 98 - 62 - 3.6/1066=11, 3.0/2378=10, 3.0/638=10, 3.9/1603=9...(17) HA PRO 46 - H ARG 271 lone 7 78 - 9 - 678/4.0=3, 38/4.9=3 HA PRO 46 - H ARG 71 lone 7 78 - 9 - 678/3.8=4, 38/4.9=3 HA ASP 74 - H ARG 71 lone 3 78 - 3 - HA ASP 74 - H ARG 271 lone 2 78 - 3 - HA PRO 37 - H ARG 71 lone 2 94 - 2 - HA PRO 37 - H ARG 271 lone 2 94 - 2 - HB3 SER 100 - H ARG 71 lone 2 90 - 2 - HB3 SER 100 - H ARG 271 lone 2 90 - 2 - HA SER 83 - H ARG 271 lone 1 95 - 1 - HA SER 83 - H ARG 71 lone 1 95 - 1 - HA PRO 86 - H ARG 271 lone 1 93 - 1 - HA PRO 86 - H ARG 71 lone 1 93 - 1 - HA GLU 90 - H ARG 271 lone 1 60 - 1 - HA GLU 90 - H ARG 71 lone 1 60 - 1 - Peak 638 from n15no.peaks (2.09, 7.20, 115.49 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ARG 71 + H ARG 71 OK 100 100 - 100 - 3.8=100 HB2 ARG 71 + H ARG 271 OK 81 100 - 81 - 1598=17, 1.8/2378=16, 3.0/1603=13, 3.0/1602=13...(20) HG3 PRO 46 - H ARG 271 lone 6 85 - 7 - 2612/4.9=1, 3.8/637=1 HG3 PRO 46 - H ARG 71 lone 6 85 - 7 - 2612/4.9=1 HB3 GLN 89 - H ARG 271 lone 2 98 - 2 - HB3 GLN 89 - H ARG 71 lone 2 98 - 2 - Peak 640 from n15no.peaks (3.79, 7.20, 115.49 ppm; 3.82 A): 3 out of 14 assignments used, quality = 0.99: * HA PHE 70 + H ARG 71 OK 94 94 - 100 - 3.6=100 HA PHE 70 + H ARG 271 OK 63 94 - 67 - 3.0/239=12, 1513=11, 3.0/1509=11, 1512/4.5=7...(24) HA THR 68 + H ARG 271 OK 45 82 - 55 - 2478=14, 3.6/645=7, 1887/4.0=5, 1886/4.0=4...(24) HA THR 68 - H ARG 71 OK 41 82 - 50 - 2478=13, 3.6/645=7, 1887/3.8=5, 6.8/239=4...(17) HA LYS 67 - H ARG 271 OK 39 100 - 40 - 1979/4.5=9, 4.8/2478=8, 2189/4.6=7, 1985/4.6=6...(12) HA LYS 67 - H ARG 71 OK 39 100 - 39 - 1979/4.3=10, 4.8/2478=7, 2189/4.4=7, 1985/4.6=6...(11) HB3 SER 63 - H ARG 271 lone 7 99 - 7 - 4.4/239=2, 1972/4.6=1 HB3 SER 63 - H ARG 71 lone 7 99 - 7 - 4.4/239=2, 1972/4.6=1 HA SER 63 - H ARG 271 lone 7 86 - 8 - 3.6/239=2, 1978/4.6=1 HD2 PRO 46 - H ARG 271 lone 7 98 - 7 - 2610/4.9=1, 2611/4.9=1, 3.6/637=1 HA SER 63 - H ARG 71 lone 7 86 - 8 - 3.6/239=2, 1978/4.6=1 HD2 PRO 46 - H ARG 71 lone 7 98 - 7 - 2610/4.9=1, 2611/4.9=1 HA3 GLY 99 - H ARG 71 lone 0 62 - 1 - HA3 GLY 99 - H ARG 271 lone 0 62 - 1 - Peak 642 from n15no.peaks (1.69, 7.20, 115.49 ppm; 3.83 A): 2 out of 18 assignments used, quality = 0.94: * HG2 ARG 71 + H ARG 71 OK 76 100 - 76 - 4.9=47, 1.8/1603=17, 1601/3.0=13, 2.8/647=13...(10) HG2 ARG 71 + H ARG 271 OK 75 100 - 75 - 1602=18, 1.8/1603=16, 3.0/2378=12, 3.0/638=11...(17) HD3 LYS 67 - H ARG 271 lone 9 99 - 10 - 7.5/2478=3, 5.2/640=2 HD3 LYS 67 - H ARG 71 lone 9 99 - 9 - 7.5/2478=3, 5.2/640=2 HG3 LYS 73 - H ARG 71 poor 8 75 - 11 - 7.9/1066=3, 2693/6.1=2, 1135/5.6=2, 7.7/646=1 HG3 LYS 73 - H ARG 271 poor 8 75 - 10 - 7.9/1066=3, 1135/6.1=2, 2693/6.4=2 HD3 LYS 80 - H ARG 271 lone 4 88 - 4 - 5.9/645=2 HD3 LYS 80 - H ARG 71 lone 4 88 - 4 - 5.9/645=2 HD3 LYS 76 - H ARG 271 lone 3 100 - 3 - HD3 LYS 76 - H ARG 71 lone 3 100 - 3 - HB2 LEU 54 - H ARG 271 lone 2 80 - 2 - HB2 LEU 54 - H ARG 71 lone 2 80 - 2 - HG3 LYS 76 - H ARG 271 lone 2 97 - 2 - HG3 LYS 76 - H ARG 71 lone 2 97 - 2 - HG3 ARG 94 - H ARG 71 lone 1 68 - 2 - HG3 ARG 94 - H ARG 271 lone 1 68 - 2 - HD3 LYS 77 - H ARG 271 lone 1 65 - 1 - HD3 LYS 77 - H ARG 71 lone 1 65 - 1 - Peak 643 from n15no.peaks (3.11, 7.20, 115.49 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.95: * HB3 PHE 70 + H ARG 71 OK 83 100 - 83 - 4.4=74, 4.1/239=11, 7.6/1066=4, 1507/3.8=3...(14) HB3 PHE 70 + H ARG 271 OK 68 100 - 68 - 1509=18, 3.0/1513=11, 4.1/239=10, 270/3.6=10...(22) HB3 PHE 60 - H ARG 271 OK 24 90 - 26 - 1742=14, 4.4/148=6, 270/3.6=2, 270/4.5=2 HB3 PHE 60 - H ARG 71 OK 22 90 - 24 - 1742=13, 4.4/148=5, 270/3.6=2, 270/4.3=2 Peak 645 from n15no.peaks (7.60, 7.20, 115.49 ppm; 4.38 A): 4 out of 4 assignments used, quality = 0.90: H HIS 69 + H ARG 271 OK 58 93 - 62 - 3.6/2478=14, 4.6/239=10, 1514/3.6=10, 491/4.6=7...(18) * H HIS 69 + H ARG 71 OK 57 93 - 62 - 7.8=18, 3.6/2478=13, 4.6/239=11, 1514/3.6=10...(15) H LYS 80 + H ARG 271 OK 26 100 - 26 - 552/4.9=5, 1514/3.6=4, 552/4.0=4, 549/4.9=3...(9) H LYS 80 + H ARG 71 OK 26 100 - 26 - 552/4.9=5, 552/3.8=4, 1514/3.6=4, 549/4.9=3...(9) Peak 646 from n15no.peaks (4.23, 7.20, 115.49 ppm; 4.27 A): 5 out of 18 assignments used, quality = 0.95: HA HIS 69 + H ARG 71 OK 50 80 - 63 - 6.4=29, 3.6/239=14, 2.9/645=10, 6.0/1509=8...(10) HB2 SER 72 + H ARG 71 OK 46 100 - 46 - 7.2=21, 4.1/1066=16, 8.1/1603=4, 8.1/1602=4...(9) HB3 SER 72 + H ARG 71 OK 46 99 - 46 - 7.2=21, 4.1/1066=16, 8.1/1603=4, 8.1/1602=4...(9) HA HIS 69 + H ARG 271 OK 45 80 - 56 - 3.6/239=13, 2.9/645=11, 5.4/2478=9, 5.3/1513=8...(15) HB2 SER 72 + H ARG 271 OK 37 100 - 37 - 4.1/1066=14, 6.4/637=4, 7.4/1598=4, 7.4/2378=4...(9) HB3 SER 72 - H ARG 271 OK 37 99 - 37 - 4.1/1066=14, 6.4/637=4, 7.4/1598=4, 7.4/2378=4...(9) HA ARG 94 - H ARG 271 lone 2 98 - 2 - HA ARG 94 - H ARG 71 lone 2 98 - 2 - HA GLN 89 - H ARG 271 lone 2 99 - 2 - HA GLN 89 - H ARG 71 lone 2 99 - 2 - HA ALA 95 - H ARG 271 lone 1 100 - 1 - HA ALA 95 - H ARG 71 lone 1 100 - 1 - HA VAL 84 - H ARG 271 lone 1 93 - 1 - HA VAL 84 - H ARG 71 lone 1 93 - 1 - HA CYS 56 - H ARG 271 lone 1 70 - 2 - HA CYS 56 - H ARG 71 lone 1 70 - 2 - HA ALA 92 - H ARG 271 lone 1 73 - 1 - HA ALA 92 - H ARG 71 lone 1 73 - 1 - Peak 647 from n15no.peaks (3.23, 7.20, 115.49 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.95: * HD3 ARG 71 + H ARG 71 OK 81 99 - 81 - 5.6=48, 2.8/1603=18, 2.8/1602=17, 452/3.8=16...(14) HD3 ARG 71 + H ARG 271 OK 72 99 - 73 - 2.8/1603=17, 2.8/1602=17, 3.7/2378=13, 3.7/1598=13...(17) HB3 CYS 56 - H ARG 271 lone 2 95 - 3 - HB3 CYS 56 - H ARG 71 lone 2 95 - 2 - Peak 650 from n15no.peaks (7.28, 7.26, 115.18 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: * H ARG 58 + H ARG 58 OK 87 87 - 100 Peak 651 from n15no.peaks (1.36, 7.26, 115.18 ppm; 3.80 A): 4 out of 8 assignments used, quality = 0.96: * HG3 ARG 58 + H ARG 58 OK 62 100 - 63 - 5.0=44, 1.8/657=15, 1920/4.7=6, 3.0/659=5...(7) HG3 ARG 58 + H ARG 258 OK 60 100 - 60 - 1.8/657=14, 3.0/1524=7, 2609/4.9=7, 3.0/654=7...(19) HB3 ARG 58 + H ARG 58 OK 54 61 - 89 - 4.0=82, 3.0/657=12, 6.0/653=6, 1525/4.7=6...(10) HB3 ARG 58 + H ARG 258 OK 39 61 - 63 - 3.0/657=12, 1.8/654=8, 1524=8, 1519/4.9=7...(21) HG LEU 79 - H ARG 258 lone 6 99 - 6 - 2609/4.9=1 HG LEU 79 - H ARG 58 lone 5 99 - 5 - 2609/5.0=1 HG2 ARG 94 - H ARG 258 lone 5 74 - 6 - 3.0/662=2 HG2 ARG 94 - H ARG 58 lone 4 74 - 6 - 3.0/662=2 Peak 653 from n15no.peaks (3.88, 7.26, 115.18 ppm; 3.50 A): 3 out of 14 assignments used, quality = 0.92: * HA ALA 57 + H ARG 58 OK 83 87 - 96 - 3.6=94, 2.9/1327=11, 6.2/656=3, 7.1/657=3...(9) HA ALA 57 + H ARG 258 OK 43 87 - 50 - 2141=11, 2.9/1327=9, 375/3.5=8, 2.1/2147=7...(15) HA THR 64 + H ARG 258 OK 11 67 - 16 - 3.2/664=8, 3.6/419=2, 5.4/1975=1 HA THR 64 - H ARG 58 poor 9 67 - 14 - 3.2/664=7, 3.6/419=2, 5.4/1975=1 HA LEU 79 - H ARG 258 lone 6 96 - 6 - HA LEU 79 - H ARG 58 lone 5 96 - 5 - HD3 PRO 37 - H ARG 258 lone 2 83 - 2 - HD2 PRO 37 - H ARG 258 lone 2 83 - 2 - HD2 PRO 37 - H ARG 58 lone 1 83 - 2 - HD3 PRO 37 - H ARG 58 lone 1 83 - 2 - HB2 SER 100 - H ARG 258 lone 1 56 - 2 - HB2 SER 100 - H ARG 58 lone 1 56 - 2 - HB3 SER 88 - H ARG 258 lone 1 100 - 1 - HB3 SER 88 - H ARG 58 lone 1 100 - 1 - Peak 654 from n15no.peaks (0.96, 7.26, 115.18 ppm; 4.06 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 58 + H ARG 58 OK 99 99 - 100 - 4.0=100 HB2 ARG 58 + H ARG 258 OK 72 99 - 72 - 3.0/657=13, 1.8/1524=10, 1527=9, 1520/4.9=9...(25) HG LEU 66 - H ARG 258 OK 21 69 - 30 - 2.1/1649=5, 2648=4, 3.0/1650=3, 3.7/1652=3...(9) HG LEU 66 - H ARG 58 OK 20 69 - 29 - 2.1/1649=5, 2648=4, 3.0/1650=3, 3.7/1652=3...(9) QD1 ILE 61 - H ARG 258 OK 17 79 - 21 - 7.5/663=4, 1100/3.6=3, 6.9/2275=2, 816/4.6=2...(6) QD1 LEU 54 - H ARG 258 OK 15 79 - 19 - 7.2/1528=5, 7.1/661=4, 8.4/656=2, 7.1/2243=2...(8) QD1 ILE 61 - H ARG 58 OK 14 79 - 18 - 7.5/663=4, 1100/4.0=2, 816/4.7=2, 6.9/2275=2 QD1 LEU 54 - H ARG 58 OK 13 79 - 17 - 7.2/1528=4, 7.1/661=4, 8.4/656=2, 7.1/2243=2...(7) QD1 LEU 50 - H ARG 258 lone 6 67 - 9 - 3.9/658=4 QD1 LEU 50 - H ARG 58 lone 6 67 - 9 - 3.9/658=3 QG2 VAL 84 - H ARG 258 lone 3 99 - 3 - QG2 VAL 84 - H ARG 58 lone 3 99 - 3 - Peak 655 from n15no.peaks (4.55, 7.26, 115.18 ppm; 4.10 A): 5 out of 6 assignments used, quality = 0.64: HA LEU 45 + H ARG 258 OK 29 99 - 30 - 3.8/662=7, 811/4.6=4, 1394/3.6=4, 1779/6.9=3...(10) HA LEU 45 + H ARG 58 OK 26 99 - 27 - 3.8/662=6, 811/4.7=4, 1779/6.9=3, 1394/4.0=3...(10) HA MET 98 + H ARG 258 OK 14 99 - 14 - 3.9/656=3, 1394/3.6=2, 1393/3.6=2, 811/4.6=1...(6) HA MET 98 + H ARG 58 OK 12 99 - 11 - 3.9/656=2, 1394/4.0=1, 1393/4.0=1, 811/4.7=1 HA TYR 101 + H ARG 258 OK 11 100 - 11 - 3.0/1802=2, 1393/3.6=1, 1394/3.6=1, 811/4.6=1 HA TYR 101 - H ARG 58 lone 10 100 - 10 - 3.0/1802=2, 811/4.7=1, 1393/4.0=1, 1394/4.0=1 Reference assignment not found: HA ARG 58 - H ARG 58 Peak 656 from n15no.peaks (2.66, 7.26, 115.18 ppm; 4.19 A): 3 out of 4 assignments used, quality = 0.66: * HB2 CYS 56 + H ARG 58 OK 38 69 - 55 - 7.6=17, 473/4.6=11, 6.2/653=7, 1.8/2342=6...(11) HB2 CYS 56 + H ARG 258 OK 37 69 - 54 - 4.4/1327=9, 473/4.6=7, 1521/3.6=7, 2018/4.9=7...(14) HG3 MET 98 + H ARG 258 OK 11 96 - 12 - 3.9/655=4, 1522/3.6=2, 1521/3.6=2, 2479/4.9=1 HG3 MET 98 - H ARG 58 lone 10 96 - 10 - 3.9/655=3, 2479/5.0=1, 1522/4.0=1, 473/4.6=1 Peak 657 from n15no.peaks (1.53, 7.26, 115.18 ppm; 4.34 A): 2 out of 4 assignments used, quality = 0.95: * HG2 ARG 58 + H ARG 58 OK 80 98 - 82 - 5.0=65, 1.8/651=12, 817/4.7=11, 3.0/651=8...(15) HG2 ARG 58 + H ARG 258 OK 77 98 - 79 - 1519/3.6=14, 1520/3.6=13, 1.8/651=11, 3.0/1524=9...(26) HG2 LYS 76 - H ARG 258 lone 1 64 - 2 - HG2 LYS 76 - H ARG 58 lone 1 64 - 2 - Peak 658 from n15no.peaks (4.17, 7.26, 115.18 ppm; 4.26 A): 0 out of 10 assignments used, low quality = 0.40: HA GLN 81 - H ARG 258 OK 13 77 - 17 - 471/4.6=5, 2654/3.5=3, 2425/4.6=2, 2653/3.6=2...(6) HA LEU 50 - H ARG 258 OK 13 92 - 14 - 471/4.6=4, 2654/3.5=3, 2653/3.6=2 HA GLN 81 - H ARG 58 OK 12 77 - 16 - 471/4.6=5, 2654/3.7=2, 2425/4.7=2, 2653/3.6=2 HA LEU 50 - H ARG 58 OK 11 92 - 12 - 471/4.6=4, 2654/3.7=2, 2653/3.6=2 HA GLU 93 - H ARG 258 lone 9 100 - 9 - 471/4.6=2, 2654/3.5=1, 2425/4.6=1 HA GLU 93 - H ARG 58 lone 8 100 - 8 - 471/4.6=2, 2654/3.7=1 HA3 GLY 47 - H ARG 258 lone 5 64 - 8 - 7.2/662=3, 8.2/655=2, 2554/6.9=1 HA3 GLY 47 - H ARG 58 lone 5 64 - 7 - 7.2/662=3, 8.2/655=2, 2554/6.9=1 HA GLU 91 - H ARG 258 lone 2 64 - 4 - HA GLU 91 - H ARG 58 lone 2 64 - 3 - Peak 659 from n15no.peaks (2.93, 7.26, 115.18 ppm; 3.97 A): 5 out of 10 assignments used, quality = 0.96: HD2 ARG 58 + H ARG 258 OK 53 90 - 59 - 3.0/657=13, 3.0/651=8, 3.5/1524=7, 3.5/654=6...(23) * HD2 ARG 58 + H ARG 58 OK 52 90 - 58 - 6.0=28, 3.0/657=13, 3.0/651=8, 3.5/651=6...(13) HB2 CYS 53 + H ARG 258 OK 47 99 - 48 - 1.8/661=13, 4.0/1528=11, 2243=6, 477/4.6=4...(13) HB2 CYS 53 + H ARG 58 OK 45 99 - 45 - 1.8/661=12, 4.0/1528=10, 2243=6, 477/4.6=4...(13) HB2 TYR 59 + H ARG 58 OK 33 77 - 43 - 6.9=19, 2291/4.7=9, 7.5/657=4, 8.6/653=3...(10) HB2 TYR 59 - H ARG 258 OK 31 77 - 41 - 2291/4.6=7, 4.0/660=5, 2287/7.0=4, 7.5/657=4...(17) HB3 ASP 62 - H ARG 258 OK 15 99 - 16 - 8.9/664=2, 4.4/660=2, 6.3/1975=2, 814/4.6=1...(6) HB3 ASP 62 - H ARG 58 OK 15 99 - 15 - 8.9/664=2, 4.4/660=2, 88/6.5=1, 6.3/1975=1...(7) HB3 HIS 69 - H ARG 258 lone 5 77 - 7 - 1942/663=1 HB3 HIS 69 - H ARG 58 lone 5 77 - 6 - 1942/663=1 Peak 660 from n15no.peaks (8.35, 7.26, 115.18 ppm; 4.34 A): 2 out of 8 assignments used, quality = 0.96: H TYR 59 + H ARG 58 OK 89 95 - 93 - 4.7=81, 811/3.0=13, 4.9/657=10, 1525/4.0=10...(17) H TYR 59 + H ARG 258 OK 66 95 - 70 - 4.9/657=10, 1527=8, 1525/3.6=8, 817/4.9=8...(22) H SER 63 - H ARG 258 OK 23 90 - 25 - 6.6/664=6, 3.0/1975=4, 1525/3.6=2, 1528/3.6=2...(8) H ALA 55 - H ARG 258 OK 21 61 - 34 - 801/4.6=7, 7.5/1528=5, 7.3/656=4, 7.8/661=3...(14) H SER 63 - H ARG 58 OK 21 90 - 23 - 6.6/664=5, 3.0/1975=4, 1525/4.0=2, 1528/4.0=2...(7) H ALA 55 - H ARG 58 OK 18 61 - 29 - 801/4.6=7, 7.5/1528=4, 7.3/656=4, 797/7.7=4...(10) HE1 HIS 69 - H ARG 258 OK 11 99 - 11 - 1525/3.6=1, 1528/3.6=1, 2362/4.9=1 HE1 HIS 69 - H ARG 58 lone 10 99 - 10 - 1525/4.0=1, 1528/4.0=1, 100/6.5=1 Peak 661 from n15no.peaks (2.78, 7.26, 115.18 ppm; 4.52 A): 2 out of 8 assignments used, quality = 0.59: HB3 CYS 53 + H ARG 258 OK 37 95 - 39 - 4.0/1528=14, 1.8/2243=8, 2247=7, 2253/7.7=5...(6) * HB3 CYS 53 + H ARG 58 OK 35 95 - 37 - 4.0/1528=13, 1.8/2243=8, 2247=7, 2253/7.7=4...(6) HB3 ASN 38 - H ARG 58 lone 6 98 - 6 - 1.8/1802=2 HB3 ASN 38 - H ARG 258 lone 5 98 - 5 - 1.8/1802=2 HG3 GLU 93 - H ARG 258 lone 2 59 - 4 - 3.8/658=3 HG3 GLU 93 - H ARG 58 lone 2 59 - 4 - 3.8/658=3 HB2 ASP 74 - H ARG 258 lone 1 77 - 1 - HB2 ASP 74 - H ARG 58 lone 1 77 - 1 - Peak 662 from n15no.peaks (3.21, 7.26, 115.18 ppm; 4.64 A): 0 out of 8 assignments used, low quality = 0.33: HD3 PRO 46 - H ARG 258 OK 19 92 - 21 - 3.8/655=9, 1775/6.9=3, 2547/6.9=2, 2546/5.6=2 HD3 PRO 46 - H ARG 58 OK 17 92 - 19 - 3.8/655=8, 1775/6.9=3, 2547/6.9=2, 2546/6.0=2 HD3 ARG 94 - H ARG 258 lone 6 90 - 6 - 8.1/658=1 HD3 ARG 94 - H ARG 58 lone 5 90 - 6 - HD3 ARG 78 - H ARG 258 lone 4 96 - 4 - HD3 ARG 78 - H ARG 58 lone 3 96 - 4 - HD3 ARG 71 - H ARG 258 lone 2 69 - 3 - 474/4.6=1 HD3 ARG 71 - H ARG 58 lone 2 69 - 3 - 474/4.6=1 Reference assignment not found: HB3 CYS 56 - H ARG 58 Peak 663 from n15no.peaks (6.74, 7.26, 115.18 ppm; 4.71 A): 2 out of 2 assignments used, quality = 0.73: QE PHE 60 + H ARG 258 OK 50 94 - 53 - 2475/3.6=13, 1523/3.6=13, 4.4/2275=5, 319/7.6=5...(22) QE PHE 60 + H ARG 58 OK 45 94 - 48 - 2475/4.0=12, 1523/4.0=12, 4.4/2275=5, 319/7.9=5...(20) Peak 664 from n15no.peaks (1.18, 7.26, 115.18 ppm; 5.02 A): 0 out of 2 assignments used, low quality = 0.33: QG2 THR 64 - H ARG 258 OK 19 99 - 19 - 4.3/419=4, 5.6/1975=3, 3.2/653=3, 6.5/1801=2...(8) QG2 THR 64 - H ARG 58 OK 17 99 - 17 - 4.3/419=3, 5.6/1975=3, 3.2/653=2, 6.5/1801=2...(7) Peak 665 from n15no.peaks (3.98, 7.85, 114.65 ppm; 3.40 A): 2 out of 8 assignments used, quality = 0.76: * HB3 SER 83 + H SER 83 OK 67 98 - 68 - 4.0=61, 2157/4.6=9, 2219/4.6=4, 7.3/669=2...(6) HB3 SER 83 + H SER 283 OK 26 98 - 27 - 2156=8, 3.0/666=5, 197/2.9=5, 2223/4.6=4...(9) HA ILE 61 - H SER 283 lone 3 87 - 3 - HA ILE 61 - H SER 83 lone 3 87 - 3 - HA2 GLY 49 - H SER 283 lone 2 86 - 2 - HA2 GLY 49 - H SER 83 lone 2 86 - 2 - HA3 GLY 97 - H SER 283 lone 0 65 - 0 - HA3 GLY 97 - H SER 83 lone 0 65 - 0 - Peak 666 from n15no.peaks (4.39, 7.85, 114.65 ppm; 3.46 A): 1 out of 10 assignments used, quality = 0.94: * HA SER 83 + H SER 83 OK 94 94 - 100 - 2.9=100 HA SER 83 - H SER 283 OK 28 94 - 30 - 3.0/665=7, 2218=5, 197/4.0=4, 2220/4.6=3...(12) HA PRO 86 - H SER 83 lone 4 96 - 4 - 557/4.6=2 HA PRO 86 - H SER 283 lone 3 96 - 3 - HA PRO 46 - H SER 283 lone 1 99 - 1 - HA PRO 46 - H SER 83 lone 1 99 - 1 - HA ASP 74 - H SER 283 lone 1 99 - 1 - HA ASP 74 - H SER 83 lone 1 99 - 1 - HA GLU 90 - H SER 283 lone 1 98 - 1 - HA GLU 90 - H SER 83 lone 1 98 - 1 - Peak 667 from n15no.peaks (1.75, 7.85, 114.65 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.80: HG LEU 82 + H SER 83 OK 68 99 - 69 - 5.4=38, 1682/3.6=16, 2.1/669=14, 532/4.6=10...(9) HG LEU 82 + H SER 283 OK 39 99 - 40 - 2.1/669=8, 1682/3.6=8, 532/4.6=8, 3.7/668=6...(11) HG LEU 54 - H SER 283 lone 8 93 - 9 - 1682/3.6=2, 532/4.6=2, 2529/5.2=1, 561/4.6=1 HG LEU 54 - H SER 83 lone 8 93 - 9 - 1682/3.6=2, 532/4.6=2, 2529/5.1=1, 561/4.6=1 HD3 LYS 73 - H SER 283 lone 1 80 - 1 - HD3 LYS 73 - H SER 83 lone 1 80 - 1 - Reference assignment not found: HB3 LEU 82 - H SER 83 Peak 668 from n15no.peaks (4.28, 7.85, 114.65 ppm; 3.84 A): 2 out of 10 assignments used, quality = 0.95: * HA LEU 82 + H SER 83 OK 93 93 - 100 - 3.6=100 HA LEU 82 + H SER 283 OK 35 93 - 38 - 3.7/667=7, 4.1/669=5, 2344/4.6=5, 3.0/671=5...(12) HA VAL 102 - H SER 283 lone 5 97 - 5 - 2222=2 HA VAL 102 - H SER 83 lone 5 97 - 5 - 2222=2 HA GLU 40 - H SER 283 lone 5 87 - 5 - 288/4.6=2 HA GLU 40 - H SER 83 lone 5 87 - 5 - 288/4.6=2 HA ALA 39 - H SER 283 lone 2 63 - 4 - 2316=1, 2317/4.6=1 HA ALA 39 - H SER 83 lone 2 63 - 4 - 2316=1, 2317/4.6=1 HA PRO 43 - H SER 283 lone 2 95 - 2 - HA PRO 43 - H SER 83 lone 2 95 - 2 - Peak 669 from n15no.peaks (0.92, 7.85, 114.65 ppm; 4.28 A): 4 out of 8 assignments used, quality = 0.90: * QD2 LEU 82 + H SER 83 OK 77 94 - 82 - 5.1=59, 2.1/667=22, 2527/3.6=18, 3.1/671=12...(8) QD2 LEU 82 + H SER 283 OK 44 94 - 47 - 2.1/667=12, 2527/3.6=9, 2525/4.6=7, 3.1/671=6...(11) QD1 LEU 50 + H SER 283 OK 14 86 - 16 - 1368/4.6=8, 1368/4.8=4, 1686/4.6=2 QD1 LEU 50 + H SER 83 OK 13 86 - 15 - 1368/4.6=7, 1368/5.4=3, 1686/4.6=2 QD1 ILE 61 - H SER 283 lone 6 75 - 8 - 2162/2.9=2, 2161/5.8=2, ~2634=1 QD1 ILE 61 - H SER 83 lone 6 75 - 8 - 2162/2.9=2, 2161/6.4=2, ~2634=1 HG LEU 66 - H SER 83 lone 1 84 - 1 - HG LEU 66 - H SER 283 lone 1 84 - 1 - Peak 670 from n15no.peaks (4.13, 7.85, 114.65 ppm; 4.35 A): 6 out of 20 assignments used, quality = 0.83: * HA GLN 81 + H SER 83 OK 44 93 - 47 - 6.9=25, 6.4/669=7, 6.4/671=6, 7.6/667=5...(9) HA GLN 81 + H SER 283 OK 28 93 - 30 - 5.4/668=4, 6.4/669=4, 2424/4.6=3, 2528/5.2=3...(11) HA LYS 80 + H SER 83 OK 25 98 - 25 - 8.9/667=3, 8.6/669=3, 538/4.6=3, 8.5/671=3...(11) HA LYS 80 + H SER 283 OK 23 98 - 24 - 2580/7.7=3, 5.4/2169=2, 3.0/1288=2, 5.8/671=2...(13) HA ARG 78 + H SER 83 OK 14 95 - 15 - 5.4/2169=2, 6.6/671=2, 3.0/1244=1, 3.0/2334=1 HA ARG 78 + H SER 283 OK 13 95 - 14 - 5.4/2169=2, 6.6/671=2, 3.0/1244=1, 3.0/2334=1 HA LEU 54 - H SER 283 lone 8 99 - 8 - 2424/4.6=3, 4.3/667=2, 2528/5.2=1 HA LEU 54 - H SER 83 lone 8 99 - 8 - 2424/4.6=3, 4.3/667=2, 2528/5.1=1 HB THR 64 - H SER 283 lone 6 99 - 6 - 2180/3.6=2 HB THR 64 - H SER 83 lone 6 99 - 6 - 2180/3.6=2 HA ALA 55 - H SER 283 lone 5 99 - 5 - 1498/4.6=2 HA LEU 50 - H SER 283 lone 5 80 - 6 - 3.9/669=2 HA ALA 55 - H SER 83 lone 5 99 - 5 - 1498/4.6=2 HA GLU 91 - H SER 283 lone 5 97 - 5 - 2424/4.6=1, 2589/7.1=1 HA LEU 50 - H SER 83 lone 5 80 - 6 - 3.9/669=2 HA GLU 91 - H SER 83 lone 5 97 - 5 - 2424/4.6=1 HB THR 68 - H SER 83 lone 3 99 - 3 - HB THR 68 - H SER 283 lone 3 99 - 3 - HA HIS 75 - H SER 83 lone 2 70 - 2 - HA HIS 75 - H SER 283 lone 2 70 - 2 - Peak 671 from n15no.peaks (1.60, 7.85, 114.65 ppm; 4.39 A): 2 out of 12 assignments used, quality = 0.95: * HB2 LEU 82 + H SER 83 OK 90 99 - 92 - 4.6=85, 3.0/667=20, 3.1/669=15, 534/4.6=10...(6) HB2 LEU 82 + H SER 283 OK 47 99 - 48 - 3.0/667=11, 3.1/669=9, 3.0/668=8, 1681/3.6=7...(11) HB3 LEU 79 - H SER 83 OK 30 98 - 31 - 1659=5, 3.0/2169=4, 1681/3.6=4, 1.8/1661=3...(11) HB3 LEU 79 - H SER 283 OK 29 98 - 30 - 1659=5, 3.0/2169=4, 1681/3.6=3, 1.8/1661=3...(10) HG LEU 50 - H SER 283 lone 6 87 - 6 - 2.1/669=3 HG LEU 50 - H SER 83 lone 5 87 - 6 - 2.1/669=3 HB2 ARG 52 - H SER 283 lone 4 96 - 4 - 2530/5.2=1 HB2 ARG 52 - H SER 83 lone 4 96 - 4 - 2530/5.1=1 HG3 LYS 77 - H SER 83 lone 2 63 - 4 - HG3 LYS 77 - H SER 283 lone 2 63 - 4 - HB2 PRO 46 - H SER 283 lone 1 57 - 2 - HB2 PRO 46 - H SER 83 lone 1 57 - 2 - Peak 673 from n15no.peaks (8.26, 7.85, 114.65 ppm; 4.46 A): 0 out of 0 assignments used, low quality = 0.00: Peak 675 from n15no.peaks (4.50, 8.13, 114.22 ppm; 3.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 676 from n15no.peaks (8.16, 8.13, 114.22 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 677 from n15no.peaks (4.29, 8.13, 114.22 ppm; 4.58 A): 0 out of 0 assignments used, low quality = 0.00: Peak 678 from n15no.peaks (1.26, 8.13, 114.22 ppm; 5.01 A): 0 out of 0 assignments used, low quality = 0.00: Peak 679 from n15no.peaks (2.92, 8.33, 113.76 ppm; 3.34 A): 2 out of 8 assignments used, quality = 0.67: * HB3 ASP 62 + H SER 63 OK 58 97 - 59 - 4.4=43, 2.9/680=17, 875/4.6=7, 8.1/684=2...(6) HB3 ASP 62 + H SER 263 OK 23 97 - 23 - 2.9/680=6, 383/3.6=4, 875/4.6=3, 3.8/1331=3...(8) HB2 CYS 53 - H SER 263 lone 7 99 - 7 - 383/3.6=1, 1882/6.2=1 HB2 CYS 53 - H SER 63 lone 7 99 - 7 - 383/3.6=1, 1882/6.5=1, 875/4.6=1 HD2 ARG 58 - H SER 263 lone 6 71 - 9 - 3.5/1525=1, 3.5/1528=1, 3.0/1920=1, 3.0/2362=1 HD2 ARG 58 - H SER 63 lone 6 71 - 8 - 3.5/1525=1, 3.5/1528=1 HB3 ASP 74 - H SER 263 lone 2 66 - 3 - 6.9/2674=1 HB3 ASP 74 - H SER 63 lone 2 66 - 3 - 6.9/2674=1 Peak 680 from n15no.peaks (4.09, 8.33, 113.76 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.94: * HA ASP 62 + H SER 63 OK 92 97 - 95 - 3.6=93, 2.9/679=15, 2.9/1331=6, 6.9/684=3...(7) HA ASP 62 + H SER 263 OK 31 97 - 33 - 2146=8, 2.9/679=6, 2145/4.6=6, 2.9/1331=4...(11) HA HIS 75 - H SER 263 lone 4 71 - 6 - 3.0/2674=3 HA2 GLY 47 - H SER 263 lone 4 99 - 4 - 2555/7.1=1, 876/4.6=1 HA HIS 75 - H SER 63 lone 4 71 - 6 - 3.0/2674=3 HA2 GLY 47 - H SER 63 lone 4 99 - 4 - 2555/7.1=1 Peak 681 from n15no.peaks (8.34, 8.33, 113.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H SER 63 + H SER 63 OK 98 98 - 100 Peak 682 from n15no.peaks (3.81, 8.33, 113.76 ppm; 3.49 A): 1 out of 12 assignments used, quality = 0.97: * HA SER 63 + H SER 63 OK 97 97 - 100 - 3.0=100 HA SER 63 - H SER 263 OK 35 97 - 36 - 3.0/683=6, 1976=6, 3.6/684=5, 147/4.0=5...(12) HA PHE 70 - H SER 263 lone 6 93 - 7 - 3.0/684=2, 1515/4.6=1 HA LYS 67 - H SER 263 lone 6 78 - 8 - ~1977=4 HA PHE 70 - H SER 63 lone 6 93 - 6 - 3.0/684=2, 1515/4.6=1 HA LYS 67 - H SER 63 lone 6 78 - 7 - ~1977=4 HA THR 68 - H SER 63 lone 4 98 - 4 - HA THR 68 - H SER 263 lone 4 98 - 4 - HA3 GLY 48 - H SER 263 lone 2 88 - 3 - HA3 GLY 48 - H SER 63 lone 2 88 - 3 - HA3 GLY 99 - H SER 263 lone 1 99 - 1 - HA3 GLY 99 - H SER 63 lone 1 99 - 1 - Peak 683 from n15no.peaks (3.93, 8.33, 113.76 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.96: * HB2 SER 63 + H SER 63 OK 92 92 - 100 - 4.1=100 HB2 SER 63 + H SER 263 OK 44 92 - 48 - 1970=11, 147/3.0=9, 3.0/682=7, 4.4/684=6...(12) HA ALA 57 - H SER 263 poor 6 58 - 10 - 3.6/660=2, 6.0/1525=1, 147/3.0=1, 6.0/1528=1 HA ALA 57 - H SER 63 lone 5 58 - 9 - 3.6/660=2, 6.0/1525=1, 147/3.0=1 Peak 684 from n15no.peaks (7.91, 8.33, 113.76 ppm; 3.96 A): 4 out of 6 assignments used, quality = 0.88: * H THR 64 + H SER 63 OK 74 97 - 76 - 4.6=62, 249/4.1=11, 6.9/680=6, 242/6.6=6...(10) H THR 64 + H SER 263 OK 41 97 - 42 - 245=9, 3.6/682=6, 4.4/683=6, 249/4.0=6...(15) H PHE 70 + H SER 263 OK 13 99 - 13 - 245=3, 249/4.0=2, 1972/4.0=2, 1978/3.0=2 H PHE 70 + H SER 63 OK 12 99 - 12 - 245=3, 249/4.1=2, 1978/3.0=2, 1972/4.1=2 H GLY 49 - H SER 263 lone 5 99 - 5 - 864/3.0=1 H GLY 49 - H SER 63 lone 5 99 - 5 - 864/3.0=1 Peak 685 from n15no.peaks (8.08, 8.33, 113.76 ppm; 4.84 A): 2 out of 4 assignments used, quality = 0.50: HE1 HIS 51 + H SER 263 OK 30 89 - 34 - 55/4.0=15, 1973/4.0=12, 56/3.0=8, 55/1970=2 HE1 HIS 51 + H SER 63 OK 29 89 - 32 - 55/4.1=14, 1973/4.1=11, 56/3.0=8, 55/1970=2 H PHE 41 - H SER 263 lone 1 76 - 1 - H PHE 41 - H SER 63 lone 1 76 - 1 - Peak 686 from n15no.peaks (8.13, 8.11, 108.71 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H GLY 48 + H GLY 48 OK 98 98 - 100 Peak 687 from n15no.peaks (3.81, 8.11, 108.71 ppm; 3.34 A): 4 out of 16 assignments used, quality = 0.88: * HA3 GLY 48 + H GLY 48 OK 78 78 - 100 - 3.0=100 HA3 GLY 48 + H GLY 248 OK 31 78 - 40 - 1.8/688=9, 3.5/689=7, 5.3/694=4, 5.0/693=4...(13) HD2 PRO 46 + H GLY 48 OK 11 62 - 18 - 3.6/696=6, 8.6=6, 5.6/691=6, 5.3/2007=1 HD2 PRO 46 + H GLY 248 OK 10 62 - 17 - 3.6/696=6, 5.6/691=4, 7.2/693=2, 2060/8.6=2...(8) HA THR 68 - H GLY 248 lone 6 100 - 6 - 1889/6.0=1 HA THR 68 - H GLY 48 lone 6 100 - 6 - 1889/6.1=1 HA PHE 70 - H GLY 248 lone 3 99 - 3 - 3.0/689=1 HA SER 63 - H GLY 248 lone 3 100 - 3 - HA PHE 70 - H GLY 48 lone 3 99 - 3 - HA SER 63 - H GLY 48 lone 3 100 - 3 - HA LYS 67 - H GLY 248 lone 2 91 - 2 - HA LYS 67 - H GLY 48 lone 2 91 - 2 - HA3 GLY 99 - H GLY 248 lone 2 98 - 2 - HA3 GLY 99 - H GLY 48 lone 2 98 - 2 - HB3 SER 63 - H GLY 248 lone 1 73 - 2 - HB3 SER 63 - H GLY 48 lone 1 73 - 1 - Peak 688 from n15no.peaks (3.56, 8.11, 108.71 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 48 + H GLY 48 OK 100 100 - 100 - 3.0=100 HA2 GLY 48 - H GLY 248 OK 43 100 - 44 - 3.5/689=9, 1.8/687=7, 5.3/694=5, 5.0/693=4...(16) HA2 GLY 99 - H GLY 248 lone 2 99 - 2 - HA2 GLY 99 - H GLY 48 lone 2 99 - 2 - Peak 689 from n15no.peaks (7.93, 8.11, 108.71 ppm; 3.64 A): 2 out of 8 assignments used, quality = 0.60: * H GLY 49 + H GLY 48 OK 41 73 - 57 - 4.7=48, 3.0/694=9, 7.5/691=3, 598/7.6=2 H GLY 49 + H GLY 248 OK 32 73 - 44 - 3.0/694=9, 3.5/688=7, 862=7, 2600/2.9=5...(13) H PHE 70 - H GLY 248 lone 4 78 - 5 - H PHE 70 - H GLY 48 lone 3 78 - 4 - H THR 64 - H GLY 248 lone 3 65 - 4 - H THR 64 - H GLY 48 lone 3 65 - 4 - H GLN 81 - H GLY 248 lone 1 91 - 1 - H GLN 81 - H GLY 48 lone 1 91 - 1 - Peak 690 from n15no.peaks (8.28, 8.11, 108.71 ppm; 3.96 A): 0 out of 6 assignments used, low quality = 0.00: H LYS 77 - H GLY 248 poor 8 78 - 11 - 834/3.6=7, 833/7.0=1 H LYS 77 - H GLY 48 lone 7 78 - 9 - 834/3.6=7, 833/7.0=1 H ASP 44 - H GLY 48 lone 3 57 - 5 - 8.8/696=2, 7.2/2007=1 H ASP 44 - H GLY 248 lone 3 57 - 5 - 8.8/696=2, 7.2/2007=1 HE1 HIS 75 - H GLY 48 lone 0 91 - 1 - HE1 HIS 75 - H GLY 248 lone 0 91 - 1 - Peak 691 from n15no.peaks (9.32, 8.11, 108.71 ppm; 3.98 A): 2 out of 4 assignments used, quality = 0.84: * H GLY 47 + H GLY 48 OK 69 95 - 73 - 4.6=67, 3.6/696=9, 7.5/689=4, 707/6.1=3...(6) H GLY 47 + H GLY 248 OK 48 95 - 50 - 3.0/693=9, 2409/3.6=9, 2075/3.6=9, 3.0/692=8...(14) H LEU 54 - H GLY 248 lone 2 94 - 2 - H LEU 54 - H GLY 48 lone 2 94 - 2 - Peak 692 from n15no.peaks (4.18, 8.11, 108.71 ppm; 4.09 A): 2 out of 10 assignments used, quality = 0.96: * HA3 GLY 47 + H GLY 48 OK 91 91 - 100 - 3.6=100 HA3 GLY 47 + H GLY 248 OK 48 91 - 53 - 3.0/691=12, 1.8/693=12, 704/4.6=7, 2412/3.6=7...(12) HA LEU 50 - H GLY 248 OK 12 68 - 18 - 5.0/694=7, 6.3/689=5, ~2659=2, 8.2/688=2...(6) HA LEU 50 - H GLY 48 OK 12 68 - 17 - 5.0/694=7, 6.3/689=6, ~2659=3, 3.9/2386=1 HA GLU 93 - H GLY 248 lone 1 95 - 1 - HA CYS 56 - H GLY 248 lone 1 82 - 1 - HA GLU 93 - H GLY 48 lone 1 95 - 1 - HA CYS 56 - H GLY 48 lone 1 82 - 1 - HA ALA 92 - H GLY 248 lone 1 80 - 1 - HA ALA 92 - H GLY 48 lone 1 80 - 1 - Peak 693 from n15no.peaks (4.07, 8.11, 108.71 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.94: * HA2 GLY 47 + H GLY 48 OK 90 90 - 100 - 3.6=100 HA2 GLY 47 + H GLY 248 OK 44 90 - 49 - 3.0/691=12, 1.8/692=10, 705/4.6=7, 5.0/688=6...(12) HA ASP 62 - H GLY 248 lone 3 65 - 5 - 5.4/694=2 HA ASP 62 - H GLY 48 lone 3 65 - 5 - 5.4/694=2 Peak 694 from n15no.peaks (3.95, 8.11, 108.71 ppm; 4.07 A): 4 out of 4 assignments used, quality = 0.86: HA2 GLY 49 + H GLY 48 OK 54 96 - 56 - 6.1=30, 3.0/689=16, 2413/3.6=9, 2555/3.6=9...(7) HA2 GLY 49 + H GLY 248 OK 53 96 - 55 - 3.0/689=12, 2413/3.6=8, 2555/3.6=8, 861/4.6=7...(17) HA ILE 61 + H GLY 248 OK 19 95 - 20 - 2555/3.6=5, 2413/3.6=5, 707/4.6=3, 861/4.6=2 HA ILE 61 + H GLY 48 OK 18 95 - 18 - 2555/3.6=5, 2413/3.6=5, 707/4.6=3, 861/4.7=2 Peak 696 from n15no.peaks (4.39, 8.11, 108.71 ppm; 4.42 A): 2 out of 10 assignments used, quality = 0.73: * HA PRO 46 + H GLY 48 OK 52 100 - 52 - 7.0=25, 3.6/691=18, 2078/3.6=12, 871/4.7=4...(6) HA PRO 46 + H GLY 248 OK 45 100 - 45 - 3.6/691=12, 2078/3.6=7, 5.2/693=7, 5.2/692=6...(13) HA ASP 74 - H GLY 248 lone 5 100 - 5 - 2078/3.6=2, 833/690=1 HA ASP 74 - H GLY 48 lone 5 100 - 5 - 2078/3.6=2, 833/690=1 HA SER 83 - H GLY 248 lone 4 97 - 4 - HA SER 83 - H GLY 48 lone 3 97 - 3 - HA GLU 90 - H GLY 248 lone 3 99 - 3 - HA GLU 90 - H GLY 48 lone 3 99 - 3 - HA PRO 86 - H GLY 248 lone 3 98 - 3 - HA PRO 86 - H GLY 48 lone 3 98 - 3 - Peak 697 from n15no.peaks (5.47, 8.11, 108.71 ppm; 4.89 A): 0 out of 0 assignments used, low quality = 0.00: Peak 700 from n15no.peaks (7.33, 8.11, 108.71 ppm; 4.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 701 from n15no.peaks (9.32, 9.31, 113.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * H GLY 47 + H GLY 47 OK 94 94 - 100 Peak 702 from n15no.peaks (4.39, 9.31, 113.97 ppm; 3.72 A): 1 out of 10 assignments used, quality = 0.99: * HA PRO 46 + H GLY 47 OK 99 99 - 100 - 3.6=100 HA PRO 46 - H GLY 247 OK 33 99 - 34 - 2078/3.0=6, 696/4.6=5, 5.2/2075=5, 5.2/2409=5...(9) HA SER 83 - H GLY 47 lone 5 92 - 5 - 6.4/708=3 HA SER 83 - H GLY 247 lone 5 92 - 5 - 6.4/708=3 HA ASP 74 - H GLY 247 lone 4 99 - 4 - 2078/3.0=1 HA ASP 74 - H GLY 47 lone 4 99 - 4 - 2078/3.0=1 HA PRO 86 - H GLY 247 lone 4 94 - 4 - 8.8/708=1, 3.6/706=1 HA PRO 86 - H GLY 47 lone 4 94 - 4 - 8.8/708=1, 3.6/706=1 HA GLU 90 - H GLY 247 lone 3 100 - 3 - HA GLU 90 - H GLY 47 lone 3 100 - 3 - Peak 703 from n15no.peaks (4.13, 9.31, 113.97 ppm; 4.25 A): 0 out of 20 assignments used, low quality = 0.00: HB THR 68 - H GLY 247 lone 8 99 - 8 - ~52=5 HB THR 68 - H GLY 47 lone 7 99 - 7 - ~52=5 HA LEU 54 - H GLY 247 lone 6 98 - 6 - 3.0/1641=1, 3.6/798=1 HA HIS 75 - H GLY 247 lone 6 92 - 7 - ~526=2, 2570/5.0=2, ~520=1 HA HIS 75 - H GLY 47 lone 6 92 - 7 - ~526=2, 2570/5.0=2, ~520=1 HA LEU 54 - H GLY 47 lone 6 98 - 6 - 3.6/798=1, 3.0/1641=1 HA ARG 78 - H GLY 47 lone 4 100 - 4 - 2522/5.6=2, 2589/3.9=1 HA ARG 78 - H GLY 247 lone 4 100 - 4 - 2522/5.6=2, 2589/4.0=1 HA LEU 50 - H GLY 247 lone 4 60 - 7 - 5.0/707=6 HA ALA 55 - H GLY 247 lone 4 96 - 4 - 3.0/798=1 HA ALA 55 - H GLY 47 lone 4 96 - 4 - 3.0/798=1 HA LEU 50 - H GLY 47 lone 4 60 - 7 - 5.0/707=5 HB THR 64 - H GLY 247 lone 3 99 - 3 - ~2630=1 HB THR 64 - H GLY 47 lone 3 99 - 3 - ~2630=1 HA GLU 91 - H GLY 247 lone 2 90 - 2 - HA GLU 91 - H GLY 47 lone 2 90 - 2 - HA GLN 81 - H GLY 247 lone 2 80 - 2 - HA GLN 81 - H GLY 47 lone 2 80 - 2 - HA LYS 80 - H GLY 47 lone 1 100 - 1 - HA LYS 80 - H GLY 247 lone 1 100 - 1 - Peak 704 from n15no.peaks (4.19, 9.31, 113.97 ppm; 4.09 A): 2 out of 8 assignments used, quality = 0.99: * HA3 GLY 47 + H GLY 47 OK 98 98 - 100 - 3.0=100 HA3 GLY 47 + H GLY 247 OK 57 98 - 58 - 2409=16, 1.8/705=13, 3.6/691=10, 2412/3.0=8...(12) HA CYS 56 - H GLY 247 lone 3 94 - 3 - HA CYS 56 - H GLY 47 lone 3 94 - 3 - HA ALA 92 - H GLY 247 lone 1 93 - 1 - HA ALA 92 - H GLY 47 lone 1 93 - 1 - HA GLU 93 - H GLY 247 lone 1 84 - 1 - HA GLU 93 - H GLY 47 lone 1 84 - 1 - Peak 705 from n15no.peaks (4.07, 9.31, 113.97 ppm; 4.12 A): 2 out of 4 assignments used, quality = 0.94: * HA2 GLY 47 + H GLY 47 OK 88 88 - 100 - 3.0=100 HA2 GLY 47 + H GLY 247 OK 51 88 - 58 - 1.8/704=13, 2075=12, 3.6/691=11, 693/4.6=7...(13) HA ASP 62 - H GLY 247 lone 4 62 - 6 - 5.4/707=3, ~876=1, 2412/3.0=1 HA ASP 62 - H GLY 47 lone 4 62 - 6 - 5.4/707=3 Peak 706 from n15no.peaks (8.13, 9.31, 113.97 ppm; 4.70 A): 2 out of 14 assignments used, quality = 0.96: * H GLY 48 + H GLY 47 OK 90 90 - 100 - 4.6=100 H GLY 48 + H GLY 247 OK 57 90 - 64 - 691=16, 3.6/2075=12, 3.6/2409=12, 693/3.0=10...(14) H TYR 87 - H GLY 247 OK 21 98 - 21 - 257/5.0=7, 251/3.5=5, 254/4.0=4, 2074/3.0=2 H TYR 87 - H GLY 47 OK 20 98 - 20 - 257/5.0=7, 251/3.6=5, 254/3.9=3, 2074/3.0=2 H MET 98 - H GLY 247 OK 19 97 - 19 - 267/5.0=11, 3.9/708=2, 2074/3.0=2, 2073/3.0=2 H MET 98 - H GLY 47 OK 18 97 - 19 - 267/5.0=11, 3.9/708=2, 2074/3.0=2, 2073/3.0=1 H ASP 42 - H GLY 247 OK 17 90 - 19 - 1560/6.0=7, 504/7.7=4, 2074/3.0=2, 501/6.0=2...(6) H ASP 42 - H GLY 47 OK 17 90 - 19 - 1560/6.3=6, 504/7.3=4, 2074/3.0=2, 2073/3.0=2...(6) H THR 68 - H GLY 247 OK 12 98 - 12 - 3.9/703=3, 857/4.0=2, 2073/3.0=2, 2074/3.0=1 H THR 68 - H GLY 47 OK 12 98 - 12 - 3.9/703=3, 857/3.9=2, 2073/3.0=2, 2074/3.0=1 H ALA 95 - H GLY 247 lone 5 99 - 5 - 60/4.0=2 H ALA 95 - H GLY 47 lone 5 99 - 5 - 60/3.9=2 H SER 100 - H GLY 247 lone 3 98 - 3 - H SER 100 - H GLY 47 lone 3 98 - 3 - Peak 707 from n15no.peaks (3.95, 9.31, 113.97 ppm; 4.85 A): 4 out of 4 assignments used, quality = 0.82: HA2 GLY 49 + H GLY 247 OK 45 88 - 51 - 2413/3.0=12, 2555/3.0=12, 694/4.6=10, 6.1/691=8...(11) HA2 GLY 49 + H GLY 47 OK 40 88 - 46 - 2413/3.0=13, 2555/3.0=13, 6.1/691=11, 2000/7.3=6...(10) HA ILE 61 + H GLY 247 OK 26 86 - 30 - 2555/3.0=8, 2413/3.0=8, 694/4.6=4, ~2636=2...(10) HA ILE 61 + H GLY 47 OK 25 86 - 29 - 2555/3.0=8, 2413/3.0=8, 694/4.6=4, ~2636=2...(9) Peak 708 from n15no.peaks (2.19, 9.31, 113.97 ppm; 4.62 A): 0 out of 6 assignments used, low quality = 0.00: HB VAL 84 - H GLY 47 poor 9 90 - 10 - ~112=5, ~93=4 HB VAL 84 - H GLY 247 poor 9 90 - 10 - ~112=5, ~93=4 HB3 MET 98 - H GLY 247 lone 2 80 - 3 - 3.9/706=2 HB3 MET 98 - H GLY 47 lone 2 80 - 3 - 3.9/706=2 HG3 GLU 40 - H GLY 247 lone 2 99 - 2 - HG3 GLU 40 - H GLY 47 lone 2 99 - 2 - Reference assignment not found: HB3 PRO 46 - H GLY 47 Peak 711 from n15no.peaks (7.25, 7.25, 122.57 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H LEU 66 + H LEU 66 OK 99 99 - 100 Peak 712 from n15no.peaks (1.86, 7.25, 122.57 ppm; 3.55 A): 2 out of 16 assignments used, quality = 0.96: * HB3 LEU 66 + H LEU 66 OK 83 97 - 85 - 4.1=66, 1.8/713=14, 3.1/722=10, 4.2/714=9...(13) HB3 LEU 66 + H LEU 266 OK 75 97 - 77 - 1.8/713=13, 3.0/720=11, 3.1/722=10, 4.2/714=9...(27) HB3 LEU 54 - H LEU 266 OK 24 96 - 25 - 3.1/1518=7, 1643=3, 1.8/725=2, 1122/4.7=2...(9) HB3 LEU 54 - H LEU 66 OK 23 96 - 24 - 3.1/1518=7, 1643=3, 1.8/725=2, 1122/4.7=2...(9) HB3 ARG 71 - H LEU 266 lone 10 98 - 10 - 6.6/166=3 HB3 ARG 71 - H LEU 66 lone 10 98 - 10 - 6.6/166=3 HB3 ARG 94 - H LEU 266 lone 5 97 - 5 - 7.5/126=2 HB3 ARG 94 - H LEU 66 lone 5 97 - 5 - 7.5/126=2 HG3 ARG 71 - H LEU 66 lone 5 80 - 6 - 7.4/166=2 HG3 ARG 71 - H LEU 266 lone 5 80 - 6 - 7.4/166=2 HB3 HIS 75 - H LEU 266 lone 4 66 - 6 - HB3 HIS 75 - H LEU 66 lone 4 66 - 6 - HB VAL 102 - H LEU 66 lone 4 63 - 6 - 2.1/1518=1, 6.6/1802=1, 2.1/1518=1 HB VAL 102 - H LEU 266 lone 4 63 - 6 - 2.1/1518=1, 2.1/1518=1, 6.6/1802=1 HB2 ARG 78 - H LEU 266 lone 2 61 - 3 - HB2 ARG 78 - H LEU 66 lone 2 61 - 3 - Peak 713 from n15no.peaks (1.01, 7.25, 122.57 ppm; 3.72 A): 2 out of 4 assignments used, quality = 0.97: * HB2 LEU 66 + H LEU 66 OK 85 93 - 91 - 4.1=76, 1.8/712=12, 3.1/722=11, 4.2/714=10...(19) HB2 LEU 66 + H LEU 266 OK 77 93 - 83 - 3.0/720=12, 1650=11, 1.8/712=11, 3.1/722=11...(31) QG2 ILE 61 - H LEU 266 OK 24 82 - 29 - 1568/4.4=4, 945/2.9=3, 3.1/719=3, 1573/5.9=3...(14) QG2 ILE 61 - H LEU 66 OK 24 82 - 29 - 1568/4.4=4, 1573/5.8=3, 945/3.0=3, 3.1/719=3...(13) Peak 714 from n15no.peaks (7.98, 7.25, 122.57 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.94: * H LYS 67 + H LEU 66 OK 76 97 - 79 - 4.6=52, 567/4.1=8, 5.0/722=7, 1903/4.8=7...(23) H LYS 67 + H LEU 266 OK 75 97 - 78 - 564=20, 3.6/720=10, 4.2/713=7, 1654/2.9=7...(29) H ALA 57 - H LEU 266 lone 4 78 - 5 - H ALA 57 - H LEU 66 lone 4 78 - 5 - Peak 715 from n15no.peaks (8.78, 7.25, 122.57 ppm; 3.64 A): 4 out of 6 assignments used, quality = 0.91: * H ASN 65 + H LEU 66 OK 71 96 - 74 - 4.6=48, 3.9/718=10, 3.9/717=8, 417/5.8=6...(17) H ASN 65 + H LEU 266 OK 58 96 - 60 - 419=16, 3.9/718=6, 416/4.4=6, 3.9/717=5...(23) H ILE 61 + H LEU 266 OK 17 84 - 20 - 453/3.9=3, 4.6/2275=3, 4.0/713=2, 2258/4.4=2...(9) H ILE 61 + H LEU 66 OK 16 84 - 20 - 453/4.1=3, 4.6/2275=2, 4.0/713=2, 2258/4.4=2...(9) H HIS 51 - H LEU 266 lone 9 92 - 10 - 436/5.3=2 H HIS 51 - H LEU 66 lone 9 92 - 10 - 436/4.8=2 Peak 716 from n15no.peaks (3.80, 7.25, 122.57 ppm; 3.78 A): 4 out of 14 assignments used, quality = 0.95: HA LYS 67 + H LEU 66 OK 55 96 - 58 - 6.4=21, 3.0/714=14, 4.1/725=6, 6.3/722=5...(17) HA LYS 67 + H LEU 266 OK 54 96 - 57 - 3.0/714=14, 1984/4.6=6, 5.4/720=6, 4.1/725=5...(22) HA SER 63 + H LEU 266 OK 49 96 - 52 - 1975=11, 2383/4.7=7, 1977/4.6=7, 1966/3.9=7...(17) * HA SER 63 + H LEU 66 OK 47 96 - 49 - 1975=10, 2383/4.7=7, 1977/4.6=7, 1966/4.1=6...(15) HA THR 68 - H LEU 66 OK 32 94 - 34 - 8.9=8, 5.8/714=6, 6.5/725=3, 857/8.7=3...(12) HA THR 68 - H LEU 266 OK 31 94 - 32 - 5.8/714=6, 6.5/725=3, 7.5/720=3, 7.9/722=3...(15) HA PHE 70 - H LEU 266 OK 24 97 - 25 - 3.7/166=10, 2455/5.9=3, 1504/3.9=2, 1645/2.9=2...(9) HA PHE 70 - H LEU 66 OK 24 97 - 24 - 3.7/166=10, 2455/5.8=3, 1504/4.1=2, 1512/166=2...(8) HB3 SER 63 - H LEU 66 OK 21 85 - 25 - 3.0/1975=8, 7.3/419=3, 8.9/718=2, 8.9/717=2...(9) HB3 SER 63 - H LEU 266 OK 20 85 - 23 - 3.0/1975=8, 7.3/419=2, 1645/2.9=1, 1646/3.9=1...(8) HD2 PRO 46 - H LEU 266 lone 3 78 - 4 - HD2 PRO 46 - H LEU 66 lone 3 78 - 4 - HA3 GLY 99 - H LEU 66 lone 1 84 - 2 - HA3 GLY 99 - H LEU 266 lone 1 84 - 2 - Peak 717 from n15no.peaks (2.90, 7.25, 122.57 ppm; 3.78 A): 6 out of 8 assignments used, quality = 0.87: * HB3 ASN 65 + H LEU 66 OK 64 82 - 78 - 4.4=62, 1.8/718=17, 3.9/419=10, 569/4.6=5...(11) HB3 ASN 65 + H LEU 266 OK 39 82 - 48 - 1.8/718=11, 3.9/419=8, 569/4.6=5, 6.1/720=5...(14) HB2 ASN 38 + H LEU 66 OK 15 96 - 16 - 1802=6, 1137/3.6=2, 6.1/723=2, 412/4.6=1...(7) HB2 ASN 38 + H LEU 266 OK 14 96 - 15 - 1802=5, 1137/3.6=2, 6.1/723=2, 412/4.6=1...(6) HB3 TYR 101 + H LEU 66 OK 12 97 - 12 - 1802=4, 1137/3.6=3, 412/4.6=1 HB3 TYR 101 + H LEU 266 OK 11 97 - 12 - 1802=4, 1137/3.6=2, 412/4.6=1 HB3 ASP 74 - H LEU 266 lone 4 97 - 4 - HB3 ASP 74 - H LEU 66 lone 4 97 - 4 - Peak 718 from n15no.peaks (2.73, 7.25, 122.57 ppm; 4.05 A): 2 out of 8 assignments used, quality = 0.92: * HB2 ASN 65 + H LEU 66 OK 83 96 - 87 - 4.4=76, 1.8/717=16, 3.9/419=12, 6.6/722=5...(12) HB2 ASN 65 + H LEU 266 OK 53 96 - 56 - 1.8/717=10, 3.9/419=9, 416/4.6=7, 1801=7...(15) HB3 HIS 51 - H LEU 266 poor 6 61 - 11 - 2707/4.7=3, 2031/5.3=2, 4.0/715=1 HB3 HIS 51 - H LEU 66 poor 6 61 - 10 - 2707/4.7=3, 2031/4.8=2, 4.0/715=1 HB2 ASP 44 - H LEU 66 lone 6 93 - 6 - 2594/4.6=2 HB2 ASP 44 - H LEU 266 lone 6 93 - 6 - 2594/4.6=2 HG3 GLU 93 - H LEU 266 lone 1 56 - 2 - HG3 GLU 93 - H LEU 66 lone 1 56 - 1 - Peak 719 from n15no.peaks (0.93, 7.25, 122.57 ppm; 4.00 A): 2 out of 12 assignments used, quality = 0.98: HG LEU 66 + H LEU 266 OK 87 97 - 89 - 1900=17, 2.1/722=15, 2.1/721=13, 3.0/713=12...(33) * HG LEU 66 + H LEU 66 OK 85 97 - 87 - 4.8=59, 2.1/722=16, 2.1/721=14, 3.0/713=13...(22) QD1 ILE 61 - H LEU 266 OK 37 96 - 39 - 2158/5.9=5, 1170/3.9=4, 241/2.9=4, 3.1/713=4...(17) QD1 ILE 61 - H LEU 66 OK 36 96 - 38 - 2158/5.8=5, 2164/5.8=4, 329/4.1=4, 241/3.0=4...(17) QD1 LEU 50 - H LEU 266 OK 14 97 - 14 - 1680/7.1=2, 241/2.9=1, 1170/3.9=1, 2510/5.9=1 QD1 LEU 50 - H LEU 66 OK 13 97 - 14 - 1680/6.9=2, 2510/5.8=1, 241/3.0=1, 1170/4.1=1 HB2 ARG 58 - H LEU 266 lone 2 53 - 4 - QD2 LEU 82 - H LEU 266 lone 2 67 - 3 - QD2 LEU 82 - H LEU 66 lone 2 67 - 3 - HB2 ARG 58 - H LEU 66 lone 2 53 - 4 - QG2 VAL 84 - H LEU 266 lone 1 75 - 2 - QG2 VAL 84 - H LEU 66 lone 1 75 - 2 - Peak 720 from n15no.peaks (2.83, 7.25, 122.57 ppm; 3.74 A): 2 out of 4 assignments used, quality = 0.74: * HA LEU 66 + H LEU 66 OK 56 56 - 100 - 3.0=100 HA LEU 66 + H LEU 266 OK 42 56 - 75 - 3.6/714=12, 3.0/713=10, 1652=10, 4.0/722=9...(24) HB2 ASP 36 - H LEU 66 lone 0 85 - 0 - HB2 ASP 36 - H LEU 266 lone 0 85 - 0 - Peak 721 from n15no.peaks (0.75, 7.25, 122.57 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.99: * QD2 LEU 66 + H LEU 66 OK 95 97 - 98 - 4.7=90, 2.1/722=19, 2.1/1900=15, 3.1/713=15...(21) QD2 LEU 66 + H LEU 266 OK 89 97 - 92 - 2.1/722=19, 2.1/1900=15, 946/2.9=14, 3.1/713=14...(28) QD2 LEU 79 - H LEU 266 poor 10 88 - 11 - 946/2.9=2, 570/4.6=2, 1171/3.9=2, 898/4.7=1 QD2 LEU 79 - H LEU 66 poor 10 88 - 11 - 946/3.0=2, 570/4.6=2, 1171/4.1=1, 898/4.7=1 Peak 722 from n15no.peaks (0.27, 7.25, 122.57 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.99: * QD1 LEU 66 + H LEU 66 OK 93 96 - 96 - 4.7=84, 242/3.0=19, 2.1/721=17, 2.1/1900=15...(22) QD1 LEU 66 + H LEU 266 OK 90 96 - 93 - 242/2.9=20, 2.1/721=16, 1649=15, 2.1/1900=15...(33) Peak 723 from n15no.peaks (4.32, 7.25, 122.57 ppm; 4.40 A): 6 out of 8 assignments used, quality = 0.75: HA ALA 96 + H LEU 266 OK 28 94 - 30 - 3.0/126=14, 576/4.6=4, 418/4.6=3, 1573/5.9=2...(7) HA ALA 96 + H LEU 66 OK 28 94 - 30 - 3.0/126=14, 576/4.6=3, 418/4.6=3, 1573/5.8=3...(7) HA ALA 39 + H LEU 266 OK 20 91 - 21 - 418/4.6=5, 6.1/1802=3, 1573/5.9=2, 1044/5.9=2...(9) HA ALA 39 + H LEU 66 OK 19 91 - 21 - 418/4.6=5, 6.1/1802=3, 1573/5.8=3, 1044/5.8=3...(8) HA GLU 40 + H LEU 266 OK 14 71 - 20 - 287/3.9=7, 418/4.6=2, 576/4.6=2, 1044/5.9=1...(6) HA GLU 40 + H LEU 66 OK 14 71 - 19 - 287/4.1=7, 576/4.6=2, 418/4.6=2, 1044/5.8=2...(6) HA LEU 82 - H LEU 266 lone 5 61 - 8 - 576/4.6=1, 418/4.6=1, 4.1/1518=1 HA LEU 82 - H LEU 66 lone 5 61 - 8 - 576/4.6=1, 418/4.6=1, 4.1/1518=1 Reference assignment not found: HA ASN 65 - H LEU 66 Peak 724 from n15no.peaks (4.11, 7.25, 122.57 ppm; 4.53 A): 8 out of 18 assignments used, quality = 0.84: HB THR 64 + H LEU 66 OK 31 66 - 48 - 7.7=21, 4.7/419=12, 7.5/718=6, 6.0/1975=5...(9) HA ASP 62 + H LEU 266 OK 24 90 - 27 - 5.4/1975=7, 574/4.6=5, 2638/3.9=4, 5.9/713=2...(10) HA ASP 62 + H LEU 66 OK 24 90 - 27 - 5.4/1975=6, 574/4.6=5, 2638/4.1=4, 5.9/713=2...(10) HB THR 64 + H LEU 266 OK 22 66 - 34 - 4.7/419=10, 6.0/1975=6, 7.5/718=4, 8.9/722=3...(10) HB THR 68 + H LEU 266 OK 17 66 - 26 - 7.4/714=5, 8.3/722=4, 8.3/721=4, 3.0/716=3...(9) HB THR 68 + H LEU 66 OK 16 66 - 25 - 7.4/714=6, 8.3/722=4, 8.3/721=4, 3.0/716=3...(8) HA LEU 54 + H LEU 266 OK 13 63 - 21 - 3.9/1518=10, 3.0/712=4, 3.0/725=3, ~1115=2 HA LEU 54 + H LEU 66 OK 13 63 - 21 - 3.9/1518=9, 3.0/712=4, 3.0/725=3, ~1115=2 HA HIS 75 - H LEU 266 lone 10 97 - 10 - 574/4.6=3, 2571/3.9=2, ~2176=1 HA HIS 75 - H LEU 66 lone 10 97 - 10 - 574/4.6=3, 2571/4.1=2, ~2176=1 HA LYS 80 - H LEU 66 lone 6 75 - 8 - ~1653=2, 574/4.6=2 HA ALA 55 - H LEU 266 poor 6 56 - 11 - 6.3/1518=5, 6.1/725=2, 6.1/712=2 HA ALA 55 - H LEU 66 poor 6 56 - 11 - 6.3/1518=5, 6.1/725=2, 6.1/712=2 HA LYS 80 - H LEU 266 lone 6 75 - 8 - ~1653=2, 574/4.6=2 HA ARG 78 - H LEU 66 lone 3 84 - 4 - HA ARG 78 - H LEU 266 lone 3 84 - 4 - HA2 GLY 47 - H LEU 266 lone 2 68 - 3 - HA2 GLY 47 - H LEU 66 lone 2 68 - 3 - Peak 725 from n15no.peaks (1.64, 7.25, 122.57 ppm; 4.60 A): 4 out of 10 assignments used, quality = 0.84: HG2 LYS 67 + H LEU 66 OK 52 96 - 54 - 7.9=20, 565/4.6=13, 1235/6.4=6, 7.7/722=5...(14) HG2 LYS 67 + H LEU 266 OK 51 96 - 53 - 5.0/714=12, 565/4.6=11, 7.0/720=6, 7.7/722=5...(17) HB2 LEU 54 + H LEU 266 OK 17 64 - 27 - 3.1/1518=12, 1.8/712=4, 1881/7.1=3, 1109/3.9=3...(7) HB2 LEU 54 + H LEU 66 OK 17 64 - 27 - 3.1/1518=11, 1.8/712=4, 1881/6.9=4, ~1115=3...(7) HD2 LYS 76 - H LEU 266 lone 4 91 - 5 - 565/4.6=1 HD2 LYS 76 - H LEU 66 lone 4 91 - 4 - 565/4.6=1 HB2 PRO 46 - H LEU 266 lone 4 89 - 4 - HB2 PRO 46 - H LEU 66 lone 4 89 - 4 - HG3 LYS 73 - H LEU 266 lone 1 70 - 2 - HG3 LYS 73 - H LEU 66 lone 1 70 - 2 - Peak 726 from n15no.peaks (4.44, 8.62, 121.22 ppm; 2.95 A): 0 out of 0 assignments used, low quality = 0.00: Peak 728 from n15no.peaks (2.02, 8.62, 121.22 ppm; 3.67 A): 0 out of 0 assignments used, low quality = 0.00: Peak 729 from n15no.peaks (2.44, 8.62, 121.22 ppm; 4.22 A): 0 out of 0 assignments used, low quality = 0.00: Peak 730 from n15no.peaks (4.33, 8.62, 121.22 ppm; 3.69 A): 0 out of 0 assignments used, low quality = 0.00: Peak 731 from n15no.peaks (2.15, 8.62, 121.22 ppm; 4.03 A): 0 out of 0 assignments used, low quality = 0.00: Peak 732 from n15no.peaks (2.33, 8.62, 121.22 ppm; 4.27 A): 0 out of 0 assignments used, low quality = 0.00: Peak 733 from n15no.peaks (4.77, 8.62, 121.22 ppm; 4.54 A): 0 out of 0 assignments used, low quality = 0.00: Peak 734 from n15no.peaks (1.90, 8.62, 121.22 ppm; 4.20 A): 0 out of 0 assignments used, low quality = 0.00: Peak 736 from n15no.peaks (4.88, 8.66, 123.45 ppm; 3.64 A): 2 out of 6 assignments used, quality = 0.91: * HA HIS 51 + H ARG 52 OK 84 84 - 100 - 3.6=100 HA HIS 51 + H ARG 252 OK 43 84 - 51 - 3.0/1018=9, 3.0/744=9, 3.0/1570=8, 1482/4.2=6...(14) HA ASP 42 - H ARG 252 lone 5 90 - 5 - 5.9/745=2 HA ASP 42 - H ARG 52 lone 4 90 - 5 - 5.9/745=2 HA ASP 36 - H ARG 252 lone 2 88 - 2 - HA ASP 36 - H ARG 52 lone 2 88 - 2 - Peak 737 from n15no.peaks (0.93, 8.66, 123.45 ppm; 3.84 A): 6 out of 10 assignments used, quality = 0.92: HG LEU 66 + H ARG 252 OK 48 89 - 54 - 1904=14, 1897/3.6=11, 1896/4.2=11, 2482/4.2=9...(13) * HG LEU 66 + H ARG 52 OK 45 89 - 50 - 1904=14, 1897/3.6=11, 1896/4.3=10, 2482/4.3=9...(11) QD1 LEU 50 + H ARG 252 OK 37 90 - 41 - 5.2/1018=6, 2.1/738=5, 436/4.7=3, 7.1/1570=3...(18) QD1 LEU 50 + H ARG 52 OK 32 90 - 36 - 7.6=13, 5.2/1018=7, 7.1/744=5, 2030/4.3=3...(10) QD1 ILE 61 + H ARG 252 OK 21 87 - 25 - 4.6/750=9, 2164/4.6=3, 6.7/746=2, 2165/4.7=2...(7) QD1 ILE 61 + H ARG 52 OK 20 87 - 23 - 4.6/750=8, 2164/4.6=3, 6.7/746=2, 2165/4.7=2...(8) QD2 LEU 82 - H ARG 252 lone 4 65 - 6 - 2530/3.8=1 QD2 LEU 82 - H ARG 52 lone 4 65 - 6 - 2530/4.0=1 QG2 VAL 84 - H ARG 252 lone 2 61 - 3 - 5.6/747=2 QG2 VAL 84 - H ARG 52 lone 2 61 - 3 - 5.6/747=2 Peak 738 from n15no.peaks (1.59, 8.66, 123.45 ppm; 3.95 A): 3 out of 10 assignments used, quality = 0.95: * HB2 ARG 52 + H ARG 52 OK 76 79 - 97 - 4.0=93, 1.8/739=15, 2.9/743=14, 2.9/742=13...(9) HB2 ARG 52 + H ARG 252 OK 67 79 - 85 - 2652=18, 2.9/743=14, 1.8/2651=14, 1866/3.0=14...(22) HG LEU 50 + H ARG 252 OK 34 86 - 40 - 2.1/737=6, 5.6/1018=5, 434/4.7=5, 1274/6.5=4...(14) HG LEU 50 - H ARG 52 OK 20 86 - 23 - 5.6/1018=7, 2.1/737=5, 7.6/744=4, 592/7.5=2...(6) HB3 LEU 79 - H ARG 252 lone 8 84 - 9 - 1202/3.8=1, 1.8/739=1, 1958/4.9=1, 1960/4.9=1 HB2 LEU 82 - H ARG 252 lone 8 90 - 9 - HB3 LEU 79 - H ARG 52 lone 7 84 - 9 - 1202/4.0=1, 1958/4.7=1, 1960/4.7=1, 1.8/739=1 HB2 LEU 82 - H ARG 52 lone 7 90 - 8 - HG3 LYS 77 - H ARG 252 lone 1 68 - 2 - HG3 LYS 77 - H ARG 52 lone 1 68 - 2 - Peak 739 from n15no.peaks (1.44, 8.66, 123.45 ppm; 3.96 A): 2 out of 16 assignments used, quality = 0.97: * HB3 ARG 52 + H ARG 52 OK 87 90 - 97 - 4.0=95, 2.9/743=14, 2.9/742=13, 1.8/738=13...(10) HB3 ARG 52 + H ARG 252 OK 76 90 - 84 - 2651=15, 1.8/2652=15, 2.9/743=14, 1208/3.0=14...(22) HB2 LEU 79 - H ARG 252 lone 6 89 - 7 - 1.8/738=1, 1201/3.8=1 QB ALA 55 - H ARG 52 lone 6 83 - 7 - 755/4.6=2 QB ALA 39 - H ARG 252 lone 6 74 - 8 - 7.4/745=2, 5.0/746=1 QB ALA 55 - H ARG 252 lone 6 83 - 7 - 755/4.6=2 HB2 LEU 79 - H ARG 52 lone 6 89 - 6 - 1.8/738=1, 1201/4.0=1 QB ALA 39 - H ARG 52 lone 5 74 - 7 - 7.4/745=1, 5.0/746=1 HG2 LYS 77 - H ARG 252 lone 3 75 - 4 - HG2 LYS 77 - H ARG 52 lone 3 75 - 3 - HG2 ARG 78 - H ARG 252 lone 2 87 - 3 - HG2 ARG 78 - H ARG 52 lone 2 87 - 3 - QB ALA 92 - H ARG 252 lone 1 74 - 1 - QB ALA 92 - H ARG 52 lone 1 74 - 1 - HG2 LYS 80 - H ARG 252 lone 1 56 - 1 - HG2 LYS 80 - H ARG 52 lone 1 56 - 1 - Peak 742 from n15no.peaks (1.26, 8.66, 123.45 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.95: HG2 ARG 52 + H ARG 52 OK 80 90 - 89 - 4.7=76, 1.8/743=20, 2.9/739=14, 2.9/738=11...(9) HG2 ARG 52 + H ARG 252 OK 78 90 - 86 - 1.8/743=20, 2.9/2652=14, 1204/3.8=14, 1197/3.8=14...(22) HB3 LEU 45 - H ARG 252 lone 7 79 - 9 - 92/748=1, 431/4.7=1 HB3 LEU 45 - H ARG 52 lone 7 79 - 8 - 431/4.7=1, 92/748=1 Peak 743 from n15no.peaks (1.12, 8.66, 123.45 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.83: HG3 ARG 52 + H ARG 52 OK 60 70 - 86 - 4.7=71, 1.8/742=17, 2.9/739=14, 2.9/738=11...(9) HG3 ARG 52 + H ARG 252 OK 59 70 - 85 - 1.8/742=17, 2.9/2652=14, 1205/3.8=13, 1198/3.8=13...(21) Peak 744 from n15no.peaks (2.67, 8.66, 123.45 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.75: * HB3 HIS 51 + H ARG 52 OK 58 61 - 95 - 4.3=92, 4.0/1018=12, 192/6.4=9, 7.2/743=5...(11) HB3 HIS 51 + H ARG 252 OK 40 61 - 65 - 1.8/1570=14, 3.0/736=11, 1481/4.2=11, 4.0/1018=10...(17) HG3 MET 98 - H ARG 252 lone 1 65 - 1 - HG3 MET 98 - H ARG 52 lone 1 65 - 1 - Peak 745 from n15no.peaks (3.04, 8.66, 123.45 ppm; 4.60 A): 4 out of 8 assignments used, quality = 0.61: HB3 TYR 87 + H ARG 252 OK 26 91 - 28 - 3.0/747=12, 1804/6.0=5, 441/4.7=4, 1814/3.8=3...(6) HB3 TYR 87 + H ARG 52 OK 24 91 - 26 - 3.0/747=11, 1804/6.4=5, 441/4.7=4, 1814/4.0=3 HB3 PHE 41 + H ARG 252 OK 18 88 - 21 - 441/4.7=6, 2384/7.4=5, 2107/7.4=4, 1614/748=2 HB3 PHE 41 + H ARG 52 OK 17 88 - 19 - 441/4.7=6, 2384/7.6=4, 2107/7.6=4, 1614/748=2 HB2 TYR 101 - H ARG 252 lone 1 65 - 2 - HB2 TYR 101 - H ARG 52 lone 1 65 - 2 - HE3 LYS 73 - H ARG 252 lone 1 63 - 1 - HE3 LYS 73 - H ARG 52 lone 1 63 - 1 - Peak 746 from n15no.peaks (4.72, 8.66, 123.45 ppm; 4.38 A): 6 out of 6 assignments used, quality = 0.77: HA PHE 60 + H ARG 252 OK 32 91 - 35 - 3.6/750=15, ~317=8, 6.1/748=7, 5.6/1574=4...(6) HA PHE 60 + H ARG 52 OK 30 91 - 33 - 3.6/750=14, ~317=7, 6.1/748=7, 5.6/1574=4...(6) HA TYR 59 + H ARG 252 OK 23 91 - 25 - 3.7/748=13, 6.9/750=6, 5.7/1574=4, 8.3/1574=2 HA TYR 59 + H ARG 52 OK 22 91 - 24 - 3.7/748=12, 6.9/750=6, 5.7/1574=4, 8.3/1574=2 HA ASN 38 + H ARG 252 OK 11 80 - 13 - 2655/3.8=4, 1868/3.8=3, 3.0/1800=1 HA ASN 38 + H ARG 52 OK 10 80 - 13 - 2655/4.0=4, 1868/4.0=3, 3.0/1800=1 Peak 747 from n15no.peaks (4.59, 8.67, 123.45 ppm; 4.60 A): 0 out of 4 assignments used, low quality = 0.00: HA TYR 87 - H ARG 252 poor 9 90 - 10 - 3.0/745=9 HA TYR 87 - H ARG 52 lone 8 90 - 9 - 3.0/745=9 HA GLU 85 - H ARG 252 lone 3 92 - 4 - 8.9/745=2 HA GLU 85 - H ARG 52 lone 3 92 - 3 - 8.9/745=2 Peak 748 from n15no.peaks (7.04, 8.66, 123.45 ppm; 4.71 A): 2 out of 2 assignments used, quality = 0.63: QD TYR 59 + H ARG 252 OK 40 83 - 48 - 2.2/1574=10, 1873/3.8=10, 91/3.8=10, 7.7/750=6...(14) * QD TYR 59 + H ARG 52 OK 38 83 - 46 - 2.2/1574=10, 1873/4.0=9, 91/4.0=9, 7.7/750=5...(11) Peak 750 from n15no.peaks (8.83, 8.66, 123.45 ppm; 4.30 A): 0 out of 2 assignments used, low quality = 0.27: H ILE 61 - H ARG 252 OK 15 49 - 31 - 3.6/746=7, 2137/6.9=5, 7.7/748=4, 6.7/1574=3...(10) H ILE 61 - H ARG 52 OK 14 49 - 29 - 3.6/746=6, 2137/6.9=5, 7.7/748=4, 6.7/1574=3...(8) Peak 751 from n15no.peaks (5.04, 8.71, 123.62 ppm; 3.27 A): 2 out of 2 assignments used, quality = 0.92: * HA ARG 52 + H CYS 53 OK 85 100 - 85 - 3.6=78, 3.0/756=8, 4.2/760=7, 3.0/755=7...(8) HA ARG 52 + H CYS 253 OK 48 100 - 48 - 1866/4.4=6, 1867/4.4=6, 4.2/760=6, 3.0/756=6...(13) Peak 752 from n15no.peaks (8.73, 8.71, 123.62 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * H CYS 53 + H CYS 53 OK 91 91 - 100 Peak 753 from n15no.peaks (2.93, 8.71, 123.62 ppm; 3.74 A): 2 out of 10 assignments used, quality = 0.95: * HB2 CYS 53 + H CYS 53 OK 87 100 - 88 - 4.0=80, 1.8/754=19, 6.6/751=6, 7.4/762=3...(11) HB2 CYS 53 + H CYS 253 OK 61 100 - 61 - 1.8/754=13, 3.0/759=11, 2240/3.0=11, 2397=10...(15) HB2 TYR 59 - H CYS 253 OK 11 67 - 16 - 6.9/763=4, 1767/4.4=3, 6.9/1528=3, 2236/4.0=1 HB2 TYR 59 - H CYS 53 OK 10 67 - 15 - 6.9/763=4, 1767/4.2=3, 6.9/1528=3, 2236/4.0=1 HB3 ASP 62 - H CYS 253 lone 8 100 - 8 - 8.5/763=2 HB3 ASP 62 - H CYS 53 lone 8 100 - 8 - 8.5/763=2 HD2 ARG 58 - H CYS 253 lone 6 84 - 7 - 6.0/1528=4 HD2 ARG 58 - H CYS 53 lone 6 84 - 7 - 6.0/1528=4 HB3 HIS 69 - H CYS 253 lone 2 67 - 4 - 1942/758=1, 2236/4.0=1 HB3 HIS 69 - H CYS 53 lone 2 67 - 4 - 1942/758=1 Peak 754 from n15no.peaks (2.76, 8.71, 123.62 ppm; 3.90 A): 2 out of 10 assignments used, quality = 0.97: * HB3 CYS 53 + H CYS 53 OK 92 97 - 94 - 4.0=90, 1.8/753=17, 6.6/751=7, 7.4/762=4...(12) HB3 CYS 53 + H CYS 253 OK 64 97 - 65 - 2244/3.0=12, 2398=12, 1.8/753=12, 3.0/759=12...(17) HB3 ASN 38 - H CYS 253 lone 5 94 - 5 - HB3 ASN 38 - H CYS 53 lone 4 94 - 5 - HB2 ASP 74 - H CYS 253 lone 1 100 - 1 - HB2 ASP 74 - H CYS 53 lone 1 100 - 1 - HG3 GLU 93 - H CYS 253 lone 1 97 - 1 - HG3 GLU 93 - H CYS 53 lone 1 97 - 1 - HB2 ASP 44 - H CYS 253 lone 1 62 - 1 - HB2 ASP 44 - H CYS 53 lone 1 62 - 1 - Peak 755 from n15no.peaks (1.43, 8.71, 123.62 ppm; 3.91 A): 2 out of 14 assignments used, quality = 0.98: * HB3 ARG 52 + H CYS 53 OK 91 99 - 92 - 4.2=79, 3.0/751=22, 2.9/760=14, 1.8/756=14...(12) HB3 ARG 52 + H CYS 253 OK 73 99 - 73 - 3.0/751=13, 2.9/760=12, 2.9/762=12, 1208/3.6=11...(16) QB ALA 55 - H CYS 53 OK 30 100 - 30 - 8.3=11, ~802=6, 398/4.6=3, 8.2/754=3...(9) QB ALA 55 - H CYS 253 OK 26 100 - 27 - ~802=6, 398/4.6=3, 7.8/759=2, 8.0/1528=2...(11) QB ALA 39 - H CYS 253 lone 7 97 - 7 - QB ALA 39 - H CYS 53 lone 6 97 - 6 - HB2 LEU 79 - H CYS 253 lone 6 91 - 6 - 1.8/756=1, 1201/4.4=1 HB2 LEU 79 - H CYS 53 lone 5 91 - 6 - 1.8/756=1, 1201/4.2=1 HG2 LYS 77 - H CYS 253 lone 4 98 - 4 - HG2 ARG 78 - H CYS 253 lone 4 100 - 4 - HG2 ARG 78 - H CYS 53 lone 4 100 - 4 - HG2 LYS 77 - H CYS 53 lone 4 98 - 4 - QB ALA 92 - H CYS 253 lone 1 64 - 1 - QB ALA 92 - H CYS 53 lone 1 64 - 1 - Peak 756 from n15no.peaks (1.60, 8.71, 123.62 ppm; 4.11 A): 2 out of 12 assignments used, quality = 0.99: * HB2 ARG 52 + H CYS 53 OK 94 97 - 97 - 4.2=91, 3.0/751=24, 2.9/760=16, 2.9/762=15...(12) HB2 ARG 52 + H CYS 253 OK 76 97 - 78 - 3.0/751=14, 2.9/760=13, 2.9/762=13, 1866/3.6=13...(17) HG LEU 50 - H CYS 253 OK 16 89 - 18 - 4.8/757=4, 2.1/761=3, 738/4.6=3, 434/7.0=2...(6) HG LEU 50 - H CYS 53 OK 13 89 - 14 - 4.8/757=3, 2.1/761=3, 738/4.6=2, 434/7.9=2 HB3 LEU 79 - H CYS 253 lone 9 99 - 8 - 1202/4.4=1, 1958/5.0=1, 1960/5.0=1 HB3 LEU 79 - H CYS 53 lone 8 99 - 8 - 1202/4.2=1, 1958/4.9=1, 1960/4.9=1 HB2 LEU 82 - H CYS 253 lone 8 100 - 8 - 1958/5.0=1 HB2 LEU 82 - H CYS 53 lone 7 100 - 7 - HB2 PRO 46 - H CYS 253 lone 1 59 - 2 - HG3 LYS 77 - H CYS 253 lone 1 64 - 1 - HG3 LYS 77 - H CYS 53 lone 1 64 - 1 - HB2 PRO 46 - H CYS 53 lone 1 59 - 2 - Peak 757 from n15no.peaks (7.28, 8.71, 123.62 ppm; 4.13 A): 4 out of 8 assignments used, quality = 0.67: H ARG 58 + H CYS 253 OK 27 82 - 33 - 1528=14, 661/4.0=8, 2243/4.0=5, 663/758=2 * H ARG 58 + H CYS 53 OK 25 82 - 31 - 1528=13, 661/4.0=8, 2243/4.0=5, 663/758=2 H LEU 50 + H CYS 253 OK 23 97 - 23 - 602/4.4=5, 593/7.0=3, 2247/4.0=3, 2243/4.0=3...(8) H LEU 50 + H CYS 53 OK 21 97 - 21 - 602/4.2=5, 2247/4.0=3, 2243/4.0=3, 593/7.9=2...(7) QE PHE 41 - H CYS 253 lone 7 86 - 8 - 126/758=2, 2247/4.0=1, 2243/4.0=1 QE PHE 41 - H CYS 53 lone 7 86 - 8 - 126/758=2, 2247/4.0=1, 2243/4.0=1 HZ PHE 41 - H CYS 253 lone 4 91 - 4 - HZ PHE 41 - H CYS 53 lone 4 91 - 4 - Peak 758 from n15no.peaks (6.74, 8.71, 123.62 ppm; 4.06 A): 2 out of 2 assignments used, quality = 0.69: QE PHE 60 + H CYS 253 OK 45 94 - 49 - 2.2/763=17, 2246/4.0=10, 2242/4.0=10, 1907/764=3...(14) * QE PHE 60 + H CYS 53 OK 44 94 - 47 - 2.2/763=16, 2246/4.0=10, 2242/4.0=10, 1907/764=3...(14) Peak 759 from n15no.peaks (4.96, 8.71, 123.62 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.85: * HA CYS 53 + H CYS 53 OK 72 72 - 100 - 3.0=100 HA CYS 53 + H CYS 253 OK 47 72 - 65 - 3.0/754=11, 2244/4.0=9, 3.0/753=9, 2240/4.0=9...(19) Peak 760 from n15no.peaks (1.28, 8.71, 123.62 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.91: * HG2 ARG 52 + H CYS 53 OK 74 86 - 86 - 4.9=67, 1.8/762=19, 4.2/751=19, 2.9/756=13...(11) HG2 ARG 52 + H CYS 253 OK 64 86 - 75 - 1.8/762=17, 1204/4.4=11, 1197/4.4=11, 1383/3.6=11...(15) HG LEU 45 - H CYS 253 lone 1 62 - 2 - HG LEU 45 - H CYS 53 lone 1 62 - 2 - Peak 761 from n15no.peaks (0.92, 8.71, 123.62 ppm; 4.31 A): 4 out of 10 assignments used, quality = 0.93: HG LEU 66 + H CYS 253 OK 61 97 - 62 - 2.1/764=19, 2643/3.0=14, ~1899=10, 1904/4.6=7...(17) HG LEU 66 + H CYS 53 OK 59 97 - 61 - 2.1/764=19, 2643/3.0=14, ~1899=9, 1904/4.6=7...(15) QD1 ILE 61 + H CYS 253 OK 35 94 - 38 - 2164=7, 6.5/763=7, 7.5/758=5, 2.1/1593=4...(10) QD1 ILE 61 + H CYS 53 OK 34 94 - 37 - 2164=7, 6.5/763=6, 7.5/758=5, 2.1/1593=4...(9) QD1 LEU 50 - H CYS 253 OK 26 98 - 27 - 4.5/757=5, 737/4.6=4, 2.1/756=3, 8.7/751=2...(12) QD1 LEU 50 - H CYS 53 OK 25 98 - 26 - 4.5/757=4, 8.7/751=4, 737/4.6=4, 8.9/756=2...(11) QD2 LEU 82 - H CYS 253 lone 8 84 - 9 - 2127/6.1=2, 2530/4.4=1, 2132/6.1=1, 3.1/756=1 QD2 LEU 82 - H CYS 53 lone 7 84 - 8 - 2127/6.3=1, 2530/4.2=1, 2132/6.3=1 QG2 VAL 84 - H CYS 253 lone 1 62 - 2 - QG2 VAL 84 - H CYS 53 lone 1 62 - 2 - Peak 762 from n15no.peaks (1.14, 8.71, 123.62 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.98: * HG3 ARG 52 + H CYS 53 OK 91 100 - 91 - 4.9=75, 1.8/760=21, 4.2/751=20, 2.9/756=14...(11) HG3 ARG 52 + H CYS 253 OK 80 100 - 80 - 1.8/760=19, 1205/4.4=13, 1198/4.4=13, 1379/3.6=12...(15) Peak 763 from n15no.peaks (7.08, 8.71, 123.62 ppm; 4.21 A): 2 out of 2 assignments used, quality = 0.68: QD PHE 60 + H CYS 253 OK 45 98 - 46 - 2.2/758=19, 300/3.6=13, 113/764=4, 107/4.0=3...(13) * QD PHE 60 + H CYS 53 OK 42 98 - 43 - 2.2/758=18, 300/3.6=13, 113/764=3, 107/4.0=3...(12) Peak 764 from n15no.peaks (0.27, 8.71, 123.62 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.84: QD1 LEU 66 + H CYS 253 OK 61 99 - 61 - 1899/3.0=14, 2239/4.0=12, 2235/4.0=11, 1912=10...(15) * QD1 LEU 66 + H CYS 53 OK 59 99 - 59 - 1899/3.0=14, 2239/4.0=12, 2235/4.0=11, 1912=10...(14) Peak 765 from n15no.peaks (4.67, 8.71, 123.62 ppm; 4.43 A): 0 out of 0 assignments used, low quality = 0.00: Peak 766 from n15no.peaks (1.91, 7.53, 121.32 ppm; 3.26 A): 5 out of 48 assignments used, quality = 0.93: HB3 LYS 77 + H ARG 78 OK 58 100 - 58 - 4.2=46, 4.0/826=5, 3.0/773=5, 3.0/772=3...(8) * HB2 ARG 78 + H ARG 78 OK 57 80 - 71 - 3.9=59, 4.6/1558=6, 3.0/2044=6, 3.0/2200=5...(11) HB2 ARG 78 + H ARG 278 OK 30 80 - 38 - 2193=5, 4.6/1558=4, 3.0/2044=4, 3.0/2200=4...(16) HB3 LYS 76 + H ARG 78 OK 24 95 - 25 - 8.0=7, 4.5/826=5, 3.7/614=3, 639/3.6=2...(6) HB3 LYS 77 + H ARG 278 OK 23 100 - 24 - 3.0/775=4, 4.0/826=4, 3.0/773=2, 2266/3.6=2...(9) HB3 LYS 76 - H ARG 278 OK 18 95 - 19 - 4.5/826=4, 3.7/614=3, 639/3.6=2, 2263/4.7=2...(7) HB3 GLU 85 - H ARG 78 OK 17 98 - 18 - 1.8/2336=9, ~1457=3, 2193=2 HB3 GLU 85 - H ARG 278 OK 17 98 - 18 - 1.8/2336=9, ~1457=3, 2193=2 HB3 HIS 75 - H ARG 278 OK 13 75 - 18 - 3.0/2416=3, 1.8/2026=3, 4.7/614=2, 2387=2 HB3 HIS 75 - H ARG 78 OK 12 75 - 17 - 3.0/2416=3, 1.8/2026=3, 4.7/614=2, 2387=1 HB2 LYS 80 - H ARG 78 lone 9 100 - 9 - 6.7/1558=2, 3.0/768=2 HB3 LYS 80 - H ARG 78 lone 9 100 - 9 - 6.7/1558=2, 3.0/768=2 HB3 LYS 80 - H ARG 278 lone 9 100 - 9 - 6.7/1558=2, 3.0/768=1 HB2 LYS 80 - H ARG 278 lone 9 100 - 9 - 6.7/1558=2, 3.0/768=1 HB3 LYS 73 - H ARG 278 lone 8 100 - 8 - 3.0/775=2, 4.2/309=1 HB3 LYS 73 - H ARG 78 lone 8 100 - 8 - 3.0/775=2, 4.2/309=1 HG3 PRO 37 - H ARG 78 lone 2 100 - 2 - HG3 PRO 37 - H ARG 278 lone 2 100 - 2 - HB3 LYS 67 - H ARG 78 lone 1 88 - 2 - HB2 GLU 40 - H ARG 278 lone 1 91 - 2 - HB2 GLU 40 - H ARG 78 lone 1 91 - 2 - HB3 LYS 76 - H LEU 245 lone 1 48 - 3 - HB3 LYS 76 - H LEU 45 lone 1 48 - 3 - HB VAL 102 - H ARG 78 lone 1 78 - 2 - HB VAL 102 - H ARG 278 lone 1 78 - 2 - HB3 LYS 67 - H ARG 278 lone 1 88 - 1 - HB3 LYS 77 - H LEU 245 lone 1 54 - 2 - HB3 LYS 77 - H LEU 45 lone 1 54 - 2 - HB2 ARG 78 - H LEU 245 lone 1 37 - 2 - HB2 ARG 78 - H LEU 45 lone 1 37 - 2 - HB3 LYS 73 - H LEU 45 lone 1 54 - 1 - HB3 LYS 73 - H LEU 245 lone 1 54 - 1 - HB3 HIS 75 - H LEU 245 lone 1 34 - 2 - HB3 HIS 75 - H LEU 45 lone 1 34 - 2 - HB3 LYS 80 - H LEU 45 lone 0 54 - 1 - HB2 LYS 80 - H LEU 45 lone 0 54 - 1 - HB3 LYS 80 - H LEU 245 lone 0 54 - 1 - HB2 LYS 80 - H LEU 245 lone 0 54 - 1 - HG3 PRO 37 - H LEU 245 lone 0 54 - 1 - HG3 PRO 37 - H LEU 45 lone 0 54 - 1 - HB3 LYS 67 - H LEU 45 lone 0 43 - 1 - HB3 LYS 67 - H LEU 245 lone 0 43 - 1 - HB2 GLU 40 - H LEU 45 lone 0 45 - 1 - HB2 GLU 40 - H LEU 245 lone 0 45 - 1 - HB VAL 102 - H LEU 245 lone 0 36 - 1 - HB VAL 102 - H LEU 45 lone 0 36 - 1 - HB3 GLU 85 - H LEU 245 lone 0 51 - 1 - HB3 GLU 85 - H LEU 45 lone 0 51 - 1 - Peak 767 from n15no.peaks (2.03, 7.53, 121.32 ppm; 3.54 A): 4 out of 36 assignments used, quality = 0.91: * HG3 ARG 78 + H ARG 78 OK 64 100 - 64 - 5.1=33, 3.0/2193=9, 1.8/2200=7, 3.0/2199=6...(14) HG3 ARG 78 + H ARG 278 OK 52 100 - 52 - 2044=7, 1.8/2200=6, 3.0/2199=5, 5.2/1558=5...(22) HB2 GLU 85 + H ARG 78 OK 29 98 - 30 - 2336=12, 1457/3.0=6, 2337/4.6=4, 1463/6.3=3...(7) HB2 GLU 85 + H ARG 278 OK 29 98 - 30 - 2336=12, 1457/3.0=6, 2337/4.6=4, 1463/6.4=3...(7) HB3 PRO 43 - H LEU 45 OK 17 53 - 32 - 6.8=14, 2.3/2616=8, 4.1/837=6, 6.6/2153=3...(7) HG3 PRO 46 - H LEU 45 OK 16 53 - 30 - 6.7=14, ~2065=7, 2.3/2058=5, 6.6/1668=2...(6) HG3 PRO 46 - H LEU 245 OK 11 53 - 21 - ~2065=5, 2.3/2058=4, 2.3/2059=3, 6.6/1667=2...(8) HB3 PRO 43 - H LEU 245 OK 11 53 - 21 - 2.3/2616=6, 4.1/837=5, 1531/4.5=2, 6.6/2152=2...(8) HG3 PRO 43 - H LEU 45 OK 11 50 - 21 - 7.5=11, 3.8/2616=6, 5.0/837=4, 7.3/2153=2 HG3 PRO 43 - H ARG 78 poor 10 97 - 10 - 762/6.6=4, 836/4.7=2, 3.8/2616=1 HG3 PRO 43 - H ARG 278 lone 10 97 - 10 - 762/6.8=3, 836/4.7=2 HG3 PRO 46 - H ARG 278 lone 9 99 - 9 - 2.3/776=1, ~2522=1 HG3 PRO 46 - H ARG 78 lone 9 99 - 9 - 2.3/776=1, ~2522=1 HG3 PRO 43 - H LEU 245 poor 7 50 - 15 - 3.8/2616=5, 5.0/837=3, 767/8.6=2, 1531/4.5=2...(6) HB3 PRO 43 - H ARG 78 lone 5 99 - 5 - 2.3/2616=1 HB3 PRO 43 - H ARG 278 lone 5 99 - 5 - 2.3/2616=1, 4.1/1557=1 HG2 PRO 37 - H ARG 78 lone 5 99 - 5 - HG2 PRO 37 - H ARG 278 lone 5 99 - 5 - HG2 PRO 37 - H LEU 245 lone 3 52 - 6 - 2052/8.6=2 HG2 PRO 37 - H LEU 45 lone 3 52 - 6 - 2052/8.4=2 HG3 ARG 78 - H LEU 245 lone 3 54 - 5 - 1298/4.8=1, 1734/4.0=1 HG3 ARG 78 - H LEU 45 lone 3 54 - 5 - 1298/4.8=1, 1734/3.9=1 HB3 GLU 91 - H ARG 78 lone 2 100 - 2 - HB3 GLU 91 - H ARG 278 lone 2 100 - 2 - HB3 GLU 90 - H ARG 78 lone 1 96 - 1 - HB3 GLU 90 - H ARG 278 lone 1 96 - 1 - HB2 GLU 85 - H LEU 245 lone 1 51 - 1 - HB2 GLU 85 - H LEU 45 lone 1 51 - 1 - HB3 GLU 93 - H ARG 78 lone 1 65 - 1 - HB3 GLU 93 - H ARG 278 lone 1 65 - 1 - HB3 GLU 91 - H LEU 245 lone 0 54 - 1 - HB3 GLU 91 - H LEU 45 lone 0 54 - 1 - HB3 GLU 90 - H LEU 245 lone 0 49 - 1 - HB3 GLU 90 - H LEU 45 lone 0 49 - 1 - HB3 GLU 93 - H LEU 245 lone 0 29 - 1 - HB3 GLU 93 - H LEU 45 lone 0 29 - 1 - Peak 768 from n15no.peaks (4.12, 7.53, 121.32 ppm; 3.72 A): 2 out of 40 assignments used, quality = 1.00: * HA ARG 78 + H ARG 78 OK 99 99 - 100 - 3.0=100 HA ARG 78 + H ARG 278 OK 50 99 - 50 - 3.6/1558=8, 2190=6, 3.8/2044=5, 3.0/2193=5...(19) HA HIS 75 - H ARG 278 OK 33 98 - 34 - 2416=7, 3.6/614=5, 3.0/2026=4, 3.0/2387=3...(10) HA HIS 75 - H ARG 78 OK 30 98 - 31 - 2416=7, 3.6/614=5, 3.0/2026=3, 7.0/826=2...(7) HA LYS 80 - H ARG 78 OK 23 97 - 24 - 8.8=8, 6.4/1558=4, 5.8/773=2, 8.6/2193=2...(6) HA LYS 80 - H ARG 278 OK 19 97 - 19 - 6.4/1558=3, 584/4.6=2, 5.8/773=2, 2204/8.0=1 HA LEU 54 - H ARG 78 lone 8 91 - 8 - 3.0/774=4 HA LEU 54 - H ARG 278 lone 7 91 - 8 - 3.0/774=3 HA GLN 81 - H ARG 78 lone 6 62 - 9 - 2190=1 HA GLN 81 - H ARG 278 lone 6 62 - 9 - 2190=1 HA ALA 55 - H ARG 78 lone 5 86 - 6 - 6.1/774=1 HA ALA 55 - H ARG 278 lone 5 86 - 6 - 6.1/774=1 HA GLU 91 - H ARG 278 lone 4 75 - 5 - HA GLU 91 - H ARG 78 lone 4 75 - 5 - HA HIS 75 - H LEU 245 lone 3 52 - 5 - HA HIS 75 - H LEU 45 lone 3 52 - 5 - HA ARG 78 - H LEU 245 lone 2 53 - 4 - 2522/4.8=1 HA ARG 78 - H LEU 45 lone 2 53 - 4 - 2522/4.8=1 HB THR 68 - H ARG 78 lone 2 93 - 2 - HB THR 64 - H ARG 78 lone 2 93 - 2 - HB THR 68 - H ARG 278 lone 2 93 - 2 - HB THR 64 - H ARG 278 lone 2 93 - 2 - HB THR 68 - H LEU 245 lone 1 46 - 3 - HB THR 68 - H LEU 45 lone 1 46 - 2 - HA LEU 54 - H LEU 245 lone 1 45 - 2 - HA LEU 54 - H LEU 45 lone 1 45 - 2 - HA ASP 62 - H ARG 278 lone 0 73 - 1 - HA ASP 62 - H ARG 78 lone 0 73 - 1 - HA LYS 80 - H LEU 245 lone 1 50 - 1 - HA LYS 80 - H LEU 45 lone 1 50 - 1 - HA ALA 55 - H LEU 245 lone 0 41 - 1 - HA ALA 55 - H LEU 45 lone 0 41 - 1 - HB THR 64 - H LEU 245 lone 0 46 - 1 - HB THR 64 - H LEU 45 lone 0 46 - 1 - HA GLU 91 - H LEU 245 lone 0 34 - 1 - HA GLU 91 - H LEU 45 lone 0 34 - 1 - HA GLN 81 - H LEU 245 lone 0 27 - 1 - HA GLN 81 - H LEU 45 lone 0 27 - 1 - HA ASP 62 - H LEU 245 lone 0 33 - 1 - HA ASP 62 - H LEU 45 lone 0 33 - 1 - Peak 770 from n15no.peaks (7.53, 7.53, 121.32 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 H LEU 45 - H LEU 45 OK 30 30 - 100 Peak 772 from n15no.peaks (1.43, 7.53, 121.32 ppm; 4.09 A): 3 out of 28 assignments used, quality = 0.98: HG2 ARG 78 + H ARG 78 OK 80 99 - 81 - 5.1=51, 3.0/2193=12, 1.8/2044=11, 3.0/2199=8...(18) * HG2 LYS 77 + H ARG 78 OK 75 100 - 75 - 5.0=54, 844/3.6=12, 1.8/773=9, 1932/4.7=7...(12) HG2 ARG 78 + H ARG 278 OK 66 99 - 66 - 1.8/2044=9, 2200=8, 3.0/2199=7, 5.2/1558=6...(25) HB2 LEU 79 - H ARG 78 OK 45 82 - 55 - 6.4=26, 4.0/1558=11, 1.8/773=6, 7.0/2193=4...(14) HG2 LYS 77 - H ARG 278 OK 41 100 - 41 - 844/3.6=7, 4.1/775=6, 4.9/826=5, 1932/4.7=5...(14) HB2 LEU 79 - H ARG 278 OK 38 82 - 46 - 4.0/1558=9, 1.8/773=5, 1661/4.6=4, 2578/6.8=3...(21) QB ALA 39 - H ARG 78 OK 16 100 - 16 - 2304/6.3=3, 2302/6.3=2, 2303/4.7=2, 578/4.6=2 QB ALA 39 - H ARG 278 OK 16 100 - 16 - 2304/6.4=3, 2302/6.4=2, 2303/4.7=2, 578/4.6=2 QB ALA 39 - H LEU 45 OK 12 54 - 22 - 2299/3.6=10, 2303/4.5=7, 2302/4.8=2, 2400/8.4=2 QB ALA 39 - H LEU 245 OK 11 54 - 21 - 2299/3.6=9, 2303/4.5=7, 2302/4.8=2, 2400/8.6=2 QB ALA 55 - H ARG 78 lone 9 100 - 9 - 5.5/774=2, 2304/6.3=1 QB ALA 55 - H ARG 278 lone 8 100 - 8 - 5.5/774=2, 2304/6.4=1 HB3 ARG 52 - H ARG 278 lone 3 97 - 3 - HB3 ARG 52 - H ARG 78 lone 3 97 - 3 - HG2 ARG 78 - H LEU 245 lone 3 53 - 5 - 1740/4.8=2 HG2 ARG 78 - H LEU 45 lone 3 53 - 5 - 1740/4.8=2 HG2 LYS 77 - H LEU 245 lone 2 54 - 4 - 1932/4.5=1 HG2 LYS 77 - H LEU 45 lone 2 54 - 4 - QB ALA 57 - H ARG 278 lone 2 60 - 3 - QB ALA 57 - H ARG 78 lone 2 60 - 3 - HB2 LEU 79 - H LEU 245 lone 1 39 - 3 - HB2 LEU 79 - H LEU 45 lone 1 39 - 3 - HB3 ARG 52 - H LEU 245 lone 1 50 - 2 - HB3 ARG 52 - H LEU 45 lone 1 50 - 2 - QB ALA 55 - H LEU 45 lone 1 54 - 2 - QB ALA 55 - H LEU 245 lone 1 54 - 2 - QB ALA 57 - H LEU 245 lone 0 26 - 1 - QB ALA 57 - H LEU 45 lone 0 26 - 1 - Peak 773 from n15no.peaks (1.58, 7.53, 121.32 ppm; 4.50 A): 4 out of 20 assignments used, quality = 0.97: HG3 LYS 77 + H ARG 78 OK 81 93 - 87 - 5.0=72, 2692/3.6=18, 830/4.7=13, 1.8/772=7...(14) HB3 LEU 79 + H ARG 78 OK 53 86 - 62 - 6.4=35, 4.0/1558=13, 1656/6.6=6, 7.0/2193=5...(14) HB3 LEU 79 + H ARG 278 OK 46 86 - 53 - 4.0/1558=11, 579/4.6=7, 1656/6.8=6, 528/6.3=5...(20) HG3 LYS 77 + H ARG 278 OK 43 93 - 46 - 2692/3.6=11, 830/4.7=9, 4.1/775=7, 4.9/826=6...(14) HB2 LEU 82 - H ARG 78 OK 11 97 - 12 - 579/4.6=2, 254/6.4=2, 544/7.5=1, 4.6/1244=1 HB2 LEU 82 - H ARG 278 OK 11 97 - 11 - 579/4.6=2, 1678/6.3=2, 4.6/1244=1 HG LEU 50 - H LEU 245 poor 6 54 - 11 - 1274/4.0=2, ~377=2, ~376=1, 2.9/1668=1 HG LEU 50 - H LEU 45 poor 6 54 - 11 - 1274/3.9=2, ~377=2, ~376=1, 2.9/1668=1 HG LEU 50 - H ARG 78 lone 4 100 - 4 - HG LEU 50 - H ARG 278 lone 4 100 - 4 - HB2 ARG 52 - H ARG 278 lone 3 78 - 4 - HB2 ARG 52 - H ARG 78 lone 3 78 - 4 - HB3 LEU 79 - H LEU 245 lone 2 41 - 6 - 530/4.7=1 HB3 LEU 79 - H LEU 45 lone 2 41 - 5 - 530/4.6=1 HG3 LYS 77 - H LEU 245 lone 2 46 - 4 - 1930/4.5=1 HG3 LYS 77 - H LEU 45 lone 2 46 - 4 - HB2 ARG 52 - H LEU 245 lone 1 36 - 4 - HB2 ARG 52 - H LEU 45 lone 1 36 - 4 - HB2 LEU 82 - H LEU 245 lone 1 50 - 2 - HB2 LEU 82 - H LEU 45 lone 1 50 - 2 - Peak 774 from n15no.peaks (1.85, 7.53, 121.32 ppm; 3.37 A): 0 out of 20 assignments used, low quality = 0.00: HG3 ARG 71 - H ARG 78 lone 5 98 - 5 - 770/5.1=2 HG3 ARG 71 - H ARG 278 lone 5 98 - 5 - 770/5.1=2 HB3 LEU 54 - H ARG 78 lone 4 99 - 4 - HB3 LEU 54 - H ARG 278 lone 4 99 - 4 - HB3 ARG 71 - H ARG 78 lone 2 96 - 3 - HG3 ARG 71 - H LEU 245 lone 3 56 - 4 - HB3 ARG 71 - H ARG 278 lone 2 96 - 3 - HG3 ARG 71 - H LEU 45 lone 2 56 - 4 - HB3 LEU 66 - H ARG 78 lone 2 94 - 2 - HB3 LEU 66 - H ARG 278 lone 2 94 - 2 - HB3 ARG 94 - H ARG 78 lone 1 93 - 1 - HB3 ARG 94 - H ARG 278 lone 1 93 - 1 - HB3 LEU 54 - H LEU 245 lone 1 58 - 1 - HB3 LEU 54 - H LEU 45 lone 1 58 - 1 - HB3 LEU 66 - H LEU 45 lone 1 51 - 1 - HB3 LEU 66 - H LEU 245 lone 1 51 - 1 - HB3 ARG 71 - H LEU 245 lone 0 53 - 1 - HB3 ARG 71 - H LEU 45 lone 0 53 - 1 - HB3 ARG 94 - H LEU 245 lone 0 50 - 1 - HB3 ARG 94 - H LEU 45 lone 0 50 - 1 - Peak 775 from n15no.peaks (4.01, 7.53, 121.32 ppm; 4.36 A): 3 out of 16 assignments used, quality = 0.93: * HA LYS 77 + H ARG 78 OK 82 82 - 100 - 3.6=100 HA LYS 77 + H ARG 278 OK 50 82 - 61 - 2311=10, 3.0/826=10, 825/4.7=7, 2692/5.0=6...(25) HA LYS 73 + H ARG 278 OK 26 84 - 31 - 2187/5.0=6, 2184/7.9=4, 825/4.7=4, 3.6/309=3...(11) HA LYS 73 - H ARG 78 OK 25 84 - 29 - 2187/5.0=5, 825/4.7=3, 2184/7.9=3, 3.6/309=3...(12) HB3 SER 83 - H ARG 78 lone 3 75 - 4 - 4.0/1244=1 HB3 SER 83 - H ARG 278 lone 3 75 - 3 - 4.0/1244=1 HA LYS 77 - H LEU 245 lone 2 39 - 5 - HA3 GLY 97 - H ARG 78 lone 2 100 - 2 - HA3 GLY 97 - H ARG 278 lone 2 100 - 2 - HA LYS 77 - H LEU 45 lone 2 39 - 4 - HA LYS 73 - H LEU 245 lone 1 40 - 3 - HA LYS 73 - H LEU 45 lone 1 40 - 3 - HA3 GLY 97 - H LEU 245 lone 1 54 - 1 - HA3 GLY 97 - H LEU 45 lone 0 54 - 1 - HB3 SER 83 - H LEU 245 lone 0 34 - 1 - HB3 SER 83 - H LEU 45 lone 0 34 - 1 - Peak 776 from n15no.peaks (3.19, 7.53, 121.32 ppm; 5.14 A): 3 out of 16 assignments used, quality = 0.98: * HD3 ARG 78 + H ARG 78 OK 83 94 - 88 - 6.3=55, 1.8/2199=15, 3.7/2193=14, 3.0/2044=13...(20) HD3 ARG 78 + H ARG 278 OK 71 94 - 75 - 1.8/2199=14, ~2521=12, 3.0/2044=11, 3.0/2200=11...(23) HD3 PRO 46 + H LEU 45 OK 51 51 - 100 - 4.8=100 HD3 PRO 46 - H LEU 245 OK 42 51 - 84 - 2065/3.0=17, 2062/4.7=16, 2061/4.0=15, 2060/4.8=12...(23) HD3 PRO 46 - H ARG 78 OK 30 98 - 30 - 2522/3.0=4, 1333/3.9=4, 1740/5.1=3, 1298/5.1=3...(11) HD3 PRO 46 - H ARG 278 OK 30 98 - 30 - 2522/3.0=4, 1333/4.0=4, 1740/5.1=3, 1298/5.1=3...(13) HD3 ARG 58 - H LEU 245 poor 10 50 - 20 - ~1395=4, ~2363=3, ~2366=3, 1691/4.0=2...(7) HD3 ARG 58 - H LEU 45 poor 9 50 - 19 - ~1395=3, ~2363=3, ~2366=3, 1691/3.9=2...(7) HD3 ARG 78 - H LEU 245 poor 7 47 - 14 - 1735/4.0=3, 1997/4.7=2, 1689/4.0=2, 2667/4.7=1 HD3 ARG 78 - H LEU 45 poor 7 47 - 14 - 1735/3.9=3, 1997/4.6=2, 1689/3.9=2, 2667/4.6=1 HD3 ARG 94 - H ARG 78 lone 4 98 - 4 - 3.9/774=1 HD3 ARG 94 - H ARG 278 lone 4 98 - 4 - 3.9/774=1 HD3 ARG 58 - H ARG 78 lone 3 97 - 3 - HD3 ARG 58 - H ARG 278 lone 3 97 - 3 - HD3 ARG 94 - H LEU 245 lone 2 52 - 4 - HD3 ARG 94 - H LEU 45 lone 2 52 - 4 - Peak 779 from n15no.peaks (1.24, 7.50, 121.51 ppm; 3.48 A): 2 out of 8 assignments used, quality = 0.95: * HB3 LEU 45 + H LEU 45 OK 82 99 - 83 - 3.9=69, 3.1/783=11, 3.1/1579=9, 3.0/785=6...(12) HB3 LEU 45 + H LEU 245 OK 72 99 - 72 - 1.8/782=12, 3.1/783=11, 1668=9, 3.0/780=9...(25) HB2 LEU 50 - H LEU 245 OK 12 79 - 15 - 6.7/790=3, 1.8/785=2, 1010/4.0=2, 377/3.0=2...(6) HB2 LEU 50 - H LEU 45 OK 11 79 - 14 - 6.7/790=3, 1010/3.9=2, 1.8/785=2, 377/3.0=2...(6) QG2 THR 68 - H LEU 245 poor 8 69 - 11 - 18/5.9=3, 2064/4.8=1, 2063/4.8=1, 377/3.0=1 QG2 THR 68 - H LEU 45 poor 7 69 - 11 - 18/5.9=3, 2064/4.8=1, 2063/4.8=1, 377/3.0=1 HG2 ARG 52 - H LEU 245 lone 3 77 - 4 - 7.2/790=3 HG2 ARG 52 - H LEU 45 lone 3 77 - 4 - 7.2/790=3 Peak 780 from n15no.peaks (4.55, 7.50, 121.51 ppm; 3.78 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 45 + H LEU 45 OK 99 99 - 100 - 3.0=100 HA LEU 45 + H LEU 245 OK 72 99 - 73 - 3.0/779=11, 3.0/782=11, 4.0/783=10, 379/4.7=10...(22) HA MET 98 - H LEU 245 lone 7 100 - 7 - HA MET 98 - H LEU 45 lone 6 100 - 6 - HA TYR 101 - H LEU 245 lone 5 99 - 5 - HA TYR 101 - H LEU 45 lone 5 99 - 5 - Peak 781 from n15no.peaks (8.31, 7.50, 121.51 ppm; 3.33 A): 4 out of 10 assignments used, quality = 0.84: * H ASP 44 + H LEU 45 OK 60 97 - 62 - 4.5=39, 838/4.6=8, 840/4.6=7, 3.6/789=6...(13) H ASP 44 + H LEU 245 OK 46 97 - 48 - 837=13, 3.6/789=5, 839/3.6=5, 844/5.3=4...(19) H TYR 59 + H LEU 245 OK 16 81 - 19 - 1822/4.3=4, 811/3.0=4, 4.0/784=2, 823/6.9=2...(8) H TYR 59 + H LEU 45 OK 14 81 - 17 - 811/3.0=4, 1822/4.6=4, 4.0/784=2, 823/6.9=2...(8) H LYS 77 - H LEU 245 lone 2 87 - 3 - H LYS 77 - H LEU 45 lone 2 87 - 3 - H SER 63 - H LEU 245 lone 2 89 - 2 - H SER 63 - H LEU 45 lone 2 89 - 2 - HE1 HIS 75 - H LEU 245 lone 1 72 - 1 - HE1 HIS 75 - H LEU 45 lone 1 72 - 1 - Peak 782 from n15no.peaks (0.87, 7.50, 121.51 ppm; 3.97 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 45 + H LEU 45 OK 100 100 - 100 - 3.9=100 HB2 LEU 45 + H LEU 245 OK 83 100 - 84 - 1.8/779=16, 3.1/783=14, 3.1/1579=12, 3.0/780=12...(26) QG1 VAL 102 - H LEU 245 lone 3 95 - 4 - QG2 VAL 102 - H LEU 245 lone 3 99 - 3 - QG1 VAL 102 - H LEU 45 lone 3 95 - 3 - QG2 VAL 102 - H LEU 45 lone 3 99 - 3 - QD2 LEU 54 - H LEU 245 lone 2 97 - 2 - QD2 LEU 54 - H LEU 45 lone 2 97 - 2 - QD2 LEU 82 - H LEU 245 lone 1 70 - 2 - QD2 LEU 82 - H LEU 45 lone 1 70 - 2 - Peak 783 from n15no.peaks (0.57, 7.50, 121.51 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.97: * QD1 LEU 45 + H LEU 45 OK 84 98 - 86 - 4.6=64, 379/3.0=18, 2.1/1579=15, 3.1/779=14...(15) QD1 LEU 45 + H LEU 245 OK 81 98 - 83 - 379/3.0=18, 2.1/1579=14, 3.1/779=12, 3.1/782=12...(24) Peak 784 from n15no.peaks (2.56, 7.50, 121.51 ppm; 4.17 A): 3 out of 12 assignments used, quality = 0.95: * HB3 ASP 44 + H LEU 45 OK 85 99 - 87 - 4.6=74, 4.0/781=12, 1.8/2153=11, 5.7/789=6...(12) HB3 ASP 44 + H LEU 245 OK 53 99 - 54 - 4.0/781=9, 1.8/2153=6, 5.7/789=5, 838/4.5=5...(18) HB3 TYR 59 + H LEU 245 OK 31 98 - 32 - ~1779=6, 1780/3.0=6, 2547/4.8=3, 4.0/781=3...(13) HB3 TYR 59 - H LEU 45 OK 30 98 - 30 - ~1779=6, 1780/3.0=5, 2547/4.8=3, 4.0/781=3...(12) HB2 PHE 60 - H LEU 245 lone 7 99 - 7 - 541/4.3=1, 334/3.6=1 HB2 PHE 60 - H LEU 45 lone 7 99 - 7 - 541/4.6=1, 334/3.6=1 HB2 HIS 69 - H LEU 245 lone 5 99 - 5 - HB2 HIS 69 - H LEU 45 lone 5 99 - 5 - HG3 GLN 81 - H LEU 245 lone 3 99 - 3 - HG3 GLN 81 - H LEU 45 lone 3 99 - 3 - HG2 GLU 91 - H LEU 245 lone 1 99 - 1 - HG2 GLU 91 - H LEU 45 lone 1 99 - 1 - Peak 785 from n15no.peaks (1.33, 7.50, 121.51 ppm; 3.92 A): 7 out of 14 assignments used, quality = 0.92: HG LEU 45 + H LEU 245 OK 61 77 - 79 - 2.1/783=17, 2.1/1579=14, 3.0/779=12, 3.0/782=12...(22) * HG LEU 45 + H LEU 45 OK 57 77 - 74 - 5.3=40, 2.1/783=18, 2.1/1579=15, 3.0/779=14...(10) HB3 ARG 58 + H LEU 245 OK 17 99 - 17 - 1394/3.0=4, 4.4/781=3, ~1393=2, ~2363=2...(6) HB3 LEU 50 + H LEU 245 OK 16 85 - 19 - 6.7/790=5, 1.8/779=3, 2465/4.0=2, 376/3.0=2...(7) HB3 LEU 50 + H LEU 45 OK 16 85 - 18 - 6.7/790=5, 2465/3.9=3, 1.8/779=2, 376/3.0=2...(7) HB3 ARG 58 + H LEU 45 OK 16 99 - 16 - 1394/3.0=4, 4.4/781=2, ~1393=2, ~2363=2...(6) HG3 ARG 58 + H LEU 245 OK 10 67 - 15 - ~2363=2, 2366/3.0=2, 4.9/781=2, ~1394=2...(7) HG3 ARG 58 - H LEU 45 poor 9 67 - 14 - ~2363=2, 2366/3.0=2, 4.9/781=2, ~1394=2...(7) HG13 ILE 61 - H LEU 245 lone 3 98 - 3 - HG13 ILE 61 - H LEU 45 lone 2 98 - 2 - HG LEU 79 - H LEU 245 lone 2 77 - 3 - 2.1/1579=1 HG LEU 79 - H LEU 45 lone 2 77 - 3 - 2.1/1579=1 HG2 ARG 94 - H LEU 245 lone 1 99 - 1 - HG2 ARG 94 - H LEU 45 lone 1 99 - 1 - Peak 786 from n15no.peaks (3.79, 7.50, 121.51 ppm; 4.29 A): 2 out of 14 assignments used, quality = 0.96: * HD2 PRO 46 + H LEU 45 OK 86 98 - 88 - 4.8=72, 2056/3.9=13, 2055/4.6=12, ~2065=12...(15) HD2 PRO 46 + H LEU 245 OK 75 98 - 77 - 2058=12, 2056/4.0=12, 2055/4.7=12, 3.8/780=11...(20) HA THR 68 - H LEU 245 OK 12 79 - 15 - 1888/4.8=3, 1889/8.6=2, 3.2/779=1, 1687/4.0=1...(7) HA THR 68 - H LEU 45 OK 12 79 - 15 - 1888/4.8=3, 1889/8.4=2, 3.2/779=1, 1687/3.9=1...(6) HA LYS 67 - H LEU 245 lone 8 99 - 8 - 407/8.6=1 HA LYS 67 - H LEU 45 lone 8 99 - 8 - 407/8.4=1 HA PHE 70 - H LEU 245 lone 5 92 - 6 - HA PHE 70 - H LEU 45 lone 5 92 - 6 - HB3 SER 63 - H LEU 245 lone 4 99 - 4 - HA SER 63 - H LEU 245 lone 4 83 - 4 - HB3 SER 63 - H LEU 45 lone 3 99 - 3 - HA SER 63 - H LEU 45 lone 3 83 - 4 - HA3 GLY 99 - H LEU 245 lone 2 59 - 3 - HA3 GLY 99 - H LEU 45 lone 2 59 - 3 - Peak 789 from n15no.peaks (4.27, 7.50, 121.51 ppm; 4.39 A): 2 out of 12 assignments used, quality = 0.77: * HA PRO 43 + H LEU 45 OK 55 100 - 55 - 6.9=26, 3.6/781=15, 5.7/784=6, 6.2/791=6...(10) HA PRO 43 + H LEU 245 OK 48 100 - 49 - 3.6/781=11, 2616=10, 6.2/791=6, 845/4.5=4...(17) HA GLU 40 - H LEU 45 poor 8 69 - 12 - 8.8/791=3, 1540/4.8=2, 845/4.5=2, 277/6.7=1 HA GLU 40 - H LEU 245 poor 8 69 - 11 - 8.8/791=3, 1540/4.8=2, 845/4.5=2, 277/6.7=1 HA VAL 102 - H LEU 245 lone 4 87 - 4 - HA VAL 102 - H LEU 45 lone 4 87 - 4 - HA HIS 69 - H LEU 245 lone 3 79 - 4 - HA HIS 69 - H LEU 45 lone 3 79 - 4 - HA LEU 82 - H LEU 245 lone 2 79 - 2 - HA LEU 82 - H LEU 45 lone 2 79 - 2 - HA VAL 84 - H LEU 245 lone 0 61 - 1 - HA VAL 84 - H LEU 45 lone 0 61 - 1 - Peak 790 from n15no.peaks (2.70, 7.50, 121.51 ppm; 4.31 A): 0 out of 2 assignments used, low quality = 0.00: HB3 HIS 51 - H LEU 245 lone 7 100 - 7 - 840/4.5=2 HB3 HIS 51 - H LEU 45 lone 6 100 - 6 - 840/4.5=2 Peak 791 from n15no.peaks (2.39, 7.50, 121.51 ppm; 4.73 A): 2 out of 8 assignments used, quality = 0.70: * HB3 ASP 42 + H LEU 45 OK 46 100 - 46 - 1705/3.9=13, 1995/4.6=13, 1703/3.9=11, 6.2/789=7...(10) HB3 ASP 42 + H LEU 245 OK 45 100 - 45 - 1705/4.0=13, 1995/4.7=12, 1703/4.0=11, 6.2/789=6...(11) HG2 GLN 81 - H LEU 245 lone 2 92 - 2 - HG2 GLN 81 - H LEU 45 lone 2 92 - 2 - HG3 GLN 89 - H LEU 245 lone 2 93 - 2 - HG2 GLN 89 - H LEU 245 lone 2 93 - 2 - HG2 GLN 89 - H LEU 45 lone 2 93 - 2 - HG3 GLN 89 - H LEU 45 lone 2 93 - 2 - Peak 793 from n15no.peaks (1.75, 8.38, 122.65 ppm; 4.25 A): 0 out of 0 assignments used, low quality = 0.00: Peak 795 from n15no.peaks (1.42, 8.37, 123.99 ppm; 3.10 A): 2 out of 14 assignments used, quality = 0.96: * QB ALA 55 + H ALA 55 OK 93 93 - 100 - 2.9=100 QB ALA 55 + H ALA 255 OK 48 93 - 52 - 2399=12, 3.6/797=8, 2.1/2135=7, 1560/4.6=4...(21) QB ALA 57 - H ALA 55 OK 16 75 - 22 - 2.9/801=6, 8.3=5, 5.5/797=5, 2654/3.0=2 QB ALA 57 - H ALA 255 OK 15 75 - 21 - 2.9/801=6, 5.5/797=4, 443/4.6=2, 2654/3.0=2...(8) HB3 ARG 52 - H ALA 255 lone 8 81 - 10 - 6.1/802=3, 7.9/798=1, 398/4.7=1 HB3 ARG 52 - H ALA 55 lone 8 81 - 9 - 6.1/802=3, 7.9/798=1, 755/7.5=1 QB ALA 39 - H ALA 255 lone 7 97 - 7 - 2399=2 QB ALA 39 - H ALA 55 lone 7 97 - 7 - 2399=2 HG2 ARG 78 - H ALA 55 lone 5 88 - 5 - HG2 ARG 78 - H ALA 255 lone 5 88 - 5 - HG2 LYS 77 - H ALA 55 lone 2 96 - 2 - HG2 LYS 77 - H ALA 255 lone 1 96 - 2 - HB2 LEU 79 - H ALA 55 lone 1 58 - 2 - HB2 LEU 79 - H ALA 255 lone 1 58 - 2 - Peak 796 from n15no.peaks (4.16, 8.37, 123.99 ppm; 3.50 A): 3 out of 18 assignments used, quality = 0.96: * HA ALA 55 + H ALA 55 OK 77 77 - 100 - 3.0=100 HA LEU 54 + H ALA 55 OK 69 70 - 97 - 3.6=95, 3.0/798=12, 3.0/1638=9, 4.3/2134=7...(14) HA ALA 55 + H ALA 255 OK 45 77 - 58 - 2135=12, 2.1/2399=11, 3.6/797=10, 5.7/391=5...(22) HA LEU 54 - H ALA 255 OK 42 70 - 60 - 3.0/798=10, 3.0/1716=9, 3.0/1638=7, 4.3/2134=7...(21) HA LEU 50 - H ALA 255 poor 10 97 - 10 - 2135=2 HA LEU 50 - H ALA 55 lone 9 97 - 9 - 2135=2 HA GLN 81 - H ALA 255 lone 8 93 - 8 - 2.9/801=1 HA GLN 81 - H ALA 55 lone 7 93 - 7 - 2.9/801=1 HB THR 64 - H ALA 55 lone 3 68 - 4 - HB THR 64 - H ALA 255 lone 3 68 - 4 - HA LYS 80 - H ALA 55 lone 2 58 - 4 - HA LYS 80 - H ALA 255 lone 2 58 - 4 - HA GLU 93 - H ALA 255 lone 2 91 - 2 - HA GLU 93 - H ALA 55 lone 2 91 - 2 - HA GLU 91 - H ALA 255 lone 1 87 - 2 - HA GLU 91 - H ALA 55 lone 1 87 - 1 - HB THR 68 - H ALA 55 lone 1 68 - 2 - HB THR 68 - H ALA 255 lone 1 68 - 2 - Peak 797 from n15no.peaks (8.95, 8.37, 123.99 ppm; 3.68 A): 2 out of 2 assignments used, quality = 0.84: * H CYS 56 + H ALA 55 OK 64 95 - 68 - 4.6=50, 443/2.9=10, 4.6/801=6, 2011/7.3=4...(14) H CYS 56 + H ALA 255 OK 55 95 - 58 - 444=22, 1560/2.9=8, 3.6/2399=8, 3.6/2135=7...(18) Peak 798 from n15no.peaks (9.30, 8.37, 123.99 ppm; 3.88 A): 2 out of 4 assignments used, quality = 0.92: * H LEU 54 + H ALA 55 OK 76 96 - 79 - 4.6=59, 3.6/802=11, 4.0/1638=8, 3.0/796=8...(13) H LEU 54 + H ALA 255 OK 69 96 - 71 - 391=19, 3.6/802=11, 4.0/1716=9, 1641/4.6=7...(20) H GLY 47 - H ALA 255 lone 6 96 - 6 - 703/3.6=2, 703/3.0=1 H GLY 47 - H ALA 55 lone 6 96 - 6 - 703/3.6=2, 703/3.0=1 Peak 799 from n15no.peaks (1.73, 8.37, 123.99 ppm; 4.29 A): 2 out of 10 assignments used, quality = 0.94: HG LEU 54 + H ALA 255 OK 76 93 - 82 - 2134=20, 2.9/1716=13, 2.1/803=13, 2.9/1638=11...(23) HG LEU 54 + H ALA 55 OK 75 93 - 81 - 5.3=54, 2.1/803=14, 2.9/1638=13, 5.2/391=10...(17) HG LEU 82 - H ALA 55 lone 7 77 - 8 - 2516/4.9=1, 525/4.3=1, 1356/4.9=1, 1110/4.3=1 HG LEU 82 - H ALA 255 lone 7 77 - 8 - 2516/5.0=1, 525/4.6=1, 1356/5.0=1, 1110/4.6=1 HD3 LYS 77 - H ALA 55 lone 2 87 - 3 - HD3 LYS 77 - H ALA 255 lone 2 87 - 3 - HG3 ARG 94 - H ALA 255 lone 2 85 - 2 - HG3 ARG 94 - H ALA 55 lone 2 85 - 2 - HD3 LYS 80 - H ALA 255 lone 2 66 - 3 - HD3 LYS 80 - H ALA 55 lone 2 66 - 3 - Peak 800 from n15no.peaks (8.37, 8.37, 123.99 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H ALA 55 + H ALA 55 OK 97 97 - 100 Peak 801 from n15no.peaks (7.96, 8.37, 123.99 ppm; 4.45 A): 2 out of 6 assignments used, quality = 0.75: H ALA 57 + H ALA 255 OK 52 97 - 54 - 472/4.6=13, 4.6/797=12, 476/5.0=6, 5.9/2399=6...(15) * H ALA 57 + H ALA 55 OK 47 97 - 49 - 7.9=18, 4.6/797=14, 476/4.9=6, 473/7.3=5...(11) H GLN 81 - H ALA 255 lone 7 81 - 8 - 516/5.4=2, 2.9/796=1 H GLN 81 - H ALA 55 lone 6 81 - 8 - 516/5.3=2 H LYS 67 - H ALA 255 lone 5 73 - 7 - 4.2/1569=2 H LYS 67 - H ALA 55 lone 5 73 - 7 - 4.2/1569=2 Peak 802 from n15no.peaks (4.97, 8.37, 123.99 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.72: * HA CYS 53 + H ALA 55 OK 48 81 - 59 - 6.9=25, 3.6/391=15, 1720/4.3=10, 5.8/1638=7...(12) HA CYS 53 + H ALA 255 OK 47 81 - 57 - 3.6/391=14, 1720/4.6=9, 390/4.7=9, 5.8/1716=7...(16) Peak 803 from n15no.peaks (0.87, 8.37, 123.99 ppm; 4.53 A): 2 out of 10 assignments used, quality = 0.96: * QD2 LEU 54 + H ALA 55 OK 83 88 - 94 - 4.9=79, 2.1/2134=18, 907/4.3=17, 3.1/1638=14...(19) QD2 LEU 54 + H ALA 255 OK 74 88 - 84 - 2.1/2134=17, 3.1/1716=14, 907/4.6=14, 4.4/391=12...(22) QD2 LEU 82 - H ALA 55 poor 6 56 - 10 - 2.1/799=1, 1359/5.3=1, 1114/4.3=1 QD2 LEU 82 - H ALA 255 poor 6 56 - 10 - 2.1/799=1, 1359/5.4=1, 1114/4.6=1 QG2 VAL 102 - H ALA 255 lone 5 95 - 6 - QG2 VAL 102 - H ALA 55 lone 5 95 - 5 - QG1 VAL 102 - H ALA 255 lone 5 85 - 5 - QG1 VAL 102 - H ALA 55 lone 5 85 - 5 - HB2 LEU 45 - H ALA 255 lone 4 96 - 4 - HB2 LEU 45 - H ALA 55 lone 4 96 - 4 - Peak 804 from n15no.peaks (4.26, 8.37, 121.56 ppm; 3.20 A): 0 out of 0 assignments used, low quality = 0.00: Peak 805 from n15no.peaks (8.38, 8.37, 121.56 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 806 from n15no.peaks (2.03, 8.37, 121.56 ppm; 3.90 A): 0 out of 0 assignments used, low quality = 0.00: Peak 807 from n15no.peaks (4.51, 8.37, 121.56 ppm; 3.96 A): 0 out of 0 assignments used, low quality = 0.00: Peak 808 from n15no.peaks (4.41, 8.33, 121.49 ppm; 3.60 A): 0 out of 0 assignments used, low quality = 0.00: Peak 809 from n15no.peaks (1.81, 8.33, 121.49 ppm; 4.54 A): 0 out of 0 assignments used, low quality = 0.00: Peak 810 from n15no.peaks (1.62, 8.33, 121.49 ppm; 4.56 A): 0 out of 0 assignments used, low quality = 0.00: Peak 811 from n15no.peaks (4.55, 8.33, 120.36 ppm; 3.05 A): 4 out of 8 assignments used, quality = 0.72: * HA ARG 58 + H TYR 59 OK 46 61 - 75 - 3.6=63, 3.8/817=6, 3.0/1525=6, 3.0/816=5...(10) HA LEU 45 + H TYR 259 OK 21 100 - 21 - 1779/4.0=3, 655/4.6=3, 1780/4.0=2, 3.0/781=2...(9) HA LEU 45 + H TYR 59 OK 20 100 - 20 - 1779/4.0=3, 655/4.7=3, 1780/4.0=2, 6.5/1822=2...(9) HA ARG 58 + H TYR 259 OK 20 61 - 32 - 3.8/817=5, 3.0/1525=5, 3.0/816=4, 3.8/813=4...(13) HA TYR 101 - H TYR 259 lone 7 99 - 7 - 655/4.6=1 HA MET 98 - H TYR 259 lone 7 100 - 7 - 655/4.6=1 HA TYR 101 - H TYR 59 lone 7 99 - 7 - HA MET 98 - H TYR 59 lone 6 100 - 6 - 655/4.7=1 Peak 812 from n15no.peaks (2.56, 8.33, 120.36 ppm; 3.54 A): 4 out of 12 assignments used, quality = 0.97: * HB3 TYR 59 + H TYR 59 OK 81 99 - 82 - 4.0=67, 1.8/2291=15, 2.5/815=11, 4.4/820=4...(14) HB3 TYR 59 + H TYR 259 OK 55 99 - 55 - 1.8/2291=10, 2293=10, 2.5/815=9, 1396/3.0=5...(23) HB2 PHE 60 + H TYR 59 OK 44 100 - 44 - 7.3=11, 2.5/815=5, 1700/3.0=4, 304/4.5=4...(16) HB2 PHE 60 + H TYR 259 OK 42 100 - 42 - 2.5/815=5, 1396/3.0=4, 2273/6.4=4, 4.4/820=4...(19) HB3 ASP 44 - H TYR 259 OK 29 98 - 30 - 1.8/1822=14, 2293=4, 5.7/823=3, 6.6/2442=3...(7) HB3 ASP 44 - H TYR 59 OK 28 98 - 28 - 1.8/1822=13, 2293=4, 5.7/823=3, 6.6/2442=3...(7) HB2 HIS 69 - H TYR 259 lone 9 99 - 9 - 3.0/823=2, 2484/4.0=1 HB2 HIS 69 - H TYR 59 lone 9 99 - 9 - 3.0/823=2, 2484/4.0=1 HG3 GLN 81 - H TYR 259 lone 5 100 - 5 - 3.9/2425=2 HG3 GLN 81 - H TYR 59 lone 5 100 - 5 - 3.9/2425=2 HG2 GLU 91 - H TYR 259 lone 1 99 - 1 - HG2 GLU 91 - H TYR 59 lone 1 99 - 1 - Peak 813 from n15no.peaks (1.36, 8.33, 120.36 ppm; 3.57 A): 4 out of 8 assignments used, quality = 0.94: * HG3 ARG 58 + H TYR 59 OK 67 100 - 67 - 4.9=40, 1.8/817=13, 3.0/1525=9, 3.8/811=9...(12) HG3 ARG 58 + H TYR 259 OK 52 100 - 52 - 1.8/817=11, 1920=7, 3.0/1525=7, 3.0/816=6...(18) HB3 ARG 58 + H TYR 59 OK 46 61 - 76 - 4.4=53, 3.0/811=11, 3.0/817=11, 1.8/816=10...(12) HB3 ARG 58 + H TYR 259 OK 33 61 - 55 - 3.0/817=9, 1525=8, 1.8/816=7, 3.0/1920=6...(17) HG LEU 79 - H TYR 259 lone 5 99 - 5 - HG LEU 79 - H TYR 59 lone 5 99 - 5 - HG2 ARG 94 - H TYR 59 lone 2 74 - 3 - HG2 ARG 94 - H TYR 259 lone 2 74 - 3 - Peak 814 from n15no.peaks (2.94, 8.33, 120.36 ppm; 3.66 A): 4 out of 10 assignments used, quality = 0.96: HB2 TYR 59 + H TYR 59 OK 69 81 - 85 - 4.0=74, 2.5/815=12, 1.8/2293=12, 4.4/820=4...(15) * HD2 ARG 58 + H TYR 59 OK 53 93 - 57 - 6.2=20, 3.0/817=11, 3.0/813=9, 3.5/1525=8...(11) HB2 TYR 59 + H TYR 259 OK 51 81 - 63 - 2291=14, 2.5/815=9, 1.8/2293=8, 2287/4.6=7...(27) HD2 ARG 58 + H TYR 259 OK 49 93 - 52 - 3.0/817=9, 3.0/813=7, 3.5/1525=6, 3.5/816=5...(19) HB2 CYS 53 - H TYR 259 OK 23 98 - 23 - 88/4.6=4, 1773/4.0=4, 2243/4.6=3, 246/3.0=2...(7) HB3 ASP 62 - H TYR 259 OK 21 99 - 21 - 1773/4.0=3, 88/4.6=3, 3.8/1331=3, 2.9/2146=3 HB2 CYS 53 - H TYR 59 OK 21 98 - 21 - 88/4.5=4, 2243/4.7=3, 1773/4.0=3, 246/3.0=2...(6) HB3 ASP 62 - H TYR 59 OK 21 99 - 21 - 1773/4.0=3, 3.8/1331=3, 88/4.5=3, 2.9/2146=2 HB3 HIS 69 - H TYR 259 lone 7 81 - 9 - 3.0/823=2, 1.8/812=1 HB3 HIS 69 - H TYR 59 lone 7 81 - 9 - 3.0/823=2, 1.8/812=1 Peak 815 from n15no.peaks (7.05, 8.33, 120.36 ppm; 3.63 A): 4 out of 4 assignments used, quality = 0.91: * QD TYR 59 + H TYR 59 OK 64 87 - 73 - 4.5=53, 2.5/2291=13, 2.5/2293=10, 2.2/820=7...(15) QD TYR 59 + H TYR 259 OK 50 87 - 58 - 100=10, 2.5/2291=9, 2287/4.0=8, 2.5/2293=7...(21) QD PHE 60 + H TYR 59 OK 31 64 - 48 - 6.6=17, 2.2/820=6, 2.5/812=5, 115/4.5=4...(16) QD PHE 60 + H TYR 259 OK 26 64 - 40 - 2.2/820=6, 2.5/812=4, 104/3.0=3, 115/4.6=3...(19) Peak 816 from n15no.peaks (0.96, 8.33, 120.36 ppm; 4.10 A): 2 out of 12 assignments used, quality = 0.97: * HB2 ARG 58 + H TYR 59 OK 92 99 - 92 - 4.4=80, 1.8/1525=15, 3.0/817=14, 3.0/811=14...(14) HB2 ARG 58 + H TYR 259 OK 69 99 - 69 - 3.0/817=12, 1.8/1525=11, 1528=9, 3.0/813=9...(20) QD1 ILE 61 - H TYR 59 OK 27 81 - 34 - 8.8=10, 2.1/1532=3, 5.5/1331=2, ~2628=2...(14) QD1 ILE 61 - H TYR 259 OK 25 81 - 31 - 2.1/1532=3, 196/8.8=3, ~2628=2, ~2629=2...(16) HG LEU 66 - H TYR 259 OK 16 72 - 22 - 2640/6.4=2, 2648/4.6=2, 1895/6.8=2, 1895/4.0=2...(10) HG LEU 66 - H TYR 59 OK 14 72 - 20 - 2648/4.7=2, 2640/6.6=2, 1895/4.0=2, 2481/4.0=2...(9) QD1 LEU 50 - H TYR 259 poor 8 69 - 12 - 7.1/821=5, 4.5/1527=2, 301/6.5=1 QD1 LEU 50 - H TYR 59 poor 8 69 - 11 - 7.1/821=5, 4.5/1527=2, 301/6.4=1 QD1 LEU 54 - H TYR 259 lone 6 77 - 8 - 8.4/2010=2, 3.9/2425=1, 654/4.6=1 QD1 LEU 54 - H TYR 59 lone 5 77 - 7 - 8.4/2010=2, 3.9/2425=1 QG2 VAL 84 - H TYR 259 lone 3 99 - 3 - QG2 VAL 84 - H TYR 59 lone 3 99 - 3 - Peak 817 from n15no.peaks (1.52, 8.33, 120.36 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.98: * HG2 ARG 58 + H TYR 59 OK 93 100 - 93 - 4.9=80, 1.8/813=15, 3.0/1525=14, 3.8/811=13...(18) HG2 ARG 58 + H TYR 259 OK 79 100 - 79 - 2362=14, 1519/4.3=13, 1520/4.3=13, 1.8/813=12...(22) HG2 LYS 76 - H TYR 59 lone 2 83 - 2 - HG2 LYS 76 - H TYR 259 lone 2 83 - 2 - Peak 818 from n15no.peaks (4.67, 8.33, 120.36 ppm; 4.09 A): 0 out of 0 assignments used, low quality = 0.00: Peak 819 from n15no.peaks (8.34, 8.33, 120.36 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H TYR 59 + H TYR 59 OK 98 98 - 100 Peak 820 from n15no.peaks (6.71, 8.33, 120.36 ppm; 4.47 A): 4 out of 4 assignments used, quality = 0.92: QE TYR 59 + H TYR 59 OK 54 85 - 63 - 6.4=33, 2.2/815=17, 4.4/2291=12, 4.4/2293=9...(11) QE PHE 60 + H TYR 59 OK 48 87 - 55 - 8.7=14, 277/4.4=10, 2.2/815=8, 2294/4.0=4...(15) QE PHE 60 + H TYR 259 OK 47 87 - 54 - 277/4.3=11, 2.2/815=7, 147/6.4=6, 2294/4.0=5...(17) QE TYR 59 + H TYR 259 OK 40 85 - 47 - 2.2/815=13, 4.4/2291=9, 218/4.6=7, 2294/4.0=6...(12) Peak 821 from n15no.peaks (2.70, 8.33, 120.36 ppm; 4.44 A): 0 out of 2 assignments used, low quality = 0.00: HB3 HIS 51 - H TYR 59 lone 9 99 - 9 - 1486/7.3=1, 108/6.6=1, 1699/7.3=1, 6.9/1527=1 HB3 HIS 51 - H TYR 259 lone 9 99 - 9 - 1699/6.8=1, 108/6.4=1, 1486/7.9=1, 6.9/1527=1 Peak 823 from n15no.peaks (4.27, 8.33, 120.36 ppm; 4.31 A): 0 out of 12 assignments used, low quality = 0.43: HA PRO 43 - H TYR 259 OK 25 100 - 25 - 2.3/2442=14, 5.7/1822=7, 5.7/812=2, 6.9/781=1...(6) HA PRO 43 - H TYR 59 OK 24 100 - 25 - 2.3/2442=13, 5.7/1822=7, 5.7/812=2, 4/2442=1...(6) HA HIS 69 - H TYR 259 lone 7 79 - 8 - 181/4.0=1, 3.0/812=1, 180/4.0=1 HA HIS 69 - H TYR 59 lone 7 79 - 8 - 181/4.0=1, 180/4.0=1, 3.0/812=1 HA LEU 82 - H TYR 59 lone 3 79 - 4 - 5.4/2425=2 HA LEU 82 - H TYR 259 lone 3 79 - 3 - 5.4/2425=2 HA VAL 102 - H TYR 59 lone 2 87 - 2 - 5.3/811=1 HA VAL 102 - H TYR 259 lone 2 87 - 2 - 5.3/811=1 HA GLU 40 - H TYR 259 lone 1 69 - 2 - HA GLU 40 - H TYR 59 lone 1 69 - 2 - HA VAL 84 - H TYR 59 lone 1 61 - 2 - HA VAL 84 - H TYR 259 lone 1 61 - 1 - Peak 824 from n15no.peaks (1.91, 8.29, 119.41 ppm; 2.95 A): 5 out of 24 assignments used, quality = 0.91: * HB3 LYS 77 + H LYS 77 OK 56 97 - 58 - 4.0=39, 3.0/830=9, 3.0/1932=5, 4.2/826=4...(9) HB3 LYS 76 + H LYS 77 OK 45 96 - 47 - 4.5=29, 3.7/827=7, 3.0/828=4, 3.0/1926=3...(8) HB3 LYS 76 + H LYS 277 OK 34 96 - 36 - 3.7/827=7, 3.0/831=6, 2263=5, 640/3.6=4...(11) HB3 LYS 77 + H LYS 277 OK 33 97 - 34 - 3.0/830=6, 3.0/825=5, 3.0/1932=3, 4.2/826=3...(13) HB2 ARG 78 + H LYS 77 OK 20 87 - 23 - 7.1=7, 3.9/826=5, 3.0/836=3, 3.0/832=2...(7) HB3 HIS 75 - H LYS 77 OK 18 83 - 21 - 4.7/827=5, 7.9=5, 1.8/835=3, 4.0/826=2...(7) HB3 HIS 75 - H LYS 277 OK 17 83 - 21 - 4.7/827=5, 1.8/835=3, 4.0/826=3, 2388/4.6=2...(8) HB2 ARG 78 - H LYS 277 OK 14 87 - 16 - 3.9/826=3, 3.0/836=2, 5.7/825=2, 2193/4.7=2...(6) HB3 LYS 73 - H LYS 277 poor 10 96 - 10 - 3.0/825=3, 6.2/833=2, 2263=1, 2.9/828=1 HB3 LYS 73 - H LYS 77 lone 9 96 - 9 - 3.0/825=2, 6.2/833=1, 2263=1, 2.9/828=1 HB3 LYS 80 - H LYS 277 lone 6 94 - 7 - HB2 LYS 80 - H LYS 277 lone 6 94 - 7 - HB3 LYS 80 - H LYS 77 lone 6 94 - 6 - HB2 LYS 80 - H LYS 77 lone 6 94 - 6 - HB3 GLU 85 - H LYS 77 lone 4 97 - 4 - 1.8/836=2 HB3 GLU 85 - H LYS 277 lone 3 97 - 3 - 1.8/836=1 HB3 LYS 67 - H LYS 277 lone 1 92 - 2 - HB3 LYS 67 - H LYS 77 lone 1 92 - 1 - HB2 GLU 40 - H LYS 77 lone 1 94 - 1 - HB2 GLU 40 - H LYS 277 lone 1 94 - 1 - HG3 PRO 37 - H LYS 77 lone 1 94 - 1 - HG3 PRO 37 - H LYS 277 lone 1 94 - 1 - HB VAL 102 - H LYS 77 lone 1 85 - 1 - HB VAL 102 - H LYS 277 lone 0 85 - 0 - Peak 825 from n15no.peaks (4.01, 8.29, 119.41 ppm; 3.50 A): 2 out of 8 assignments used, quality = 0.95: * HA LYS 77 + H LYS 77 OK 90 90 - 100 - 3.0=100 HA LYS 77 + H LYS 277 OK 52 90 - 58 - 2265=10, 4.1/830=7, 2312/4.6=7, 3.6/826=6...(22) HA LYS 73 - H LYS 277 OK 27 91 - 30 - 2184/4.6=7, 2187/4.9=4, 5.4/833=3, 2184/827=2...(13) HA LYS 73 - H LYS 77 OK 24 91 - 26 - 2184/4.7=6, 2187/4.9=4, 5.4/833=3, 775/4.7=2...(11) HA3 GLY 97 - H LYS 277 lone 1 95 - 1 - HA3 GLY 97 - H LYS 77 lone 1 95 - 1 - HB3 SER 83 - H LYS 277 lone 1 53 - 1 - HB3 SER 83 - H LYS 77 lone 1 53 - 1 - Peak 826 from n15no.peaks (7.53, 8.29, 119.41 ppm; 3.57 A): 4 out of 8 assignments used, quality = 0.92: * H ARG 78 + H LYS 77 OK 63 97 - 64 - 4.7=45, 5.0/830=8, 5.0/1932=4, 4.2/824=4...(13) H ARG 78 + H LYS 277 OK 48 97 - 50 - 1557=9, 3.6/825=6, 5.0/830=5, 775/3.0=5...(23) H HIS 75 + H LYS 277 OK 37 91 - 41 - 4.6/827=8, 1280/4.6=7, 3.6/833=6, 5.8/831=4...(13) H HIS 75 + H LYS 77 OK 33 91 - 37 - 7.5=11, 4.6/827=9, 3.6/833=5, 4.0/835=3...(10) H LEU 45 - H LYS 277 lone 4 63 - 7 - 5.9/833=2, 8.8/834=1 H LEU 45 - H LYS 77 lone 4 63 - 6 - 5.9/833=2, 8.8/834=1 HE21 GLN 81 - H LYS 277 lone 2 96 - 2 - HE21 GLN 81 - H LYS 77 lone 2 96 - 2 - Peak 827 from n15no.peaks (7.64, 8.29, 119.41 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.90: * H LYS 76 + H LYS 77 OK 69 97 - 71 - 4.7=47, 2312/3.0=11, 1925/5.3=6, 1922/5.3=6...(17) H LYS 76 + H LYS 277 OK 67 97 - 69 - 1302=15, 2312/3.0=11, 1961/3.6=9, 3.0/831=9...(30) Peak 828 from n15no.peaks (1.67, 8.29, 119.41 ppm; 4.05 A): 4 out of 12 assignments used, quality = 0.96: * HG3 LYS 76 + H LYS 77 OK 69 94 - 73 - 5.3=45, 4.8/827=11, 169/3.6=7, 1.8/1926=7...(20) HG3 LYS 76 + H LYS 277 OK 60 94 - 64 - 823/3.6=11, 4.8/827=10, 4.1/831=9, 1922/4.6=8...(26) HD3 LYS 76 + H LYS 77 OK 47 81 - 59 - 6.3=26, 3.0/1923=7, 3.0/2261=7, 828/5.3=7...(14) HD3 LYS 76 + H LYS 277 OK 40 81 - 50 - 5.0/831=7, 6.1/827=7, 3.0/2261=7, 3.0/1923=6...(16) HG3 LYS 73 - H LYS 277 OK 20 98 - 21 - 4.2/825=4, 6.6/833=3, 1439/3.0=2, 608/4.6=1...(8) HG3 LYS 73 - H LYS 77 OK 18 98 - 18 - 4.2/825=3, 6.6/833=3, 1439/3.0=2, 608/4.7=1...(8) HB2 LEU 54 - H LYS 277 lone 3 98 - 3 - HB2 LEU 54 - H LYS 77 lone 3 98 - 3 - HG2 ARG 71 - H LYS 277 lone 3 78 - 4 - HG2 ARG 71 - H LYS 77 lone 2 78 - 3 - HD3 LYS 67 - H LYS 277 lone 2 61 - 3 - HD3 LYS 67 - H LYS 77 lone 2 61 - 3 - Peak 829 from n15no.peaks (8.30, 8.29, 119.41 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H LYS 77 + H LYS 77 OK 97 97 - 100 Peak 830 from n15no.peaks (1.57, 8.29, 119.41 ppm; 3.96 A): 2 out of 6 assignments used, quality = 0.89: * HG3 LYS 77 + H LYS 77 OK 76 97 - 78 - 4.9=52, 2692/3.0=18, 1.8/1932=11, ~844=9...(15) HG3 LYS 77 + H LYS 277 OK 53 97 - 55 - 2692/3.0=11, 1930=10, 1.8/1932=8, 4.1/825=7...(16) HG LEU 50 - H LYS 277 lone 2 94 - 2 - HG LEU 50 - H LYS 77 lone 2 94 - 2 - HB2 LEU 82 - H LYS 277 lone 2 73 - 3 - HB2 LEU 82 - H LYS 77 lone 2 73 - 3 - Peak 831 from n15no.peaks (3.70, 8.29, 119.41 ppm; 4.12 A): 2 out of 4 assignments used, quality = 0.80: * HA LYS 76 + H LYS 77 OK 61 61 - 100 - 3.6=100 HA LYS 76 + H LYS 277 OK 48 61 - 79 - 3.0/827=17, 1961/4.6=9, 827/4.8=9, 823/4.8=8...(35) HD3 PRO 43 - H LYS 277 poor 8 68 - 11 - 2.3/836=4, 610/4.6=2, 641/4.6=2 HD3 PRO 43 - H LYS 77 poor 7 68 - 10 - 2.3/836=4, 610/4.7=2, 641/4.5=2 Peak 832 from n15no.peaks (1.43, 8.29, 119.41 ppm; 4.20 A): 3 out of 14 assignments used, quality = 0.96: * HG2 LYS 77 + H LYS 77 OK 82 93 - 88 - 4.9=62, 1.8/830=23, 844/3.0=14, ~2692=13...(16) HG2 LYS 77 + H LYS 277 OK 59 93 - 64 - 1.8/830=16, 1932=11, 844/3.0=8, ~2692=8...(19) HG2 ARG 78 + H LYS 77 OK 43 97 - 44 - 7.6=17, 1.8/836=8, 5.1/826=7, 2688/3.0=4...(11) HG2 ARG 78 - H LYS 277 OK 33 97 - 34 - 1.8/836=6, 2200/4.7=5, 5.1/826=5, 2688/3.0=3...(12) HB2 LEU 79 - H LYS 277 OK 28 90 - 32 - 2578/3.6=10, 3.1/2202=4, 6.4/826=3, 2688/3.0=2...(11) HB2 LEU 79 - H LYS 77 OK 26 90 - 30 - 2578/3.6=10, 6.4/826=4, 3.1/2202=4, 1661/7.2=3...(8) QB ALA 39 - H LYS 77 lone 8 92 - 9 - 2303=4, 2304/8.8=1, 2688/3.0=1 QB ALA 39 - H LYS 277 lone 7 92 - 7 - 2303=3, 2688/3.0=1 QB ALA 55 - H LYS 77 lone 5 96 - 5 - 2303=1 QB ALA 55 - H LYS 277 lone 4 96 - 4 - 2303=1 HB3 ARG 52 - H LYS 277 lone 3 97 - 3 - HB3 ARG 52 - H LYS 77 lone 3 97 - 3 - QB ALA 92 - H LYS 277 lone 2 66 - 3 - QB ALA 92 - H LYS 77 lone 2 66 - 3 - Peak 833 from n15no.peaks (4.39, 8.29, 119.41 ppm; 4.15 A): 4 out of 10 assignments used, quality = 0.58: HA ASP 74 + H LYS 277 OK 27 97 - 28 - 6.4/827=6, 3.6/826=6, 7.8/831=3, 6.1/835=3...(10) * HA ASP 74 + H LYS 77 OK 22 97 - 23 - 6.4/827=6, 3.6/826=5, 6.1/835=3, 5.4/825=2...(7) HA PRO 46 + H LYS 277 OK 15 97 - 15 - 5.2/834=6, 7.0/690=4, 3.8/836=2, 696/690=1 HA PRO 46 + H LYS 77 OK 14 97 - 14 - 5.2/834=5, 7.0/690=3, 3.8/836=2, 696/690=1 HA PRO 86 - H LYS 77 lone 2 94 - 3 - 6.1/836=1 HA PRO 86 - H LYS 277 lone 2 94 - 2 - HA SER 83 - H LYS 277 lone 2 92 - 2 - HA SER 83 - H LYS 77 lone 2 92 - 2 - HA GLU 90 - H LYS 277 lone 2 96 - 2 - HA GLU 90 - H LYS 77 lone 2 96 - 2 - Peak 834 from n15no.peaks (4.18, 8.29, 119.41 ppm; 4.76 A): 0 out of 10 assignments used, low quality = 0.30: HA3 GLY 47 - H LYS 277 OK 17 87 - 20 - 3.6/690=13, 5.2/833=4, 692/690=1, 6.3/836=1 HA3 GLY 47 - H LYS 77 OK 15 87 - 18 - 3.6/690=11, 5.2/833=4, 692/690=2, 6.3/836=1 HA GLU 93 - H LYS 277 lone 2 91 - 2 - HA GLU 93 - H LYS 77 lone 2 91 - 2 - HA LEU 50 - H LYS 277 lone 2 63 - 2 - HA LEU 50 - H LYS 77 lone 2 63 - 2 - HA ALA 92 - H LYS 77 lone 1 75 - 2 - HA ALA 92 - H LYS 277 lone 1 75 - 2 - HA CYS 56 - H LYS 77 lone 1 77 - 2 - HA CYS 56 - H LYS 277 lone 1 77 - 2 - Peak 835 from n15no.peaks (2.99, 8.29, 119.41 ppm; 4.60 A): 5 out of 16 assignments used, quality = 0.93: HB2 HIS 75 + H LYS 277 OK 51 80 - 64 - 4.7/827=14, 2028/4.6=11, 203/3.0=7, 4.0/826=6...(24) HB2 HIS 75 + H LYS 77 OK 48 80 - 60 - 7.9=20, 4.7/827=14, 203/3.0=6, 4.0/826=6...(18) HE3 LYS 76 + H LYS 77 OK 45 77 - 58 - 7.6=22, 3.9/1923=8, 3.9/1926=7, 3.0/828=6...(12) HE3 LYS 76 + H LYS 277 OK 43 77 - 55 - 2261=9, 3.9/828=7, 6.4/831=6, 7.3/827=6...(17) HE3 LYS 80 + H LYS 277 OK 10 97 - 11 - 203/3.0=2, 2261=1 HE3 LYS 80 - H LYS 77 lone 10 97 - 10 - 203/3.0=2, 2261=1 HE3 LYS 67 - H LYS 277 lone 6 95 - 7 - 2261=1 HE3 LYS 67 - H LYS 77 lone 6 95 - 6 - HD2 ARG 52 - H LYS 277 lone 5 77 - 7 - 2262/4.9=1 HD2 ARG 52 - H LYS 77 lone 4 77 - 5 - 2262/4.9=1 HD3 ARG 52 - H LYS 277 lone 3 87 - 4 - HD3 ARG 52 - H LYS 77 lone 3 87 - 3 - HD2 ARG 94 - H LYS 277 lone 3 77 - 4 - HD2 ARG 94 - H LYS 77 lone 3 77 - 3 - HG SER 63 - H LYS 277 lone 3 80 - 3 - HG SER 63 - H LYS 77 lone 2 80 - 3 - Peak 836 from n15no.peaks (2.04, 8.29, 119.41 ppm; 4.14 A): 8 out of 18 assignments used, quality = 0.85: HG3 ARG 78 + H LYS 77 OK 39 96 - 41 - 7.6=16, 2044/4.7=7, 1.8/832=5, 8.5/830=3...(13) HG3 ARG 78 + H LYS 277 OK 29 96 - 31 - 2044/4.7=5, 5.1/826=5, 1.8/832=4, 7.0/825=3...(12) HG3 PRO 43 + H LYS 277 OK 22 89 - 25 - 762/3.6=19, 762/831=3, 2.3/831=2 HG3 PRO 43 + H LYS 77 OK 21 89 - 23 - 762/3.6=18, 2.3/831=2, 762/1962=2 HB2 GLU 85 + H LYS 77 OK 17 91 - 18 - 2336/4.7=7, 1457/5.7=3, 2337/7.2=2, 1463/8.8=2 HB2 GLU 85 + H LYS 277 OK 14 91 - 16 - 2336/4.7=7, 1457/6.3=3, 2337/7.9=2, 2336/826=1 HG3 PRO 46 + H LYS 277 OK 13 98 - 13 - 6.3/834=4, 3.8/833=4, 7.7/690=3 HG3 PRO 46 + H LYS 77 OK 12 98 - 13 - 6.3/834=4, 3.8/833=4, 7.7/690=2 HB3 PRO 43 - H LYS 77 lone 4 94 - 4 - 3.0/831=2 HG2 PRO 37 - H LYS 77 lone 3 93 - 4 - HB3 PRO 43 - H LYS 277 lone 3 94 - 4 - 3.0/831=2 HG2 PRO 37 - H LYS 277 lone 3 93 - 3 - HB3 GLU 91 - H LYS 77 lone 2 97 - 2 - HB3 GLU 91 - H LYS 277 lone 2 97 - 2 - HB3 GLU 93 - H LYS 277 lone 2 72 - 2 - HB3 GLU 90 - H LYS 77 lone 2 88 - 2 - HB3 GLU 93 - H LYS 77 lone 2 72 - 2 - HB3 GLU 90 - H LYS 277 lone 1 88 - 2 - Peak 837 from n15no.peaks (7.51, 8.30, 118.57 ppm; 3.43 A): 4 out of 8 assignments used, quality = 0.89: * H LEU 45 + H ASP 44 OK 65 100 - 65 - 4.5=43, 4.6/838=9, 4.6/840=8, 789/3.6=7...(14) H LEU 45 + H ASP 244 OK 53 100 - 53 - 781=15, 789/3.6=6, 3.6/839=5, 5.3/844=4...(20) H HIS 75 + H ASP 244 OK 19 97 - 19 - 524/4.1=7, 2152/4.1=2, 2616/3.6=2, 527/7.5=1 H HIS 75 + H ASP 44 OK 17 97 - 18 - 524/4.0=7, 2616/3.6=2, 2152/4.0=2, 527/7.6=1 H ARG 78 - H ASP 244 poor 10 78 - 12 - 1557=2 H ARG 78 - H ASP 44 poor 9 78 - 11 - 1557=2, 2616/3.6=1 HE21 GLN 81 - H ASP 244 lone 1 62 - 2 - HE21 GLN 81 - H ASP 44 lone 1 62 - 1 - Peak 838 from n15no.peaks (2.54, 8.30, 118.57 ppm; 3.53 A): 2 out of 12 assignments used, quality = 0.84: * HB3 ASP 44 + H ASP 44 OK 77 98 - 79 - 4.0=69, 1.8/840=17, 4.6/781=7, 7.3/843=3...(8) HB3 ASP 44 + H ASP 244 OK 32 98 - 32 - 1.8/840=7, 3.0/839=6, 4.6/781=5, 334/3.0=3...(12) HB3 TYR 59 - H ASP 244 lone 5 78 - 7 - 784/4.5=2, 334/3.0=1, 541/4.1=1, 1780/5.9=1 HB3 TYR 59 - H ASP 44 lone 5 78 - 6 - 784/4.5=2, 334/3.0=1, 541/4.0=1 HB2 PHE 60 - H ASP 244 lone 3 88 - 3 - 541/4.1=1, 334/3.0=1 HB2 PHE 60 - H ASP 44 lone 3 88 - 3 - 541/4.0=1 HB2 HIS 69 - H ASP 244 lone 2 94 - 2 - HB2 HIS 69 - H ASP 44 lone 2 94 - 2 - HG3 GLN 81 - H ASP 244 lone 1 87 - 1 - HG3 GLN 81 - H ASP 44 lone 1 87 - 1 - HG2 GLU 91 - H ASP 244 lone 1 96 - 1 - HG2 GLU 91 - H ASP 44 lone 1 96 - 1 - Peak 839 from n15no.peaks (4.62, 8.30, 118.57 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 44 + H ASP 44 OK 100 100 - 100 - 3.0=100 HA ASP 44 - H ASP 244 OK 39 100 - 39 - 3.6/781=9, 3.0/838=7, 3.0/840=6, 5.3/845=3...(15) HA GLU 85 - H ASP 244 lone 6 62 - 9 - 335/4.1=5, 334/4.1=1, ~902=1 HA GLU 85 - H ASP 44 lone 5 62 - 8 - 335/4.0=5, 334/4.0=1, ~902=1 Peak 840 from n15no.peaks (2.71, 8.30, 118.57 ppm; 3.98 A): 4 out of 6 assignments used, quality = 0.83: * HB2 ASP 44 + H ASP 44 OK 70 70 - 99 - 4.0=98, 1.8/838=25, 4.6/781=9, 7.3/843=4...(8) HB2 ASP 44 + H ASP 244 OK 28 70 - 39 - 1.8/838=10, 3.0/839=8, 4.6/781=7, 2153/4.5=4...(12) HB3 HIS 51 + H ASP 244 OK 11 95 - 12 - 790/4.5=9, 790/781=2 HB3 HIS 51 + H ASP 44 OK 11 95 - 11 - 790/4.5=8, 790/781=2 HB2 ASN 65 - H ASP 244 lone 1 78 - 1 - HB2 ASN 65 - H ASP 44 lone 1 78 - 1 - Peak 841 from n15no.peaks (8.31, 8.30, 118.57 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H ASP 44 + H ASP 44 OK 98 98 - 100 Peak 842 from n15no.peaks (3.84, 8.30, 118.57 ppm; 4.19 A): 2 out of 16 assignments used, quality = 0.87: * HD2 PRO 43 + H ASP 44 OK 75 100 - 75 - 5.6=42, 2.3/843=20, 1.8/846=14, 1307/3.6=8...(12) HD2 PRO 43 + H ASP 244 OK 49 100 - 49 - 1.8/846=11, 2.3/843=10, 3.6/845=6, 1307/3.6=5...(16) HD3 PRO 37 - H ASP 244 poor 9 85 - 10 - 761/5.0=2, 1307/3.6=2, 2.3/1531=2, 628/4.3=1 HD2 PRO 37 - H ASP 244 poor 9 85 - 10 - 761/5.0=2, 1307/3.6=2, 2.3/1531=2, 628/4.3=1 HD2 PRO 37 - H ASP 44 lone 8 85 - 10 - 761/5.0=2, 1307/3.6=2, 2.3/1531=2, 628/4.1=1 HD3 PRO 37 - H ASP 44 lone 8 85 - 10 - 761/5.0=2, 1307/3.6=2, 2.3/1531=2, 628/4.1=1 HA3 GLY 48 - H ASP 44 lone 5 93 - 6 - 3.0/690=3, 5.3/846=2 HA3 GLY 48 - H ASP 244 lone 5 93 - 6 - 3.0/690=3, 5.3/846=2 HA LEU 79 - H ASP 244 lone 4 62 - 7 - 4.0/2202=1 HA LEU 79 - H ASP 44 lone 4 62 - 6 - 4.0/2202=1 HB2 SER 100 - H ASP 244 lone 2 98 - 2 - HB2 SER 100 - H ASP 44 lone 2 98 - 2 - HA THR 64 - H ASP 244 lone 1 95 - 2 - HA THR 64 - H ASP 44 lone 1 95 - 2 - HA3 GLY 99 - H ASP 244 lone 0 65 - 1 - HA3 GLY 99 - H ASP 44 lone 0 65 - 1 - Peak 843 from n15no.peaks (1.95, 8.30, 118.57 ppm; 4.15 A): 2 out of 8 assignments used, quality = 0.84: * HG2 PRO 43 + H ASP 44 OK 73 100 - 74 - 5.0=56, 2.3/842=14, 2.3/846=13, 1.8/1531=8...(7) HG2 PRO 43 + H ASP 244 OK 38 100 - 38 - 2.3/846=10, 2.3/842=9, 3.8/845=5, 2.3/1531=5...(10) HB3 ARG 78 - H ASP 244 lone 6 95 - 6 - 3.9/837=2 HB3 ARG 78 - H ASP 44 lone 5 95 - 5 - 3.9/837=2 HG3 PRO 46 - H ASP 44 lone 3 31 - 10 - 6.7/781=5, 7.8/844=4 HG3 PRO 46 - H ASP 244 lone 3 31 - 8 - 6.7/781=4, 7.8/844=3 HB2 LYS 73 - H ASP 44 lone 2 100 - 2 - HB2 LYS 73 - H ASP 244 lone 2 100 - 2 - Peak 844 from n15no.peaks (1.28, 8.30, 118.57 ppm; 4.46 A): 0 out of 4 assignments used, low quality = 0.40: HG LEU 45 - H ASP 44 OK 24 62 - 38 - 8.0=17, 5.3/781=9, 8.1/838=5, 8.1/840=5...(6) HG LEU 45 - H ASP 244 OK 21 62 - 34 - 5.3/781=7, 2592/4.5=5, 1701/7.5=5, 2608/5.9=4...(11) HG2 ARG 52 - H ASP 244 lone 2 87 - 2 - 7.2/840=1 HG2 ARG 52 - H ASP 44 lone 2 87 - 2 - 7.2/840=1 Peak 845 from n15no.peaks (4.28, 8.30, 118.57 ppm; 4.10 A): 2 out of 12 assignments used, quality = 0.96: * HA PRO 43 + H ASP 44 OK 92 92 - 100 - 3.6=100 HA PRO 43 + H ASP 244 OK 48 92 - 52 - 3.6/846=8, 3.8/843=7, 4/4.3=7, 3.6/842=7...(14) HA ALA 39 - H ASP 44 OK 20 78 - 26 - 2.1/2303=12, ~2299=9, 2441/4.1=2, 627/4.1=2...(6) HA ALA 39 - H ASP 244 OK 20 78 - 26 - 2.1/2303=12, ~2299=8, 2441/4.3=2, 627/4.3=2...(6) HA GLU 40 - H ASP 44 OK 17 96 - 18 - 5.0/2303=6, 277/4.1=3, 627/4.1=2, 406/5.6=2...(6) HA GLU 40 - H ASP 244 OK 17 96 - 18 - 5.0/2303=6, 277/4.3=2, 627/4.3=2, 406/5.6=2...(6) HA LEU 82 - H ASP 244 lone 3 99 - 3 - HA LEU 82 - H ASP 44 lone 3 99 - 3 - HA VAL 102 - H ASP 244 lone 3 100 - 3 - HA VAL 102 - H ASP 44 lone 3 100 - 3 - HA ALA 96 - H ASP 244 lone 2 70 - 3 - 370/2303=1, 370/2303=1 HA ALA 96 - H ASP 44 lone 2 70 - 3 - 370/2303=1, 370/2303=1 Peak 846 from n15no.peaks (3.67, 8.30, 118.57 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.95: * HD3 PRO 43 + H ASP 44 OK 86 98 - 87 - 5.6=60, 2.3/843=23, 1.8/842=18, 406/3.6=14...(14) HD3 PRO 43 + H ASP 244 OK 65 98 - 67 - 2.3/843=12, 1.8/842=12, 1308/3.6=12, 2445/4.3=11...(18) HA3 GLY 49 - H ASP 244 OK 21 85 - 25 - 2097/6.4=7, 2094/6.7=6, 1308/3.6=2, 2445/4.3=2...(7) HA3 GLY 49 - H ASP 44 OK 19 85 - 23 - 2094/7.2=5, 2097/7.0=5, 1308/3.6=3, 2445/4.1=2...(7) Peak 847 from n15no.peaks (3.79, 8.14, 116.17 ppm; 3.46 A): 4 out of 14 assignments used, quality = 0.99: HA LYS 67 + H THR 68 OK 88 92 - 95 - 3.6=91, 3.0/854=12, 3.0/848=6, 4.1/857=6...(15) * HA THR 68 + H THR 68 OK 81 81 - 100 - 3.0=100 HA LYS 67 + H THR 268 OK 46 92 - 50 - 3.0/854=10, 1983=7, 1984/4.6=6, 4.1/857=4...(17) HA THR 68 + H THR 268 OK 46 81 - 57 - 1894=11, 3.6/1228=9, 3.2/850=7, 3.0/849=6...(23) HA PHE 70 - H THR 268 OK 23 89 - 26 - 3.0/855=5, 1514/4.7=4, 6.4/1228=3, 6.1/856=2...(10) HA PHE 70 - H THR 68 OK 21 89 - 23 - 3.0/855=6, 1514/4.6=5, 8.0/850=2, 6.1/856=2 HA SER 63 - H THR 68 OK 20 84 - 24 - 1977/4.6=5, 2383/6.8=3, 2708/6.8=3, 3.6/855=2...(10) HA SER 63 - H THR 268 OK 20 84 - 24 - 1977/4.6=5, 2383/7.7=2, 2708/7.7=2, 3.6/855=2...(9) HD2 PRO 46 - H THR 268 poor 9 82 - 11 - 2064/4.0=2, ~1888=2, 3.0/857=1, ~1887=1 HD2 PRO 46 - H THR 68 poor 9 82 - 11 - 2064/4.0=2, ~1888=2, 3.0/857=1, ~1887=1 HB3 SER 63 - H THR 68 lone 7 87 - 8 - 4.4/855=2 HB3 SER 63 - H THR 268 lone 7 87 - 8 - 4.4/855=2 HA3 GLY 99 - H THR 68 lone 1 65 - 1 - HA3 GLY 99 - H THR 268 lone 1 65 - 1 - Peak 848 from n15no.peaks (1.88, 8.14, 116.17 ppm; 3.70 A): 6 out of 26 assignments used, quality = 0.91: * HB3 LYS 67 + H THR 68 OK 62 85 - 73 - 4.6=52, 3.9/854=11, 2.9/857=8, 3.0/847=7...(12) HB3 LYS 67 + H THR 268 OK 37 85 - 44 - 3.9/854=9, 3.0/1983=7, 2.9/857=6, 1233/3.6=4...(13) HB3 LEU 66 + H THR 68 OK 29 77 - 38 - 7.4=12, 4.2/854=10, 1233/3.6=3, 5.8/853=3...(11) HB3 LEU 66 + H THR 268 OK 28 77 - 36 - 4.2/854=8, 1233/3.6=3, 562/4.6=3, 6.0/1983=3...(18) HB3 ARG 71 + H THR 268 OK 16 73 - 22 - ~1887=4, 1886/3.0=2, ~1885=2, ~1886=2...(9) HB3 ARG 71 + H THR 68 OK 15 73 - 21 - ~1887=4, 1886/3.0=2, 6.9/855=2, ~1885=2...(8) HB3 HIS 75 - H THR 268 lone 7 91 - 7 - HB3 HIS 75 - H THR 68 lone 6 91 - 7 - HB3 LEU 54 - H THR 68 lone 5 60 - 8 - 1122/6.8=1 HB3 LEU 54 - H THR 268 lone 4 60 - 7 - HB3 ARG 94 - H THR 68 lone 3 79 - 4 - HB3 ARG 94 - H THR 268 lone 3 79 - 4 - HB2 ARG 78 - H THR 68 lone 3 89 - 3 - HB2 ARG 78 - H THR 268 lone 3 89 - 3 - HB3 LYS 76 - H THR 268 lone 3 77 - 3 - HB2 GLU 40 - H THR 268 lone 3 82 - 3 - 5.7/853=1 HB3 LYS 76 - H THR 68 lone 3 77 - 3 - HB2 GLU 40 - H THR 68 lone 3 82 - 3 - 5.7/853=1 HB VAL 102 - H THR 268 lone 1 90 - 1 - HB VAL 102 - H THR 68 lone 1 90 - 1 - HB3 LYS 77 - H THR 268 lone 1 60 - 1 - HB3 LYS 77 - H THR 68 lone 1 60 - 1 - HB3 GLU 85 - H THR 268 lone 1 71 - 1 - HB3 GLU 85 - H THR 68 lone 1 71 - 1 - HB3 LYS 73 - H THR 268 lone 0 53 - 1 - HB3 LYS 73 - H THR 68 lone 0 53 - 1 - Peak 849 from n15no.peaks (4.14, 8.14, 116.17 ppm; 3.48 A): 4 out of 20 assignments used, quality = 0.90: * HB THR 68 + H THR 68 OK 77 91 - 84 - 3.9=73, 2.1/850=16, ~857=8, 4.6/1228=7...(12) HB THR 68 + H THR 268 OK 42 91 - 47 - 2172=10, 2.1/850=9, 3.0/1894=7, 4.6/1228=6...(14) HB THR 64 + H THR 68 OK 12 91 - 14 - 2172=4, 6.1/853=2, 4.0/855=2, 2170/4.6=2 HB THR 64 + H THR 268 OK 12 91 - 13 - 2172=4, 6.1/853=2, 4.0/855=2, 2170/4.7=1 HA LYS 80 - H THR 68 lone 7 88 - 7 - 3.0/851=2 HA LYS 80 - H THR 268 lone 7 88 - 7 - 3.0/851=2 HA LEU 50 - H THR 268 lone 5 77 - 7 - 3.0/850=1, 3.9/2386=1 HA LEU 50 - H THR 68 lone 5 77 - 7 - 3.0/850=1, 3.9/2386=1 HA GLN 81 - H THR 268 lone 4 88 - 5 - HA GLN 81 - H THR 68 lone 4 88 - 5 - HA LEU 54 - H THR 68 lone 4 92 - 4 - HA LEU 54 - H THR 268 lone 4 92 - 4 - HA ARG 78 - H THR 268 lone 3 84 - 3 - HA ARG 78 - H THR 68 lone 3 84 - 3 - HA HIS 75 - H THR 268 lone 3 55 - 5 - HA HIS 75 - H THR 68 lone 3 55 - 5 - HA ALA 55 - H THR 68 lone 2 92 - 2 - HA ALA 55 - H THR 268 lone 2 92 - 2 - HA GLU 91 - H THR 268 lone 1 92 - 1 - HA GLU 91 - H THR 68 lone 1 92 - 1 - Peak 850 from n15no.peaks (1.22, 8.14, 116.17 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.93: * QG2 THR 68 + H THR 68 OK 86 92 - 93 - 4.0=84, 857/3.0=19, 2.1/849=15, 4.2/1228=10...(13) QG2 THR 68 + H THR 268 OK 48 92 - 52 - 4.2/1228=9, 857/3.0=9, 2.1/849=8, 3.2/1894=8...(17) HB2 LEU 50 - H THR 68 poor 9 91 - 10 - 857/3.0=2, 787/3.9=2, 3.1/2386=2 HB2 LEU 50 - H THR 268 poor 9 91 - 10 - 857/3.0=2, 787/4.0=2, 3.1/2386=2 HB3 LEU 45 - H THR 268 lone 4 50 - 7 - HB3 LEU 45 - H THR 68 lone 4 50 - 7 - Peak 851 from n15no.peaks (7.59, 8.14, 116.17 ppm; 3.81 A): 6 out of 6 assignments used, quality = 0.94: * H HIS 69 + H THR 68 OK 72 92 - 79 - 4.6=57, 489/4.0=12, 4.6/849=8, 490/6.3=5...(16) H HIS 69 + H THR 268 OK 61 92 - 66 - 1228=19, 489/4.0=7, 3.6/1894=7, 4.2/850=6...(24) QE PHE 70 + H THR 68 OK 17 67 - 25 - 1987/3.6=4, 141/6.8=3, 140/6.8=3, 2477/3.0=3...(10) QE PHE 70 + H THR 268 OK 15 67 - 22 - 1987/3.6=4, 2477/3.0=3, 573/4.6=3, 141/7.7=2...(9) H LYS 80 + H THR 68 OK 13 85 - 15 - 2170/3.9=1, 1653/6.3=1, 1910/6.8=1, 548/6.8=1...(6) H LYS 80 + H THR 268 OK 12 85 - 14 - 3.0/849=1, 1653/6.9=1 Peak 852 from n15no.peaks (8.14, 8.14, 116.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.84: * H THR 68 + H THR 68 OK 84 84 - 100 Peak 853 from n15no.peaks (4.33, 8.13, 116.17 ppm; 4.06 A): 0 out of 6 assignments used, low quality = 0.20: HA ASN 65 - H THR 68 OK 11 78 - 15 - 6.9/854=5, 5.8/848=2, 5.8/855=2, 7.9/847=1...(7) HA ASN 65 - H THR 268 OK 10 78 - 13 - 6.9/854=4, 7.9/1983=2, 5.8/848=2, 5.8/855=1 HA ALA 96 - H THR 268 lone 7 80 - 8 - 576/4.6=2, 723/7.0=2, 2552/4.0=1 HA ALA 96 - H THR 68 lone 6 80 - 8 - 576/4.6=2, 723/7.8=1, 2552/3.9=1 HA ALA 39 - H THR 268 lone 5 73 - 6 - 576/4.6=2, 723/7.0=1 HA ALA 39 - H THR 68 lone 4 73 - 6 - 576/4.6=2, 2552/3.9=1 Peak 854 from n15no.peaks (7.98, 8.14, 116.17 ppm; 3.98 A): 2 out of 4 assignments used, quality = 0.91: * H LYS 67 + H THR 68 OK 77 92 - 84 - 4.6=65, 3.0/847=8, 565/5.5=7, 3.9/848=7...(18) H LYS 67 + H THR 268 OK 62 92 - 68 - 571=17, 1984/3.6=11, 3.0/1983=8, 565/5.5=6...(25) H ALA 57 - H THR 68 lone 2 71 - 3 - H ALA 57 - H THR 268 lone 2 71 - 2 - Peak 855 from n15no.peaks (7.89, 8.14, 116.17 ppm; 4.15 A): 6 out of 10 assignments used, quality = 0.71: H PHE 70 + H THR 68 OK 33 75 - 43 - 8.0=14, 4.6/1228=11, 7.2/850=5, 4.5/856=5...(12) H PHE 70 + H THR 268 OK 27 75 - 36 - 4.6/1228=9, 487/4.7=6, 4.5/856=4, 6.8/1894=3...(12) H THR 64 + H THR 68 OK 14 84 - 17 - 5.8/853=4, 4.0/2172=2, 487/4.6=2, 3.6/847=2...(6) H THR 64 + H THR 268 OK 13 84 - 16 - 5.8/853=3, 4.0/2172=2, 487/4.7=2, 3.6/847=2...(6) H GLY 49 + H THR 268 OK 11 79 - 13 - 862=2, ~1889=2, 864/3.0=2 H GLY 49 + H THR 68 OK 11 79 - 13 - 862=2, ~1889=2, 864/3.0=2 H LEU 82 - H THR 268 lone 4 85 - 5 - H LEU 82 - H THR 68 lone 4 85 - 5 - H ALA 39 - H THR 268 lone 2 50 - 4 - 3.0/853=3 H ALA 39 - H THR 68 lone 2 50 - 4 - 3.0/853=3 Peak 856 from n15no.peaks (2.94, 8.14, 116.17 ppm; 4.76 A): 4 out of 20 assignments used, quality = 0.84: HB3 HIS 69 + H THR 68 OK 56 86 - 65 - 7.1=30, 4.0/1228=16, 6.9/850=8, 4.5/855=8...(13) HB3 HIS 69 + H THR 268 OK 48 86 - 56 - 4.0/1228=14, 1943/4.7=9, 4.5/855=6, 1892/3.0=6...(16) HB2 CYS 53 + H THR 68 OK 18 77 - 23 - 2235/6.8=7, 2248/4.6=4, 2241/8.8=4, 1892/3.0=3 HB2 CYS 53 + H THR 268 OK 14 77 - 18 - 2235/7.7=6, 2248/4.7=4, 1892/3.0=2, 2234/8.6=2 HB2 HIS 75 - H THR 68 poor 8 62 - 12 - 2619/3.6=2, 1.8/848=1, 1892/3.0=1 HB2 HIS 75 - H THR 268 poor 8 62 - 12 - 2619/3.6=2, 1.8/848=1, 1892/3.0=1 HB2 TYR 59 - H THR 68 lone 7 86 - 8 - 482/4.6=1, 2481/7.6=1, 180/6.1=1 HG SER 63 - H THR 68 poor 7 62 - 11 - 5.6/855=2, 4.0/847=2 HG SER 63 - H THR 268 poor 7 62 - 10 - 5.6/855=2, 4.0/847=2 HB2 TYR 59 - H THR 268 lone 6 86 - 7 - 482/4.7=1 HB3 ASP 62 - H THR 68 lone 5 84 - 6 - 8.1/855=1, 6.3/847=1 HB3 ASP 62 - H THR 268 lone 5 84 - 6 - 8.1/855=1, 6.3/847=1 HD2 ARG 94 - H THR 68 lone 3 65 - 5 - ~1888=1 HE3 LYS 76 - H THR 268 lone 3 65 - 5 - 3.0/857=1 HD2 ARG 94 - H THR 268 lone 3 65 - 5 - ~1888=1 HE3 LYS 76 - H THR 68 lone 3 65 - 5 - 3.0/857=1 HD2 ARG 58 - H THR 68 lone 3 92 - 3 - HD2 ARG 58 - H THR 268 lone 3 92 - 3 - HD2 ARG 52 - H THR 68 lone 3 65 - 4 - HD2 ARG 52 - H THR 268 lone 3 65 - 4 - Peak 857 from n15no.peaks (1.63, 8.14, 116.17 ppm; 4.64 A): 4 out of 10 assignments used, quality = 0.93: * HG2 LYS 67 + H THR 68 OK 77 92 - 84 - 5.5=59, 1235/3.6=15, 5.0/854=13, 2.9/848=11...(18) HG2 LYS 67 + H THR 268 OK 59 92 - 64 - 565/4.6=12, 5.0/854=11, 1235/3.6=10, 4.1/1983=8...(20) HB2 PRO 46 + H THR 268 OK 13 91 - 15 - ~1888=3, ~1887=2, 5.2/2073=1, 1235/3.6=1...(6) HB2 PRO 46 + H THR 68 OK 13 91 - 14 - ~1888=3, ~1887=2, 5.2/2073=1, 1235/3.6=1...(6) HD2 LYS 76 - H THR 268 lone 8 91 - 9 - 1235/3.6=2, 565/4.6=1 HD2 LYS 76 - H THR 68 lone 8 91 - 8 - 1235/3.6=2, 565/4.6=1 HB3 LEU 79 - H THR 68 lone 4 48 - 8 - 4.2/851=2 HB3 LEU 79 - H THR 268 lone 4 48 - 8 - 4.2/851=2 HB2 ARG 52 - H THR 68 lone 3 58 - 4 - 7.2/856=1 HB2 ARG 52 - H THR 268 lone 2 58 - 4 - Peak 859 from n15no.peaks (7.92, 7.90, 106.85 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H GLY 49 + H GLY 49 OK 97 97 - 100 Peak 860 from n15no.peaks (3.62, 7.90, 106.85 ppm; 3.56 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA3 GLY 49 - H GLY 49 Peak 861 from n15no.peaks (3.95, 7.90, 106.85 ppm; 3.53 A): 2 out of 4 assignments used, quality = 0.93: * HA2 GLY 49 + H GLY 49 OK 87 87 - 100 - 3.0=100 HA2 GLY 49 + H GLY 249 OK 48 87 - 55 - 1.8/2092=8, 2091=8, 1336/3.0=7, 3.5/598=6...(19) HA ILE 61 - H GLY 249 OK 13 86 - 15 - 694/4.6=2, 600/4.6=2, 1336/3.0=2, 2555/6.8=1...(6) HA ILE 61 - H GLY 49 OK 13 86 - 15 - 600/4.6=2, 694/4.7=2, 1336/3.0=2, 2555/6.8=1...(6) Peak 862 from n15no.peaks (8.12, 7.90, 106.85 ppm; 3.70 A): 6 out of 16 assignments used, quality = 0.90: * H GLY 48 + H GLY 49 OK 60 99 - 60 - 4.7=50, 694/3.0=9, 691/7.5=3, 7.6/598=2 H GLY 48 + H GLY 249 OK 48 99 - 49 - 689=11, 694/3.0=9, 688/3.5=7, 3.0/866=7...(13) H ASP 42 + H GLY 249 OK 24 99 - 24 - 1560/3.5=9, 1561/3.0=4, 507/7.3=3, 501/3.5=3...(6) H ASP 42 + H GLY 49 OK 24 99 - 24 - 1560/3.5=8, 1561/3.0=4, 507/6.9=4, 501/3.5=3...(6) H THR 68 + H GLY 49 OK 11 99 - 11 - 855=3, ~1889=2, 3.0/864=2 H THR 68 + H GLY 249 OK 11 99 - 11 - 855=3, ~1889=2, 3.0/864=2 H MET 98 - H GLY 49 lone 2 99 - 2 - H TYR 87 - H GLY 49 lone 2 79 - 3 - H TYR 87 - H GLY 249 lone 2 79 - 3 - H MET 98 - H GLY 249 lone 2 99 - 2 - H PHE 41 - H GLY 49 lone 2 79 - 3 - H PHE 41 - H GLY 249 lone 2 79 - 3 - H SER 100 - H GLY 49 lone 2 79 - 2 - H SER 100 - H GLY 249 lone 2 79 - 2 - H ALA 95 - H GLY 49 lone 1 83 - 1 - H ALA 95 - H GLY 249 lone 1 83 - 1 - Peak 863 from n15no.peaks (7.28, 7.90, 106.85 ppm; 3.83 A): 6 out of 8 assignments used, quality = 0.93: * H LEU 50 + H GLY 49 OK 67 98 - 68 - 4.6=57, 4.5/1686=5, 2659/3.5=5, 596/6.9=4...(9) H LEU 50 + H GLY 249 OK 54 98 - 55 - 598=14, 3.5/861=8, 600/3.0=7, 3.5/2092=6...(19) QE PHE 41 + H GLY 49 OK 20 90 - 22 - ~120=3, 2081/3.0=3, 2659/3.5=3, 2084/3.0=3...(11) QE PHE 41 + H GLY 249 OK 20 90 - 22 - ~120=3, 2081/3.0=3, 2659/3.5=3, 2084/3.0=3...(11) HZ PHE 41 + H GLY 49 OK 14 94 - 15 - 2081/3.0=2, 2659/3.5=2, 2084/3.0=2, ~2081=2 HZ PHE 41 + H GLY 249 OK 14 94 - 15 - 2081/3.0=2, 2659/3.5=2, 2084/3.0=2, ~2081=2 H ARG 58 - H GLY 249 lone 4 74 - 5 - 8.3/873=2, 658/6.3=1 H ARG 58 - H GLY 49 lone 4 74 - 5 - 8.3/873=2, 658/6.3=1 Peak 864 from n15no.peaks (3.81, 7.90, 106.85 ppm; 4.10 A): 2 out of 14 assignments used, quality = 0.95: * HA3 GLY 48 + H GLY 49 OK 92 92 - 100 - 3.5=100 HA3 GLY 48 + H GLY 249 OK 43 92 - 47 - 1.8/866=11, 2093=10, 3.0/862=8, 5.3/861=6...(11) HA THR 68 - H GLY 249 OK 13 98 - 13 - 1889/3.0=5, 3.0/855=3 HA THR 68 - H GLY 49 OK 13 98 - 13 - 1889/3.0=5, 3.0/855=3 HA SER 63 - H GLY 249 lone 8 97 - 8 - 1978=1, 3.0/684=1 HA PHE 70 - H GLY 249 lone 8 92 - 8 - 1515=1 HA SER 63 - H GLY 49 lone 8 97 - 8 - 1978=1 HA PHE 70 - H GLY 49 lone 7 92 - 8 - 1515=1 HD2 PRO 43 - H GLY 249 lone 4 58 - 7 - 4.8/862=3, ~2446=1, ~2445=1 HD2 PRO 43 - H GLY 49 lone 4 58 - 7 - 4.8/862=3, ~2446=1, ~2445=1 HA LYS 67 - H GLY 249 lone 4 74 - 5 - 3.6/855=2 HA LYS 67 - H GLY 49 lone 4 74 - 5 - 3.6/855=2 HA3 GLY 99 - H GLY 249 lone 3 99 - 3 - HA3 GLY 99 - H GLY 49 lone 3 99 - 3 - Peak 865 from n15no.peaks (1.26, 7.90, 106.85 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.83: HB3 LEU 45 + H GLY 249 OK 58 90 - 65 - 2096/3.0=14, 2097/3.0=14, 3.1/868=11, 1.8/867=9...(14) * HB3 LEU 45 + H GLY 49 OK 58 90 - 64 - 2096/3.0=14, 2097/3.0=13, 3.1/868=11, 1.8/867=9...(13) HG2 ARG 52 - H GLY 249 lone 9 99 - 9 - 2.9/872=2, 2097/3.0=2, 2096/3.0=2 HG2 ARG 52 - H GLY 49 lone 8 99 - 8 - 2.9/872=2, 2097/3.0=2, 2096/3.0=2 Peak 866 from n15no.peaks (3.53, 7.90, 106.85 ppm; 4.16 A): 2 out of 2 assignments used, quality = 0.78: * HA2 GLY 48 + H GLY 49 OK 69 69 - 100 - 3.5=100 HA2 GLY 48 + H GLY 249 OK 29 69 - 42 - 1.8/2093=9, 3.0/862=8, 5.3/861=6, ~694=5...(12) Peak 867 from n15no.peaks (0.88, 7.90, 106.85 ppm; 4.71 A): 3 out of 10 assignments used, quality = 0.95: HB2 LEU 45 + H GLY 249 OK 74 99 - 75 - 1.8/865=19, 3.1/868=13, ~2096=11, ~2097=11...(17) * HB2 LEU 45 + H GLY 49 OK 74 99 - 74 - 1.8/865=19, 3.1/868=13, ~2096=11, ~2097=11...(17) QG1 VAL 102 + H GLY 249 OK 30 99 - 31 - 2494/3.0=21, ~2498=11 QG1 VAL 102 - H GLY 49 OK 29 99 - 30 - 2494/3.0=20, ~2498=10, 2494/2092=1 QG2 VAL 102 - H GLY 249 OK 23 99 - 24 - ~2494=13, ~2498=11 QG2 VAL 102 - H GLY 49 OK 22 99 - 23 - ~2494=13, ~2498=10 QD2 LEU 82 - H GLY 249 lone 7 82 - 9 - 3.1/872=2, 2526/873=1, 2.1/1933=1, 3.1/1685=1 QD2 LEU 82 - H GLY 49 lone 7 82 - 9 - 3.1/872=2, 2526/873=1, 2.1/1933=1, 3.1/1685=1 QD2 LEU 54 - H GLY 249 lone 1 99 - 1 - QD2 LEU 54 - H GLY 49 lone 1 99 - 1 - Peak 868 from n15no.peaks (0.62, 7.90, 106.85 ppm; 4.84 A): 2 out of 4 assignments used, quality = 0.74: QD2 LEU 45 + H GLY 249 OK 49 74 - 66 - 3.1/865=16, 1998/3.0=13, 2095/3.0=13, 3.1/867=9...(16) * QD2 LEU 45 + H GLY 49 OK 49 74 - 66 - 3.1/865=16, 1998/3.0=13, 2095/3.0=13, 3.1/867=9...(16) QD1 LEU 79 - H GLY 249 lone 8 98 - 8 - 4.0/2519=2, 3.1/872=2 QD1 LEU 79 - H GLY 49 lone 8 98 - 8 - 4.0/2519=2, 3.1/872=2 Peak 871 from n15no.peaks (4.41, 7.90, 106.85 ppm; 4.76 A): 2 out of 16 assignments used, quality = 0.47: HA PRO 46 + H GLY 249 OK 29 81 - 36 - 6.1/865=8, 6.4/868=7, 696/4.6=6, 6.1/867=5...(10) * HA PRO 46 + H GLY 49 OK 25 81 - 31 - 6.1/865=8, 696/4.7=7, 6.4/868=7, 6.1/867=5...(6) HA SER 83 - H GLY 249 lone 5 96 - 5 - HA SER 83 - H GLY 49 lone 5 96 - 5 - HA ARG 71 - H GLY 249 lone 4 96 - 4 - 3.0/1567=1 HA ARG 71 - H GLY 49 lone 4 96 - 4 - HB3 SER 100 - H GLY 249 lone 3 85 - 4 - 8.2/867=1 HB3 SER 100 - H GLY 49 lone 3 85 - 4 - 8.2/867=1 HA PRO 37 - H GLY 49 lone 3 90 - 3 - HA PRO 37 - H GLY 249 lone 3 90 - 3 - HA GLU 90 - H GLY 249 lone 2 64 - 4 - ~208=2 HA GLU 90 - H GLY 49 lone 2 64 - 3 - ~208=2 HA PRO 86 - H GLY 249 lone 2 94 - 2 - HA PRO 86 - H GLY 49 lone 2 94 - 2 - HA ASP 74 - H GLY 249 lone 2 81 - 2 - HA ASP 74 - H GLY 49 lone 2 81 - 2 - Peak 872 from n15no.peaks (1.60, 7.90, 106.85 ppm; 4.63 A): 6 out of 14 assignments used, quality = 0.82: HG LEU 50 + H GLY 249 OK 42 87 - 49 - 2.1/1686=10, 4.8/598=8, 592/4.6=7, 798/7.3=6...(14) HG LEU 50 + H GLY 49 OK 37 87 - 43 - 8.2=18, 2.1/1686=12, 4.8/598=10, 434/7.6=3...(8) HB2 PRO 46 + H GLY 249 OK 18 61 - 30 - 2.3/871=11, 7.2/865=5, 7.3/868=5, 7.2/867=3...(8) HB2 ARG 52 + H GLY 249 OK 15 98 - 16 - 2.9/865=2, 8.9/1686=2, 592/4.6=2, ~2097=1...(10) HB2 PRO 46 + H GLY 49 OK 15 61 - 25 - 2.3/871=9, 7.2/865=5, 7.3/868=5, 7.1/862=4 HB2 ARG 52 + H GLY 49 OK 14 98 - 14 - 2.9/865=2, 8.9/1686=2, 1872/873=1, 592/4.6=1...(8) HB2 LEU 82 - H GLY 49 lone 9 99 - 9 - 1.8/1685=1 HB2 LEU 82 - H GLY 249 lone 9 99 - 9 - 1.8/1685=1 HB3 LEU 79 - H GLY 49 lone 9 99 - 9 - 3.1/868=2, 3.0/2519=2 HB3 LEU 79 - H GLY 249 lone 9 99 - 9 - 3.1/868=2, 3.0/2519=2 HG3 LYS 77 - H GLY 49 lone 1 61 - 1 - HG3 LYS 77 - H GLY 249 lone 1 61 - 1 - HD2 LYS 76 - H GLY 49 lone 1 58 - 1 - HD2 LYS 76 - H GLY 249 lone 1 58 - 1 - Peak 873 from n15no.peaks (6.71, 7.90, 106.85 ppm; 4.70 A): 2 out of 4 assignments used, quality = 0.80: QE TYR 59 + H GLY 249 OK 55 90 - 61 - 220/3.0=18, 219/3.0=15, ~86=13, ~2082=11...(11) * QE TYR 59 + H GLY 49 OK 55 90 - 61 - 220/3.0=18, 219/3.0=15, ~86=13, ~2082=11...(11) QE PHE 60 - H GLY 49 poor 9 81 - 11 - 2079/3.0=2, 2080/3.0=2, 276/7.0=2, 157/6.9=1 QE PHE 60 - H GLY 249 poor 9 81 - 11 - 2079/3.0=2, 2080/3.0=2, 276/7.1=2 Peak 875 from n15no.peaks (2.92, 7.38, 114.96 ppm; 3.67 A): 2 out of 8 assignments used, quality = 0.95: * HB3 ASP 62 + H ASP 62 OK 91 98 - 93 - 3.8=90, 679/4.6=10, 1581/5.4=4, 6.7/1574=3...(11) HB3 ASP 62 + H ASP 262 OK 42 98 - 43 - 2.9/2145=9, 383/3.0=6, 679/4.6=4, 1581/5.4=4...(16) HB2 CYS 53 - H ASP 62 OK 13 99 - 13 - 466/4.6=2, 383/2.9=2, 2159/5.5=2, 152/8.8=1...(6) HB2 CYS 53 - H ASP 262 OK 12 99 - 12 - 466/4.5=2, 2159/5.5=2, 383/3.0=2, 1581/5.4=1 HD2 ARG 58 - H ASP 262 lone 6 73 - 9 - 3.5/883=2, 6.2/1331=1, 679/4.6=1 HD2 ARG 58 - H ASP 62 lone 6 73 - 9 - 3.5/883=2, 6.2/1331=1, 679/4.6=1 HB3 ASP 74 - H ASP 262 lone 3 63 - 5 - HB3 ASP 74 - H ASP 62 lone 3 63 - 5 - Peak 876 from n15no.peaks (4.09, 7.38, 114.96 ppm; 3.93 A): 2 out of 6 assignments used, quality = 1.00: * HA ASP 62 + H ASP 62 OK 99 99 - 100 - 2.9=100 HA ASP 62 + H ASP 262 OK 65 99 - 66 - 2145=16, 2.9/875=8, 2633/4.1=7, 5.4/882=6...(21) HA2 GLY 47 - H ASP 262 OK 14 98 - 14 - 2555/3.6=5, 2636/4.1=2, 1583/5.4=1, 2160/5.5=1 HA2 GLY 47 - H ASP 62 OK 13 98 - 14 - 2555/3.6=5, 2636/4.4=2, 1583/5.4=1, 2553/1334=1 HA HIS 75 - H ASP 262 lone 6 80 - 7 - 2570/4.4=1, 2633/4.1=1 HA HIS 75 - H ASP 62 lone 6 80 - 7 - 2570/4.4=1 Peak 877 from n15no.peaks (8.80, 7.39, 114.96 ppm; 3.75 A): 2 out of 6 assignments used, quality = 0.96: * H ILE 61 + H ASP 62 OK 82 100 - 82 - 4.6=55, 4.0/1574=10, 4.5/1591=8, 454/4.4=8...(23) H ILE 61 + H ASP 262 OK 80 100 - 80 - 459=20, 4.0/1574=10, 3.0/882=9, 4.5/1591=8...(29) H ASN 65 - H ASP 62 OK 27 65 - 41 - 422=13, 3.9/1792=9, 3.9/1523=5, 1576/4.4=2...(14) H ASN 65 - H ASP 262 OK 25 65 - 39 - 422=12, 3.9/1792=9, 3.9/1523=5, 1576/4.1=3...(13) H HIS 51 - H ASP 62 OK 19 97 - 20 - 5.5/1334=2, 439/6.6=2, 4.0/880=2, 2155/3.6=2...(10) H HIS 51 - H ASP 262 OK 19 97 - 19 - 5.5/1334=2, 4.0/880=2, 2155/3.6=2, 1576/4.1=2...(10) Peak 878 from n15no.peaks (1.02, 7.38, 114.96 ppm; 3.87 A): 2 out of 6 assignments used, quality = 0.96: * QG2 ILE 61 + H ASP 62 OK 84 94 - 90 - 4.4=69, 2.1/885=12, 3.2/1591=10, 4.0/459=9...(24) QG2 ILE 61 + H ASP 262 OK 77 94 - 83 - 1574=18, 2.1/885=11, 3.2/1591=10, 191/3.6=10...(30) HB2 LEU 66 - H ASP 262 OK 35 99 - 36 - 6.8/1792=4, 7.3/422=4, 1966/6.4=3, 2638/3.0=3...(15) HB2 LEU 66 - H ASP 62 OK 35 99 - 36 - 6.8/1792=4, 7.3/422=4, 1966/6.3=3, 2638/2.9=3...(15) QB ALA 95 - H ASP 262 lone 1 58 - 2 - QB ALA 95 - H ASP 62 lone 1 58 - 2 - Peak 879 from n15no.peaks (3.08, 7.38, 114.96 ppm; 4.06 A): 2 out of 8 assignments used, quality = 0.85: HB3 PHE 60 + H ASP 262 OK 63 92 - 69 - 2270=15, 2.5/888=11, 1.8/881=9, 458/4.5=9...(21) * HB3 PHE 60 + H ASP 62 OK 59 92 - 64 - 6.6=24, 2.5/888=12, 458/4.6=10, 1.8/2276=9...(17) HB2 TYR 101 - H ASP 262 lone 5 91 - 6 - 1.8/1523=2 HB2 TYR 101 - H ASP 62 lone 5 91 - 6 - 1.8/1523=2 HB3 PHE 41 - H ASP 62 lone 2 58 - 3 - 1610/5.5=2 HB3 PHE 41 - H ASP 262 lone 2 58 - 3 - 1610/5.5=2 HE3 LYS 73 - H ASP 262 lone 2 92 - 2 - HE3 LYS 73 - H ASP 62 lone 2 92 - 2 - Peak 880 from n15no.peaks (2.72, 7.38, 114.96 ppm; 4.12 A): 4 out of 6 assignments used, quality = 0.68: * HB2 ASN 65 + H ASP 62 OK 36 92 - 39 - 1792=12, 3.9/422=11, 1.8/1523=10, 108/6.8=3...(10) HB2 ASN 65 + H ASP 262 OK 36 92 - 39 - 1792=12, 3.9/422=11, 1.8/1523=10, 108/7.3=2...(11) HB3 HIS 51 + H ASP 62 OK 12 78 - 15 - 4.0/1334=5, 4.0/877=2, 1486/4.6=2, 1699/6.6=1 HB3 HIS 51 + H ASP 262 OK 12 78 - 15 - 4.0/1334=5, 4.0/877=2, 1486/4.5=2, 108/7.3=1 HB2 ASP 44 - H ASP 262 lone 8 88 - 9 - 1827/7.5=1, 1822/4.6=1, 108/7.3=1, 1699/7.8=1 HB2 ASP 44 - H ASP 62 lone 8 88 - 9 - 1699/6.6=1, 108/6.8=1, 1822/4.6=1, 1827/7.8=1 Peak 881 from n15no.peaks (2.57, 7.38, 114.96 ppm; 4.35 A): 4 out of 12 assignments used, quality = 0.97: HB2 PHE 60 + H ASP 262 OK 70 97 - 72 - 1.8/879=19, 2.5/888=13, 2276=11, 4.6/459=9...(21) * HB2 PHE 60 + H ASP 62 OK 69 97 - 71 - 6.6=29, 1.8/879=18, 2.5/888=14, 4.6/459=10...(16) HB3 TYR 59 + H ASP 262 OK 48 99 - 49 - 2.9/887=6, 6.9/879=5, 6.9/888=5, 1769/4.4=5...(19) HB3 TYR 59 + H ASP 62 OK 42 99 - 43 - 6.9/888=5, 6.9/879=5, 2.9/887=5, 7.1/459=5...(15) HB2 HIS 69 - H ASP 62 lone 9 94 - 9 - 1946/8.8=3, 1949/7.6=1, 5.3/1331=1 HB3 ASP 44 - H ASP 262 lone 8 88 - 9 - 1.8/880=3 HB3 ASP 44 - H ASP 62 lone 7 88 - 8 - 1.8/880=3 HB2 HIS 69 - H ASP 262 lone 6 94 - 7 - 1949/7.5=1, 5.3/1331=1 HG3 GLN 81 - H ASP 62 lone 2 98 - 2 - HG3 GLN 81 - H ASP 262 lone 2 98 - 2 - HG2 GLU 91 - H ASP 62 lone 1 91 - 1 - HG2 GLU 91 - H ASP 262 lone 1 91 - 1 - Peak 882 from n15no.peaks (3.96, 7.38, 114.96 ppm; 4.31 A): 2 out of 6 assignments used, quality = 1.00: * HA ILE 61 + H ASP 62 OK 98 98 - 100 - 3.6=100 HA ILE 61 + H ASP 262 OK 83 98 - 85 - 3.0/459=14, 3.2/1574=13, 2154=12, 191/4.1=12...(25) HA2 GLY 49 - H ASP 262 OK 17 98 - 18 - 457/4.5=3, 191/4.1=2, 556/4.4=2, 325/5.5=2...(7) HA2 GLY 49 - H ASP 62 OK 17 98 - 17 - 457/4.6=3, 556/4.4=2, 191/4.4=2, 325/5.5=2...(7) HB3 SER 83 - H ASP 262 lone 0 66 - 1 - HB3 SER 83 - H ASP 62 lone 0 66 - 1 - Peak 883 from n15no.peaks (1.32, 7.38, 114.96 ppm; 4.50 A): 2 out of 10 assignments used, quality = 0.99: * HG13 ILE 61 + H ASP 62 OK 89 98 - 91 - 5.4=58, 1.8/1591=18, 3.2/1574=15, 2.1/2163=14...(25) HG13 ILE 61 + H ASP 262 OK 88 98 - 90 - 1.8/1591=18, 3.2/1574=14, 1594=14, 2.1/2163=14...(28) HB3 ARG 58 - H ASP 262 OK 31 94 - 33 - 4.4/1331=4, 8.7/879=3, 6.0/887=3, 8.7/2276=3...(16) HB3 ARG 58 - H ASP 62 OK 29 94 - 31 - 4.4/1331=4, 8.7/879=3, 8.7/2276=3, 6.0/887=3...(17) HB3 LEU 50 - H ASP 62 OK 23 99 - 23 - 1666/4.6=4, 1150/3.6=2, 4.4/877=2, 8.1/1334=2...(10) HB3 LEU 50 - H ASP 262 OK 23 99 - 23 - 1666/4.5=4, 1150/3.6=2, 4.4/877=2, 8.1/1334=2...(10) HG2 ARG 94 - H ASP 262 lone 9 86 - 10 - 1594=2, 2632/3.6=1, 1590/4.5=1 HG2 ARG 94 - H ASP 62 lone 8 86 - 10 - 1594=2, 2632/3.6=1 HG LEU 45 - H ASP 62 lone 8 97 - 8 - HG LEU 45 - H ASP 262 lone 7 97 - 8 - 1150/3.6=1 Peak 884 from n15no.peaks (1.49, 7.38, 114.96 ppm; 4.73 A): 2 out of 14 assignments used, quality = 1.00: * HG12 ILE 61 + H ASP 62 OK 94 99 - 95 - 5.4=67, 3.2/1574=17, 2.1/2163=15, 1.8/1594=15...(25) HG12 ILE 61 + H ASP 262 OK 93 99 - 93 - 1591=21, 3.2/1574=15, 2.1/2163=15, 1.8/1594=14...(27) HG3 LYS 67 - H ASP 262 OK 11 86 - 13 - 193/4.1=2, 8.2/878=1, 1149/3.6=1, 460/4.5=1...(7) HG3 LYS 67 - H ASP 62 OK 11 86 - 13 - 193/4.4=2, 8.2/878=1, 1149/3.6=1, 460/4.6=1...(7) HG2 LYS 76 - H ASP 262 lone 5 90 - 6 - HG2 LYS 76 - H ASP 62 lone 5 90 - 6 - QB ALA 96 - H ASP 262 lone 3 86 - 4 - QB ALA 96 - H ASP 62 lone 3 86 - 4 - HD2 LYS 80 - H ASP 262 lone 3 94 - 3 - HD2 LYS 80 - H ASP 62 lone 3 94 - 3 - HG3 LYS 80 - H ASP 262 lone 3 86 - 3 - HG3 LYS 80 - H ASP 62 lone 3 86 - 3 - HG2 LYS 80 - H ASP 262 lone 2 76 - 3 - HG2 LYS 80 - H ASP 62 lone 2 76 - 3 - Peak 885 from n15no.peaks (2.00, 7.38, 114.96 ppm; 4.34 A): 2 out of 14 assignments used, quality = 1.00: * HB ILE 61 + H ASP 62 OK 97 99 - 98 - 4.4=93, 2.1/1574=18, 3.0/1591=14, 4.0/459=12...(25) HB ILE 61 + H ASP 262 OK 89 99 - 90 - 2.1/1574=17, 1578=16, 556/3.6=14, 3.0/1591=14...(29) HB3 GLU 40 - H ASP 262 OK 12 99 - 12 - 8/3.6=2, 192/4.1=2, 1224/5.4=1, 2353/7.5=1...(7) HB3 GLU 40 - H ASP 62 OK 11 99 - 11 - 8/3.6=2, 192/4.4=1, 1224/5.4=1, 454/4.6=1...(7) HB3 PRO 37 - H ASP 262 poor 10 94 - 10 - 7.6/1334=2, 6.2/1791=2 HB3 PRO 37 - H ASP 62 lone 9 94 - 10 - 7.6/1334=2, 6.2/1791=2 HG3 PRO 46 - H ASP 262 lone 6 79 - 7 - 8/3.6=1, 6.3/876=1 HG3 PRO 46 - H ASP 62 lone 5 79 - 7 - 8/3.6=1 HB3 GLU 90 - H ASP 262 lone 2 63 - 3 - HB3 GLU 90 - H ASP 62 lone 2 63 - 3 - HG3 PRO 43 - H ASP 262 lone 2 60 - 3 - HG3 PRO 43 - H ASP 62 lone 2 60 - 2 - HB2 GLU 85 - H ASP 262 lone 1 58 - 1 - HB2 GLU 85 - H ASP 62 lone 0 58 - 1 - Peak 887 from n15no.peaks (4.71, 7.38, 114.96 ppm; 4.70 A): 4 out of 6 assignments used, quality = 0.99: * HA PHE 60 + H ASP 62 OK 75 96 - 78 - 6.9=32, 3.0/879=16, 3.6/459=15, 3.7/888=13...(18) HA PHE 60 + H ASP 262 OK 74 96 - 77 - 3.0/879=17, 3.6/459=14, 3.7/888=13, 3.0/2276=11...(21) HA TYR 59 + H ASP 262 OK 57 97 - 58 - 5.7/879=9, 6.2/888=8, 5.7/2276=7, 2.9/881=7...(19) HA TYR 59 + H ASP 62 OK 47 97 - 49 - 5.7/879=9, 6.2/888=8, 5.7/2276=7, 6.9/459=6...(15) HA ASN 38 - H ASP 262 OK 16 76 - 21 - 4.3/1334=6, 3.0/1523=4, 2628/4.1=2, 2627/4.4=2...(6) HA ASN 38 - H ASP 62 OK 16 76 - 20 - 4.3/1334=6, 3.0/1523=4, 2627/4.4=2, 2628/4.4=1 Peak 888 from n15no.peaks (7.08, 7.38, 114.96 ppm; 5.09 A): 2 out of 2 assignments used, quality = 0.97: * QD PHE 60 + H ASP 62 OK 85 98 - 87 - 6.8=41, 2.5/879=19, 994/4.6=16, 2.5/2276=14...(24) QD PHE 60 + H ASP 262 OK 83 98 - 85 - 2.5/879=21, 2.5/2276=14, 994/4.5=14, 4.7/459=13...(28) Peak 889 from n15no.peaks (4.68, 8.58, 121.71 ppm; 4.21 A): 0 out of 0 assignments used, low quality = 0.00: Peak 890 from n15no.peaks (8.61, 8.58, 121.71 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 891 from n15no.peaks (2.87, 8.58, 121.71 ppm; 4.51 A): 0 out of 0 assignments used, low quality = 0.00: Peak 892 from n15no.peaks (2.71, 8.58, 121.71 ppm; 4.38 A): 0 out of 0 assignments used, low quality = 0.00: Peak 899 from n15no.peaks (4.25, 8.23, 124.98 ppm; 3.08 A): 2 out of 14 assignments used, quality = 0.79: HA VAL 84 + H GLU 85 OK 72 95 - 76 - 3.6=64, 3.0/901=11, 3.0/907=10, 3.2/906=10...(7) HA VAL 84 + H GLU 285 OK 25 95 - 26 - 3.0/901=7, 3.0/907=5, 3.2/906=5, 556/4.6=3...(10) HA PRO 43 - H GLU 285 lone 6 82 - 7 - 5.7/1824=3 HA PRO 43 - H GLU 85 lone 5 82 - 7 - 5.7/1824=3 HA GLN 89 - H GLU 85 lone 4 86 - 5 - 2504/4.0=1 HA GLN 89 - H GLU 285 lone 4 86 - 4 - 2504/4.0=1 HA ALA 95 - H GLU 285 lone 1 80 - 2 - HA ALA 95 - H GLU 85 lone 1 80 - 2 - HA HIS 69 - H GLU 285 lone 1 98 - 1 - HA HIS 69 - H GLU 85 lone 1 98 - 1 - HB2 SER 72 - H GLU 85 lone 0 78 - 0 - HB2 SER 72 - H GLU 285 lone 0 78 - 0 - HB3 SER 72 - H GLU 85 lone 0 59 - 0 - HB3 SER 72 - H GLU 285 lone 0 59 - 0 - Peak 900 from n15no.peaks (1.90, 8.23, 124.98 ppm; 3.67 A): 2 out of 24 assignments used, quality = 0.91: * HB3 GLU 85 + H GLU 85 OK 85 98 - 86 - 4.0=79, 1.8/904=12, 3.0/903=11, 6.4/899=6...(7) HB3 GLU 85 + H GLU 285 OK 43 98 - 44 - 3.0/903=8, 1544/3.0=7, 1.8/904=7, 3.0/902=6...(14) HB2 ARG 78 - H GLU 285 lone 6 92 - 7 - 4.6/1292=2, 2331/3.0=1 HB2 ARG 78 - H GLU 85 lone 6 92 - 6 - 4.6/1292=2, 2331/3.0=1 HB2 GLU 40 - H GLU 85 lone 3 96 - 3 - HB2 GLU 40 - H GLU 285 lone 3 96 - 3 - HG3 PRO 37 - H GLU 285 lone 3 92 - 3 - HG3 PRO 37 - H GLU 85 lone 3 92 - 3 - HB3 LYS 77 - H GLU 85 lone 2 97 - 2 - HB3 LYS 77 - H GLU 285 lone 2 97 - 2 - HB3 LYS 80 - H GLU 85 lone 2 92 - 3 - 6.7/1292=1 HB2 LYS 80 - H GLU 85 lone 2 92 - 3 - 6.7/1292=1 HB3 LYS 80 - H GLU 285 lone 2 92 - 2 - 6.7/1292=1 HB2 LYS 80 - H GLU 285 lone 2 92 - 2 - 6.7/1292=1 HB3 LYS 76 - H GLU 85 lone 2 98 - 2 - 3.0/908=1 HB3 LYS 76 - H GLU 285 lone 2 98 - 2 - 3.0/908=1 HB3 HIS 75 - H GLU 285 lone 1 89 - 1 - HB3 HIS 75 - H GLU 85 lone 1 89 - 1 - HB VAL 102 - H GLU 85 lone 1 90 - 1 - HB VAL 102 - H GLU 285 lone 1 90 - 1 - HB3 LYS 73 - H GLU 85 lone 1 95 - 1 - HB3 LYS 73 - H GLU 285 lone 1 95 - 1 - HB3 LYS 67 - H GLU 285 lone 0 95 - 1 - HB3 LYS 67 - H GLU 85 lone 0 95 - 1 - Peak 901 from n15no.peaks (7.75, 8.23, 124.98 ppm; 3.96 A): 2 out of 2 assignments used, quality = 0.90: * H VAL 84 + H GLU 85 OK 80 98 - 82 - 4.7=62, 3.0/899=22, 555/4.1=14, 3.9/907=14...(9) H VAL 84 + H GLU 285 OK 51 98 - 52 - 559=16, 3.0/899=8, 3.9/907=7, 4.0/906=7...(13) Peak 902 from n15no.peaks (4.61, 8.23, 124.98 ppm; 3.80 A): 2 out of 6 assignments used, quality = 0.97: * HA GLU 85 + H GLU 85 OK 95 95 - 100 - 3.0=100 HA GLU 85 + H GLU 285 OK 47 95 - 50 - 3.0/900=7, 3.9/903=7, 1544/4.0=6, 1543/4.0=6...(17) HA ASP 44 - H GLU 285 OK 18 69 - 27 - 3.0/1824=11, ~1058=6, ~335=5, 6.9/908=3 HA ASP 44 - H GLU 85 OK 18 69 - 26 - 3.0/1824=10, ~1058=6, ~335=5, 6.9/908=3 HA TYR 87 - H GLU 85 poor 9 84 - 11 - 2332/4.0=3, 1544/4.0=3, ~252=3, ~1136=1 HA TYR 87 - H GLU 285 poor 9 84 - 10 - 2332/4.0=2, 1544/4.0=1, ~252=1, 8.1/900=1 Peak 903 from n15no.peaks (2.32, 8.23, 124.98 ppm; 4.00 A): 2 out of 8 assignments used, quality = 0.85: * HG3 GLU 85 + H GLU 85 OK 70 98 - 72 - 4.9=54, 3.0/900=16, 3.0/904=11, 7.0/899=6...(7) HG3 GLU 85 + H GLU 285 OK 51 98 - 52 - 2474=12, 3.0/900=8, 347/3.0=8, 3.9/902=6...(16) HG2 GLU 93 - H GLU 285 poor 9 84 - 11 - ~1534=2, 347/3.0=2, 2474=2, ~335=1 HG2 GLU 93 - H GLU 85 poor 9 84 - 10 - ~1534=2, 347/3.0=2, 2474=2, ~335=1 HB2 PRO 43 - H GLU 285 poor 6 56 - 12 - 6.6/1824=4, 2.3/899=2, 1.8/904=2, 5.1/902=2 HB2 PRO 43 - H GLU 85 poor 6 56 - 11 - 6.6/1824=4, 2.3/899=2, 5.1/902=2, 1.8/904=2 HB2 PRO 37 - H GLU 285 lone 5 98 - 5 - HB2 PRO 37 - H GLU 85 lone 5 98 - 5 - Peak 904 from n15no.peaks (2.03, 8.23, 124.98 ppm; 3.96 A): 2 out of 16 assignments used, quality = 0.98: * HB2 GLU 85 + H GLU 85 OK 96 96 - 99 - 4.0=99 HB2 GLU 85 + H GLU 285 OK 51 96 - 53 - 1.8/900=10, 3.0/903=9, 1543/3.0=8, 3.0/902=7...(14) HG3 PRO 46 - H GLU 285 OK 11 96 - 12 - 2.3/908=10 HB3 PRO 43 - H GLU 285 OK 11 98 - 11 - 6.6/1824=4, 2.3/899=2, 5.1/902=2, 1.8/903=1 HG3 PRO 46 - H GLU 85 OK 11 96 - 11 - 2.3/908=10 HB3 PRO 43 - H GLU 85 OK 11 98 - 11 - 6.6/1824=3, 2.3/899=2, 5.1/902=2, 1.8/903=1 HG3 PRO 43 - H GLU 285 poor 10 96 - 10 - 7.3/1824=3, 3.8/899=1, 2.3/903=1, 6.3/902=1 HG3 PRO 43 - H GLU 85 lone 9 96 - 10 - 7.3/1824=3, 3.8/899=1, 2.3/903=1, 6.3/902=1 HG3 ARG 78 - H GLU 285 lone 7 98 - 7 - 5.2/1292=2, 337/3.0=2, 3.0/900=1 HG3 ARG 78 - H GLU 85 lone 7 98 - 7 - 5.2/1292=2, 337/3.0=1, 3.0/900=1 HB3 GLU 91 - H GLU 285 lone 6 98 - 6 - 1534/3.0=3 HB3 GLU 91 - H GLU 85 lone 5 98 - 5 - 1534/3.0=3 HB3 GLU 90 - H GLU 285 lone 5 95 - 5 - 4.0/207=1 HB3 GLU 90 - H GLU 85 lone 4 95 - 5 - 4.0/207=1 HG2 PRO 37 - H GLU 285 lone 4 97 - 4 - 2.3/903=1 HG2 PRO 37 - H GLU 85 lone 4 97 - 4 - 2.3/903=1 Peak 905 from n15no.peaks (8.25, 8.23, 124.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.66: * H GLU 85 + H GLU 85 OK 66 66 - 100 Peak 906 from n15no.peaks (0.94, 8.23, 124.98 ppm; 3.74 A): 2 out of 12 assignments used, quality = 0.89: * QG2 VAL 84 + H GLU 85 OK 81 93 - 88 - 4.1=76, 3.2/899=19, 2.1/907=18, 4.0/901=13...(7) QG2 VAL 84 + H GLU 285 OK 41 93 - 44 - 2492=9, 2.1/907=9, 4.0/901=8, 3.2/899=7...(12) QD1 ILE 61 - H GLU 285 lone 7 97 - 7 - 2161/3.6=3, 555/4.6=1 QD1 ILE 61 - H GLU 85 lone 6 97 - 7 - 2161/3.6=3, 2162/5.5=1, 555/4.7=1 QD2 LEU 82 - H GLU 85 poor 5 45 - 12 - 7.2/901=4, 8.1/899=3, 7.6/2492=3, 669/7.3=1 QD2 LEU 82 - H GLU 285 lone 3 45 - 6 - 7.2/901=3, 7.6/2492=2, 8.1/899=1 QD1 LEU 50 - H GLU 85 lone 1 95 - 1 - QD1 LEU 50 - H GLU 285 lone 1 95 - 1 - HG LEU 66 - H GLU 285 lone 1 95 - 1 - HG LEU 66 - H GLU 85 lone 1 95 - 1 - HB2 ARG 58 - H GLU 285 lone 1 78 - 1 - HB2 ARG 58 - H GLU 85 lone 1 78 - 1 - Peak 907 from n15no.peaks (2.15, 8.23, 124.98 ppm; 4.02 A): 2 out of 6 assignments used, quality = 0.88: * HB VAL 84 + H GLU 85 OK 80 86 - 93 - 4.3=84, 3.0/899=23, 2.1/906=21, 3.9/901=15...(8) HB VAL 84 + H GLU 285 OK 41 86 - 48 - 1847=11, 2.1/906=11, 3.9/901=9, 3.0/899=8...(11) HB3 MET 98 - H GLU 285 lone 5 93 - 5 - 1847=2 HB3 MET 98 - H GLU 85 lone 5 93 - 5 - 1847=2 HG3 GLU 40 - H GLU 85 lone 2 64 - 3 - HG3 GLU 40 - H GLU 285 lone 2 64 - 3 - Peak 908 from n15no.peaks (3.75, 8.23, 124.98 ppm; 4.75 A): 0 out of 6 assignments used, low quality = 0.00: HD2 PRO 46 - H GLU 285 lone 6 66 - 9 - 7.9/1824=4, 2.3/904=2, 6.9/902=1 HD2 PRO 46 - H GLU 85 lone 6 66 - 9 - 7.9/1824=4, 2.3/904=2, 6.9/902=1 HA LYS 76 - H GLU 285 lone 1 61 - 2 - HA LYS 76 - H GLU 85 lone 1 61 - 2 - HB3 SER 63 - H GLU 85 lone 1 56 - 1 - HB3 SER 63 - H GLU 285 lone 1 56 - 1 - Peak 909 from n15no.peaks (4.79, 8.23, 124.98 ppm; 4.87 A): 0 out of 0 assignments used, low quality = 0.00: Peak 910 from n15no.peaks (1.63, 8.27, 124.12 ppm; 3.58 A): 0 out of 0 assignments used, low quality = 0.00: Peak 911 from n15no.peaks (4.34, 8.27, 124.12 ppm; 3.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 912 from n15no.peaks (8.28, 8.27, 124.12 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 913 from n15no.peaks (7.48, 8.27, 124.12 ppm; 4.37 A): 0 out of 0 assignments used, low quality = 0.00: Peak 914 from n15no.peaks (2.96, 8.27, 124.12 ppm; 4.95 A): 0 out of 0 assignments used, low quality = 0.00: Peak 915 from n15no.peaks (1.84, 8.27, 124.12 ppm; 5.02 A): 0 out of 0 assignments used, low quality = 0.00: Peak 916 from n15no.peaks (8.26, 8.24, 123.23 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 917 from n15no.peaks (4.34, 8.24, 123.23 ppm; 3.09 A): 0 out of 2 assignments used, low quality = 0.00: HA ASN 65 - H TYR 101 lone 4 52 - 7 - 2.9/424=4, 1137/3.8=2 HA ASN 65 - H TYR 301 lone 4 52 - 7 - 2.9/424=4, 1137/4.0=1 Peak 918 from n15no.peaks (2.08, 8.24, 123.23 ppm; 3.76 A): 0 out of 8 assignments used, low quality = 0.00: HB3 GLN 89 - H TYR 301 lone 1 47 - 3 - HB3 GLN 89 - H TYR 101 lone 1 47 - 3 - HB2 ARG 71 - H TYR 301 lone 0 55 - 1 - HB2 ARG 71 - H TYR 101 lone 0 55 - 1 - HG3 PRO 46 - H TYR 301 lone 0 44 - 1 - HG3 PRO 46 - H TYR 101 lone 0 44 - 1 - HB3 GLU 93 - H TYR 101 lone 0 33 - 1 - HB3 GLU 93 - H TYR 301 lone 0 33 - 1 - Peak 919 from n15no.peaks (0.96, 8.24, 123.23 ppm; 4.00 A): 0 out of 12 assignments used, low quality = 0.00: HB2 ARG 58 - H TYR 301 lone 3 56 - 5 - 1393/3.0=2, ~1394=1 HB2 ARG 58 - H TYR 101 lone 3 56 - 5 - 1393/3.0=1 HG LEU 66 - H TYR 301 lone 2 30 - 8 - 6.5/917=6, 8.4/424=2 HG LEU 66 - H TYR 101 lone 2 30 - 8 - 6.5/917=6, 8.4/424=1 QG2 VAL 84 - H TYR 301 lone 1 53 - 3 - 2492=1 QG2 VAL 84 - H TYR 101 lone 1 53 - 3 - 2492=1 QD1 LEU 54 - H TYR 301 lone 1 41 - 2 - 1366/917=1 QD1 LEU 54 - H TYR 101 lone 1 41 - 2 - 1366/917=1 QD1 ILE 61 - H TYR 301 lone 1 35 - 2 - QD1 ILE 61 - H TYR 101 lone 1 35 - 2 - QD1 LEU 50 - H TYR 301 lone 0 28 - 1 - QD1 LEU 50 - H TYR 101 lone 0 28 - 1 - Peak 922 from n15no.peaks (4.68, 8.21, 122.57 ppm; 3.79 A): 0 out of 0 assignments used, low quality = 0.00: Peak 923 from n15no.peaks (1.80, 8.21, 122.57 ppm; 3.76 A): 0 out of 0 assignments used, low quality = 0.00: Peak 924 from n15no.peaks (1.62, 8.21, 122.57 ppm; 4.02 A): 0 out of 0 assignments used, low quality = 0.00: Peak 926 from n15no.peaks (3.17, 8.21, 122.57 ppm; 4.62 A): 0 out of 0 assignments used, low quality = 0.00: Peak 929 from n15no.peaks (1.46, 8.36, 122.89 ppm; 4.28 A): 0 out of 0 assignments used, low quality = 0.00: Peak 930 from n15no.peaks (3.05, 8.10, 121.78 ppm; 2.97 A): 2 out of 8 assignments used, quality = 0.71: * HB3 PHE 41 + H PHE 41 OK 57 100 - 57 - 4.0=40, 2.4/935=7, 500/4.6=6, 1618/4.6=4...(10) HB3 PHE 41 + H PHE 241 OK 33 100 - 34 - 1617=9, 2.4/935=4, 1063/3.0=4, 122/4.5=4...(12) HB3 TYR 87 - H PHE 241 lone 3 98 - 3 - 275/3.6=2 HB3 TYR 87 - H PHE 41 lone 3 98 - 3 - 275/3.6=1 HB2 TYR 101 - H PHE 241 lone 1 91 - 1 - HB2 TYR 101 - H PHE 41 lone 1 91 - 1 - HE3 LYS 73 - H PHE 241 lone 0 89 - 0 - HE3 LYS 73 - H PHE 41 lone 0 89 - 0 - Peak 931 from n15no.peaks (4.27, 8.10, 121.78 ppm; 2.98 A): 4 out of 12 assignments used, quality = 0.64: HA GLU 40 + H PHE 41 OK 45 64 - 71 - 3.6=58, 3.0/934=7, 3.0/937=7, 5.6/930=4...(8) HA GLU 40 + H PHE 241 OK 13 64 - 21 - 3.0/934=3, 5.6/930=2, 3.0/937=2, 289/5.1=2...(11) HA PRO 43 + H PHE 41 OK 13 100 - 13 - 1612/4.0=3, 119/4.5=3, 6.2/1511=2, 127/6.5=2 HA PRO 43 + H PHE 241 OK 12 100 - 12 - 1612/4.0=2, 119/4.5=2, 127/6.5=2, 8.1/930=2 HA VAL 102 - H PHE 241 lone 2 84 - 3 - HA VAL 102 - H PHE 41 lone 2 84 - 3 - HA LEU 82 - H PHE 241 lone 2 75 - 2 - HA LEU 82 - H PHE 41 lone 2 75 - 2 - HA HIS 69 - H PHE 241 lone 2 84 - 2 - HA HIS 69 - H PHE 41 lone 2 84 - 2 - HA VAL 84 - H PHE 41 lone 0 67 - 1 - HA VAL 84 - H PHE 241 lone 0 67 - 1 - Peak 932 from n15no.peaks (4.45, 8.10, 121.78 ppm; 3.64 A): 1 out of 12 assignments used, quality = 1.00: * HA PHE 41 + H PHE 41 OK 100 100 - 100 - 3.0=100 HA PHE 41 - H PHE 241 OK 36 100 - 36 - 3.0/930=11, 3.7/935=5, 1063/4.0=5, 496/4.6=4...(12) HA PRO 37 - H PHE 41 OK 11 77 - 14 - 7.4/938=3, 2.3/934=3, 118/4.5=2, 496/4.6=1 HA PRO 37 - H PHE 241 poor 10 77 - 12 - 2.3/934=2, 7.4/938=1, 118/4.5=1, 404/7.4=1 HA ARG 71 - H PHE 241 lone 5 64 - 7 - 3.0/935=3, 3.0/937=1 HA ARG 71 - H PHE 41 lone 5 64 - 7 - 3.0/935=3, 1063/4.0=1, 3.0/937=1 HB3 SER 100 - H PHE 241 lone 3 84 - 4 - HA SER 72 - H PHE 241 lone 3 98 - 3 - 5.8/935=1 HA SER 72 - H PHE 41 lone 3 98 - 3 - 5.8/935=1 HB3 SER 100 - H PHE 41 lone 3 84 - 4 - HA SER 88 - H PHE 241 lone 1 72 - 2 - HA SER 88 - H PHE 41 lone 1 72 - 2 - Peak 933 from n15no.peaks (8.11, 8.10, 121.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H PHE 41 + H PHE 41 OK 92 92 - 100 Peak 934 from n15no.peaks (1.99, 8.10, 121.78 ppm; 4.03 A): 4 out of 10 assignments used, quality = 0.93: * HB3 GLU 40 + H PHE 41 OK 84 100 - 85 - 4.6=66, 3.0/931=18, 1.8/937=16, 277/4.6=10...(9) HB3 GLU 40 + H PHE 241 OK 33 100 - 34 - 1.8/937=6, 3.0/931=5, 6.2/930=4, 2351/3.6=4...(10) HB3 PRO 37 + H PHE 41 OK 17 96 - 18 - 7.2/938=4, 124/4.5=3, 277/4.6=3, 2.3/932=2...(7) HB3 PRO 37 + H PHE 241 OK 13 96 - 14 - 124/4.5=2, 2.3/932=2, 7.2/938=2, 278/3.6=2...(7) HG3 PRO 46 - H PHE 241 poor 8 79 - 10 - 2.3/936=7, 277/4.6=1 HG3 PRO 46 - H PHE 41 lone 8 79 - 10 - 2.3/936=7, 277/4.6=1 HB ILE 61 - H PHE 241 lone 5 100 - 5 - 124/4.5=2 HB ILE 61 - H PHE 41 lone 4 100 - 4 - 124/4.5=2 HB3 GLU 90 - H PHE 241 lone 2 59 - 4 - 701/3.6=2 HB3 GLU 90 - H PHE 41 lone 2 59 - 4 - 701/3.6=2 Peak 935 from n15no.peaks (7.18, 8.10, 121.78 ppm; 4.35 A): 4 out of 4 assignments used, quality = 0.91: * QD PHE 41 + H PHE 41 OK 77 79 - 97 - 4.5=93, 2.4/930=27, 505/4.6=11, 6.2/931=8...(13) QD PHE 41 + H PHE 241 OK 42 79 - 54 - 2.4/930=16, 1615/4.0=9, 505/4.6=6, 3.7/932=6...(18) H ARG 71 + H PHE 241 OK 19 84 - 22 - 2512/4.0=15, 2512/930=3, 505/4.6=2, 3.8/937=1 H ARG 71 + H PHE 41 OK 18 84 - 22 - 2512/4.0=16, 2512/1617=2, 505/4.6=2, 3.8/937=1 Peak 936 from n15no.peaks (2.23, 8.10, 121.78 ppm; 4.49 A): 0 out of 6 assignments used, low quality = 0.00: HB3 PRO 46 - H PHE 241 lone 7 99 - 7 - 275/4.6=5, 2.3/934=2 HB3 PRO 46 - H PHE 41 lone 7 99 - 7 - 275/4.6=5, 2.3/934=2 HB3 GLN 81 - H PHE 241 lone 4 98 - 4 - 275/4.6=2, 3.0/1511=1 HB3 GLN 81 - H PHE 41 lone 4 98 - 4 - 275/4.6=2, 3.0/1511=1 HB3 PRO 86 - H PHE 241 lone 3 93 - 3 - 275/4.6=2 HB3 PRO 86 - H PHE 41 lone 3 93 - 3 - 275/4.6=2 Peak 937 from n15no.peaks (1.88, 8.10, 121.78 ppm; 4.14 A): 2 out of 22 assignments used, quality = 0.78: * HB2 GLU 40 + H PHE 41 OK 71 81 - 88 - 4.6=71, 3.0/931=19, 1.8/934=19, 3.0/1860=10...(8) HB2 GLU 40 + H PHE 241 OK 25 81 - 30 - 1.8/934=7, 3.0/931=6, 6.2/930=5, 3.0/1860=4...(8) HB3 LEU 66 - H PHE 241 lone 7 96 - 7 - 287/3.6=4, 272/4.6=3 HB3 LEU 66 - H PHE 41 lone 7 96 - 7 - 287/3.6=4, 272/4.6=3 HB3 ARG 71 - H PHE 241 lone 7 93 - 7 - 3.8/935=3, 287/3.6=1, 272/4.6=1 HB3 ARG 71 - H PHE 41 lone 7 93 - 7 - 3.8/935=3, 287/3.6=1, 272/4.6=1 HB2 ARG 78 - H PHE 241 lone 4 92 - 5 - 272/4.6=2, 3.0/938=1 HB2 ARG 78 - H PHE 41 lone 4 92 - 5 - 272/4.6=2, 3.0/938=1 HB3 LEU 54 - H PHE 241 lone 4 84 - 5 - 287/3.6=2, 272/4.6=2 HB VAL 102 - H PHE 241 lone 4 93 - 4 - 3.0/931=1 HB VAL 102 - H PHE 41 lone 4 93 - 4 - HB3 LEU 54 - H PHE 41 lone 4 84 - 5 - 287/3.6=2, 272/4.6=2 HB3 ARG 94 - H PHE 241 lone 2 96 - 2 - HB3 ARG 94 - H PHE 41 lone 2 96 - 2 - HB3 LYS 76 - H PHE 241 lone 1 75 - 2 - HB3 GLU 85 - H PHE 41 lone 1 67 - 2 - HB3 GLU 85 - H PHE 241 lone 1 67 - 2 - HB3 LYS 76 - H PHE 41 lone 1 75 - 1 - HB3 HIS 75 - H PHE 241 lone 1 95 - 1 - HB3 HIS 75 - H PHE 41 lone 1 95 - 1 - HB3 LYS 67 - H PHE 41 lone 1 86 - 1 - HB3 LYS 67 - H PHE 241 lone 1 86 - 1 - Peak 938 from n15no.peaks (1.41, 8.10, 121.78 ppm; 4.41 A): 2 out of 12 assignments used, quality = 0.76: QB ALA 39 + H PHE 41 OK 65 97 - 67 - 6.2=36, 5.0/931=13, 273/4.6=11, 5.8/934=8...(10) QB ALA 39 + H PHE 241 OK 31 97 - 33 - 273/4.6=4, 2400/7.4=4, 5.0/931=4, 7.4/930=4...(13) HG2 LYS 77 - H PHE 241 poor 10 96 - 10 - 1931/3.6=6, 1931/6.8=1, 273/4.6=1 HG2 LYS 77 - H PHE 41 lone 8 96 - 9 - 1931/3.6=5, 1931/6.9=1 HG2 ARG 78 - H PHE 241 lone 5 84 - 6 - 273/4.6=2, 280/3.6=1 HG2 ARG 78 - H PHE 41 lone 5 84 - 6 - 273/4.6=2, 280/3.6=1 HB3 ARG 52 - H PHE 241 lone 3 75 - 3 - 280/3.6=1 HB3 ARG 52 - H PHE 41 lone 2 75 - 3 - QB ALA 55 - H PHE 241 lone 2 91 - 2 - QB ALA 55 - H PHE 41 lone 2 91 - 2 - QB ALA 57 - H PHE 41 lone 1 89 - 1 - QB ALA 57 - H PHE 241 lone 1 89 - 1 - Peak 939 from n15no.peaks (2.02, 8.20, 121.18 ppm; 3.19 A): 4 out of 20 assignments used, quality = 0.81: * HB3 GLU 91 + H GLU 91 OK 57 86 - 66 - 3.8=59, 2523/3.0=7, 51/4.6=6, 202/4.6=2 HB3 GLU 90 + H GLU 91 OK 40 93 - 43 - 4.5=35, 202/4.6=5, 51/4.6=3, 2523/3.0=2 HB2 GLU 85 + H GLU 291 OK 15 92 - 17 - 2505/4.6=6, 2192=3, 3.0/941=3, 1457/3.0=2 HB2 GLU 85 + H GLU 91 OK 15 92 - 16 - 2505/4.6=5, 2192=3, 3.0/941=2, 1457/3.0=2 HB3 GLU 90 - H GLU 291 lone 4 93 - 4 - HG3 ARG 78 - H GLU 291 lone 3 89 - 4 - HG3 ARG 78 - H GLU 91 lone 3 89 - 4 - HB3 GLU 91 - H GLU 291 lone 3 86 - 3 - HB ILE 61 - H GLU 291 lone 2 56 - 3 - 3.2/943=2 HB ILE 61 - H GLU 91 lone 1 56 - 3 - 3.2/943=2 HG2 PRO 37 - H GLU 91 lone 1 91 - 1 - HG2 PRO 37 - H GLU 291 lone 1 91 - 1 - HG3 PRO 46 - H GLU 91 lone 1 88 - 1 - HG3 PRO 46 - H GLU 291 lone 1 88 - 1 - HG3 PRO 43 - H GLU 91 lone 1 93 - 1 - HG3 PRO 43 - H GLU 291 lone 1 93 - 1 - HB3 PRO 43 - H GLU 291 lone 1 90 - 1 - HB3 PRO 43 - H GLU 91 lone 1 90 - 1 - HB3 GLU 40 - H GLU 91 lone 1 61 - 1 - HB3 GLU 40 - H GLU 291 lone 1 61 - 1 - Peak 940 from n15no.peaks (4.17, 8.20, 121.18 ppm; 3.32 A): 2 out of 10 assignments used, quality = 0.67: * HA GLU 91 + H GLU 91 OK 59 59 - 100 - 3.0=100 HA GLU 93 + H GLU 91 OK 19 94 - 21 - 3.8/941=8, 50/4.6=4, 172/5.7=2, 8.7/939=2...(6) HA GLU 93 - H GLU 291 poor 10 94 - 10 - 3.8/941=5 HA GLN 81 - H GLU 291 lone 3 71 - 5 - 50/4.6=1 HA GLN 81 - H GLU 91 lone 3 71 - 5 - 50/4.6=1 HA GLU 91 - H GLU 291 lone 2 59 - 4 - HA LEU 50 - H GLU 291 lone 2 85 - 2 - 3.9/943=1 HA LEU 50 - H GLU 91 lone 2 85 - 2 - 3.9/943=1 HA3 GLY 47 - H GLU 91 lone 1 54 - 1 - HA3 GLY 47 - H GLU 291 lone 1 54 - 1 - Peak 941 from n15no.peaks (2.29, 8.20, 121.18 ppm; 3.81 A): 0 out of 6 assignments used, low quality = 0.37: HG2 GLU 93 - H GLU 91 OK 25 86 - 29 - 572/3.6=9, 3.8/940=5, 1536/3.0=4, 204/4.6=3...(9) HG2 GLU 93 - H GLU 291 OK 16 86 - 18 - 572/3.6=6, 3.8/940=3, 204/4.6=2, 1536/3.0=2...(6) HG3 GLU 85 - H GLU 291 poor 7 51 - 14 - 3.0/939=3, 204/4.6=3, 7.1/943=2, 1536/3.0=1...(6) HG3 GLU 85 - H GLU 91 poor 7 51 - 14 - 3.0/939=3, 204/4.6=3, 7.1/943=2, 1536/3.0=1...(6) HB2 PRO 37 - H GLU 91 lone 1 54 - 2 - HB2 PRO 37 - H GLU 291 lone 1 54 - 2 - Peak 942 from n15no.peaks (8.21, 8.20, 121.18 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: * H GLU 91 + H GLU 91 OK 68 68 - 100 Peak 943 from n15no.peaks (0.94, 8.20, 121.18 ppm; 4.44 A): 0 out of 12 assignments used, low quality = 0.00: QG2 VAL 84 - H GLU 291 lone 8 85 - 9 - 93/6.3=2, 6.3/939=2, 7.1/941=2, 104/4.0=1 QG2 VAL 84 - H GLU 91 lone 8 85 - 9 - 93/6.5=2, 6.3/939=2, 7.1/941=1, 104/3.8=1 QD1 ILE 61 - H GLU 291 lone 5 93 - 5 - 2162/3.6=3 QD1 ILE 61 - H GLU 91 lone 5 93 - 5 - 2162/3.6=3 QD1 LEU 50 - H GLU 291 lone 3 91 - 3 - QD1 LEU 50 - H GLU 91 lone 3 91 - 3 - HG LEU 66 - H GLU 91 lone 1 92 - 1 - HG LEU 66 - H GLU 291 lone 1 92 - 1 - QD2 LEU 82 - H GLU 291 lone 1 46 - 2 - QD2 LEU 82 - H GLU 91 lone 1 46 - 2 - HB2 ARG 58 - H GLU 291 lone 1 68 - 1 - HB2 ARG 58 - H GLU 91 lone 1 68 - 1 - Peak 944 from n15no.peaks (4.39, 8.20, 121.18 ppm; 3.59 A): 1 out of 10 assignments used, quality = 0.94: * HA GLU 90 + H GLU 91 OK 94 94 - 100 - 3.6=100 HA GLU 90 - H GLU 291 lone 5 94 - 5 - 3.0/207=1, 572/941=1 HA PRO 86 - H GLU 91 lone 4 82 - 4 - 8.0/943=1 HA PRO 86 - H GLU 291 lone 3 82 - 4 - 8.0/943=1 HA SER 83 - H GLU 291 lone 3 79 - 4 - 5.9/943=2 HA SER 83 - H GLU 91 lone 3 79 - 4 - 5.9/943=2 HA PRO 46 - H GLU 91 lone 1 91 - 1 - HA PRO 46 - H GLU 291 lone 1 91 - 1 - HA ASP 74 - H GLU 91 lone 1 91 - 1 - HA ASP 74 - H GLU 291 lone 1 91 - 1 - Peak 947 from n15no.peaks (4.25, 8.07, 120.91 ppm; 3.98 A): 0 out of 0 assignments used, low quality = 0.00: Peak 948 from n15no.peaks (3.04, 8.07, 120.91 ppm; 4.30 A): 0 out of 0 assignments used, low quality = 0.00: Peak 949 from n15no.peaks (8.10, 8.07, 120.91 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 951 from n15no.peaks (4.61, 8.16, 117.93 ppm; 3.24 A): 2 out of 6 assignments used, quality = 0.62: * HA TYR 87 + H SER 88 OK 57 70 - 82 - 3.6=75, 3.0/1810=13, 3.7/75=7, 6.9/957=4...(7) HA TYR 87 + H SER 288 OK 13 70 - 18 - 3.0/1810=5, 3.7/75=3, 76/4.4=3, 1136/4.5=2...(7) HA GLU 85 - H SER 88 poor 10 86 - 12 - 3.0/331=3, 252/4.6=3, 8.9/1810=3, 76/4.6=2 HA GLU 85 - H SER 288 lone 8 86 - 10 - 3.0/331=2, 252/4.6=1, 76/4.4=1, 8.9/1810=1 HA ASP 44 - H SER 288 lone 3 80 - 4 - 2431/6.7=2 HA ASP 44 - H SER 88 lone 3 80 - 4 - 2431/7.4=2 Peak 952 from n15no.peaks (8.19, 8.16, 117.93 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: * H SER 88 + H SER 88 OK 87 87 - 100 Peak 953 from n15no.peaks (3.85, 8.16, 117.93 ppm; 3.84 A): 1 out of 16 assignments used, quality = 0.51: * HB3 SER 88 + H SER 88 OK 51 52 - 98 - 3.9=97, 4.5/957=14, 6.6/951=6, 6.9/956=5...(6) HD2 PRO 43 - H SER 288 lone 8 95 - 9 - 2.3/331=2, 233/6.5=2, 3.0/331=2, 67/4.6=1 HB2 SER 100 - H SER 288 lone 8 97 - 9 - 67/4.6=5, 3.0/955=2 HD2 PRO 43 - H SER 88 lone 8 95 - 8 - 2.3/331=2, 233/6.5=2, 3.0/331=2 HB2 SER 100 - H SER 88 lone 8 97 - 8 - 67/4.6=4, 3.0/955=2 HB3 SER 88 - H SER 288 poor 7 52 - 14 - 4.5/957=4, 3.0/955=3, 6.9/956=2, 7.3/75=2...(6) HD2 PRO 37 - H SER 288 lone 3 91 - 4 - 2.3/331=1 HD3 PRO 37 - H SER 288 lone 3 91 - 4 - 2.3/331=1 HD2 PRO 37 - H SER 88 lone 3 91 - 4 - 2.3/331=1 HD3 PRO 37 - H SER 88 lone 3 91 - 4 - 2.3/331=1 HA3 GLY 48 - H SER 288 lone 2 72 - 2 - 5.3/954=1 HA3 GLY 48 - H SER 88 lone 2 72 - 2 - 5.3/954=1 HA THR 64 - H SER 288 lone 1 96 - 1 - HA THR 64 - H SER 88 lone 1 96 - 1 - HA LEU 79 - H SER 288 lone 1 76 - 1 - HA LEU 79 - H SER 88 lone 1 76 - 1 - Peak 954 from n15no.peaks (3.98, 8.16, 117.93 ppm; 4.16 A): 0 out of 8 assignments used, low quality = 0.33: HA ILE 61 - H SER 288 OK 19 84 - 22 - 235/3.0=9, 66/4.6=6, 5.4/960=4, 208/7.8=2 HA ILE 61 - H SER 88 OK 18 84 - 21 - 235/3.0=9, 66/4.6=6, 5.4/960=4, 208/7.9=2 HB3 SER 83 - H SER 288 lone 9 96 - 9 - 235/3.0=5, 66/4.6=2 HB3 SER 83 - H SER 88 lone 9 96 - 9 - 235/3.0=5, 66/4.6=2 HA2 GLY 49 - H SER 288 lone 5 82 - 6 - 235/3.0=3, 66/4.6=1 HA2 GLY 49 - H SER 88 lone 5 82 - 5 - 235/3.0=3, 66/4.6=1 HA3 GLY 97 - H SER 288 lone 1 62 - 2 - HA3 GLY 97 - H SER 88 lone 1 62 - 2 - Peak 955 from n15no.peaks (4.46, 8.16, 117.93 ppm; 3.77 A): 2 out of 8 assignments used, quality = 0.90: * HA SER 88 + H SER 88 OK 89 89 - 100 - 3.0=100 HA SER 88 + H SER 288 OK 15 89 - 17 - 3.6/957=5, 6.0/956=3, 6.1/75=2, 5.4/951=2...(7) HA SER 100 - H SER 288 poor 9 62 - 15 - 2420/4.6=10, 3.0/953=2, 2420/957=1 HA SER 100 - H SER 88 poor 8 62 - 14 - 2420/4.6=10, 3.0/953=2 HA PHE 41 - H SER 288 lone 3 92 - 4 - 3.0/956=1 HA PHE 41 - H SER 88 lone 3 92 - 3 - 3.0/956=1 HA SER 72 - H SER 288 lone 1 96 - 1 - HA SER 72 - H SER 88 lone 1 96 - 1 - Peak 956 from n15no.peaks (3.06, 8.16, 117.93 ppm; 3.83 A): 2 out of 8 assignments used, quality = 0.85: * HB3 TYR 87 + H SER 88 OK 77 90 - 86 - 4.3=71, 3.0/951=20, 2.5/75=14, 250/4.6=12...(10) HB3 TYR 87 + H SER 288 OK 34 90 - 38 - 1810=11, 2.5/75=6, 250/4.6=6, 1805/4.4=6...(10) HB2 TYR 101 - H SER 288 lone 8 92 - 9 - 2561/6.5=5, 78/4.4=2 HB2 TYR 101 - H SER 88 lone 8 92 - 9 - 2561/6.5=5, 78/4.6=2 HB3 PHE 41 - H SER 288 lone 6 96 - 6 - 1613/3.6=1 HB3 PHE 41 - H SER 88 lone 6 96 - 6 - 1613/3.6=1 HE3 LYS 73 - H SER 288 lone 1 91 - 1 - HE3 LYS 73 - H SER 88 lone 1 91 - 1 - Peak 957 from n15no.peaks (8.56, 8.16, 117.93 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.76: * H GLN 89 + H SER 88 OK 70 76 - 92 - 4.6=82, 62/3.0=20, 2.9/2421=12, 4.5/953=12...(11) H GLN 89 + H SER 288 OK 20 76 - 26 - 2.9/2421=4, 68=4, 3.6/955=4, 62/3.0=2...(10) Peak 959 from n15no.peaks (-0.38, 8.16, 117.93 ppm; 2.72 A): 0 out of 0 assignments used, low quality = 0.00: Peak 960 from n15no.peaks (4.74, 8.16, 117.93 ppm; 4.71 A): 0 out of 6 assignments used, low quality = 0.00: HA PHE 60 - H SER 288 lone 5 70 - 7 - 5.4/954=6 HA PHE 60 - H SER 88 lone 5 70 - 7 - 5.4/954=6 HA TYR 59 - H SER 288 lone 2 67 - 4 - 8.0/954=3 HA TYR 59 - H SER 88 lone 2 67 - 4 - 8.0/954=3 HA ASN 38 - H SER 288 lone 2 92 - 2 - HA ASN 38 - H SER 88 lone 2 92 - 2 - Peak 962 from n15no.peaks (4.57, 8.11, 117.50 ppm; 4.28 A): 0 out of 0 assignments used, low quality = 0.00: Peak 963 from n15no.peaks (3.05, 8.11, 117.50 ppm; 5.15 A): 0 out of 0 assignments used, low quality = 0.00: Peak 964 from n15no.peaks (3.78, 8.11, 117.50 ppm; 4.63 A): 0 out of 0 assignments used, low quality = 0.00: Peak 965 from n15no.peaks (4.42, 8.11, 117.50 ppm; 4.84 A): 0 out of 0 assignments used, low quality = 0.00: Peak 968 from n15no.peaks (0.97, 8.16, 123.49 ppm; 4.52 A): 0 out of 12 assignments used, low quality = 0.00: QG2 VAL 84 - H ALA 295 poor 6 38 - 16 - 2.1/969=8, 2491/3.0=2, 112/6.9=2, 2491/3.6=1 QG2 VAL 84 - H ALA 95 poor 5 38 - 13 - 2.1/969=7, 2491/3.0=2, 112/6.9=2, 2491/3.6=1 HB2 ARG 58 - H ALA 295 lone 4 48 - 9 - 6.0/971=6 HB2 ARG 58 - H ALA 95 lone 4 48 - 8 - 6.0/971=6 QG2 VAL 84 - H ALA 292 poor 4 23 - 17 - 93/2.9=6, 2.1/969=5, 112/6.4=2, 2492/4.6=2 QG2 VAL 84 - H ALA 92 poor 4 23 - 16 - 93/2.9=6, 2.1/969=5, 112/6.3=2, 2492/4.6=2 QD1 LEU 54 - H ALA 295 lone 2 50 - 5 - 1366/6.1=3 QD1 LEU 54 - H ALA 95 lone 2 50 - 4 - 1366/6.5=2 HB2 ARG 58 - H ALA 292 lone 1 29 - 2 - HB2 ARG 58 - H ALA 92 lone 1 29 - 2 - QD1 LEU 54 - H ALA 292 lone 0 30 - 2 - QD1 LEU 54 - H ALA 92 lone 0 30 - 1 - Peak 969 from n15no.peaks (2.19, 8.16, 123.49 ppm; 4.79 A): 0 out of 12 assignments used, low quality = 0.00: HB VAL 84 - H ALA 295 poor 6 42 - 13 - 2.1/968=7, 1848=3, ~2491=1 HB VAL 84 - H ALA 95 poor 5 42 - 11 - 2.1/968=6, 1848=2, ~2491=1 HB VAL 84 - H ALA 292 poor 4 26 - 14 - 2.1/968=5, ~93=4, ~112=4 HB VAL 84 - H ALA 92 poor 4 26 - 14 - 2.1/968=5, ~93=4, ~112=3 HB3 MET 98 - H ALA 95 lone 3 36 - 8 - 8.6/970=4, 1848/7.4=1, 1848=1 HG3 GLU 40 - H ALA 295 lone 1 51 - 2 - HB3 MET 98 - H ALA 295 lone 1 36 - 3 - HG3 GLU 40 - H ALA 95 lone 1 51 - 2 - HG3 GLU 40 - H ALA 292 lone 1 31 - 2 - HG3 GLU 40 - H ALA 92 lone 1 31 - 2 - HB3 MET 98 - H ALA 92 lone 0 22 - 1 - HB3 MET 98 - H ALA 292 lone 0 22 - 1 - Peak 970 from n15no.peaks (4.33, 8.16, 123.49 ppm; 3.88 A): 0 out of 12 assignments used, low quality = 0.00: HA ALA 96 - H ALA 95 poor 7 33 - 22 - 6.5=22 HA ASN 65 - H ALA 295 lone 3 40 - 9 - 475/6.0=6, 699/7.8=2 HA ASN 65 - H ALA 95 lone 2 40 - 4 - 475/6.3=2 HA ASN 65 - H ALA 292 lone 1 24 - 6 - 699/4.1=3, 699/7.3=2 HA ALA 96 - H ALA 92 lone 1 20 - 4 - 699/4.6=1 HA ASN 65 - H ALA 92 lone 1 24 - 3 - 699/4.6=2 HA ALA 96 - H ALA 292 lone 0 20 - 2 - HA ALA 39 - H ALA 295 lone 0 29 - 1 - HA ALA 39 - H ALA 95 lone 0 29 - 1 - HA ALA 96 - H ALA 295 lone 0 33 - 1 - HA ALA 39 - H ALA 292 lone 0 17 - 1 - HA ALA 39 - H ALA 92 lone 0 17 - 1 - Peak 971 from n15no.peaks (4.69, 8.16, 123.49 ppm; 5.17 A): 0 out of 4 assignments used, low quality = 0.00: HA TYR 59 - H ALA 295 lone 1 25 - 4 - 6.0/968=3 HA TYR 59 - H ALA 95 lone 1 25 - 4 - 6.0/968=3 HA TYR 59 - H ALA 292 lone 0 15 - 2 - HA TYR 59 - H ALA 92 lone 0 15 - 2 - Peak 972 from n15no.peaks (2.12, 8.43, 121.65 ppm; 3.85 A): 0 out of 0 assignments used, low quality = 0.00: Peak 976 from n15no.peaks (2.30, 8.43, 121.65 ppm; 4.14 A): 0 out of 0 assignments used, low quality = 0.00: Peak 978 from n15no.peaks (4.60, 8.17, 120.69 ppm; 3.27 A): 0 out of 0 assignments used, low quality = 0.00: Peak 979 from n15no.peaks (2.67, 8.17, 120.69 ppm; 3.76 A): 0 out of 0 assignments used, low quality = 0.00: Peak 980 from n15no.peaks (7.97, 8.17, 120.69 ppm; 3.38 A): 0 out of 0 assignments used, low quality = 0.00: Peak 981 from n15no.peaks (2.00, 8.17, 120.69 ppm; 3.27 A): 0 out of 0 assignments used, low quality = 0.00: Peak 982 from n15no.peaks (4.21, 8.17, 120.69 ppm; 3.53 A): 0 out of 0 assignments used, low quality = 0.00: Peak 983 from n15no.peaks (8.17, 8.17, 120.69 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 984 from n15no.peaks (2.24, 8.17, 120.69 ppm; 3.95 A): 0 out of 0 assignments used, low quality = 0.00: Peak 985 from n15no.peaks (1.82, 8.17, 120.69 ppm; 5.29 A): 0 out of 0 assignments used, low quality = 0.00: Peak 989 from n15no.peaks (1.64, 8.25, 123.67 ppm; 3.29 A): 0 out of 0 assignments used, low quality = 0.00: Peak 990 from n15no.peaks (4.31, 8.25, 123.67 ppm; 2.93 A): 0 out of 0 assignments used, low quality = 0.00: Peak 991 from n15no.peaks (8.27, 8.25, 123.67 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 992 from n15no.peaks (2.07, 8.25, 123.67 ppm; 3.97 A): 0 out of 0 assignments used, low quality = 0.00: Peak 993 from n15no.peaks (0.90, 8.25, 123.67 ppm; 4.33 A): 0 out of 0 assignments used, low quality = 0.00: Peak 994 from n15no.peaks (7.08, 8.79, 116.96 ppm; 4.37 A): 2 out of 2 assignments used, quality = 0.97: * QD PHE 60 + H ILE 61 OK 88 94 - 94 - 4.7=83, 2.5/458=18, 315/4.6=13, 2.5/2278=12...(17) QD PHE 60 + H ILE 261 OK 76 94 - 81 - 2.5/458=16, 315/4.6=12, 1741/4.7=11, 2273/4.7=11...(26) Peak 995 from n15no.peaks (1.46, 8.14, 116.17 ppm; 5.48 A): 2 out of 18 assignments used, quality = 0.95: * HG3 LYS 67 + H THR 68 OK 88 88 - 99 - 5.5=97, 1.8/857=19, 5.0/854=18, 162/3.6=17...(18) HG3 LYS 67 + H THR 268 OK 63 88 - 72 - 1.8/857=15, 5.0/854=14, 1928/4.6=13, 162/3.6=11...(19) HG2 LYS 80 - H THR 68 OK 14 92 - 15 - 4.6/851=3, 162/3.6=2, 868/6.1=2, 568/4.6=1 HG2 LYS 80 - H THR 268 OK 14 92 - 15 - 4.6/851=2, 162/3.6=2, 568/4.6=1, 3.9/849=1 HG3 LYS 80 - H THR 68 OK 13 88 - 15 - 4.6/851=3, 162/3.6=2, 3.9/849=1, 868/6.1=1 HG3 LYS 80 - H THR 268 OK 13 88 - 14 - 4.6/851=2, 162/3.6=2, 3.9/849=1, 568/4.6=1 QB ALA 96 - H THR 268 OK 11 88 - 13 - 2.1/853=7, 568/4.6=1, 162/3.6=1, 1241/5.5=1 QB ALA 96 - H THR 68 OK 11 88 - 12 - 2.1/853=6, 568/4.6=1, 162/3.6=1, 1241/5.5=1 HB2 LEU 79 - H THR 68 poor 9 79 - 12 - 4.2/851=3, 568/4.6=1, 532/6.8=1, 162/3.6=1 HB2 LEU 79 - H THR 268 poor 9 79 - 11 - 4.2/851=3, 568/4.6=1, 162/3.6=1 HD2 LYS 80 - H THR 68 lone 7 82 - 8 - 5.9/851=2, 4.9/849=1, 162/3.6=1 HD2 LYS 80 - H THR 268 lone 7 82 - 8 - 5.9/851=2, 4.9/849=1, 162/3.6=1 HG12 ILE 61 - H THR 68 lone 6 60 - 9 - 773/7.4=2, 2533/6.3=2, 1221/7.6=1 HG12 ILE 61 - H THR 268 lone 5 60 - 9 - 773/7.6=2, 2533/6.9=1 HB3 ARG 52 - H THR 68 lone 4 58 - 7 - 7.2/856=2 HB3 ARG 52 - H THR 268 lone 4 58 - 7 - 7.2/856=1 QB ALA 92 - H THR 268 lone 3 92 - 3 - QB ALA 92 - H THR 68 lone 3 92 - 3 - Peak 1000 from n15no.peaks (8.67, 8.66, 123.47 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: * H ARG 52 + H ARG 52 OK 86 86 - 100 Peak 1002 from n15no.peaks (8.63, 8.62, 123.08 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1012 from n15no.peaks (8.69, 8.78, 121.20 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.85: * HD21 ASN 65 + H ASN 65 OK 66 99 - 67 - 5.4=33, 1.7/417=17, 3.5/416=14, 3.5/412=8...(9) HD21 ASN 65 + H ASN 265 OK 56 99 - 56 - 1.7/417=14, 3.5/416=9, 1049/4.1=7, 1047/4.0=6...(20) H ARG 52 - H ASN 265 lone 8 98 - 8 - 1904/7.4=2 H ARG 52 - H ASN 65 lone 7 98 - 7 - 1904/8.4=1 H CYS 53 - H ASN 265 lone 6 68 - 9 - 764/7.5=2 H CYS 53 - H ASN 65 lone 6 68 - 8 - 764/7.5=2 Peak 1013 from n15no.peaks (8.63, 8.62, 121.23 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1017 from n15no.peaks (8.80, 8.79, 120.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H HIS 51 + H HIS 51 OK 98 98 - 100 Peak 1018 from n15no.peaks (8.67, 8.79, 120.00 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.94: * H ARG 52 + H HIS 51 OK 82 99 - 83 - 4.7=65, 744/4.0=13, 4.3/430=13, 6.4/433=6...(15) H ARG 52 + H HIS 251 OK 65 99 - 66 - 736/3.0=10, 744/3.8=9, 4.3/430=9, 1570/3.8=8...(22) HD21 ASN 65 - H HIS 251 OK 12 87 - 14 - 1048/4.6=2, 1045/3.6=2, 1051/5.1=1, 1047/3.8=1 HD21 ASN 65 - H HIS 51 OK 12 87 - 14 - 1048/4.4=3, 1045/3.6=2, 1047/4.0=1, 1051/5.2=1 Peak 1019 from n15no.peaks (8.70, 8.69, 119.63 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1025 from n15no.peaks (8.70, 8.69, 115.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HD21 ASN 65 + HD21 ASN 65 OK 97 97 - 100 Peak 1027 from n15no.peaks (8.64, 8.63, 110.60 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1030 from n15no.peaks (7.28, 7.28, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H LEU 50 + H LEU 50 OK 98 98 - 100 Peak 1032 from n15no.peaks (7.16, 7.14, 115.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HD22 ASN 65 + HD22 ASN 65 OK 90 90 - 100 Peak 1035 from n15no.peaks (7.20, 7.20, 115.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + H ARG 71 OK 100 100 - 100 Peak 1036 from n15no.peaks (7.28, 7.26, 115.18 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: * H ARG 58 + H ARG 58 OK 87 87 - 100 Peak 1042 from n15no.peaks (8.71, 7.14, 115.98 ppm; 2.65 A): 2 out of 6 assignments used, quality = 0.93: * HD21 ASN 65 + HD22 ASN 65 OK 91 91 - 100 - 1.7=100 HD21 ASN 65 + HD22 ASN 265 OK 27 91 - 30 - 1043=8, ~1043=4, 3.5/1056=3, 1047/3.5=3...(12) H CYS 53 - HD22 ASN 65 lone 2 98 - 2 - H CYS 53 - HD22 ASN 265 lone 2 98 - 2 - H ARG 52 - HD22 ASN 65 lone 2 68 - 2 - H ARG 52 - HD22 ASN 265 lone 2 68 - 2 - Peak 1043 from n15no.peaks (7.16, 8.69, 115.98 ppm; 2.67 A): 2 out of 4 assignments used, quality = 0.86: * HD22 ASN 65 + HD21 ASN 65 OK 82 82 - 100 - 1.7=100 HD22 ASN 65 + HD21 ASN 265 OK 24 82 - 29 - 1042=9, ~1042=4, 3.5/1047=3, 1056/3.5=3...(10) QD PHE 41 - HD21 ASN 65 lone 2 98 - 2 - QD PHE 41 - HD21 ASN 265 lone 2 98 - 2 - Peak 1044 from n15no.peaks (4.31, 8.69, 115.98 ppm; 4.78 A): 6 out of 10 assignments used, quality = 0.71: HA ALA 39 + HD21 ASN 65 OK 22 98 - 23 - 1573/1.7=7, 418/5.4=5, 723/5.8=3, 248/7.6=2...(8) HA ALA 39 + HD21 ASN 265 OK 21 98 - 22 - 1573/1.7=7, 418/5.5=5, 723/5.9=3, 6.1/1046=2...(8) HA ALA 96 + HD21 ASN 65 OK 20 99 - 20 - 1573/1.7=6, 723/5.8=4, 418/5.4=3, ~1061=2...(6) HA ALA 96 + HD21 ASN 265 OK 19 99 - 20 - 1573/1.7=6, 723/5.9=4, 418/5.5=3, ~1061=2 HA GLU 40 + HD21 ASN 65 OK 14 89 - 16 - 1573/1.7=4, 418/5.4=2, 723/5.8=2, 287/8.6=2 HA GLU 40 + HD21 ASN 265 OK 14 89 - 15 - 1573/1.7=4, 418/5.5=2, 723/5.9=2, 287/8.9=2 HA LEU 82 - HD21 ASN 65 lone 6 82 - 7 - 1573/1.7=2, 418/5.4=1 HA LEU 82 - HD21 ASN 265 lone 6 82 - 7 - 1573/1.7=2, 418/5.5=1 HA VAL 102 - HD21 ASN 65 lone 4 73 - 6 - 1573/1.7=1, 6.1/1046=1 HA VAL 102 - HD21 ASN 265 lone 3 73 - 4 - Peak 1045 from n15no.peaks (4.14, 8.69, 115.98 ppm; 4.54 A): 4 out of 20 assignments used, quality = 0.84: * HB THR 64 + HD21 ASN 65 OK 54 97 - 56 - 2.1/1049=17, 8.7=14, 4.7/1012=12, ~1058=12...(8) HB THR 64 + HD21 ASN 265 OK 49 97 - 51 - 2.1/1049=15, ~1058=10, 4.7/1012=10, 1054/1.7=9...(11) HA LEU 50 + HD21 ASN 65 OK 18 91 - 20 - 3.0/1048=5, 1054/1.7=4, ~1057=3, 3.9/1051=2...(7) HA LEU 50 + HD21 ASN 265 OK 18 91 - 20 - 3.0/1048=5, 1054/1.7=4, ~1057=3, 3.9/1051=2...(6) HA LEU 54 - HD21 ASN 65 lone 7 97 - 7 - 1054/1.7=1 HB THR 68 - HD21 ASN 65 lone 7 97 - 7 - ~1058=1, 8.3/1912=1, 1054/1.7=1 HB THR 68 - HD21 ASN 265 lone 7 97 - 7 - ~1058=1, 1054/1.7=1, 8.3/1912=1 HA LEU 54 - HD21 ASN 265 lone 6 97 - 6 - 1054/1.7=1 HA ALA 55 - HD21 ASN 65 lone 4 98 - 4 - HA ALA 55 - HD21 ASN 265 lone 4 98 - 4 - HA GLN 81 - HD21 ASN 65 lone 4 98 - 4 - HA GLN 81 - HD21 ASN 265 lone 4 98 - 4 - HA LYS 80 - HD21 ASN 65 lone 3 93 - 3 - HA LYS 80 - HD21 ASN 265 lone 3 93 - 3 - HA GLU 91 - HD21 ASN 65 lone 2 99 - 2 - HA GLU 91 - HD21 ASN 265 lone 2 99 - 2 - HA ARG 78 - HD21 ASN 65 lone 2 88 - 2 - HA ARG 78 - HD21 ASN 265 lone 2 88 - 2 - HA GLU 93 - HD21 ASN 65 lone 1 60 - 1 - HA GLU 93 - HD21 ASN 265 lone 1 60 - 1 - Peak 1046 from n15no.peaks (2.90, 8.69, 115.98 ppm; 4.05 A): 2 out of 8 assignments used, quality = 0.93: * HB3 ASN 65 + HD21 ASN 65 OK 86 86 - 100 - 3.5=100 HB3 ASN 65 + HD21 ASN 265 OK 51 86 - 59 - 1.8/1047=11, 3.9/1012=10, ~1056=8, 3.5/1043=8...(16) HB2 ASN 38 - HD21 ASN 65 OK 18 98 - 18 - 1799=3, 1.8/1800=3, 1055/1.7=2, 1802/5.8=2...(7) HB2 ASN 38 - HD21 ASN 265 OK 15 98 - 16 - 1799=3, 1.8/1800=2, 1055/1.7=2, 1802/5.9=2...(7) HB3 TYR 101 - HD21 ASN 65 OK 11 99 - 11 - 1137/4.4=2, 1802/5.8=2, 1799=2, 1055/1.7=2 HB3 TYR 101 - HD21 ASN 265 lone 10 99 - 10 - 1137/4.3=2, 1802/5.9=2, 1799=2, 1055/1.7=1 HB3 ASP 74 - HD21 ASN 265 lone 4 99 - 4 - HB3 ASP 74 - HD21 ASN 65 lone 4 99 - 4 - Peak 1047 from n15no.peaks (2.72, 8.69, 115.98 ppm; 4.31 A): 2 out of 6 assignments used, quality = 0.97: * HB2 ASN 65 + HD21 ASN 65 OK 93 93 - 100 - 3.5=100 HB2 ASN 65 + HD21 ASN 265 OK 57 93 - 62 - 1056/1.7=13, 3.9/1012=11, 1.8/1046=11, 3.5/1043=9...(16) HB3 HIS 51 - HD21 ASN 65 OK 10 75 - 13 - 2707/8.1=2, 4.0/438=2, 6.7/1048=2, 1056/1.7=2 HB3 HIS 51 - HD21 ASN 265 poor 10 75 - 13 - 4.0/438=2, 2707/8.7=2, 6.7/1048=2, 1056/1.7=2 HB2 ASP 44 - HD21 ASN 65 lone 2 89 - 3 - HB2 ASP 44 - HD21 ASN 265 lone 2 89 - 3 - Peak 1048 from n15no.peaks (1.30, 8.69, 115.98 ppm; 4.78 A): 4 out of 6 assignments used, quality = 0.84: * HG13 ILE 61 + HD21 ASN 65 OK 50 68 - 73 - 1057/1.7=12, ~2158=12, 1.8/1592=11, 2.1/1051=11...(14) HG13 ILE 61 + HD21 ASN 265 OK 47 68 - 69 - ~2158=12, 1.8/1592=11, 1057/1.7=11, 2.1/2164=11...(12) HB3 LEU 50 + HD21 ASN 265 OK 22 89 - 25 - 1057/1.7=4, 3.0/1045=3, 3.1/1051=3, ~2510=3...(8) HB3 LEU 50 + HD21 ASN 65 OK 22 89 - 25 - 1057/1.7=4, 3.0/1045=3, 3.1/1051=3, ~2510=3...(8) HG LEU 45 - HD21 ASN 65 lone 2 94 - 2 - HG LEU 45 - HD21 ASN 265 lone 2 94 - 2 - Peak 1049 from n15no.peaks (1.18, 8.69, 115.98 ppm; 5.00 A): 2 out of 2 assignments used, quality = 0.85: QG2 THR 64 + HD21 ASN 65 OK 65 98 - 66 - 7.8=26, 1058/1.7=19, 421/5.4=16, 2.1/1045=12...(10) QG2 THR 64 + HD21 ASN 265 OK 58 98 - 59 - 1058/1.7=17, 4.3/1012=13, 2.1/1045=11, 421/5.5=10...(13) Peak 1050 from n15no.peaks (1.01, 8.69, 115.98 ppm; 4.56 A): 4 out of 6 assignments used, quality = 0.93: * QG2 ILE 61 + HD21 ASN 65 OK 50 73 - 69 - 1573/1.7=11, 1575=10, 3.2/1048=10, 3.1/1051=9...(19) QG2 ILE 61 + HD21 ASN 265 OK 48 73 - 66 - 1573/1.7=11, 1575=10, 3.2/1048=9, ~2158=8...(17) HB2 LEU 66 + HD21 ASN 65 OK 48 89 - 54 - 8.6=15, 1059/1.7=9, 713/5.8=8, 3.0/1904=5...(14) HB2 LEU 66 + HD21 ASN 265 OK 47 89 - 53 - 1059/1.7=9, 713/5.9=7, 3.0/1904=7, 425/5.5=5...(16) QD1 LEU 54 - HD21 ASN 65 lone 4 58 - 7 - 425/5.4=2 QD1 LEU 54 - HD21 ASN 265 lone 4 58 - 6 - 425/5.5=2 Peak 1051 from n15no.peaks (0.93, 8.69, 115.98 ppm; 4.21 A): 4 out of 10 assignments used, quality = 0.96: * QD1 ILE 61 + HD21 ASN 65 OK 68 97 - 70 - 2158/1.7=14, 2164=12, 2.1/1048=10, 2.1/1592=8...(21) QD1 ILE 61 + HD21 ASN 265 OK 64 97 - 66 - 2158/1.7=14, 2164=11, 2.1/1048=10, 2.1/1592=8...(17) HG LEU 66 + HD21 ASN 265 OK 46 99 - 47 - 1904=9, 3.0/1050=6, 1060/1.7=6, 1900/5.9=6...(15) HG LEU 66 + HD21 ASN 65 OK 41 99 - 42 - 1904=7, 3.0/1050=7, 1900/5.8=6, 1060/1.7=5...(12) QD1 LEU 50 - HD21 ASN 265 OK 21 99 - 21 - 3.1/1048=4, 2510/1.7=3, ~2507=2, ~1057=2...(7) QD1 LEU 50 - HD21 ASN 65 OK 21 99 - 21 - 3.1/1048=4, 2510/1.7=3, 3.9/1045=2, ~2507=2...(7) QD2 LEU 82 - HD21 ASN 65 lone 2 71 - 3 - QD2 LEU 82 - HD21 ASN 265 lone 2 71 - 3 - QG2 VAL 84 - HD21 ASN 265 lone 1 75 - 2 - QG2 VAL 84 - HD21 ASN 65 lone 1 75 - 2 - Peak 1054 from n15no.peaks (4.14, 7.14, 115.98 ppm; 4.64 A): 4 out of 20 assignments used, quality = 0.85: * HB THR 64 + HD22 ASN 65 OK 54 93 - 58 - 2.1/1058=17, 8.7=15, 4.7/417=14, ~1049=13...(7) HB THR 64 + HD22 ASN 265 OK 49 93 - 53 - 2.1/1058=15, ~1049=12, 4.7/417=11, 1045/1.7=10...(11) HA LEU 50 + HD22 ASN 65 OK 20 95 - 21 - 1045/1.7=4, 3.0/1057=4, ~1048=3, 3.9/2510=3...(6) HA LEU 50 + HD22 ASN 265 OK 20 95 - 21 - 1045/1.7=4, 3.0/1057=4, ~1048=3, 3.9/2510=3...(6) HA LEU 54 - HD22 ASN 65 lone 7 95 - 7 - 1045/1.7=1 HB THR 68 - HD22 ASN 265 lone 7 93 - 7 - 2.1/1058=2, 1045/1.7=1 HB THR 68 - HD22 ASN 65 lone 7 93 - 7 - 2.1/1058=2, 1045/1.7=1 HA LEU 54 - HD22 ASN 265 lone 6 95 - 6 - 1045/1.7=1 HA ALA 55 - HD22 ASN 65 lone 4 97 - 5 - HA GLN 81 - HD22 ASN 65 lone 4 99 - 4 - HA ALA 55 - HD22 ASN 265 lone 4 97 - 5 - HA GLN 81 - HD22 ASN 265 lone 4 99 - 4 - HA LYS 80 - HD22 ASN 65 lone 4 88 - 4 - HA LYS 80 - HD22 ASN 265 lone 4 88 - 4 - HA GLU 91 - HD22 ASN 65 lone 2 99 - 2 - HA GLU 91 - HD22 ASN 265 lone 2 99 - 2 - HA ARG 78 - HD22 ASN 265 lone 2 80 - 2 - HA ARG 78 - HD22 ASN 65 lone 2 80 - 2 - HA GLU 93 - HD22 ASN 265 lone 1 71 - 2 - HA GLU 93 - HD22 ASN 65 lone 1 71 - 2 - Peak 1055 from n15no.peaks (2.91, 7.14, 115.98 ppm; 4.13 A): 6 out of 12 assignments used, quality = 0.84: * HB3 ASN 65 + HD22 ASN 65 OK 58 58 - 100 - 3.5=100 HB3 ASN 65 + HD22 ASN 265 OK 35 58 - 60 - 1.8/1056=12, 3.9/417=11, 1046/1.7=9, ~1047=8...(15) HB2 ASN 38 + HD22 ASN 65 OK 14 84 - 16 - 1046/1.7=3, 1802/5.8=3, 6.1/1573=2, ~1800=2...(6) HB3 ASP 62 + HD22 ASN 65 OK 13 71 - 18 - 6.7/1573=4, 7.7/2158=3, 8.9/1058=2, 8.1/1057=2...(6) HB3 ASP 62 + HD22 ASN 265 OK 12 71 - 17 - 6.7/1573=4, 7.7/2158=3, 8.1/1057=2, 8.9/1058=2...(7) HB2 ASN 38 + HD22 ASN 265 OK 12 84 - 14 - 1046/1.7=3, 1802/5.9=3, 6.1/1573=2, ~1800=2...(6) HB3 TYR 101 - HD22 ASN 65 lone 9 90 - 10 - 1802/5.8=2, 1137/4.4=2, 1046/1.7=2, 412/5.4=1 HB2 CYS 53 - HD22 ASN 65 poor 8 80 - 10 - 2235/8.1=2, 2397/1.7=1, ~2398=1 HB3 TYR 101 - HD22 ASN 265 lone 8 90 - 9 - 1802/5.9=2, 1137/4.3=2, 1046/1.7=2, 412/5.5=1 HB2 CYS 53 - HD22 ASN 265 lone 8 80 - 10 - 2235/8.7=2, 2397/1.7=1, 1882/7.6=1 HB3 ASP 74 - HD22 ASN 265 lone 5 96 - 5 - HB3 ASP 74 - HD22 ASN 65 lone 5 96 - 5 - Peak 1056 from n15no.peaks (2.73, 7.14, 115.98 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.99: * HB2 ASN 65 + HD22 ASN 65 OK 97 97 - 100 - 3.5=100 HB2 ASN 65 + HD22 ASN 265 OK 61 97 - 63 - 1047/1.7=13, 3.9/417=12, 3.5/1042=9, ~1046=8...(15) HB3 HIS 51 - HD22 ASN 65 poor 8 66 - 12 - 1047/1.7=2, 2707/8.1=2, 5.9/1054=2, 6.7/1057=1 HB3 HIS 51 - HD22 ASN 265 poor 8 66 - 12 - 1047/1.7=2, 2707/8.7=2, 5.9/1054=2, 6.7/1057=1 HB2 ASP 44 - HD22 ASN 65 lone 3 95 - 3 - HB2 ASP 44 - HD22 ASN 265 lone 3 95 - 3 - HG3 GLU 93 - HD22 ASN 265 lone 1 55 - 3 - HG3 GLU 93 - HD22 ASN 65 lone 1 55 - 2 - Peak 1057 from n15no.peaks (1.31, 7.14, 115.98 ppm; 4.94 A): 4 out of 10 assignments used, quality = 0.94: * HG13 ILE 61 + HD22 ASN 65 OK 70 92 - 76 - 2.1/2158=16, 3.2/1573=14, 1048/1.7=13, 1.8/1585=13...(17) HG13 ILE 61 + HD22 ASN 265 OK 67 92 - 72 - 2.1/2158=16, 3.2/1573=14, 1.8/1585=13, 1048/1.7=12...(15) HB3 LEU 50 + HD22 ASN 265 OK 25 99 - 26 - 1048/1.7=6, 3.1/2510=4, 3.0/1054=3, 3.1/2507=3...(7) HB3 LEU 50 + HD22 ASN 65 OK 25 99 - 26 - 1048/1.7=6, 3.1/2510=4, 3.0/1054=4, 3.1/2507=3...(7) HG2 ARG 94 - HD22 ASN 265 lone 4 71 - 5 - 1587/3.5=1 HG2 ARG 94 - HD22 ASN 65 lone 3 71 - 5 - HG LEU 45 - HD22 ASN 65 lone 3 99 - 3 - HG LEU 45 - HD22 ASN 265 lone 3 99 - 3 - HB3 ARG 58 - HD22 ASN 265 lone 3 82 - 3 - HB3 ARG 58 - HD22 ASN 65 lone 3 82 - 3 - Peak 1058 from n15no.peaks (1.19, 7.14, 115.98 ppm; 4.86 A): 2 out of 4 assignments used, quality = 0.81: QG2 THR 64 + HD22 ASN 65 OK 59 92 - 64 - 7.8=24, 1049/1.7=20, 4.3/417=16, 2.1/1054=11...(9) QG2 THR 64 + HD22 ASN 265 OK 52 92 - 57 - 1049/1.7=18, 4.3/417=13, 2.1/1054=10, 421/5.5=9...(12) QG2 THR 68 - HD22 ASN 265 poor 7 63 - 11 - 8.0/2455=3, 8.6/1059=2, 8.9/1060=1, 2.1/1054=1 QG2 THR 68 - HD22 ASN 65 poor 7 63 - 10 - 8.0/2455=3, 8.6/1059=2, 2.1/1054=1, 8.9/1060=1 Peak 1059 from n15no.peaks (1.01, 7.14, 115.98 ppm; 4.63 A): 4 out of 6 assignments used, quality = 0.95: QG2 ILE 61 + HD22 ASN 65 OK 53 76 - 70 - 1573=13, 3.1/2158=13, 1050/1.7=10, 3.2/1057=10...(19) HB2 LEU 66 + HD22 ASN 65 OK 52 91 - 57 - 8.6=15, 1050/1.7=10, 713/5.8=8, 7.3/417=6...(15) HB2 LEU 66 + HD22 ASN 265 OK 51 91 - 56 - 1050/1.7=9, 713/5.9=7, 3.0/1060=6, ~1904=6...(17) QG2 ILE 61 + HD22 ASN 265 OK 51 76 - 67 - 1573=13, 3.1/2158=13, 1050/1.7=10, 3.2/1057=9...(16) QD1 LEU 54 - HD22 ASN 65 lone 4 55 - 7 - 425/5.4=2 QD1 LEU 54 - HD22 ASN 265 lone 3 55 - 6 - 425/5.5=2 Peak 1060 from n15no.peaks (0.93, 7.14, 115.98 ppm; 4.31 A): 4 out of 12 assignments used, quality = 0.97: * QD1 ILE 61 + HD22 ASN 65 OK 71 99 - 72 - 2158=18, 3.1/1573=12, 2164/1.7=11, 2.1/1057=10...(19) QD1 ILE 61 + HD22 ASN 265 OK 67 99 - 68 - 2158=18, 3.1/1573=12, 2164/1.7=11, 2.1/1057=9...(16) HG LEU 66 + HD22 ASN 265 OK 45 99 - 45 - 1904/1.7=9, 3.0/1059=7, 1900/5.9=6, ~1050=5...(14) HG LEU 66 + HD22 ASN 65 OK 39 99 - 39 - 1904/1.7=7, 3.0/1059=7, 1900/5.8=6, ~1050=5...(11) QD1 LEU 50 - HD22 ASN 265 OK 23 99 - 24 - 2510=4, 3.1/1057=3, 1051/1.7=3, ~1048=3...(7) QD1 LEU 50 - HD22 ASN 65 OK 23 99 - 23 - 2510=4, 3.1/1057=3, 1051/1.7=3, ~1048=3...(7) QD2 LEU 82 - HD22 ASN 65 lone 2 65 - 3 - 4.1/1573=1 QD2 LEU 82 - HD22 ASN 265 lone 2 65 - 3 - 4.1/1573=1 QG2 VAL 84 - HD22 ASN 65 lone 2 82 - 2 - QG2 VAL 84 - HD22 ASN 265 lone 2 82 - 2 - HB2 ARG 58 - HD22 ASN 265 lone 1 60 - 2 - HB2 ARG 58 - HD22 ASN 65 lone 1 60 - 2 - Peak 1061 from n15no.peaks (1.46, 7.14, 115.98 ppm; 4.77 A): 4 out of 18 assignments used, quality = 0.84: * HG12 ILE 61 + HD22 ASN 65 OK 55 71 - 78 - 2.1/2158=16, 3.2/1573=14, 1.8/1057=13, 1585=11...(18) HG12 ILE 61 + HD22 ASN 265 OK 53 71 - 75 - 2.1/2158=16, 3.2/1573=14, 1.8/1057=12, 1585=11...(16) QB ALA 96 + HD22 ASN 65 OK 13 97 - 13 - 2.1/1573=6, ~1044=4, ~555=1 QB ALA 96 + HD22 ASN 265 OK 11 97 - 11 - 2.1/1573=6, ~1044=4 HB3 ARG 52 - HD22 ASN 65 poor 7 63 - 10 - 2651/1.7=1, 8.7/1057=1 HG3 LYS 67 - HD22 ASN 265 lone 6 97 - 7 - 8.2/1059=2, 8.8/1060=1 HB3 ARG 52 - HD22 ASN 265 poor 6 63 - 10 - 8.7/1057=1 HG3 LYS 67 - HD22 ASN 65 lone 6 97 - 7 - 8.2/1059=2, 8.8/1060=1 HG2 LYS 80 - HD22 ASN 65 lone 3 99 - 3 - HB2 LEU 79 - HD22 ASN 65 lone 3 86 - 3 - HG2 LYS 80 - HD22 ASN 265 lone 3 99 - 3 - HG3 LYS 80 - HD22 ASN 65 lone 3 97 - 3 - HB2 LEU 79 - HD22 ASN 265 lone 3 86 - 3 - HG3 LYS 80 - HD22 ASN 265 lone 3 97 - 3 - HD2 LYS 80 - HD22 ASN 65 lone 2 92 - 2 - HD2 LYS 80 - HD22 ASN 265 lone 2 92 - 2 - QB ALA 92 - HD22 ASN 265 lone 2 98 - 2 - QB ALA 92 - HD22 ASN 65 lone 2 98 - 2 - Peak 1066 from n15no.peaks (7.20, 7.83, 117.19 ppm; 3.36 A): 2 out of 2 assignments used, quality = 0.85: * H ARG 71 + H SER 72 OK 65 100 - 65 - 4.6=38, 3.0/621=11, 3.8/630=8, 1603/5.2=6...(12) H ARG 71 + H SER 272 OK 57 100 - 58 - 636=16, 637/3.6=7, 1598/4.6=6, 2378/4.6=6...(19) Peak 1090 from n15no.peaks (7.90, 7.88, 126.67 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1096 from n15no.peaks (7.88, 7.87, 123.93 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: * H ALA 39 + H ALA 39 OK 86 86 - 100 Peak 1097 from n15no.peaks (7.83, 7.81, 123.79 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1098 from n15no.peaks (7.78, 7.76, 123.69 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1099 from n15no.peaks (7.87, 7.86, 123.08 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1101 from n15no.peaks (7.72, 7.72, 122.82 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1103 from n15no.peaks (7.82, 7.81, 122.06 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1122 from n15no.peaks (7.84, 7.84, 118.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H LEU 79 OK 100 100 - 100 Peak 1129 from n15no.peaks (7.86, 7.85, 114.62 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * H SER 83 + H SER 83 OK 92 92 - 100 Peak 1151 from n15no.peaks (6.86, 6.86, 118.22 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1221 from n15no.peaks (7.83, 7.81, 123.79 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1222 from n15no.peaks (7.78, 7.76, 123.69 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1224 from n15no.peaks (8.26, 7.83, 123.33 ppm; 4.62 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1225 from n15no.peaks (7.53, 7.52, 123.37 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1226 from n15no.peaks (7.87, 7.85, 123.07 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1227 from n15no.peaks (8.37, 7.68, 122.80 ppm; 4.56 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1228 from n15no.peaks (8.14, 7.58, 122.86 ppm; 3.51 A): 2 out of 16 assignments used, quality = 0.83: * H THR 68 + H HIS 69 OK 63 91 - 69 - 4.6=45, 4.0/489=10, 3.9/486=7, 6.3/490=4...(16) H THR 68 + H HIS 269 OK 54 91 - 59 - 851=12, 4.0/489=6, 1894/3.6=6, 850/4.2=5...(24) H ALA 95 - H HIS 269 lone 4 98 - 4 - H ALA 95 - H HIS 69 lone 4 98 - 4 - H GLY 48 - H HIS 269 lone 2 79 - 3 - H GLY 48 - H HIS 69 lone 2 79 - 3 - H ASP 42 - H HIS 69 lone 2 79 - 3 - H ASP 42 - H HIS 269 lone 2 79 - 3 - H MET 98 - H HIS 269 lone 1 90 - 1 - H MET 98 - H HIS 69 lone 1 90 - 1 - H SER 100 - H HIS 269 lone 1 97 - 1 - H SER 100 - H HIS 69 lone 1 97 - 1 - H TYR 87 - H HIS 269 lone 1 97 - 1 - H TYR 87 - H HIS 69 lone 1 97 - 1 - H GLY 97 - H HIS 269 lone 0 64 - 1 - H GLY 97 - H HIS 69 lone 0 64 - 1 - Peak 1231 from n15no.peaks (7.57, 7.67, 122.77 ppm; 4.32 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1232 from n15no.peaks (7.59, 7.58, 122.86 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * H HIS 69 + H HIS 69 OK 97 97 - 100 Peak 1236 from n15no.peaks (7.70, 7.69, 122.75 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1239 from n15no.peaks (7.82, 7.81, 122.06 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1244 from n15no.peaks (7.84, 7.53, 121.32 ppm; 3.71 A): 2 out of 20 assignments used, quality = 0.89: * H LEU 79 + H ARG 78 OK 73 100 - 74 - 4.6=52, 4.6/2193=6, 578/5.0=5, 5.2/2044=4...(17) H LEU 79 + H ARG 278 OK 59 100 - 59 - 1558=17, 584/3.0=4, 3.6/768=4, 5.2/2044=4...(26) H SER 83 - H ARG 78 lone 8 93 - 9 - 670/3.0=1, 671/6.4=1, 2169/6.4=1 H SER 83 - H ARG 278 lone 7 93 - 8 - 670/3.0=1, 2169/6.3=1 H SER 72 - H ARG 78 lone 7 98 - 7 - 5.2/774=2, 4.7/774=1, 6.3/775=1 H SER 72 - H ARG 278 lone 7 98 - 7 - 5.2/774=2, 6.3/775=1, 4.7/774=1 H ALA 39 - H ARG 78 lone 4 68 - 6 - H ALA 39 - H ARG 278 lone 4 68 - 6 - H LEU 79 - H LEU 245 lone 3 55 - 5 - H LEU 79 - H LEU 45 lone 3 55 - 5 - H SER 72 - H LEU 245 lone 1 52 - 3 - 5.2/774=1 H SER 72 - H LEU 45 lone 1 52 - 3 - H VAL 102 - H ARG 78 lone 1 93 - 1 - H VAL 102 - H ARG 278 lone 1 93 - 1 - H VAL 102 - H LEU 245 lone 1 46 - 2 - H VAL 102 - H LEU 45 lone 1 46 - 2 - H ALA 39 - H LEU 45 lone 0 30 - 1 - H SER 83 - H LEU 245 lone 0 46 - 1 - H ALA 39 - H LEU 245 lone 0 30 - 1 - H SER 83 - H LEU 45 lone 0 46 - 1 - Peak 1246 from n15no.peaks (7.64, 7.63, 121.37 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1247 from n15no.peaks (7.52, 7.51, 121.48 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * H LEU 45 + H LEU 45 OK 95 95 - 100 H ARG 78 + H ARG 78 OK 46 46 - 100 Peak 1252 from n15no.peaks (7.83, 7.82, 120.96 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1280 from n15no.peaks (7.64, 7.51, 119.38 ppm; 3.53 A): 2 out of 2 assignments used, quality = 0.85: * H LYS 76 + H HIS 75 OK 65 98 - 66 - 4.6=45, 2028/4.0=9, 2388/4.0=7, 615/5.7=4...(13) H LYS 76 + H HIS 275 OK 58 98 - 60 - 614=14, 2025/3.0=9, 2028/3.9=8, 3.6/520=6...(22) Peak 1287 from n15no.peaks (7.95, 7.59, 118.98 ppm; 3.68 A): 4 out of 4 assignments used, quality = 0.90: * H GLN 81 + H LYS 80 OK 72 99 - 72 - 4.6=50, 509/3.0=7, 511/4.0=6, 511/4.0=6...(17) H GLN 81 + H LYS 280 OK 55 99 - 56 - 510=19, 2580/3.0=7, 3.6/2204=7, 4.2/540=2...(25) H ALA 57 + H LYS 80 OK 11 91 - 11 - 471/6.5=2, 2580/3.0=2, 479/4.2=2, 467/3.6=1 H ALA 57 + H LYS 280 OK 10 91 - 11 - 471/6.4=2, 2580/3.0=2, 479/4.2=2, 467/3.6=1 Peak 1288 from n15no.peaks (7.84, 7.59, 119.00 ppm; 3.60 A): 2 out of 10 assignments used, quality = 0.92: * H LEU 79 + H LYS 80 OK 72 99 - 72 - 4.6=47, 4.0/544=7, 586/5.1=6, 587/5.1=6...(19) H LEU 79 + H LYS 280 OK 71 99 - 72 - 577=22, 3.0/546=7, 583/3.6=7, 586/4.8=7...(25) H SER 83 - H LYS 80 OK 16 92 - 17 - 7.9/510=2, 2169/3.6=2, 670/3.0=2, 671/4.2=2...(8) H SER 83 - H LYS 280 OK 14 92 - 15 - 2169/3.6=2, 670/3.0=2, 671/4.2=2, 7.9/510=2...(6) H SER 72 - H LYS 80 OK 13 97 - 14 - 5.2/552=3, 4.6/645=2, 4.7/552=2, 5.2/549=2 H SER 72 - H LYS 280 OK 13 97 - 14 - 5.2/552=3, 4.6/645=2, 4.7/552=2, 5.2/549=2 H ALA 39 - H LYS 280 lone 3 66 - 5 - H ALA 39 - H LYS 80 lone 3 66 - 5 - H VAL 102 - H LYS 80 lone 1 92 - 1 - H VAL 102 - H LYS 280 lone 1 92 - 1 - Peak 1291 from n15no.peaks (7.59, 7.59, 118.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H LYS 80 + H LYS 80 OK 98 98 - 100 Peak 1292 from n15no.peaks (8.22, 7.83, 118.35 ppm; 4.60 A): 0 out of 8 assignments used, low quality = 0.38: H GLU 40 - H LEU 279 OK 11 80 - 14 - 3.6/578=6, 272/4.6=3, 273/5.6=1 H GLU 40 - H LEU 79 OK 11 80 - 14 - 3.6/578=6, 272/4.6=2, 273/5.2=1 H GLU 85 - H LEU 79 OK 11 100 - 11 - 4.0/2337=6, 4.0/2334=2 H GLU 85 - H LEU 279 OK 11 100 - 11 - 4.0/2337=6, 4.0/2334=2 H TYR 101 - H LEU 279 lone 8 99 - 8 - 86=3, 6.9/2495=1 H TYR 101 - H LEU 79 lone 8 99 - 8 - 86=3, 6.9/2495=1 H GLU 93 - H LEU 79 lone 4 100 - 4 - H GLU 93 - H LEU 279 lone 4 100 - 4 - Peak 1293 from n15no.peaks (8.19, 7.22, 118.24 ppm; 4.64 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1295 from n15no.peaks (7.84, 7.84, 118.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H LEU 79 OK 100 100 - 100 Peak 1297 from n15no.peaks (6.86, 6.86, 118.22 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1302 from n15no.peaks (8.30, 7.64, 117.40 ppm; 3.66 A): 3 out of 6 assignments used, quality = 0.95: * H LYS 77 + H LYS 76 OK 73 100 - 73 - 4.7=49, 3.0/2312=11, 5.3/1925=6, 5.3/1922=6...(18) H LYS 77 + H LYS 276 OK 73 100 - 73 - 827=24, 3.0/2312=12, 3.6/1961=10, 831/3.0=9...(28) HE1 HIS 75 + H LYS 76 OK 37 99 - 37 - 7.5=12, 5.3/2028=7, 5.3/2388=6, 4.2/615=6...(9) HE1 HIS 75 - H LYS 276 OK 30 99 - 30 - 5.3/2028=6, 4.2/615=5, 5.3/2388=4, 6.4/2025=4...(10) H ASP 44 - H LYS 276 OK 11 98 - 11 - 1962/3.0=2, 837/4.6=2, 5.6/610=1 H ASP 44 - H LYS 76 OK 10 98 - 11 - 1962/3.0=2, 837/4.6=2, 5.6/610=1 Peak 1304 from n15no.peaks (7.64, 7.64, 117.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 76 + H LYS 76 OK 100 100 - 100 Peak 1314 from n15no.peaks (7.16, 7.14, 115.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HD22 ASN 65 + HD22 ASN 65 OK 90 90 - 100 Peak 1316 from n15no.peaks (6.89, 7.15, 115.93 ppm; 4.13 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1325 from n15no.peaks (7.20, 7.20, 115.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + H ARG 71 OK 100 100 - 100 Peak 1327 from n15no.peaks (7.97, 7.26, 115.16 ppm; 3.58 A): 4 out of 6 assignments used, quality = 0.88: * H ALA 57 + H ARG 58 OK 64 99 - 65 - 4.6=47, 2.9/653=14, 4.4/656=6, 4.4/2342=3...(10) H ALA 57 + H ARG 258 OK 54 99 - 55 - 470=13, 2148/3.5=8, 2142/3.6=8, 2.9/2141=7...(18) H LYS 67 + H ARG 258 OK 15 88 - 17 - 564=4, 3.6/1652=2, 5.0/1649=2, 4.9/2648=2...(6) H LYS 67 + H ARG 58 OK 15 88 - 17 - 564=3, 3.6/1652=2, 5.0/1649=2, 4.2/1650=2...(6) H GLN 81 - H ARG 258 lone 5 75 - 6 - 2.9/658=3 H GLN 81 - H ARG 58 lone 4 75 - 5 - 2.9/658=3 Peak 1330 from n15no.peaks (7.28, 7.26, 115.18 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: * H ARG 58 + H ARG 58 OK 87 87 - 100 Peak 1331 from n15no.peaks (8.34, 7.39, 115.00 ppm; 4.40 A): 3 out of 6 assignments used, quality = 0.97: H SER 63 + H ASP 62 OK 90 96 - 94 - 4.6=88, 680/2.9=23, 679/3.8=16, 7.1/1574=6...(12) H SER 63 + H ASP 262 OK 52 96 - 54 - 3.6/2145=12, 680/3.0=8, 4.4/875=6, 679/4.1=6...(16) H TYR 59 + H ASP 262 OK 42 99 - 43 - 6.6/888=6, 3.0/887=6, 7.3/2270=5, 7.3/459=5...(15) H TYR 59 - H ASP 62 OK 40 99 - 41 - 6.6/888=6, 7.3/459=5, 7.3/2270=5, 3.0/887=5...(13) HE1 HIS 69 - H ASP 62 OK 15 99 - 15 - 50/2.9=8, 323/3.8=2, 50/2145=1, 1976/6.3=1 HE1 HIS 69 - H ASP 262 OK 15 99 - 15 - 50/3.0=8, 323/4.1=2, 50/2145=1, 1976/6.4=1 Peak 1332 from n15no.peaks (7.40, 7.39, 114.99 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * H ASP 62 + H ASP 62 OK 96 96 - 100 Peak 1334 from n15no.peaks (6.96, 7.38, 114.94 ppm; 4.55 A): 4 out of 4 assignments used, quality = 0.45: HD2 HIS 51 + H ASP 62 OK 15 69 - 21 - 2144/2.9=12, 4.0/880=3, 283/4.6=3, 5.5/877=1 HD2 HIS 51 + H ASP 262 OK 14 69 - 21 - 2144/3.0=12, 4.0/880=3, 283/4.5=2, 2144/876=2 HD22 ASN 38 + H ASP 262 OK 14 91 - 15 - 2144/3.0=6, 3.5/1523=4, 1551/4.4=2, 4.3/887=1 HD22 ASN 38 + H ASP 62 OK 13 91 - 15 - 2144/2.9=6, 3.5/1523=4, 1551/4.4=2, 4.3/887=1 Peak 1343 from n15no.peaks (7.80, 7.79, 114.11 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * HD21 ASN 38 + HD21 ASN 38 OK 92 92 - 100 Peak 1361 from n15no.peaks (6.96, 6.95, 114.11 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HD22 ASN 38 + HD22 ASN 38 OK 94 94 - 100 Peak 1409 from n15no.peaks (7.59, 6.88, 112.81 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1411 from n15no.peaks (7.58, 7.57, 112.79 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1422 from n15no.peaks (6.89, 7.58, 112.79 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1441 from n15no.peaks (7.55, 6.86, 111.93 ppm; 2.72 A): 1 out of 16 assignments used, quality = 0.97: * HE21 GLN 81 + HE22 GLN 81 OK 97 97 - 100 - 1.7=100 HE21 GLN 81 - HE22 GLN 281 OK 24 97 - 26 - 1444=8, 3.4/2208=3, 2209/3.5=3, ~1444=3...(11) H ARG 78 - HE22 GLN 281 lone 1 91 - 1 - H ARG 78 - HE22 GLN 81 lone 1 91 - 1 - QE PHE 70 - HE22 GLN 281 lone 1 84 - 1 - QE PHE 70 - HE22 GLN 81 lone 1 84 - 1 - HE21 GLN 81 - HE ARG 94 lone 1 97 - 1 - HE21 GLN 81 - HE ARG 294 lone 1 97 - 1 - H ARG 78 - HE ARG 94 lone 0 91 - 0 - H ARG 78 - HE ARG 294 lone 0 91 - 0 - H HIS 75 - HE ARG 294 lone 0 66 - 0 - H HIS 75 - HE ARG 94 lone 0 66 - 0 - H HIS 75 - HE22 GLN 281 lone 0 66 - 0 - H HIS 75 - HE22 GLN 81 lone 0 66 - 0 - QE PHE 70 - HE ARG 94 lone 0 85 - 0 - QE PHE 70 - HE ARG 294 lone 0 85 - 0 - Peak 1444 from n15no.peaks (6.87, 7.54, 111.95 ppm; 2.60 A): 2 out of 6 assignments used, quality = 0.94: * HE22 GLN 81 + HE21 GLN 81 OK 93 93 - 100 - 1.7=100 HE22 GLN 81 + HE21 GLN 281 OK 19 93 - 21 - 1441=7, 2208/3.5=3, ~1441=3, 3.4/1475=3...(7) HE22 GLN 89 - HE21 GLN 281 lone 1 66 - 2 - HE22 GLN 89 - HE21 GLN 81 lone 1 66 - 2 - HE ARG 94 - HE21 GLN 281 lone 0 93 - 0 - HE ARG 94 - HE21 GLN 81 lone 0 93 - 0 - Peak 1473 from n15no.peaks (6.87, 6.86, 111.93 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HE ARG 94 + HE ARG 94 OK 93 93 - 100 * HE22 GLN 81 + HE22 GLN 81 OK 92 92 - 100 Peak 1474 from n15no.peaks (7.55, 7.54, 111.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.88: * HE21 GLN 81 + HE21 GLN 81 OK 88 88 - 100 Peak 1475 from n15no.peaks (2.56, 7.54, 111.95 ppm; 4.53 A): 2 out of 12 assignments used, quality = 0.98: * HG3 GLN 81 + HE21 GLN 81 OK 96 96 - 100 - 3.4=100 HG3 GLN 81 + HE21 GLN 281 OK 58 96 - 61 - 2208/1.7=14, 1.8/1477=11, 2209=11, 588/3.5=9...(12) HB2 HIS 69 - HE21 GLN 81 lone 5 98 - 5 - HB2 HIS 69 - HE21 GLN 281 lone 4 98 - 4 - HB3 ASP 44 - HE21 GLN 81 lone 4 98 - 4 - HG2 GLU 91 - HE21 GLN 281 lone 4 98 - 4 - 736/4.5=1 HG2 GLU 91 - HE21 GLN 81 lone 4 98 - 4 - 736/4.5=1 HB3 TYR 59 - HE21 GLN 81 lone 4 93 - 4 - HB3 ASP 44 - HE21 GLN 281 lone 3 98 - 3 - HB3 TYR 59 - HE21 GLN 281 lone 3 93 - 3 - HB2 PHE 60 - HE21 GLN 81 lone 3 97 - 3 - HB2 PHE 60 - HE21 GLN 281 lone 2 97 - 2 - Peak 1477 from n15no.peaks (2.40, 7.54, 111.95 ppm; 4.44 A): 2 out of 8 assignments used, quality = 0.99: * HG2 GLN 81 + HE21 GLN 81 OK 98 98 - 100 - 3.4=100 HG2 GLN 81 + HE21 GLN 281 OK 52 98 - 54 - 1.8/1475=12, ~2208=10, 588/3.5=9, 2212=9...(11) HG2 GLN 89 - HE21 GLN 81 lone 9 98 - 8 - 2212=1, 1.8/2212=1, 588/3.4=1 HG3 GLN 89 - HE21 GLN 81 lone 9 98 - 8 - 2212=1, 1.8/2212=1, 588/3.4=1 HG3 GLN 89 - HE21 GLN 281 lone 8 98 - 8 - 2212=2, 1.8/2212=1, 2211/1.7=1, 597/3.5=1 HG2 GLN 89 - HE21 GLN 281 lone 8 98 - 8 - 2212=2, 1.8/2212=1, 2211/1.7=1, 597/3.5=1 HB3 ASP 42 - HE21 GLN 81 lone 2 94 - 2 - HB3 ASP 42 - HE21 GLN 281 lone 2 94 - 2 - Peak 1479 from n15no.peaks (7.67, 7.68, 112.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 89 + HE21 GLN 89 OK 100 100 - 100 Peak 1481 from n15no.peaks (6.84, 6.84, 112.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 89 + HE22 GLN 89 OK 100 100 - 100 Peak 1485 from n15no.peaks (6.89, 6.89, 112.81 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1487 from n15no.peaks (2.43, 6.89, 112.81 ppm; 4.74 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1488 from n15no.peaks (2.43, 7.58, 112.79 ppm; 4.77 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1495 from n15no.peaks (2.95, 7.20, 115.49 ppm; 4.50 A): 8 out of 22 assignments used, quality = 0.95: HB3 HIS 69 + H ARG 71 OK 64 100 - 64 - 7.6=21, 4.5/239=12, 4.0/645=9, 1.8/1947=9...(16) HB3 HIS 69 + H ARG 271 OK 64 100 - 64 - 4.5/239=11, 4.0/645=9, 1.8/1947=8, 6.6/2478=7...(18) HB2 CYS 53 + H ARG 271 OK 17 73 - 23 - 2233/4.9=6, 272/4.5=5, 2248/6.4=3, 2614/4.0=2...(7) HB2 CYS 53 + H ARG 71 OK 16 73 - 23 - 2233/4.9=6, 272/4.3=5, 2248/6.1=4, 2614/3.8=2...(7) HB2 TYR 59 + H ARG 271 OK 15 100 - 15 - 6.9/1742=6, 1505/3.6=1 HB2 TYR 59 + H ARG 71 OK 14 100 - 14 - 6.9/1742=6, 1505/3.6=1 HB2 HIS 75 + H ARG 271 OK 13 88 - 14 - 1506/4.6=3, 1505/3.6=2, 2614/4.0=2, 629/4.6=1 HB2 HIS 75 + H ARG 71 OK 12 88 - 14 - 1506/4.4=3, 2614/3.8=2, 1505/3.6=2, 629/4.6=1 HE3 LYS 67 - H ARG 271 poor 9 62 - 14 - 8.5/2478=4, 3.0/642=2, 6.5/640=2, 629/4.6=1 HE3 LYS 67 - H ARG 71 poor 8 62 - 13 - 8.5/2478=4, 3.0/642=2, 6.5/640=2, 629/4.6=1 HG SER 63 - H ARG 271 lone 8 88 - 9 - 5.6/239=2, 1505/3.6=1 HG SER 63 - H ARG 71 lone 8 88 - 9 - 5.6/239=2, 1505/3.6=1 HE3 LYS 76 - H ARG 271 lone 5 90 - 5 - HE3 LYS 76 - H ARG 71 lone 5 90 - 5 - HD2 ARG 58 - H ARG 271 lone 4 100 - 4 - HD2 ARG 58 - H ARG 71 lone 4 100 - 4 - HB3 ASP 62 - H ARG 271 lone 4 82 - 5 - HB3 ASP 62 - H ARG 71 lone 4 82 - 4 - HD2 ARG 52 - H ARG 271 lone 4 90 - 4 - HD2 ARG 94 - H ARG 271 lone 4 90 - 4 - HD2 ARG 52 - H ARG 71 lone 3 90 - 4 - HD2 ARG 94 - H ARG 71 lone 3 90 - 4 - Peak 1496 from n15no.peaks (8.12, 8.11, 117.50 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1497 from n15no.peaks (3.86, 7.88, 119.21 ppm; 4.66 A): 4 out of 14 assignments used, quality = 0.87: * HA LEU 79 + H LEU 82 OK 57 97 - 60 - 2519=17, 2174/5.0=10, 1678/3.9=8, 2175/4.3=8...(16) HA LEU 79 + H LEU 282 OK 56 97 - 59 - 2519=17, 2174/5.1=9, 1678/4.0=8, 1679/4.0=8...(18) HA THR 64 + H LEU 82 OK 16 97 - 16 - 1679/3.9=3, 1678/3.9=3, ~248=1, ~2180=1...(7) HA THR 64 + H LEU 282 OK 15 97 - 16 - 1679/4.0=3, 1678/4.0=3, ~248=1, ~2180=1...(7) HD2 PRO 43 - H LEU 82 lone 6 82 - 7 - HD3 PRO 37 - H LEU 82 lone 6 99 - 6 - HD2 PRO 37 - H LEU 82 lone 6 99 - 6 - HD2 PRO 43 - H LEU 282 lone 6 82 - 7 - HD2 PRO 37 - H LEU 282 lone 5 99 - 5 - HD3 PRO 37 - H LEU 282 lone 5 99 - 5 - HB2 SER 100 - H LEU 82 lone 2 93 - 3 - HB2 SER 100 - H LEU 282 lone 2 93 - 2 - HB3 SER 88 - H LEU 282 lone 2 84 - 2 - HB3 SER 88 - H LEU 82 lone 2 84 - 2 - Peak 1498 from n15no.peaks (4.13, 7.74, 119.03 ppm; 5.04 A): 8 out of 20 assignments used, quality = 0.76: HA GLN 81 + H VAL 84 OK 23 87 - 27 - 2424=8, 670/4.6=6, 8.8/560=5, 7.6/561=5 HA GLN 81 + H VAL 284 OK 17 87 - 20 - 2424=5, 670/4.6=4, 8.8/560=2, 7.6/561=2...(7) HA LYS 80 + H VAL 84 OK 17 97 - 17 - 5.3/2424=4, 670/4.6=3, 8.9/561=3, 2528/7.2=2...(7) HA LEU 54 + H VAL 284 OK 15 97 - 16 - 5.0/2325=5, 2424=5, 4.3/561=3, 670/4.6=1 HA LEU 54 + H VAL 84 OK 15 97 - 16 - 5.0/2325=5, 2424=5, 4.3/561=3, 670/4.6=1 HA ALA 55 + H VAL 284 OK 15 97 - 16 - 2.1/2325=8, 5.4/2424=3, 6.9/561=2 HA ALA 55 + H VAL 84 OK 15 97 - 16 - 2.1/2325=8, 5.4/2424=3, 6.9/561=2 HA LYS 80 + H VAL 284 OK 12 97 - 13 - 670/4.6=3, 5.3/2424=3, 8.9/561=2, 1457/7.3=1...(6) HA ARG 78 - H VAL 84 lone 8 96 - 9 - 1457/7.2=4, 670/4.6=2 HA ARG 78 - H VAL 284 lone 8 96 - 8 - 1457/7.3=3, 670/4.6=2 HA GLU 91 - H VAL 284 lone 8 93 - 8 - 2424=2, 1457/7.3=2 HA GLU 91 - H VAL 84 lone 8 93 - 8 - 2424=2, 1457/7.2=2 HB THR 64 - H VAL 84 lone 5 98 - 5 - 2180/6.6=1 HB THR 64 - H VAL 284 lone 4 98 - 4 - 2180/6.9=1 HB THR 68 - H VAL 84 lone 3 98 - 3 - HA LEU 50 - H VAL 84 lone 3 71 - 4 - HA LEU 50 - H VAL 284 lone 3 71 - 4 - HB THR 68 - H VAL 284 lone 3 98 - 3 - HA HIS 75 - H VAL 84 lone 2 75 - 3 - HA HIS 75 - H VAL 284 lone 2 75 - 3 - Peak 1499 from n15no.peaks (7.87, 7.88, 119.21 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * H LEU 82 + H LEU 82 OK 98 98 - 100 Peak 1500 from n15no.peaks (7.48, 7.47, 119.97 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1501 from n15no.peaks (8.30, 7.47, 119.97 ppm; 4.56 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1502 from n15no.peaks (1.57, 7.47, 119.97 ppm; 4.86 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1503 from n15no.peaks (1.95, 8.29, 122.83 ppm; 4.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1504 from n15no.peaks (1.78, 8.36, 122.87 ppm; 3.60 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1505 from n15no.peaks (4.78, 8.36, 122.87 ppm; 4.57 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1506 from n15no.peaks (8.47, 7.76, 123.69 ppm; 4.16 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1507 from n15no.peaks (4.27, 7.76, 123.69 ppm; 4.39 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1508 from n15no.peaks (1.42, 7.76, 123.69 ppm; 3.97 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1509 from n15no.peaks (4.51, 8.47, 122.25 ppm; 3.40 A): 0 out of 4 assignments used, low quality = 0.00: HA SER 100 - H ASP 236 lone 1 45 - 3 - 3.0/114=1 HA SER 100 - H ASP 36 lone 1 45 - 3 - 3.0/114=1 HA ARG 58 - H ASP 236 lone 1 63 - 1 - HA ARG 58 - H ASP 36 lone 1 63 - 1 - Peak 1510 from n15no.peaks (8.48, 8.47, 122.25 ppm; diagonal): 1 out of 1 assignment used, quality = 0.45: * H ASP 36 + H ASP 36 OK 45 45 - 100 Peak 1511 from n15no.peaks (2.59, 8.10, 121.78 ppm; 4.98 A): 4 out of 8 assignments used, quality = 0.81: HB2 ASP 42 + H PHE 41 OK 58 89 - 65 - 7.2=32, 497/4.6=16, 6.6/930=12, 6.7/935=8...(9) HB2 ASP 42 + H PHE 241 OK 37 89 - 42 - 497/4.6=10, 6.6/930=7, 1712/3.0=5, 394/6.4=5...(11) HB3 ASP 36 + H PHE 241 OK 14 98 - 15 - 1754/6.1=4, 497/4.6=3, 2500/6.4=2, 2434/7.4=2...(7) HB3 ASP 36 + H PHE 41 OK 14 98 - 14 - 1754/6.2=3, 497/4.6=2, 2500/6.4=2, 6.9/934=2...(7) HG3 GLN 81 - H PHE 241 lone 5 56 - 9 - 3.0/936=5, 590/5.1=2 HG3 GLN 81 - H PHE 41 lone 5 56 - 9 - 3.0/936=5, 590/5.3=2 HB3 TYR 59 - H PHE 241 lone 2 67 - 3 - 1769/4.7=1 HB3 TYR 59 - H PHE 41 lone 2 67 - 3 - 1769/4.6=1 Peak 1512 from n15no.peaks (1.89, 8.78, 121.20 ppm; 5.06 A): 7 out of 30 assignments used, quality = 0.92: HB3 LEU 66 + H ASN 65 OK 53 71 - 74 - 7.3=33, 4.1/419=16, 1.8/425=11, 6.8/416=10...(16) HB3 LEU 66 + H ASN 265 OK 47 71 - 66 - 4.1/419=13, 1.8/425=11, 4.2/572=9, 6.8/416=6...(23) HB3 LYS 67 + H ASN 265 OK 28 98 - 29 - 3.9/572=10, 7.5/419=5, 7.2/425=4, 1880/3.6=2...(9) HB3 LYS 67 + H ASN 65 OK 28 98 - 28 - 3.9/572=10, 7.5/419=7, 7.2/425=4, 1880/3.6=2...(8) HB2 GLU 40 + H ASN 265 OK 18 98 - 18 - 5.7/418=5, 3.0/418=4, 4.0/424=4, 1880/3.6=1 HB2 GLU 40 + H ASN 65 OK 17 98 - 18 - 5.7/418=5, 4.0/424=4, 3.0/418=4, 1880/3.6=1 HB VAL 102 + H ASN 265 OK 10 99 - 10 - 7.6/424=4, 3.0/418=2, 6.6/412=1 HB VAL 102 - H ASN 65 lone 10 99 - 10 - 7.6/424=4, 3.0/418=2, 6.6/412=1 HB3 HIS 75 - H ASN 265 lone 8 99 - 8 - 1880/3.6=2 HB3 HIS 75 - H ASN 65 lone 8 99 - 8 - 1880/3.6=2 HB3 ARG 71 - H ASN 265 poor 7 66 - 11 - 6.9/415=1, 1880/3.6=1 HB3 ARG 71 - H ASN 65 poor 7 66 - 10 - 1880/3.6=1, 6.9/415=1 HB2 ARG 78 - H ASN 265 lone 4 99 - 4 - HB2 ARG 78 - H ASN 65 lone 4 99 - 4 - HB3 ARG 94 - H ASN 265 lone 4 73 - 5 - HB3 ARG 94 - H ASN 65 lone 4 73 - 5 - 1880/3.6=1 HG3 PRO 37 - H ASN 265 lone 3 68 - 5 - 8.8/418=2, 7.1/412=1 HG3 PRO 37 - H ASN 65 lone 3 68 - 5 - 8.8/418=2, 7.1/412=1 HB3 LYS 76 - H ASN 265 lone 3 95 - 3 - HB3 LYS 76 - H ASN 65 lone 3 95 - 3 - HB3 GLU 85 - H ASN 65 lone 2 92 - 2 - HB3 GLU 85 - H ASN 265 lone 2 92 - 2 - HB3 LYS 73 - H ASN 265 lone 2 78 - 2 - HB2 LYS 80 - H ASN 265 lone 2 68 - 3 - HB3 LYS 80 - H ASN 265 lone 2 68 - 3 - HB3 LYS 73 - H ASN 65 lone 2 78 - 2 - HB3 LYS 80 - H ASN 65 lone 2 68 - 3 - HB2 LYS 80 - H ASN 65 lone 2 68 - 3 - HB3 LYS 77 - H ASN 265 lone 1 84 - 2 - HB3 LYS 77 - H ASN 65 lone 1 84 - 2 - Peak 1513 from n15no.peaks (4.30, 7.88, 126.67 ppm; 4.63 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1514 from n15no.peaks (8.01, 7.88, 126.67 ppm; 3.61 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1515 from n15no.peaks (2.19, 7.88, 126.67 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1516 from n15no.peaks (3.05, 7.82, 127.51 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.94: * HB2 TYR 101 + H VAL 102 OK 92 92 - 99 - 4.4=97, 3.0/1=34, 2376/4.6=19, 1.8/1783=11...(7) HB2 TYR 101 + H VAL 302 OK 30 92 - 33 - 1.8/1517=7, 3.0/1=7, 3.8/86=4, 2376/4.6=4...(9) HB3 TYR 87 - H VAL 302 OK 11 98 - 11 - 2.5/6=8, 82/4.6=1, 230/3.6=1 HB3 TYR 87 - H VAL 102 OK 11 98 - 11 - 2.5/6=8, 82/4.6=1, 230/3.6=1 HB3 PHE 41 - H VAL 102 lone 6 100 - 6 - 1618/4.6=1 HB3 PHE 41 - H VAL 302 lone 6 100 - 6 - 1618/4.6=1 HE3 LYS 73 - H VAL 302 lone 1 91 - 1 - HE3 LYS 73 - H VAL 102 lone 1 91 - 1 - Peak 1517 from n15no.peaks (2.89, 7.82, 127.51 ppm; 4.79 A): 1 out of 10 assignments used, quality = 0.99: * HB3 TYR 101 + H VAL 102 OK 99 99 - 100 - 4.4=100 HB3 TYR 101 - H VAL 302 OK 38 99 - 39 - 1.8/1516=8, 3.0/1=7, 3.8/86=5, 6.1/5=5...(10) HB2 ASN 38 - H VAL 302 lone 8 100 - 8 - 80/4.6=2, 1138/3.6=2 HB2 ASN 38 - H VAL 102 lone 8 100 - 8 - 80/4.6=2, 1138/3.6=2 HB3 ASN 65 - H VAL 102 lone 7 98 - 7 - 80/4.6=2, 1138/3.6=2 HB3 ASN 65 - H VAL 302 lone 7 98 - 7 - 80/4.6=2, 1138/3.6=2 HB3 ASP 74 - H VAL 302 lone 2 95 - 2 - HB3 ASP 74 - H VAL 102 lone 2 95 - 2 - HA LEU 66 - H VAL 102 lone 2 67 - 2 - HA LEU 66 - H VAL 302 lone 2 67 - 2 - Peak 1518 from n15no.peaks (0.89, 7.25, 122.57 ppm; 4.16 A): 0 out of 10 assignments used, low quality = 0.44: QD2 LEU 54 - H LEU 266 OK 26 93 - 28 - 905/3.6=15, 3.1/712=3, 3.1/725=3, 2515/3.9=3...(7) QD2 LEU 54 - H LEU 66 OK 25 93 - 27 - 905/3.6=15, 3.1/712=3, 3.1/725=3, 2515/4.1=3...(7) QG1 VAL 102 - H LEU 66 lone 4 95 - 4 - 6.3/1802=2 QG1 VAL 102 - H LEU 266 lone 4 95 - 4 - 6.3/1802=2 QG2 VAL 102 - H LEU 66 lone 4 85 - 4 - 6.3/1802=2 QG2 VAL 102 - H LEU 266 lone 4 85 - 4 - 6.3/1802=2 QD2 LEU 82 - H LEU 266 lone 3 95 - 3 - QD2 LEU 82 - H LEU 66 lone 3 95 - 3 - HB2 LEU 45 - H LEU 66 lone 2 82 - 3 - HB2 LEU 45 - H LEU 266 lone 2 82 - 3 - Peak 1519 from n15no.peaks (1.87, 7.84, 118.34 ppm; 3.72 A): 6 out of 24 assignments used, quality = 0.86: * HB2 ARG 78 + H LEU 79 OK 61 89 - 68 - 4.6=52, 3.9/1558=10, 3.0/582=7, 7.3/577=3...(12) HB2 ARG 78 + H LEU 279 OK 39 89 - 44 - 3.9/1558=8, 3.0/582=5, 3.0/584=4, 2334=4...(19) HB3 LYS 76 + H LEU 79 OK 13 68 - 20 - 3.0/589=10, 8.0/1558=2, 7.7/578=2, 2577/6.8=1 HB3 LYS 76 + H LEU 279 OK 13 68 - 19 - 3.0/589=11, 8.0/1558=2, 7.7/578=1, 2577/6.9=1 HB3 HIS 75 + H LEU 279 OK 11 92 - 12 - 6.5/589=4, 4.0/1558=2, 2387/4.6=2, 3.0/584=1 HB3 HIS 75 + H LEU 79 OK 11 92 - 12 - 6.5/589=4, 4.0/1558=2, 2387/4.6=2, 3.0/584=1 HB VAL 102 - H LEU 279 poor 9 90 - 10 - 2497=3, 2.1/2495=2, 3.0/2222=2, ~2175=1 HB VAL 102 - H LEU 79 poor 9 90 - 10 - 2497=3, 2.1/2495=2, 3.0/2222=2, ~2175=1 HB3 GLU 85 - H LEU 79 poor 9 60 - 15 - 1.8/2337=6, 4.0/1292=3, 2334=1, 2193/4.6=1...(6) HB3 GLU 85 - H LEU 279 poor 9 60 - 15 - 1.8/2337=6, 4.0/1292=3, 2334=1, 2193/4.6=1...(6) HB3 LEU 54 - H LEU 79 lone 7 90 - 8 - 774/4.6=1 HB3 LEU 54 - H LEU 279 lone 7 90 - 8 - 774/4.6=1 HB2 GLU 40 - H LEU 279 lone 6 76 - 7 - 4.0/1292=3, 5.8/578=2 HB2 GLU 40 - H LEU 79 lone 6 76 - 7 - 4.0/1292=3, 5.8/578=2 HB3 LEU 66 - H LEU 279 lone 5 99 - 5 - 3.1/587=1 HB3 LEU 66 - H LEU 79 lone 5 99 - 5 - HG3 ARG 71 - H LEU 79 lone 4 60 - 7 - 770/5.2=2, 774/4.6=2 HB3 ARG 71 - H LEU 79 lone 4 97 - 4 - HG3 ARG 71 - H LEU 279 lone 4 60 - 6 - 770/5.6=2, 774/4.6=2 HB3 ARG 71 - H LEU 279 lone 4 97 - 4 - HB3 ARG 94 - H LEU 79 lone 3 99 - 3 - HB3 ARG 94 - H LEU 279 lone 3 99 - 3 - HB3 LYS 67 - H LEU 79 lone 2 81 - 2 - HB3 LYS 67 - H LEU 279 lone 2 81 - 2 - Peak 1520 from n15no.peaks (8.50, 8.50, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 74 + H ASP 74 OK 100 100 - 100 H PHE 60 + H PHE 60 OK 83 83 - 100 Peak 1521 from n15no.peaks (8.99, 8.50, 118.08 ppm; 4.20 A): 4 out of 4 assignments used, quality = 0.95: * H LYS 73 + H ASP 74 OK 84 99 - 85 - 4.6=74, 3.7/2308=10, 408/5.2=8, 402/6.8=6...(9) H LYS 73 + H ASP 274 OK 55 99 - 55 - 409=12, 2283/3.6=9, 2309/4.7=8, 3.0/318=6...(17) H LYS 73 + H PHE 260 OK 14 90 - 16 - 411/2.9=4, 409=3, 411/3.6=3, 3.0/318=1 H LYS 73 + H PHE 60 OK 14 90 - 15 - 411/3.0=4, 409=3, 411/3.6=2, 3.0/318=1 Peak 1522 from n15no.peaks (8.79, 8.50, 118.08 ppm; 4.36 A): 3 out of 12 assignments used, quality = 0.93: H ILE 61 + H PHE 60 OK 76 82 - 93 - 4.6=84, 458/3.9=13, 994/4.5=12, 2278/3.9=9...(13) H ILE 61 + H PHE 260 OK 60 82 - 72 - 465=12, 458/4.1=12, 994/4.3=11, 4.7/315=9...(22) H HIS 51 + H PHE 260 OK 23 87 - 26 - 439/4.1=6, 6.3/317=6, 3.0/328=4, 439/4.3=3...(8) H HIS 51 - H PHE 60 OK 21 87 - 24 - 439/3.9=6, 6.3/317=5, 3.0/328=4, 439/4.1=3...(6) H ASN 65 - H PHE 260 OK 18 81 - 22 - 422/7.5=5, 116/4.3=4, 3.9/323=3, 425/6.6=2...(8) H ASN 65 - H PHE 60 OK 16 81 - 20 - 422/7.8=4, 116/4.5=4, 3.9/323=2, 425/6.8=2...(8) H ILE 61 - H ASP 274 lone 8 96 - 8 - 465=1, 466/4.0=1, 464/4.0=1 H ILE 61 - H ASP 74 lone 8 96 - 8 - 465=1, 466/4.0=1 H ASN 65 - H ASP 274 lone 3 95 - 3 - H ASN 65 - H ASP 74 lone 3 95 - 3 - H HIS 51 - H ASP 274 lone 2 100 - 2 - H HIS 51 - H ASP 74 lone 2 100 - 2 - Peak 1523 from n15no.peaks (2.89, 7.38, 114.96 ppm; 3.68 A): 6 out of 10 assignments used, quality = 0.77: HB3 ASN 65 + H ASP 262 OK 35 94 - 37 - 1.8/1792=11, 3.9/422=9, 1791=6, 1568/4.1=5...(9) * HB3 ASN 65 + H ASP 62 OK 35 94 - 37 - 1.8/1792=11, 3.9/422=9, 1791=6, 1568/4.4=4...(9) HB2 ASN 38 + H ASP 262 OK 16 99 - 16 - 3.5/1334=4, 1791=3, 1568/4.1=1, 2259/4.5=1 HB2 ASN 38 + H ASP 62 OK 15 99 - 15 - 3.5/1334=4, 1791=3, 2259/4.6=1, 1568/4.4=1...(6) HA LEU 66 + H ASP 62 OK 12 57 - 22 - 6.5/422=4, 6.1/1792=4, 3.0/878=4, 6.1/1791=2...(8) HA LEU 66 + H ASP 262 OK 12 57 - 21 - 6.5/422=4, 3.0/878=4, 6.1/1792=4, 6.1/1791=2...(8) HB3 TYR 101 - H ASP 262 lone 8 98 - 8 - 1791=2, 1.8/879=1 HB3 TYR 101 - H ASP 62 lone 8 98 - 8 - 1791=2, 1.8/879=1 HB3 ASP 74 - H ASP 262 lone 4 96 - 4 - HB3 ASP 74 - H ASP 62 lone 4 96 - 4 - Peak 1524 from n15no.peaks (6.17, 7.90, 120.21 ppm; 4.56 A): 3 out of 4 assignments used, quality = 0.70: HD2 HIS 69 + H PHE 70 OK 48 67 - 71 - 6.0=43, 2454/3.0=14, 173/4.4=9, 4.0/246=8...(13) HD2 HIS 69 + H PHE 270 OK 36 67 - 54 - 2454/2.9=14, 173/4.5=10, 4.0/1944=7, 5.6/487=7...(16) HD2 HIS 69 + H THR 264 OK 10 68 - 15 - 4.0/1944=3, 4.0/1949=3, 5.6/487=2, 4.2/245=1 HD2 HIS 69 - H THR 64 poor 10 68 - 15 - 4.0/1944=3, 4.0/1949=3, 5.6/487=2, 4.2/245=1 Peak 1525 from n15no.peaks (0.26, 7.98, 118.48 ppm; 4.95 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + H LYS 67 OK 95 96 - 100 - 5.0=97, 2.1/1903=20, 242/3.6=19, 2.1/570=19...(29) QD1 LEU 66 + H LYS 267 OK 90 96 - 94 - 1911=21, 242/3.6=20, 2.1/1903=19, 2.1/570=18...(35) Peak 1526 from n15no.peaks (1.91, 8.99, 123.20 ppm; 4.13 A): 2 out of 24 assignments used, quality = 0.99: * HB3 LYS 73 + H LYS 73 OK 99 99 - 100 - 3.7=100 HB3 LYS 73 + H LYS 273 OK 61 99 - 62 - 1.8/2309=13, 2307=11, 2.9/408=9, 3.0/405=9...(18) HB3 LYS 77 - H LYS 273 OK 17 99 - 18 - ~2187=5, 1440/3.0=3, 3.0/405=2, ~844=2...(6) HB3 LYS 76 - H LYS 273 OK 16 97 - 17 - 2307=3, 1440/3.0=3, 3.0/408=2, 2308/4.5=2...(7) HB3 LYS 77 - H LYS 73 OK 16 99 - 16 - ~2187=4, 1440/3.0=2, 3.0/405=2, ~844=2 HB3 LYS 76 - H LYS 73 OK 14 97 - 15 - 1440/3.0=3, 2307=3, 3.0/408=2, 2308/4.6=2...(6) HB3 HIS 75 - H LYS 73 poor 9 82 - 11 - 6.9/1521=5, 1833/7.2=1, 1834/7.2=1, 1440/3.0=1 HB3 HIS 75 - H LYS 273 poor 9 82 - 11 - 6.9/1521=3, 1440/3.0=1, 302/4.5=1 HG3 PRO 37 - H LYS 73 lone 7 97 - 7 - 6.4/411=3, 3.8/402=1, 5.0/409=1 HG3 PRO 37 - H LYS 273 lone 7 97 - 7 - 6.4/411=3, 3.8/402=1, 5.0/409=1 HB2 ARG 78 - H LYS 273 lone 6 86 - 7 - ~2187=2, 5.7/405=1, ~2310=1 HB2 ARG 78 - H LYS 73 lone 6 86 - 7 - ~2187=2, 5.7/405=1, ~2310=1 HB2 LYS 80 - H LYS 273 lone 6 97 - 6 - HB3 LYS 80 - H LYS 273 lone 6 97 - 6 - HB3 LYS 80 - H LYS 73 lone 6 97 - 6 - HB2 LYS 80 - H LYS 73 lone 6 97 - 6 - HB2 GLU 40 - H LYS 273 lone 2 94 - 2 - 8.9/411=1 HB2 GLU 40 - H LYS 73 lone 2 94 - 2 - 8.9/411=1 HB3 LYS 67 - H LYS 73 lone 2 92 - 2 - HB3 GLU 85 - H LYS 273 lone 2 98 - 2 - HB3 LYS 67 - H LYS 273 lone 1 92 - 2 - HB3 GLU 85 - H LYS 73 lone 1 98 - 1 - HB VAL 102 - H LYS 273 lone 1 84 - 1 - HB VAL 102 - H LYS 73 lone 1 84 - 1 - Peak 1527 from n15no.peaks (7.28, 8.33, 120.36 ppm; 4.71 A): 6 out of 8 assignments used, quality = 0.95: H ARG 58 + H TYR 59 OK 77 77 - 100 - 4.7=100 H ARG 58 + H TYR 259 OK 58 77 - 76 - 5.0/817=10, 660=10, 657/5.1=10, 4.0/1525=9...(24) H LEU 50 + H TYR 59 OK 19 98 - 19 - 6.9/821=7, 593/7.3=2, 1527/4.4=2, 1524/4.4=1...(6) H LEU 50 + H TYR 259 OK 19 98 - 19 - 6.9/821=7, 1527/4.3=2, 593/7.9=1, 1524/4.3=1...(6) QE PHE 41 + H TYR 259 OK 11 89 - 12 - 126/8.4=4, 127/823=2, 1527/4.3=1 QE PHE 41 + H TYR 59 OK 10 89 - 11 - 126/8.7=4, 127/823=2, 1527/4.4=1 HZ PHE 41 - H TYR 259 lone 9 93 - 10 - 142/823=2, 145/2442=2, 145/2442=1 HZ PHE 41 - H TYR 59 lone 9 93 - 10 - 145/2442=1, 142/823=1, 145/2442=1 Peak 1528 from n15no.peaks (8.74, 7.26, 115.18 ppm; 4.34 A): 0 out of 2 assignments used, low quality = 0.33: H CYS 53 - H ARG 258 OK 19 64 - 30 - 4.0/661=10, 757=7, 4.0/2243=5, 763/8.8=2 ! H CYS 53 - H ARG 58 OK 17 64 - 27 - 4.0/661=9, 757=7, 4.0/2243=5, 758/663=2 Peak 1529 from n15no.peaks (2.15, 8.20, 119.45 ppm; 4.02 A): 2 out of 6 assignments used, quality = 0.65: HG3 GLU 40 + H GLU 40 OK 53 67 - 79 - 4.8=58, 3.0/277=14, 3.0/2350=14, 3.9/271=13...(10) HG3 GLU 40 + H GLU 240 OK 25 67 - 38 - 1842=8, 3.0/2350=6, 3.0/277=6, 289/3.0=5...(13) HB VAL 84 - H GLU 240 lone 1 90 - 2 - HB VAL 84 - H GLU 40 lone 1 90 - 2 - HB3 MET 98 - H GLU 240 lone 1 96 - 1 - HB3 MET 98 - H GLU 40 lone 1 96 - 1 - Peak 1530 from n15no.peaks (1.42, 8.51, 117.23 ppm; 4.69 A): 3 out of 14 assignments used, quality = 0.95: QB ALA 39 + H ASN 38 OK 82 100 - 82 - 5.8=54, 2.9/336=22, 5.8/338=10, 5.8/343=10...(16) QB ALA 39 + H ASN 238 OK 60 100 - 61 - 2.9/336=18, 5.0/341=8, 5.8/338=7, 5.8/343=7...(18) HB3 ARG 52 + H ASN 238 OK 31 88 - 36 - 1868/2.9=13, ~2655=11, ~1869=11, 35/4.6=1 HB3 ARG 52 - H ASN 38 OK 31 88 - 35 - 1868/3.0=13, ~1869=11, ~2655=11, 35/4.6=1 HG2 ARG 78 - H ASN 238 lone 7 94 - 7 - 35/4.6=2 HG2 ARG 78 - H ASN 38 lone 7 94 - 7 - 35/4.6=2 HG2 LYS 77 - H ASN 238 lone 5 100 - 5 - 1931/6.4=2 QB ALA 55 - H ASN 238 lone 5 98 - 5 - HG2 LYS 77 - H ASN 38 lone 5 100 - 5 - 1931/6.4=2 QB ALA 55 - H ASN 38 lone 5 98 - 5 - HB2 LEU 79 - H ASN 238 lone 4 65 - 6 - QB ALA 57 - H ASN 238 lone 4 78 - 5 - HB2 LEU 79 - H ASN 38 lone 4 65 - 6 - QB ALA 57 - H ASN 38 lone 4 78 - 5 - Peak 1531 from n15no.peaks (2.03, 8.30, 118.57 ppm; 4.23 A): 3 out of 16 assignments used, quality = 1.00: HB3 PRO 43 + H ASP 44 OK 100 100 - 100 - 4.1=100 * HG3 PRO 43 + H ASP 44 OK 80 100 - 80 - 5.0=59, 1.8/843=22, 2.3/842=14, 2.3/846=13...(7) HB3 PRO 43 + H ASP 244 OK 53 100 - 53 - 2.3/843=10, 3.0/846=9, 3.0/842=8, 2.3/845=8...(12) HG3 PRO 43 - H ASP 244 OK 45 100 - 45 - 1.8/843=11, 2.3/846=10, 2.3/842=9, 3.8/845=5...(11) HG2 PRO 37 - H ASP 244 OK 23 100 - 23 - 2052/5.6=8, 2050/3.6=3, 7.9/2303=2, 401/5.6=2...(9) HG2 PRO 37 - H ASP 44 OK 21 100 - 21 - 2052/5.6=8, 2050/3.6=3, 7.9/2303=2, 401/5.6=2...(8) HG3 PRO 46 - H ASP 44 OK 11 99 - 11 - 6.7/781=5, 7.8/844=4 HG3 ARG 78 - H ASP 244 lone 10 100 - 10 - 3.0/843=1, 5.1/837=1 HG3 PRO 46 - H ASP 244 lone 10 99 - 10 - 6.7/781=4, 7.8/844=3 HG3 ARG 78 - H ASP 44 lone 9 100 - 9 - 3.0/843=1, 5.1/837=1 HB2 GLU 85 - H ASP 244 lone 4 100 - 4 - 3.0/839=1 HB2 GLU 85 - H ASP 44 lone 3 100 - 3 - 3.0/839=1 HB3 GLU 91 - H ASP 244 lone 2 100 - 2 - HB3 GLU 91 - H ASP 44 lone 2 100 - 2 - HB3 GLU 90 - H ASP 244 lone 2 100 - 2 - HB3 GLU 90 - H ASP 44 lone 2 100 - 2 - Peak 1532 from n15no.peaks (1.33, 8.33, 120.36 ppm; 3.57 A): 3 out of 14 assignments used, quality = 0.94: * HB3 ARG 58 + H TYR 59 OK 76 100 - 76 - 4.4=53, 3.0/811=11, 3.0/817=11, 1.8/816=10...(13) HB3 ARG 58 + H TYR 259 OK 57 100 - 57 - 3.0/817=9, 1525=8, 1.8/816=7, 1519/5.1=6...(18) HG3 ARG 58 + H TYR 59 OK 41 61 - 67 - 4.9=40, 1.8/817=13, 3.0/1525=9, 3.8/811=9...(11) HG3 ARG 58 - H TYR 259 OK 29 61 - 47 - 1.8/817=11, 3.0/1525=7, 3.0/816=6, 1920=5...(18) HG13 ILE 61 - H TYR 259 OK 20 99 - 20 - 2629/3.0=3, 2.1/816=3, 5.4/1331=2, ~2627=2...(9) HG13 ILE 61 - H TYR 59 OK 18 99 - 18 - 2.1/816=3, 1590/7.3=2, 2629/3.0=2, 2629/6.2=2...(8) HG LEU 45 - H TYR 259 OK 11 81 - 14 - 3.7/811=4, 822/4.0=4, 2647/4.0=2, 5.3/781=1 HG LEU 45 - H TYR 59 OK 11 81 - 13 - 3.7/811=4, 822/4.0=4, 2647/4.0=2, 5.3/781=1 HB3 LEU 50 - H TYR 259 lone 8 89 - 9 - 6.7/821=4, 3.7/1527=1 HB3 LEU 50 - H TYR 59 lone 8 89 - 9 - 6.7/821=4, 3.7/1527=1 HG2 ARG 94 - H TYR 259 lone 4 99 - 4 - HG2 ARG 94 - H TYR 59 lone 4 99 - 4 - HG LEU 79 - H TYR 259 lone 2 72 - 3 - HG LEU 79 - H TYR 59 lone 2 72 - 3 - Peak 1533 from n15no.peaks (1.90, 8.20, 119.45 ppm; 3.41 A): 3 out of 24 assignments used, quality = 0.88: * HB2 GLU 40 + H GLU 40 OK 79 99 - 80 - 4.0=61, 1.8/277=14, 3.0/1529=14, 3.0/271=13...(9) HB2 GLU 40 + H GLU 240 OK 34 99 - 35 - 2350=8, 3.0/1529=6, 1.8/277=6, 3.0/271=3...(13) HG3 PRO 37 + H GLU 40 OK 15 95 - 15 - 8.8/2315=3, 2.3/277=3, 7.4/276=3, ~276=2...(7) HG3 PRO 37 - H GLU 240 lone 8 95 - 9 - 2.3/277=2, ~276=2, 7.4/276=1, 8.8/2315=1 HB2 ARG 78 - H GLU 240 lone 8 95 - 8 - 3.0/273=2, 4.6/1292=2 HB2 ARG 78 - H GLU 40 lone 7 95 - 8 - 3.0/273=2, 4.6/1292=2 HB3 GLU 85 - H GLU 40 lone 5 100 - 5 - 1.8/2192=1 HB3 LYS 77 - H GLU 240 lone 5 99 - 5 - ~1931=2, 3.0/273=1 HB3 GLU 85 - H GLU 240 lone 5 100 - 5 - 1.8/2192=1 HB3 LYS 77 - H GLU 40 lone 4 99 - 4 - ~1931=2, 3.0/273=1 HB2 LYS 80 - H GLU 40 lone 4 95 - 4 - HB3 LYS 80 - H GLU 40 lone 4 95 - 4 - HB2 LYS 80 - H GLU 240 lone 4 95 - 4 - HB3 LYS 80 - H GLU 240 lone 4 95 - 4 - HB VAL 102 - H GLU 240 lone 3 94 - 3 - HB VAL 102 - H GLU 40 lone 3 94 - 3 - HB3 LYS 67 - H GLU 40 lone 1 98 - 1 - HB3 LYS 67 - H GLU 240 lone 1 98 - 1 - HB3 LYS 76 - H GLU 240 lone 1 100 - 1 - HB3 LYS 76 - H GLU 40 lone 1 100 - 1 - HB3 HIS 75 - H GLU 240 lone 1 92 - 1 - HB3 HIS 75 - H GLU 40 lone 1 92 - 1 - HB3 LYS 73 - H GLU 240 lone 0 98 - 0 - HB3 LYS 73 - H GLU 40 lone 0 98 - 0 - Peak 1534 from n15no.peaks (7.68, 8.69, 115.98 ppm; 4.44 A): 0 out of 2 assignments used, low quality = 0.00: HE21 GLN 89 - HD21 ASN 265 lone 1 97 - 1 - HE21 GLN 89 - HD21 ASN 65 lone 1 97 - 1 - Peak 1536 from n15no.peaks (2.39, 8.47, 120.81 ppm; 4.33 A): 2 out of 8 assignments used, quality = 0.95: HG2 GLN 89 + H GLU 90 OK 77 98 - 79 - 5.2=59, 3.0/1859=30, 4.0/2340=14, 65/4.6=7...(6) * HG3 GLN 89 + H GLU 90 OK 77 98 - 79 - 5.2=59, 3.0/1859=30, 4.0/2340=14, 65/4.6=7...(6) HG3 GLN 89 - H GLU 290 OK 16 98 - 16 - 3.0/1859=5, 263/3.6=3, 65/4.5=3, 4.0/2340=2 HG2 GLN 89 - H GLU 290 OK 16 98 - 16 - 3.0/1859=5, 263/3.6=3, 65/4.5=3, 4.0/2340=2 HG2 GLN 81 - H GLU 290 lone 5 98 - 5 - 263/3.6=1 HG2 GLN 81 - H GLU 90 lone 5 98 - 5 - HB3 ASP 42 - H GLU 290 lone 3 98 - 3 - HB3 ASP 42 - H GLU 90 lone 3 98 - 3 - Peak 1537 from n15no.peaks (4.03, 7.64, 117.40 ppm; 4.03 A): 4 out of 6 assignments used, quality = 0.96: HA LYS 77 + H LYS 276 OK 71 100 - 71 - 2312=21, 3.0/827=17, 4.9/1961=8, 2265/4.6=6...(24) HA LYS 77 + H LYS 76 OK 63 100 - 63 - 6.5=24, 3.0/827=17, 3.6/614=6, 6.8/1925=5...(17) HA LYS 73 + H LYS 276 OK 45 100 - 46 - 2184=25, 6.9/1280=5, 825/4.6=3, 8.3/2025=2...(11) * HA LYS 73 + H LYS 76 OK 38 100 - 38 - 2184=20, 6.9/1280=5, 825/4.7=3, 2577/3.7=2...(8) HA3 GLY 97 - H LYS 276 lone 2 87 - 2 - HA3 GLY 97 - H LYS 76 lone 2 87 - 2 - Peak 1538 from n15no.peaks (1.61, 9.31, 113.97 ppm; 5.15 A): 2 out of 12 assignments used, quality = 0.96: * HB2 PRO 46 + H GLY 47 OK 93 93 - 100 - 3.9=100 HB2 PRO 46 + H GLY 247 OK 46 93 - 50 - 5.2/2075=10, 5.2/2409=10, 2.3/702=10, 39/3.5=8...(9) HB3 LEU 79 - H GLY 47 lone 6 97 - 6 - 6.6/703=1 HB3 LEU 79 - H GLY 247 lone 6 97 - 6 - 6.6/703=1 HB2 ARG 52 - H GLY 247 lone 5 99 - 6 - HG2 LYS 67 - H GLY 247 lone 5 82 - 6 - 39/3.5=1, 8.1/703=1 HG2 LYS 67 - H GLY 47 lone 5 82 - 6 - 39/3.6=1, 8.1/703=1 HB2 ARG 52 - H GLY 47 lone 5 99 - 5 - HD2 LYS 76 - H GLY 247 lone 4 92 - 5 - 39/3.5=1 HD2 LYS 76 - H GLY 47 lone 4 92 - 5 - 39/3.6=1 HB2 LEU 82 - H GLY 47 lone 4 86 - 4 - HB2 LEU 82 - H GLY 247 lone 4 86 - 4 - Peak 1539 from n15no.peaks (5.04, 8.66, 123.45 ppm; 4.16 A): 2 out of 2 assignments used, quality = 0.97: * HA ARG 52 + H ARG 52 OK 91 91 - 100 - 2.9=100 HA ARG 52 + H ARG 252 OK 72 91 - 80 - 3.0/2652=13, 1866/3.8=13, 1867/3.8=12, 3.0/2651=12...(17) Peak 1540 from n15no.peaks (0.93, 7.98, 118.48 ppm; 4.26 A): 2 out of 10 assignments used, quality = 0.98: * HG LEU 66 + H LYS 67 OK 88 99 - 89 - 4.9=65, 2.1/570=15, 2.1/1525=15, 3.0/567=14...(25) HG LEU 66 + H LYS 267 OK 85 99 - 86 - 1903=21, 2.1/570=14, 2.1/1525=14, 3.0/567=12...(31) QD1 ILE 61 - H LYS 267 OK 28 96 - 29 - 329/4.2=4, 241/3.6=3, 719/4.6=3, 6.2/574=3...(10) QD1 ILE 61 - H LYS 67 OK 27 96 - 28 - 329/4.2=4, 241/3.6=3, 719/4.6=3, 6.2/574=3...(10) QD1 LEU 50 - H LYS 267 OK 10 99 - 10 - 1170/4.2=1, 241/3.6=1, 719/4.6=1 QD1 LEU 50 - H LYS 67 OK 10 99 - 10 - 1170/4.2=1, 241/3.6=1, 719/4.6=1 QD2 LEU 82 - H LYS 267 lone 4 81 - 5 - 4.1/576=1 QD2 LEU 82 - H LYS 67 lone 4 81 - 5 - 4.1/576=1 QG2 VAL 84 - H LYS 267 lone 1 67 - 2 - QG2 VAL 84 - H LYS 67 lone 1 67 - 2 - Peak 1541 from n15no.peaks (2.80, 8.45, 122.74 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.57: * HB2 ASP 36 + H ASP 36 OK 44 50 - 88 - 4.2=81, 1.8/1542=21, 6.9/95=5, 6.9/93=4...(7) HB2 ASP 36 + H ASP 236 OK 24 50 - 48 - 2501=14, 1.8/1542=13, 384/3.0=10, 1759/3.9=7...(10) HB3 ASN 38 - H ASP 36 poor 6 36 - 17 - 6.2/95=6, 6.2/93=6, 6.1/92=4, 338/7.6=2 HB3 ASN 38 - H ASP 236 poor 4 36 - 12 - 6.1/92=4, 6.2/95=3, 6.2/93=3, 338/7.7=2 HB3 CYS 53 - H ASP 36 lone 0 30 - 1 - HB3 CYS 53 - H ASP 236 lone 0 30 - 1 - Peak 1542 from n15no.peaks (2.60, 8.45, 122.74 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.63: * HB3 ASP 36 + H ASP 36 OK 48 59 - 82 - 4.2=73, 1.8/1541=20, 6.9/95=4, 6.9/93=4...(7) HB3 ASP 36 + H ASP 236 OK 29 59 - 49 - 2593=16, 1.8/2501=12, 2500/3.0=8, 1759/3.9=8...(10) HB2 ASP 42 - H ASP 236 poor 6 54 - 11 - 1710/3.0=3, ~1709=2, 1760/3.9=2, 1712/6.0=1...(6) HB2 ASP 42 - H ASP 36 poor 6 54 - 11 - 1710/3.0=3, ~1709=2, 1760/4.2=1, 1712/6.0=1...(6) Peak 1543 from n15no.peaks (6.96, 7.79, 114.11 ppm; 2.40 A): 2 out of 4 assignments used, quality = 0.93: * HD22 ASN 38 + HD21 ASN 38 OK 92 92 - 100 - 1.7=100 HD22 ASN 38 + HD21 ASN 238 OK 14 92 - 15 - 1548=5, 1786/3.5=3, 3.5/1545=2, 1785/3.5=2...(6) HD2 HIS 51 - HD21 ASN 238 lone 0 73 - 0 - HD2 HIS 51 - HD21 ASN 38 lone 0 73 - 0 - Peak 1544 from n15no.peaks (2.89, 7.79, 114.11 ppm; 4.01 A): 2 out of 8 assignments used, quality = 0.96: * HB2 ASN 38 + HD21 ASN 38 OK 91 91 - 100 - 3.5=100 HB2 ASN 38 + HD21 ASN 238 OK 48 91 - 53 - 1785/1.7=11, 1.8/1545=10, ~1786=9, 553/3.5=9...(11) HB3 ASN 65 - HD21 ASN 38 lone 7 82 - 8 - 1549/1.7=2, 365/4.3=1 HB3 ASP 74 - HD21 ASN 238 lone 6 90 - 7 - 1.8/1545=2, 1549/1.7=1, ~1550=1 HB3 ASP 74 - HD21 ASN 38 lone 6 90 - 7 - 1.8/1545=2, 1549/1.7=1, ~1550=1 HB3 ASN 65 - HD21 ASN 238 lone 6 82 - 7 - 1549/1.7=1, 365/4.5=1 HB3 TYR 101 - HD21 ASN 38 lone 5 92 - 5 - 1785/1.7=1 HB3 TYR 101 - HD21 ASN 238 lone 5 92 - 5 - 1785/1.7=1 Peak 1545 from n15no.peaks (2.75, 7.79, 114.11 ppm; 3.57 A): 2 out of 12 assignments used, quality = 0.76: * HB3 ASN 38 + HD21 ASN 38 OK 66 66 - 100 - 3.5=100 HB3 ASN 38 + HD21 ASN 238 OK 29 66 - 45 - 1784=8, 1786/1.7=8, 1.8/1544=8, 553/3.5=7...(10) HB2 ASP 74 - HD21 ASN 238 lone 5 89 - 6 - 1550/1.7=1, 1.8/1544=1 HB2 ASP 74 - HD21 ASN 38 lone 5 89 - 5 - 1550/1.7=1, 1.8/1544=1 HB2 ASN 65 - HD21 ASN 38 lone 3 66 - 4 - 1.8/1544=1 HB2 ASN 65 - HD21 ASN 238 lone 3 66 - 4 - 1.8/1544=1 HG3 GLU 93 - HD21 ASN 38 lone 2 92 - 2 - HG3 GLU 93 - HD21 ASN 238 lone 2 92 - 2 - HB3 CYS 53 - HD21 ASN 238 lone 2 75 - 2 - HB3 CYS 53 - HD21 ASN 38 lone 2 75 - 2 - HB2 ASP 44 - HD21 ASN 38 lone 1 73 - 1 - HB2 ASP 44 - HD21 ASN 238 lone 1 73 - 1 - Peak 1547 from n15no.peaks (1.99, 7.79, 114.11 ppm; 4.77 A): 3 out of 10 assignments used, quality = 0.60: HB3 PRO 37 + HD21 ASN 38 OK 37 91 - 41 - 7.6=25, 342/5.7=9, 1551/1.7=9, ~1551=2 HB3 PRO 37 + HD21 ASN 238 OK 25 91 - 27 - 2355/5.5=6, 1551/1.7=6, 6.2/1784=5, 6.2/1544=5...(8) HB3 GLU 40 + HD21 ASN 38 OK 15 89 - 17 - 2353/5.7=8, 1551/1.7=4, 277/8.8=3, 679/7.0=2 HB3 GLU 40 - HD21 ASN 238 poor 10 89 - 11 - 2353/5.5=7, 1551/1.7=3 HB ILE 61 - HD21 ASN 38 lone 7 90 - 7 - 1551/1.7=4, 2627/4.3=2 HB ILE 61 - HD21 ASN 238 lone 7 90 - 7 - 1551/1.7=4, 2627/4.5=2 HG3 PRO 46 - HD21 ASN 38 lone 1 61 - 2 - HG3 PRO 46 - HD21 ASN 238 lone 1 61 - 2 - HB3 ARG 78 - HD21 ASN 238 lone 1 55 - 1 - HB3 ARG 78 - HD21 ASN 38 lone 1 55 - 1 - Peak 1548 from n15no.peaks (7.81, 6.95, 114.11 ppm; 2.40 A): 2 out of 8 assignments used, quality = 0.93: * HD21 ASN 38 + HD22 ASN 38 OK 91 91 - 100 - 1.7=100 HD21 ASN 38 + HD22 ASN 238 OK 14 91 - 15 - 1543=5, 1784/3.5=3, 3.5/1786=3, 3.5/1785=2...(6) H VAL 102 - HD22 ASN 38 lone 1 91 - 1 - H VAL 102 - HD22 ASN 238 lone 1 91 - 1 - H LEU 79 - HD22 ASN 38 lone 0 67 - 0 - H LEU 79 - HD22 ASN 238 lone 0 67 - 0 - H SER 72 - HD22 ASN 238 lone 0 83 - 0 - H SER 72 - HD22 ASN 38 lone 0 83 - 0 - Peak 1549 from n15no.peaks (2.89, 6.95, 114.11 ppm; 4.48 A): 2 out of 8 assignments used, quality = 0.98: * HB2 ASN 38 + HD22 ASN 38 OK 94 94 - 100 - 3.5=100 HB2 ASN 38 + HD22 ASN 238 OK 59 94 - 64 - 1.8/1786=15, 1785=14, 1544/1.7=12, ~1784=11...(11) HB3 ASN 65 - HD22 ASN 38 OK 10 85 - 12 - 1785=2, 365/4.3=2, 1544/1.7=2, 1.8/1550=1 HB3 ASN 65 - HD22 ASN 238 poor 9 85 - 11 - 1785=2, 365/4.5=2, 1544/1.7=2, 1.8/1550=1 HB3 ASP 74 - HD22 ASN 238 lone 8 93 - 9 - 1.8/1550=2, 1544/1.7=2, ~1545=2, 365/4.5=1 HB3 ASP 74 - HD22 ASN 38 lone 8 93 - 9 - 1.8/1550=2, 1544/1.7=2, ~1545=2, 365/4.3=1 HB3 TYR 101 - HD22 ASN 38 lone 7 94 - 7 - 1785=2, 1544/1.7=1, 365/4.3=1 HB3 TYR 101 - HD22 ASN 238 lone 7 94 - 7 - 1785=2, 1544/1.7=1, 365/4.5=1 Peak 1550 from n15no.peaks (2.75, 6.95, 114.11 ppm; 4.08 A): 2 out of 12 assignments used, quality = 0.81: * HB3 ASN 38 + HD22 ASN 38 OK 69 69 - 100 - 3.5=100 HB3 ASN 38 + HD22 ASN 238 OK 37 69 - 54 - 1786=13, 1.8/1785=11, 1784/1.7=11, 553/3.5=8...(10) HB2 ASP 74 - HD22 ASN 238 lone 7 92 - 7 - 1545/1.7=2, 1.8/1549=1, ~1544=1 HB2 ASP 74 - HD22 ASN 38 lone 7 92 - 7 - 1545/1.7=2, 1.8/1549=1, ~1544=1 HB2 ASN 65 - HD22 ASN 38 lone 4 69 - 6 - 1.8/1549=2, ~1544=1, 1545/1.7=1 HB2 ASN 65 - HD22 ASN 238 lone 4 69 - 6 - 1.8/1549=2 HG3 GLU 93 - HD22 ASN 38 lone 2 94 - 3 - HG3 GLU 93 - HD22 ASN 238 lone 2 94 - 3 - HB3 CYS 53 - HD22 ASN 238 lone 2 78 - 3 - 366/4.5=1 HB3 CYS 53 - HD22 ASN 38 lone 2 78 - 3 - 366/4.3=1 HB2 ASP 44 - HD22 ASN 38 lone 1 76 - 2 - HB2 ASP 44 - HD22 ASN 238 lone 1 76 - 2 - Peak 1551 from n15no.peaks (2.00, 6.95, 114.11 ppm; 4.83 A): 7 out of 16 assignments used, quality = 0.79: HB3 PRO 37 + HD22 ASN 38 OK 37 86 - 43 - 7.6=26, 1547/1.7=14, 342/5.7=9 HB3 PRO 37 + HD22 ASN 238 OK 26 86 - 30 - 1547/1.7=9, 6.2/1786=7, 2355/5.5=6, 6.2/1785=5...(7) HB3 GLU 40 + HD22 ASN 38 OK 18 94 - 19 - 2353/5.7=7, 1547/1.7=6, 277/8.8=4, 679/7.0=2 HB ILE 61 + HD22 ASN 238 OK 15 94 - 16 - 4.4/1334=6, 6.0/2144=3, 1547/1.7=2, 2627/4.5=2 HB ILE 61 + HD22 ASN 38 OK 15 94 - 16 - 4.4/1334=6, 6.0/2144=3, 1547/1.7=3, 2627/4.3=2 HG2 PRO 37 + HD22 ASN 38 OK 14 50 - 29 - 8.8=16, ~1547=10, 1815/3.5=4 HB3 GLU 40 + HD22 ASN 238 OK 11 94 - 12 - 2353/5.5=6, 1547/1.7=4 HG2 PRO 37 - HD22 ASN 238 poor 9 50 - 19 - ~1547=7, 7.1/1786=5, 7.1/1785=4, 1815/3.5=2 HG3 PRO 46 - HD22 ASN 38 lone 2 74 - 3 - HG3 PRO 43 - HD22 ASN 38 lone 2 57 - 3 - 1815/3.5=1 HG3 PRO 43 - HD22 ASN 238 lone 2 57 - 3 - 1815/3.5=1 HG3 PRO 46 - HD22 ASN 238 lone 2 74 - 2 - HB3 GLU 90 - HD22 ASN 38 lone 2 60 - 3 - 701/7.0=1 HB2 GLU 85 - HD22 ASN 38 lone 2 55 - 3 - HB2 GLU 85 - HD22 ASN 238 lone 1 55 - 3 - HB3 GLU 90 - HD22 ASN 238 lone 1 60 - 2 - Peak 1552 from n15no.peaks (6.86, 7.68, 112.51 ppm; 2.55 A): 1 out of 6 assignments used, quality = 0.95: * HE22 GLN 89 + HE21 GLN 89 OK 95 95 - 100 - 1.7=100 HE22 GLN 89 - HE21 GLN 289 lone 7 95 - 8 - 1554=3, ~1554=1 HE22 GLN 81 - HE21 GLN 289 lone 2 100 - 2 - HE22 GLN 81 - HE21 GLN 89 lone 1 100 - 1 - HE ARG 94 - HE21 GLN 89 lone 0 100 - 0 - HE ARG 94 - HE21 GLN 289 lone 0 100 - 0 - Peak 1553 from n15no.peaks (2.39, 7.68, 112.51 ppm; 4.27 A): 2 out of 8 assignments used, quality = 1.00: HG2 GLN 89 + HE21 GLN 89 OK 98 98 - 100 - 3.5=100 * HG3 GLN 89 + HE21 GLN 89 OK 98 98 - 100 - 3.5=100 HG3 GLN 89 - HE21 GLN 289 OK 19 98 - 20 - 2566=4, 1.8/2566=3, 3.5/1552=3, 1555/1.7=3...(9) HG2 GLN 89 - HE21 GLN 289 OK 19 98 - 20 - 2566=4, 1.8/2566=3, 3.5/1552=3, 1555/1.7=3...(9) HG2 GLN 81 - HE21 GLN 289 lone 9 98 - 9 - 1555/1.7=1, 2566=1 HG2 GLN 81 - HE21 GLN 89 lone 5 98 - 5 - HB3 ASP 42 - HE21 GLN 289 lone 3 100 - 3 - HB3 ASP 42 - HE21 GLN 89 lone 2 100 - 2 - Peak 1554 from n15no.peaks (7.68, 6.84, 112.51 ppm; 2.52 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 89 + HE22 GLN 89 OK 100 100 - 100 - 1.7=100 HE21 GLN 89 - HE22 GLN 289 lone 7 100 - 7 - 1552=3, ~1552=1 Peak 1555 from n15no.peaks (2.39, 6.84, 112.51 ppm; 4.63 A): 2 out of 8 assignments used, quality = 1.00: HG2 GLN 89 + HE22 GLN 89 OK 99 99 - 100 - 3.5=100 * HG3 GLN 89 + HE22 GLN 89 OK 99 99 - 100 - 3.5=100 HG3 GLN 89 - HE22 GLN 289 OK 20 99 - 20 - 2566/1.7=3, 3.5/1554=3, ~2566=3, ~1553=2...(10) HG2 GLN 89 - HE22 GLN 289 OK 20 99 - 20 - 2566/1.7=3, 3.5/1554=3, ~2566=3, ~1553=2...(10) HG2 GLN 81 - HE22 GLN 289 lone 9 98 - 9 - 1553/1.7=1 HG2 GLN 81 - HE22 GLN 89 lone 5 98 - 5 - HB3 ASP 42 - HE22 GLN 289 lone 3 100 - 3 - HB3 ASP 42 - HE22 GLN 89 lone 2 100 - 2 - Peak 1556 from n15no.peaks (1.46, 7.59, 119.00 ppm; 3.78 A): 6 out of 20 assignments used, quality = 1.00: * HB2 LEU 79 + H LYS 80 OK 78 91 - 85 - 4.2=71, 1.8/544=12, 4.0/577=11, 3.0/550=9...(16) HG2 LYS 80 + H LYS 80 OK 74 98 - 76 - 4.6=54, 4.8/510=9, 1.8/2206=8, 3.0/2338=6...(15) HG3 LYS 80 + H LYS 80 OK 72 95 - 75 - 4.6=54, 4.8/510=9, 1.8/2206=7, 3.0/2338=6...(15) HB2 LEU 79 + H LYS 280 OK 63 91 - 69 - 4.0/577=10, 1660=10, 1.8/544=10, 3.0/550=9...(18) HD2 LYS 80 + H LYS 80 OK 54 88 - 61 - 5.9=26, 1.8/2338=7, 3.0/2206=6, ~218=6...(15) HG2 LYS 80 + H LYS 280 OK 47 98 - 48 - 4.8/510=7, 3.9/2204=7, 1.8/2206=5, 3.0/2338=4...(22) HG3 LYS 80 - H LYS 280 OK 45 95 - 47 - 4.8/510=7, 3.9/2204=7, 1.8/2206=4, 3.0/2338=4...(22) HD2 LYS 80 - H LYS 280 OK 35 88 - 40 - 1.8/2338=5, 4.9/2204=5, 6.1/510=4, 3.0/2206=4...(17) HG2 ARG 78 - H LYS 80 OK 26 61 - 43 - 8.0=10, 1.8/551=9, 5.2/577=8, 3.8/541=3...(13) HG2 ARG 78 - H LYS 280 OK 25 61 - 41 - 1.8/551=8, 5.2/577=7, 3.8/541=3, 6.7/2168=3...(18) HG3 LYS 67 - H LYS 80 lone 9 95 - 9 - 2.9/549=1, 7.0/1653=1 HG3 LYS 67 - H LYS 280 lone 9 95 - 9 - 2.9/549=1 HB3 ARG 52 - H LYS 280 lone 3 71 - 4 - HB3 ARG 52 - H LYS 80 lone 3 71 - 4 - QB ALA 96 - H LYS 280 lone 2 95 - 2 - QB ALA 96 - H LYS 80 lone 2 95 - 2 - QB ALA 92 - H LYS 80 lone 1 99 - 1 - QB ALA 92 - H LYS 280 lone 1 99 - 1 - HG12 ILE 61 - H LYS 280 lone 1 64 - 2 - HG12 ILE 61 - H LYS 80 lone 1 64 - 2 - Peak 1557 from n15no.peaks (8.30, 7.53, 121.32 ppm; 3.52 A): 5 out of 12 assignments used, quality = 0.93: * H LYS 77 + H ARG 78 OK 63 100 - 63 - 4.7=43, 830/5.0=7, 1932/5.0=5, 824/4.2=4...(13) H LYS 77 + H ARG 278 OK 50 100 - 50 - 826=11, 825/3.6=6, 3.0/775=5, 830/5.0=5...(23) H ASP 44 + H LEU 45 OK 35 52 - 66 - 4.5=46, 838/4.6=10, 840/4.6=9, 3.6/2616=6...(12) HE1 HIS 75 + H ARG 278 OK 25 98 - 25 - 42=4, 44/5.0=4, 45/7.3=3, 46/7.3=3...(10) HE1 HIS 75 - H ARG 78 OK 24 98 - 24 - 42=4, 44/5.0=4, 45/7.2=3, 46/7.2=3...(10) H ASP 44 + H LEU 245 OK 24 52 - 46 - 837=12, 839/3.6=5, 3.6/2616=5, 844/5.3=5...(17) H ASP 44 - H ARG 278 OK 13 99 - 13 - 837=2, 3.6/2616=1 H ASP 44 - H ARG 78 OK 12 99 - 12 - 837=2, 3.6/2616=1 H LYS 77 - H LEU 245 lone 4 54 - 7 - 833/5.9=2, 834/9.0=1, 826=1 H LYS 77 - H LEU 45 lone 3 54 - 6 - 833/5.9=1, 834/8.8=1 HE1 HIS 75 - H LEU 245 lone 1 52 - 1 - HE1 HIS 75 - H LEU 45 lone 1 52 - 1 - Peak 1558 from n15no.peaks (7.53, 7.84, 118.33 ppm; 3.62 A): 4 out of 8 assignments used, quality = 0.91: * H ARG 78 + H LEU 79 OK 70 100 - 70 - 4.6=49, 2193/4.6=6, 5.0/578=5, 2044/5.2=4...(17) H ARG 78 + H LEU 279 OK 56 100 - 57 - 1244=15, 3.0/584=4, 768/3.6=4, 6.6/589=3...(25) H HIS 75 + H LEU 279 OK 15 95 - 16 - 5.8/589=5, 530/3.9=2, 530/5.6=1, 2.9/584=1 H HIS 75 + H LEU 79 OK 15 95 - 16 - 5.8/589=4, 530/4.0=2, 530/5.2=1, 2.9/584=1 H LEU 45 - H LEU 279 lone 3 68 - 5 - H LEU 45 - H LEU 79 lone 3 68 - 4 - HE21 GLN 81 - H LEU 279 lone 3 99 - 3 - HE21 GLN 81 - H LEU 79 lone 3 99 - 3 - Peak 1559 from n15no.peaks (0.24, 7.90, 120.21 ppm; 4.88 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1560 from n15no.peaks (3.56, 8.12, 126.99 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.56: HA2 GLY 48 + H ASP 242 OK 35 99 - 35 - 121/4.5=10, 1.8/501=6, 3.5/862=4, 8.5/507=4...(11) * HA2 GLY 48 + H ASP 42 OK 33 99 - 33 - 121/4.6=10, 1.8/501=6, 3.5/862=4, 8.5/507=4...(10) HA2 GLY 99 - H ASP 242 lone 6 99 - 6 - 121/4.5=2, 1.8/501=1 HA2 GLY 99 - H ASP 42 lone 5 99 - 5 - 121/4.6=2, 1.8/501=1 Peak 1561 from n15no.peaks (3.66, 8.12, 126.99 ppm; 4.60 A): 4 out of 4 assignments used, quality = 0.96: HD3 PRO 43 + H ASP 42 OK 78 80 - 97 - 4.8=89, 2437/3.0=21, ~2436=17, 4.8/499=15...(15) HD3 PRO 43 + H ASP 242 OK 52 80 - 65 - 2437/3.0=10, 4.8/499=10, 4.8/497=9, 3.8/502=8...(18) HA3 GLY 49 + H ASP 242 OK 39 97 - 40 - 5.3/1560=9, 6.4/507=7, 120/4.5=5, 3.0/862=5...(11) HA3 GLY 49 + H ASP 42 OK 38 97 - 39 - 5.3/1560=9, 6.4/507=7, 120/4.6=5, 3.0/862=5...(9) Peak 1563 from n15no.peaks (1.99, 7.05, 111.47 ppm; 4.61 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1564 from n15no.peaks (1.41, 7.05, 111.47 ppm; 4.69 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1565 from n15no.peaks (3.19, 7.05, 111.47 ppm; 4.65 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1566 from n15no.peaks (4.77, 7.25, 111.47 ppm; 4.29 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1567 from n15no.peaks (7.90, 7.20, 115.47 ppm; 3.66 A): 4 out of 8 assignments used, quality = 0.92: * H PHE 70 + H ARG 71 OK 71 99 - 71 - 4.6=49, 4.1/1509=10, 243/4.3=8, 4.6/645=5...(15) H PHE 70 + H ARG 271 OK 64 99 - 64 - 239=19, 3.0/1513=9, 4.1/1509=8, 243/4.5=6...(23) H THR 64 + H ARG 271 OK 14 100 - 14 - 239=4, 243/4.5=1, 1515/3.6=1, 1511/4.6=1 H THR 64 + H ARG 71 OK 13 100 - 13 - 239=4, 243/4.3=2, 1515/3.6=1, 1511/4.4=1 H GLY 49 - H ARG 271 lone 4 100 - 4 - H GLY 49 - H ARG 71 lone 4 100 - 4 - H LEU 82 - H ARG 271 lone 2 70 - 2 - 7.0/645=1 H LEU 82 - H ARG 71 lone 2 70 - 2 - 7.0/645=1 Peak 1568 from n15no.peaks (7.57, 7.90, 120.21 ppm; 3.83 A): 4 out of 12 assignments used, quality = 0.97: H HIS 69 + H PHE 70 OK 72 93 - 77 - 4.6=56, 483/4.5=8, 491/4.1=8, 482/4.5=7...(14) H HIS 69 + H PHE 270 OK 61 93 - 65 - 487=16, 484/3.6=9, 491/4.0=8, 483/4.3=6...(24) * QE PHE 70 + H PHE 70 OK 57 99 - 58 - 6.4=21, 2.2/243=15, ~1512=11, 4.4/1511=9...(9) QE PHE 70 + H PHE 270 OK 45 99 - 45 - 2.2/243=11, ~1512=7, 4.4/1511=6, 131/4.5=6...(11) H HIS 69 - H THR 264 OK 21 94 - 22 - 487=5, ~2630=2, 4.0/1944=2, 4.0/1949=2...(7) H HIS 69 - H THR 64 OK 20 94 - 21 - 487=5, ~2630=2, 4.0/1944=2, 4.6/855=2...(7) QE PHE 70 - H THR 264 OK 13 99 - 13 - 130/7.5=4, 2.2/243=3, 4.4/1511=1, 134/3.6=1 QE PHE 70 - H THR 64 OK 12 99 - 12 - 130/7.6=3, 2.2/243=3, 4.4/1511=1, 134/3.6=1 H LYS 80 - H PHE 270 poor 9 61 - 14 - 1514/2.9=2, 2458/3.6=1, 1510/4.0=1, 1948/4.3=1...(6) H LYS 80 - H PHE 70 poor 8 61 - 14 - 1514/3.0=2, 2458/3.6=1, 1510/4.1=1, 645/4.6=1...(6) H LYS 80 - H THR 64 lone 3 63 - 5 - 546/3.0=1 H LYS 80 - H THR 264 lone 3 63 - 5 - Peak 1569 from n15no.peaks (1.87, 8.37, 123.99 ppm; 3.93 A): 4 out of 22 assignments used, quality = 0.94: * HB3 LEU 54 + H ALA 55 OK 75 83 - 90 - 4.3=76, 2.9/2134=12, 4.0/391=11, 3.1/803=10...(18) HB3 LEU 54 + H ALA 255 OK 64 83 - 77 - 1.8/1716=14, 1638=12, 2.9/2134=12, 4.0/391=10...(25) HB3 LEU 66 + H ALA 255 OK 17 94 - 19 - 1638=3, 2515/5.0=2, 1112/4.6=2, 1719/6.9=2...(8) HB3 LEU 66 + H ALA 55 OK 16 94 - 18 - 1638=3, 1112/4.3=2, 2515/4.9=2, 1353/4.9=2...(8) HB2 ARG 78 - H ALA 255 lone 5 85 - 6 - HB2 ARG 78 - H ALA 55 lone 5 85 - 6 - HB3 ARG 71 - H ALA 255 lone 3 92 - 3 - HB3 ARG 71 - H ALA 55 lone 3 92 - 3 - HB VAL 102 - H ALA 255 lone 3 87 - 3 - HB VAL 102 - H ALA 55 lone 3 87 - 3 - HB3 ARG 94 - H ALA 255 lone 2 95 - 2 - HB3 ARG 94 - H ALA 55 lone 2 95 - 2 - HB3 LYS 67 - H ALA 255 lone 2 77 - 3 - HB3 LYS 67 - H ALA 55 lone 2 77 - 3 - HB2 GLU 40 - H ALA 255 lone 1 73 - 2 - HB2 GLU 40 - H ALA 55 lone 1 73 - 2 - HB3 HIS 75 - H ALA 255 lone 1 88 - 1 - HB3 HIS 75 - H ALA 55 lone 1 88 - 1 - HB3 GLU 85 - H ALA 55 lone 1 58 - 1 - HB3 GLU 85 - H ALA 255 lone 1 58 - 1 - HB3 LYS 76 - H ALA 55 lone 0 66 - 1 - HB3 LYS 76 - H ALA 255 lone 0 66 - 1 - Peak 1570 from n15no.peaks (3.30, 8.66, 123.45 ppm; 4.73 A): 2 out of 2 assignments used, quality = 0.92: * HB2 HIS 51 + H ARG 52 OK 80 80 - 100 - 4.3=100 HB2 HIS 51 + H ARG 252 OK 60 80 - 74 - 1.8/744=18, 3.0/736=13, 1481/4.2=13, 4.0/1018=12...(17) Peak 1571 from n15no.peaks (4.07, 7.64, 117.40 ppm; 4.00 A): 0 out of 4 assignments used, low quality = 0.00: HA2 GLY 47 - H LYS 76 lone 2 85 - 2 - HA2 GLY 47 - H LYS 276 lone 1 85 - 2 - HA ASP 62 - H LYS 76 lone 1 57 - 2 - HA ASP 62 - H LYS 276 lone 1 57 - 2 - Peak 1573 from n15no.peaks (4.31, 7.14, 115.98 ppm; 4.74 A): 6 out of 10 assignments used, quality = 0.69: HA ALA 39 + HD22 ASN 65 OK 21 98 - 21 - 1044/1.7=7, 418/5.4=5, 723/5.8=3, 248/7.6=2...(7) HA ALA 39 + HD22 ASN 265 OK 20 98 - 21 - 1044/1.7=6, 418/5.5=5, 723/5.9=3, 248/8.4=1...(7) HA ALA 96 + HD22 ASN 65 OK 20 99 - 20 - 1044/1.7=6, 723/5.8=4, 418/5.4=3, 2.1/1061=3...(6) HA ALA 96 + HD22 ASN 265 OK 19 99 - 20 - 1044/1.7=6, 723/5.9=4, 418/5.5=3, 2.1/1061=2 HA GLU 40 + HD22 ASN 65 OK 13 84 - 15 - 1044/1.7=4, 418/5.4=2, 723/5.8=2, 287/8.6=2 HA GLU 40 + HD22 ASN 265 OK 12 84 - 15 - 1044/1.7=4, 418/5.5=2, 723/5.9=2, 287/8.9=2 HA LEU 82 - HD22 ASN 65 lone 6 76 - 7 - 1044/1.7=2, 418/5.4=1 HA LEU 82 - HD22 ASN 265 lone 6 76 - 7 - 1044/1.7=2, 418/5.5=1 HA VAL 102 - HD22 ASN 65 lone 4 66 - 5 - 1044/1.7=1 HA VAL 102 - HD22 ASN 265 lone 3 66 - 4 - Reference assignment not found: HA ASN 65 - HD22 ASN 65 Peak 1574 from n15no.peaks (6.71, 8.66, 123.45 ppm; 4.57 A): 4 out of 4 assignments used, quality = 0.82: QE TYR 59 + H ARG 252 OK 37 80 - 46 - 2.2/748=18, 224/3.8=9, 1872/3.8=7, 221/6.3=5...(11) * QE TYR 59 + H ARG 52 OK 35 80 - 44 - 2.2/748=17, 224/4.0=8, 1872/4.0=7, 221/5.9=5...(10) QE PHE 60 + H ARG 252 OK 34 68 - 50 - ~300=11, 6.7/750=7, 1870/3.8=6, 1872/3.8=6...(18) QE PHE 60 + H ARG 52 OK 33 68 - 49 - ~300=11, 6.7/750=7, 1870/4.0=6, 1872/4.0=6...(18) Peak 1575 from n15no.peaks (3.98, 7.28, 118.08 ppm; 4.35 A): 4 out of 8 assignments used, quality = 0.94: HA2 GLY 49 + H LEU 50 OK 81 81 - 100 - 3.5=100 HA2 GLY 49 + H LEU 250 OK 49 81 - 61 - 3.0/598=12, 432/3.5=11, 2084=9, 2091/4.6=8...(15) HA ILE 61 + H LEU 250 OK 20 83 - 24 - ~2137=8, 3.0/593=5, 1336/3.5=2, 4.2/599=2...(7) HA ILE 61 + H LEU 50 OK 19 83 - 23 - ~2137=8, 3.0/593=5, 1336/3.5=2, 4.2/599=2...(7) HB3 SER 83 - H LEU 250 lone 1 99 - 1 - HB3 SER 83 - H LEU 50 lone 1 99 - 1 - HA3 GLY 97 - H LEU 250 lone 1 74 - 1 - HA3 GLY 97 - H LEU 50 lone 1 74 - 1 - Peak 1577 from n15no.peaks (0.79, 8.12, 126.99 ppm; 4.96 A): 2 out of 2 assignments used, quality = 0.74: QD2 LEU 50 + H ASP 242 OK 50 96 - 52 - 1611/4.7=14, 2.1/1578=13, 321/4.5=11, 2386=10...(13) * QD2 LEU 50 + H ASP 42 OK 48 96 - 50 - 1611/4.3=15, 2.1/1578=12, 321/4.6=11, 2386=10...(12) Peak 1578 from n15no.peaks (0.93, 8.12, 126.99 ppm; 4.75 A): 4 out of 12 assignments used, quality = 0.78: QD1 LEU 50 + H ASP 242 OK 47 99 - 48 - 2.1/507=19, 2510/4.5=10, 2107/4.7=9, 279/6.3=5...(13) * QD1 LEU 50 + H ASP 42 OK 45 99 - 46 - 2.1/507=18, 2510/4.6=10, 2107/4.3=10, 279/6.7=4...(10) QD1 ILE 61 + H ASP 242 OK 12 99 - 13 - 2158/4.5=4, 1610/4.7=3, 279/6.3=2, 2161/5.9=2 QD1 ILE 61 + H ASP 42 OK 12 99 - 12 - 2158/4.6=4, 1610/4.3=3, 2161/5.9=2, 279/6.7=2 HG LEU 66 - H ASP 242 lone 8 99 - 8 - 1897/3.0=1, 125/4.5=1, 2648/6.3=1 HG LEU 66 - H ASP 42 lone 8 99 - 8 - 1897/3.0=1, 125/4.6=1, 1610/4.3=1 QG2 VAL 84 - H ASP 242 lone 4 82 - 5 - QG2 VAL 84 - H ASP 42 lone 4 82 - 5 - HB2 ARG 58 - H ASP 242 lone 2 60 - 3 - 1610/4.7=1 HB2 ARG 58 - H ASP 42 lone 2 60 - 3 - 1610/4.3=1 QD2 LEU 82 - H ASP 242 lone 1 65 - 2 - QD2 LEU 82 - H ASP 42 lone 1 65 - 2 - Peak 1579 from n15no.peaks (0.63, 7.50, 121.51 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 45 + H LEU 45 OK 89 96 - 93 - 4.6=79, 2.1/783=20, 3.1/779=15, ~379=11...(16) QD2 LEU 45 + H LEU 245 OK 86 96 - 89 - 2.1/783=19, 3.1/782=13, 3.1/779=13, 1994/4.0=12...(28) QD1 LEU 79 - H LEU 245 lone 8 99 - 7 - 1009/4.0=2, 1006/4.0=1, 2202/4.5=1 QD1 LEU 79 - H LEU 45 lone 7 99 - 7 - 1009/3.9=2, 1006/3.9=1, 2202/4.5=1 Peak 4 from c13no.peaks (2.34, 4.29, 63.79 ppm; 3.15 A): 4 out of 6 assignments used, quality = 0.61: * HB2 PRO 43 + HA PRO 43 OK 39 39 - 100 - 2.3=100 HB2 PRO 43 + HA PRO 243 OK 21 39 - 54 - 627=11, 2447/2.3=7, 1.8/2441=7, 2445/3.6=6...(18) HB2 PRO 37 + HA PRO 43 OK 10 31 - 33 - 630/3.6=7, 763/3.8=6, 2447/2.3=5, 398/3.6=4...(11) HB2 PRO 37 + HA PRO 243 OK 10 31 - 33 - 630/3.6=7, 763/3.8=6, 2447/2.3=5, 398/3.6=4...(10) HG3 GLU 85 - HA PRO 43 lone 1 32 - 3 - HG3 GLU 85 - HA PRO 243 lone 1 32 - 3 - Peak 5 from c13no.peaks (2.03, 4.29, 63.76 ppm; 3.21 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB3 PRO 43 - HA PRO 43 Peak 6 from c13no.peaks (4.40, 3.98, 63.76 ppm; 3.48 A): 1 out of 32 assignments used, quality = 0.98: * HA SER 83 + HB3 SER 83 OK 98 98 - 100 - 3.0=100 HA SER 83 - HB3 SER 283 OK 30 98 - 31 - 197=9, 2.9/665=7, 3.6/2223=6, 2220/4.4=4...(9) HA GLU 90 - HA ILE 261 poor 5 40 - 12 - 3.0/208=5, 6.0/66=3, 2634/3.2=2, 8.3/235=1 HA GLU 90 - HA ILE 61 poor 5 40 - 12 - 3.0/208=5, 6.0/66=3, 2634/3.2=2, 8.3/235=1 HA PRO 86 - HB3 SER 83 lone 4 98 - 5 - 9.0/2223=2 HA ASP 74 - HA ILE 261 lone 4 48 - 9 - 3.6/531=4, 2634/3.2=2 HA ASP 74 - HA ILE 61 lone 4 48 - 9 - 3.6/531=3, 2634/3.2=2 HA PRO 86 - HA ILE 261 lone 4 53 - 8 - 6.6/954=2, ~1567=2, 2634/3.2=2, 7.8/235=1 HA PRO 86 - HB3 SER 283 lone 4 98 - 4 - HA PRO 86 - HA ILE 61 lone 4 53 - 8 - 6.6/954=2, ~1567=2, 2634/3.2=1, 7.8/235=1 HA PRO 46 - HA ILE 261 lone 4 48 - 8 - 3.6/707=1, 2634/3.2=1 HA GLU 90 - HB3 SER 283 lone 4 82 - 4 - 3.0/208=2 HA PRO 46 - HA ILE 61 lone 4 48 - 7 - 3.6/707=1, 2634/3.2=1 HA GLU 90 - HB3 SER 83 lone 3 82 - 4 - 3.0/208=2 HA SER 83 - HA ILE 261 lone 3 53 - 6 - 197=1, 2634/3.2=1 HA SER 83 - HA ILE 61 lone 3 53 - 6 - 197=1, 2634/3.2=1 HA ASP 74 - HB3 SER 283 lone 2 93 - 2 - 3.6/531=1 HA ASP 74 - HB3 SER 83 lone 2 93 - 2 - 3.6/531=1 HA PRO 46 - HB3 SER 283 lone 1 93 - 1 - HA PRO 46 - HB3 SER 83 lone 1 93 - 1 - HB3 SER 100 - HB3 SER 283 lone 1 61 - 1 - HB3 SER 100 - HB3 SER 83 lone 1 61 - 1 - HA PRO 37 - HA ILE 261 lone 1 32 - 2 - HA ARG 71 - HB3 SER 83 lone 1 80 - 1 - HA ARG 71 - HB3 SER 283 lone 1 80 - 1 - HA PRO 37 - HA ILE 61 lone 1 32 - 2 - HA PRO 37 - HB3 SER 283 lone 0 69 - 0 - HA PRO 37 - HB3 SER 83 lone 0 69 - 0 - HA ARG 71 - HA ILE 61 lone 0 39 - 0 - HA ARG 71 - HA ILE 261 lone 0 39 - 0 - HB3 SER 100 - HA ILE 61 lone 0 28 - 0 - HB3 SER 100 - HA ILE 261 lone 0 28 - 0 - Peak 7 from c13no.peaks (3.99, 3.98, 63.85 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 83 + HB3 SER 83 OK 100 100 - 100 HA ILE 61 + HA ILE 61 OK 49 49 - 100 Peak 8 from c13no.peaks (1.99, 3.95, 63.79 ppm; 3.65 A): 2 out of 12 assignments used, quality = 0.81: * HB ILE 61 + HA ILE 61 OK 59 59 - 100 - 3.0=100 HB ILE 61 + HA ILE 261 OK 54 59 - 91 - 556=20, 2.1/191=15, 192/3.2=12, 454/3.0=10...(43) HB3 GLU 40 - HA ILE 261 poor 7 59 - 13 - ~1567=2, 192/3.2=1, 454/3.0=1, 1224/4.2=1...(7) HB3 GLU 40 - HA ILE 61 poor 7 59 - 12 - ~1567=2, 192/3.2=1, 454/3.0=1, 1224/4.1=1...(7) HG3 PRO 46 - HA ILE 261 poor 6 41 - 14 - 5.0/707=2, 6.3/2555=2, 6.3/2413=2 HG3 PRO 46 - HA ILE 61 poor 5 41 - 12 - 5.0/707=2, 6.3/2555=2, 6.3/2413=2 HB3 PRO 37 - HA ILE 261 lone 3 53 - 6 - 454/3.0=1 HB3 PRO 37 - HA ILE 61 lone 3 53 - 6 - 454/3.0=1 HB3 GLU 90 - HA ILE 261 lone 2 30 - 8 - 4.0/208=4, 7.4/66=1, ~2634=1 HB3 GLU 90 - HA ILE 61 lone 2 30 - 8 - 4.0/208=4, 7.4/66=1, ~2634=1 HG3 PRO 43 - HA ILE 61 lone 0 29 - 1 - HG3 PRO 43 - HA ILE 261 lone 0 29 - 1 - Peak 9 from c13no.peaks (1.03, 3.95, 63.79 ppm; 3.69 A): 4 out of 6 assignments used, quality = 0.87: * QG2 ILE 61 + HA ILE 61 OK 59 59 - 100 - 3.2=100 QG2 ILE 61 + HA ILE 261 OK 54 59 - 92 - 191=19, 2.1/556=15, 192/3.0=12, 1574/3.6=11...(44) HB2 LEU 66 + HA ILE 261 OK 16 54 - 31 - 453/3.0=4, 558/3.0=3, 878/3.6=3, 329/4.1=3...(14) HB2 LEU 66 + HA ILE 61 OK 16 54 - 30 - 453/3.0=4, 558/3.0=3, 878/3.6=3, 773/4.1=3...(13) QB ALA 95 - HA ILE 261 lone 1 51 - 2 - QB ALA 95 - HA ILE 61 lone 1 51 - 2 - Peak 10 from c13no.peaks (0.94, 3.95, 63.79 ppm; 4.28 A): 6 out of 12 assignments used, quality = 0.94: * QD1 ILE 61 + HA ILE 61 OK 60 60 - 100 - 4.2=100 QD1 ILE 61 + HA ILE 261 OK 57 60 - 95 - 325=20, 3.1/191=15, 2.1/1582=15, 196/3.2=14...(36) HG LEU 66 + HA ILE 261 OK 24 60 - 41 - 2640/6.2=6, 2641/5.4=5, 3.0/9=4, 462/3.0=4...(15) HG LEU 66 + HA ILE 61 OK 24 60 - 41 - 2640/6.0=7, 2641/5.4=5, 3.0/9=4, 462/3.0=4...(15) QD1 LEU 50 + HA ILE 261 OK 20 60 - 33 - 4.5/600=3, 462/3.0=3, ~2663=3, 3.1/1150=2...(14) QD1 LEU 50 + HA ILE 61 OK 20 60 - 33 - 4.5/600=3, 462/3.0=3, ~2663=3, 3.1/1150=2...(14) HB2 ARG 58 - HA ILE 261 poor 6 34 - 19 - 1.8/1150=3, 6.7/85=2, ~456=2, ~1156=2...(8) HB2 ARG 58 - HA ILE 61 poor 6 34 - 19 - 1.8/1150=3, ~456=2, ~1156=2, 6.7/85=2...(9) QG2 VAL 84 - HA ILE 261 lone 4 47 - 9 - ~1567=3, 104/3.0=1 QG2 VAL 84 - HA ILE 61 lone 4 47 - 9 - ~1567=3, 104/3.0=1 QD2 LEU 82 - HA ILE 61 lone 1 31 - 3 - QD2 LEU 82 - HA ILE 261 lone 1 31 - 3 - Peak 11 from c13no.peaks (3.85, 3.86, 63.90 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 17 from c13no.peaks (4.43, 1.23, 22.55 ppm; 4.66 A): 0 out of 10 assignments used, low quality = 0.27: HA ARG 71 - QG2 THR 68 OK 15 62 - 24 - ~2478=8, ~1887=5, 9.0/489=3, ~1886=3...(8) HA ARG 71 - QG2 THR 268 OK 15 62 - 24 - ~2478=9, ~1887=5, ~1886=3, ~640=2...(8) HA SER 72 - QG2 THR 268 lone 3 47 - 6 - ~627=2, ~1891=1 HA SER 72 - QG2 THR 68 lone 3 47 - 6 - ~627=2, ~1891=1 HA PRO 37 - QG2 THR 268 lone 2 67 - 4 - ~652=3 HA PRO 37 - QG2 THR 68 lone 2 67 - 4 - ~652=3 HA PHE 41 - QG2 THR 268 lone 2 57 - 3 - HA PHE 41 - QG2 THR 68 lone 2 57 - 3 - HB3 SER 100 - QG2 THR 68 lone 1 68 - 1 - HB3 SER 100 - QG2 THR 268 lone 1 68 - 1 - Peak 18 from c13no.peaks (4.38, 1.23, 22.57 ppm; 4.64 A): 0 out of 10 assignments used, low quality = 0.00: HA PRO 46 - QG2 THR 68 poor 8 65 - 13 - 3.6/2064=4, 3.6/2063=4, 4.8/377=1 HA PRO 46 - QG2 THR 268 poor 8 65 - 13 - 3.6/2064=5, 3.6/2063=4, 4.8/377=1 HA ASP 74 - QG2 THR 68 lone 1 65 - 2 - HA ASP 74 - QG2 THR 268 lone 1 65 - 2 - HA GLU 90 - QG2 THR 68 lone 1 70 - 1 - HA GLU 90 - QG2 THR 268 lone 1 70 - 1 - HA SER 83 - QG2 THR 68 lone 1 52 - 1 - HA SER 83 - QG2 THR 268 lone 1 52 - 1 - HA PRO 86 - QG2 THR 68 lone 1 55 - 1 - HA PRO 86 - QG2 THR 268 lone 1 55 - 1 - Peak 19 from c13no.peaks (3.79, 1.23, 22.41 ppm; 3.08 A): 4 out of 14 assignments used, quality = 0.92: * HA THR 68 + QG2 THR 68 OK 77 84 - 92 - 3.2=88, 3.0/850=10, 3.6/489=8, ~849=4...(8) HA THR 68 + QG2 THR 268 OK 35 84 - 42 - 857=11, 3.0/850=5, 3.6/489=5, 1890/2.1=5...(15) HA LYS 67 + QG2 THR 68 OK 32 94 - 34 - 6.2=13, 3.6/850=8, 4.8/857=6, 6.8/489=2...(6) HA LYS 67 + QG2 THR 268 OK 21 94 - 22 - 3.6/850=5, 1983/4.0=3, 4.8/857=3, 1987/4.2=2...(7) HA PHE 70 - QG2 THR 68 OK 18 92 - 19 - 8.0=6, 1514/4.2=4, 8.1/857=2, 5.3/17=2 HA PHE 70 - QG2 THR 268 OK 14 92 - 15 - 1514/4.2=4, 5.3/17=2, 6.4/489=2 HD2 PRO 46 - QG2 THR 268 OK 11 83 - 14 - 3.6/18=3, 2064=2, 1.8/2063=2, ~1888=1 HD2 PRO 46 - QG2 THR 68 OK 11 83 - 14 - 3.6/18=4, 2064=2, 1.8/2063=2, ~1888=1 HA SER 63 - QG2 THR 68 lone 9 87 - 10 - 1977/6.5=2, 2383/7.5=2, 2708/7.5=2 HA SER 63 - QG2 THR 268 lone 6 87 - 7 - 1977/6.7=2 HB3 SER 63 - QG2 THR 68 lone 2 88 - 3 - HB3 SER 63 - QG2 THR 268 lone 2 88 - 3 - HA3 GLY 99 - QG2 THR 68 lone 0 69 - 0 - HA3 GLY 99 - QG2 THR 268 lone 0 69 - 0 - Peak 21 from c13no.peaks (0.89, 0.90, 22.47 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 22 from c13no.peaks (0.92, 0.85, 22.44 ppm; 5.18 A): 0 out of 0 assignments used, low quality = 0.00: Peak 23 from c13no.peaks (0.79, 0.80, 22.45 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 24 from c13no.peaks (0.73, 0.63, 22.45 ppm; 3.88 A): 0 out of 0 assignments used, low quality = 0.00: Peak 29 from c13no.peaks (4.41, 4.71, 63.64 ppm; 2.76 A): 0 out of 0 assignments used, low quality = 0.00: Peak 30 from c13no.peaks (4.38, 4.71, 63.63 ppm; 2.90 A): 0 out of 0 assignments used, low quality = 0.00: Peak 34 from c13no.peaks (2.03, 4.44, 63.47 ppm; 3.11 A): 0 out of 0 assignments used, low quality = 0.00: Peak 37 from c13no.peaks (2.21, 4.39, 63.56 ppm; 2.97 A): 2 out of 6 assignments used, quality = 0.53: * HB3 PRO 46 + HA PRO 46 OK 47 47 - 100 - 2.3=100 HB3 PRO 46 + HA PRO 246 OK 11 47 - 23 - 3.0/2057=4, 2548/3.6=4, 1.8/39=3, 3.9/702=3...(10) HB3 PRO 86 - HA PRO 246 lone 6 70 - 8 - 2.3/38=5, 3.9/251=2 HB3 PRO 86 - HA PRO 46 lone 6 70 - 8 - 2.3/38=5, 3.9/251=2 HB3 GLN 81 - HA PRO 246 lone 0 42 - 1 - HB3 GLN 81 - HA PRO 46 lone 0 42 - 1 - Peak 38 from c13no.peaks (1.82, 4.40, 63.62 ppm; 3.56 A): 0 out of 6 assignments used, low quality = 0.00: HG2 PRO 86 - HA PRO 246 lone 6 87 - 7 - 2.3/37=3, 654/2.3=2, 5.0/251=2 HG3 ARG 71 - HA PRO 246 poor 6 49 - 13 - 3.0/678=8, 1.8/1601=1 HG3 ARG 71 - HA PRO 46 poor 6 49 - 13 - 3.0/678=8, 1.8/1601=1 HG2 PRO 86 - HA PRO 46 lone 6 87 - 7 - 2.3/37=3, 654/2.3=2, 5.0/251=2 HB3 LEU 82 - HA PRO 246 lone 1 51 - 1 - HB3 LEU 82 - HA PRO 46 lone 1 51 - 1 - Reference assignment not found: HG2 PRO 86 - HA PRO 86 Peak 39 from c13no.peaks (1.62, 4.41, 63.50 ppm; 3.67 A): 2 out of 24 assignments used, quality = 0.60: HB2 PRO 46 + HA PRO 46 OK 50 50 - 100 - 2.3=100 HB2 PRO 46 + HA PRO 246 OK 19 50 - 38 - 3.0/2057=5, 956/3.6=5, 1.8/37=5, 2549/3.6=5...(12) HG2 LYS 67 - HA PRO 46 lone 3 46 - 6 - 7.4/18=2, 2.9/2685=1 HD2 LYS 76 - HA PRO 246 lone 3 50 - 6 - 6.3/833=1, 3.0/2678=1, 1.8/2685=1 HG2 LYS 67 - HA PRO 246 lone 3 46 - 6 - 7.4/18=2, 2.9/2685=1 HD2 LYS 76 - HA PRO 46 lone 3 50 - 6 - 6.3/833=1, 3.0/2678=1, 1.8/2685=1 HB2 ARG 52 - HA PRO 237 lone 2 32 - 5 - 2655/5.3=5 HB2 ARG 52 - HA PRO 37 lone 2 32 - 5 - 2655/5.3=4 HB3 LEU 79 - HA PRO 246 lone 1 38 - 3 - HB3 LEU 79 - HA PRO 46 lone 1 38 - 3 - HB2 LEU 82 - HA PRO 237 lone 1 20 - 5 - 1675/6.0=4 HB2 ARG 52 - HA PRO 246 lone 1 42 - 2 - HB2 ARG 52 - HA PRO 46 lone 1 42 - 2 - HB3 LEU 79 - HA PRO 237 lone 1 28 - 3 - HB3 LEU 79 - HA PRO 37 lone 1 28 - 3 - HB2 LEU 82 - HA PRO 246 lone 1 27 - 3 - HB2 LEU 82 - HA PRO 46 lone 1 27 - 3 - HB2 LEU 82 - HA PRO 37 lone 1 20 - 4 - 1675/6.0=2 HB2 PRO 46 - HA PRO 237 lone 1 38 - 2 - ~652=1 HB2 PRO 46 - HA PRO 37 lone 1 38 - 2 - ~652=1 HD2 LYS 76 - HA PRO 237 lone 0 37 - 1 - HD2 LYS 76 - HA PRO 37 lone 0 37 - 1 - HG2 LYS 67 - HA PRO 37 lone 0 35 - 1 - HG2 LYS 67 - HA PRO 237 lone 0 35 - 1 - Peak 40 from c13no.peaks (4.42, 4.32, 63.23 ppm; 2.70 A): 0 out of 0 assignments used, low quality = 0.00: Peak 41 from c13no.peaks (4.43, 4.26, 63.48 ppm; 2.79 A): 0 out of 0 assignments used, low quality = 0.00: Peak 43 from c13no.peaks (4.19, 4.20, 63.49 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 44 from c13no.peaks (1.19, 4.20, 63.51 ppm; 3.99 A): 0 out of 0 assignments used, low quality = 0.00: Peak 48 from c13no.peaks (4.43, 4.43, 63.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: * HA PRO 37 + HA PRO 37 OK 71 71 - 100 Peak 50 from c13no.peaks (4.30, 1.25, 22.03 ppm; 4.17 A): 0 out of 0 assignments used, low quality = 0.00: Peak 51 from c13no.peaks (4.26, 1.23, 22.05 ppm; 3.32 A): 0 out of 12 assignments used, low quality = 0.26: HA HIS 69 - QG2 THR 68 OK 16 38 - 43 - 5.7=20, 2.9/489=10, 5.4/857=6, ~2170=4...(9) HA HIS 69 - QG2 THR 268 OK 11 38 - 30 - 2.9/489=6, 484/4.2=6, ~486=3, 5.4/857=3...(13) HA PRO 43 - QG2 THR 268 lone 1 48 - 3 - HA PRO 43 - QG2 THR 68 lone 1 48 - 3 - HA VAL 84 - QG2 THR 268 lone 0 29 - 1 - HA VAL 84 - QG2 THR 68 lone 0 29 - 1 - HA VAL 102 - QG2 THR 68 lone 0 33 - 1 - HA GLU 40 - QG2 THR 68 lone 0 23 - 1 - HA LEU 82 - QG2 THR 68 lone 0 28 - 1 - HA VAL 102 - QG2 THR 268 lone 0 33 - 1 - HA LEU 82 - QG2 THR 268 lone 0 28 - 1 - HA GLU 40 - QG2 THR 268 lone 0 23 - 1 - Peak 52 from c13no.peaks (4.19, 1.20, 22.27 ppm; 4.16 A): 0 out of 12 assignments used, low quality = 0.00: HA3 GLY 47 - QG2 THR 268 lone 5 77 - 6 - ~703=2, 2073/4.0=1, 7.2/2064=1 HA3 GLY 47 - QG2 THR 68 lone 5 77 - 6 - ~703=2, 2073/4.0=1, 7.2/2064=1 HA ARG 94 - QG2 THR 68 lone 2 46 - 4 - 2422/6.5=1 HA ARG 94 - QG2 THR 268 lone 2 46 - 3 - 2422/6.7=1 HA CYS 56 - QG2 THR 268 lone 1 74 - 1 - HA CYS 56 - QG2 THR 68 lone 1 74 - 1 - HB3 SER 72 - QG2 THR 268 lone 1 40 - 2 - ~1891=2 HB3 SER 72 - QG2 THR 68 lone 1 40 - 2 - ~1891=1 HA GLU 93 - QG2 THR 268 lone 0 52 - 1 - HA GLU 93 - QG2 THR 68 lone 0 52 - 1 - HA ALA 92 - QG2 THR 68 lone 0 73 - 1 - HA ALA 92 - QG2 THR 268 lone 0 73 - 1 - Peak 54 from c13no.peaks (1.16, 1.08, 63.88 ppm; 3.66 A): 0 out of 0 assignments used, low quality = 0.00: Peak 57 from c13no.peaks (4.45, -1.00, 63.40 ppm; 4.77 A): 0 out of 0 assignments used, low quality = 0.00: Peak 58 from c13no.peaks (3.86, 4.44, 63.29 ppm; 4.64 A): 0 out of 0 assignments used, low quality = 0.00: Peak 59 from c13no.peaks (3.66, 4.43, 63.36 ppm; 3.88 A): 0 out of 0 assignments used, low quality = 0.00: Peak 60 from c13no.peaks (2.31, 4.43, 63.38 ppm; 2.80 A): 0 out of 0 assignments used, low quality = 0.00: Peak 61 from c13no.peaks (1.91, 4.43, 63.36 ppm; 3.07 A): 0 out of 0 assignments used, low quality = 0.00: Peak 68 from c13no.peaks (1.32, 1.34, 21.81 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 73 from c13no.peaks (1.23, 1.23, 21.89 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 74 from c13no.peaks (3.83, 1.19, 21.85 ppm; 3.10 A): 0 out of 0 assignments used, low quality = 0.00: Peak 78 from c13no.peaks (2.39, 4.68, 63.02 ppm; 3.83 A): 0 out of 0 assignments used, low quality = 0.00: Peak 79 from c13no.peaks (2.12, 4.69, 62.98 ppm; 4.39 A): 0 out of 0 assignments used, low quality = 0.00: Peak 80 from c13no.peaks (2.05, 4.69, 62.99 ppm; 3.84 A): 0 out of 0 assignments used, low quality = 0.00: Peak 81 from c13no.peaks (1.95, 4.68, 63.01 ppm; 3.78 A): 0 out of 0 assignments used, low quality = 0.00: Peak 82 from c13no.peaks (1.84, 4.68, 62.97 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 83 from c13no.peaks (4.29, 4.26, 63.01 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 84 from c13no.peaks (1.29, 4.27, 62.91 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 85 from c13no.peaks (3.80, 3.92, 62.99 ppm; 2.81 A): 4 out of 16 assignments used, quality = 0.82: HA SER 63 + HB2 SER 63 OK 53 65 - 82 - 3.0=80, 3.6/249=5 * HB3 SER 63 + HB2 SER 63 OK 45 45 - 100 - 1.8=100 HA SER 63 + HB2 SER 263 OK 18 65 - 28 - 147=7, 3.0/1971=4, 3.0/683=4, 3.6/249=3...(12) HB3 SER 63 + HB2 SER 263 OK 13 45 - 29 - 1971=9, 3.0/147=5, ~1971=3, 4.1/683=3...(10) HA PHE 70 - HB2 SER 263 lone 3 65 - 5 - 3.0/249=1 HA PHE 70 - HB2 SER 63 lone 3 65 - 5 - 3.0/249=1 HA LYS 67 - HB2 SER 263 lone 3 58 - 4 - ~1977=2 HA LYS 67 - HB2 SER 63 lone 2 58 - 4 - ~1977=2 HA THR 68 - HB2 SER 63 lone 1 64 - 2 - HA THR 68 - HB2 SER 263 lone 1 64 - 2 - HA3 GLY 48 - HB2 SER 263 lone 0 39 - 1 - HA3 GLY 48 - HB2 SER 63 lone 0 39 - 1 - HA3 GLY 99 - HB2 SER 263 lone 0 58 - 0 - HA3 GLY 99 - HB2 SER 63 lone 0 58 - 0 - HD2 PRO 46 - HB2 SER 263 lone 0 39 - 0 - HD2 PRO 46 - HB2 SER 63 lone 0 39 - 0 - Peak 86 from c13no.peaks (3.80, 3.81, 63.02 ppm; diagonal): 0 out of 1 assignment used, low quality = 0.31: ! HB3 SER 63 - HB3 SER 63 OK 31 31 - 100 Peak 92 from c13no.peaks (4.43, 1.00, 21.44 ppm; 3.51 A): 0 out of 0 assignments used, low quality = 0.00: Peak 93 from c13no.peaks (4.18, 0.96, 21.39 ppm; 3.78 A): 0 out of 10 assignments used, low quality = 0.00: HA3 GLY 47 - QG2 VAL 84 lone 3 54 - 6 - ~708=5 HA ALA 92 - QG2 VAL 284 lone 3 47 - 6 - 2.9/968=2, ~969=2, 6.5/943=2 HA3 GLY 47 - QG2 VAL 284 lone 3 54 - 6 - ~708=5 HA ALA 92 - QG2 VAL 84 lone 3 47 - 6 - 2.9/968=2, ~969=2, 6.5/943=2 HA GLU 93 - QG2 VAL 284 lone 2 48 - 4 - 6.9/968=1 HA GLU 93 - QG2 VAL 84 lone 2 48 - 4 - 6.9/968=1 HA CYS 56 - QG2 VAL 84 lone 1 48 - 2 - HA CYS 56 - QG2 VAL 284 lone 1 48 - 2 - HA LEU 50 - QG2 VAL 284 lone 0 27 - 1 - HA LEU 50 - QG2 VAL 84 lone 0 27 - 1 - Peak 98 from c13no.peaks (4.42, 4.42, 62.46 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 99 from c13no.peaks (2.03, 4.42, 62.46 ppm; 4.22 A): 0 out of 0 assignments used, low quality = 0.00: Peak 100 from c13no.peaks (4.18, 4.19, 62.42 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 101 from c13no.peaks (2.10, 4.19, 62.42 ppm; 4.13 A): 0 out of 0 assignments used, low quality = 0.00: Peak 104 from c13no.peaks (2.01, 0.94, 21.21 ppm; 5.18 A): 4 out of 22 assignments used, quality = 0.69: HB2 GLU 85 + QG2 VAL 84 OK 51 72 - 70 - 6.3=54, 4.0/906=21, 7.2/555=10, 2337/6.4=2 HB2 GLU 85 + QG2 VAL 284 OK 22 72 - 31 - 4.0/906=11, 2192/4.2=7, 2332/5.7=6, 7.2/555=5...(6) HB ILE 61 + QG2 VAL 284 OK 11 72 - 15 - ~1567=5, ~2161=3 HB ILE 61 + QG2 VAL 84 OK 11 72 - 14 - ~1567=5, ~2161=3 HB3 GLU 91 - QG2 VAL 284 poor 9 59 - 15 - 3.8/943=8, 4.6/968=2, 6.1/93=1 HB3 GLU 91 - QG2 VAL 84 poor 8 59 - 15 - 3.8/943=8, 4.6/968=2, 6.1/93=1 HB3 GLU 90 - QG2 VAL 284 lone 7 75 - 10 - 4.5/943=7 HB3 GLU 90 - QG2 VAL 84 lone 7 75 - 10 - 4.5/943=7 HG3 PRO 46 - QG2 VAL 284 lone 5 74 - 7 - 257/8.8=2, 6.3/93=1, 904/4.2=1 HG3 PRO 46 - QG2 VAL 84 lone 5 74 - 7 - 257/8.6=2, 6.3/93=1, 904/4.1=1 HB3 GLU 40 - QG2 VAL 84 lone 4 75 - 6 - HB3 GLU 40 - QG2 VAL 284 lone 4 75 - 5 - HG3 PRO 43 - QG2 VAL 284 lone 4 74 - 5 - 904/4.2=1 HG3 PRO 43 - QG2 VAL 84 lone 4 74 - 5 - 904/4.1=1 HB3 PRO 43 - QG2 VAL 84 lone 4 67 - 5 - 904/4.1=1 HB3 PRO 43 - QG2 VAL 284 lone 4 67 - 5 - 904/4.2=1 HG3 ARG 78 - QG2 VAL 84 lone 3 63 - 4 - 337/5.6=1 HG3 ARG 78 - QG2 VAL 284 lone 3 63 - 4 - 337/5.7=1 HG2 PRO 37 - QG2 VAL 84 lone 2 69 - 3 - HG2 PRO 37 - QG2 VAL 284 lone 2 69 - 3 - HB3 PRO 37 - QG2 VAL 284 lone 1 54 - 2 - HB3 PRO 37 - QG2 VAL 84 lone 1 54 - 2 - Peak 106 from c13no.peaks (1.25, 4.33, 62.24 ppm; 4.19 A): 0 out of 0 assignments used, low quality = 0.00: Peak 107 from c13no.peaks (4.24, 4.30, 62.28 ppm; 2.98 A): 0 out of 0 assignments used, low quality = 0.00: Peak 109 from c13no.peaks (0.95, 4.20, 62.37 ppm; 3.60 A): 0 out of 0 assignments used, low quality = 0.00: Peak 112 from c13no.peaks (4.18, 0.96, 20.97 ppm; 3.85 A): 0 out of 10 assignments used, low quality = 0.00: HA3 GLY 47 - QG2 VAL 84 poor 9 83 - 11 - 6.3/2490=5, ~708=5 HA3 GLY 47 - QG2 VAL 284 poor 9 83 - 11 - 6.3/2490=5, ~708=5 HA ALA 92 - QG2 VAL 284 lone 6 73 - 9 - 2.9/968=3, ~969=2, 3.6/2492=2, 6.5/943=2 HA GLU 93 - QG2 VAL 284 lone 6 79 - 8 - 3.0/2492=2, 6.9/968=1 HA ALA 92 - QG2 VAL 84 lone 6 73 - 8 - 2.9/968=3, ~969=2, 3.6/2492=2, 6.5/943=2 HA GLU 93 - QG2 VAL 84 lone 6 79 - 8 - 3.0/2492=2, 6.9/968=1 HA CYS 56 - QG2 VAL 84 lone 2 75 - 2 - HA CYS 56 - QG2 VAL 284 lone 2 75 - 2 - HA LEU 50 - QG2 VAL 284 lone 1 49 - 1 - HA LEU 50 - QG2 VAL 84 lone 1 49 - 1 - Peak 113 from c13no.peaks (4.28, 0.89, 20.90 ppm; 3.43 A): 1 out of 12 assignments used, quality = 0.99: * HA VAL 102 + QG1 VAL 102 OK 99 99 - 100 - 3.2=100 HA VAL 102 - QG1 VAL 302 OK 38 99 - 39 - 607/2.1=6, 200=6, 2.9/2495=5, 200/2.1=4...(15) HA LEU 82 - QG1 VAL 302 lone 7 98 - 7 - 607/2.1=1 HA LEU 82 - QG1 VAL 102 lone 7 98 - 7 - 607/2.1=1 HA GLU 40 - QG1 VAL 302 lone 5 94 - 5 - HA GLU 40 - QG1 VAL 102 lone 5 94 - 5 - HA ALA 39 - QG1 VAL 302 lone 3 73 - 4 - HA ALA 39 - QG1 VAL 102 lone 3 73 - 3 - HA PRO 43 - QG1 VAL 302 lone 1 94 - 1 - HA PRO 43 - QG1 VAL 102 lone 1 94 - 1 - HA ALA 96 - QG1 VAL 302 lone 0 65 - 1 - HA ALA 96 - QG1 VAL 102 lone 0 65 - 1 - Peak 114 from c13no.peaks (1.89, 0.88, 20.90 ppm; 3.90 A): 1 out of 30 assignments used, quality = 1.00: * HB VAL 102 + QG1 VAL 102 OK 100 100 - 100 - 2.1=100 HB VAL 102 - QG1 VAL 302 OK 40 100 - 41 - 3.0/113=7, 607/3.2=7, 606=5, 2497/4.0=5...(12) HB2 ARG 78 - QG1 VAL 302 OK 15 100 - 15 - 3.7/1735=3, 3.7/1733=3, 3.0/1734=3, 4.6/2495=2 HB2 ARG 78 - QG1 VAL 102 OK 15 100 - 15 - 3.7/1735=3, 3.7/1733=3, 3.0/1734=3, 4.6/2495=1 HB2 GLU 40 - QG1 VAL 302 lone 6 99 - 6 - HB2 GLU 40 - QG1 VAL 102 lone 6 99 - 6 - HB3 LYS 77 - QG1 VAL 302 lone 4 90 - 5 - HB3 LYS 77 - QG1 VAL 102 lone 4 90 - 5 - HB2 LYS 80 - QG1 VAL 302 lone 3 75 - 4 - HB3 LYS 80 - QG1 VAL 302 lone 3 75 - 4 - HB2 LYS 80 - QG1 VAL 102 lone 3 75 - 4 - HB3 LYS 80 - QG1 VAL 102 lone 3 75 - 4 - HB3 LEU 66 - QG1 VAL 102 lone 2 67 - 3 - 4.1/1518=1 HB3 LEU 66 - QG1 VAL 302 lone 2 67 - 3 - 4.1/1518=1 HB3 LYS 67 - QG1 VAL 302 lone 2 100 - 2 - HB3 LYS 67 - QG1 VAL 102 lone 2 100 - 2 - HB3 GLU 85 - QG1 VAL 302 lone 2 96 - 2 - HB3 GLU 85 - QG1 VAL 102 lone 1 96 - 2 - HG3 PRO 37 - QG1 VAL 302 lone 1 75 - 2 - HG3 PRO 37 - QG1 VAL 102 lone 1 75 - 2 - HB3 HIS 75 - QG1 VAL 302 lone 1 100 - 1 - HB3 HIS 75 - QG1 VAL 102 lone 1 100 - 1 - HB3 LYS 76 - QG1 VAL 302 lone 1 98 - 1 - HB3 LYS 76 - QG1 VAL 102 lone 1 98 - 1 - HB3 LYS 73 - QG1 VAL 302 lone 1 84 - 1 - HB3 LYS 73 - QG1 VAL 102 lone 1 84 - 1 - HB3 ARG 94 - QG1 VAL 302 lone 1 70 - 1 - HB3 ARG 94 - QG1 VAL 102 lone 1 70 - 1 - HB3 ARG 71 - QG1 VAL 302 lone 1 62 - 1 - HB3 ARG 71 - QG1 VAL 102 lone 1 62 - 1 - Peak 115 from c13no.peaks (0.88, 0.88, 20.90 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QG1 VAL 102 + QG1 VAL 102 OK 98 98 - 100 Peak 117 from c13no.peaks (4.43, 4.45, 61.86 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 118 from c13no.peaks (4.38, 4.44, 61.93 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 119 from c13no.peaks (1.27, 4.41, 61.93 ppm; 4.63 A): 0 out of 0 assignments used, low quality = 0.00: Peak 120 from c13no.peaks (1.23, 4.42, 61.89 ppm; 4.84 A): 0 out of 0 assignments used, low quality = 0.00: Peak 121 from c13no.peaks (4.29, 4.38, 62.08 ppm; 2.95 A): 0 out of 0 assignments used, low quality = 0.00: Peak 122 from c13no.peaks (2.16, 4.26, 62.10 ppm; 3.53 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB VAL 84 - HA VAL 84 Peak 124 from c13no.peaks (1.82, 4.06, 61.98 ppm; 3.63 A): 0 out of 0 assignments used, low quality = 0.00: Peak 125 from c13no.peaks (1.39, 4.06, 61.97 ppm; 4.23 A): 0 out of 0 assignments used, low quality = 0.00: Peak 126 from c13no.peaks (1.16, 4.06, 61.99 ppm; 3.94 A): 0 out of 0 assignments used, low quality = 0.00: Peak 127 from c13no.peaks (0.80, 4.06, 61.98 ppm; 3.29 A): 0 out of 0 assignments used, low quality = 0.00: Peak 132 from c13no.peaks (4.43, 0.96, 20.55 ppm; 3.48 A): 0 out of 0 assignments used, low quality = 0.00: Peak 133 from c13no.peaks (2.10, 0.96, 20.66 ppm; 3.79 A): 0 out of 0 assignments used, low quality = 0.00: Peak 134 from c13no.peaks (0.95, 0.96, 20.62 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 142 from c13no.peaks (3.63, 4.51, 61.35 ppm; 4.06 A): 0 out of 0 assignments used, low quality = 0.00: Peak 143 from c13no.peaks (2.39, 4.51, 61.36 ppm; 3.55 A): 0 out of 0 assignments used, low quality = 0.00: Peak 144 from c13no.peaks (1.91, 4.51, 61.36 ppm; 4.25 A): 0 out of 0 assignments used, low quality = 0.00: Peak 145 from c13no.peaks (2.03, 4.51, 61.34 ppm; 4.44 A): 0 out of 0 assignments used, low quality = 0.00: Peak 146 from c13no.peaks (1.23, 1.22, 19.74 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 147 from c13no.peaks (3.92, 3.81, 61.03 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 63 + HA SER 63 OK 100 100 - 100 - 3.0=100 HB2 SER 63 - HA SER 263 OK 37 100 - 38 - 85=6, 683/3.0=6, 1971/3.0=6, 249/3.6=4...(13) HA ALA 57 - HA SER 263 lone 4 86 - 5 - 3.6/1975=2 HA ALA 57 - HA SER 63 lone 4 86 - 5 - 3.6/1975=2 Peak 148 from c13no.peaks (3.81, 3.81, 60.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HA SER 63 + HA SER 63 OK 96 96 - 100 Peak 152 from c13no.peaks (4.29, 1.44, 19.48 ppm; 2.94 A): 3 out of 24 assignments used, quality = 0.94: * HA ALA 39 + QB ALA 39 OK 87 87 - 100 - 2.1=100 HA GLU 40 + QB ALA 39 OK 40 91 - 44 - 5.0=21, 3.0/1562=9, ~2315=6, 3.6/938=4...(9) HA ALA 39 + QB ALA 239 OK 26 87 - 31 - 2314=7, 3.0/35=4, 2316/2.9=3, 2315/3.6=3...(14) HA GLU 40 - QB ALA 239 OK 20 91 - 22 - 3.0/1562=4, 280=3, 3.6/938=2, 33/2.9=2...(10) HA ALA 96 - QB ALA 239 OK 12 84 - 14 - 370=10, 3.0/123=1 HA ALA 96 - QB ALA 39 OK 11 84 - 13 - 370=9, 3.0/123=1 HA LEU 82 - QB ALA 39 lone 8 89 - 8 - ~1676=2, ~1677=1, 3.0/1561=1 HA LEU 82 - QB ALA 239 lone 8 89 - 8 - ~1676=2, ~1677=1, 3.0/1561=1 HA ALA 96 - QB ALA 255 lone 5 71 - 7 - 370=5 HA ALA 96 - QB ALA 55 lone 5 71 - 7 - 370=5 HA PRO 43 - QB ALA 39 lone 4 52 - 9 - 3.6/2303=4 HA PRO 43 - QB ALA 239 lone 4 52 - 8 - 3.6/2303=4 HA VAL 102 - QB ALA 39 lone 3 86 - 3 - HA VAL 102 - QB ALA 239 lone 3 86 - 3 - HA ALA 39 - QB ALA 255 lone 3 75 - 3 - HA ALA 39 - QB ALA 55 lone 3 75 - 3 - HA GLU 40 - QB ALA 255 lone 1 79 - 2 - HA GLU 40 - QB ALA 55 lone 1 79 - 2 - HA LEU 82 - QB ALA 55 lone 1 77 - 1 - HA LEU 82 - QB ALA 255 lone 1 77 - 1 - HA VAL 102 - QB ALA 255 lone 0 74 - 1 - HA VAL 102 - QB ALA 55 lone 0 74 - 1 - HA PRO 43 - QB ALA 55 lone 0 43 - 0 - HA PRO 43 - QB ALA 255 lone 0 43 - 0 - Peak 155 from c13no.peaks (4.36, 1.41, 19.55 ppm; 2.92 A): 0 out of 8 assignments used, low quality = 0.00: HA ASN 65 - QB ALA 39 lone 3 81 - 4 - ~418=2 HA ASN 65 - QB ALA 239 lone 3 81 - 3 - ~418=2 HA ASN 65 - QB ALA 255 lone 2 38 - 4 - 905/5.7=3 HA ASN 65 - QB ALA 55 lone 2 38 - 4 - 905/5.7=3 HA GLU 90 - QB ALA 39 lone 1 54 - 1 - HA GLU 90 - QB ALA 239 lone 1 54 - 1 - HA GLU 90 - QB ALA 255 lone 0 23 - 0 - HA GLU 90 - QB ALA 55 lone 0 23 - 0 - Peak 160 from c13no.peaks (3.24, 4.22, 60.71 ppm; 3.79 A): 2 out of 4 assignments used, quality = 0.82: * HB3 CYS 56 + HA CYS 56 OK 66 66 - 100 - 3.0=100 HB3 CYS 56 + HA CYS 256 OK 48 66 - 73 - 675=18, 1.8/161=15, 2011/2.9=11, 2015/3.0=11...(16) HD3 ARG 71 - HA CYS 256 lone 3 68 - 4 - 474/3.6=1 HD3 ARG 71 - HA CYS 56 lone 2 68 - 3 - 474/3.6=1 Peak 161 from c13no.peaks (2.65, 4.22, 60.70 ppm; 3.88 A): 2 out of 4 assignments used, quality = 0.78: * HB2 CYS 56 + HA CYS 56 OK 59 59 - 100 - 3.0=100 HB2 CYS 56 + HA CYS 256 OK 45 59 - 77 - 677=18, 1.8/160=15, 2015/3.0=12, 447/2.9=11...(19) HG3 MET 98 - HA CYS 256 lone 4 66 - 6 - 473/3.6=1 HG3 MET 98 - HA CYS 56 lone 3 66 - 4 - 473/3.6=1 Peak 162 from c13no.peaks (1.46, 3.78, 60.49 ppm; 3.55 A): 2 out of 20 assignments used, quality = 0.87: * HG3 LYS 67 + HA LYS 67 OK 73 89 - 83 - 4.1=64, 1.8/1235=14, 1928/3.0=9, ~565=7...(13) HG3 LYS 67 + HA LYS 267 OK 50 89 - 57 - 1.8/1235=9, 830=9, 1928/3.0=8, ~565=7...(17) HG2 LYS 80 - HA LYS 267 lone 8 93 - 9 - 4.8/1985=1 HG2 LYS 80 - HA LYS 67 lone 8 93 - 8 - 4.8/1985=1 HG3 LYS 80 - HA LYS 267 lone 8 89 - 9 - 4.8/1985=1 HG3 LYS 80 - HA LYS 67 lone 7 89 - 8 - 4.8/1985=1 QB ALA 96 - HA LYS 267 lone 5 89 - 6 - ~576=2 HD2 LYS 80 - HA LYS 267 lone 5 81 - 6 - QB ALA 96 - HA LYS 67 lone 5 89 - 5 - ~576=2 HD2 LYS 80 - HA LYS 67 lone 5 81 - 6 - HB2 LEU 79 - HA LYS 267 lone 5 85 - 5 - HB2 LEU 79 - HA LYS 67 lone 4 85 - 5 - HG12 ILE 61 - HA LYS 267 lone 4 57 - 6 - ~1540=1, 773/5.8=1 HG12 ILE 61 - HA LYS 67 lone 4 57 - 6 - ~1540=1 QB ALA 92 - HA LYS 267 lone 1 94 - 1 - QB ALA 92 - HA LYS 67 lone 1 94 - 1 - HB3 ARG 52 - HA LYS 267 lone 1 65 - 2 - HG2 ARG 78 - HA LYS 267 lone 1 55 - 2 - HB3 ARG 52 - HA LYS 67 lone 1 65 - 2 - HG2 ARG 78 - HA LYS 67 lone 1 55 - 2 - Peak 164 from c13no.peaks (1.46, 1.46, 19.15 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * QB ALA 92 + QB ALA 92 OK 100 100 - 100 QB ALA 96 + QB ALA 96 OK 76 76 - 100 QB ALA 55 - QB ALA 55 OK 31 31 - 100 Peak 166 from c13no.peaks (0.88, 0.88, 19.21 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QG2 VAL 102 + QG2 VAL 102 OK 99 99 - 100 Peak 169 from c13no.peaks (1.68, 3.71, 60.31 ppm; 3.68 A): 4 out of 14 assignments used, quality = 0.97: * HG3 LYS 76 + HA LYS 76 OK 71 79 - 90 - 4.1=70, 1.8/170=19, 3.0/2683=12, 1922/3.0=11...(21) HD3 LYS 76 + HA LYS 76 OK 58 76 - 77 - 5.0=40, 3.0/827=14, 1.8/2683=14, ~2680=8...(18) HG3 LYS 76 + HA LYS 276 OK 56 79 - 71 - 1.8/170=15, 823=14, 1922/3.0=10, 3.0/2683=10...(20) HD3 LYS 76 + HA LYS 276 OK 49 76 - 64 - 1.8/2683=12, 3.0/827=12, 3.0/823=10, ~2680=7...(19) HG3 LYS 73 - HA LYS 276 poor 8 69 - 12 - 2.9/2575=2, 608/3.0=2, 828/3.6=2, 2700/3.0=1 HG3 LYS 73 - HA LYS 76 poor 7 69 - 11 - 608/3.0=2, 2.9/2575=2, 828/3.6=1, 528/5.8=1...(6) HD3 LYS 80 - HA LYS 276 lone 4 47 - 8 - 8.6/589=2, 3.8/2575=1, 3.8/2575=1 HD3 LYS 80 - HA LYS 76 lone 3 47 - 7 - 8.6/589=2 HG2 ARG 71 - HA LYS 276 lone 3 75 - 4 - HG2 ARG 71 - HA LYS 76 lone 2 75 - 3 - HD3 LYS 67 - HA LYS 276 lone 2 66 - 3 - HD3 LYS 67 - HA LYS 76 lone 2 66 - 3 - HB2 LEU 54 - HA LYS 276 lone 1 72 - 2 - HB2 LEU 54 - HA LYS 76 lone 1 72 - 2 - Peak 170 from c13no.peaks (1.50, 3.71, 60.29 ppm; 3.70 A): 2 out of 8 assignments used, quality = 0.85: * HG2 LYS 76 + HA LYS 76 OK 67 75 - 89 - 4.1=72, 1925/3.0=12, 3.0/2683=12, 1.8/169=10...(18) HG2 LYS 76 + HA LYS 276 OK 54 75 - 71 - 827=19, 1.8/823=13, 1925/3.0=11, 3.0/2683=10...(19) HD2 LYS 80 - HA LYS 276 lone 3 40 - 8 - 8.6/589=2, 3.8/2575=1, 3.8/2575=1 HD2 LYS 80 - HA LYS 76 lone 3 40 - 7 - 8.6/589=2, 3.8/2575=1, 3.8/2575=1 HG12 ILE 61 - HA LYS 276 lone 1 61 - 2 - HG12 ILE 61 - HA LYS 76 lone 1 61 - 2 - HG2 ARG 58 - HA LYS 276 lone 0 59 - 1 - HG2 ARG 58 - HA LYS 76 lone 0 59 - 1 - Peak 171 from c13no.peaks (3.71, 3.71, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.49: * HA LYS 76 + HA LYS 76 OK 49 49 - 100 Peak 172 from c13no.peaks (4.18, 1.46, 19.05 ppm; 2.85 A): 2 out of 30 assignments used, quality = 0.90: * HA ALA 92 + QB ALA 92 OK 84 84 - 100 - 2.1=100 HA GLU 93 + QB ALA 92 OK 34 86 - 40 - 4.9=19, 3.0/297=13, 50/2.9=4, 3.6/178=3...(9) HA CYS 56 - QB ALA 55 poor 8 34 - 24 - 5.0=19, ~797=3, ~444=3 HA GLU 93 - QB ALA 292 lone 6 86 - 7 - 3.0/297=1, 294/3.6=1 HA CYS 56 - QB ALA 255 lone 3 34 - 10 - 446/3.6=4, ~797=3, ~444=3 HA ALA 92 - QB ALA 292 lone 3 84 - 4 - 3.6/297=1 HA GLU 93 - QB ALA 96 lone 3 74 - 4 - 3.6/178=1 HA ALA 92 - QB ALA 96 lone 2 73 - 3 - HA ALA 92 - QB ALA 296 lone 1 73 - 1 - HA LEU 50 - QB ALA 255 lone 1 19 - 5 - HA LEU 50 - QB ALA 55 lone 1 19 - 5 - HA GLU 93 - QB ALA 296 lone 1 74 - 1 - HA3 GLY 47 - QB ALA 92 lone 1 93 - 1 - HA3 GLY 47 - QB ALA 292 lone 1 93 - 1 - HA GLU 93 - QB ALA 255 lone 1 34 - 1 - HA GLU 93 - QB ALA 55 lone 1 34 - 1 - HA3 GLY 47 - QB ALA 296 lone 0 82 - 1 - HA3 GLY 47 - QB ALA 96 lone 0 82 - 1 - HA3 GLY 47 - QB ALA 55 lone 0 39 - 1 - HA3 GLY 47 - QB ALA 255 lone 0 39 - 1 - HA CYS 56 - QB ALA 92 lone 0 86 - 0 - HA CYS 56 - QB ALA 292 lone 0 86 - 0 - HA LEU 50 - QB ALA 292 lone 0 53 - 1 - HA LEU 50 - QB ALA 92 lone 0 53 - 1 - HA CYS 56 - QB ALA 296 lone 0 74 - 0 - HA CYS 56 - QB ALA 96 lone 0 74 - 0 - HA ALA 92 - QB ALA 255 lone 0 33 - 0 - HA ALA 92 - QB ALA 55 lone 0 33 - 0 - HA LEU 50 - QB ALA 296 lone 0 45 - 0 - HA LEU 50 - QB ALA 96 lone 0 45 - 0 - Peak 174 from c13no.peaks (1.13, 1.03, 18.93 ppm; 3.88 A): 0 out of 2 assignments used, low quality = 0.00: HG3 ARG 52 - QB ALA 295 lone 3 43 - 6 - ~56=3, ~60=3 HG3 ARG 52 - QB ALA 95 lone 2 43 - 6 - ~56=3, ~60=2 Peak 175 from c13no.peaks (4.43, 4.45, 60.03 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 176 from c13no.peaks (2.10, 4.45, 60.00 ppm; 4.45 A): 0 out of 0 assignments used, low quality = 0.00: Peak 177 from c13no.peaks (0.99, 4.45, 59.99 ppm; 3.34 A): 0 out of 0 assignments used, low quality = 0.00: Peak 178 from c13no.peaks (0.96, 4.45, 59.99 ppm; 3.34 A): 0 out of 0 assignments used, low quality = 0.00: Peak 179 from c13no.peaks (4.43, 4.32, 59.99 ppm; 3.17 A): 0 out of 0 assignments used, low quality = 0.00: Peak 180 from c13no.peaks (2.95, 4.25, 60.03 ppm; 4.16 A): 2 out of 22 assignments used, quality = 1.00: * HB3 HIS 69 + HA HIS 69 OK 100 100 - 100 - 3.0=100 HB3 HIS 69 + HA HIS 269 OK 78 100 - 79 - 788=16, 1.8/789=13, 1943/3.0=11, 4.0/484=10...(27) HB2 TYR 59 - HA HIS 269 OK 18 100 - 18 - 1.8/181=2, 2484/3.0=2, 286/4.6=2, 4.0/823=2...(6) HB2 TYR 59 - HA HIS 69 OK 18 100 - 18 - 1.8/181=2, 2484/3.0=2, 286/4.8=2, 4.0/823=2...(6) HB2 CYS 53 - HA HIS 269 OK 17 70 - 24 - 2241/4.6=9, 2248/3.0=4, ~2251=3, 272/6.5=2...(7) HB2 CYS 53 - HA HIS 69 OK 17 70 - 24 - 2241/4.8=8, 2248/2.9=4, ~2251=3, 272/6.6=2...(8) HB2 HIS 75 - HA HIS 269 OK 12 90 - 14 - 2674/6.4=2, 2619/5.3=1, 1506/6.1=1, 2484/3.0=1 HB2 HIS 75 - HA HIS 69 OK 12 90 - 13 - 2674/6.4=2, 1506/6.0=1, 2619/5.3=1, 2484/3.0=1 HG SER 63 - HA HIS 269 lone 7 90 - 8 - 7.1/2630=1 HG SER 63 - HA HIS 69 lone 7 90 - 8 - 7.1/2630=1 HD2 ARG 58 - HA HIS 269 lone 6 100 - 6 - HD2 ARG 58 - HA HIS 69 lone 6 100 - 6 - HE3 LYS 67 - HA HIS 69 lone 4 65 - 7 - 8.5/1891=2 HE3 LYS 67 - HA HIS 269 lone 4 65 - 6 - 8.5/1891=1 HB3 ASP 62 - HA HIS 269 lone 4 80 - 5 - HB3 ASP 62 - HA HIS 69 lone 4 80 - 5 - HD2 ARG 52 - HA HIS 269 lone 3 91 - 3 - HD2 ARG 52 - HA HIS 69 lone 3 91 - 3 - HE3 LYS 76 - HA HIS 269 lone 3 91 - 3 - HD2 ARG 94 - HA HIS 269 lone 3 91 - 3 - HE3 LYS 76 - HA HIS 69 lone 3 91 - 3 - HD2 ARG 94 - HA HIS 69 lone 3 91 - 3 - Peak 181 from c13no.peaks (2.55, 4.25, 60.05 ppm; 4.02 A): 2 out of 12 assignments used, quality = 1.00: * HB2 HIS 69 + HA HIS 69 OK 99 99 - 100 - 3.0=100 HB2 HIS 69 + HA HIS 269 OK 70 99 - 71 - 789=16, 1.8/788=12, 483/3.0=10, 4.0/484=9...(19) HB3 TYR 59 - HA HIS 269 OK 14 90 - 15 - 1.8/180=2, 181/4.6=2, 1419/3.0=2, 4.0/823=1...(6) HB3 TYR 59 - HA HIS 69 OK 14 90 - 15 - 1.8/180=2, 181/4.8=2, 1419/3.0=2, 4.0/823=1...(6) HB2 PHE 60 - HA HIS 269 OK 13 97 - 14 - 1419/3.0=2, 483/3.0=2, ~491=2, ~1398=1...(7) HB2 PHE 60 - HA HIS 69 OK 13 97 - 13 - 1419/3.0=2, 483/2.9=2, ~491=2, ~1398=1...(6) HG3 GLN 81 - HA HIS 69 lone 7 96 - 7 - 2209/2.9=1 HG3 GLN 81 - HA HIS 269 lone 7 96 - 7 - 2209/3.0=1 HB3 ASP 44 - HA HIS 269 lone 3 100 - 3 - HB3 ASP 44 - HA HIS 69 lone 3 100 - 3 - HG2 GLU 91 - HA HIS 269 lone 1 100 - 1 - HG2 GLU 91 - HA HIS 69 lone 1 100 - 1 - Peak 182 from c13no.peaks (4.25, 4.25, 60.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 69 + HA HIS 69 OK 100 100 - 100 Peak 183 from c13no.peaks (4.11, 4.11, 59.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 75 + HA HIS 75 OK 100 100 - 100 Peak 184 from c13no.peaks (2.98, 4.11, 59.98 ppm; 3.99 A): 2 out of 22 assignments used, quality = 0.99: * HB2 HIS 75 + HA HIS 75 OK 98 98 - 100 - 3.0=100 HB2 HIS 75 + HA HIS 275 OK 67 98 - 68 - 2028/3.6=11, 676=10, 1.8/2571=9, 4.7/2025=8...(26) HE3 LYS 76 - HA HIS 275 OK 30 98 - 31 - 609/3.6=4, 517/3.0=3, 7.3/2025=3, 2645/5.4=2...(15) HE3 LYS 76 - HA HIS 75 OK 27 98 - 27 - 609/3.6=5, 517/2.9=3, 2645/5.4=3, 2261/7.0=2...(12) HE3 LYS 67 - HA HIS 275 lone 8 100 - 8 - 6.9/574=1 HE3 LYS 67 - HA HIS 75 lone 7 100 - 7 - 6.9/574=1 HB3 HIS 69 - HA HIS 275 lone 7 80 - 9 - 5.3/50=3, 202/4.7=1 HB3 HIS 69 - HA HIS 75 lone 7 80 - 8 - 5.3/50=2, 202/4.7=1 HE3 LYS 80 - HA HIS 275 lone 6 97 - 7 - HE3 LYS 80 - HA HIS 75 lone 6 97 - 6 - HG SER 63 - HA HIS 275 lone 6 98 - 6 - HG SER 63 - HA HIS 75 lone 6 98 - 6 - HD2 ARG 52 - HA HIS 275 lone 3 98 - 3 - HD2 ARG 94 - HA HIS 275 lone 3 98 - 3 - HD2 ARG 94 - HA HIS 75 lone 3 98 - 3 - HD2 ARG 52 - HA HIS 75 lone 3 98 - 3 - HB2 TYR 59 - HA HIS 275 lone 2 80 - 3 - HB2 TYR 59 - HA HIS 75 lone 2 80 - 3 - HD3 ARG 52 - HA HIS 275 lone 1 67 - 2 - HD3 ARG 52 - HA HIS 75 lone 1 67 - 1 - HD2 ARG 58 - HA HIS 275 lone 1 62 - 1 - HD2 ARG 58 - HA HIS 75 lone 1 62 - 1 - Peak 191 from c13no.peaks (3.95, 1.04, 18.28 ppm; 3.20 A): 2 out of 4 assignments used, quality = 0.95: * HA ILE 61 + QG2 ILE 61 OK 83 83 - 100 - 3.2=100 HA ILE 61 + QG2 ILE 261 OK 69 83 - 83 - 9=12, 556/2.1=11, 3.0/192=10, 3.0/453=8...(43) HA2 GLY 49 - QG2 ILE 261 OK 13 85 - 15 - 556/2.1=2, 325/3.1=2, 457/4.0=2, 1582/3.2=2...(6) HA2 GLY 49 - QG2 ILE 61 OK 12 85 - 14 - 556/2.1=2, 325/3.1=2, 457/4.0=2, 1582/3.2=2 Peak 192 from c13no.peaks (1.99, 1.03, 18.25 ppm; 2.96 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 61 + QG2 ILE 61 OK 100 100 - 100 - 2.1=100 HB ILE 61 + QG2 ILE 261 OK 82 100 - 82 - 558=14, 3.0/191=8, 3.2/196=8, 556/3.2=7...(47) HB3 GLU 40 - QG2 ILE 261 OK 11 100 - 11 - 3.0/1567=3, 326/3.1=1, 1224/3.2=1 HB3 GLU 40 - QG2 ILE 61 lone 10 100 - 10 - 3.0/1567=2, 326/3.1=1, 1224/3.2=1 HG3 PRO 46 - QG2 ILE 261 lone 5 80 - 6 - HG3 PRO 46 - QG2 ILE 61 lone 4 80 - 6 - HB3 PRO 37 - QG2 ILE 261 lone 4 96 - 5 - HB3 PRO 37 - QG2 ILE 61 lone 4 96 - 4 - HB3 GLU 90 - QG2 ILE 261 lone 2 62 - 3 - 3.0/2634=1 HB3 GLU 90 - QG2 ILE 61 lone 2 62 - 3 - 3.0/2634=1 HG3 PRO 43 - QG2 ILE 261 lone 0 59 - 1 - HG3 PRO 43 - QG2 ILE 61 lone 0 59 - 1 - Peak 193 from c13no.peaks (1.49, 1.03, 18.28 ppm; 3.97 A): 2 out of 16 assignments used, quality = 1.00: * HG12 ILE 61 + QG2 ILE 61 OK 100 100 - 100 - 3.2=100 HG12 ILE 61 + QG2 ILE 261 OK 97 100 - 97 - 773=17, 2.1/196=16, 1155/2.1=15, 3.0/192=14...(47) HG3 LYS 67 - QG2 ILE 261 OK 14 93 - 16 - ~1580=3, 1155/2.1=2, 1153/3.1=1, 5.0/567=1...(7) HG3 LYS 67 - QG2 ILE 61 OK 14 93 - 15 - ~1580=3, 1155/2.1=2, 1153/3.1=1, 5.0/567=1...(6) HG2 LYS 76 - QG2 ILE 261 lone 7 86 - 8 - ~1580=3, 1155/2.1=1 HG2 LYS 76 - QG2 ILE 61 lone 7 86 - 8 - ~1580=3, 1155/2.1=1 QB ALA 96 - QG2 ILE 261 lone 4 93 - 4 - HD2 LYS 80 - QG2 ILE 261 lone 3 98 - 3 - QB ALA 96 - QG2 ILE 61 lone 3 93 - 4 - HG3 LYS 80 - QG2 ILE 261 lone 3 93 - 4 - HD2 LYS 80 - QG2 ILE 61 lone 3 98 - 3 - HG3 LYS 80 - QG2 ILE 61 lone 3 93 - 3 - HG2 LYS 80 - QG2 ILE 261 lone 3 84 - 3 - HG2 LYS 80 - QG2 ILE 61 lone 3 84 - 3 - QB ALA 92 - QG2 ILE 261 lone 2 65 - 2 - QB ALA 92 - QG2 ILE 61 lone 1 65 - 2 - Peak 194 from c13no.peaks (1.33, 1.03, 18.27 ppm; 3.56 A): 2 out of 14 assignments used, quality = 1.00: * HG13 ILE 61 + QG2 ILE 61 OK 99 99 - 100 - 3.2=100 HG13 ILE 61 + QG2 ILE 261 OK 93 99 - 93 - 2.1/196=15, 780=15, 1.8/773=12, 3.0/192=12...(45) HB3 ARG 58 - QG2 ILE 261 OK 23 100 - 24 - 1156/2.1=2, 1100/3.1=2, 6.0/2628=2, 456/4.0=2...(10) HB3 ARG 58 - QG2 ILE 61 OK 22 100 - 22 - 1156/2.1=2, 1100/3.1=2, 456/4.0=2, 6.0/2628=2...(10) HB3 LEU 50 - QG2 ILE 261 OK 21 91 - 23 - 2469/3.1=2, 1666/4.0=2, 1156/2.1=2, 3.1/196=2...(9) HB3 LEU 50 - QG2 ILE 61 OK 20 91 - 22 - 2469/3.1=2, 1666/4.0=2, 1156/2.1=2, 1150/3.2=2...(9) HG2 ARG 94 - QG2 ILE 261 OK 10 99 - 10 - 780=2, ~774=1, 1225/2.1=1 HG2 ARG 94 - QG2 ILE 61 lone 10 99 - 9 - 780=2, ~774=1, 1225/2.1=1 HG3 ARG 58 - QG2 ILE 261 poor 9 60 - 14 - 6.7/2628=1, ~1156=1 HG3 ARG 58 - QG2 ILE 61 poor 8 60 - 14 - 6.7/2628=1, ~1156=1 HG LEU 45 - QG2 ILE 261 lone 8 84 - 9 - ~2000=1, 822/8.3=1 HG LEU 45 - QG2 ILE 61 lone 7 84 - 9 - ~2000=1 HG LEU 79 - QG2 ILE 261 lone 1 70 - 1 - HG LEU 79 - QG2 ILE 61 lone 1 70 - 1 - Peak 195 from c13no.peaks (1.03, 1.03, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 61 + QG2 ILE 61 OK 100 100 - 100 Peak 196 from c13no.peaks (0.94, 1.03, 18.30 ppm; 2.52 A): 4 out of 12 assignments used, quality = 0.90: QD1 ILE 61 + QG2 ILE 261 OK 63 100 - 63 - 326/2.1=7, 2.1/773=5, 3.2/192=5, 1153/3.2=5...(35) * QD1 ILE 61 + QG2 ILE 61 OK 61 100 - 61 - 3.1=53, 325/3.2=4, 2163/4.4=3, 4.6/453=3 HG LEU 66 + QG2 ILE 261 OK 16 99 - 17 - 559/2.1=2, 1221/3.2=1, 781/3.2=1, 3.7/945=1 HG LEU 66 + QG2 ILE 61 OK 15 99 - 16 - 559/2.1=2, 1221/3.2=1, 781/3.2=1, 3.7/945=1 QD1 LEU 50 - QG2 ILE 261 lone 9 99 - 9 - QD1 LEU 50 - QG2 ILE 61 lone 8 99 - 9 - HB2 ARG 58 - QG2 ILE 261 lone 5 75 - 7 - 1.8/194=1 HB2 ARG 58 - QG2 ILE 61 lone 5 75 - 6 - 1.8/194=1 QG2 VAL 84 - QG2 ILE 261 lone 4 93 - 4 - 2.1/1567=2 QG2 VAL 84 - QG2 ILE 61 lone 3 93 - 3 - 2.1/1567=1 QD2 LEU 82 - QG2 ILE 261 lone 0 55 - 1 - QD2 LEU 82 - QG2 ILE 61 lone 0 55 - 1 - Peak 197 from c13no.peaks (3.98, 4.40, 59.33 ppm; 3.13 A): 1 out of 8 assignments used, quality = 0.99: * HB3 SER 83 + HA SER 83 OK 99 99 - 100 - 3.0=100 HB3 SER 83 - HA SER 283 OK 24 99 - 24 - 665/2.9=6, 6=6, 2223/3.6=4, 4.0/666=3...(8) HA ILE 61 - HA SER 283 lone 4 83 - 4 - 3.2/2634=1 HA ILE 61 - HA SER 83 lone 4 83 - 4 - 3.2/2634=1 HA2 GLY 49 - HA SER 283 lone 2 81 - 2 - HA2 GLY 49 - HA SER 83 lone 2 81 - 2 - HA3 GLY 97 - HA SER 283 lone 0 74 - 0 - HA3 GLY 97 - HA SER 83 lone 0 74 - 0 - Peak 198 from c13no.peaks (4.28, 4.29, 59.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 102 + HA VAL 102 OK 100 100 - 100 Peak 199 from c13no.peaks (1.89, 4.29, 59.28 ppm; 4.70 A): 2 out of 30 assignments used, quality = 1.00: * HB VAL 102 + HA VAL 102 OK 100 100 - 100 - 3.0=100 HB VAL 102 + HA VAL 302 OK 61 100 - 62 - 607=12, 2.1/113=11, 2497/3.0=8, 3.9/5=8...(16) HB2 ARG 78 - HA VAL 302 OK 12 100 - 12 - 114/3.2=3, ~1734=2, 3.0/2050=2, 4.6/2222=2 HB2 GLU 40 - HA VAL 302 OK 11 99 - 11 - 1.8/2351=1, 4/3.0=1, 3.0/1532=1, 114/3.2=1 HB2 ARG 78 - HA VAL 102 OK 11 100 - 11 - 114/3.2=2, ~1734=2, 3.0/2050=2, 4.6/2222=2 HB2 GLU 40 - HA VAL 102 OK 11 99 - 11 - 1.8/2351=1, 4/2.9=1 HB3 LYS 77 - HA VAL 302 lone 6 88 - 7 - 3.0/1931=3 HB3 LYS 77 - HA VAL 102 lone 6 88 - 6 - 3.0/1931=3 HB3 LYS 80 - HA VAL 102 lone 4 73 - 6 - HB2 LYS 80 - HA VAL 102 lone 4 73 - 6 - HB2 LYS 80 - HA VAL 302 lone 4 73 - 6 - HB3 LYS 80 - HA VAL 302 lone 4 73 - 6 - HB3 LEU 66 - HA VAL 102 lone 4 71 - 5 - 3.0/2178=1 HB3 LEU 66 - HA VAL 302 lone 4 71 - 5 - 3.0/2178=1 HB3 LYS 67 - HA VAL 302 lone 3 100 - 3 - HB3 LYS 67 - HA VAL 102 lone 3 100 - 3 - HB3 LYS 76 - HA VAL 302 lone 2 98 - 2 - HB3 LYS 76 - HA VAL 102 lone 2 98 - 2 - HG3 PRO 37 - HA VAL 302 lone 2 73 - 3 - HG3 PRO 37 - HA VAL 102 lone 2 73 - 3 - HB3 GLU 85 - HA VAL 302 lone 2 95 - 2 - HB3 GLU 85 - HA VAL 102 lone 2 95 - 2 - HB3 HIS 75 - HA VAL 302 lone 2 100 - 2 - HB3 HIS 75 - HA VAL 102 lone 2 100 - 2 - HB3 LYS 73 - HA VAL 302 lone 1 82 - 1 - HB3 LYS 73 - HA VAL 102 lone 1 82 - 1 - HB3 ARG 94 - HA VAL 302 lone 1 73 - 1 - HB3 ARG 94 - HA VAL 102 lone 1 73 - 1 - HB3 ARG 71 - HA VAL 302 lone 1 65 - 1 - HB3 ARG 71 - HA VAL 102 lone 1 65 - 1 - Peak 200 from c13no.peaks (0.88, 4.29, 59.28 ppm; 3.32 A): 2 out of 10 assignments used, quality = 1.00: * QG2 VAL 102 + HA VAL 102 OK 100 100 - 100 - 3.2=100 QG1 VAL 102 + HA VAL 102 OK 98 98 - 100 - 3.2=100 QG1 VAL 102 - HA VAL 302 OK 36 98 - 38 - 113=10, 2.1/607=6, 2495/3.0=4, 3.9/5=4...(15) QG2 VAL 102 - HA VAL 302 OK 35 100 - 36 - 2.1/113=7, 2.1/607=6, 3.9/5=4, 2/3.0=3...(16) QD2 LEU 82 - HA VAL 102 lone 2 78 - 3 - QD2 LEU 82 - HA VAL 302 lone 2 78 - 3 - HB2 LEU 45 - HA VAL 302 lone 2 100 - 2 - HB2 LEU 45 - HA VAL 102 lone 2 100 - 2 - QD2 LEU 54 - HA VAL 302 lone 2 99 - 2 - QD2 LEU 54 - HA VAL 102 lone 2 99 - 2 - Peak 203 from c13no.peaks (2.98, 4.03, 59.52 ppm; 4.50 A): 4 out of 20 assignments used, quality = 0.70: HB2 HIS 75 + HA LYS 277 OK 30 60 - 51 - 4.7/2312=9, 2028/6.1=7, 835/3.0=6, 2262/4.0=5...(22) HB2 HIS 75 + HA LYS 77 OK 25 60 - 42 - 4.7/2312=8, 835/3.0=6, 2262/4.1=4, 2026/3.6=4...(16) HE3 LYS 76 + HA LYS 277 OK 24 59 - 41 - 3.0/2682=11, 2261/3.0=7, 7.3/2312=4, 3.0/2691=4...(12) HE3 LYS 76 + HA LYS 77 OK 23 59 - 39 - 3.0/2682=12, 2261/3.0=8, 3.0/2691=5, 4.8/2577=4...(9) HE3 LYS 80 - HA LYS 277 poor 8 75 - 10 - 7.1/547=3, 835/3.0=1, 3.0/2691=1 HE3 LYS 80 - HA LYS 77 lone 7 75 - 9 - 7.1/547=3, 835/3.0=1, 3.0/2691=1 HE3 LYS 67 - HA LYS 277 lone 3 73 - 5 - HD2 ARG 52 - HA LYS 277 lone 3 59 - 6 - 2262/4.0=2 HD2 ARG 52 - HA LYS 77 lone 3 59 - 5 - 2262/4.1=1 HE3 LYS 67 - HA LYS 77 lone 3 73 - 4 - HD3 ARG 52 - HA LYS 277 lone 2 60 - 3 - HD3 ARG 52 - HA LYS 77 lone 2 60 - 3 - HD2 ARG 94 - HA LYS 277 lone 2 59 - 3 - HG SER 63 - HA LYS 277 lone 2 60 - 3 - HD2 ARG 94 - HA LYS 77 lone 1 59 - 2 - HG SER 63 - HA LYS 77 lone 1 60 - 2 - HB3 HIS 69 - HA LYS 277 lone 1 36 - 3 - HB3 HIS 69 - HA LYS 77 lone 1 36 - 3 - HB2 TYR 59 - HA LYS 277 lone 1 36 - 2 - HB2 TYR 59 - HA LYS 77 lone 1 36 - 2 - Peak 209 from c13no.peaks (3.94, 4.55, 59.00 ppm; 4.37 A): 0 out of 0 assignments used, low quality = 0.00: Peak 211 from c13no.peaks (4.05, 0.80, 17.56 ppm; 3.43 A): 0 out of 0 assignments used, low quality = 0.00: Peak 212 from c13no.peaks (1.82, 0.80, 17.55 ppm; 3.18 A): 0 out of 0 assignments used, low quality = 0.00: Peak 213 from c13no.peaks (1.39, 0.80, 17.57 ppm; 4.03 A): 0 out of 0 assignments used, low quality = 0.00: Peak 214 from c13no.peaks (1.16, 0.80, 17.55 ppm; 3.83 A): 0 out of 0 assignments used, low quality = 0.00: Peak 215 from c13no.peaks (0.80, 0.80, 17.56 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 216 from c13no.peaks (2.99, 4.13, 58.69 ppm; 5.43 A): 2 out of 16 assignments used, quality = 0.85: * HE3 LYS 80 + HA LYS 80 OK 75 84 - 88 - 6.0=76, 3.0/218=16, ~543=10, 3.0/2585=8...(13) HE3 LYS 80 + HA LYS 280 OK 41 84 - 49 - 3.0/218=9, ~543=6, 7.1/2204=6, 6.8/2580=6...(15) HE3 LYS 67 - HA LYS 80 lone 8 80 - 10 - 3.0/218=2, ~549=1 HE3 LYS 67 - HA LYS 280 lone 8 80 - 10 - 3.0/218=2, ~549=1 HB2 HIS 75 - HA LYS 80 poor 7 62 - 11 - 2026/8.8=1, 4.7/2204=1, 676/8.2=1 HB2 HIS 75 - HA LYS 280 lone 6 62 - 10 - 4.7/2204=1, 676/8.4=1 HE3 LYS 76 - HA LYS 280 lone 6 60 - 10 - 3.0/218=2, ~549=2, 3.9/218=2, 3.9/2585=1 HE3 LYS 76 - HA LYS 80 lone 6 60 - 10 - 3.0/218=2, ~549=2, 3.9/218=2 HD3 ARG 52 - HA LYS 280 lone 5 76 - 7 - 2127/8.7=2 HD3 ARG 52 - HA LYS 80 lone 5 76 - 6 - 2127/8.6=2 HD2 ARG 52 - HA LYS 280 lone 4 60 - 7 - 2132/8.7=2, 2128/6.2=1 HD2 ARG 52 - HA LYS 80 lone 4 60 - 7 - 2132/8.6=2, 2128/5.8=1 HD2 ARG 94 - HA LYS 280 lone 3 60 - 5 - 6.3/174=2 HD2 ARG 94 - HA LYS 80 lone 3 60 - 5 - 6.3/174=2 HG SER 63 - HA LYS 80 lone 2 62 - 3 - HG SER 63 - HA LYS 280 lone 2 62 - 3 - Peak 218 from c13no.peaks (1.70, 4.13, 58.61 ppm; 3.97 A): 2 out of 16 assignments used, quality = 0.60: * HD3 LYS 80 + HA LYS 80 OK 46 62 - 75 - 4.9=52, 2338/3.0=8, ~543=7, 3.0/216=7...(16) HD3 LYS 80 + HA LYS 280 OK 25 62 - 41 - 729=6, 2338/3.0=5, ~543=5, 5.9/2204=4...(13) HG3 LYS 76 - HA LYS 280 poor 5 53 - 10 - ~543=2, 549/3.0=2 HG3 LYS 76 - HA LYS 80 lone 5 53 - 10 - ~543=2, 549/3.0=2 HD3 LYS 76 - HA LYS 280 lone 5 63 - 8 - ~543=1, ~549=1, 549/3.0=1 HD3 LYS 76 - HA LYS 80 lone 5 63 - 8 - ~543=1, ~549=1, 549/3.0=1 HG2 ARG 71 - HA LYS 280 lone 5 64 - 8 - ~552=4, 549/3.0=2 HG2 ARG 71 - HA LYS 80 lone 5 64 - 8 - ~552=4, 549/3.0=2 HD3 LYS 67 - HA LYS 80 lone 5 67 - 7 - HD3 LYS 67 - HA LYS 280 lone 5 67 - 7 - HB2 LEU 54 - HA LYS 80 poor 4 35 - 10 - ~552=3, 549/3.0=1 HB2 LEU 54 - HA LYS 280 lone 3 35 - 10 - ~552=2, 549/3.0=1 HD3 LYS 77 - HA LYS 80 lone 3 48 - 6 - ~544=1 HD3 LYS 77 - HA LYS 280 lone 3 48 - 6 - ~544=1 HG3 ARG 94 - HA LYS 280 lone 2 50 - 3 - 4.9/174=1 HG3 ARG 94 - HA LYS 80 lone 2 50 - 3 - 4.9/174=1 Peak 219 from c13no.peaks (1.54, 4.13, 58.65 ppm; 4.17 A): 0 out of 2 assignments used, low quality = 0.00: HG2 ARG 58 - HA LYS 280 lone 4 64 - 7 - ~550=3, 543/3.0=1 HG2 ARG 58 - HA LYS 80 lone 4 64 - 7 - ~550=3, 543/3.0=1 Reference assignment not found: HG2 LYS 80 - HA LYS 80 Peak 221 from c13no.peaks (2.11, 2.34, 17.61 ppm; 4.33 A): 0 out of 0 assignments used, low quality = 0.00: Peak 224 from c13no.peaks (2.10, 2.11, 58.65 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 228 from c13no.peaks (2.93, 4.99, 58.47 ppm; 4.74 A): 2 out of 10 assignments used, quality = 0.97: * HB2 CYS 53 + HA CYS 53 OK 90 90 - 100 - 3.0=100 HB2 CYS 53 + HA CYS 253 OK 74 90 - 83 - 1.8/229=19, 2230/3.0=15, 753/3.0=12, 2240=12...(24) HB2 TYR 59 - HA CYS 253 OK 11 55 - 20 - ~88=5, ~1773=5, 1767/6.0=4, 2236/3.0=2...(6) HB2 TYR 59 - HA CYS 53 OK 11 55 - 19 - ~88=5, ~1773=5, 1767/6.1=4, 2236/3.0=2...(6) HB3 ASP 62 - HA CYS 253 lone 4 90 - 5 - 753/3.0=2, ~383=1 HB3 ASP 62 - HA CYS 53 lone 4 90 - 5 - 753/3.0=2, ~383=1 HD2 ARG 58 - HA CYS 253 lone 4 71 - 5 - 2236/3.0=1, 753/3.0=1 HD2 ARG 58 - HA CYS 53 lone 3 71 - 5 - 2236/3.0=1, 753/3.0=1 HB3 HIS 69 - HA CYS 253 lone 3 55 - 5 - 2236/3.0=2 HB3 HIS 69 - HA CYS 53 lone 3 55 - 5 - 2236/3.0=2 Peak 229 from c13no.peaks (2.77, 4.99, 58.47 ppm; 3.88 A): 2 out of 8 assignments used, quality = 0.96: * HB3 CYS 53 + HA CYS 53 OK 88 88 - 100 - 3.0=100 HB3 CYS 53 + HA CYS 253 OK 63 88 - 72 - 2244=15, 754/3.0=11, 2230/3.0=10, 1.8/228=9...(22) HB3 ASN 38 - HA CYS 253 lone 4 88 - 4 - HB3 ASN 38 - HA CYS 53 lone 4 88 - 4 - HB2 ASP 74 - HA CYS 253 lone 1 80 - 1 - HB2 ASP 74 - HA CYS 53 lone 1 80 - 1 - HG3 GLU 93 - HA CYS 253 lone 1 67 - 1 - HG3 GLU 93 - HA CYS 53 lone 1 67 - 1 - Peak 230 from c13no.peaks (3.06, 4.58, 58.35 ppm; 3.43 A): 0 out of 8 assignments used, low quality = 0.40: ! HB2 TYR 101 - HA TYR 101 OK 40 40 - 100 - 3.0=100 HB2 TYR 101 - HA TYR 301 poor 6 40 - 15 - 2376/3.0=4, 1516/3.6=3, 1.8/1138=2, ~80=2...(6) HB3 TYR 87 - HA TYR 301 lone 2 36 - 6 - ~85=2, 82/3.0=1, 1516/3.6=1 HB3 TYR 87 - HA TYR 101 lone 2 36 - 6 - ~85=2, 82/3.0=1, 1516/3.6=1 HB3 PHE 41 - HA TYR 101 lone 1 41 - 3 - 1618/3.0=1 HB3 PHE 41 - HA TYR 301 lone 1 41 - 3 - 1618/3.0=1 HE3 LYS 73 - HA TYR 301 lone 0 40 - 1 - HE3 LYS 73 - HA TYR 101 lone 0 40 - 1 - Peak 232 from c13no.peaks (3.85, 4.49, 58.41 ppm; 2.87 A): 1 out of 16 assignments used, quality = 0.79: * HB2 SER 100 + HA SER 100 OK 79 90 - 87 - 3.0=85, 4.5/81=10, 362/2.9=7 HD3 PRO 37 - HA SER 300 lone 7 85 - 8 - 4.8/1509=2, ~923=2, ~924=2 HD2 PRO 37 - HA SER 300 lone 7 85 - 8 - 4.8/1509=2, ~923=2, ~924=2 HD2 PRO 37 - HA SER 100 lone 7 85 - 8 - 4.8/1509=2, ~923=2, ~924=2 HD3 PRO 37 - HA SER 100 lone 7 85 - 8 - 4.8/1509=2, ~923=2, ~924=2 HB2 SER 100 - HA SER 300 lone 3 90 - 3 - HD2 PRO 43 - HA SER 100 lone 3 87 - 3 - HD2 PRO 43 - HA SER 300 lone 3 87 - 3 - HB3 SER 88 - HA SER 300 lone 2 49 - 5 - 4.5/2420=4 HB3 SER 88 - HA SER 100 lone 2 49 - 5 - 4.5/2420=3 HA THR 64 - HA SER 300 lone 1 90 - 1 - HA THR 64 - HA SER 100 lone 1 90 - 1 - HA LEU 79 - HA SER 300 lone 0 71 - 1 - HA LEU 79 - HA SER 100 lone 0 71 - 1 - HA3 GLY 48 - HA SER 300 lone 0 63 - 1 - HA3 GLY 48 - HA SER 100 lone 0 63 - 1 - Peak 233 from c13no.peaks (4.43, 4.46, 58.37 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA PHE 41 - HA PHE 41 Peak 234 from c13no.peaks (2.30, 4.17, 58.20 ppm; 3.35 A): 3 out of 18 assignments used, quality = 0.85: * HG2 GLU 93 + HA GLU 93 OK 79 100 - 79 - 3.8=69, 570/3.0=11, 180/3.6=6, 2474/3.0=6...(10) HG2 GLU 93 + HA GLU 293 OK 15 100 - 15 - 1536=5, 180/3.6=2, 3.0/1538=1, 1841/3.0=1 HG2 GLU 93 + HA GLU 91 OK 15 48 - 32 - 941/3.0=9, 1536=6, 570/8.8=5, 572/5.3=3...(11) HG2 GLU 93 - HA GLU 291 poor 8 48 - 17 - 941/3.0=6, 1536=3, 572/5.3=2, 204/6.3=1 HG3 GLU 85 - HA GLU 293 lone 5 91 - 6 - 1536=2 HG3 GLU 85 - HA GLU 93 lone 5 91 - 6 - 1536=2 HG3 GLU 85 - HA GLU 291 poor 4 40 - 11 - 941/3.0=3, 1536=2, 204/6.3=2, 3.0/1457=1 HG3 GLU 85 - HA GLU 91 poor 4 40 - 11 - 941/3.0=3, 1536=2, 204/6.5=2, 3.0/1457=1 HG2 GLU 93 - HA GLN 281 lone 3 66 - 4 - HG2 GLU 93 - HA GLN 81 lone 3 66 - 4 - HB2 PRO 37 - HA GLU 93 lone 2 93 - 2 - 4.1/2419=2 HB2 PRO 37 - HA GLU 293 lone 2 93 - 2 - 4.1/2419=2 HB2 PRO 37 - HA GLN 81 lone 2 57 - 4 - 643/6.0=1, 643/6.0=1 HB2 PRO 37 - HA GLN 281 lone 2 57 - 3 - 643/6.2=1, 643/6.2=1 HG3 GLU 85 - HA GLN 81 lone 2 56 - 3 - HG3 GLU 85 - HA GLN 281 lone 1 56 - 3 - HB2 PRO 37 - HA GLU 291 lone 0 41 - 1 - HB2 PRO 37 - HA GLU 91 lone 0 41 - 1 - Peak 235 from c13no.peaks (3.98, 4.47, 58.20 ppm; 3.23 A): 0 out of 16 assignments used, low quality = 0.00: HA ILE 61 - HA SER 288 poor 7 64 - 12 - 954/3.0=5, 66/3.6=5, 208/6.9=1 HA ILE 61 - HA SER 88 poor 7 64 - 11 - 954/3.0=5, 66/3.6=5, 208/6.5=2 HB3 SER 83 - HA SER 288 lone 4 70 - 5 - 954/3.0=2, 66/3.6=2 HB3 SER 83 - HA SER 88 lone 4 70 - 5 - 954/3.0=2, 66/3.6=1 HA2 GLY 49 - HA SER 288 lone 2 63 - 3 - 954/3.0=1, 66/3.6=1 HA2 GLY 49 - HA SER 88 lone 2 63 - 3 - 954/3.0=1, 66/3.6=1 HA2 GLY 49 - HA PHE 41 lone 1 59 - 2 - HA2 GLY 49 - HA PHE 241 lone 1 59 - 2 - HA ILE 61 - HA PHE 241 lone 0 61 - 1 - HA ILE 61 - HA PHE 41 lone 0 61 - 1 - HB3 SER 83 - HA PHE 41 lone 0 67 - 0 - HB3 SER 83 - HA PHE 241 lone 0 67 - 0 - HA3 GLY 97 - HA SER 288 lone 0 36 - 1 - HA3 GLY 97 - HA SER 88 lone 0 36 - 1 - HA3 GLY 97 - HA PHE 41 lone 0 34 - 0 - HA3 GLY 97 - HA PHE 241 lone 0 34 - 0 - Peak 237 from c13no.peaks (2.56, 4.15, 58.03 ppm; 4.11 A): 3 out of 48 assignments used, quality = 1.00: * HG3 GLN 81 + HA GLN 81 OK 99 99 - 100 - 3.9=100 HG2 GLU 91 + HA GLU 91 OK 96 96 - 100 - 3.9=100 HG3 GLN 81 + HA GLN 281 OK 61 99 - 62 - 512/2.9=11, 589/3.0=10, 586=9, 588/3.8=7...(16) HG3 GLN 81 - HA GLU 293 OK 20 76 - 27 - ~299=7, ~298=7, 586=3, ~2567=3...(7) HG3 GLN 81 - HA GLU 93 OK 20 76 - 26 - ~299=7, ~298=7, 586=3, ~2567=3...(7) HG2 GLU 91 - HA GLU 93 OK 13 77 - 17 - 5.5/50=5, 4.6/940=4, ~295=3, 3.0/1538=3 HB2 HIS 69 - HA GLN 281 lone 9 100 - 9 - 512/2.9=2, 1.8/2414=1, 1948/6.4=1, 736/3.0=1 HB3 TYR 59 - HA GLN 281 lone 9 97 - 10 - 4.0/2425=3, 6.9/658=1 HB2 HIS 69 - HA GLN 81 lone 9 100 - 9 - 512/2.9=2, 1.8/2414=1, 1948/6.5=1, 736/3.0=1 HB3 TYR 59 - HA GLN 81 lone 9 97 - 9 - 4.0/2425=3, 6.9/658=1 HG3 GLN 81 - HA GLU 291 lone 7 95 - 7 - 3.0/2590=2, 586=1, 1.8/2214=1 HG3 GLN 81 - HA GLU 91 lone 7 95 - 7 - 3.0/2590=2, 586=1, 1.8/2214=1 HG2 GLU 91 - HA GLN 281 lone 6 100 - 6 - 736/3.0=2, 5.5/50=1 HG2 GLU 91 - HA GLN 81 lone 6 100 - 6 - 736/3.0=1, 5.5/50=1 HB3 TYR 59 - HA LEU 254 lone 6 83 - 7 - 1773/6.1=2, 4.0/2425=1 HB3 TYR 59 - HA LEU 54 lone 5 83 - 6 - 1773/6.1=2, 4.0/2425=1 HG2 GLU 91 - HA GLU 293 lone 5 77 - 6 - 4.6/940=2, 5.5/50=1 HB2 PHE 60 - HA GLN 281 lone 4 99 - 4 - 7.3/2425=1 HB2 PHE 60 - HA GLN 81 lone 4 99 - 4 - 7.3/2425=1 HG3 GLN 81 - HA LEU 254 lone 4 86 - 4 - HG3 GLN 81 - HA LEU 54 lone 3 86 - 4 - HB2 PHE 60 - HA GLU 91 lone 3 96 - 4 - 2277/8.9=2 HB2 HIS 69 - HA LEU 254 lone 3 87 - 4 - 5.3/2425=1 HB2 HIS 69 - HA LEU 54 lone 3 87 - 4 - 5.3/2425=1 HB3 TYR 59 - HA GLU 293 lone 3 73 - 4 - 4.0/2425=1 HB3 TYR 59 - HA GLU 93 lone 3 73 - 3 - 4.0/2425=1 HB3 ASP 44 - HA GLN 281 lone 2 99 - 2 - HB3 ASP 44 - HA GLN 81 lone 2 99 - 2 - HG2 GLU 91 - HA GLU 291 lone 2 96 - 2 - HB2 PHE 60 - HA LEU 254 lone 2 86 - 3 - HB2 PHE 60 - HA LEU 54 lone 2 86 - 2 - HB3 TYR 59 - HA GLU 291 lone 2 93 - 2 - HB3 TYR 59 - HA GLU 91 lone 2 93 - 2 - HB3 ASP 44 - HA GLU 293 lone 2 76 - 2 - ~1824=2 HB3 ASP 44 - HA GLU 93 lone 2 76 - 2 - ~1824=1 HB2 HIS 69 - HA GLU 291 lone 2 96 - 2 - HB2 HIS 69 - HA GLU 91 lone 2 96 - 2 - HB2 PHE 60 - HA GLU 293 lone 1 76 - 2 - HB2 PHE 60 - HA GLU 93 lone 1 76 - 1 - HB2 PHE 60 - HA GLU 291 lone 1 96 - 1 - HB3 ASP 44 - HA LEU 254 lone 1 86 - 1 - HB3 ASP 44 - HA LEU 54 lone 1 86 - 1 - HB2 HIS 69 - HA GLU 293 lone 1 77 - 1 - HB2 HIS 69 - HA GLU 93 lone 1 77 - 1 - HB3 ASP 44 - HA GLU 91 lone 1 96 - 1 - HB3 ASP 44 - HA GLU 291 lone 1 96 - 1 - HG2 GLU 91 - HA LEU 254 lone 1 87 - 1 - HG2 GLU 91 - HA LEU 54 lone 1 87 - 1 - Peak 238 from c13no.peaks (2.04, 4.17, 58.02 ppm; 2.79 A): 3 out of 54 assignments used, quality = 0.84: * HB3 GLU 93 + HA GLU 93 OK 59 68 - 87 - 3.0=81, 295/3.0=10, 3.0/1536=9, 173/3.6=7...(9) HB3 GLU 91 + HA GLU 91 OK 56 66 - 84 - 3.0=81, 51/3.6=7, 939/3.0=6 HB3 GLU 91 + HA GLU 93 OK 14 88 - 16 - 295/3.0=3, 1538=3, 4.6/50=3, 3.8/940=3 HB3 GLU 90 - HA GLU 91 poor 10 56 - 18 - 6.2=9, 939/3.0=4, 51/3.6=3, 202/6.5=1 HB3 GLU 93 - HA GLU 293 poor 8 68 - 11 - 295/3.0=2, 1538=2, 3.0/1536=2, 173/3.6=1 HB3 GLU 93 - HA GLU 91 poor 7 49 - 15 - ~941=2, 3.0/1536=2, 4.1/174=2, 1538=2...(8) HB3 GLU 90 - HA GLU 93 lone 6 76 - 8 - 4.5/940=2, 295/3.0=1, 1538=1 HB3 GLU 91 - HA GLU 293 lone 5 88 - 6 - 3.8/940=1, 1538=1 HB2 GLU 85 - HA GLU 291 lone 4 59 - 7 - 939/3.0=2, 1457=1 HB2 GLU 85 - HA GLU 91 lone 4 59 - 7 - 939/3.0=2, 1457=1 HB3 GLU 93 - HA GLU 291 lone 4 49 - 8 - ~941=1, 3.0/1536=1 HB2 GLU 85 - HA GLU 293 lone 3 79 - 4 - HB2 GLU 85 - HA GLU 93 lone 3 79 - 4 - HB3 GLU 91 - HA GLN 281 lone 3 79 - 4 - HB3 GLU 91 - HA GLN 81 lone 3 79 - 4 - HG3 ARG 78 - HA GLN 81 lone 3 77 - 3 - HG3 ARG 78 - HA GLN 281 lone 3 77 - 3 - HB3 GLU 90 - HA GLU 293 lone 3 76 - 3 - HB3 GLU 93 - HA GLN 281 lone 2 60 - 4 - HB3 GLU 93 - HA GLN 81 lone 2 60 - 4 - HB2 GLU 85 - HA GLN 81 lone 2 71 - 3 - HB2 GLU 85 - HA GLN 281 lone 2 71 - 3 - HG3 ARG 78 - HA GLU 291 lone 2 65 - 3 - HG3 ARG 78 - HA GLU 91 lone 2 65 - 3 - HB3 GLU 91 - HA GLU 291 lone 2 66 - 3 - HG2 PRO 37 - HA GLU 93 lone 2 82 - 2 - HG2 PRO 37 - HA GLU 293 lone 2 82 - 2 - HG2 PRO 37 - HA GLN 81 lone 2 74 - 2 - HG2 PRO 37 - HA GLN 281 lone 2 74 - 2 - HB3 GLU 90 - HA GLU 291 lone 1 56 - 2 - HG3 ARG 78 - HA GLU 93 lone 1 86 - 1 - HG3 ARG 78 - HA GLU 293 lone 1 86 - 1 - HG3 PRO 46 - HA GLU 93 lone 1 91 - 1 - HG3 PRO 46 - HA GLU 293 lone 1 91 - 1 - HG3 PRO 43 - HA GLU 93 lone 1 78 - 1 - HG3 PRO 43 - HA GLU 293 lone 1 78 - 1 - HB3 GLU 90 - HA GLN 281 lone 1 68 - 1 - HB3 GLU 90 - HA GLN 81 lone 1 68 - 1 - HB3 PRO 43 - HA GLU 93 lone 1 84 - 1 - HB3 PRO 43 - HA GLU 293 lone 1 84 - 1 - HG3 PRO 46 - HA GLU 91 lone 1 69 - 1 - HG3 PRO 46 - HA GLU 291 lone 1 69 - 1 - HB3 PRO 43 - HA GLU 91 lone 1 63 - 1 - HG2 PRO 37 - HA GLU 91 lone 1 61 - 1 - HG2 PRO 37 - HA GLU 291 lone 1 61 - 1 - HB3 PRO 43 - HA GLU 291 lone 1 63 - 1 - HG3 PRO 46 - HA GLN 81 lone 1 82 - 1 - HG3 PRO 46 - HA GLN 281 lone 1 82 - 1 - HG3 PRO 43 - HA GLU 91 lone 0 57 - 1 - HG3 PRO 43 - HA GLU 291 lone 0 57 - 1 - HG3 PRO 43 - HA GLN 81 lone 0 69 - 1 - HG3 PRO 43 - HA GLN 281 lone 0 69 - 1 - HB3 PRO 43 - HA GLN 81 lone 0 75 - 1 - HB3 PRO 43 - HA GLN 281 lone 0 75 - 1 - Peak 240 from c13no.peaks (0.88, 4.15, 57.98 ppm; 3.16 A): 6 out of 40 assignments used, quality = 0.93: QD2 LEU 54 + HA LEU 254 OK 64 86 - 74 - 907/2.9=12, 2517=11, 2.1/1354=9, 908/4.0=8...(27) * QD2 LEU 54 + HA LEU 54 OK 61 86 - 71 - 3.9=51, 907/3.0=14, 2.1/1354=10, 803/3.6=5...(10) QD2 LEU 82 + HA GLN 81 OK 24 80 - 29 - 6.4=12, 535/3.6=7, 1361/5.4=4, ~516=4...(7) QD2 LEU 82 + HA GLN 281 OK 16 80 - 20 - 535/3.6=5, 2528=4, ~516=2, 1361/5.4=2...(6) QD2 LEU 54 + HA GLN 281 OK 10 99 - 10 - 2517=2, 2.1/1354=1, ~516=1, 2.1/755=1 QD2 LEU 54 + HA GLN 81 OK 10 99 - 10 - 2517=2, 2.1/1354=1, ~516=1, 2.1/755=1 QD2 LEU 82 - HA LEU 254 lone 5 65 - 8 - 2528=1 QD2 LEU 82 - HA LEU 54 lone 5 65 - 8 - 2528=1 QG2 VAL 102 - HA LEU 254 lone 4 87 - 4 - QG1 VAL 102 - HA LEU 254 lone 4 85 - 4 - QG2 VAL 102 - HA LEU 54 lone 4 87 - 4 - QG1 VAL 102 - HA LEU 54 lone 4 85 - 4 - QD2 LEU 54 - HA GLU 291 lone 2 98 - 2 - QD2 LEU 54 - HA GLU 91 lone 2 98 - 2 - QG1 VAL 102 - HA GLN 81 lone 2 98 - 2 - QG1 VAL 102 - HA GLN 281 lone 2 98 - 2 - HB2 LEU 45 - HA GLN 281 lone 2 99 - 2 - HB2 LEU 45 - HA GLN 81 lone 2 99 - 2 - HB2 LEU 45 - HA LEU 254 lone 2 86 - 2 - HB2 LEU 45 - HA LEU 54 lone 2 86 - 2 - QD2 LEU 82 - HA GLU 291 lone 2 78 - 2 - QD2 LEU 82 - HA GLU 91 lone 2 78 - 2 - QG2 VAL 102 - HA GLN 281 lone 1 99 - 1 - QG2 VAL 102 - HA GLN 81 lone 1 99 - 1 - QD2 LEU 54 - HA GLU 293 lone 1 65 - 1 - QD2 LEU 54 - HA GLU 93 lone 1 65 - 1 - QD2 LEU 82 - HA GLU 293 lone 1 47 - 2 - QD2 LEU 82 - HA GLU 93 lone 1 47 - 2 - QG1 VAL 102 - HA GLU 91 lone 1 97 - 1 - QG1 VAL 102 - HA GLU 291 lone 1 97 - 1 - QG2 VAL 102 - HA GLU 91 lone 1 98 - 1 - QG2 VAL 102 - HA GLU 291 lone 1 98 - 1 - HB2 LEU 45 - HA GLU 291 lone 1 98 - 1 - HB2 LEU 45 - HA GLU 91 lone 1 98 - 1 - HB2 LEU 45 - HA GLU 293 lone 0 65 - 0 - HB2 LEU 45 - HA GLU 93 lone 0 65 - 0 - QG1 VAL 102 - HA GLU 93 lone 0 64 - 0 - QG1 VAL 102 - HA GLU 293 lone 0 64 - 0 - QG2 VAL 102 - HA GLU 93 lone 0 66 - 0 - QG2 VAL 102 - HA GLU 293 lone 0 66 - 0 - Peak 241 from c13no.peaks (0.94, 2.85, 58.00 ppm; 4.06 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 66 + HA LEU 66 OK 96 96 - 100 - 3.7=100 HG LEU 66 + HA LEU 266 OK 89 96 - 92 - 2.1/242=21, 817=18, 818/4.0=14, 2.1/946=14...(34) QD1 ILE 61 - HA LEU 266 OK 37 96 - 39 - 1170/3.0=5, 719/2.9=4, 3.1/945=4, 897/4.0=3...(16) QD1 ILE 61 - HA LEU 66 OK 36 96 - 38 - 1170/3.0=5, 719/3.0=4, 3.1/945=4, 897/4.0=3...(16) QD1 LEU 50 - HA LEU 266 OK 12 96 - 12 - 1170/3.0=2, 719/2.9=1, 897/4.0=1, 1120/3.0=1 QD1 LEU 50 - HA LEU 66 OK 12 96 - 12 - 1170/3.0=1, 719/3.0=1, 897/4.0=1, 1120/3.0=1 HB2 ARG 58 - HA LEU 266 lone 5 62 - 8 - 4.0/1652=3 HB2 ARG 58 - HA LEU 66 lone 5 62 - 8 - 4.0/1652=2 QD2 LEU 82 - HA LEU 266 lone 2 57 - 3 - QD2 LEU 82 - HA LEU 66 lone 2 57 - 3 - QG2 VAL 84 - HA LEU 266 lone 2 82 - 2 - QG2 VAL 84 - HA LEU 66 lone 1 82 - 2 - Peak 242 from c13no.peaks (0.28, 2.85, 58.00 ppm; 3.56 A): 2 out of 2 assignments used, quality = 0.96: QD1 LEU 66 + HA LEU 266 OK 82 96 - 85 - 1163=20, 1172/3.0=11, 2.1/946=10, 722/2.9=10...(32) * QD1 LEU 66 + HA LEU 66 OK 80 96 - 83 - 4.0=69, 722/3.0=10, 1525/3.6=7, ~721=6...(15) Peak 243 from c13no.peaks (2.85, 2.85, 58.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HA LEU 66 + HA LEU 66 OK 91 91 - 100 Peak 244 from c13no.peaks (3.88, 1.40, 16.61 ppm; 3.03 A): 2 out of 12 assignments used, quality = 0.86: * HA ALA 57 + QB ALA 57 OK 78 78 - 100 - 2.1=100 HA ALA 57 + QB ALA 257 OK 37 78 - 48 - 375=13, 2.9/469=7, 2142/2.9=7, ~375=5...(14) HA LEU 79 - QB ALA 257 lone 4 82 - 5 - HA LEU 79 - QB ALA 57 lone 4 82 - 5 - HA THR 64 - QB ALA 257 lone 3 51 - 6 - ~664=2, 653/3.5=1 HD3 PRO 37 - QB ALA 257 lone 2 67 - 4 - HD2 PRO 37 - QB ALA 257 lone 2 67 - 4 - HD3 PRO 37 - QB ALA 57 lone 2 67 - 3 - HD2 PRO 37 - QB ALA 57 lone 2 67 - 3 - HA THR 64 - QB ALA 57 lone 1 51 - 3 - HB3 SER 88 - QB ALA 257 lone 0 90 - 1 - HB3 SER 88 - QB ALA 57 lone 0 90 - 1 - Peak 245 from c13no.peaks (1.40, 1.40, 16.61 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QB ALA 57 + QB ALA 57 OK 91 91 - 100 Peak 246 from c13no.peaks (2.93, 4.72, 57.63 ppm; 3.77 A): 4 out of 10 assignments used, quality = 0.93: * HB2 TYR 59 + HA TYR 59 OK 68 68 - 100 - 2.9=100 HB2 TYR 59 + HA TYR 259 OK 46 68 - 69 - 2287/3.7=9, 1777=9, 2291/3.0=9, 1.8/1396=8...(28) HD2 ARG 58 + HA TYR 59 OK 38 84 - 45 - 8.0=11, ~817=6, 814/3.0=5, ~2362=4...(17) HD2 ARG 58 + HA TYR 259 OK 34 84 - 41 - ~817=5, 1773/3.0=5, 814/3.0=4, ~2362=4...(19) HB2 CYS 53 - HA TYR 259 OK 26 98 - 26 - 88/3.7=6, 1773/3.0=5, 2242/8.3=2, 2243/6.4=2...(10) HB3 ASP 62 - HA TYR 259 OK 25 99 - 26 - 1773/3.0=5, 88/3.7=4, 3.8/887=3, 814/3.0=2...(11) HB2 CYS 53 - HA TYR 59 OK 25 98 - 25 - 88/3.7=5, 1773/2.9=5, 2243/5.8=3, 2242/8.3=2...(9) HB3 ASP 62 - HA TYR 59 OK 22 99 - 23 - 1773/2.9=4, 88/3.7=4, 3.8/887=3, 814/3.0=2...(8) HB3 HIS 69 - HA TYR 259 lone 6 68 - 10 - 1.8/1396=1, 1419/3.0=1, ~2484=1 HB3 HIS 69 - HA TYR 59 lone 6 68 - 9 - 1419/2.9=1, 1.8/1396=1, ~2484=1 Peak 247 from c13no.peaks (2.90, 4.40, 57.69 ppm; 3.47 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB3 ASP 74 - HA ASP 74 Peak 248 from c13no.peaks (2.74, 4.40, 57.68 ppm; 3.72 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB2 ASP 74 - HA ASP 74 Peak 249 from c13no.peaks (3.20, 4.22, 57.59 ppm; 4.35 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HD3 ARG 94 - HA ARG 94 Peak 250 from c13no.peaks (4.03, 4.20, 57.63 ppm; 3.81 A): 0 out of 0 assignments used, low quality = 0.00: Peak 251 from c13no.peaks (1.86, 4.22, 57.65 ppm; 3.26 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB3 ARG 94 - HA ARG 94 Peak 252 from c13no.peaks (1.72, 4.21, 57.64 ppm; 4.16 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HG3 ARG 94 - HA ARG 94 Peak 253 from c13no.peaks (3.87, 3.87, 57.65 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HA LEU 79 + HA LEU 79 OK 94 94 - 100 Peak 254 from c13no.peaks (1.60, 3.87, 57.67 ppm; 3.76 A): 2 out of 14 assignments used, quality = 0.99: * HB3 LEU 79 + HA LEU 79 OK 92 92 - 100 - 3.0=100 HB3 LEU 79 + HA LEU 279 OK 83 92 - 90 - 528=15, 3.1/258=12, 1.8/531=11, 1124/2.9=10...(36) HB2 LEU 82 - HA LEU 79 OK 40 89 - 45 - 3.0/2174=11, 1.8/1679=8, 1678=8, 3.1/2175=8...(12) HB2 LEU 82 - HA LEU 279 OK 40 89 - 45 - 3.0/2174=10, 1.8/1679=8, 1678=8, 3.1/2175=7...(13) HB2 ARG 52 - HA LEU 279 lone 9 92 - 10 - 1201/2.9=2, ~1202=1 HB2 ARG 52 - HA LEU 79 lone 9 92 - 9 - 1201/3.0=1 HG LEU 50 - HA LEU 279 lone 5 69 - 7 - 2.1/1680=3 HG LEU 50 - HA LEU 79 lone 5 69 - 7 - 2.1/1680=3 HB2 PRO 46 - HA LEU 279 lone 2 62 - 3 - HB2 PRO 46 - HA LEU 79 lone 2 62 - 3 - HD2 LYS 76 - HA LEU 279 lone 2 60 - 3 - 6.1/2168=1 HD2 LYS 76 - HA LEU 79 lone 2 60 - 3 - HG2 LYS 67 - HA LEU 279 lone 1 48 - 2 - HG2 LYS 67 - HA LEU 79 lone 1 48 - 2 - Peak 255 from c13no.peaks (1.45, 3.87, 57.68 ppm; 3.79 A): 2 out of 22 assignments used, quality = 0.98: * HB2 LEU 79 + HA LEU 79 OK 91 91 - 100 - 3.0=100 HB2 LEU 79 + HA LEU 279 OK 82 91 - 90 - 531=14, 3.1/258=13, 1.8/528=12, 1124/2.9=11...(35) HG2 ARG 78 - HA LEU 79 OK 34 81 - 42 - 6.7=18, ~582=4, 2200/6.4=3, ~2334=3...(13) HG2 ARG 78 - HA LEU 279 OK 34 81 - 42 - 5.2/583=5, ~582=3, 7.4/258=3, 7.4/257=3...(23) HG2 LYS 80 - HA LEU 79 OK 22 70 - 31 - 7.6=12, 1556/3.6=3, 7.5/258=3, 2.9/635=3...(10) HG2 LYS 80 - HA LEU 279 OK 20 70 - 29 - 4.6/2168=6, 7.5/258=3, 7.5/257=3, 2.9/635=2...(13) HG3 LYS 80 - HA LEU 79 OK 18 59 - 30 - 7.6=12, 7.5/258=3, 1556/3.6=3, 2.9/635=3...(9) HG3 LYS 80 - HA LEU 279 OK 17 59 - 28 - 4.6/2168=6, 7.5/258=3, 7.5/257=3, 2.9/635=2...(12) HB3 ARG 52 - HA LEU 279 lone 9 86 - 10 - 1202/2.9=2, 1.8/254=1 HB3 ARG 52 - HA LEU 79 lone 8 86 - 9 - 1202/3.0=2, 1.8/254=1 HG2 LYS 77 - HA LEU 79 lone 6 64 - 10 - ~579=3, 844/8.6=2, 772/6.4=1, ~581=1 HG2 LYS 77 - HA LEU 279 lone 6 64 - 9 - ~579=2, 8.3/583=1 QB ALA 39 - HA LEU 279 lone 5 61 - 8 - 2.9/2169=1 QB ALA 39 - HA LEU 79 lone 5 61 - 7 - 2.9/2169=1 QB ALA 55 - HA LEU 279 lone 4 74 - 6 - QB ALA 55 - HA LEU 79 lone 4 74 - 5 - HG3 LYS 67 - HA LEU 279 lone 1 59 - 2 - HG3 LYS 67 - HA LEU 79 lone 1 59 - 2 - QB ALA 92 - HA LEU 279 lone 1 84 - 1 - QB ALA 92 - HA LEU 79 lone 1 84 - 1 - QB ALA 96 - HA LEU 279 lone 1 59 - 2 - QB ALA 96 - HA LEU 79 lone 1 59 - 2 - Peak 256 from c13no.peaks (1.35, 3.87, 57.69 ppm; 4.13 A): 2 out of 8 assignments used, quality = 0.98: * HG LEU 79 + HA LEU 79 OK 91 91 - 100 - 3.7=100 HG LEU 79 + HA LEU 279 OK 83 91 - 91 - 2.1/258=18, 2.1/257=14, 1108/2.9=13, 1107/2.9=13...(28) HG3 ARG 58 - HA LEU 279 OK 18 90 - 20 - 550/3.6=3, 1263=3, 1107/2.9=3, 1108/2.9=2...(7) HG3 ARG 58 - HA LEU 79 OK 18 90 - 20 - 550/3.6=3, 1263=3, 1107/3.0=2, 1108/3.0=2...(7) HB3 ARG 58 - HA LEU 279 poor 8 61 - 12 - 3.0/1263=2, 1107/2.9=1, 585/3.0=1, 1108/2.9=1...(6) HB3 ARG 58 - HA LEU 79 poor 7 61 - 12 - 3.0/1263=2, 1107/3.0=1, 585/3.0=1, 1108/3.0=1 HG2 ARG 94 - HA LEU 279 lone 2 71 - 3 - HG2 ARG 94 - HA LEU 79 lone 2 71 - 3 - Peak 257 from c13no.peaks (0.74, 3.87, 57.68 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.99: * QD2 LEU 79 + HA LEU 79 OK 92 92 - 100 - 4.0=100 QD2 LEU 79 + HA LEU 279 OK 85 92 - 93 - 2.1/258=19, 529/2.9=15, 532/2.9=15, 587/3.0=14...(29) QD2 LEU 66 - HA LEU 279 OK 11 76 - 14 - 548/3.6=3, 532/2.9=2, 529/2.9=2, 1264/3.7=1...(6) QD2 LEU 66 - HA LEU 79 OK 10 76 - 13 - 548/3.6=3, 532/3.0=2, 529/3.0=2, 1264/3.7=1...(6) Peak 258 from c13no.peaks (0.63, 3.87, 57.69 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.96: * QD1 LEU 79 + HA LEU 79 OK 81 89 - 91 - 4.0=82, 1337/3.0=12, 586/3.0=12, ~587=7...(15) QD1 LEU 79 + HA LEU 279 OK 77 89 - 86 - 939=19, 2.1/257=12, 586/3.0=11, 1106/2.9=11...(27) QD2 LEU 45 - HA LEU 279 lone 7 84 - 8 - 530/2.9=1, 3.1/2175=1, 1106/2.9=1 QD2 LEU 45 - HA LEU 79 lone 6 84 - 8 - 530/3.0=1, 3.1/2175=1, 1106/3.0=1 Peak 260 from c13no.peaks (2.56, 4.74, 57.37 ppm; 4.04 A): 4 out of 12 assignments used, quality = 0.69: * HB3 TYR 59 + HA TYR 59 OK 35 35 - 100 - 2.9=100 HB3 TYR 59 + HA TYR 259 OK 24 35 - 70 - 1778=8, 1.8/1777=8, 2293/3.0=8, 1774/3.0=7...(30) HB2 PHE 60 + HA TYR 59 OK 23 35 - 66 - 5.7=35, 304/3.6=7, 1774/2.9=5, 812/3.0=5...(18) HB2 PHE 60 + HA TYR 259 OK 20 35 - 59 - 2273/6.2=6, 1698/5.8=6, 1774/3.0=5, 304/3.6=5...(28) HB3 ASP 44 - HA TYR 259 poor 7 32 - 22 - ~1822=9, 2293/3.0=3, 1778=2, 89/3.7=2...(7) HB3 ASP 44 - HA TYR 59 poor 7 32 - 21 - ~1822=8, 812/3.0=3, 1778=2, 89/3.7=2...(7) HB2 HIS 69 - HA TYR 259 poor 5 34 - 15 - 1946/8.3=3, 2484/3.0=2, 89/3.7=2, ~1419=1...(6) HB2 HIS 69 - HA TYR 59 poor 5 34 - 15 - 1946/8.3=3, 2484/2.9=2, 89/3.7=1, ~1419=1 HG3 GLN 81 - HA TYR 259 lone 2 35 - 5 - HG3 GLN 81 - HA TYR 59 lone 2 35 - 5 - HG2 GLU 91 - HA TYR 259 lone 0 33 - 1 - HG2 GLU 91 - HA TYR 59 lone 0 33 - 1 - Peak 262 from c13no.peaks (4.22, 4.23, 57.38 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HA ARG 94 + HA ARG 94 OK 89 89 - 100 HA GLN 89 + HA GLN 89 OK 88 88 - 100 Peak 263 from c13no.peaks (2.39, 4.24, 57.44 ppm; 3.58 A): 2 out of 16 assignments used, quality = 0.94: HG2 GLN 89 + HA GLN 89 OK 75 86 - 87 - 4.0=72, 2565/3.0=12, 5.2/2340=9, 1.8/2563=8...(11) * HG3 GLN 89 + HA GLN 89 OK 75 86 - 87 - 4.0=72, 2565/3.0=12, 5.2/2340=9, 1.8/2563=8...(11) HG3 GLN 89 - HA GLN 289 OK 21 86 - 25 - 2563=3, 3.0/2432=3, 65/3.0=3, 1.8/2563=3...(12) HG2 GLN 89 - HA GLN 289 OK 21 86 - 25 - 2563=3, 3.0/2432=3, 65/3.0=3, 1.8/2563=3...(12) HG2 GLN 81 - HA GLN 289 lone 7 85 - 8 - 3.0/264=3, 5.0/2422=1, 2563=1 HG2 GLN 81 - HA GLN 89 lone 6 85 - 7 - 3.0/264=3, 5.0/2422=1, 2563=1 HG2 GLN 81 - HA ARG 94 lone 6 62 - 9 - 298/6.2=3, 3.0/264=3, 2563=1, 5.0/2422=1 HG2 GLN 81 - HA ARG 294 lone 5 62 - 9 - 298/6.4=3, 3.0/264=3, 2563=1, 5.0/2422=1 HG2 GLN 89 - HA ARG 94 lone 3 63 - 5 - HG3 GLN 89 - HA ARG 94 lone 3 63 - 5 - HB3 ASP 42 - HA GLN 289 lone 3 88 - 3 - HB3 ASP 42 - HA GLN 89 lone 3 88 - 3 - HG3 GLN 89 - HA ARG 294 lone 3 63 - 4 - HG2 GLN 89 - HA ARG 294 lone 3 63 - 4 - HB3 ASP 42 - HA ARG 94 lone 0 65 - 1 - HB3 ASP 42 - HA ARG 294 lone 0 65 - 1 - Peak 264 from c13no.peaks (2.23, 4.24, 57.35 ppm; 4.01 A): 0 out of 12 assignments used, low quality = 0.00: HB3 PRO 86 - HA GLN 89 lone 7 95 - 7 - 6.6/77=3, 6.5/2421=3 HB3 GLN 81 - HA GLN 289 lone 5 93 - 5 - 3.9/2422=2 HB3 GLN 81 - HA GLN 89 lone 5 93 - 5 - 3.9/2422=2 HB3 PRO 86 - HA GLN 289 lone 5 95 - 5 - 6.6/77=2 HB3 GLN 81 - HA ARG 94 lone 5 72 - 7 - 3.9/2422=2, ~174=1, 1472/5.4=1 HB3 GLN 81 - HA ARG 294 lone 5 72 - 7 - 3.9/2422=2, ~174=1, 1472/5.3=1 HB3 PRO 46 - HA ARG 294 lone 3 75 - 4 - HB3 PRO 46 - HA ARG 94 lone 3 75 - 4 - HB3 PRO 46 - HA GLN 289 lone 2 96 - 2 - HB3 PRO 46 - HA GLN 89 lone 2 96 - 2 - HB3 PRO 86 - HA ARG 294 lone 1 74 - 1 - HB3 PRO 86 - HA ARG 94 lone 1 74 - 1 - Peak 266 from c13no.peaks (1.61, 4.21, 57.52 ppm; 3.60 A): 0 out of 28 assignments used, low quality = 0.00: HB2 LEU 82 - HA ARG 294 lone 6 59 - 9 - 1673/2.9=6, 1673/6.9=2 HB2 LEU 82 - HA ARG 94 lone 5 59 - 9 - 1673/3.0=6, 1673/7.0=2 HB2 ARG 52 - HA ARG 294 lone 5 68 - 7 - 60/3.6=3, 177/2.9=2 HB2 ARG 52 - HA ARG 94 lone 5 68 - 7 - 60/3.6=3, 177/3.0=2 HB3 LEU 79 - HA ARG 294 lone 4 66 - 6 - 177/2.9=3 HB3 LEU 79 - HA ARG 94 lone 4 66 - 6 - 177/3.0=3 HG2 LYS 67 - HA ARG 294 lone 3 43 - 7 - 5.0/2422=2, 60/3.6=2 HG2 LYS 67 - HA ARG 94 lone 3 43 - 7 - 5.0/2422=2, 60/3.6=2 HB2 PRO 46 - HA ARG 294 lone 2 53 - 4 - 177/2.9=1 HB2 PRO 46 - HA ARG 94 lone 2 53 - 4 - 177/3.0=1 HB2 LEU 82 - HA GLN 289 lone 1 49 - 3 - 1675/3.6=2 HB2 LEU 82 - HA GLN 89 lone 1 49 - 3 - 1675/3.6=2 HD2 LYS 76 - HA ARG 294 lone 1 51 - 2 - HD2 LYS 76 - HA ARG 94 lone 1 51 - 2 - HB2 PRO 46 - HA GLN 289 lone 1 44 - 1 - HB2 PRO 46 - HA GLN 89 lone 1 44 - 1 - HB3 LEU 79 - HA GLN 289 lone 0 56 - 1 - HB3 LEU 79 - HA GLN 89 lone 0 56 - 1 - HG2 LYS 67 - HA GLN 89 lone 0 35 - 1 - HG2 LYS 67 - HA GLN 289 lone 0 35 - 1 - HG LEU 50 - HA ARG 94 lone 0 37 - 1 - HG LEU 50 - HA ARG 294 lone 0 37 - 1 - HB2 ARG 52 - HA GLN 289 lone 0 58 - 1 - HB2 ARG 52 - HA GLN 89 lone 0 58 - 1 - HD2 LYS 76 - HA GLN 289 lone 0 43 - 0 - HD2 LYS 76 - HA GLN 89 lone 0 43 - 0 - HG LEU 50 - HA GLN 289 lone 0 31 - 0 - HG LEU 50 - HA GLN 89 lone 0 31 - 0 - Peak 270 from c13no.peaks (3.11, 3.81, 57.10 ppm; 3.57 A): 4 out of 4 assignments used, quality = 0.89: * HB3 PHE 70 + HA PHE 70 OK 74 74 - 100 - 3.0=100 HB3 PHE 70 + HA PHE 270 OK 47 74 - 63 - 2.4/1512=13, 566=9, 1511/2.9=9, 1508/3.7=8...(21) HB3 PHE 60 + HA PHE 270 OK 11 66 - 17 - 1742/3.6=8, 237/2.9=2, 270/3.7=2, 1742/1513=1 HB3 PHE 60 + HA PHE 70 OK 10 66 - 15 - 1742/3.6=7, 237/3.0=2, 270/3.7=2 Peak 273 from c13no.peaks (2.75, 4.34, 56.90 ppm; 3.85 A): 2 out of 12 assignments used, quality = 0.91: * HB2 ASN 65 + HA ASN 65 OK 83 83 - 100 - 3.0=100 HB2 ASN 65 + HA ASN 265 OK 45 83 - 55 - 555=10, 416/3.0=10, 718/3.6=6, 1.8/1542=6...(19) HB3 ASN 38 - HA ASN 65 poor 8 56 - 15 - 5.8/155=3, 1.8/1137=3, 555=2, ~412=1 HG3 GLU 93 - HA ASN 265 lone 8 94 - 9 - 3.0/699=8 HB3 ASN 38 - HA ASN 265 poor 8 56 - 14 - 5.8/155=3, 1.8/1137=3, 555=2, ~412=1 HB3 CYS 53 - HA ASN 65 poor 7 66 - 10 - 2239/6.3=4, 7.1/905=2, 2238/6.5=2, 7.1/1366=2 HB3 CYS 53 - HA ASN 265 poor 7 66 - 10 - 2239/6.6=3, 7.1/905=2, 7.1/1366=2, 2238/6.6=2 HB2 ASP 44 - HA ASN 265 lone 3 87 - 3 - HB2 ASP 44 - HA ASN 65 lone 3 87 - 3 - HG3 GLU 93 - HA ASN 65 lone 3 94 - 3 - 3.0/699=2 HB2 ASP 74 - HA ASN 265 lone 2 87 - 2 - HB2 ASP 74 - HA ASN 65 lone 2 87 - 2 - Peak 274 from c13no.peaks (4.28, 4.28, 56.71 ppm; diagonal): 1 out of 1 assignment used, quality = 0.74: * HA GLU 40 + HA GLU 40 OK 74 74 - 100 Peak 275 from c13no.peaks (3.02, 4.29, 56.67 ppm; 4.37 A): 0 out of 4 assignments used, low quality = 0.00: HD3 ARG 52 - HA GLU 240 lone 3 84 - 4 - 3.6/280=2 HD3 ARG 52 - HA GLU 40 lone 3 84 - 3 - 3.6/280=1 HB3 TYR 87 - HA GLU 240 lone 3 69 - 4 - HB3 TYR 87 - HA GLU 40 lone 3 69 - 4 - Peak 276 from c13no.peaks (2.30, 4.30, 56.78 ppm; 3.55 A): 0 out of 6 assignments used, low quality = 0.41: HG2 GLU 93 - HA GLU 240 OK 19 86 - 22 - 568=10, 571/3.0=6, 3.0/277=4, 1841/3.0=1 HG2 GLU 93 - HA GLU 40 OK 17 86 - 20 - 568=9, 571/3.0=5, 3.0/277=4, 1841/3.0=1 HB2 PRO 37 - HA GLU 40 OK 12 76 - 16 - 1.8/278=2, 2.3/2050=2, ~277=2, 123/6.2=2...(8) HB2 PRO 37 - HA GLU 240 poor 9 76 - 12 - 1.8/278=2, 2.3/2050=1, 123/6.2=1, ~277=1 HG3 GLU 85 - HA GLU 40 lone 7 74 - 9 - 568=4, 571/3.0=2 HG3 GLU 85 - HA GLU 240 lone 7 74 - 9 - 568=4, 571/3.0=2 Peak 277 from c13no.peaks (2.06, 4.30, 56.81 ppm; 3.12 A): 0 out of 10 assignments used, low quality = 0.00: HG3 PRO 46 - HA GLU 40 lone 7 77 - 9 - 2.3/1540=5, ~275=3 HG3 PRO 46 - HA GLU 240 lone 7 77 - 9 - 2.3/1540=5, ~275=3 HB3 GLU 93 - HA GLU 240 lone 6 77 - 8 - 3.0/276=5, ~571=1 HB3 GLU 93 - HA GLU 40 lone 6 77 - 7 - 3.0/276=5 HB3 PRO 43 - HA GLU 40 poor 5 40 - 12 - 1.8/627=3, 3.0/406=3, 2441=2, 3.0/397=1 HB3 PRO 43 - HA GLU 240 poor 4 40 - 11 - 1.8/627=2, 3.0/406=2, 2441=2, 3.0/397=1 HG3 ARG 78 - HA GLU 240 lone 4 44 - 10 - 3.0/1540=3, 2050=2 HG3 ARG 78 - HA GLU 40 lone 4 44 - 9 - 3.0/1540=3, 2050=2 HB3 GLU 91 - HA GLU 240 lone 1 48 - 1 - HB3 GLU 91 - HA GLU 40 lone 1 48 - 1 - Peak 278 from c13no.peaks (1.97, 4.28, 56.82 ppm; 3.41 A): 2 out of 14 assignments used, quality = 0.50: * HB3 GLU 40 + HA GLU 40 OK 43 43 - 100 - 3.0=100 HB3 GLU 40 + HA GLU 240 OK 13 43 - 31 - 3.0/1532=4, 277/3.0=4, ~2350=3, 934/3.6=3...(14) HB3 PRO 37 - HA GLU 40 poor 9 59 - 16 - 1.8/276=4, 277/3.0=2, 2.3/2050=2, 7.2/280=1...(6) HB3 PRO 37 - HA GLU 240 poor 7 59 - 12 - 1.8/276=3, 2.3/2050=1, 277/3.0=1, 934/3.6=1 HB3 ARG 78 - HA GLU 240 lone 5 59 - 9 - 3.0/277=2, 3.0/280=2, ~272=1, 3.7/1540=1 HB3 ARG 78 - HA GLU 40 lone 5 59 - 8 - 3.0/277=2, 3.0/280=1, ~272=1, 3.7/1540=1 HG2 PRO 43 - HA GLU 40 poor 4 36 - 12 - 2.3/406=4, 2.3/2441=3, 2.3/627=3, 2.3/397=2 HG2 PRO 43 - HA GLU 240 poor 4 36 - 11 - 2.3/406=3, 2.3/2441=2, 2.3/627=2, 2.3/397=1 HB ILE 61 - HA GLU 240 lone 3 46 - 7 - 3.0/279=2 HB ILE 61 - HA GLU 40 lone 3 46 - 7 - 3.0/279=2 HG3 PRO 46 - HA GLU 40 lone 3 30 - 8 - ~275=3, 2.3/1540=2 HG3 PRO 46 - HA GLU 240 lone 3 30 - 8 - ~275=3, 2.3/1540=2 HB2 LYS 73 - HA GLU 240 lone 0 43 - 1 - HB2 LYS 73 - HA GLU 40 lone 0 43 - 1 - Peak 279 from c13no.peaks (1.47, 4.28, 56.69 ppm; 3.77 A): 0 out of 16 assignments used, low quality = 0.00: HG12 ILE 61 - HA GLU 240 lone 7 74 - 9 - 1224/3.0=2, 1585/6.2=1 HG12 ILE 61 - HA GLU 40 lone 7 74 - 9 - 1224/3.0=2, 1585/6.2=1 HG3 LYS 80 - HA GLU 40 lone 6 87 - 7 - 867=2, 1.8/867=2, 3.0/727=1 HG2 LYS 80 - HA GLU 40 lone 6 86 - 7 - 867=2, 1.8/867=2, 3.0/727=1 HG3 LYS 80 - HA GLU 240 lone 6 87 - 7 - 867=2, 1.8/867=2, 3.0/727=1 HG2 LYS 80 - HA GLU 240 lone 6 86 - 7 - 867=2, 1.8/867=2, 3.0/727=1 HD2 LYS 80 - HA GLU 40 lone 4 86 - 5 - 1.8/727=2, 3.0/867=1, 3.0/867=1 HD2 LYS 80 - HA GLU 240 lone 4 86 - 5 - 1.8/727=2, 3.0/867=1, 3.0/867=1 QB ALA 96 - HA GLU 240 lone 4 87 - 5 - 2.9/124=3, 3.6/381=1 QB ALA 96 - HA GLU 40 lone 4 87 - 5 - 2.9/124=3, 3.6/381=1 QB ALA 92 - HA GLU 240 lone 4 78 - 5 - 6.4/568=2 QB ALA 92 - HA GLU 40 lone 3 78 - 4 - 6.4/568=2 HG3 LYS 67 - HA GLU 40 lone 2 87 - 3 - HG3 LYS 67 - HA GLU 240 lone 2 87 - 3 - HB2 LEU 79 - HA GLU 240 lone 1 55 - 3 - HB2 LEU 79 - HA GLU 40 lone 1 55 - 2 - Peak 280 from c13no.peaks (1.44, 4.28, 56.71 ppm; 3.77 A): 4 out of 22 assignments used, quality = 0.66: QB ALA 39 + HA GLU 40 OK 44 63 - 71 - 5.0=44, 1562/3.0=15, ~2315=11, ~276=7...(12) QB ALA 39 + HA GLU 240 OK 23 63 - 37 - 1562/3.0=6, ~276=4, 152=3, ~2315=3...(15) HG2 ARG 78 + HA GLU 240 OK 11 79 - 13 - 1.8/2050=3, 273/3.0=2, 3.0/1540=2, 3.0/278=1 HG2 ARG 78 + HA GLU 40 OK 10 79 - 13 - 1.8/2050=2, 273/3.0=2, 3.0/1540=2, 3.0/278=1 HB3 ARG 52 - HA GLU 240 poor 9 83 - 11 - 3.6/275=6, 1868/8.2=2 HG2 LYS 77 - HA GLU 240 poor 7 65 - 12 - 1931=6, 273/3.0=1, 1931/5.4=1 HG2 LYS 77 - HA GLU 40 poor 7 65 - 11 - 1931=6, 273/3.0=1, 1931/5.4=1 HB3 ARG 52 - HA GLU 40 lone 6 83 - 7 - 3.6/275=5 HG2 LYS 80 - HA GLU 40 lone 4 58 - 6 - 1.8/867=2, 867=2, 3.0/727=1 QB ALA 92 - HA GLU 240 lone 3 74 - 5 - 6.4/568=2 HG2 LYS 80 - HA GLU 240 lone 3 58 - 6 - 1.8/867=2, 867=2, 3.0/727=1 QB ALA 92 - HA GLU 40 lone 3 74 - 4 - 6.4/568=2 HB2 LEU 79 - HA GLU 240 lone 3 85 - 4 - HB2 LEU 79 - HA GLU 40 lone 3 85 - 4 - HG3 LYS 80 - HA GLU 40 lone 3 47 - 6 - 1.8/867=2, 867=2, 3.0/727=1 HG3 LYS 80 - HA GLU 240 lone 3 47 - 6 - 1.8/867=2, 867=2, 3.0/727=1 QB ALA 96 - HA GLU 240 lone 2 47 - 5 - 2.9/124=3, 3.6/381=1 QB ALA 96 - HA GLU 40 lone 2 47 - 5 - 2.9/124=3, 3.6/381=1 QB ALA 55 - HA GLU 240 lone 2 74 - 2 - QB ALA 55 - HA GLU 40 lone 2 74 - 2 - HG3 LYS 67 - HA GLU 40 lone 1 47 - 3 - HG3 LYS 67 - HA GLU 240 lone 1 47 - 3 - Peak 285 from c13no.peaks (4.34, 4.34, 56.43 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 286 from c13no.peaks (2.44, 4.34, 56.40 ppm; 4.34 A): 0 out of 0 assignments used, low quality = 0.00: Peak 287 from c13no.peaks (1.84, 4.32, 56.44 ppm; 2.97 A): 0 out of 10 assignments used, low quality = 0.00: HB3 LEU 66 - HA GLU 240 lone 2 33 - 6 - 272/3.0=2, 4.1/723=1, 4.2/576=1 HB3 LEU 66 - HA GLU 40 lone 2 33 - 6 - 272/3.0=2, 4.1/723=1, 4.2/576=1 HB3 LEU 54 - HA GLU 240 lone 1 42 - 2 - 272/3.0=1 HB3 LEU 54 - HA GLU 40 lone 1 42 - 2 - 272/3.0=1 HG3 ARG 71 - HA GLU 240 lone 1 49 - 2 - HG3 ARG 71 - HA GLU 40 lone 1 49 - 2 - HB3 ARG 71 - HA GLU 240 lone 1 36 - 2 - 272/3.0=1 HB3 ARG 71 - HA GLU 40 lone 1 36 - 2 - 272/3.0=1 HB3 ARG 94 - HA GLU 240 lone 0 32 - 1 - HB3 ARG 94 - HA GLU 40 lone 0 32 - 1 - Peak 288 from c13no.peaks (1.78, 4.32, 56.40 ppm; 3.07 A): 0 out of 6 assignments used, low quality = 0.00: HB3 LEU 82 - HA GLU 240 poor 5 44 - 12 - 1.8/1676=7, 1677=3, 1677/5.4=1 HB3 LEU 82 - HA GLU 40 poor 5 44 - 12 - 1.8/1676=6, 1677=3, 1677/5.4=1 HG LEU 82 - HA GLU 240 lone 2 30 - 8 - 3.0/1676=5, 3.0/1677=3 HG LEU 82 - HA GLU 40 lone 2 30 - 8 - 3.0/1676=5, 3.0/1677=3 HD3 LYS 73 - HA GLU 40 lone 0 50 - 0 - HD3 LYS 73 - HA GLU 240 lone 0 50 - 0 - Peak 289 from c13no.peaks (2.18, 4.28, 56.52 ppm; 3.91 A): 2 out of 6 assignments used, quality = 0.93: * HG3 GLU 40 + HA GLU 40 OK 89 89 - 100 - 3.9=100 HG3 GLU 40 + HA GLU 240 OK 31 89 - 35 - 1532=8, 1842/3.0=8, 3.0/2351=5, 1860/3.6=4...(11) HB VAL 84 - HA GLU 40 lone 2 83 - 2 - HB VAL 84 - HA GLU 240 lone 2 83 - 2 - HB3 MET 98 - HA GLU 240 lone 1 76 - 1 - HB3 MET 98 - HA GLU 40 lone 1 76 - 1 - Peak 293 from c13no.peaks (3.10, 4.93, 56.03 ppm; 3.49 A): 0 out of 0 assignments used, low quality = 0.00: Peak 294 from c13no.peaks (3.11, 4.82, 55.96 ppm; 4.94 A): 0 out of 0 assignments used, low quality = 0.00: Peak 298 from c13no.peaks (3.10, 4.65, 56.05 ppm; 2.72 A): 0 out of 0 assignments used, low quality = 0.00: Peak 299 from c13no.peaks (3.04, 4.65, 56.02 ppm; 3.11 A): 0 out of 0 assignments used, low quality = 0.00: Peak 301 from c13no.peaks (2.18, 4.54, 55.96 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.91: * HB3 MET 98 + HA MET 98 OK 91 91 - 100 - 3.0=100 HB3 MET 98 - HA MET 298 lone 6 91 - 6 - 269/3.0=2 HB VAL 84 - HA MET 298 lone 3 95 - 3 - HB VAL 84 - HA MET 98 lone 3 95 - 3 - HG3 GLU 40 - HA MET 298 lone 1 97 - 1 - HG3 GLU 40 - HA MET 98 lone 1 97 - 1 - Peak 302 from c13no.peaks (3.17, 4.48, 56.13 ppm; 4.60 A): 0 out of 0 assignments used, low quality = 0.00: Peak 303 from c13no.peaks (3.10, 4.48, 56.10 ppm; 4.65 A): 0 out of 0 assignments used, low quality = 0.00: Peak 304 from c13no.peaks (3.21, 4.35, 56.26 ppm; 3.75 A): 0 out of 0 assignments used, low quality = 0.00: Peak 305 from c13no.peaks (1.63, 4.34, 56.18 ppm; 3.03 A): 0 out of 0 assignments used, low quality = 0.00: Peak 313 from c13no.peaks (4.14, 4.15, 55.82 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HA ALA 55 + HA ALA 55 OK 93 93 - 100 HA LEU 50 + HA LEU 50 OK 88 88 - 100 Peak 314 from c13no.peaks (1.58, 4.14, 55.83 ppm; 4.10 A): 2 out of 20 assignments used, quality = 0.99: * HG LEU 50 + HA LEU 50 OK 90 90 - 100 - 3.7=100 HG LEU 50 + HA LEU 250 OK 85 90 - 94 - 2.1/319=21, 797=14, 1272/2.9=14, 592/3.0=14...(34) HB2 ARG 52 - HA LEU 250 OK 23 68 - 34 - ~602=5, 2652/6.9=4, 434/3.6=4, 592/3.0=3...(14) HB2 ARG 52 - HA LEU 50 OK 23 68 - 34 - 8.2=12, 6.8/428=4, ~602=4, 738/6.9=3...(9) HG LEU 50 - HA ALA 55 OK 12 99 - 12 - 2.1/319=2, 797=2, 2.9/316=1, 2.9/317=1...(6) HG LEU 50 - HA ALA 255 OK 12 99 - 12 - 2.1/319=2, 797=2, 2.9/316=1, 2.1/1343=1...(6) HB2 LEU 82 - HA LEU 250 lone 8 87 - 10 - 2464/2.9=1, 1269/3.9=1 HB2 LEU 82 - HA LEU 50 lone 8 87 - 10 - 2464/3.0=1, 1269/3.9=1 HB2 ARG 52 - HA ALA 55 poor 8 78 - 10 - 756/8.8=2, 7.9/394=1 HB2 LEU 82 - HA ALA 55 lone 7 96 - 7 - 3.1/2528=1, 479/6.8=1 HB2 LEU 82 - HA ALA 255 lone 6 96 - 7 - 3.1/2528=1, 479/6.9=1 HB2 ARG 52 - HA ALA 255 lone 6 78 - 8 - 1201/2.1=1, 7.9/394=1 HB3 LEU 79 - HA LEU 50 lone 5 76 - 6 - HB3 LEU 79 - HA LEU 250 lone 5 76 - 6 - HB3 LEU 79 - HA ALA 55 lone 5 86 - 5 - HB3 LEU 79 - HA ALA 255 lone 5 86 - 5 - HG3 LYS 77 - HA ALA 55 lone 2 89 - 2 - HG3 LYS 77 - HA ALA 255 lone 2 89 - 2 - HG3 LYS 77 - HA LEU 250 lone 2 79 - 2 - HG3 LYS 77 - HA LEU 50 lone 2 79 - 2 - Peak 316 from c13no.peaks (1.30, 4.14, 55.86 ppm; 3.64 A): 2 out of 12 assignments used, quality = 0.95: HB3 LEU 50 + HA LEU 50 OK 81 81 - 100 - 3.0=100 HB3 LEU 50 + HA LEU 250 OK 73 81 - 90 - 3.1/319=15, 1.8/317=12, 1258/2.9=11, 2462=11...(42) HG LEU 45 - HA LEU 250 OK 14 87 - 16 - 1341/3.9=2, ~833=2, 3.0/317=2, ~1010=1...(8) HG LEU 45 - HA LEU 50 OK 14 87 - 16 - 1341/3.9=2, 3.0/317=2, ~833=2, ~1010=1...(9) HG13 ILE 61 - HA LEU 250 OK 13 59 - 23 - 4.5/2137=8, 2.1/1266=2, 594/3.0=2, ~2469=1...(8) HG13 ILE 61 - HA LEU 50 OK 13 59 - 22 - 4.5/2137=8, 2.1/1266=2, 594/3.0=2, ~2469=1...(9) HB3 LEU 50 - HA ALA 55 poor 10 87 - 11 - 1.8/317=2, 2462=1, 3.1/319=1, 3.7/595=1 HB3 LEU 50 - HA ALA 255 poor 10 87 - 11 - 1.8/317=2, 2462=2, 3.1/319=1, 3.7/595=1 HG13 ILE 61 - HA ALA 55 lone 1 65 - 2 - HG13 ILE 61 - HA ALA 255 lone 1 65 - 2 - HG LEU 45 - HA ALA 255 lone 1 93 - 1 - HG LEU 45 - HA ALA 55 lone 1 93 - 1 - Peak 317 from c13no.peaks (1.22, 4.14, 55.89 ppm; 3.56 A): 2 out of 12 assignments used, quality = 0.99: * HB2 LEU 50 + HA LEU 50 OK 95 95 - 100 - 3.0=100 HB2 LEU 50 + HA LEU 250 OK 85 95 - 89 - 3.1/319=14, 1258/2.9=11, 1.8/316=11, 2466=10...(41) HB3 LEU 45 - HA LEU 50 OK 15 63 - 23 - 2361/5.0=3, 2465/3.0=3, 1694/5.0=2, 1669/6.3=2...(11) HB3 LEU 45 - HA LEU 250 OK 15 63 - 23 - 2361/5.3=3, 2465/2.9=3, 1694/5.3=2, ~1010=2...(12) QG2 THR 68 - HA LEU 250 OK 13 95 - 13 - 1258/2.9=2, 1259/3.9=1, 597/3.0=1, 1340/3.9=1...(6) QG2 THR 68 - HA LEU 50 OK 13 95 - 13 - 1258/3.0=2, 1259/3.9=1, 1274/3.7=1, 1340/3.9=1...(6) HB2 LEU 50 - HA ALA 55 OK 11 98 - 11 - 1.8/316=1, 2466=1, 3.1/319=1, 3.7/595=1 HB2 LEU 50 - HA ALA 255 OK 11 98 - 11 - 1.8/316=1, 2466=1, 3.1/319=1, 3.7/595=1 QG2 THR 68 - HA ALA 55 lone 2 97 - 2 - QG2 THR 68 - HA ALA 255 lone 2 97 - 2 - HB3 LEU 45 - HA ALA 255 lone 1 66 - 1 - HB3 LEU 45 - HA ALA 55 lone 1 66 - 1 - Peak 319 from c13no.peaks (0.79, 4.14, 55.86 ppm; 3.19 A): 2 out of 4 assignments used, quality = 0.90: QD2 LEU 50 + HA LEU 250 OK 71 91 - 78 - 2385=17, 2470/2.9=9, 596/3.0=8, 2472/2.9=8...(30) * QD2 LEU 50 + HA LEU 50 OK 66 91 - 72 - 3.9=56, 596/3.0=9, 2.1/1343=8, 437/3.6=7...(10) QD2 LEU 50 - HA ALA 55 lone 7 97 - 7 - 2385=2 QD2 LEU 50 - HA ALA 255 lone 7 97 - 7 - 2385=2 Peak 320 from c13no.peaks (1.60, 4.35, 55.37 ppm; 3.18 A): 0 out of 0 assignments used, low quality = 0.00: Peak 321 from c13no.peaks (0.93, 4.35, 55.40 ppm; 4.10 A): 0 out of 0 assignments used, low quality = 0.00: Peak 322 from c13no.peaks (0.87, 4.35, 55.38 ppm; 3.21 A): 0 out of 0 assignments used, low quality = 0.00: Peak 324 from c13no.peaks (1.50, 4.33, 55.42 ppm; 3.74 A): 0 out of 0 assignments used, low quality = 0.00: Peak 325 from c13no.peaks (3.95, 0.94, 14.08 ppm; 3.88 A): 2 out of 4 assignments used, quality = 0.95: * HA ILE 61 + QD1 ILE 61 OK 78 85 - 93 - 4.2=81, 3.2/196=13, 3.6/2163=9, 3.0/2165=8...(19) HA ILE 61 + QD1 ILE 261 OK 77 85 - 91 - 191/3.1=13, 3.2/196=13, 1582/2.1=12, 556/3.2=12...(35) HA2 GLY 49 - QD1 ILE 261 OK 20 87 - 23 - 1582/2.1=3, 2632/2.1=3, 191/3.1=2, 556/3.2=2...(11) HA2 GLY 49 - QD1 ILE 61 OK 19 87 - 22 - 1582/2.1=3, 2632/2.1=3, 556/3.2=2, 191/3.1=2...(9) Peak 326 from c13no.peaks (1.99, 0.94, 14.09 ppm; 3.33 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 61 + QD1 ILE 61 OK 100 100 - 100 - 3.2=100 HB ILE 61 + QD1 ILE 261 OK 89 100 - 89 - 2.1/196=14, 559=13, 1155/2.1=11, 192/3.1=10...(44) HB3 GLU 40 - QD1 ILE 261 OK 14 100 - 14 - 1224/2.1=2, 1225/2.1=2, ~1567=1, 192/3.1=1 HB3 GLU 40 - QD1 ILE 61 OK 13 100 - 13 - 1224/2.1=2, 1225/2.1=2, ~1567=1, 192/3.1=1 HG3 PRO 46 - QD1 ILE 261 lone 6 81 - 7 - ~774=2 HG3 PRO 46 - QD1 ILE 61 lone 5 81 - 7 - ~774=2 HB3 PRO 37 - QD1 ILE 261 lone 5 96 - 5 - HB3 PRO 37 - QD1 ILE 61 lone 4 96 - 4 - HB3 GLU 90 - QD1 ILE 261 lone 4 63 - 6 - 4.5/943=2, 3.0/2162=2 HB3 GLU 90 - QD1 ILE 61 lone 4 63 - 6 - 4.5/943=2, 3.0/2162=1 HG3 PRO 43 - QD1 ILE 61 lone 2 60 - 3 - 3.8/2161=2 HG3 PRO 43 - QD1 ILE 261 lone 2 60 - 3 - 3.8/2161=1 Peak 328 from c13no.peaks (1.33, 0.94, 14.07 ppm; 3.21 A): 2 out of 14 assignments used, quality = 1.00: * HG13 ILE 61 + QD1 ILE 61 OK 99 99 - 100 - 2.1=100 HG13 ILE 61 + QD1 ILE 261 OK 84 99 - 84 - 1.8/1153=13, 781=12, 779/2.1=12, 3.2/196=10...(34) HB3 LEU 50 - QD1 ILE 261 OK 21 91 - 23 - 2469=3, 1.8/2471=2, 772/2.1=2, 1666/5.0=1...(10) HB3 LEU 50 - QD1 ILE 61 OK 21 91 - 23 - 2469=3, 1.8/2471=2, 772/2.1=2, 1666/4.6=2...(10) HB3 ARG 58 - QD1 ILE 261 OK 20 100 - 20 - 1100=3, 772/2.1=2, 1156/3.2=2, 194/3.1=2 HB3 ARG 58 - QD1 ILE 61 OK 19 100 - 19 - 1100=3, 772/2.1=2, 1156/3.2=1, 194/3.1=1...(6) HG2 ARG 94 - QD1 ILE 261 lone 8 99 - 8 - ~774=1, 781=1 HG2 ARG 94 - QD1 ILE 61 lone 8 99 - 8 - ~774=1, 781=1 HG3 ARG 58 - QD1 ILE 261 poor 8 59 - 13 - 3.0/1100=2 HG3 ARG 58 - QD1 ILE 61 poor 8 59 - 13 - 3.0/1100=2 HG LEU 45 - QD1 ILE 261 lone 4 84 - 5 - HG LEU 45 - QD1 ILE 61 lone 4 84 - 5 - HG LEU 79 - QD1 ILE 61 lone 0 70 - 1 - HG LEU 79 - QD1 ILE 261 lone 0 70 - 1 - Peak 329 from c13no.peaks (1.03, 0.94, 14.10 ppm; 4.62 A): 4 out of 6 assignments used, quality = 1.00: * QG2 ILE 61 + QD1 ILE 61 OK 100 100 - 100 - 3.1=100 QG2 ILE 61 + QD1 ILE 261 OK 99 100 - 99 - 2.1/326=17, 196=17, 192/3.2=16, 773/2.1=16...(55) HB2 LEU 66 + QD1 ILE 261 OK 61 96 - 63 - 1170=7, 773/2.1=7, 780/2.1=5, 3.0/241=5...(28) HB2 LEU 66 + QD1 ILE 61 OK 60 96 - 62 - 1170=7, 773/2.1=6, 780/2.1=5, 3.0/241=4...(27) QB ALA 95 - QD1 ILE 261 lone 4 93 - 4 - QB ALA 95 - QD1 ILE 61 lone 4 93 - 4 - Peak 330 from c13no.peaks (0.94, 0.94, 14.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + QD1 ILE 61 OK 100 100 - 100 Peak 334 from c13no.peaks (2.55, 4.62, 54.84 ppm; 3.57 A): 1 out of 24 assignments used, quality = 0.94: * HB3 ASP 44 + HA ASP 44 OK 94 94 - 100 - 3.0=100 HB3 ASP 44 - HA ASP 244 OK 23 94 - 25 - 838/3.0=7, 4.0/839=5, 784/3.6=4, ~840=3...(8) HB3 ASP 44 - HA GLU 285 OK 11 69 - 17 - 1.8/1058=8, ~1824=6 HB3 ASP 44 - HA GLU 85 OK 11 69 - 16 - 1.8/1058=8, ~1824=6 HB3 TYR 59 - HA ASP 244 poor 9 77 - 11 - 784/3.6=3, 541/3.0=2, 1780/5.3=2, 838/3.0=1 HB3 TYR 59 - HA ASP 44 poor 8 77 - 11 - 784/3.6=2, 1780/5.4=2, 541/3.0=2 HB2 PHE 60 - HA ASP 244 lone 7 86 - 9 - ~1699=2, 541/3.0=2, ~108=2 HB2 PHE 60 - HA ASP 44 lone 7 86 - 8 - ~1699=2, 541/3.0=2, ~108=1 HG3 GLN 81 - HA GLU 285 lone 3 60 - 5 - 590/6.0=4 HG3 GLN 81 - HA GLU 85 lone 2 60 - 4 - 590/6.0=3 HB2 HIS 69 - HA ASP 244 lone 2 91 - 2 - HB2 HIS 69 - HA ASP 44 lone 2 91 - 2 - HG3 GLN 81 - HA ASP 244 lone 2 84 - 2 - HG3 GLN 81 - HA ASP 44 lone 2 84 - 2 - HG2 GLU 91 - HA GLU 285 lone 2 67 - 2 - 3.0/1534=1 HG2 GLU 91 - HA GLU 85 lone 2 67 - 2 - 3.0/1534=1 HG2 GLU 91 - HA ASP 244 lone 1 92 - 1 - HG2 GLU 91 - HA ASP 44 lone 1 92 - 1 - HB2 HIS 69 - HA GLU 285 lone 1 66 - 1 - HB2 HIS 69 - HA GLU 85 lone 1 66 - 1 - HB2 PHE 60 - HA GLU 285 lone 1 61 - 1 - HB2 PHE 60 - HA GLU 85 lone 1 61 - 1 - HB3 TYR 59 - HA GLU 285 lone 1 53 - 1 - HB3 TYR 59 - HA GLU 85 lone 1 53 - 1 - Peak 335 from c13no.peaks (2.73, 4.59, 54.81 ppm; 3.21 A): 2 out of 8 assignments used, quality = 0.46: HB2 ASP 44 + HA GLU 285 OK 27 97 - 28 - 1058=20, 1824/3.0=8 HB2 ASP 44 + HA GLU 85 OK 26 97 - 27 - 1058=19, 1824/3.0=8 HG3 GLU 93 - HA GLU 285 lone 4 63 - 7 - 3.0/1534=3, 1.8/1535=1 HG3 GLU 93 - HA GLU 85 lone 4 63 - 6 - 3.0/1534=3, 1.8/1535=1 HB3 HIS 51 - HA GLU 285 lone 1 57 - 2 - 4.3/747=2 HB3 HIS 51 - HA GLU 85 lone 1 57 - 2 - 4.3/747=1 HB2 ASN 65 - HA GLU 85 lone 0 98 - 0 - HB2 ASN 65 - HA GLU 285 lone 0 98 - 0 - Peak 337 from c13no.peaks (2.02, 4.59, 54.62 ppm; 4.09 A): 4 out of 20 assignments used, quality = 0.88: HB2 GLU 85 + HA GLU 85 OK 74 74 - 100 - 3.0=100 HB2 GLU 85 + HA GLU 285 OK 43 74 - 58 - 2332=13, 1.8/1544=10, 3.0/347=8, 2192/3.0=7...(16) HG3 ARG 78 + HA GLU 285 OK 12 70 - 17 - ~1463=5, ~1729=2, ~2195=2, 3.0/2331=1...(7) HG3 ARG 78 + HA GLU 85 OK 12 70 - 17 - ~1463=5, ~1729=2, ~2195=2, 3.0/2331=1...(7) HB3 PRO 43 - HA GLU 285 poor 9 72 - 12 - 6.6/1058=5, 904/3.0=1 HB3 PRO 43 - HA GLU 85 poor 8 72 - 12 - 6.6/1058=5, 904/3.0=1 HG3 PRO 43 - HA GLU 285 poor 8 74 - 11 - 7.3/1058=4, 904/3.0=1, 763/3.8=1 HG3 PRO 43 - HA GLU 85 poor 8 74 - 10 - 7.3/1058=4, 904/3.0=1, 763/3.9=1 HG3 PRO 46 - HA GLU 285 lone 7 69 - 10 - ~908=6, 904/3.0=1 HG3 PRO 46 - HA GLU 85 lone 6 69 - 9 - ~908=6, 904/3.0=1 HB3 GLU 91 - HA GLU 285 lone 6 68 - 9 - 1534=3, ~1457=1 HB3 GLU 91 - HA GLU 85 lone 6 68 - 9 - 1534=3, ~1457=1 HB3 GLU 90 - HA GLU 285 lone 4 74 - 5 - 6.7/1534=1 HG2 PRO 37 - HA GLU 285 lone 3 73 - 5 - HB3 GLU 90 - HA GLU 85 lone 3 74 - 4 - 6.7/1534=1 HG2 PRO 37 - HA GLU 85 lone 3 73 - 4 - HB3 GLU 40 - HA GLU 85 lone 2 43 - 4 - HB3 GLU 40 - HA GLU 285 lone 2 43 - 4 - HB ILE 61 - HA GLU 285 lone 1 40 - 2 - HB ILE 61 - HA GLU 85 lone 1 40 - 2 - Peak 339 from c13no.peaks (4.03, 4.03, 54.85 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 345 from c13no.peaks (2.78, 4.72, 54.55 ppm; 4.35 A): 0 out of 0 assignments used, low quality = 0.00: Peak 346 from c13no.peaks (2.68, 4.72, 54.56 ppm; 3.77 A): 0 out of 0 assignments used, low quality = 0.00: Peak 347 from c13no.peaks (2.32, 4.59, 54.61 ppm; 3.93 A): 2 out of 6 assignments used, quality = 0.85: HG3 GLU 85 + HA GLU 85 OK 77 77 - 100 - 3.9=100 HG3 GLU 85 + HA GLU 285 OK 34 77 - 45 - 1535=11, 903/3.0=9, 3.0/1543=8, 3.0/1544=8...(10) HG2 GLU 93 - HA GLU 285 poor 9 65 - 14 - 3.0/1534=5, 1535=3, 1.8/335=2, 903/3.0=2 HG2 GLU 93 - HA GLU 85 poor 9 65 - 13 - 3.0/1534=5, 1535=3, 1.8/335=2, 903/3.0=2 HB2 PRO 37 - HA GLU 285 lone 3 77 - 4 - 2197/3.0=1 HB2 PRO 37 - HA GLU 85 lone 3 77 - 4 - 2197/3.0=1 Peak 349 from c13no.peaks (1.82, 0.84, 13.10 ppm; 3.63 A): 0 out of 0 assignments used, low quality = 0.00: Peak 353 from c13no.peaks (3.23, 4.64, 54.10 ppm; 3.90 A): 0 out of 0 assignments used, low quality = 0.00: Peak 354 from c13no.peaks (1.93, 4.64, 54.13 ppm; 3.36 A): 0 out of 0 assignments used, low quality = 0.00: Peak 355 from c13no.peaks (1.86, 4.64, 54.10 ppm; 3.71 A): 0 out of 0 assignments used, low quality = 0.00: Peak 356 from c13no.peaks (1.68, 4.64, 54.09 ppm; 3.35 A): 0 out of 0 assignments used, low quality = 0.00: Peak 357 from c13no.peaks (4.18, 4.19, 54.19 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA ALA 92 - HA ALA 92 Peak 358 from c13no.peaks (1.46, 4.19, 54.14 ppm; 2.99 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: QB ALA 92 - HA ALA 92 Peak 359 from c13no.peaks (1.37, 4.18, 54.19 ppm; 4.63 A): 0 out of 0 assignments used, low quality = 0.00: Peak 360 from c13no.peaks (2.43, 4.63, 53.76 ppm; 4.35 A): 0 out of 0 assignments used, low quality = 0.00: Peak 361 from c13no.peaks (2.12, 4.63, 53.85 ppm; 3.76 A): 0 out of 0 assignments used, low quality = 0.00: Peak 362 from c13no.peaks (1.35, 4.56, 53.97 ppm; 3.47 A): 0 out of 0 assignments used, low quality = 0.00: Peak 363 from c13no.peaks (3.20, 4.47, 53.81 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 364 from c13no.peaks (1.69, 4.46, 53.81 ppm; 4.58 A): 0 out of 0 assignments used, low quality = 0.00: Peak 365 from c13no.peaks (2.89, 4.74, 53.66 ppm; 4.42 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ASN 38 + HA ASN 38 OK 100 100 - 100 - 3.0=100 HB2 ASN 38 + HA ASN 238 OK 74 100 - 75 - 1.8/366=14, 343/2.9=12, 553/3.0=11, ~338=9...(18) HB3 ASN 65 - HA ASN 38 OK 22 97 - 23 - 7.9/2642=4, 7.5/2035=3, ~1137=1, 1781=1...(13) HB3 ASN 65 - HA ASN 238 OK 21 97 - 22 - 7.5/2035=4, 7.9/2642=3, ~1137=1, 343/2.9=1...(9) HB3 TYR 101 - HA ASN 38 OK 14 99 - 14 - 3.8/87=6, 1781=1, 343/3.0=1 HB3 TYR 101 - HA ASN 238 OK 14 99 - 14 - 3.8/87=6, 1781=1, 343/2.9=1 HB3 ASP 74 - HA ASN 238 OK 13 97 - 13 - 7.2/411=3, 1.8/366=2, 343/2.9=1, ~1831=1 HB3 ASP 74 - HA ASN 38 OK 13 97 - 13 - 7.2/411=3, 1.8/366=2, 343/3.0=1, ~1831=1 HA LEU 66 - HA ASN 38 OK 12 62 - 20 - 3.7/2642=10, ~1802=3, 8.9/2182=2, ~717=2 HA LEU 66 - HA ASN 238 OK 12 62 - 19 - 3.7/2642=10, ~1802=3, 8.9/2182=2, ~717=2 Peak 366 from c13no.peaks (2.77, 4.74, 53.67 ppm; 3.67 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ASN 38 + HA ASN 38 OK 99 99 - 100 - 3.0=100 HB3 ASN 38 + HA ASN 238 OK 62 99 - 63 - 1782=13, 338/2.9=10, 553/3.0=9, 1.8/365=7...(18) HB3 CYS 53 - HA ASN 238 lone 10 100 - 10 - 7.2/2655=3, 7.2/1868=3 HB3 CYS 53 - HA ASN 38 lone 10 100 - 10 - 7.2/2655=3, 7.2/1868=3 HB2 ASP 74 - HA ASN 238 lone 8 97 - 8 - 7.2/411=2, 1.8/365=1 HB2 ASP 74 - HA ASN 38 lone 8 97 - 8 - 7.2/411=2, 1.8/365=1 HG3 GLU 93 - HA ASN 38 lone 6 89 - 7 - ~2352=3, 338/3.0=2, ~345=1 HG3 GLU 93 - HA ASN 238 lone 6 89 - 7 - ~2352=3, 338/2.9=2, ~345=1 Peak 368 from c13no.peaks (4.29, 4.30, 53.13 ppm; diagonal): 1 out of 1 assignment used, quality = 0.61: HA ALA 39 + HA ALA 39 OK 61 61 - 100 Reference assignment not found: HA ALA 96 - HA ALA 96 Peak 370 from c13no.peaks (1.43, 4.29, 53.23 ppm; 2.72 A): 0 out of 14 assignments used, low quality = 0.00: QB ALA 39 - HA ALA 296 lone 3 56 - 6 - 152=2 QB ALA 39 - HA ALA 96 lone 3 56 - 5 - 152=2 QB ALA 55 - HA ALA 296 lone 2 58 - 3 - QB ALA 55 - HA ALA 96 lone 1 58 - 3 - HB3 ARG 52 - HA ALA 296 lone 1 57 - 2 - HB3 ARG 52 - HA ALA 96 lone 1 57 - 2 - HG2 LYS 77 - HA ALA 296 lone 1 56 - 1 - HG2 LYS 77 - HA ALA 96 lone 1 56 - 1 - HG2 ARG 78 - HA ALA 296 lone 1 58 - 1 - HG2 ARG 78 - HA ALA 96 lone 1 58 - 1 - HB2 LEU 79 - HA ALA 296 lone 0 47 - 1 - HB2 LEU 79 - HA ALA 96 lone 0 47 - 1 - QB ALA 92 - HA ALA 96 lone 0 30 - 2 - QB ALA 92 - HA ALA 296 lone 0 30 - 1 - Peak 371 from c13no.peaks (2.35, 4.50, 52.86 ppm; 4.10 A): 0 out of 0 assignments used, low quality = 0.00: Peak 375 from c13no.peaks (1.40, 3.89, 52.86 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.98: * QB ALA 57 + HA ALA 57 OK 97 97 - 100 - 2.1=100 QB ALA 57 + HA ALA 257 OK 47 97 - 49 - 244=13, 469/3.0=8, 2.9/2142=8, 3.7/2141=5...(11) QB ALA 39 - HA ALA 57 lone 1 60 - 1 - QB ALA 39 - HA ALA 257 lone 1 60 - 1 - HG2 LYS 77 - HA ALA 257 lone 0 57 - 0 - HG2 LYS 77 - HA ALA 57 lone 0 57 - 0 - Peak 376 from c13no.peaks (1.31, 4.55, 52.47 ppm; 4.30 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 - 100 - 3.7=100 HG LEU 45 + HA LEU 245 OK 91 100 - 91 - 2.1/379=23, 2608=16, 816/3.9=13, 2.1/2001=12...(26) HB3 ARG 58 - HA LEU 245 OK 37 87 - 43 - 4.0/655=7, 1.8/1393=5, 4.4/811=5, 1394=4...(15) HB3 ARG 58 - HA LEU 45 OK 35 87 - 41 - 4.0/655=7, 1.8/1393=5, 4.4/811=4, 3.0/2363=4...(15) HB3 LEU 50 - HA LEU 245 OK 28 100 - 28 - 2465/3.0=4, 1011/3.0=4, 1.8/377=4, 833/3.9=3...(11) HB3 LEU 50 - HA LEU 45 OK 28 100 - 28 - 2465/3.0=4, 1011/3.0=4, 1.8/377=4, 833/4.0=3...(11) HG13 ILE 61 - HA LEU 245 lone 4 95 - 4 - HG13 ILE 61 - HA LEU 45 lone 4 95 - 4 - HG2 ARG 94 - HA LEU 245 lone 2 76 - 2 - HG2 ARG 94 - HA LEU 45 lone 2 76 - 2 - Peak 377 from c13no.peaks (1.24, 4.55, 52.49 ppm; 4.36 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 97 97 - 100 - 3.0=100 HB3 LEU 45 + HA LEU 245 OK 90 97 - 93 - 3.1/379=19, 1022=15, 779/3.0=14, 1.8/1023=14...(32) HB2 LEU 50 - HA LEU 245 OK 27 93 - 30 - 1010/3.0=4, 1.8/376=3, ~2465=3, ~1011=3...(15) HB2 LEU 50 - HA LEU 45 OK 27 93 - 30 - 1010/3.0=4, 1.8/376=3, ~2465=3, ~1011=3...(15) QG2 THR 68 - HA LEU 245 OK 17 86 - 20 - 18/4.8=7, 2064/3.8=3, 2063/3.8=3, 1010/3.0=2 QG2 THR 68 - HA LEU 45 OK 17 86 - 20 - 18/4.8=7, 2064/3.8=3, 2063/3.8=3, 1010/3.0=2 HG2 ARG 52 - HA LEU 245 poor 7 60 - 12 - ~2132=3, ~2127=3, 3.0/1395=1 HG2 ARG 52 - HA LEU 45 poor 7 60 - 11 - ~2132=3, ~2127=3, 3.0/1395=1 Peak 379 from c13no.peaks (0.58, 4.55, 52.47 ppm; 3.36 A): 2 out of 2 assignments used, quality = 0.95: * QD1 LEU 45 + HA LEU 45 OK 78 100 - 78 - 4.0=60, 783/3.0=11, 2055/3.8=9, 2062/3.8=9...(13) QD1 LEU 45 + HA LEU 245 OK 78 100 - 78 - 2665=19, 783/3.0=10, 2055/3.8=8, 2062/3.8=8...(26) Peak 380 from c13no.peaks (4.36, 4.36, 52.66 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 382 from c13no.peaks (4.10, 4.10, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 62 + HA ASP 62 OK 100 100 - 100 Peak 383 from c13no.peaks (2.92, 4.10, 52.55 ppm; 3.27 A): 1 out of 8 assignments used, quality = 0.98: * HB3 ASP 62 + HA ASP 62 OK 98 98 - 100 - 2.9=100 HB3 ASP 62 - HA ASP 262 OK 31 98 - 31 - 3.8/2145=6, 875/3.0=5, 679/3.6=4, ~2145=3...(12) HB2 CYS 53 - HA ASP 62 lone 8 100 - 8 - 875/2.9=2, 679/3.6=1 HB2 CYS 53 - HA ASP 262 lone 8 100 - 8 - 875/3.0=2, 679/3.6=1 HD2 ARG 58 - HA ASP 262 lone 4 71 - 6 - 679/3.6=1 HD2 ARG 58 - HA ASP 62 lone 4 71 - 6 - 679/3.6=1 HB3 ASP 74 - HA ASP 262 lone 2 71 - 3 - HB3 ASP 74 - HA ASP 62 lone 2 71 - 3 - Peak 384 from c13no.peaks (2.81, 4.88, 52.11 ppm; 4.38 A): 2 out of 2 assignments used, quality = 0.95: * HB2 ASP 36 + HA ASP 36 OK 86 86 - 100 - 3.0=100 HB2 ASP 36 + HA ASP 236 OK 64 86 - 74 - 2499=15, 112/3.0=15, 1.8/2500=13, 1759/3.0=11...(17) Peak 385 from c13no.peaks (2.60, 4.88, 52.15 ppm; 5.48 A): 2 out of 4 assignments used, quality = 0.98: * HB3 ASP 36 + HA ASP 36 OK 92 92 - 100 - 3.0=100 HB3 ASP 36 + HA ASP 236 OK 79 92 - 86 - 1.8/384=21, 113/3.0=17, 2500=14, ~112=14...(17) HB2 ASP 42 - HA ASP 236 OK 42 90 - 47 - 1710=6, 1.8/1709=6, 4.8/2437=5, 4.8/2436=4...(15) HB2 ASP 42 - HA ASP 36 OK 41 90 - 46 - 1710=6, 1.8/1709=6, 4.8/2437=4, 4.8/2436=4...(15) Peak 386 from c13no.peaks (2.73, 4.87, 51.88 ppm; 5.06 A): 0 out of 0 assignments used, low quality = 0.00: Peak 387 from c13no.peaks (1.52, 4.17, 51.96 ppm; 4.58 A): 0 out of 0 assignments used, low quality = 0.00: Peak 388 from c13no.peaks (2.49, 4.87, 51.61 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 389 from c13no.peaks (2.98, 2.98, 51.61 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 390 from c13no.peaks (3.88, 3.88, 51.14 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 391 from c13no.peaks (3.72, 3.87, 51.17 ppm; 2.40 A): 0 out of 2 assignments used, low quality = 0.00: HA LYS 76 - HD2 PRO 243 poor 8 58 - 13 - 762/2.3=10, ~641=1 HA LYS 76 - HD2 PRO 43 poor 7 58 - 13 - 762/2.3=10, ~641=1 Peak 392 from c13no.peaks (3.87, 3.71, 51.08 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 394 from c13no.peaks (2.61, 4.88, 51.02 ppm; 4.89 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ASP 42 + HA ASP 42 OK 100 100 - 100 - 3.0=100 HB2 ASP 42 + HA ASP 242 OK 81 100 - 81 - 497/3.0=14, 1158/3.0=14, 1710=14, 1.8/1709=14...(18) HB3 ASP 36 - HA ASP 242 OK 36 96 - 38 - 2500=6, 2434/3.8=5, 1.8/2499=5, 1160/3.0=4...(14) HB3 ASP 36 - HA ASP 42 OK 35 96 - 36 - 2500=5, 2434/3.8=5, 1.8/2499=5, 1160/3.0=4...(13) HB2 CYS 56 - HA ASP 242 lone 1 68 - 1 - HB2 CYS 56 - HA ASP 42 lone 1 68 - 1 - Peak 395 from c13no.peaks (2.39, 4.88, 51.00 ppm; 5.50 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ASP 42 + HA ASP 42 OK 100 100 - 100 - 3.0=100 HB3 ASP 42 + HA ASP 242 OK 85 100 - 85 - 499/3.0=17, 1.8/394=15, 1158/3.0=15, 1709=14...(18) HG2 GLN 89 - HA ASP 242 lone 3 99 - 3 - HG3 GLN 89 - HA ASP 242 lone 3 99 - 3 - HG3 GLN 89 - HA ASP 42 lone 3 99 - 3 - HG2 GLN 89 - HA ASP 42 lone 3 99 - 3 - HG2 GLN 81 - HA ASP 42 lone 3 98 - 3 - HG2 GLN 81 - HA ASP 242 lone 3 98 - 3 - Peak 397 from c13no.peaks (4.29, 3.87, 51.01 ppm; 5.26 A): 6 out of 12 assignments used, quality = 0.92: * HA PRO 43 + HD2 PRO 43 OK 54 54 - 100 - 3.6=100 HA PRO 43 + HD2 PRO 243 OK 43 54 - 80 - 1308/1.8=17, ~2446=14, ~2445=14, 4/3.0=12...(22) HA GLU 40 + HD2 PRO 43 OK 31 77 - 40 - 8.0/2436=8, 406/1.8=5, 277/3.0=5, 8.8/2434=5...(11) HA GLU 40 + HD2 PRO 243 OK 24 77 - 31 - 277/3.0=5, 406/1.8=5, 627/3.0=4, 5.0/2401=3...(11) HA ALA 39 + HD2 PRO 43 OK 23 66 - 35 - ~2400=14, 2.1/2401=6, 406/1.8=4, 8.4/398=3...(10) HA ALA 39 + HD2 PRO 243 OK 23 66 - 34 - ~2400=13, 2.1/2401=5, 406/1.8=4, 8.4/398=3...(10) HA LEU 82 - HD2 PRO 43 lone 8 78 - 9 - 3.0/1497=1, 3.0/1679=1 HA LEU 82 - HD2 PRO 243 lone 7 78 - 9 - 3.0/1497=1, 3.0/1679=1 HA VAL 102 - HD2 PRO 43 lone 4 77 - 5 - HA VAL 102 - HD2 PRO 243 lone 4 77 - 5 - HA ALA 96 - HD2 PRO 243 lone 2 62 - 4 - HA ALA 96 - HD2 PRO 43 lone 2 62 - 3 - Peak 398 from c13no.peaks (2.32, 3.86, 50.96 ppm; 3.36 A): 4 out of 8 assignments used, quality = 0.90: HB2 PRO 37 + HD2 PRO 43 OK 52 86 - 60 - 763/2.3=19, 630/1.8=15, ~2052=8, ~760=5...(18) HB2 PRO 37 + HD2 PRO 243 OK 51 86 - 60 - 763/2.3=19, 630/1.8=15, ~2052=8, ~760=5...(17) HB2 PRO 43 + HD2 PRO 43 OK 43 43 - 100 - 3.0=100 HB2 PRO 43 + HD2 PRO 243 OK 26 43 - 61 - 2445/1.8=9, ~2446=7, 2.3/1307=6, ~767=5...(25) HG3 GLU 85 - HD2 PRO 43 lone 4 86 - 5 - 763/2.3=1 HG3 GLU 85 - HD2 PRO 243 lone 4 86 - 4 - 763/2.3=1 HG2 GLU 93 - HD2 PRO 43 lone 3 72 - 4 - HG2 GLU 93 - HD2 PRO 243 lone 2 72 - 3 - Reference assignment not found: HB2 PRO 37 - HD3 PRO 37 Peak 399 from c13no.peaks (3.79, 3.79, 50.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.77: * HD2 PRO 46 + HD2 PRO 46 OK 77 77 - 100 Peak 400 from c13no.peaks (3.66, 3.81, 50.90 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 401 from c13no.peaks (2.04, 3.87, 50.94 ppm; 2.65 A): 6 out of 18 assignments used, quality = 0.94: * HG3 PRO 43 + HD2 PRO 43 OK 63 63 - 100 - 2.3=100 HB3 PRO 43 + HD2 PRO 43 OK 53 68 - 77 - 3.0=71, 409/1.8=7, 2.3/1307=6, ~406=4...(7) HB3 PRO 43 + HD2 PRO 243 OK 26 68 - 38 - 2446/1.8=5, ~2445=4, 2447/3.0=4, 2.3/1307=3...(16) HG2 PRO 37 + HD2 PRO 243 OK 24 67 - 36 - 2052/1.8=10, 2.3/398=5, ~630=5, ~653=5...(10) HG2 PRO 37 + HD2 PRO 43 OK 24 67 - 36 - 2052/1.8=10, 2.3/398=5, ~630=5, ~653=5...(10) HG3 PRO 43 + HD2 PRO 243 OK 21 63 - 33 - 767/1.8=8, 761=4, ~2445=3, ~2446=3...(15) HG3 ARG 78 - HD2 PRO 243 lone 2 71 - 3 - HG3 ARG 78 - HD2 PRO 43 lone 2 71 - 3 - HG3 PRO 46 - HD2 PRO 43 lone 2 76 - 2 - ~407=2 HG3 PRO 46 - HD2 PRO 243 lone 1 76 - 2 - ~407=1 HB2 GLU 85 - HD2 PRO 43 lone 1 64 - 2 - HB2 GLU 85 - HD2 PRO 243 lone 1 64 - 2 - HB3 GLU 93 - HD2 PRO 43 lone 0 54 - 1 - HB3 GLU 91 - HD2 PRO 243 lone 0 72 - 1 - HB3 GLU 93 - HD2 PRO 243 lone 0 54 - 1 - HB3 GLU 91 - HD2 PRO 43 lone 0 72 - 1 - HB3 GLU 90 - HD2 PRO 243 lone 0 61 - 1 - HB3 GLU 90 - HD2 PRO 43 lone 0 61 - 1 - Peak 402 from c13no.peaks (1.96, 3.83, 50.95 ppm; 2.87 A): 4 out of 10 assignments used, quality = 0.83: HG2 PRO 43 + HD2 PRO 43 OK 66 66 - 100 - 2.3=100 HB3 PRO 37 + HD2 PRO 43 OK 23 60 - 38 - ~763=7, ~630=7, ~653=7, ~2052=6...(12) HB3 PRO 37 + HD2 PRO 243 OK 23 60 - 38 - ~763=7, ~630=7, ~653=7, ~2052=6...(12) HG2 PRO 43 + HD2 PRO 243 OK 16 66 - 24 - ~767=5, ~2445=4, ~2446=4, ~409=2...(11) HB3 ARG 78 - HD2 PRO 243 lone 1 82 - 2 - HB3 ARG 78 - HD2 PRO 43 lone 1 82 - 2 - HB2 LYS 73 - HD2 PRO 43 lone 1 72 - 2 - HB2 LYS 73 - HD2 PRO 243 lone 1 72 - 1 - HG3 PRO 46 - HD2 PRO 43 lone 1 33 - 2 - ~407=2 HG3 PRO 46 - HD2 PRO 243 lone 0 33 - 2 - ~407=1 Peak 404 from c13no.peaks (4.42, 3.69, 50.92 ppm; 3.65 A): 5 out of 12 assignments used, quality = 0.77: HA PRO 37 + HD3 PRO 43 OK 42 80 - 52 - 760/2.3=13, ~763=10, 2.3/653=9, 3.8/2052=6...(16) HA PRO 37 + HD3 PRO 243 OK 41 80 - 52 - 760/2.3=13, ~763=10, 2.3/653=9, 3.8/2052=6...(15) HA PHE 41 + HD3 PRO 43 OK 16 48 - 34 - 6.7=16, 496/4.8=7, 1712/4.8=3, 1711/4.8=3...(8) HB3 SER 100 + HD3 PRO 43 OK 11 79 - 13 - 760/2.3=3, 923/3.0=3, 924/2.3=2, 923/653=1 HB3 SER 100 + HD3 PRO 243 OK 11 79 - 13 - 760/2.3=3, 923/3.0=2, 924/2.3=2, 923/653=1 HA ARG 71 - HD3 PRO 43 poor 10 81 - 12 - ~2660=5, 3.9/405=3, 760/2.3=2 HA ARG 71 - HD3 PRO 243 poor 9 81 - 12 - ~2660=4, 3.9/405=3, 760/2.3=2 HA PHE 41 - HD3 PRO 243 poor 8 48 - 17 - 496/4.8=2, 1712/4.8=2, 1711/4.8=2, 3.7/120=2...(9) HA PRO 86 - HD3 PRO 243 lone 4 52 - 7 - 3.8/405=5, 8.2/234=1 HA PRO 86 - HD3 PRO 43 lone 4 52 - 7 - 3.8/405=5, 8.2/234=1 HA SER 83 - HD3 PRO 43 lone 0 56 - 1 - HA SER 83 - HD3 PRO 243 lone 0 56 - 1 - Peak 405 from c13no.peaks (1.82, 3.68, 50.86 ppm; 3.27 A): 0 out of 4 assignments used, low quality = 0.00: HG2 PRO 86 - HD3 PRO 243 lone 2 90 - 2 - 8.5/234=1 HG2 PRO 86 - HD3 PRO 43 lone 2 90 - 2 - 8.5/234=1 HG3 ARG 71 - HD3 PRO 43 lone 1 62 - 2 - HG3 ARG 71 - HD3 PRO 243 lone 1 62 - 2 - Peak 406 from c13no.peaks (4.29, 3.67, 51.02 ppm; 3.05 A): 6 out of 12 assignments used, quality = 0.84: * HA PRO 43 + HD3 PRO 43 OK 54 73 - 74 - 3.6=61, 1307/1.8=9, 2.3/409=8, 4.8/2437=6...(9) HA PRO 43 + HD3 PRO 243 OK 35 73 - 48 - 2.3/2445=8, 2.3/2446=7, 1308=7, 4/3.0=6...(15) HA GLU 40 + HD3 PRO 43 OK 17 97 - 17 - 5.0/2400=3, 277/3.0=3, 8.0/2437=2, 6.2/120=2...(8) HA GLU 40 + HD3 PRO 243 OK 14 97 - 15 - 5.0/2400=3, 277/3.0=2, 627/3.0=2, 6.2/120=1...(6) HA ALA 39 + HD3 PRO 43 OK 13 87 - 15 - 2.1/2400=6, 8.8/2052=2, 2441/3.0=1, 627/3.0=1...(6) HA ALA 39 + HD3 PRO 243 OK 12 87 - 14 - 2.1/2400=6, 8.8/2052=2, 2441/3.0=1, 627/3.0=1 HA LEU 82 - HD3 PRO 43 lone 3 97 - 3 - HA LEU 82 - HD3 PRO 243 lone 3 97 - 3 - HA VAL 102 - HD3 PRO 43 lone 2 97 - 2 - HA VAL 102 - HD3 PRO 243 lone 1 97 - 1 - HA ALA 96 - HD3 PRO 243 lone 1 82 - 2 - HA ALA 96 - HD3 PRO 43 lone 1 82 - 2 - Peak 407 from c13no.peaks (3.80, 3.67, 50.90 ppm; 2.40 A): 0 out of 14 assignments used, low quality = 0.00: HA THR 68 - HD3 PRO 43 lone 4 92 - 4 - 1889=3 HA THR 68 - HD3 PRO 243 lone 4 92 - 4 - 1889=3 HA LYS 67 - HD3 PRO 43 lone 3 94 - 3 - 4.8/1889=2 HA LYS 67 - HD3 PRO 243 lone 3 94 - 3 - 4.8/1889=2 HD2 PRO 46 - HD3 PRO 43 lone 3 75 - 4 - 8.9/406=3 HD2 PRO 46 - HD3 PRO 243 lone 2 75 - 2 - 8.9/406=2 HA PHE 70 - HD3 PRO 243 lone 1 96 - 1 - HA PHE 70 - HD3 PRO 43 lone 1 96 - 1 - HA3 GLY 99 - HD3 PRO 243 lone 1 81 - 1 - HA3 GLY 99 - HD3 PRO 43 lone 1 81 - 1 - HA SER 63 - HD3 PRO 243 lone 0 94 - 1 - HA SER 63 - HD3 PRO 43 lone 0 94 - 1 - HB3 SER 63 - HD3 PRO 43 lone 0 83 - 0 - HB3 SER 63 - HD3 PRO 243 lone 0 83 - 0 - Peak 408 from c13no.peaks (2.31, 3.72, 50.92 ppm; 3.63 A): 0 out of 0 assignments used, low quality = 0.00: Peak 409 from c13no.peaks (2.04, 3.67, 50.97 ppm; 2.51 A): 3 out of 18 assignments used, quality = 0.96: * HG3 PRO 43 + HD3 PRO 43 OK 84 84 - 100 - 2.3=100 HB3 PRO 43 + HD3 PRO 43 OK 62 90 - 69 - 3.0=60, 2.3/406=7, 401/1.8=7, ~1307=3...(6) HB3 PRO 43 + HD3 PRO 243 OK 36 90 - 40 - 2.3/767=6, 1.8/2445=5, 2.3/406=4, 2446=4...(18) HG3 PRO 43 - HD3 PRO 243 OK 31 84 - 37 - 767=11, 2.3/2445=5, 2.3/2446=4, 3.8/1308=3...(16) HG2 PRO 37 - HD3 PRO 243 OK 29 89 - 32 - 2052=10, 2.3/630=7, ~763=4, 401/1.8=3...(8) HG2 PRO 37 - HD3 PRO 43 OK 29 89 - 32 - 2052=10, 2.3/630=7, ~763=4, 401/1.8=3...(8) HG3 PRO 46 - HD3 PRO 43 lone 4 97 - 4 - 2.3/407=3 HG3 PRO 46 - HD3 PRO 243 lone 3 97 - 3 - 2.3/407=2 HG3 ARG 78 - HD3 PRO 243 lone 3 92 - 3 - HG3 ARG 78 - HD3 PRO 43 lone 3 92 - 3 - HB2 GLU 85 - HD3 PRO 43 lone 2 86 - 2 - HB2 GLU 85 - HD3 PRO 243 lone 2 86 - 2 - HB3 GLU 93 - HD3 PRO 43 lone 1 74 - 1 - HB3 GLU 93 - HD3 PRO 243 lone 1 74 - 1 - HB3 GLU 91 - HD3 PRO 243 lone 1 94 - 1 - HB3 GLU 91 - HD3 PRO 43 lone 1 94 - 1 - HB3 GLU 90 - HD3 PRO 243 lone 0 83 - 1 - HB3 GLU 90 - HD3 PRO 43 lone 0 83 - 1 - Peak 410 from c13no.peaks (1.91, 3.72, 50.96 ppm; 3.05 A): 0 out of 0 assignments used, low quality = 0.00: Peak 411 from c13no.peaks (3.67, 3.67, 50.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * HD3 PRO 43 + HD3 PRO 43 OK 92 92 - 100 Peak 413 from c13no.peaks (3.51, 3.59, 50.34 ppm; 2.57 A): 0 out of 0 assignments used, low quality = 0.00: Peak 414 from c13no.peaks (2.13, 3.59, 50.34 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 415 from c13no.peaks (3.51, 3.51, 50.36 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 416 from c13no.peaks (2.39, 3.53, 50.35 ppm; 5.03 A): 0 out of 0 assignments used, low quality = 0.00: Peak 417 from c13no.peaks (2.13, 3.51, 50.32 ppm; 5.39 A): 0 out of 0 assignments used, low quality = 0.00: Peak 418 from c13no.peaks (3.29, 3.30, 50.29 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 422 from c13no.peaks (4.09, 4.09, 47.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HA2 GLY 47 + HA2 GLY 47 OK 97 97 - 100 Peak 431 from c13no.peaks (4.00, 4.01, 45.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: * HA3 GLY 97 + HA3 GLY 97 OK 86 86 - 100 Peak 432 from c13no.peaks (3.65, 3.97, 45.75 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.97: * HA3 GLY 49 + HA2 GLY 49 OK 97 97 - 100 - 1.8=100 HA3 GLY 49 - HA2 GLY 249 OK 42 97 - 44 - 1336=12, 3.0/2091=6, ~1336=5, 2092/3.0=5...(14) HD3 PRO 43 - HA2 GLY 249 lone 2 76 - 3 - HD3 PRO 43 - HA2 GLY 49 lone 2 76 - 3 - Peak 434 from c13no.peaks (3.82, 3.82, 45.62 ppm; diagonal): 2 out of 2 assignments used, quality = 0.86: * HA3 GLY 48 + HA3 GLY 48 OK 64 64 - 100 HA3 GLY 99 + HA3 GLY 99 OK 62 62 - 100 Peak 435 from c13no.peaks (3.56, 3.82, 45.63 ppm; 3.23 A): 3 out of 8 assignments used, quality = 0.92: * HA2 GLY 48 + HA3 GLY 48 OK 71 71 - 100 - 1.8=100 HA2 GLY 99 + HA3 GLY 99 OK 64 64 - 100 - 1.8=100 HA2 GLY 48 + HA3 GLY 248 OK 23 71 - 32 - 688/2.9=7, 439=5, 3.0/687=4, 3.5/2093=4...(12) HA2 GLY 99 - HA3 GLY 48 lone 1 70 - 2 - HA2 GLY 99 - HA3 GLY 248 lone 1 70 - 2 - HA2 GLY 48 - HA3 GLY 99 lone 1 66 - 2 - HA2 GLY 48 - HA3 GLY 299 lone 1 66 - 2 - HA2 GLY 99 - HA3 GLY 299 lone 1 64 - 1 - Peak 438 from c13no.peaks (3.65, 3.65, 45.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HA3 GLY 49 + HA3 GLY 49 OK 98 98 - 100 Peak 439 from c13no.peaks (3.82, 3.56, 45.64 ppm; 3.31 A): 3 out of 32 assignments used, quality = 0.92: * HA3 GLY 48 + HA2 GLY 48 OK 70 70 - 100 - 1.8=100 HA3 GLY 99 + HA2 GLY 99 OK 67 67 - 100 - 1.8=100 HA3 GLY 48 + HA2 GLY 248 OK 24 70 - 35 - 3.0/688=7, 435=7, 687/2.9=5, ~688=4...(12) HB2 SER 100 - HA2 GLY 99 poor 8 32 - 25 - 6.3=15, 362/3.6=7, 83/6.7=2, 232/5.3=2 HD2 PRO 43 - HA2 GLY 248 lone 4 48 - 8 - 4.8/1560=5, 6.8/121=2 HD2 PRO 43 - HA2 GLY 48 lone 4 48 - 8 - 4.8/1560=5, 6.8/121=2 HA THR 68 - HA2 GLY 248 lone 4 64 - 6 - 1889/5.0=2, 864/3.5=1 HA THR 68 - HA2 GLY 48 lone 4 64 - 6 - 1889/5.3=1, 864/3.5=1 HA PHE 70 - HA2 GLY 248 lone 2 54 - 4 - HA PHE 70 - HA2 GLY 48 lone 2 54 - 4 - HA SER 63 - HA2 GLY 248 lone 2 62 - 3 - HA3 GLY 99 - HA2 GLY 48 lone 2 72 - 2 - HA3 GLY 99 - HA2 GLY 248 lone 2 72 - 2 - HA SER 63 - HA2 GLY 48 lone 2 62 - 3 - HA3 GLY 48 - HA2 GLY 99 lone 1 65 - 2 - HA3 GLY 48 - HA2 GLY 299 lone 1 65 - 2 - HD2 PRO 43 - HA2 GLY 299 lone 1 44 - 3 - HD2 PRO 43 - HA2 GLY 99 lone 1 44 - 3 - HA3 GLY 99 - HA2 GLY 299 lone 1 67 - 1 - HA LYS 67 - HA2 GLY 248 lone 1 37 - 2 - HA LYS 67 - HA2 GLY 48 lone 1 37 - 1 - HA THR 68 - HA2 GLY 99 lone 0 60 - 1 - HA THR 68 - HA2 GLY 299 lone 0 60 - 1 - HA PHE 70 - HA2 GLY 99 lone 0 49 - 1 - HA PHE 70 - HA2 GLY 299 lone 0 49 - 1 - HB2 SER 100 - HA2 GLY 299 lone 0 32 - 1 - HA SER 63 - HA2 GLY 299 lone 0 57 - 0 - HA SER 63 - HA2 GLY 99 lone 0 57 - 0 - HB2 SER 100 - HA2 GLY 48 lone 0 35 - 1 - HB2 SER 100 - HA2 GLY 248 lone 0 35 - 1 - HA LYS 67 - HA2 GLY 99 lone 0 34 - 0 - HA LYS 67 - HA2 GLY 299 lone 0 34 - 0 - Peak 440 from c13no.peaks (3.57, 3.57, 45.67 ppm; diagonal): 2 out of 2 assignments used, quality = 0.90: * HA2 GLY 99 + HA2 GLY 99 OK 73 73 - 100 HA2 GLY 48 + HA2 GLY 48 OK 64 64 - 100 Peak 441 from c13no.peaks (3.82, 3.81, 45.60 ppm; diagonal): 2 out of 2 assignments used, quality = 0.76: * HA3 GLY 99 + HA3 GLY 99 OK 56 56 - 100 HA3 GLY 48 + HA3 GLY 48 OK 46 46 - 100 Peak 442 from c13no.peaks (3.24, 3.23, 45.02 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 443 from c13no.peaks (3.82, 3.84, 45.02 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 446 from c13no.peaks (1.60, 3.02, 44.03 ppm; 3.92 A): 2 out of 12 assignments used, quality = 0.97: * HB2 ARG 52 + HD3 ARG 52 OK 86 86 - 100 - 3.6=100 HB2 ARG 52 + HD3 ARG 252 OK 80 86 - 92 - 1189=20, 2.9/448=15, 1197/3.0=15, 1198/3.0=15...(26) HB2 LEU 82 - HD3 ARG 252 OK 15 85 - 17 - 3.1/2127=6, ~2132=4, 2128/1.8=2, 1958/3.0=1 HB2 LEU 82 - HD3 ARG 52 OK 13 85 - 16 - 3.1/2127=6, ~2132=4, 2128/1.8=2, 1960/3.0=1 HB3 LEU 79 - HD3 ARG 252 OK 12 88 - 14 - 2128/1.8=2, 1960/3.0=2, 1958/3.0=2, 1202/3.5=2 HB3 LEU 79 - HD3 ARG 52 OK 11 88 - 12 - 2128/1.8=2, 1960/3.0=2, 1958/3.0=2, 1202/3.6=2 HG LEU 50 - HD3 ARG 252 poor 7 67 - 11 - 1202/3.5=2, 738/6.3=2, 1960/3.0=2, 1958/3.0=1...(6) HG LEU 50 - HD3 ARG 52 lone 6 67 - 9 - 434/8.2=1, 1960/3.0=1, 1202/3.6=1, 1958/3.0=1...(6) HB2 PRO 46 - HD3 ARG 252 lone 2 56 - 3 - 7.2/2127=1 HB2 PRO 46 - HD3 ARG 52 lone 2 56 - 3 - 7.2/2127=1 HD2 LYS 76 - HD3 ARG 252 lone 2 53 - 3 - HD2 LYS 76 - HD3 ARG 52 lone 1 53 - 2 - Peak 447 from c13no.peaks (1.27, 3.02, 44.03 ppm; 3.75 A): 2 out of 4 assignments used, quality = 0.97: * HG2 ARG 52 + HD3 ARG 52 OK 86 86 - 100 - 3.0=100 HG2 ARG 52 + HD3 ARG 252 OK 79 86 - 91 - 1.8/448=17, 2130/1.8=16, 1381/3.0=15, 1204/3.5=12...(31) HB3 LEU 45 - HD3 ARG 252 poor 10 58 - 17 - 1.8/2127=5, ~2132=4, 2130/1.8=2, ~822=1 HB3 LEU 45 - HD3 ARG 52 poor 9 58 - 16 - 1.8/2127=5, ~2132=4, 2130/1.8=2, ~822=1 Peak 448 from c13no.peaks (1.13, 3.02, 44.10 ppm; 3.69 A): 2 out of 2 assignments used, quality = 0.89: * HG3 ARG 52 + HD3 ARG 52 OK 70 70 - 100 - 3.0=100 HG3 ARG 52 + HD3 ARG 252 OK 64 70 - 90 - 2131/1.8=17, 1.8/447=15, 1381/3.0=14, 1205/3.5=12...(31) Peak 449 from c13no.peaks (3.92, 3.93, 43.66 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 452 from c13no.peaks (2.09, 3.22, 43.88 ppm; 3.72 A): 2 out of 12 assignments used, quality = 0.85: * HB2 ARG 71 + HD3 ARG 71 OK 73 73 - 99 - 3.7=98, 1600/2.8=12, 3.8/647=9, ~1601=6...(10) HB2 ARG 71 + HD3 ARG 271 OK 44 73 - 60 - 665=11, 2613/3.0=11, 2612/3.0=10, 3.8/647=8...(14) HG3 PRO 46 - HD3 ARG 71 lone 5 54 - 9 - 2612/2.8=2, 2613/2.8=1, ~1427=1, ~2611=1...(6) HG3 PRO 46 - HD3 ARG 271 lone 5 54 - 9 - 2612/3.0=2, 2613/3.0=1, ~2611=1, ~1427=1...(6) HB2 ARG 71 - HD3 ARG 294 lone 2 48 - 3 - HB2 ARG 71 - HD3 ARG 94 lone 2 48 - 3 - HB3 GLN 89 - HD3 ARG 271 lone 1 73 - 2 - HB3 GLN 89 - HD3 ARG 71 lone 1 73 - 2 - HB3 GLN 89 - HD3 ARG 294 lone 0 48 - 1 - HB3 GLN 89 - HD3 ARG 94 lone 0 48 - 1 - HG3 PRO 46 - HD3 ARG 294 lone 0 34 - 1 - HG3 PRO 46 - HD3 ARG 94 lone 0 34 - 1 - Peak 454 from c13no.peaks (3.21, 3.22, 43.66 ppm; diagonal): 2 out of 2 assignments used, quality = 0.84: * HD3 ARG 94 + HD3 ARG 94 OK 62 62 - 100 HD3 ARG 71 + HD3 ARG 71 OK 57 57 - 100 Peak 455 from c13no.peaks (1.85, 3.22, 43.66 ppm; 2.68 A): 5 out of 20 assignments used, quality = 0.92: * HG3 ARG 71 + HD3 ARG 71 OK 72 83 - 88 - 2.8=86, 1600/3.7=5, 4.9/647=3, ~1600=2 HB3 ARG 71 + HD3 ARG 71 OK 37 73 - 50 - 3.7=37, 1.8/452=5, 684/2.8=5, 3.8/647=4...(7) HB3 ARG 94 + HD3 ARG 94 OK 27 63 - 43 - 3.9=32, 684/3.0=10, 170/6.3=3, 57/6.3=3 HG3 ARG 71 + HD3 ARG 271 OK 24 83 - 30 - 754=5, 1.8/1427=5, 2612/3.9=4, 3.0/665=4...(12) HB3 ARG 71 + HD3 ARG 271 OK 22 73 - 30 - 1.8/665=4, 3.8/647=4, 3.0/1427=4, 3.0/754=4...(13) HB3 LEU 66 - HD3 ARG 294 lone 2 65 - 4 - 5.8/475=2 HB3 LEU 54 - HD3 ARG 271 lone 2 81 - 3 - 1.8/477=2 HB3 LEU 54 - HD3 ARG 71 lone 2 81 - 2 - 1.8/477=2 HB3 LEU 66 - HD3 ARG 94 lone 1 65 - 2 - HB3 LEU 66 - HD3 ARG 271 lone 1 70 - 2 - HB3 LEU 66 - HD3 ARG 71 lone 1 70 - 2 - HB3 LEU 54 - HD3 ARG 294 lone 1 75 - 2 - HG3 ARG 71 - HD3 ARG 294 lone 1 77 - 1 - HG3 ARG 71 - HD3 ARG 94 lone 1 77 - 1 - HB3 LEU 54 - HD3 ARG 94 lone 1 75 - 1 - HB3 ARG 71 - HD3 ARG 294 lone 1 68 - 2 - HB3 ARG 71 - HD3 ARG 94 lone 1 68 - 1 - HB3 ARG 94 - HD3 ARG 294 lone 1 63 - 1 - HB3 ARG 94 - HD3 ARG 71 lone 0 69 - 0 - HB3 ARG 94 - HD3 ARG 271 lone 0 69 - 0 - Peak 456 from c13no.peaks (2.95, 3.17, 43.72 ppm; 3.00 A): 2 out of 44 assignments used, quality = 0.99: * HD2 ARG 58 + HD3 ARG 58 OK 97 97 - 100 - 1.8=100 HD2 ARG 94 + HD3 ARG 94 OK 53 53 - 100 - 1.8=100 HD2 ARG 58 - HD3 ARG 258 OK 44 97 - 46 - 2122/3.0=7, 3.0/2364=6, 3.0/2367=5, 3.5/1099=4...(19) HB2 TYR 59 - HD3 ARG 258 OK 20 98 - 21 - ~1773=3, 2365/3.0=2, 6.6/1102=2, 6.6/1099=2...(13) HB2 TYR 59 - HD3 ARG 58 OK 16 98 - 17 - ~1773=2, 2291/6.2=2, ~88=2, 2365/3.0=2...(9) HD2 ARG 94 - HD3 ARG 258 lone 3 89 - 4 - HD2 ARG 94 - HD3 ARG 58 lone 3 89 - 3 - HB2 CYS 53 - HD3 ARG 258 lone 3 64 - 5 - 2243/5.6=1 HB2 CYS 53 - HD3 ARG 58 lone 3 64 - 4 - 2243/6.0=1 HD2 ARG 52 - HD3 ARG 258 lone 2 89 - 3 - HD2 ARG 52 - HD3 ARG 58 lone 2 89 - 3 - HD2 ARG 58 - HD3 ARG 294 lone 2 61 - 4 - HB3 HIS 69 - HD3 ARG 258 lone 2 98 - 2 - HB3 HIS 69 - HD3 ARG 58 lone 2 98 - 2 - HD2 ARG 58 - HD3 ARG 94 lone 2 61 - 3 - HB3 ASP 62 - HD3 ARG 258 lone 2 74 - 3 - HB3 ASP 62 - HD3 ARG 58 lone 2 74 - 2 - HG SER 63 - HD3 ARG 258 lone 1 88 - 1 - HG SER 63 - HD3 ARG 58 lone 1 88 - 1 - HB2 HIS 75 - HD3 ARG 258 lone 1 88 - 1 - HB2 HIS 75 - HD3 ARG 58 lone 1 88 - 1 - HB2 TYR 59 - HD3 ARG 294 lone 1 62 - 1 - HB2 TYR 59 - HD3 ARG 94 lone 1 62 - 1 - HD2 ARG 52 - HD3 ARG 294 lone 0 53 - 1 - HE3 LYS 76 - HD3 ARG 258 lone 0 89 - 0 - HE3 LYS 76 - HD3 ARG 58 lone 0 89 - 0 - HD2 ARG 52 - HD3 ARG 94 lone 0 53 - 1 - HB2 HIS 75 - HD3 ARG 294 lone 0 52 - 1 - HB3 HIS 69 - HD3 ARG 294 lone 0 62 - 0 - HB2 HIS 75 - HD3 ARG 94 lone 0 52 - 1 - HB3 HIS 69 - HD3 ARG 94 lone 0 62 - 0 - HE3 LYS 76 - HD3 ARG 294 lone 0 53 - 1 - HE3 LYS 76 - HD3 ARG 94 lone 0 53 - 1 - HE3 LYS 67 - HD3 ARG 258 lone 0 64 - 0 - HE3 LYS 67 - HD3 ARG 58 lone 0 64 - 0 - HD2 ARG 94 - HD3 ARG 294 lone 0 53 - 0 - HG SER 63 - HD3 ARG 94 lone 0 52 - 0 - HG SER 63 - HD3 ARG 294 lone 0 52 - 0 - HB3 ASP 62 - HD3 ARG 294 lone 0 42 - 0 - HB3 ASP 62 - HD3 ARG 94 lone 0 42 - 0 - HE3 LYS 67 - HD3 ARG 94 lone 0 35 - 0 - HE3 LYS 67 - HD3 ARG 294 lone 0 35 - 0 - HB2 CYS 53 - HD3 ARG 294 lone 0 35 - 0 - HB2 CYS 53 - HD3 ARG 94 lone 0 35 - 0 - Peak 457 from c13no.peaks (1.34, 3.17, 43.79 ppm; 3.73 A): 5 out of 24 assignments used, quality = 1.00: HB3 ARG 58 + HD3 ARG 58 OK 88 88 - 100 - 3.5=100 * HG3 ARG 58 + HD3 ARG 58 OK 85 85 - 100 - 3.0=100 HG3 ARG 58 + HD3 ARG 258 OK 64 85 - 76 - 1.8/2364=13, 2367=13, 2609/3.0=11, ~2122=9...(25) HB3 ARG 58 + HD3 ARG 258 OK 64 88 - 73 - 1519/3.0=13, 3.0/2364=10, 1099=10, 1.8/1102=9...(24) HG2 ARG 94 + HD3 ARG 94 OK 52 52 - 100 - 3.0=100 HG LEU 79 - HD3 ARG 258 OK 11 90 - 12 - 2367=2, 2609/3.0=2, ~1265=1, ~1264=1 HG LEU 79 - HD3 ARG 58 OK 10 90 - 11 - 2367=2, 2609/3.0=2, ~1264=1, ~1265=1 HG13 ILE 61 - HD3 ARG 258 lone 7 78 - 9 - ~2159=1 HG13 ILE 61 - HD3 ARG 58 lone 6 78 - 8 - ~2159=1 HG2 ARG 94 - HD3 ARG 258 lone 5 93 - 5 - HG2 ARG 94 - HD3 ARG 58 lone 4 93 - 5 - HB3 ARG 58 - HD3 ARG 294 lone 4 47 - 9 - 1.8/1102=1 HG3 ARG 58 - HD3 ARG 294 lone 4 45 - 9 - 2367=1, 1.8/2364=1 HB3 ARG 58 - HD3 ARG 94 lone 4 47 - 8 - HG3 ARG 58 - HD3 ARG 94 lone 4 45 - 9 - 2367=1 HG13 ILE 61 - HD3 ARG 294 lone 2 40 - 5 - HG13 ILE 61 - HD3 ARG 94 lone 2 40 - 5 - HB3 LEU 50 - HD3 ARG 58 lone 1 54 - 1 - HB3 LEU 50 - HD3 ARG 258 lone 1 54 - 1 - HG LEU 79 - HD3 ARG 294 lone 1 49 - 2 - HG LEU 79 - HD3 ARG 94 lone 1 49 - 1 - HG2 ARG 94 - HD3 ARG 294 lone 0 52 - 1 - HB3 LEU 50 - HD3 ARG 294 lone 0 26 - 1 - HB3 LEU 50 - HD3 ARG 94 lone 0 26 - 1 - Peak 461 from c13no.peaks (2.95, 2.95, 43.92 ppm; diagonal): 2 out of 3 assignments used, quality = 0.96: * HD2 ARG 58 + HD2 ARG 58 OK 81 81 - 100 HD2 ARG 52 + HD2 ARG 52 OK 76 76 - 100 HD2 ARG 94 - HD2 ARG 94 OK 41 41 - 100 Peak 463 from c13no.peaks (1.35, 2.95, 43.78 ppm; 3.49 A): 5 out of 30 assignments used, quality = 1.00: * HG3 ARG 58 + HD2 ARG 58 OK 92 92 - 100 - 3.0=100 HB3 ARG 58 + HD2 ARG 58 OK 86 89 - 97 - 3.5=96, 1525/6.2=3, 3.0/1395=3, 4.0/2382=3 HG2 ARG 94 + HD2 ARG 94 OK 78 78 - 100 - 3.0=100 HG3 ARG 58 + HD2 ARG 258 OK 66 92 - 73 - 1.8/2122=12, 2609/3.0=10, 2367/1.8=9, ~2364=8...(29) HB3 ARG 58 + HD2 ARG 258 OK 62 89 - 70 - 1519/3.0=11, 3.0/2122=9, 1099/1.8=8, ~1520=7...(25) HG LEU 79 - HD2 ARG 258 poor 10 96 - 10 - 2609/3.0=2, 2367/1.8=1 HG LEU 79 - HD2 ARG 58 lone 9 96 - 9 - 2609/3.0=2, 2367/1.8=1 HG13 ILE 61 - HD2 ARG 258 lone 7 77 - 9 - ~774=1 HG13 ILE 61 - HD2 ARG 58 lone 7 77 - 9 - ~774=1 HG3 ARG 58 - HD2 ARG 294 lone 6 74 - 8 - 1.8/2122=1 HG3 ARG 58 - HD2 ARG 94 lone 6 74 - 8 - 1.8/2122=1 HB3 ARG 58 - HD2 ARG 294 lone 6 71 - 8 - HB3 ARG 58 - HD2 ARG 94 lone 5 71 - 7 - HG2 ARG 94 - HD2 ARG 258 lone 4 95 - 4 - HG2 ARG 94 - HD2 ARG 58 lone 4 95 - 4 - HG LEU 79 - HD2 ARG 252 lone 4 78 - 5 - HG LEU 79 - HD2 ARG 52 lone 3 78 - 4 - HB3 ARG 58 - HD2 ARG 252 lone 3 71 - 5 - HB3 ARG 58 - HD2 ARG 52 lone 3 71 - 5 - HG13 ILE 61 - HD2 ARG 294 lone 3 60 - 5 - ~774=2 HG13 ILE 61 - HD2 ARG 94 lone 3 60 - 5 - ~774=2 HG3 ARG 58 - HD2 ARG 252 lone 3 74 - 4 - HG3 ARG 58 - HD2 ARG 52 lone 3 74 - 4 - HG13 ILE 61 - HD2 ARG 52 lone 1 60 - 2 - HG13 ILE 61 - HD2 ARG 252 lone 1 60 - 2 - 1593/6.1=1 HG LEU 79 - HD2 ARG 294 lone 1 79 - 1 - HG LEU 79 - HD2 ARG 94 lone 1 79 - 1 - HG2 ARG 94 - HD2 ARG 252 lone 1 77 - 1 - HG2 ARG 94 - HD2 ARG 52 lone 1 77 - 1 - HG2 ARG 94 - HD2 ARG 294 lone 1 78 - 1 - Peak 467 from c13no.peaks (3.82, 3.83, 43.55 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 475 from c13no.peaks (4.34, 3.22, 43.60 ppm; 5.50 A): 0 out of 4 assignments used, low quality = 0.00: HA ASN 65 - HD3 ARG 294 poor 10 80 - 12 - 970/6.0=5, 699/8.4=4 HA ASN 65 - HD3 ARG 94 lone 3 80 - 4 - 970/6.3=2 HA ASN 65 - HD3 ARG 271 lone 1 72 - 2 - HA ASN 65 - HD3 ARG 71 lone 1 72 - 2 - Peak 476 from c13no.peaks (1.78, 3.22, 43.61 ppm; 2.76 A): 0 out of 12 assignments used, low quality = 0.00: HD3 LYS 73 - HD3 ARG 271 lone 6 80 - 8 - 3.0/477=8 HD3 LYS 73 - HD3 ARG 71 lone 5 80 - 6 - 3.0/1135=6 HD3 LYS 73 - HD3 ARG 294 lone 2 75 - 3 - 3.0/477=3 HD3 LYS 73 - HD3 ARG 94 lone 2 75 - 3 - 3.0/477=3 HB3 LEU 82 - HD3 ARG 271 lone 0 75 - 0 - HB3 LEU 82 - HD3 ARG 71 lone 0 75 - 0 - HB3 LEU 82 - HD3 ARG 294 lone 0 69 - 0 - HB3 LEU 82 - HD3 ARG 94 lone 0 69 - 0 - HG LEU 82 - HD3 ARG 271 lone 0 48 - 0 - HG LEU 82 - HD3 ARG 71 lone 0 48 - 0 - HG LEU 82 - HD3 ARG 294 lone 0 44 - 0 - HG LEU 82 - HD3 ARG 94 lone 0 44 - 0 - Peak 477 from c13no.peaks (1.66, 3.22, 43.63 ppm; 2.40 A): 0 out of 16 assignments used, low quality = 0.00: HG3 LYS 73 - HD3 ARG 271 lone 5 78 - 7 - 3.0/476=6 HG3 LYS 73 - HD3 ARG 71 lone 4 78 - 5 - 3.0/476=5 HG3 LYS 73 - HD3 ARG 294 lone 2 71 - 2 - 3.0/476=2 HG3 LYS 73 - HD3 ARG 94 lone 2 71 - 2 - 3.0/476=2 HB2 LEU 54 - HD3 ARG 271 lone 1 76 - 1 - HB2 LEU 54 - HD3 ARG 71 lone 1 76 - 1 - HG2 LYS 67 - HD3 ARG 94 lone 0 46 - 1 - HB2 LEU 54 - HD3 ARG 294 lone 0 68 - 0 - HB2 LEU 54 - HD3 ARG 94 lone 0 68 - 0 - HG2 LYS 67 - HD3 ARG 271 lone 0 52 - 1 - HG3 LYS 76 - HD3 ARG 294 lone 0 50 - 1 - HG3 LYS 76 - HD3 ARG 94 lone 0 50 - 1 - HG2 LYS 67 - HD3 ARG 294 lone 0 46 - 1 - HG2 LYS 67 - HD3 ARG 71 lone 0 52 - 0 - HG3 LYS 76 - HD3 ARG 71 lone 0 57 - 0 - HG3 LYS 76 - HD3 ARG 271 lone 0 57 - 0 - Peak 487 from c13no.peaks (1.78, 1.78, 42.90 ppm; diagonal): 1 out of 1 assignment used, quality = 0.49: * HB3 LEU 82 + HB3 LEU 82 OK 49 49 - 100 Peak 493 from c13no.peaks (1.31, 1.25, 42.81 ppm; 2.98 A): 2 out of 20 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 99 100 - 100 - 3.0=100 HG LEU 45 + HB3 LEU 245 OK 65 100 - 65 - 2.1/1006=8, 816/3.1=8, 1011/1.8=6, ~1994=6...(27) HB3 LEU 50 - HB2 LEU 50 OK 43 43 - 100 - 1.8=100 HB3 LEU 50 - HB2 LEU 250 OK 35 43 - 81 - 2465=14, 2470/3.1=8, 1272/3.0=8, ~1258=7...(40) HB3 LEU 50 - HB3 LEU 245 OK 26 98 - 27 - 2465=5, 5.6/2096=3, 5.6/2097=3, 1011/1.8=2...(11) HB3 LEU 50 - HB3 LEU 45 OK 26 98 - 26 - 2465=5, 5.6/2096=3, 5.6/2097=3, 1011/1.8=2...(11) HB3 ARG 58 - HB3 LEU 245 poor 9 73 - 13 - 376/3.0=2, 1011/1.8=1, ~1393=1, 833/3.1=1 HB3 ARG 58 - HB3 LEU 45 poor 9 73 - 12 - 376/3.0=1, 1011/1.8=1, ~1393=1, 6.7/92=1 HG LEU 45 - HB2 LEU 50 poor 8 45 - 17 - 3.0/1010=2, ~833=1, 1341/3.1=1, 1272/2.9=1...(11) HG LEU 45 - HB2 LEU 250 poor 8 45 - 17 - 3.0/1010=2, ~833=2, 1341/3.1=1, 1272/3.0=1...(11) HG13 ILE 61 - HB2 LEU 50 poor 5 34 - 13 - ~2469=1, 1260/3.1=1, ~328=1, 1272/2.9=1 HG13 ILE 61 - HB2 LEU 250 poor 5 34 - 13 - ~2469=1, 1260/3.1=1, ~328=1, 1272/3.0=1...(6) HG13 ILE 61 - HB3 LEU 245 lone 3 86 - 3 - HG13 ILE 61 - HB3 LEU 45 lone 3 86 - 3 - HB3 ARG 58 - HB2 LEU 250 lone 1 27 - 3 - HB3 ARG 58 - HB2 LEU 50 lone 1 27 - 3 - HG2 ARG 94 - HB3 LEU 245 lone 1 60 - 1 - HG2 ARG 94 - HB3 LEU 45 lone 1 60 - 1 - HG2 ARG 94 - HB2 LEU 50 lone 0 21 - 1 - HG2 ARG 94 - HB2 LEU 250 lone 0 21 - 1 - Peak 506 from c13no.peaks (4.10, 2.92, 42.47 ppm; 3.65 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA ASP 62 - HB3 ASP 62 Peak 517 from c13no.peaks (3.06, 3.07, 42.32 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 520 from c13no.peaks (2.60, 2.61, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 0.88: * HB2 ASP 42 + HB2 ASP 42 OK 88 88 - 100 Peak 522 from c13no.peaks (0.98, 1.86, 41.88 ppm; 3.17 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 54 + HB3 LEU 54 OK 99 99 - 100 - 3.1=100 QD1 LEU 54 + HB3 LEU 254 OK 84 99 - 85 - 1352/1.8=14, 1353=11, 2.1/1110=11, 756/3.0=11...(37) QD1 LEU 54 - HB3 LEU 66 OK 20 95 - 21 - 1353=3, 2.1/2515=3, 3.1/1112=2, 2.1/1110=2...(7) QD1 LEU 54 - HB3 LEU 266 OK 19 95 - 20 - 1353=3, 2.1/2515=3, 3.1/1112=2, 2.1/1110=2...(7) HB2 ARG 58 - HB3 LEU 254 lone 2 77 - 3 - HB2 ARG 58 - HB3 LEU 54 lone 2 77 - 3 - HB2 ARG 58 - HB3 LEU 66 lone 2 71 - 2 - HB2 ARG 58 - HB3 LEU 266 lone 2 71 - 2 - Peak 523 from c13no.peaks (0.88, 1.86, 41.90 ppm; 3.33 A): 2 out of 20 assignments used, quality = 1.00: * QD2 LEU 54 + HB3 LEU 54 OK 98 98 - 100 - 3.1=100 QD2 LEU 54 + HB3 LEU 254 OK 88 98 - 89 - 907/1.8=18, 2.1/522=13, 908/3.1=12, 2.1/1110=12...(39) QD2 LEU 54 - HB3 LEU 266 OK 26 91 - 29 - 1518/3.9=5, 905/6.0=4, 2515=3, 2.1/522=3...(10) QD2 LEU 54 - HB3 LEU 66 OK 26 91 - 29 - 1518/4.1=4, 905/5.8=4, 2515=3, 2.1/522=3...(10) QD2 LEU 82 - HB3 LEU 254 poor 8 78 - 10 - 2529/3.0=1, 2.1/1110=1, 1114/1.8=1 QD2 LEU 82 - HB3 LEU 54 poor 8 78 - 10 - 2529/2.9=2, 2.1/1110=1, 1114/1.8=1 QG2 VAL 102 - HB3 LEU 254 lone 6 99 - 6 - QG1 VAL 102 - HB3 LEU 254 lone 6 98 - 6 - QG2 VAL 102 - HB3 LEU 54 lone 6 99 - 6 - QG1 VAL 102 - HB3 LEU 54 lone 6 98 - 6 - HB2 LEU 45 - HB3 LEU 254 lone 3 99 - 3 - HB2 LEU 45 - HB3 LEU 54 lone 3 99 - 3 - QG1 VAL 102 - HB3 LEU 266 lone 2 90 - 2 - QG1 VAL 102 - HB3 LEU 66 lone 2 90 - 2 - QG2 VAL 102 - HB3 LEU 266 lone 2 92 - 2 - QG2 VAL 102 - HB3 LEU 66 lone 2 92 - 2 - HB2 LEU 45 - HB3 LEU 266 lone 2 92 - 2 - HB2 LEU 45 - HB3 LEU 66 lone 2 92 - 2 - QD2 LEU 82 - HB3 LEU 266 lone 1 68 - 2 - QD2 LEU 82 - HB3 LEU 66 lone 1 68 - 2 - Peak 525 from c13no.peaks (1.74, 1.67, 41.96 ppm; 3.20 A): 2 out of 8 assignments used, quality = 0.99: * HG LEU 54 + HB2 LEU 54 OK 95 95 - 100 - 2.9=100 HG LEU 54 + HB2 LEU 254 OK 82 95 - 87 - 2.1/907=15, 2.1/1352=13, 1110/1.8=12, 756/3.1=10...(40) HG LEU 82 - HB2 LEU 54 lone 9 92 - 10 - 1110/1.8=1, 2516/3.1=1, 1356/3.1=1 HG LEU 82 - HB2 LEU 254 lone 9 92 - 10 - 1110/1.8=1, 2516/3.1=1, 1356/3.1=1, 2.1/1114=1 HG3 ARG 94 - HB2 LEU 254 lone 1 55 - 2 - HG3 ARG 94 - HB2 LEU 54 lone 1 55 - 2 - HD3 LYS 77 - HB2 LEU 254 lone 1 58 - 2 - HD3 LYS 77 - HB2 LEU 54 lone 1 58 - 2 - Peak 526 from c13no.peaks (0.98, 1.67, 41.90 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 54 + HB2 LEU 54 OK 98 98 - 100 - 3.1=100 QD1 LEU 54 + HB2 LEU 254 OK 91 98 - 93 - 1352=23, 2.1/907=18, 522/1.8=15, 2.1/525=15...(39) HB2 ARG 58 - HB2 LEU 254 lone 4 75 - 5 - 1522/8.5=1, 6.0/1722=1 HB2 ARG 58 - HB2 LEU 54 lone 2 75 - 3 - Peak 528 from c13no.peaks (3.87, 1.60, 41.44 ppm; 3.90 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 79 + HB3 LEU 79 OK 99 99 - 100 - 3.0=100 HA LEU 79 + HB3 LEU 279 OK 91 99 - 91 - 254=14, 258/3.1=13, 531/1.8=12, 3.0/1124=11...(36) HD3 PRO 37 - HB3 LEU 279 OK 11 100 - 11 - 531/1.8=2, ~531=1, 939/3.1=1 HD2 PRO 37 - HB3 LEU 279 OK 11 100 - 11 - 531/1.8=2, ~531=1, 939/3.1=1 HD2 PRO 37 - HB3 LEU 79 lone 10 100 - 10 - 531/1.8=1 HD3 PRO 37 - HB3 LEU 79 lone 10 100 - 10 - 531/1.8=1 HD2 PRO 43 - HB3 LEU 279 poor 8 80 - 10 - 391/1656=4, 531/1.8=1, 583/3.9=1, ~1657=1 HD2 PRO 43 - HB3 LEU 79 lone 8 80 - 9 - 391/1656=3, 531/1.8=1, 583/4.0=1 HA THR 64 - HB3 LEU 279 lone 7 97 - 7 - HA THR 64 - HB3 LEU 79 lone 7 97 - 7 - 546/4.2=1 HB2 SER 100 - HB3 LEU 279 lone 2 93 - 2 - HB2 SER 100 - HB3 LEU 79 lone 2 93 - 2 - HB3 SER 88 - HB3 LEU 279 lone 2 90 - 2 - HB3 SER 88 - HB3 LEU 79 lone 1 90 - 2 - Peak 529 from c13no.peaks (0.74, 1.60, 41.39 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + HB3 LEU 79 OK 99 99 - 100 - 3.1=100 QD2 LEU 79 + HB3 LEU 279 OK 89 99 - 90 - 532/1.8=15, 2.1/530=13, 2.1/1107=13, 940/3.1=13...(34) QD2 LEU 66 - HB3 LEU 279 OK 11 85 - 13 - 532/1.8=2, 548/4.2=2, 257/2.9=1, 940/3.1=1 QD2 LEU 66 - HB3 LEU 79 OK 11 85 - 12 - 548/4.2=2, 532/1.8=2, 257/3.0=1, 940/3.1=1 Peak 530 from c13no.peaks (0.63, 1.60, 41.43 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 79 + HB3 LEU 79 OK 100 100 - 100 - 3.1=100 QD1 LEU 79 + HB3 LEU 279 OK 94 100 - 95 - 1338=17, 2.1/529=17, 1106/1.8=17, 258/2.9=15...(34) QD2 LEU 45 - HB3 LEU 279 OK 12 96 - 12 - 1106/1.8=2, 258/2.9=1 QD2 LEU 45 - HB3 LEU 79 OK 11 96 - 12 - 1106/1.8=2, 258/3.0=1 Peak 531 from c13no.peaks (3.87, 1.45, 41.44 ppm; 4.00 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 79 + HB2 LEU 79 OK 98 98 - 100 - 3.0=100 HA LEU 79 + HB2 LEU 279 OK 90 98 - 92 - 258/3.1=14, 528/1.8=13, 257/3.1=11, 3.0/1124=11...(35) HD3 PRO 37 - HB2 LEU 279 OK 12 99 - 12 - 528/1.8=2, 939/3.1=1, ~528=1, 546/4.2=1 HD2 PRO 37 - HB2 LEU 279 OK 12 99 - 12 - 528/1.8=2, 939/3.1=1, ~528=1, 546/4.2=1 HD2 PRO 37 - HB2 LEU 79 OK 11 99 - 11 - 528/1.8=1 HD3 PRO 37 - HB2 LEU 79 OK 11 99 - 11 - 528/1.8=1 HD2 PRO 43 - HB2 LEU 279 poor 9 78 - 11 - 391/2578=3, 1.8/1657=2, 528/1.8=1, 583/3.9=1 HD2 PRO 43 - HB2 LEU 79 poor 8 78 - 10 - 391/2578=3, 1.8/1657=1, 528/1.8=1, 583/4.0=1 HA THR 64 - HB2 LEU 279 lone 7 96 - 7 - 546/4.2=1 HA THR 64 - HB2 LEU 79 lone 7 96 - 7 - 546/4.2=1 HB3 SER 88 - HB2 LEU 279 lone 2 88 - 3 - HB3 SER 88 - HB2 LEU 79 lone 2 88 - 3 - HB2 SER 100 - HB2 LEU 279 lone 2 91 - 2 - HB2 SER 100 - HB2 LEU 79 lone 2 91 - 2 - Peak 532 from c13no.peaks (0.74, 1.45, 41.45 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 - 100 - 3.1=100 QD2 LEU 79 + HB2 LEU 279 OK 92 100 - 92 - 529/1.8=16, 2.1/1106=14, 2.1/1108=14, 940/3.1=13...(34) QD2 LEU 66 - HB2 LEU 279 OK 13 89 - 14 - 548/4.2=2, 529/1.8=2, 257/2.9=1, 940/3.1=1 QD2 LEU 66 - HB2 LEU 79 OK 12 89 - 14 - 548/4.2=2, 529/1.8=2, 257/3.0=1, 940/3.1=1 Peak 539 from c13no.peaks (2.73, 2.71, 41.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: * HB2 ASP 44 + HB2 ASP 44 OK 60 60 - 100 Peak 540 from c13no.peaks (2.68, 2.70, 41.29 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 541 from c13no.peaks (2.55, 2.71, 41.32 ppm; 2.56 A): 1 out of 12 assignments used, quality = 0.55: * HB3 ASP 44 + HB2 ASP 44 OK 55 55 - 100 - 1.8=100 HB3 ASP 44 - HB2 ASP 244 lone 5 55 - 10 - 838/4.1=2, 4.0/840=2, 334/3.0=2, 784/4.3=2 HB3 TYR 59 - HB2 ASP 244 lone 3 41 - 8 - 4.0/1822=4 HB2 PHE 60 - HB2 ASP 244 lone 3 47 - 7 - 2.5/108=2, 1.8/1699=1 HB2 PHE 60 - HB2 ASP 44 lone 3 47 - 7 - 2.5/108=2, 1.8/1699=1 HB3 TYR 59 - HB2 ASP 44 lone 3 41 - 8 - 4.0/1822=3 HB2 HIS 69 - HB2 ASP 244 lone 1 52 - 1 - HB2 HIS 69 - HB2 ASP 44 lone 1 52 - 1 - HG3 GLN 81 - HB2 ASP 44 lone 0 46 - 1 - HG3 GLN 81 - HB2 ASP 244 lone 0 46 - 1 - HG2 GLU 91 - HB2 ASP 244 lone 0 54 - 0 - HG2 GLU 91 - HB2 ASP 44 lone 0 54 - 0 - Peak 542 from c13no.peaks (4.40, 2.91, 40.66 ppm; 3.52 A): 2 out of 12 assignments used, quality = 0.93: * HA ASP 74 + HB3 ASP 74 OK 89 89 - 100 - 3.0=100 HA ASP 74 + HB3 ASP 274 OK 39 89 - 44 - 543/1.8=10, 3.0/1061=8, 3.0/1832=6, ~1831=4...(13) HA PRO 46 - HB3 ASP 274 lone 5 89 - 6 - 521/4.6=2, 3.6/2546=2 HA PRO 46 - HB3 ASP 74 lone 5 89 - 6 - 521/4.4=2, 3.6/2546=1 HA SER 83 - HB3 ASP 274 lone 1 87 - 2 - HA SER 83 - HB3 ASP 74 lone 1 87 - 1 - HA ARG 71 - HB3 ASP 74 lone 1 53 - 2 - HA PRO 86 - HB3 ASP 274 lone 1 88 - 1 - HA PRO 86 - HB3 ASP 74 lone 1 88 - 1 - HA ARG 71 - HB3 ASP 274 lone 1 53 - 2 - HA GLU 90 - HB3 ASP 274 lone 1 85 - 1 - HA GLU 90 - HB3 ASP 74 lone 1 85 - 1 - Peak 543 from c13no.peaks (4.40, 2.74, 40.61 ppm; 3.57 A): 2 out of 12 assignments used, quality = 0.86: * HA ASP 74 + HB2 ASP 74 OK 78 78 - 100 - 3.0=100 HA ASP 74 + HB2 ASP 274 OK 35 78 - 46 - 542/1.8=10, 3.0/1061=8, 3.0/1831=7, 3.6/1830=4...(13) HA PRO 46 - HB2 ASP 274 lone 3 78 - 4 - 521/4.6=2, 542/1.8=1 HA PRO 46 - HB2 ASP 74 lone 3 78 - 4 - 521/4.4=2, 542/1.8=1 HA SER 83 - HB2 ASP 274 lone 1 76 - 1 - HA SER 83 - HB2 ASP 74 lone 1 76 - 1 - HA ARG 71 - HB2 ASP 74 lone 1 44 - 2 - HA PRO 86 - HB2 ASP 274 lone 1 77 - 1 - HA PRO 86 - HB2 ASP 74 lone 1 77 - 1 - HA ARG 71 - HB2 ASP 274 lone 1 44 - 2 - HA GLU 90 - HB2 ASP 274 lone 1 73 - 1 - HA GLU 90 - HB2 ASP 74 lone 1 73 - 1 - Peak 552 from c13no.peaks (2.89, 2.89, 39.20 ppm; diagonal): 2 out of 3 assignments used, quality = 0.96: * HB3 TYR 101 + HB3 TYR 101 OK 80 80 - 100 HB2 ASN 38 + HB2 ASN 38 OK 79 79 - 100 HB3 ASN 65 - HB3 ASN 65 OK 44 44 - 100 Peak 553 from c13no.peaks (2.77, 2.89, 39.17 ppm; 2.40 A): 2 out of 16 assignments used, quality = 0.77: * HB3 ASN 38 + HB2 ASN 38 OK 70 70 - 100 - 1.8=100 HB3 ASN 38 + HB2 ASN 238 OK 25 70 - 36 - 554=11, 1782/3.0=4, ~554=3, 338/3.9=3...(16) HB3 ASN 38 - HB3 TYR 101 lone 2 69 - 3 - HB3 ASN 38 - HB3 TYR 301 lone 2 69 - 3 - HB2 ASP 74 - HB2 ASN 238 lone 2 69 - 3 - HB2 ASP 74 - HB2 ASN 38 lone 2 69 - 3 - HB3 CYS 53 - HB2 ASN 238 lone 1 72 - 2 - HB3 CYS 53 - HB2 ASN 38 lone 1 72 - 2 - HG3 GLU 93 - HB2 ASN 238 lone 1 61 - 1 - HG3 GLU 93 - HB2 ASN 38 lone 1 61 - 1 - HB3 CYS 53 - HB3 TYR 301 lone 0 71 - 0 - HB3 CYS 53 - HB3 TYR 101 lone 0 71 - 0 - HB2 ASP 74 - HB3 TYR 301 lone 0 68 - 0 - HB2 ASP 74 - HB3 TYR 101 lone 0 68 - 0 - HG3 GLU 93 - HB3 TYR 101 lone 0 60 - 0 - HG3 GLU 93 - HB3 TYR 301 lone 0 60 - 0 - Peak 554 from c13no.peaks (2.89, 2.78, 39.16 ppm; 2.40 A): 2 out of 10 assignments used, quality = 0.77: * HB2 ASN 38 + HB3 ASN 38 OK 69 69 - 100 - 1.8=100 HB2 ASN 38 + HB3 ASN 238 OK 25 69 - 36 - 553=11, 3.0/1782=3, ~553=3, 4.1/338=3...(16) HB3 ASN 65 - HB3 ASN 38 lone 3 64 - 4 - HB3 ASN 65 - HB3 ASN 238 lone 2 64 - 4 - HB3 TYR 101 - HB3 ASN 38 lone 2 69 - 3 - HB3 TYR 101 - HB3 ASN 238 lone 2 69 - 3 - HB3 ASP 74 - HB3 ASN 238 lone 2 64 - 2 - HB3 ASP 74 - HB3 ASN 38 lone 2 64 - 2 - HA LEU 66 - HB3 ASN 38 lone 1 36 - 2 - ~1802=1 HA LEU 66 - HB3 ASN 238 lone 1 36 - 2 - ~1802=1 Peak 555 from c13no.peaks (4.34, 2.75, 39.40 ppm; 4.13 A): 2 out of 8 assignments used, quality = 0.86: * HA ASN 65 + HB2 ASN 65 OK 78 78 - 100 - 3.0=100 HA ASN 65 + HB2 ASN 265 OK 38 78 - 49 - 273=13, 2.9/416=11, 1542/1.8=7, 3.6/718=7...(12) HA ASN 65 - HB3 ASN 38 poor 9 56 - 15 - 1137/1.8=3, 155/5.8=3, 273=2, ~412=2...(7) HA ASN 65 - HB3 ASN 238 poor 8 56 - 14 - 1137/1.8=3, 155/5.9=2, 273=2, ~412=2 HA ALA 96 - HB2 ASN 65 poor 7 45 - 16 - 723/4.4=4, 1573/3.5=3, 418/3.9=2, 1044/3.5=2...(6) HA ALA 96 - HB2 ASN 265 poor 7 45 - 15 - 723/4.4=4, 1573/3.5=3, 418/4.0=2, 1044/3.5=2 HA ALA 96 - HB3 ASN 38 lone 0 31 - 2 - HA ALA 96 - HB3 ASN 238 lone 0 31 - 2 - Peak 556 from c13no.peaks (3.95, 1.99, 39.15 ppm; 3.42 A): 4 out of 4 assignments used, quality = 0.86: * HA ILE 61 + HB ILE 61 OK 62 62 - 100 - 3.0=100 HA ILE 61 + HB ILE 261 OK 54 62 - 87 - 8=15, 191/2.1=14, 3.2/192=10, 3.0/454=9...(42) HA2 GLY 49 + HB ILE 261 OK 11 64 - 17 - 191/2.1=3, 325/3.2=2, 457/3.9=2, 1582/2.9=2...(7) HA2 GLY 49 + HB ILE 61 OK 10 64 - 16 - 191/2.1=2, 457/4.0=2, 325/3.2=2, 1582/3.0=2...(7) Peak 557 from c13no.peaks (1.99, 1.99, 39.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: * HB ILE 61 + HB ILE 61 OK 83 83 - 100 Peak 558 from c13no.peaks (1.03, 1.99, 39.17 ppm; 3.20 A): 2 out of 6 assignments used, quality = 0.96: * QG2 ILE 61 + HB ILE 61 OK 85 85 - 100 - 2.1=100 QG2 ILE 61 + HB ILE 261 OK 75 85 - 88 - 192=18, 191/3.0=10, 196/3.2=9, 3.2/556=9...(47) HB2 LEU 66 - HB ILE 261 OK 21 79 - 27 - 773/2.9=3, 1170/3.2=3, 780/2.9=2, 9/3.0=2...(10) HB2 LEU 66 - HB ILE 61 OK 20 79 - 26 - 773/3.0=3, 1170/3.2=3, 780/3.0=2, 9/3.0=2...(8) QB ALA 95 - HB ILE 261 lone 2 75 - 2 - QB ALA 95 - HB ILE 61 lone 1 75 - 2 - Peak 559 from c13no.peaks (0.94, 1.99, 39.19 ppm; 3.39 A): 2 out of 12 assignments used, quality = 0.98: * QD1 ILE 61 + HB ILE 61 OK 88 88 - 100 - 3.2=100 QD1 ILE 61 + HB ILE 261 OK 80 88 - 90 - 326=18, 196/2.1=14, 2.1/1155=11, 3.1/192=10...(45) HG LEU 66 - HB ILE 261 OK 26 88 - 30 - 196/2.1=4, 3.0/558=3, 1221/2.9=3, 2640/7.1=2...(14) HG LEU 66 - HB ILE 61 OK 26 88 - 30 - 196/2.1=3, 3.0/558=3, 1221/3.0=3, 2640/6.9=3...(14) QD1 LEU 50 - HB ILE 61 OK 16 88 - 18 - 196/2.1=2, 10/3.0=2, 1221/3.0=2, 781/3.0=1...(6) QD1 LEU 50 - HB ILE 261 OK 16 88 - 18 - 196/2.1=2, 10/3.0=2, 1221/2.9=2, 781/2.9=2...(6) HB2 ARG 58 - HB ILE 261 OK 10 54 - 19 - 1.8/1156=2, 6.6/1766=2, 6.0/2627=1, 6.6/1769=1...(9) HB2 ARG 58 - HB ILE 61 poor 9 54 - 18 - 1.8/1156=2, 6.0/2627=1, 6.6/1766=1, ~194=1...(7) QG2 VAL 84 - HB ILE 261 lone 5 73 - 7 - ~1567=2, ~2161=1 QG2 VAL 84 - HB ILE 61 lone 5 73 - 7 - ~1567=2, ~2161=1 QD2 LEU 82 - HB ILE 61 lone 1 49 - 1 - QD2 LEU 82 - HB ILE 261 lone 1 49 - 1 - Peak 560 from c13no.peaks (3.06, 3.06, 38.92 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: * HB3 TYR 87 + HB3 TYR 87 OK 65 65 - 100 Peak 561 from c13no.peaks (4.05, 1.82, 38.63 ppm; 3.66 A): 0 out of 0 assignments used, low quality = 0.00: Peak 562 from c13no.peaks (1.82, 1.82, 38.63 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 563 from c13no.peaks (1.39, 1.82, 38.62 ppm; 3.43 A): 0 out of 0 assignments used, low quality = 0.00: Peak 564 from c13no.peaks (1.16, 1.82, 38.63 ppm; 3.82 A): 0 out of 0 assignments used, low quality = 0.00: Peak 565 from c13no.peaks (0.80, 1.82, 38.63 ppm; 3.07 A): 0 out of 0 assignments used, low quality = 0.00: Peak 566 from c13no.peaks (3.80, 3.11, 37.33 ppm; 3.38 A): 2 out of 16 assignments used, quality = 0.99: * HA PHE 70 + HB3 PHE 70 OK 98 98 - 100 - 3.0=100 HA PHE 70 + HB3 PHE 270 OK 61 98 - 62 - 270=14, 1512/2.5=11, 3.0/1511=8, 3.7/1508=8...(20) HA THR 68 - HB3 PHE 70 OK 37 97 - 39 - 3.6/491=6, 8.6=6, 2478/4.4=6, 4.8/2189=3...(12) HA THR 68 - HB3 PHE 270 OK 36 97 - 37 - 3.6/491=7, 2478/4.6=6, 4.8/2189=3, 170/2.5=3...(15) HA LYS 67 - HB3 PHE 270 OK 35 94 - 37 - 1979/2.5=9, 2189=7, ~575=5, 1985/4.0=4...(10) HA LYS 67 - HB3 PHE 70 OK 33 94 - 35 - 1979/2.4=9, 2189=6, ~575=5, 1985/4.1=4...(9) HA SER 63 - HB3 PHE 270 lone 8 98 - 8 - 3.6/1511=1, 1978/4.0=1 HA SER 63 - HB3 PHE 70 lone 8 98 - 8 - 3.6/1511=1, 1978/4.1=1 HB3 SER 63 - HB3 PHE 270 lone 6 81 - 7 - 1972/4.0=1, 4.4/1511=1 HB3 SER 63 - HB3 PHE 70 lone 5 81 - 7 - 1972/4.1=1, 4.4/1511=1 HD2 PRO 46 - HB3 PHE 270 lone 2 72 - 3 - HD2 PRO 46 - HB3 PHE 70 lone 2 72 - 3 - HA3 GLY 48 - HB3 PHE 270 lone 1 62 - 2 - HA3 GLY 48 - HB3 PHE 70 lone 1 62 - 2 - HA3 GLY 99 - HB3 PHE 70 lone 0 89 - 1 - HA3 GLY 99 - HB3 PHE 270 lone 0 89 - 1 - Peak 568 from c13no.peaks (4.29, 2.30, 36.38 ppm; 3.48 A): 0 out of 24 assignments used, low quality = 0.34: HA GLU 40 - HG2 GLU 293 OK 19 87 - 22 - 276=12, 3.0/571=5, 277/3.0=4, 3.0/1841=1 HA GLU 40 - HG2 GLU 93 OK 18 87 - 21 - 276=11, 3.0/571=4, 277/3.0=4, 3.0/1841=1 HA GLU 40 - HG3 GLU 85 lone 8 89 - 9 - 276=5, 3.0/571=2 HA GLU 40 - HG3 GLU 285 lone 8 89 - 9 - 276=4, 3.0/571=2 HA ALA 39 - HG2 GLU 293 lone 6 71 - 9 - 5.4/276=3, 5.7/571=2, 8.4/571=1, 3.6/1841=1 HA ALA 39 - HG2 GLU 93 lone 6 71 - 8 - 5.4/276=3, 5.7/571=1, 8.4/571=1 HA ALA 39 - HG3 GLU 85 lone 4 73 - 5 - 5.4/276=1 HA ALA 39 - HG3 GLU 285 lone 4 73 - 5 - 5.4/276=1 HA PRO 43 - HG3 GLU 85 lone 4 75 - 5 - 3.6/1537=2 HA PRO 43 - HG3 GLU 285 lone 4 75 - 5 - 3.6/1537=2 HA PRO 43 - HG2 GLU 93 lone 3 73 - 4 - 3.6/1537=1 HA PRO 43 - HG2 GLU 293 lone 3 73 - 4 - 3.6/1537=1 HA LEU 82 - HG3 GLU 85 lone 1 91 - 1 - HA LEU 82 - HG3 GLU 285 lone 1 91 - 1 - HA ALA 96 - HG2 GLU 93 lone 1 65 - 2 - HA VAL 102 - HG3 GLU 85 lone 1 92 - 1 - HA VAL 102 - HG3 GLU 285 lone 1 92 - 1 - HA LEU 82 - HG2 GLU 293 lone 1 89 - 1 - HA LEU 82 - HG2 GLU 93 lone 1 89 - 1 - HA VAL 102 - HG2 GLU 93 lone 1 90 - 1 - HA VAL 102 - HG2 GLU 293 lone 1 90 - 1 - HA ALA 96 - HG2 GLU 293 lone 0 65 - 1 - HA ALA 96 - HG3 GLU 285 lone 0 66 - 0 - HA ALA 96 - HG3 GLU 85 lone 0 66 - 0 - Peak 569 from c13no.peaks (2.30, 2.30, 36.41 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HG2 GLU 93 + HG2 GLU 93 OK 95 95 - 100 HG3 GLU 85 + HG3 GLU 85 OK 79 79 - 100 Peak 570 from c13no.peaks (2.05, 2.30, 36.48 ppm; 2.40 A): 2 out of 36 assignments used, quality = 0.68: * HB3 GLU 93 + HG2 GLU 93 OK 55 94 - 59 - 3.0=52, 3.0/234=6, 295/5.0=3, 173/5.2=2 HB2 GLU 85 + HG3 GLU 85 OK 29 56 - 53 - 3.0=51, 4.0/903=3 HB3 GLU 91 - HG2 GLU 93 poor 9 87 - 11 - 3.8/941=3, 8.7/234=3, 3.0/1536=1, 51/8.2=1 HB2 GLU 85 - HG3 GLU 285 poor 6 56 - 12 - 3.0/347=2, 1.8/2197=2, 4.0/903=2, 1543/3.8=2 HB3 GLU 93 - HG2 GLU 293 lone 5 94 - 5 - 3.0/234=1 HB3 GLU 90 - HG2 GLU 93 lone 5 66 - 7 - 4.5/941=3, 4.0/204=2 HB3 GLU 91 - HG2 GLU 293 lone 4 87 - 5 - 3.8/941=2 HG2 PRO 37 - HG2 GLU 93 lone 3 76 - 4 - 2.3/571=3 HG2 PRO 37 - HG2 GLU 293 lone 3 76 - 4 - 2.3/571=3 HG3 ARG 78 - HG3 GLU 85 lone 3 66 - 5 - ~1463=1 HG3 ARG 78 - HG3 GLU 285 lone 3 66 - 5 - ~1463=1 HB2 GLU 85 - HG2 GLU 93 lone 3 71 - 4 - HB2 GLU 85 - HG2 GLU 293 lone 3 71 - 4 - HB3 GLU 90 - HG2 GLU 293 lone 3 66 - 4 - 4.5/941=2, 4.0/204=1 HB3 GLU 91 - HG3 GLU 285 lone 2 70 - 4 - HB3 GLU 91 - HG3 GLU 85 lone 2 70 - 3 - HB3 GLU 93 - HG3 GLU 285 lone 2 77 - 3 - 1534/3.8=1 HB3 GLU 93 - HG3 GLU 85 lone 2 77 - 3 - 1534/3.9=1 HG2 PRO 37 - HG3 GLU 285 lone 2 60 - 3 - 2.3/571=2 HG2 PRO 37 - HG3 GLU 85 lone 2 60 - 3 - 2.3/571=2 HG3 PRO 43 - HG3 GLU 85 lone 2 54 - 3 - 763=2 HG3 PRO 43 - HG3 GLU 285 lone 2 54 - 3 - 763=2 HB3 PRO 43 - HG3 GLU 85 lone 2 62 - 3 - HB3 PRO 43 - HG3 GLU 285 lone 2 62 - 3 - HB3 GLU 90 - HG3 GLU 285 lone 2 51 - 3 - 4.0/204=2 HB3 GLU 90 - HG3 GLU 85 lone 2 51 - 3 - 4.0/204=2 HB3 PRO 43 - HG2 GLU 93 lone 2 79 - 2 - HB3 PRO 43 - HG2 GLU 293 lone 2 79 - 2 - HG3 PRO 43 - HG2 GLU 93 lone 1 69 - 2 - HG3 PRO 43 - HG2 GLU 293 lone 1 69 - 2 - HG3 ARG 78 - HG2 GLU 93 lone 1 83 - 1 - HG3 PRO 46 - HG2 GLU 93 lone 1 99 - 1 - HG3 ARG 78 - HG2 GLU 293 lone 1 83 - 1 - HG3 PRO 46 - HG2 GLU 293 lone 1 99 - 1 - HG3 PRO 46 - HG3 GLU 85 lone 1 85 - 1 - HG3 PRO 46 - HG3 GLU 285 lone 1 85 - 1 - Peak 571 from c13no.peaks (1.98, 2.30, 36.44 ppm; 2.40 A): 0 out of 20 assignments used, low quality = 0.00: HB3 GLU 40 - HG2 GLU 293 lone 4 87 - 4 - 3.0/276=3 HB3 GLU 40 - HG2 GLU 93 lone 3 87 - 4 - 3.0/276=3 HB3 PRO 37 - HG2 GLU 293 lone 3 97 - 3 - 2345=1 HB3 PRO 37 - HG2 GLU 93 lone 3 97 - 3 - 2345=1 HB3 PRO 37 - HG3 GLU 285 lone 2 81 - 3 - 2345=1 HB3 PRO 37 - HG3 GLU 85 lone 2 81 - 3 - 2345=1 HB3 ARG 78 - HG3 GLU 85 lone 1 61 - 2 - HB3 ARG 78 - HG3 GLU 285 lone 1 61 - 2 - HB3 GLU 40 - HG3 GLU 85 lone 1 70 - 2 - 3.0/276=1 HB3 GLU 40 - HG3 GLU 285 lone 1 70 - 2 - 3.0/276=1 HB3 ARG 78 - HG2 GLU 93 lone 0 78 - 0 - HB3 ARG 78 - HG2 GLU 293 lone 0 78 - 0 - HB ILE 61 - HG2 GLU 293 lone 0 90 - 0 - HB ILE 61 - HG2 GLU 93 lone 0 90 - 0 - HG3 PRO 46 - HG3 GLU 285 lone 0 46 - 0 - HG3 PRO 46 - HG3 GLU 85 lone 0 46 - 0 - HB ILE 61 - HG3 GLU 85 lone 0 73 - 0 - HB ILE 61 - HG3 GLU 285 lone 0 73 - 0 - HG3 PRO 46 - HG2 GLU 293 lone 0 60 - 0 - HG3 PRO 46 - HG2 GLU 93 lone 0 60 - 0 - Peak 572 from c13no.peaks (4.38, 2.28, 36.37 ppm; 4.28 A): 0 out of 10 assignments used, low quality = 0.12: HA GLU 90 - HG2 GLU 93 OK 12 60 - 21 - 3.6/941=13, 3.0/204=5, 5.3/234=1 HA GLU 90 - HG2 GLU 293 poor 8 60 - 14 - 3.6/941=8, 3.0/204=3 HA ASP 74 - HG2 GLU 93 lone 2 54 - 4 - ~2352=3 HA ASP 74 - HG2 GLU 293 lone 2 54 - 4 - ~2352=2 HA PRO 86 - HG2 GLU 293 lone 1 43 - 2 - HA PRO 86 - HG2 GLU 93 lone 1 43 - 2 - HA SER 83 - HG2 GLU 293 lone 1 40 - 1 - HA SER 83 - HG2 GLU 93 lone 1 40 - 1 - HA PRO 46 - HG2 GLU 293 lone 1 54 - 1 - HA PRO 46 - HG2 GLU 93 lone 1 54 - 1 - Peak 573 from c13no.peaks (4.21, 2.30, 36.47 ppm; 3.54 A): 5 out of 36 assignments used, quality = 0.70: HA ARG 94 + HG2 GLU 93 OK 36 98 - 37 - 6.8=14, 3.0/180=8, 5.4/234=7, ~173=5...(7) HA ALA 92 + HG2 GLU 93 OK 33 95 - 35 - 7.4=11, 5.3/234=7, 683/3.0=5, 3.6/1841=5...(10) HA VAL 84 + HG3 GLU 85 OK 11 48 - 23 - 7.0=13, 3.6/903=8, ~104=2, 6.4/570=1 HA ALA 92 + HG2 GLU 293 OK 11 95 - 11 - 6.5/941=2, 5.3/234=1, 3.6/1841=1, 172/5.1=1 HA GLN 89 + HG2 GLU 93 OK 11 78 - 14 - 3.6/204=6, 6.9/941=3, 5.3/572=2 HA ALA 95 - HG2 GLU 93 poor 9 84 - 11 - 5.9/180=4, 8.7/570=4, 8.6/234=2 HA ARG 94 - HG2 GLU 293 lone 9 98 - 9 - 3.0/180=2, 5.4/234=1, ~173=1, 683/3.0=1 HA GLN 89 - HG2 GLU 293 lone 7 78 - 9 - 3.6/204=4, 6.9/941=2, 5.3/572=1 HA VAL 84 - HG3 GLU 285 poor 6 48 - 13 - 3.6/903=6, 5.4/347=3, 6.4/2197=1, 899/5.1=1 HA GLN 89 - HG3 GLU 85 lone 6 63 - 9 - 3.6/204=5, 2504/3.0=1 HA GLN 89 - HG3 GLU 285 lone 5 63 - 8 - 3.6/204=5, 2504/3.0=1 HA ALA 92 - HG3 GLU 285 lone 5 81 - 6 - 203/204=1 HA ALA 92 - HG3 GLU 85 lone 5 81 - 6 - 203/204=1 HA ALA 95 - HG2 GLU 293 lone 2 84 - 3 - 5.9/180=1 HA ARG 94 - HG3 GLU 85 lone 2 85 - 2 - HA ARG 94 - HG3 GLU 285 lone 2 85 - 2 - HA VAL 84 - HG2 GLU 293 lone 2 60 - 3 - 3.6/903=1 HA VAL 84 - HG2 GLU 93 lone 2 60 - 3 - HA3 GLY 47 - HG2 GLU 293 lone 1 87 - 1 - HA3 GLY 47 - HG2 GLU 93 lone 1 87 - 1 - HA3 GLY 47 - HG3 GLU 285 lone 1 73 - 1 - HA3 GLY 47 - HG3 GLU 85 lone 1 73 - 1 - HA ALA 95 - HG3 GLU 285 lone 1 69 - 1 - HB3 SER 72 - HG2 GLU 93 lone 1 96 - 1 - HB3 SER 72 - HG2 GLU 293 lone 1 96 - 1 - HA ALA 95 - HG3 GLU 85 lone 1 69 - 1 - HA CYS 56 - HG2 GLU 293 lone 1 94 - 1 - HA CYS 56 - HG2 GLU 93 lone 1 94 - 1 - HB2 SER 72 - HG2 GLU 93 lone 1 86 - 1 - HB2 SER 72 - HG2 GLU 293 lone 1 86 - 1 - HB3 SER 72 - HG3 GLU 85 lone 1 82 - 1 - HB3 SER 72 - HG3 GLU 285 lone 0 82 - 1 - HB2 SER 72 - HG3 GLU 85 lone 0 71 - 1 - HB2 SER 72 - HG3 GLU 285 lone 0 71 - 1 - HA CYS 56 - HG3 GLU 285 lone 0 80 - 0 - HA CYS 56 - HG3 GLU 85 lone 0 80 - 0 - Peak 578 from c13no.peaks (3.60, 2.38, 34.72 ppm; 5.01 A): 0 out of 0 assignments used, low quality = 0.00: Peak 579 from c13no.peaks (3.51, 2.38, 34.69 ppm; 4.61 A): 0 out of 0 assignments used, low quality = 0.00: Peak 580 from c13no.peaks (2.31, 2.33, 34.57 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 581 from c13no.peaks (1.96, 2.38, 34.70 ppm; 3.84 A): 0 out of 0 assignments used, low quality = 0.00: Peak 583 from c13no.peaks (0.91, 2.02, 34.50 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 584 from c13no.peaks (3.02, 1.60, 34.45 ppm; 4.00 A): 2 out of 6 assignments used, quality = 0.97: * HD3 ARG 52 + HB2 ARG 52 OK 86 86 - 100 - 3.6=100 HD3 ARG 52 + HB2 ARG 252 OK 80 86 - 93 - 446=17, 448/3.0=15, 3.0/1198=15, 3.0/1197=15...(25) HB3 TYR 87 - HB2 ARG 252 OK 12 59 - 21 - ~1916=6, ~81=4, 745/3.8=4, ~271=3 HB3 TYR 87 - HB2 ARG 52 OK 12 59 - 20 - ~1916=6, ~81=4, 745/4.0=3, ~271=3 HE3 LYS 80 - HB2 ARG 252 lone 1 51 - 1 - HE3 LYS 80 - HB2 ARG 52 lone 1 51 - 1 - Peak 586 from c13no.peaks (4.15, 2.56, 34.10 ppm; 3.81 A): 2 out of 20 assignments used, quality = 0.98: * HA GLN 81 + HG3 GLN 81 OK 95 97 - 98 - 3.9=96, 2.9/512=13, 2214/1.8=11, ~513=8...(8) HA GLN 81 + HG3 GLN 281 OK 53 97 - 55 - 3.0/589=10, 2.9/512=9, 3.9/588=7, 2590/3.0=6...(15) HA LYS 80 - HG3 GLN 81 OK 22 72 - 31 - 7.3=15, 3.6/512=11, 1472/3.0=3, 2214/1.8=2 HA GLU 93 - HG3 GLN 281 OK 19 85 - 22 - ~298=6, ~299=6, ~2567=3, 2590/3.0=3...(7) HA GLU 93 - HG3 GLN 81 OK 19 85 - 22 - ~298=6, ~299=6, ~2567=3, 2590/3.0=3...(7) HA LYS 80 - HG3 GLN 281 OK 18 72 - 25 - 3.6/512=8, 2580/4.9=4, 6.1/589=3, 5.3/237=2...(9) HA GLU 91 - HG3 GLN 281 lone 7 94 - 7 - 2589/3.0=3 HA GLU 91 - HG3 GLN 81 lone 6 94 - 7 - 2589/3.0=3 HB THR 64 - HG3 GLN 81 lone 4 81 - 5 - 2305/5.0=1 HB THR 64 - HG3 GLN 281 lone 4 81 - 5 - 2305/4.9=1 HB THR 68 - HG3 GLN 81 lone 3 81 - 4 - HB THR 68 - HG3 GLN 281 lone 3 81 - 4 - HA ARG 78 - HG3 GLN 81 lone 3 62 - 5 - HA ALA 55 - HG3 GLN 281 lone 3 88 - 3 - HA ARG 78 - HG3 GLN 281 lone 3 62 - 5 - HA ALA 55 - HG3 GLN 81 lone 3 88 - 3 - HA LEU 54 - HG3 GLN 281 lone 3 83 - 3 - HA LEU 50 - HG3 GLN 281 lone 3 98 - 3 - HA LEU 54 - HG3 GLN 81 lone 3 83 - 3 - HA LEU 50 - HG3 GLN 81 lone 2 98 - 2 - Peak 587 from c13no.peaks (2.56, 2.56, 34.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * HG3 GLN 81 + HG3 GLN 81 OK 93 93 - 100 Peak 588 from c13no.peaks (2.39, 2.57, 34.08 ppm; 2.62 A): 2 out of 8 assignments used, quality = 0.94: * HG2 GLN 81 + HG3 GLN 81 OK 91 91 - 100 - 1.8=100 HG2 GLN 81 + HG3 GLN 281 OK 30 91 - 34 - 597=7, 3.0/589=5, 3.4/2208=3, 3.4/2209=3...(15) HG2 GLN 89 - HG3 GLN 81 lone 3 92 - 4 - HG3 GLN 89 - HG3 GLN 81 lone 3 92 - 4 - HG3 GLN 89 - HG3 GLN 281 lone 3 92 - 4 - 597=1 HG2 GLN 89 - HG3 GLN 281 lone 3 92 - 4 - 597=1 HB3 ASP 42 - HG3 GLN 81 lone 1 98 - 1 - HB3 ASP 42 - HG3 GLN 281 lone 1 98 - 1 - Peak 589 from c13no.peaks (2.25, 2.57, 34.11 ppm; 3.33 A): 2 out of 6 assignments used, quality = 0.96: * HB3 GLN 81 + HG3 GLN 81 OK 93 93 - 100 - 3.0=100 HB3 GLN 81 + HG3 GLN 281 OK 41 93 - 45 - 736=8, 3.0/588=7, 3.9/512=5, 4.5/2208=4...(16) HB3 PRO 46 - HG3 GLN 281 lone 1 90 - 1 - HB3 PRO 46 - HG3 GLN 81 lone 1 90 - 1 - HB3 PRO 86 - HG3 GLN 281 lone 1 54 - 2 - HB3 PRO 86 - HG3 GLN 81 lone 1 54 - 1 - Peak 590 from c13no.peaks (2.21, 2.57, 34.09 ppm; 3.41 A): 0 out of 4 assignments used, low quality = 0.00: HB3 PRO 86 - HG3 GLN 281 lone 2 86 - 2 - 537/4.9=1 HB3 PRO 86 - HG3 GLN 81 lone 2 86 - 2 - HG3 GLU 40 - HG3 GLN 81 lone 1 69 - 1 - HG3 GLU 40 - HG3 GLN 281 lone 0 69 - 1 - Peak 591 from c13no.peaks (4.33, 2.44, 34.09 ppm; 4.23 A): 0 out of 0 assignments used, low quality = 0.00: Peak 592 from c13no.peaks (2.44, 2.44, 33.98 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 593 from c13no.peaks (2.13, 2.43, 34.01 ppm; 2.85 A): 0 out of 0 assignments used, low quality = 0.00: Peak 597 from c13no.peaks (2.56, 2.39, 34.11 ppm; 2.84 A): 2 out of 36 assignments used, quality = 0.97: * HG3 GLN 81 + HG2 GLN 81 OK 95 95 - 100 - 1.8=100 HG3 GLN 81 + HG2 GLN 281 OK 40 95 - 42 - 588=10, 589/3.0=5, ~588=4, 2208/3.5=4...(16) HG3 GLN 81 - HG3 GLN 289 lone 6 97 - 6 - 588=1 HG3 GLN 81 - HG2 GLN 289 lone 6 97 - 6 - 588=1 HG3 GLN 81 - HG2 GLN 89 lone 5 97 - 5 - 588=1 HG3 GLN 81 - HG3 GLN 89 lone 5 97 - 5 - 588=1 HB2 PHE 60 - HG2 GLN 289 lone 4 97 - 4 - 2277/4.9=3 HB2 PHE 60 - HG3 GLN 289 lone 4 97 - 4 - 2277/4.9=3 HB2 PHE 60 - HG2 GLN 89 lone 4 97 - 4 - 2277/5.0=3 HB2 PHE 60 - HG3 GLN 89 lone 4 97 - 4 - 2277/5.0=3 HB3 ASP 44 - HG2 GLN 289 lone 3 97 - 3 - ~2431=3 HB3 ASP 44 - HG3 GLN 289 lone 3 97 - 3 - ~2431=3 HB2 HIS 69 - HG2 GLN 81 lone 3 96 - 3 - HB2 HIS 69 - HG2 GLN 281 lone 3 96 - 3 - HB3 ASP 44 - HG2 GLN 89 lone 3 97 - 3 - ~2431=3 HB3 ASP 44 - HG3 GLN 89 lone 3 97 - 3 - ~2431=3 HG2 GLU 91 - HG2 GLN 281 lone 3 95 - 3 - HG2 GLU 91 - HG2 GLN 81 lone 3 95 - 3 - HB3 TYR 59 - HG2 GLN 281 lone 2 92 - 2 - HB3 TYR 59 - HG2 GLN 81 lone 2 92 - 2 - HB3 ASP 44 - HG2 GLN 81 lone 1 95 - 1 - HB3 ASP 44 - HG2 GLN 281 lone 1 95 - 1 - HB2 PHE 60 - HG2 GLN 81 lone 1 95 - 1 - HB2 PHE 60 - HG2 GLN 281 lone 1 95 - 1 - HG2 GLU 91 - HG2 GLN 89 lone 1 97 - 1 - HG2 GLU 91 - HG3 GLN 89 lone 1 97 - 1 - HG2 GLU 91 - HG3 GLN 289 lone 0 97 - 0 - HG2 GLU 91 - HG2 GLN 289 lone 0 97 - 0 - HB2 HIS 69 - HG3 GLN 289 lone 0 98 - 0 - HB2 HIS 69 - HG2 GLN 289 lone 0 98 - 0 - HB2 HIS 69 - HG2 GLN 89 lone 0 98 - 0 - HB2 HIS 69 - HG3 GLN 89 lone 0 98 - 0 - HB3 TYR 59 - HG3 GLN 289 lone 0 94 - 0 - HB3 TYR 59 - HG2 GLN 289 lone 0 94 - 0 - HB3 TYR 59 - HG2 GLN 89 lone 0 94 - 0 - HB3 TYR 59 - HG3 GLN 89 lone 0 94 - 0 - Peak 599 from c13no.peaks (3.80, 3.81, 75.18 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 600 from c13no.peaks (1.95, 2.44, 33.79 ppm; 3.11 A): 0 out of 0 assignments used, low quality = 0.00: Peak 602 from c13no.peaks (2.02, 2.05, 33.65 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 603 from c13no.peaks (2.60, 2.07, 74.90 ppm; 3.85 A): 0 out of 0 assignments used, low quality = 0.00: Peak 604 from c13no.peaks (2.55, 2.07, 74.77 ppm; 3.93 A): 0 out of 0 assignments used, low quality = 0.00: Peak 605 from c13no.peaks (1.89, 1.89, 33.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HB VAL 102 + HB VAL 102 OK 98 98 - 100 Peak 606 from c13no.peaks (0.88, 1.90, 33.60 ppm; 3.34 A): 2 out of 10 assignments used, quality = 1.00: * QG2 VAL 102 + HB VAL 102 OK 99 99 - 100 - 2.1=100 QG1 VAL 102 + HB VAL 102 OK 96 96 - 100 - 2.1=100 QG1 VAL 102 - HB VAL 302 OK 27 96 - 29 - 114=6, 113/3.0=5, 3.9/4=4, 2495/3.9=3...(10) QG2 VAL 102 - HB VAL 302 OK 25 99 - 26 - 2.1/114=5, 3.9/4=4, 3.2/199=3, 200/3.0=3...(10) QD2 LEU 54 - HB VAL 302 lone 3 98 - 3 - QD2 LEU 54 - HB VAL 102 lone 3 98 - 3 - QD2 LEU 82 - HB VAL 102 lone 1 74 - 2 - QD2 LEU 82 - HB VAL 302 lone 1 74 - 2 - HB2 LEU 45 - HB VAL 302 lone 1 99 - 1 - HB2 LEU 45 - HB VAL 102 lone 1 99 - 1 - Peak 607 from c13no.peaks (4.29, 1.89, 33.39 ppm; 3.92 A): 2 out of 12 assignments used, quality = 0.90: * HA VAL 102 + HB VAL 102 OK 83 83 - 100 - 3.0=100 HA VAL 102 + HB VAL 302 OK 39 83 - 48 - 113/2.1=9, 199=6, 2.9/4=6, 5/3.9=6...(16) HA LEU 82 - HB VAL 302 lone 6 84 - 7 - 113/2.1=2, 1361/2.1=1 HA LEU 82 - HB VAL 102 lone 6 84 - 7 - 113/2.1=2, 1361/2.1=1 HA GLU 40 - HB VAL 302 lone 6 83 - 7 - 3.0/272=1, 113/2.1=1 HA GLU 40 - HB VAL 102 lone 5 83 - 6 - 3.0/272=1, 113/2.1=1 HA ALA 39 - HB VAL 302 lone 4 72 - 6 - HA ALA 39 - HB VAL 102 lone 4 72 - 6 - HA PRO 43 - HB VAL 302 lone 1 59 - 2 - HA PRO 43 - HB VAL 102 lone 1 59 - 2 - HA ALA 96 - HB VAL 302 lone 1 67 - 1 - HA ALA 96 - HB VAL 102 lone 1 67 - 1 - Peak 608 from c13no.peaks (2.35, 2.36, 74.53 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 609 from c13no.peaks (2.66, 2.17, 33.01 ppm; 4.96 A): 1 out of 8 assignments used, quality = 0.97: * HG3 MET 98 + HB3 MET 98 OK 97 97 - 100 - 3.0=100 HG3 MET 98 - HB3 MET 298 lone 6 97 - 6 - 3.9/301=2, 4.9/269=2, ~301=1 HB2 CYS 56 - HB VAL 284 lone 3 50 - 7 - ~93=2, 2020/2.1=1, ~112=1 HB2 CYS 56 - HB VAL 84 lone 3 50 - 7 - ~93=2, 2020/2.1=1, ~112=1 HG3 MET 98 - HB VAL 284 lone 3 66 - 4 - HG3 MET 98 - HB VAL 84 lone 3 66 - 4 - HB2 CYS 56 - HB3 MET 298 lone 2 80 - 3 - HB2 CYS 56 - HB3 MET 98 lone 2 80 - 2 - Peak 610 from c13no.peaks (2.56, 2.15, 33.04 ppm; 5.01 A): 0 out of 24 assignments used, low quality = 0.00: HB3 TYR 59 - HB3 MET 298 lone 6 84 - 7 - ~1779=2, 1780/3.0=2 HB3 TYR 59 - HB3 MET 98 lone 5 84 - 6 - ~1779=2, 1780/3.0=2 HB3 ASP 44 - HB3 MET 298 lone 1 79 - 2 - HB3 ASP 44 - HB3 MET 98 lone 1 79 - 2 - HG2 GLU 91 - HB VAL 284 lone 1 46 - 3 - ~104=1 HB2 PHE 60 - HB3 MET 298 lone 1 85 - 2 - HG2 GLU 91 - HB VAL 84 lone 1 46 - 3 - ~104=1 HB2 HIS 69 - HB VAL 284 lone 1 47 - 3 - HB2 PHE 60 - HB3 MET 98 lone 1 85 - 1 - HB2 HIS 69 - HB VAL 84 lone 1 47 - 3 - HB2 HIS 69 - HB3 MET 298 lone 1 83 - 1 - HB2 HIS 69 - HB3 MET 98 lone 1 83 - 1 - HB2 PHE 60 - HB VAL 284 lone 1 48 - 2 - HB2 PHE 60 - HB VAL 84 lone 1 48 - 2 - HB3 ASP 44 - HB VAL 284 lone 1 44 - 2 - 334/6.2=1 HB3 ASP 44 - HB VAL 84 lone 1 44 - 2 - 334/6.2=1 HG2 GLU 91 - HB3 MET 98 lone 1 81 - 1 - HG2 GLU 91 - HB3 MET 298 lone 1 81 - 1 - HG3 GLN 81 - HB3 MET 298 lone 1 85 - 1 - HG3 GLN 81 - HB3 MET 98 lone 1 85 - 1 - HG3 GLN 81 - HB VAL 284 lone 1 48 - 1 - HG3 GLN 81 - HB VAL 84 lone 1 48 - 1 - HB3 TYR 59 - HB VAL 284 lone 1 48 - 1 - HB3 TYR 59 - HB VAL 84 lone 1 48 - 1 - Peak 611 from c13no.peaks (2.17, 2.17, 33.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 98 + HB3 MET 98 OK 100 100 - 100 HB VAL 84 + HB VAL 84 OK 74 74 - 100 Peak 612 from c13no.peaks (4.24, 2.16, 33.08 ppm; 3.65 A): 2 out of 32 assignments used, quality = 0.80: * HA VAL 84 + HB VAL 84 OK 73 73 - 100 - 3.0=100 HA VAL 84 + HB VAL 284 OK 26 73 - 35 - 3.0/2228=7, 3.6/907=7, 556/4.0=5, 2491/2.1=5...(10) HA ALA 95 - HB VAL 284 lone 4 64 - 7 - 3.0/969=2, ~968=2, 2491/2.1=1 HA ALA 95 - HB VAL 84 lone 4 64 - 6 - 3.0/969=2, ~968=2, 2491/2.1=1 HA VAL 84 - HB3 MET 298 lone 4 97 - 4 - 3.0/2228=1 HA VAL 84 - HB3 MET 98 lone 4 97 - 4 - 3.0/2228=1 HA GLN 89 - HB VAL 84 lone 2 67 - 3 - HA GLN 89 - HB VAL 284 lone 2 67 - 3 - HA ARG 94 - HB VAL 284 lone 2 43 - 5 - 3.6/969=2, 2491/2.1=1 HA ARG 94 - HB VAL 84 lone 2 43 - 4 - 3.6/969=2, 2491/2.1=1 HA ARG 94 - HB3 MET 98 lone 2 63 - 3 - 3.6/969=1 HA HIS 69 - HB VAL 284 lone 2 73 - 2 - HA ALA 95 - HB3 MET 98 lone 2 88 - 2 - 3.0/969=1 HA HIS 69 - HB VAL 84 lone 1 73 - 2 - HA PRO 43 - HB VAL 84 lone 1 48 - 2 - HA PRO 43 - HB VAL 284 lone 1 48 - 2 - HA HIS 69 - HB3 MET 298 lone 1 97 - 1 - HA HIS 69 - HB3 MET 98 lone 1 97 - 1 - HA ALA 95 - HB3 MET 298 lone 1 88 - 1 - HA ARG 94 - HB3 MET 298 lone 1 63 - 1 - HA PRO 43 - HB3 MET 298 lone 1 70 - 1 - HA PRO 43 - HB3 MET 98 lone 1 70 - 1 - HB2 SER 72 - HB VAL 284 lone 1 62 - 1 - HB2 SER 72 - HB VAL 84 lone 1 62 - 1 - HA GLN 89 - HB3 MET 98 lone 0 92 - 1 - HA GLN 89 - HB3 MET 298 lone 0 92 - 1 - HB3 SER 72 - HB VAL 284 lone 0 48 - 1 - HB3 SER 72 - HB VAL 84 lone 0 48 - 1 - HB2 SER 72 - HB3 MET 98 lone 0 87 - 0 - HB2 SER 72 - HB3 MET 298 lone 0 87 - 0 - HB3 SER 72 - HB3 MET 98 lone 0 70 - 0 - HB3 SER 72 - HB3 MET 298 lone 0 70 - 0 - Peak 613 from c13no.peaks (4.18, 2.11, 33.11 ppm; 4.05 A): 0 out of 0 assignments used, low quality = 0.00: Peak 614 from c13no.peaks (2.10, 2.11, 32.99 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 615 from c13no.peaks (0.95, 2.12, 32.99 ppm; 3.21 A): 0 out of 0 assignments used, low quality = 0.00: Peak 616 from c13no.peaks (2.66, 2.08, 74.44 ppm; 5.04 A): 0 out of 0 assignments used, low quality = 0.00: Peak 617 from c13no.peaks (4.26, 1.83, 33.23 ppm; 3.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 618 from c13no.peaks (3.02, 1.82, 33.22 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 619 from c13no.peaks (1.85, 1.84, 33.22 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 620 from c13no.peaks (1.77, 1.82, 33.22 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 621 from c13no.peaks (1.71, 1.83, 33.21 ppm; 2.65 A): 0 out of 0 assignments used, low quality = 0.00: Peak 622 from c13no.peaks (1.44, 1.82, 33.19 ppm; 3.79 A): 0 out of 0 assignments used, low quality = 0.00: Peak 623 from c13no.peaks (4.43, 2.11, 32.85 ppm; 4.35 A): 0 out of 0 assignments used, low quality = 0.00: Peak 624 from c13no.peaks (0.99, 2.11, 32.84 ppm; 3.21 A): 0 out of 0 assignments used, low quality = 0.00: Peak 625 from c13no.peaks (2.18, 2.62, 32.41 ppm; 4.21 A): 0 out of 0 assignments used, low quality = 0.00: Peak 626 from c13no.peaks (2.65, 2.59, 32.43 ppm; 2.45 A): 0 out of 0 assignments used, low quality = 0.00: Peak 627 from c13no.peaks (4.29, 2.34, 32.50 ppm; 3.17 A): 6 out of 12 assignments used, quality = 0.89: * HA PRO 43 + HB2 PRO 43 OK 71 71 - 100 - 2.3=100 HA PRO 43 + HB2 PRO 243 OK 39 71 - 55 - 4=13, 2.3/2447=7, 2441/1.8=7, 3.6/2445=6...(18) HA GLU 40 + HB2 PRO 43 OK 14 95 - 14 - 277/1.8=4, 406/3.0=3, 397/3.0=1, 6.2/123=1 HA GLU 40 + HB2 PRO 243 OK 13 95 - 13 - 277/1.8=3, 406/3.0=2, 6.2/123=1, 397/3.0=1 HA ALA 39 + HB2 PRO 43 OK 11 85 - 13 - ~2400=4, 2441/1.8=2, 406/3.0=2, 845/4.1=1...(6) HA ALA 39 + HB2 PRO 243 OK 11 85 - 13 - ~2400=3, 2441/1.8=2, 406/3.0=2, 845/4.3=1...(6) HA LEU 82 - HB2 PRO 243 lone 3 96 - 3 - HA LEU 82 - HB2 PRO 43 lone 3 96 - 3 - HA VAL 102 - HB2 PRO 243 lone 2 95 - 2 - HA VAL 102 - HB2 PRO 43 lone 2 95 - 2 - HA ALA 96 - HB2 PRO 243 lone 1 80 - 2 - HA ALA 96 - HB2 PRO 43 lone 1 80 - 2 - Peak 628 from c13no.peaks (3.86, 2.32, 32.41 ppm; 3.27 A): 4 out of 28 assignments used, quality = 0.94: * HD3 PRO 37 + HB2 PRO 37 OK 62 62 - 100 - 3.0=100 HD2 PRO 37 + HB2 PRO 37 OK 62 62 - 100 - 3.0=100 HD2 PRO 43 + HB2 PRO 43 OK 43 43 - 100 - 3.0=100 HD2 PRO 43 + HB2 PRO 37 OK 30 48 - 63 - 2.3/763=18, 1.8/630=15, 398=13, ~2052=8...(18) HD2 PRO 43 - HB2 PRO 237 OK 30 48 - 62 - 2.3/763=18, 1.8/630=14, 398=13, ~2052=8...(16) HD2 PRO 43 - HB2 PRO 243 OK 26 43 - 61 - 1.8/2445=7, 398=6, ~2446=6, 1307/2.3=5...(28) HD2 PRO 37 - HB2 PRO 43 OK 24 56 - 43 - ~763=5, ~2052=5, 761/2.3=5, ~653=4...(21) HD3 PRO 37 - HB2 PRO 43 OK 24 56 - 43 - ~763=5, ~2052=5, 761/2.3=5, ~653=4...(21) HD2 PRO 37 - HB2 PRO 243 OK 24 56 - 43 - ~763=5, ~2052=5, 761/2.3=5, ~653=4...(21) HD3 PRO 37 - HB2 PRO 243 OK 24 56 - 43 - ~763=5, ~2052=5, 761/2.3=5, ~653=4...(21) HD3 PRO 37 - HB2 PRO 237 OK 21 62 - 34 - 3.0/2345=4, 3.6/2450=4, 4.8/95=3, ~2451=3...(17) HD2 PRO 37 - HB2 PRO 237 OK 21 62 - 34 - 3.0/2345=4, 3.6/2450=4, 4.8/95=3, ~2451=3...(17) HB2 SER 100 - HB2 PRO 237 OK 15 57 - 27 - 1.8/923=11, ~924=6, 929/2.3=4, ~2440=3...(6) HB2 SER 100 - HB2 PRO 37 OK 15 57 - 26 - 1.8/923=11, ~924=6, 929/2.3=4, ~2440=3...(6) HB2 SER 100 - HB2 PRO 43 lone 5 51 - 9 - 1.8/923=3, ~924=1, ~760=1 HB2 SER 100 - HB2 PRO 243 lone 5 51 - 9 - 1.8/923=3, ~924=1, ~760=1 HA LEU 79 - HB2 PRO 237 lone 4 59 - 7 - 6.3/643=1, 6.3/643=1 HA LEU 79 - HB2 PRO 37 lone 4 59 - 7 - 6.3/643=1, 6.3/643=1 HA LEU 79 - HB2 PRO 243 lone 2 52 - 4 - HA LEU 79 - HB2 PRO 43 lone 2 52 - 4 - HA THR 64 - HB2 PRO 237 lone 2 60 - 3 - HA THR 64 - HB2 PRO 37 lone 2 60 - 3 - HB3 SER 88 - HB2 PRO 237 lone 1 47 - 1 - HB3 SER 88 - HB2 PRO 37 lone 1 47 - 1 - HA THR 64 - HB2 PRO 243 lone 0 54 - 1 - HA THR 64 - HB2 PRO 43 lone 0 54 - 1 - HB3 SER 88 - HB2 PRO 43 lone 0 41 - 1 - HB3 SER 88 - HB2 PRO 243 lone 0 41 - 1 - Peak 630 from c13no.peaks (3.66, 2.31, 32.37 ppm; 3.54 A): 2 out of 4 assignments used, quality = 0.62: HD3 PRO 43 + HB2 PRO 37 OK 39 61 - 64 - 2.3/763=20, 2052/2.3=15, 1.8/398=11, ~760=6...(21) HD3 PRO 43 + HB2 PRO 237 OK 38 61 - 64 - 2.3/763=20, 2052/2.3=15, 1.8/398=11, ~760=6...(20) HA3 GLY 49 - HB2 PRO 37 lone 3 65 - 4 - HA3 GLY 49 - HB2 PRO 237 lone 3 65 - 4 - Peak 631 from c13no.peaks (2.32, 2.32, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 0.81: * HB2 PRO 37 + HB2 PRO 37 OK 75 75 - 100 HB2 PRO 43 + HB2 PRO 43 OK 24 24 - 100 Peak 632 from c13no.peaks (2.03, 2.32, 32.34 ppm; 2.40 A): 3 out of 32 assignments used, quality = 0.95: * HG2 PRO 37 + HB2 PRO 37 OK 80 80 - 100 - 2.3=100 HB3 PRO 43 + HB2 PRO 43 OK 50 50 - 100 - 1.8=100 HG3 PRO 43 + HB2 PRO 43 OK 49 49 - 100 - 2.3=100 HG3 PRO 43 - HB2 PRO 37 OK 37 79 - 47 - 763=22, 2.3/630=6, 760/2.3=6, 2.3/398=4...(12) HG3 PRO 43 - HB2 PRO 237 OK 37 79 - 47 - 763=22, 2.3/630=6, 760/2.3=6, 2.3/398=4...(12) HB3 PRO 43 - HB2 PRO 37 OK 29 81 - 36 - 2.3/763=11, 3.0/630=5, 2447=4, 3.0/398=4...(11) HB3 PRO 43 - HB2 PRO 237 OK 28 81 - 35 - 2.3/763=11, 3.0/630=5, 2447=4, 3.0/398=3...(11) HB3 PRO 43 - HB2 PRO 243 OK 18 50 - 35 - 2447=6, 2.3/4=4, 2446/3.0=3, 2441/2.3=3...(15) HG2 PRO 37 - HB2 PRO 237 OK 15 80 - 19 - 2.3/2345=3, 3.8/2450=2, ~2451=2, ~2345=1...(9) HG3 PRO 43 - HB2 PRO 243 OK 15 49 - 31 - 767/3.0=4, 2.3/2447=4, ~2446=3, 2.3/2445=2...(16) HG2 PRO 37 - HB2 PRO 243 OK 13 50 - 26 - 2052/3.0=6, ~763=3, ~630=2, ~653=2...(10) HG2 PRO 37 - HB2 PRO 43 OK 13 50 - 25 - 2052/3.0=6, ~763=3, ~630=2, ~653=2...(10) HB2 GLU 85 - HB2 PRO 237 lone 2 79 - 3 - HB2 GLU 85 - HB2 PRO 37 lone 2 79 - 3 - HG3 ARG 78 - HB2 PRO 237 lone 2 81 - 2 - HG3 ARG 78 - HB2 PRO 37 lone 2 81 - 2 - HG3 PRO 46 - HB2 PRO 237 lone 1 79 - 1 - HG3 PRO 46 - HB2 PRO 37 lone 1 79 - 1 - HG3 ARG 78 - HB2 PRO 243 lone 1 50 - 2 - HG3 ARG 78 - HB2 PRO 43 lone 1 50 - 2 - HB2 GLU 85 - HB2 PRO 243 lone 1 49 - 2 - HB2 GLU 85 - HB2 PRO 43 lone 1 49 - 2 - HG3 PRO 46 - HB2 PRO 43 lone 1 49 - 1 - HB3 GLU 91 - HB2 PRO 37 lone 0 81 - 1 - HB3 GLU 91 - HB2 PRO 237 lone 0 81 - 1 - HB3 GLU 90 - HB2 PRO 237 lone 0 78 - 1 - HB3 GLU 90 - HB2 PRO 37 lone 0 78 - 1 - HG3 PRO 46 - HB2 PRO 243 lone 0 49 - 1 - HB3 GLU 91 - HB2 PRO 243 lone 0 50 - 1 - HB3 GLU 91 - HB2 PRO 43 lone 0 50 - 1 - HB3 GLU 90 - HB2 PRO 243 lone 0 48 - 1 - HB3 GLU 90 - HB2 PRO 43 lone 0 48 - 1 - Peak 633 from c13no.peaks (1.92, 2.32, 32.37 ppm; 2.40 A): 11 out of 52 assignments used, quality = 0.94: * HG3 PRO 37 + HB2 PRO 37 OK 72 72 - 100 - 2.3=100 HG2 PRO 43 + HB2 PRO 43 OK 27 27 - 100 - 2.3=100 HG2 PRO 43 + HB2 PRO 37 OK 14 38 - 36 - 1.8/763=13, 2.3/630=6, 2.3/398=4, ~760=3...(9) HG2 PRO 43 + HB2 PRO 237 OK 14 38 - 36 - 1.8/763=13, 2.3/630=6, 2.3/398=4, ~760=3...(9) HB2 LYS 80 + HB2 PRO 37 OK 13 72 - 18 - 643=8, 1.8/643=5, 638/2.3=2, 637/2.3=2 HB3 LYS 80 + HB2 PRO 37 OK 13 72 - 18 - 643=8, 1.8/643=5, 638/2.3=2, 637/2.3=2 HB3 LYS 80 + HB2 PRO 237 OK 13 72 - 18 - 643=8, 1.8/643=5, 638/2.3=2, 637/2.3=2 HB2 LYS 80 + HB2 PRO 237 OK 13 72 - 18 - 643=8, 1.8/643=5, 638/2.3=2, 637/2.3=2 HG3 PRO 37 + HB2 PRO 43 OK 12 53 - 22 - ~763=3, ~2052=3, ~630=2, ~653=2...(7) HG3 PRO 37 + HB2 PRO 243 OK 12 53 - 22 - ~763=3, ~2052=3, ~630=2, ~653=2...(7) HG3 PRO 37 + HB2 PRO 237 OK 11 72 - 15 - 2.3/2345=3, 3.8/2450=2, ~2451=2, ~2345=1...(8) HG2 PRO 43 - HB2 PRO 243 poor 7 27 - 27 - 2.3/2447=4, 2.3/2445=3, ~2446=3, 2.3/398=2...(15) HB3 LYS 73 - HB2 PRO 37 lone 4 70 - 6 - 643=2, 1.8/643=1 HB3 LYS 73 - HB2 PRO 237 lone 4 70 - 5 - 643=2 HB3 LYS 76 - HB2 PRO 243 lone 2 42 - 5 - 641/3.0=3, ~762=2 HB3 LYS 76 - HB2 PRO 43 lone 2 42 - 5 - 641/3.0=3, ~762=2 HB2 GLU 40 - HB2 PRO 37 lone 2 53 - 3 - 3.0/276=2 HB3 GLU 85 - HB2 PRO 237 lone 1 62 - 2 - HB3 GLU 85 - HB2 PRO 37 lone 1 62 - 2 - HB2 GLU 40 - HB2 PRO 237 lone 1 53 - 3 - 3.0/276=1 HB3 LYS 80 - HB2 PRO 43 lone 1 53 - 3 - HB2 LYS 80 - HB2 PRO 43 lone 1 53 - 3 - HB3 LYS 80 - HB2 PRO 243 lone 1 53 - 2 - HB2 LYS 80 - HB2 PRO 243 lone 1 53 - 2 - HB2 GLU 40 - HB2 PRO 43 lone 1 38 - 3 - HB2 GLU 40 - HB2 PRO 243 lone 1 38 - 3 - HB3 LYS 73 - HB2 PRO 43 lone 1 52 - 1 - HB3 LYS 76 - HB2 PRO 237 lone 1 58 - 1 - HB3 LYS 76 - HB2 PRO 37 lone 1 58 - 1 - HB3 GLU 85 - HB2 PRO 243 lone 1 46 - 1 - HB3 GLU 85 - HB2 PRO 43 lone 1 46 - 1 - HB3 LYS 73 - HB2 PRO 243 lone 1 52 - 1 - HB3 LYS 67 - HB2 PRO 43 lone 1 35 - 2 - 641/3.0=1 HB3 LYS 67 - HB2 PRO 243 lone 1 35 - 2 - HB3 LYS 67 - HB2 PRO 37 lone 0 49 - 1 - HB3 LYS 67 - HB2 PRO 237 lone 0 49 - 1 - HB3 LYS 77 - HB2 PRO 243 lone 0 50 - 1 - HB3 LYS 77 - HB2 PRO 43 lone 0 50 - 1 - HB3 LYS 77 - HB2 PRO 237 lone 0 68 - 1 - HB3 LYS 77 - HB2 PRO 37 lone 0 68 - 1 - HB2 ARG 78 - HB2 PRO 237 lone 0 42 - 1 - HB2 ARG 78 - HB2 PRO 37 lone 0 42 - 1 - HB2 ARG 78 - HB2 PRO 43 lone 0 30 - 1 - HB2 ARG 78 - HB2 PRO 243 lone 0 30 - 1 - HB VAL 102 - HB2 PRO 237 lone 0 40 - 0 - HB VAL 102 - HB2 PRO 37 lone 0 40 - 0 - HB VAL 102 - HB2 PRO 243 lone 0 28 - 0 - HB VAL 102 - HB2 PRO 43 lone 0 28 - 0 - HB3 HIS 75 - HB2 PRO 243 lone 0 27 - 0 - HB3 HIS 75 - HB2 PRO 37 lone 0 38 - 0 - HB3 HIS 75 - HB2 PRO 237 lone 0 38 - 0 - HB3 HIS 75 - HB2 PRO 43 lone 0 27 - 0 - Peak 635 from c13no.peaks (3.87, 1.94, 32.40 ppm; 3.82 A): 12 out of 48 assignments used, quality = 0.85: HA LEU 79 + HB3 LYS 80 OK 22 57 - 38 - 6.3=22, 258/7.3=3, 3.6/540=3, 2519/7.8=2...(12) HA LEU 79 + HB2 LYS 80 OK 22 57 - 38 - 6.3=22, 258/7.3=3, 3.6/540=3, 2519/7.8=2...(12) HA LEU 79 + HB3 LYS 280 OK 19 57 - 34 - 2168/3.8=7, 258/7.0=4, 257/7.0=3, 528/6.6=3...(15) HA LEU 79 + HB2 LYS 280 OK 19 57 - 34 - 2168/3.8=7, 258/7.0=4, 257/7.0=3, 528/6.6=3...(15) HD3 PRO 37 + HB3 LYS 280 OK 11 53 - 22 - 3.0/643=6, ~643=4, 2.3/637=4, ~637=3...(7) HD3 PRO 37 + HB2 LYS 280 OK 11 53 - 22 - 3.0/643=6, ~643=4, 2.3/637=4, ~637=3...(7) HD2 PRO 37 + HB2 LYS 280 OK 11 53 - 22 - 3.0/643=6, ~643=4, 2.3/637=4, ~637=3...(7) HD2 PRO 37 + HB3 LYS 280 OK 11 53 - 22 - 3.0/643=6, ~643=4, 2.3/637=4, ~637=3...(7) HD3 PRO 37 + HB3 LYS 80 OK 11 53 - 21 - 3.0/643=6, ~643=4, 2.3/637=4, ~637=3...(6) HD2 PRO 37 + HB2 LYS 80 OK 11 53 - 21 - 3.0/643=6, ~643=4, 2.3/637=4, ~637=3...(6) HD3 PRO 37 + HB2 LYS 80 OK 11 53 - 21 - 3.0/643=6, ~643=4, 2.3/637=4, ~637=3...(6) HD2 PRO 37 + HB3 LYS 80 OK 11 53 - 21 - 3.0/643=6, ~643=4, 2.3/637=4, ~637=3...(6) HD2 PRO 37 - HB2 LYS 73 lone 6 89 - 6 - 2.3/637=2, 3.0/643=1, ~643=1 HD3 PRO 37 - HB2 LYS 73 lone 6 89 - 6 - 2.3/637=2, 3.0/643=1, ~643=1 HD3 PRO 37 - HB2 LYS 273 lone 5 89 - 5 - 2.3/637=1, 3.0/643=1 HD2 PRO 37 - HB2 LYS 273 lone 5 89 - 5 - 2.3/637=1, 3.0/643=1 HD2 PRO 43 - HB2 LYS 80 lone 2 30 - 8 - ~641=2, 2.3/637=1 HD2 PRO 43 - HB3 LYS 80 lone 2 30 - 8 - ~641=2, 2.3/637=1 HD2 PRO 43 - HB2 LYS 280 lone 2 30 - 8 - ~641=2, 2.3/637=1 HD2 PRO 43 - HB3 LYS 280 lone 2 30 - 8 - ~641=2, 2.3/637=1 HA THR 64 - HB2 LYS 80 lone 2 46 - 5 - 546/4.0=1 HA THR 64 - HB3 LYS 80 lone 2 46 - 5 - 546/4.0=1 HA THR 64 - HB3 LYS 280 lone 2 46 - 5 - 546/3.8=1 HA THR 64 - HB2 LYS 280 lone 2 46 - 5 - 546/3.8=1 HD2 PRO 43 - HB2 LYS 73 lone 2 56 - 3 - HA LEU 79 - HB2 LYS 273 lone 2 93 - 2 - HA LEU 79 - HB2 LYS 73 lone 2 93 - 2 - HD2 PRO 43 - HB2 LYS 273 lone 1 56 - 3 - HA ALA 57 - HB2 LYS 80 lone 1 30 - 5 - 2653/3.0=1 HA ALA 57 - HB3 LYS 80 lone 1 30 - 5 - 2653/3.0=1 HA ALA 57 - HB3 LYS 280 lone 1 30 - 4 - 2653/3.0=1 HA ALA 57 - HB2 LYS 280 lone 1 30 - 4 - 2653/3.0=1 HA THR 64 - HB2 LYS 273 lone 1 80 - 1 - HA THR 64 - HB2 LYS 73 lone 1 80 - 1 - HB2 SER 100 - HB2 LYS 280 lone 1 41 - 2 - HB2 SER 100 - HB3 LYS 280 lone 1 41 - 2 - HB2 SER 100 - HB3 LYS 80 lone 1 41 - 2 - HB2 SER 100 - HB2 LYS 80 lone 1 41 - 2 - HB2 SER 100 - HB2 LYS 73 lone 1 72 - 1 - HB2 SER 100 - HB2 LYS 273 lone 1 72 - 1 - HB3 SER 88 - HB2 LYS 273 lone 0 88 - 1 - HB3 SER 88 - HB2 LYS 73 lone 0 88 - 1 - HB3 SER 88 - HB2 LYS 280 lone 0 52 - 1 - HB3 SER 88 - HB3 LYS 280 lone 0 52 - 1 - HB3 SER 88 - HB2 LYS 80 lone 0 52 - 1 - HB3 SER 88 - HB3 LYS 80 lone 0 52 - 1 - HA ALA 57 - HB2 LYS 273 lone 0 56 - 1 - HA ALA 57 - HB2 LYS 73 lone 0 56 - 1 - Peak 637 from c13no.peaks (2.04, 1.94, 32.35 ppm; 2.40 A): 0 out of 72 assignments used, low quality = 0.00: HG2 PRO 37 - HB2 LYS 80 lone 5 57 - 9 - 2.3/643=4, ~643=2 HG2 PRO 37 - HB3 LYS 80 lone 5 57 - 9 - 2.3/643=4, ~643=2 HG2 PRO 37 - HB3 LYS 280 lone 5 57 - 9 - 2.3/643=4, ~643=2 HG2 PRO 37 - HB2 LYS 280 lone 5 57 - 9 - 2.3/643=4, ~643=2 HG3 ARG 78 - HB2 LYS 80 lone 2 62 - 3 - 2523/8.8=1 HG3 ARG 78 - HB3 LYS 80 lone 2 62 - 3 - 2523/8.8=1 HG2 PRO 37 - HB2 LYS 73 lone 2 66 - 3 - HG2 PRO 37 - HB2 LYS 273 lone 2 66 - 2 - HB2 GLU 85 - HB2 LYS 80 lone 1 54 - 3 - HB2 GLU 85 - HB3 LYS 80 lone 1 54 - 3 - HG3 ARG 78 - HB2 LYS 280 lone 1 62 - 2 - HG3 ARG 78 - HB3 LYS 280 lone 1 62 - 2 - HG3 PRO 43 - HB3 LYS 80 lone 1 52 - 3 - HG3 PRO 43 - HB2 LYS 80 lone 1 52 - 3 - HG3 PRO 43 - HB2 LYS 280 lone 1 52 - 3 - HG3 PRO 43 - HB3 LYS 280 lone 1 52 - 3 - HG3 PRO 43 - HB2 LYS 73 lone 1 61 - 1 - HB2 GLU 85 - HB2 LYS 280 lone 1 54 - 2 - HB2 GLU 85 - HB3 LYS 280 lone 1 54 - 2 - HB3 GLU 93 - HB2 LYS 73 lone 1 66 - 1 - 2352/4.2=1 HB3 PRO 43 - HB2 LYS 80 lone 1 59 - 1 - HB3 PRO 43 - HB3 LYS 80 lone 1 59 - 1 - HG2 PRO 37 - HB3 LYS 73 lone 1 37 - 2 - 2.3/643=1 HB3 PRO 43 - HB3 LYS 280 lone 1 59 - 1 - HB3 PRO 43 - HB2 LYS 280 lone 1 59 - 1 - HG3 ARG 78 - HB2 LYS 273 lone 1 71 - 1 - HG3 ARG 78 - HB2 LYS 73 lone 1 71 - 1 - HB3 GLU 93 - HB2 LYS 273 lone 1 66 - 1 - HG2 PRO 37 - HB3 LYS 273 lone 1 37 - 2 - HG3 PRO 43 - HB2 LYS 273 lone 1 61 - 1 - HB3 GLU 93 - HB3 LYS 73 lone 1 37 - 1 - 2352/4.2=1 HG3 ARG 78 - HB3 LYS 273 lone 1 41 - 1 - HB3 PRO 43 - HB2 LYS 73 lone 0 68 - 1 - HG3 ARG 78 - HB3 LYS 73 lone 0 41 - 1 - HG3 PRO 43 - HB3 LYS 73 lone 0 34 - 1 - HB3 PRO 43 - HB2 LYS 273 lone 0 68 - 1 - HB2 GLU 85 - HB2 LYS 73 lone 0 63 - 1 - HB3 GLU 93 - HB3 LYS 273 lone 0 37 - 1 - HB2 GLU 85 - HB2 LYS 273 lone 0 63 - 1 - HG3 PRO 46 - HB2 LYS 80 lone 0 71 - 0 - HG3 PRO 46 - HB3 LYS 80 lone 0 71 - 0 - HG3 PRO 43 - HB3 LYS 273 lone 0 34 - 1 - HB2 GLU 85 - HB3 LYS 73 lone 0 35 - 1 - HB3 GLU 91 - HB2 LYS 73 lone 0 74 - 0 - HB2 GLU 85 - HB3 LYS 273 lone 0 35 - 1 - HB3 GLU 91 - HB2 LYS 273 lone 0 74 - 0 - HG3 PRO 46 - HB2 LYS 280 lone 0 71 - 0 - HG3 PRO 46 - HB3 LYS 280 lone 0 71 - 0 - HG3 PRO 46 - HB2 LYS 273 lone 0 81 - 0 - HB3 PRO 43 - HB3 LYS 73 lone 0 39 - 1 - HG3 PRO 46 - HB2 LYS 73 lone 0 81 - 0 - HB3 GLU 91 - HB2 LYS 80 lone 0 64 - 0 - HB3 GLU 91 - HB3 LYS 80 lone 0 64 - 0 - HB3 PRO 43 - HB3 LYS 273 lone 0 39 - 0 - HB3 GLU 91 - HB2 LYS 280 lone 0 64 - 0 - HB3 GLU 91 - HB3 LYS 280 lone 0 64 - 0 - HB3 GLU 93 - HB3 LYS 280 lone 0 57 - 0 - HB3 GLU 93 - HB2 LYS 280 lone 0 57 - 0 - HB3 GLU 93 - HB3 LYS 80 lone 0 57 - 0 - HB3 GLU 93 - HB2 LYS 80 lone 0 57 - 0 - HB3 GLU 91 - HB3 LYS 73 lone 0 43 - 0 - HG3 PRO 46 - HB3 LYS 273 lone 0 48 - 0 - HG3 PRO 46 - HB3 LYS 73 lone 0 48 - 0 - HB3 GLU 91 - HB3 LYS 273 lone 0 43 - 0 - HB3 GLU 90 - HB2 LYS 73 lone 0 59 - 0 - HB3 GLU 90 - HB2 LYS 273 lone 0 59 - 0 - HB3 GLU 90 - HB2 LYS 80 lone 0 50 - 0 - HB3 GLU 90 - HB3 LYS 80 lone 0 50 - 0 - HB3 GLU 90 - HB2 LYS 280 lone 0 50 - 0 - HB3 GLU 90 - HB3 LYS 280 lone 0 50 - 0 - HB3 GLU 90 - HB3 LYS 73 lone 0 33 - 0 - HB3 GLU 90 - HB3 LYS 273 lone 0 33 - 0 - Peak 638 from c13no.peaks (4.43, 1.93, 32.36 ppm; 3.01 A): 0 out of 84 assignments used, low quality = 0.39: HA PRO 37 - HB2 LYS 80 OK 12 91 - 13 - 2.3/643=6, ~643=3, 3.8/637=2 HA PRO 37 - HB3 LYS 80 OK 12 91 - 13 - 2.3/643=6, ~643=3, 3.8/637=2 HA PRO 37 - HB2 LYS 280 OK 12 91 - 13 - 2.3/643=6, ~643=3, 3.8/637=2 HA PRO 37 - HB3 LYS 280 OK 12 91 - 13 - 2.3/643=6, ~643=3, 3.8/637=2 HA SER 72 - HB3 LYS 73 poor 9 37 - 24 - 6.6=10, 402/3.7=8, 8.4/1436=3, 5.4/1440=3 HA SER 72 - HB2 LYS 73 poor 7 35 - 19 - 6.6=10, 402/3.7=8, ~628=2 HA ARG 71 - HB3 LYS 73 lone 4 69 - 6 - 8.3/1440=2, 402/3.7=2, 621/7.4=2 HA PRO 37 - HB2 LYS 73 lone 4 67 - 6 - 2.3/643=2 HA PRO 37 - HB3 LYS 73 lone 3 71 - 5 - 2.3/643=2 HA SER 72 - HB3 LYS 273 lone 3 37 - 9 - 3.6/1526=2, 402/4.1=2, ~628=2, 5.4/1440=1 HA PRO 37 - HB2 LYS 273 lone 3 67 - 5 - 2.3/643=1 HA SER 72 - HB2 LYS 273 lone 3 35 - 9 - 3.6/404=4, 402/4.1=2, 5.4/2310=2, ~628=2 HA ARG 71 - HB2 LYS 273 lone 3 65 - 4 - 6.9/404=1, 402/4.1=1 HA PRO 37 - HB3 LYS 273 lone 3 71 - 4 - 2.3/643=1 HA ARG 71 - HB2 LYS 73 lone 3 65 - 4 - 402/3.7=2, 621/7.4=2 HA ARG 71 - HB3 LYS 273 lone 3 69 - 4 - 402/4.1=1 HB3 SER 100 - HB2 LYS 80 lone 1 91 - 1 - HB3 SER 100 - HB3 LYS 80 lone 1 91 - 1 - HB3 SER 100 - HB3 LYS 280 lone 1 91 - 1 - HB3 SER 100 - HB2 LYS 280 lone 1 91 - 1 - HA ARG 71 - HB2 LYS 80 lone 1 89 - 1 - HA ARG 71 - HB3 LYS 80 lone 1 89 - 1 - HA ARG 71 - HB2 LYS 280 lone 1 89 - 1 - HA ARG 71 - HB3 LYS 280 lone 1 89 - 1 - HA PHE 41 - HB3 LYS 80 lone 1 65 - 1 - HA PHE 41 - HB2 LYS 80 lone 1 65 - 1 - HA PHE 41 - HB2 LYS 280 lone 1 65 - 1 - HA PHE 41 - HB3 LYS 280 lone 1 65 - 1 - HA SER 83 - HB2 LYS 80 lone 1 56 - 1 - HA SER 83 - HB3 LYS 80 lone 1 56 - 1 - HA SER 83 - HB3 LYS 280 lone 1 56 - 1 - HA SER 83 - HB2 LYS 280 lone 1 56 - 1 - HA SER 72 - HB3 LYS 276 lone 1 30 - 2 - HB3 SER 100 - HB3 LYS 73 lone 1 71 - 1 - HA ARG 71 - HB3 LYS 276 lone 1 57 - 1 - HA SER 72 - HB3 LYS 76 lone 1 30 - 2 - HB3 SER 100 - HB3 LYS 273 lone 1 71 - 1 - HA ARG 71 - HB3 LYS 76 lone 1 57 - 1 - HA PRO 37 - HB3 LYS 276 lone 1 59 - 1 - HA PRO 37 - HB3 LYS 76 lone 1 59 - 1 - HA SER 72 - HB3 LYS 280 lone 0 52 - 1 - HA SER 72 - HB2 LYS 280 lone 0 52 - 1 - HA SER 72 - HB2 LYS 80 lone 0 52 - 1 - HA SER 72 - HB3 LYS 80 lone 0 52 - 1 - HA PHE 41 - HB3 LYS 276 lone 0 39 - 1 - HA PHE 41 - HB3 LYS 76 lone 0 39 - 1 - HB3 SER 100 - HB2 LYS 73 lone 0 67 - 1 - HB3 SER 100 - HB2 LYS 273 lone 0 67 - 1 - HA PHE 41 - HB2 LYS 73 lone 0 45 - 1 - HA PHE 41 - HB3 LYS 73 lone 0 48 - 1 - HA SER 72 - HB3 LYS 277 lone 0 20 - 2 - HA PRO 86 - HB3 LYS 80 lone 0 52 - 1 - HA PRO 86 - HB2 LYS 80 lone 0 52 - 1 - HA ARG 71 - HB3 LYS 277 lone 0 40 - 1 - HA PHE 41 - HB2 LYS 273 lone 0 45 - 1 - HA SER 72 - HB3 LYS 77 lone 0 20 - 2 - HA PHE 41 - HB3 LYS 273 lone 0 48 - 1 - HA ARG 71 - HB3 LYS 77 lone 0 40 - 1 - HA PRO 86 - HB2 LYS 280 lone 0 52 - 1 - HA PRO 86 - HB3 LYS 280 lone 0 52 - 1 - HB3 SER 100 - HB3 LYS 276 lone 0 59 - 0 - HB3 SER 100 - HB3 LYS 76 lone 0 59 - 0 - HA SER 83 - HB3 LYS 76 lone 0 33 - 1 - HA SER 83 - HB3 LYS 276 lone 0 33 - 1 - HA PHE 41 - HB3 LYS 277 lone 0 27 - 1 - HA PRO 37 - HB3 LYS 277 lone 0 42 - 0 - HA PRO 37 - HB3 LYS 77 lone 0 42 - 0 - HA PHE 41 - HB3 LYS 77 lone 0 27 - 1 - HA SER 83 - HB3 LYS 73 lone 0 41 - 0 - HA SER 83 - HB3 LYS 273 lone 0 41 - 0 - HA SER 83 - HB2 LYS 73 lone 0 38 - 0 - HA SER 83 - HB2 LYS 273 lone 0 38 - 0 - HA PRO 86 - HB3 LYS 76 lone 0 30 - 0 - HA PRO 86 - HB3 LYS 276 lone 0 30 - 0 - HB3 SER 100 - HB3 LYS 77 lone 0 41 - 0 - HB3 SER 100 - HB3 LYS 277 lone 0 41 - 0 - HA PRO 86 - HB3 LYS 273 lone 0 37 - 0 - HA PRO 86 - HB3 LYS 73 lone 0 37 - 0 - HA PRO 86 - HB2 LYS 73 lone 0 35 - 0 - HA PRO 86 - HB2 LYS 273 lone 0 35 - 0 - HA SER 83 - HB3 LYS 277 lone 0 23 - 0 - HA SER 83 - HB3 LYS 77 lone 0 23 - 0 - HA PRO 86 - HB3 LYS 77 lone 0 20 - 0 - HA PRO 86 - HB3 LYS 277 lone 0 20 - 0 - Peak 639 from c13no.peaks (4.03, 1.91, 32.51 ppm; 2.99 A): 1 out of 24 assignments used, quality = 0.99: * HA LYS 73 + HB3 LYS 73 OK 99 100 - 99 - 3.0=99 HA LYS 73 - HB3 LYS 273 OK 45 100 - 45 - 2310/1.8=8, 1440=8, 2282/2.9=5, 3.0/2307=4...(17) HA LYS 77 - HB3 LYS 76 OK 33 93 - 36 - 6.0=12, 2312/3.7=6, 2682/3.8=4, 3.0/824=4...(13) HA LYS 77 - HB3 LYS 276 OK 32 93 - 35 - 2312/4.0=6, 2266=5, 2682/3.5=4, 2265/4.6=3...(14) HA LYS 73 - HB3 LYS 276 OK 21 93 - 22 - 2184/4.0=6, 1440=4, 2282/2.9=2, 2682/3.5=2...(7) HA LYS 73 - HB3 LYS 76 OK 18 93 - 20 - 2184/3.7=6, 1440=3, 2282/3.0=2, 825/4.5=1...(6) HA LYS 77 - HB3 LYS 273 lone 10 100 - 10 - 2266=1, 1439/2.9=1, 318/4.7=1 HA LYS 77 - HB3 LYS 73 lone 9 100 - 9 - 2266=1, 318/4.2=1, 1439/2.9=1 HA LYS 77 - HB2 LYS 280 lone 7 79 - 9 - 547/3.8=3, 2266=1 HA LYS 77 - HB3 LYS 280 lone 7 79 - 9 - 547/3.8=3, 2266=1 HA LYS 77 - HB3 LYS 80 lone 7 79 - 9 - 547/4.0=3, 2266=1 HA LYS 77 - HB2 LYS 80 lone 7 79 - 9 - 547/4.0=3, 2266=1 HA LYS 73 - HB2 LYS 280 lone 4 79 - 4 - HA LYS 73 - HB3 LYS 280 lone 4 79 - 4 - HA LYS 73 - HB2 LYS 80 lone 3 79 - 4 - HA LYS 73 - HB3 LYS 80 lone 3 79 - 4 - HA3 GLY 97 - HB3 LYS 73 lone 2 80 - 3 - 2090/4.2=1 HA3 GLY 97 - HB3 LYS 273 lone 2 80 - 2 - 2090/4.7=1 HA3 GLY 97 - HB3 LYS 276 lone 0 70 - 1 - HA3 GLY 97 - HB3 LYS 76 lone 0 70 - 1 - HA3 GLY 97 - HB2 LYS 280 lone 0 57 - 1 - HA3 GLY 97 - HB3 LYS 280 lone 0 57 - 1 - HA3 GLY 97 - HB2 LYS 80 lone 0 57 - 1 - HA3 GLY 97 - HB3 LYS 80 lone 0 57 - 1 - Peak 640 from c13no.peaks (3.71, 1.89, 32.38 ppm; 3.31 A): 2 out of 10 assignments used, quality = 0.88: * HA LYS 76 + HB3 LYS 76 OK 78 78 - 100 - 3.0=100 HA LYS 76 + HB3 LYS 276 OK 47 78 - 61 - 170/2.9=10, 823/2.9=8, 1961/4.0=7, 2683/3.5=7...(20) HA LYS 76 - HB3 LYS 280 poor 7 45 - 15 - 1656/6.6=3, 2578/6.6=3, 2188/7.0=3, 589/7.4=2 HA LYS 76 - HB2 LYS 280 poor 7 45 - 15 - 1656/6.6=3, 2578/6.6=3, 2188/7.0=3, 589/7.4=2 HA LYS 76 - HB3 LYS 273 poor 6 46 - 14 - ~2184=4, ~1537=2, 1450=1 HA LYS 76 - HB2 LYS 80 poor 6 45 - 13 - 589/6.7=2, 1656/7.3=2, 2578/7.3=2, 2188/7.3=2 HA LYS 76 - HB3 LYS 80 poor 6 45 - 13 - 589/6.7=2, 1656/7.3=2, 2578/7.3=2, 2188/7.3=2 HA LYS 76 - HB3 LYS 73 poor 6 46 - 12 - ~2184=4, ~1537=1 HA LYS 76 - HB3 LYS 67 lone 2 63 - 3 - HA LYS 76 - HB3 LYS 267 lone 2 63 - 3 - Peak 641 from c13no.peaks (3.66, 1.91, 32.32 ppm; 3.40 A): 0 out of 24 assignments used, low quality = 0.25: HD3 PRO 43 - HB3 LYS 276 OK 13 80 - 17 - ~391=9, ~762=7 HD3 PRO 43 - HB3 LYS 76 OK 13 80 - 16 - ~391=9, ~762=6 HD3 PRO 43 - HB3 LYS 67 lone 5 65 - 8 - 407/3.0=5, 1889/5.9=3 HD3 PRO 43 - HB3 LYS 267 lone 5 65 - 8 - 407/3.0=4, 1889/6.1=3 HD3 PRO 43 - HB3 LYS 80 lone 3 91 - 4 - HD3 PRO 43 - HB2 LYS 80 lone 3 91 - 4 - HD3 PRO 43 - HB3 LYS 280 lone 3 91 - 4 - HD3 PRO 43 - HB2 LYS 280 lone 3 91 - 4 - HA3 GLY 49 - HB3 LYS 67 lone 2 69 - 2 - 1889/5.9=1 HA3 GLY 49 - HB3 LYS 267 lone 2 69 - 2 - 1889/6.1=1 HD3 PRO 43 - HB3 LYS 73 lone 1 69 - 2 - HD3 PRO 43 - HB3 LYS 273 lone 1 69 - 2 - HA3 GLY 49 - HB2 LYS 280 lone 1 95 - 1 - HA3 GLY 49 - HB3 LYS 280 lone 1 95 - 1 - HA3 GLY 49 - HB2 LYS 80 lone 1 95 - 1 - HA3 GLY 49 - HB3 LYS 80 lone 1 95 - 1 - HD3 PRO 43 - HB3 LYS 277 lone 1 58 - 1 - HD3 PRO 43 - HB3 LYS 77 lone 1 58 - 1 - HA3 GLY 49 - HB3 LYS 276 lone 0 85 - 0 - HA3 GLY 49 - HB3 LYS 76 lone 0 85 - 0 - HA3 GLY 49 - HB3 LYS 77 lone 0 62 - 1 - HA3 GLY 49 - HB3 LYS 73 lone 0 73 - 0 - HA3 GLY 49 - HB3 LYS 273 lone 0 73 - 0 - HA3 GLY 49 - HB3 LYS 277 lone 0 62 - 0 - Peak 642 from c13no.peaks (2.99, 1.91, 32.43 ppm; 4.30 A): 3 out of 80 assignments used, quality = 0.98: * HE3 LYS 80 + HB3 LYS 80 OK 77 93 - 83 - 4.9=66, 730/3.8=14, 216/3.0=9, ~218=6...(16) HE3 LYS 80 + HB2 LYS 80 OK 77 93 - 83 - 4.9=66, 730/3.8=14, 216/3.0=9, ~218=6...(16) HE3 LYS 76 + HB3 LYS 76 OK 56 66 - 84 - 4.8=70, ~2683=8, ~1447=8, ~828=6...(15) HB2 HIS 75 - HB3 LYS 76 OK 37 69 - 55 - 6.9=24, 2028/3.7=14, 1446/3.8=4, 835/4.5=4...(12) HE3 LYS 67 - HB3 LYS 67 OK 34 46 - 75 - 4.9=67, 1229/3.0=6, ~1234=4, ~714=4...(10) HB2 HIS 75 - HB3 LYS 276 OK 32 69 - 47 - 2028/4.0=11, 835/4.6=4, 1446/3.5=4, 676/6.1=4...(20) HE3 LYS 76 - HB3 LYS 276 OK 27 66 - 40 - ~2683=7, ~1447=6, 2261/4.6=4, 2645/3.0=3...(15) HE3 LYS 80 - HB3 LYS 280 OK 20 93 - 22 - 216/3.0=5, ~218=3, ~729=2, 6.0/2579=2...(9) HE3 LYS 80 - HB2 LYS 280 OK 20 93 - 22 - 216/3.0=5, ~218=3, ~729=2, 6.0/2579=2...(9) HB2 HIS 75 - HB3 LYS 73 OK 12 74 - 16 - 6.9/2308=4, 517/7.7=2, 6.9/1834=2, 6.9/1833=2 HB2 HIS 75 - HB3 LYS 273 poor 10 74 - 13 - 2026/7.6=2, 6.9/2308=2, 676/8.6=2, 6.9/1834=1 HE3 LYS 67 - HB3 LYS 267 poor 10 46 - 21 - 3.7/825=4, 1229/3.0=4, ~1234=3, 824/2.9=3...(6) HE3 LYS 76 - HB3 LYS 273 lone 7 72 - 9 - ~2682=2, 2678/6.0=2 HE3 LYS 80 - HB3 LYS 276 lone 6 91 - 7 - HE3 LYS 80 - HB3 LYS 76 lone 6 91 - 7 - HE3 LYS 76 - HB3 LYS 73 lone 6 72 - 8 - 2678/6.2=2, ~2682=2 HD2 ARG 94 - HB3 LYS 273 lone 5 72 - 7 - ~477=3, ~1135=3 HD2 ARG 94 - HB3 LYS 73 lone 5 72 - 7 - ~477=3, ~1135=3 HE3 LYS 67 - HB3 LYS 276 lone 4 87 - 5 - HE3 LYS 67 - HB2 LYS 80 lone 4 88 - 5 - HE3 LYS 67 - HB3 LYS 80 lone 4 88 - 5 - HE3 LYS 67 - HB3 LYS 280 lone 4 88 - 5 - HE3 LYS 67 - HB2 LYS 280 lone 4 88 - 5 - HE3 LYS 67 - HB3 LYS 76 lone 4 87 - 5 - HB2 HIS 75 - HB2 LYS 80 lone 4 70 - 6 - HB2 HIS 75 - HB3 LYS 80 lone 4 70 - 6 - HB2 HIS 75 - HB3 LYS 280 lone 4 70 - 6 - HB2 HIS 75 - HB2 LYS 280 lone 4 70 - 6 - HB2 HIS 75 - HB3 LYS 267 poor 4 34 - 11 - 2619/3.0=3, 824/2.9=1 HB2 HIS 75 - HB3 LYS 67 poor 4 34 - 10 - 2619/3.0=2, 824/2.9=1 HD3 ARG 52 - HB2 LYS 280 lone 3 85 - 4 - HD3 ARG 52 - HB3 LYS 280 lone 3 85 - 4 - HD3 ARG 52 - HB3 LYS 276 lone 3 83 - 4 - HD3 ARG 52 - HB3 LYS 80 lone 3 85 - 4 - HD3 ARG 52 - HB2 LYS 80 lone 3 85 - 4 - HE3 LYS 76 - HB2 LYS 280 lone 3 68 - 4 - HE3 LYS 76 - HB3 LYS 280 lone 3 68 - 4 - HE3 LYS 76 - HB2 LYS 80 lone 3 68 - 4 - HE3 LYS 76 - HB3 LYS 80 lone 3 68 - 4 - HD2 ARG 52 - HB3 LYS 276 lone 3 66 - 4 - HD2 ARG 52 - HB2 LYS 280 lone 3 68 - 4 - HD2 ARG 52 - HB3 LYS 280 lone 3 68 - 4 - HD2 ARG 52 - HB2 LYS 80 lone 3 68 - 4 - 2132/8.7=1 HD2 ARG 52 - HB3 LYS 80 lone 3 68 - 4 - 2132/8.7=1 HD2 ARG 94 - HB3 LYS 276 lone 3 66 - 4 - HD2 ARG 94 - HB3 LYS 76 lone 2 66 - 4 - HD2 ARG 52 - HB3 LYS 76 lone 2 66 - 3 - HE3 LYS 80 - HB3 LYS 73 lone 2 96 - 2 - HD3 ARG 52 - HB3 LYS 76 lone 2 83 - 3 - HE3 LYS 80 - HB3 LYS 273 lone 2 96 - 2 - HE3 LYS 80 - HB3 LYS 267 lone 2 49 - 4 - HE3 LYS 80 - HB3 LYS 67 lone 2 49 - 4 - HE3 LYS 67 - HB3 LYS 73 lone 2 92 - 2 - HG SER 63 - HB3 LYS 276 lone 2 69 - 3 - HE3 LYS 67 - HB3 LYS 273 lone 2 92 - 2 - HG SER 63 - HB3 LYS 267 lone 2 34 - 6 - HG SER 63 - HB3 LYS 67 lone 2 34 - 6 - HG SER 63 - HB3 LYS 76 lone 2 69 - 3 - HE3 LYS 76 - HB3 LYS 267 lone 2 33 - 5 - HE3 LYS 76 - HB3 LYS 67 lone 2 33 - 5 - HD2 ARG 94 - HB3 LYS 280 lone 1 68 - 2 - HD2 ARG 94 - HB2 LYS 280 lone 1 68 - 2 - HD2 ARG 94 - HB3 LYS 80 lone 1 68 - 2 - HD2 ARG 94 - HB2 LYS 80 lone 1 68 - 2 - HD2 ARG 94 - HB3 LYS 67 lone 1 33 - 4 - HD2 ARG 94 - HB3 LYS 267 lone 1 33 - 3 - HG SER 63 - HB3 LYS 273 lone 1 74 - 1 - HG SER 63 - HB2 LYS 280 lone 1 70 - 1 - HG SER 63 - HB3 LYS 280 lone 1 70 - 1 - HG SER 63 - HB2 LYS 80 lone 1 70 - 1 - HG SER 63 - HB3 LYS 80 lone 1 70 - 1 - HG SER 63 - HB3 LYS 73 lone 1 74 - 1 - HD2 ARG 52 - HB3 LYS 273 lone 1 72 - 1 - HD2 ARG 52 - HB3 LYS 73 lone 1 72 - 1 - HD3 ARG 52 - HB3 LYS 273 lone 1 89 - 1 - HD3 ARG 52 - HB3 LYS 73 lone 1 89 - 1 - HD2 ARG 52 - HB3 LYS 267 lone 1 33 - 2 - HD2 ARG 52 - HB3 LYS 67 lone 1 33 - 2 - HD3 ARG 52 - HB3 LYS 67 lone 1 43 - 1 - HD3 ARG 52 - HB3 LYS 267 lone 1 43 - 1 - Peak 643 from c13no.peaks (2.31, 1.93, 32.35 ppm; 2.40 A): 0 out of 36 assignments used, low quality = 0.00: HB2 PRO 37 - HB2 LYS 80 poor 9 87 - 10 - 633=2, 2.3/637=2, 2.3/638=2, 633/1.8=1 HB2 PRO 37 - HB3 LYS 80 poor 9 87 - 10 - 633=2, 2.3/637=2, 2.3/638=2, 633/1.8=1 HB2 PRO 37 - HB3 LYS 280 poor 9 87 - 10 - 633=2, 2.3/637=2, 2.3/638=2, 633/1.8=1 HB2 PRO 37 - HB2 LYS 280 poor 9 87 - 10 - 633=2, 2.3/637=2, 2.3/638=2, 633/1.8=1 HB2 PRO 37 - HB3 LYS 73 lone 2 65 - 3 - HB2 PRO 37 - HB2 LYS 73 lone 2 57 - 4 - HB2 PRO 37 - HB3 LYS 273 lone 2 65 - 3 - HB2 PRO 37 - HB2 LYS 273 lone 2 57 - 3 - HG3 GLU 85 - HB3 LYS 80 lone 1 86 - 1 - HG3 GLU 85 - HB2 LYS 80 lone 1 86 - 1 - HG3 GLU 85 - HB2 LYS 280 lone 1 86 - 1 - HG3 GLU 85 - HB3 LYS 280 lone 1 86 - 1 - HB2 PRO 37 - HB3 LYS 276 lone 0 55 - 1 - HB2 PRO 37 - HB3 LYS 76 lone 0 55 - 1 - HG3 GLU 85 - HB3 LYS 77 lone 0 40 - 1 - HG3 GLU 85 - HB3 LYS 277 lone 0 40 - 1 - HG2 GLU 93 - HB3 LYS 280 lone 0 92 - 0 - HG2 GLU 93 - HB2 LYS 280 lone 0 92 - 0 - HG2 GLU 93 - HB3 LYS 73 lone 0 69 - 0 - HG2 GLU 93 - HB3 LYS 80 lone 0 92 - 0 - HG2 GLU 93 - HB2 LYS 80 lone 0 92 - 0 - HG2 GLU 93 - HB2 LYS 73 lone 0 62 - 0 - HG2 GLU 93 - HB3 LYS 273 lone 0 69 - 0 - HG2 GLU 93 - HB2 LYS 273 lone 0 62 - 0 - HG3 GLU 85 - HB3 LYS 73 lone 0 63 - 0 - HG3 GLU 85 - HB3 LYS 273 lone 0 63 - 0 - HB2 PRO 37 - HB3 LYS 277 lone 0 41 - 0 - HB2 PRO 37 - HB3 LYS 77 lone 0 41 - 0 - HG3 GLU 85 - HB2 LYS 73 lone 0 56 - 0 - HG3 GLU 85 - HB2 LYS 273 lone 0 56 - 0 - HG2 GLU 93 - HB3 LYS 77 lone 0 45 - 0 - HG2 GLU 93 - HB3 LYS 277 lone 0 45 - 0 - HG3 GLU 85 - HB3 LYS 76 lone 0 54 - 0 - HG3 GLU 85 - HB3 LYS 276 lone 0 54 - 0 - HG2 GLU 93 - HB3 LYS 276 lone 0 60 - 0 - HG2 GLU 93 - HB3 LYS 76 lone 0 60 - 0 - Peak 644 from c13no.peaks (1.91, 1.91, 32.41 ppm; diagonal): 4 out of 5 assignments used, quality = 1.00: HB2 LYS 80 + HB2 LYS 80 OK 96 96 - 100 * HB3 LYS 80 + HB3 LYS 80 OK 96 96 - 100 HB3 LYS 73 + HB3 LYS 73 OK 93 93 - 100 HB3 LYS 76 + HB3 LYS 76 OK 80 80 - 100 HB3 LYS 67 - HB3 LYS 67 OK 39 39 - 100 Peak 645 from c13no.peaks (1.68, 1.89, 32.46 ppm; 2.72 A): 3 out of 70 assignments used, quality = 0.94: * HG3 LYS 76 + HB3 LYS 76 OK 78 92 - 85 - 3.0=78, 1922/3.7=5, ~827=4, ~170=4...(11) HG3 LYS 73 + HB3 LYS 73 OK 50 59 - 86 - 2.9=81, 2282/3.0=5, 3.0/1436=4, 408/3.7=3...(10) HD3 LYS 76 + HB3 LYS 76 OK 49 89 - 55 - 3.8=35, 828/3.0=7, ~2683=4, ~1447=3...(12) HG3 LYS 76 - HB3 LYS 276 OK 30 92 - 32 - 823/3.0=5, 1922/4.0=4, ~827=3, ~170=3...(12) HD3 LYS 67 - HB3 LYS 67 OK 25 45 - 56 - 3.5=46, 1234/3.0=3, 733/2.9=3, 1980/3.9=2...(10) HD3 LYS 76 - HB3 LYS 276 OK 23 89 - 26 - ~2683=3, ~1447=3, 169/3.0=3, ~827=2...(11) HG3 LYS 73 - HB3 LYS 273 OK 13 59 - 23 - 1439/3.0=3, 2700=3, 839/3.8=2, 408/4.1=2...(11) HD3 LYS 80 - HB3 LYS 80 OK 13 26 - 49 - 3.8=37, 218/3.0=4, 733/2.9=3, 733/2.9=3...(9) HD3 LYS 80 - HB2 LYS 80 OK 13 26 - 49 - 3.8=37, 218/3.0=4, 733/2.9=3, 733/2.9=3...(9) HD3 LYS 67 - HB3 LYS 267 poor 8 45 - 17 - 2.9/825=4, 1234/3.0=2, 1980/4.0=2, ~1235=1...(7) HG3 LYS 73 - HB3 LYS 276 lone 5 82 - 6 - HG3 LYS 73 - HB3 LYS 76 lone 5 82 - 6 - HG3 LYS 76 - HB3 LYS 273 lone 5 68 - 7 - 2282/3.0=1 HG3 LYS 76 - HB3 LYS 73 lone 4 68 - 6 - 2282/3.0=1 HG2 ARG 71 - HB3 LYS 73 lone 4 64 - 6 - 8.9/1440=2, ~1135=1, ~477=1 HG2 ARG 71 - HB3 LYS 273 lone 3 64 - 5 - ~477=2, ~1135=2 HD3 LYS 76 - HB3 LYS 273 lone 3 65 - 4 - ~2682=1 HD3 LYS 76 - HB3 LYS 73 lone 2 65 - 3 - HD3 LYS 80 - HB2 LYS 280 lone 2 26 - 8 - 218/3.0=2, 2338/3.8=1 HD3 LYS 80 - HB3 LYS 280 lone 2 26 - 8 - 218/3.0=2, 2338/3.8=1 HG2 ARG 71 - HB3 LYS 67 lone 2 52 - 3 - HD3 LYS 76 - HB3 LYS 267 lone 2 53 - 3 - HD3 LYS 76 - HB3 LYS 67 lone 2 53 - 3 - HG3 LYS 76 - HB2 LYS 280 lone 1 47 - 3 - HG3 LYS 76 - HB3 LYS 280 lone 1 47 - 3 - HG3 LYS 76 - HB3 LYS 267 lone 1 56 - 3 - HG3 LYS 76 - HB2 LYS 80 lone 1 47 - 3 - HG3 LYS 76 - HB3 LYS 80 lone 1 47 - 3 - HG3 LYS 76 - HB3 LYS 67 lone 1 56 - 2 - HG2 ARG 71 - HB3 LYS 267 lone 1 52 - 3 - HG2 ARG 71 - HB3 LYS 276 lone 1 88 - 1 - HB2 LEU 54 - HB3 LYS 80 lone 1 42 - 3 - HB2 LEU 54 - HB2 LYS 80 lone 1 42 - 3 - HB2 LEU 54 - HB3 LYS 280 lone 1 42 - 3 - HB2 LEU 54 - HB2 LYS 280 lone 1 42 - 3 - HG2 ARG 71 - HB3 LYS 76 lone 1 88 - 1 - HD3 LYS 67 - HB3 LYS 276 lone 1 79 - 1 - HD3 LYS 76 - HB2 LYS 280 lone 1 45 - 2 - HD3 LYS 76 - HB3 LYS 280 lone 1 45 - 2 - HG2 ARG 71 - HB2 LYS 280 lone 1 44 - 2 - 549/3.8=1 HG2 ARG 71 - HB3 LYS 280 lone 1 44 - 2 - 549/3.8=1 HG2 ARG 71 - HB3 LYS 80 lone 1 44 - 2 - 549/4.0=1 HG2 ARG 71 - HB2 LYS 80 lone 1 44 - 2 - 549/4.0=1 HD3 LYS 67 - HB3 LYS 76 lone 1 79 - 1 - HD3 LYS 76 - HB3 LYS 80 lone 1 45 - 2 - HD3 LYS 76 - HB2 LYS 80 lone 1 45 - 2 - HG3 LYS 73 - HB2 LYS 280 lone 1 40 - 2 - HG3 LYS 73 - HB3 LYS 280 lone 1 40 - 2 - HD3 LYS 80 - HB3 LYS 276 lone 1 57 - 2 - HG3 LYS 73 - HB2 LYS 80 lone 1 40 - 2 - HG3 LYS 73 - HB3 LYS 80 lone 1 40 - 2 - HD3 LYS 67 - HB3 LYS 80 lone 1 38 - 2 - HD3 LYS 67 - HB2 LYS 80 lone 1 38 - 2 - HD3 LYS 67 - HB2 LYS 280 lone 1 38 - 2 - HD3 LYS 67 - HB3 LYS 280 lone 1 38 - 2 - HD3 LYS 80 - HB3 LYS 76 lone 1 57 - 1 - HB2 LEU 54 - HB3 LYS 267 lone 1 50 - 1 - HB2 LEU 54 - HB3 LYS 67 lone 1 50 - 1 - HB2 LEU 54 - HB3 LYS 76 lone 1 85 - 1 - HB2 LEU 54 - HB3 LYS 276 lone 1 85 - 1 - HD3 LYS 80 - HB3 LYS 67 lone 0 31 - 1 - HD3 LYS 80 - HB3 LYS 267 lone 0 31 - 1 - HB2 LEU 54 - HB3 LYS 273 lone 0 61 - 1 - HG3 LYS 73 - HB3 LYS 267 lone 0 48 - 1 - HG3 LYS 73 - HB3 LYS 67 lone 0 48 - 1 - HB2 LEU 54 - HB3 LYS 73 lone 0 61 - 1 - HD3 LYS 67 - HB3 LYS 73 lone 0 56 - 0 - HD3 LYS 67 - HB3 LYS 273 lone 0 56 - 0 - HD3 LYS 80 - HB3 LYS 73 lone 0 39 - 0 - HD3 LYS 80 - HB3 LYS 273 lone 0 39 - 0 - Peak 646 from c13no.peaks (1.49, 1.91, 32.39 ppm; 2.89 A): 8 out of 80 assignments used, quality = 1.00: * HG3 LYS 80 + HB3 LYS 80 OK 84 85 - 99 - 2.9=99, 733/3.8=3, 2206/4.0=3, 4.8/511=3...(8) HG3 LYS 80 + HB2 LYS 80 OK 84 85 - 99 - 2.9=99, 733/3.8=3, 2206/4.0=3, 4.8/511=3...(8) HG2 LYS 76 + HB3 LYS 76 OK 75 78 - 96 - 3.0=94, 827/3.0=8, 829/3.8=6, 828/3.8=5...(14) HG2 LYS 80 + HB2 LYS 80 OK 74 75 - 99 - 2.9=99, 733/3.8=3, 4.8/511=3, 2206/4.0=3...(8) HG2 LYS 80 + HB3 LYS 80 OK 74 75 - 99 - 2.9=99, 733/3.8=3, 4.8/511=3, 2206/4.0=3...(8) HD2 LYS 80 + HB2 LYS 80 OK 52 92 - 57 - 3.8=44, 543/4.0=4, ~218=3, 2585/3.0=3...(12) HD2 LYS 80 + HB3 LYS 80 OK 52 92 - 57 - 3.8=44, 543/4.0=4, ~218=3, 2585/3.0=3...(12) HG3 LYS 67 + HB3 LYS 67 OK 46 47 - 98 - 2.9=98, 830/3.0=4, ~1235=4, 1928/3.9=4...(12) HG2 LYS 76 - HB3 LYS 276 OK 27 78 - 34 - 827/3.0=6, 1925/4.0=4, ~823=4, 4.1/2575=3...(15) HG3 LYS 67 - HB3 LYS 267 OK 13 47 - 28 - 1.8/825=4, 1241/2.9=3, 1928/4.0=3, 830/3.0=3...(12) HD2 LYS 80 - HB2 LYS 280 OK 13 92 - 14 - 543/3.8=3, ~218=2, 2585/3.0=1, ~729=1 HD2 LYS 80 - HB3 LYS 280 OK 13 92 - 14 - 543/3.8=3, ~218=2, 2585/3.0=1, ~729=1 HG3 LYS 80 - HB3 LYS 280 OK 12 85 - 14 - 2206/3.8=2, 2585/3.0=2, 3.9/2579=1, 4.6/540=1...(6) HG3 LYS 80 - HB2 LYS 280 OK 12 85 - 14 - 2206/3.8=2, 2585/3.0=2, 3.9/2579=1, 4.6/540=1...(6) HG2 LYS 80 - HB3 LYS 280 poor 10 75 - 13 - 2206/3.8=2, 3.9/2579=1, 2585/3.0=1, 4.6/540=1...(6) HG2 LYS 80 - HB2 LYS 280 poor 10 75 - 13 - 2206/3.8=2, 3.9/2579=1, 2585/3.0=1, 4.6/540=1...(6) HG2 LYS 76 - HB3 LYS 273 lone 5 79 - 6 - ~2282=1 HG2 LYS 76 - HB3 LYS 73 lone 4 79 - 5 - HG2 LYS 76 - HB3 LYS 280 lone 3 85 - 4 - 543/3.8=1 HG2 LYS 76 - HB2 LYS 280 lone 3 85 - 4 - 543/3.8=1 HG2 LYS 76 - HB2 LYS 80 lone 3 85 - 4 - 543/4.0=1 HG2 LYS 76 - HB3 LYS 80 lone 3 85 - 4 - 543/4.0=1 HG3 LYS 67 - HB2 LYS 80 lone 2 85 - 3 - HG3 LYS 67 - HB3 LYS 80 lone 2 85 - 3 - HG3 LYS 67 - HB2 LYS 280 lone 2 85 - 3 - HG3 LYS 67 - HB3 LYS 280 lone 2 85 - 3 - HG12 ILE 61 - HB3 LYS 267 lone 2 58 - 4 - HG12 ILE 61 - HB3 LYS 276 lone 2 92 - 2 - HG12 ILE 61 - HB3 LYS 67 lone 2 58 - 4 - HG12 ILE 61 - HB3 LYS 76 lone 2 92 - 2 - HD2 LYS 80 - HB3 LYS 276 lone 2 85 - 2 - HG3 LYS 80 - HB3 LYS 276 lone 2 78 - 2 - HG3 LYS 80 - HB3 LYS 76 lone 2 78 - 2 - HD2 LYS 80 - HB3 LYS 76 lone 2 85 - 2 - HG2 LYS 80 - HB3 LYS 276 lone 2 68 - 2 - HG3 LYS 80 - HB3 LYS 67 lone 2 47 - 3 - HG3 LYS 80 - HB3 LYS 267 lone 2 47 - 3 - HG2 LYS 80 - HB3 LYS 76 lone 1 68 - 2 - HG3 LYS 80 - HB3 LYS 273 lone 1 79 - 2 - HG2 LYS 80 - HB3 LYS 67 lone 1 40 - 3 - HG2 LYS 80 - HB3 LYS 267 lone 1 40 - 3 - HG3 LYS 67 - HB3 LYS 276 lone 1 78 - 2 - QB ALA 96 - HB2 LYS 280 lone 1 85 - 1 - QB ALA 96 - HB3 LYS 280 lone 1 85 - 1 - HD2 LYS 80 - HB3 LYS 267 lone 1 53 - 2 - HD2 LYS 80 - HB3 LYS 67 lone 1 53 - 2 - QB ALA 96 - HB3 LYS 80 lone 1 85 - 1 - QB ALA 96 - HB2 LYS 80 lone 1 85 - 1 - HG3 LYS 67 - HB3 LYS 76 lone 1 78 - 1 - HG2 LYS 80 - HB3 LYS 273 lone 1 69 - 2 - HG3 LYS 80 - HB3 LYS 73 lone 1 79 - 1 - HG2 LYS 76 - HB3 LYS 267 lone 1 47 - 2 - QB ALA 96 - HB3 LYS 67 lone 1 47 - 2 - QB ALA 96 - HB3 LYS 267 lone 1 47 - 2 - HG2 LYS 76 - HB3 LYS 67 lone 1 47 - 2 - HG12 ILE 61 - HB2 LYS 280 lone 1 97 - 1 - HG12 ILE 61 - HB3 LYS 280 lone 1 97 - 1 - HG12 ILE 61 - HB3 LYS 80 lone 1 97 - 1 - HG12 ILE 61 - HB2 LYS 80 lone 1 97 - 1 - HG2 LYS 80 - HB3 LYS 73 lone 1 69 - 1 - HG12 ILE 61 - HB3 LYS 73 lone 1 92 - 1 - HG12 ILE 61 - HB3 LYS 273 lone 1 92 - 1 - HD2 LYS 80 - HB3 LYS 73 lone 0 86 - 0 - HD2 LYS 80 - HB3 LYS 273 lone 0 86 - 0 - HG3 LYS 67 - HB3 LYS 273 lone 0 79 - 0 - HG3 LYS 67 - HB3 LYS 73 lone 0 79 - 0 - QB ALA 96 - HB3 LYS 276 lone 0 78 - 0 - QB ALA 96 - HB3 LYS 76 lone 0 78 - 0 - QB ALA 96 - HB3 LYS 73 lone 0 79 - 0 - QB ALA 96 - HB3 LYS 273 lone 0 79 - 0 - QB ALA 92 - HB2 LYS 80 lone 0 55 - 0 - QB ALA 92 - HB3 LYS 80 lone 0 55 - 0 - QB ALA 92 - HB2 LYS 280 lone 0 55 - 0 - QB ALA 92 - HB3 LYS 280 lone 0 55 - 0 - QB ALA 92 - HB3 LYS 73 lone 0 50 - 0 - QB ALA 92 - HB3 LYS 273 lone 0 50 - 0 - QB ALA 92 - HB3 LYS 267 lone 0 28 - 0 - QB ALA 92 - HB3 LYS 67 lone 0 28 - 0 - QB ALA 92 - HB3 LYS 76 lone 0 50 - 0 - QB ALA 92 - HB3 LYS 276 lone 0 50 - 0 - Peak 647 from c13no.peaks (2.65, 2.65, 32.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HG3 MET 98 + HG3 MET 98 OK 99 99 - 100 Peak 648 from c13no.peaks (2.55, 2.58, 32.18 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 649 from c13no.peaks (2.60, 2.58, 32.16 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 652 from c13no.peaks (3.80, 2.30, 32.27 ppm; 3.44 A): 0 out of 16 assignments used, low quality = 0.00: HA3 GLY 99 - HB2 PRO 237 lone 2 70 - 3 - 6.3/923=3 HA3 GLY 99 - HB2 PRO 37 lone 2 70 - 3 - 6.3/923=3 HA THR 68 - HB2 PRO 37 lone 2 79 - 2 - 1889/653=1 HA THR 68 - HB2 PRO 237 lone 2 79 - 2 - 1889/653=1 HD2 PRO 46 - HB2 PRO 37 lone 1 57 - 2 - HD2 PRO 46 - HB2 PRO 237 lone 1 57 - 2 - HA LYS 67 - HB2 PRO 37 lone 1 78 - 1 - HA LYS 67 - HB2 PRO 237 lone 1 78 - 1 - HA PHE 70 - HB2 PRO 37 lone 1 82 - 1 - HA PHE 70 - HB2 PRO 237 lone 1 82 - 1 - HA SER 63 - HB2 PRO 237 lone 1 81 - 1 - HA SER 63 - HB2 PRO 37 lone 1 81 - 1 - HA3 GLY 48 - HB2 PRO 37 lone 0 45 - 1 - HA3 GLY 48 - HB2 PRO 237 lone 0 45 - 1 - HB3 SER 63 - HB2 PRO 237 lone 0 65 - 0 - HB3 SER 63 - HB2 PRO 37 lone 0 65 - 0 - Peak 653 from c13no.peaks (3.67, 2.31, 32.31 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.75: HD3 PRO 43 + HB2 PRO 37 OK 50 75 - 66 - 2.3/763=20, 2052/2.3=16, 1.8/398=11, ~760=7...(21) HD3 PRO 43 + HB2 PRO 237 OK 49 75 - 66 - 2.3/763=20, 2052/2.3=16, 1.8/398=11, ~760=7...(20) HA3 GLY 49 - HB2 PRO 37 lone 3 65 - 5 - HA3 GLY 49 - HB2 PRO 237 lone 3 65 - 5 - Peak 654 from c13no.peaks (1.81, 2.23, 32.16 ppm; 2.64 A): 1 out of 8 assignments used, quality = 0.99: * HG2 PRO 86 + HB3 PRO 86 OK 99 99 - 100 - 2.3=100 HG2 PRO 86 - HB3 PRO 246 lone 6 98 - 6 - 38/2.3=4 HG2 PRO 86 - HB3 PRO 46 lone 6 98 - 6 - 38/2.3=4 HG2 PRO 86 - HB3 PRO 286 lone 3 99 - 3 - 255/3.9=2 HB3 LEU 82 - HB3 PRO 246 lone 1 66 - 1 - HB3 LEU 82 - HB3 PRO 46 lone 1 66 - 1 - HB3 LEU 82 - HB3 PRO 286 lone 1 67 - 1 - HB3 LEU 82 - HB3 PRO 86 lone 1 67 - 1 - Peak 655 from c13no.peaks (4.12, 1.94, 32.26 ppm; 3.75 A): 8 out of 60 assignments used, quality = 0.94: HA LYS 80 + HB2 LYS 80 OK 57 57 - 100 - 3.0=100 HA LYS 80 + HB3 LYS 80 OK 57 57 - 100 - 3.0=100 HA LYS 80 + HB3 LYS 280 OK 24 57 - 42 - 2204/3.8=7, 2580/4.5=5, 218/3.6=4, 2579/1.8=4...(18) HA LYS 80 + HB2 LYS 280 OK 24 57 - 42 - 2204/3.8=7, 2580/4.5=5, 218/3.6=4, 2579/1.8=4...(18) HA GLN 81 + HB3 LYS 80 OK 15 35 - 42 - 6.0=24, ~511=5, 2.9/511=5, ~509=3...(10) HA GLN 81 + HB2 LYS 80 OK 15 35 - 42 - 6.0=24, ~511=5, 2.9/511=5, ~509=3...(10) HA ARG 78 + HB3 LYS 80 OK 11 59 - 19 - 8.8=8, 541/4.0=3, 5.4/635=1, 3.8/637=1 HA ARG 78 + HB2 LYS 80 OK 11 59 - 19 - 8.8=8, 541/4.0=3, 5.4/635=1, 3.8/637=1 HA ARG 78 - HB2 LYS 280 poor 7 59 - 12 - 541/3.8=3 HA ARG 78 - HB3 LYS 280 poor 7 59 - 12 - 541/3.8=3 HA GLN 81 - HB2 LYS 280 poor 7 35 - 20 - ~2580=3, 2427/4.5=2, ~511=2, 2.9/511=2...(8) HA GLN 81 - HB3 LYS 280 poor 7 35 - 20 - ~2580=3, 2427/4.5=2, ~511=2, 2.9/511=2...(8) HA HIS 75 - HB2 LYS 73 poor 7 58 - 12 - 8.6=8, ~528=1 HA HIS 75 - HB2 LYS 273 lone 3 58 - 6 - 2024/7.6=1, 8.3/2310=1, ~528=1 HA ARG 78 - HB2 LYS 273 lone 3 64 - 4 - ~775=1 HA LEU 54 - HB2 LYS 80 lone 3 53 - 5 - ~870=1 HA LEU 54 - HB3 LYS 80 lone 3 53 - 5 - ~870=1 HA LYS 80 - HB2 LYS 273 lone 2 62 - 4 - ~547=1 HA LEU 54 - HB3 LYS 280 lone 2 53 - 4 - HA LEU 54 - HB2 LYS 280 lone 2 53 - 4 - HA ARG 78 - HB2 LYS 73 lone 2 64 - 4 - ~775=1 HB THR 64 - HB2 LYS 80 lone 2 54 - 4 - HB THR 64 - HB3 LYS 80 lone 2 54 - 4 - HA LYS 80 - HB2 LYS 73 lone 2 62 - 4 - ~547=1 HA HIS 75 - HB3 LYS 80 lone 2 54 - 4 - HA HIS 75 - HB2 LYS 80 lone 2 54 - 4 - HA HIS 75 - HB2 LYS 280 lone 2 54 - 4 - HA HIS 75 - HB3 LYS 280 lone 2 54 - 4 - HB THR 64 - HB2 LYS 280 lone 2 54 - 4 - HB THR 64 - HB3 LYS 280 lone 2 54 - 4 - HB THR 68 - HB2 LYS 80 lone 2 54 - 4 - HB THR 68 - HB3 LYS 80 lone 2 54 - 4 - HB THR 68 - HB2 LYS 280 lone 2 54 - 3 - HB THR 68 - HB3 LYS 280 lone 2 54 - 3 - HA GLU 91 - HB2 LYS 280 lone 1 43 - 3 - HA GLU 91 - HB3 LYS 280 lone 1 43 - 3 - HA GLU 91 - HB2 LYS 80 lone 1 43 - 3 - HA GLU 91 - HB3 LYS 80 lone 1 43 - 3 - HA ALA 55 - HB3 LYS 80 lone 1 50 - 2 - HA ALA 55 - HB2 LYS 80 lone 1 50 - 2 - HA ALA 55 - HB3 LYS 280 lone 1 50 - 2 - HA ALA 55 - HB2 LYS 280 lone 1 50 - 2 - HB THR 64 - HB2 LYS 273 lone 1 58 - 1 - HB THR 64 - HB2 LYS 73 lone 1 58 - 1 - HB THR 68 - HB2 LYS 273 lone 0 58 - 1 - HA GLU 91 - HB2 LYS 73 lone 0 46 - 1 - HA LEU 54 - HB2 LYS 273 lone 0 57 - 1 - HA GLU 91 - HB2 LYS 273 lone 0 46 - 1 - HA LEU 54 - HB2 LYS 73 lone 0 57 - 1 - HA ALA 55 - HB2 LYS 273 lone 0 53 - 1 - HA ALA 55 - HB2 LYS 73 lone 0 53 - 1 - HB THR 68 - HB2 LYS 73 lone 0 58 - 1 - HA ASP 62 - HB2 LYS 273 lone 0 35 - 1 - HA GLN 81 - HB2 LYS 273 lone 0 38 - 1 - HA ASP 62 - HB3 LYS 280 lone 0 32 - 1 - HA ASP 62 - HB2 LYS 280 lone 0 32 - 1 - HA ASP 62 - HB2 LYS 80 lone 0 32 - 1 - HA ASP 62 - HB3 LYS 80 lone 0 32 - 1 - HA ASP 62 - HB2 LYS 73 lone 0 35 - 1 - HA GLN 81 - HB2 LYS 73 lone 0 38 - 1 - Peak 656 from c13no.peaks (3.78, 1.92, 32.25 ppm; 3.31 A): 3 out of 84 assignments used, quality = 0.74: * HA LYS 67 + HB3 LYS 67 OK 59 59 - 100 - 3.0=100 HA LYS 67 + HB3 LYS 267 OK 27 59 - 46 - 1984/4.0=6, 1235/2.9=6, 162/2.9=6, 1983/4.3=4...(18) HA THR 68 + HB3 LYS 67 OK 13 35 - 38 - 5.9=18, 857/5.7=4, ~857=3, 1885/3.5=3...(11) HA THR 68 - HB3 LYS 267 poor 8 35 - 24 - 1894/4.3=3, ~1983=2, ~857=2, 1885/3.9=2...(11) HA LYS 67 - HB3 LYS 280 lone 7 94 - 7 - 1985/4.5=1, 162/2.9=1 HA LYS 67 - HB2 LYS 280 lone 7 94 - 7 - 1985/4.5=1, 162/2.9=1 HA LYS 67 - HB2 LYS 80 lone 6 94 - 7 - 1985/4.2=2 HA LYS 67 - HB3 LYS 80 lone 6 94 - 7 - 1985/4.2=2 HA PHE 70 - HB3 LYS 267 poor 6 47 - 14 - ~2189=3, ~1985=3, 563/4.0=1 HA PHE 70 - HB3 LYS 67 poor 6 47 - 13 - ~2189=3, ~1985=3, 563/3.9=1 HA SER 63 - HB3 LYS 267 poor 6 39 - 15 - 1977/4.0=4, 2383/7.1=2, 2708/7.1=2, 1966/7.0=1...(7) HA SER 63 - HB3 LYS 67 poor 6 39 - 15 - 1977/3.9=4, 2383/7.0=2, 2708/7.0=2, 826/2.9=1...(6) HA LYS 67 - HB3 LYS 276 lone 4 61 - 7 - 1235/3.5=1 HA LYS 67 - HB3 LYS 76 lone 4 61 - 6 - HB3 SER 63 - HB3 LYS 267 lone 3 65 - 5 - HB3 SER 63 - HB3 LYS 67 lone 3 65 - 5 - HD2 PRO 46 - HB3 LYS 67 lone 3 65 - 5 - 2064/5.7=1 HD2 PRO 46 - HB3 LYS 267 lone 3 65 - 5 - HD2 PRO 46 - HB3 LYS 276 lone 3 67 - 4 - 527/7.2=1 HD2 PRO 46 - HB3 LYS 76 lone 3 67 - 4 - 527/7.1=1 HA PHE 70 - HB2 LYS 280 lone 2 80 - 3 - 1514/3.8=2 HA PHE 70 - HB3 LYS 280 lone 2 80 - 3 - 1514/3.8=2 HA THR 68 - HB3 LYS 80 lone 2 63 - 3 - HA THR 68 - HB2 LYS 80 lone 2 63 - 3 - HA PHE 70 - HB2 LYS 80 lone 2 80 - 3 - 1514/4.0=1 HA PHE 70 - HB3 LYS 80 lone 2 80 - 3 - 1514/4.0=1 HA THR 68 - HB2 LYS 280 lone 2 63 - 3 - HA THR 68 - HB3 LYS 280 lone 2 63 - 3 - HA PHE 70 - HB3 LYS 276 lone 2 49 - 3 - HA PHE 70 - HB3 LYS 76 lone 1 49 - 3 - HD2 PRO 46 - HB3 LYS 273 lone 1 58 - 2 - 527/7.6=1 HD2 PRO 46 - HB3 LYS 73 lone 1 58 - 2 - 527/7.7=1 HA LYS 67 - HB3 LYS 77 lone 1 71 - 2 - HB3 SER 63 - HB3 LYS 276 lone 1 67 - 2 - HA LYS 67 - HB3 LYS 273 lone 1 53 - 2 - HD2 PRO 46 - HB3 LYS 77 lone 1 77 - 1 - HA THR 68 - HB3 LYS 276 lone 1 37 - 3 - HB3 SER 63 - HB3 LYS 76 lone 1 67 - 2 - HD2 PRO 46 - HB3 LYS 80 lone 1 99 - 1 - HD2 PRO 46 - HB2 LYS 80 lone 1 99 - 1 - HA LYS 67 - HB3 LYS 73 lone 1 53 - 2 - HD2 PRO 46 - HB2 LYS 280 lone 1 99 - 1 - HD2 PRO 46 - HB3 LYS 280 lone 1 99 - 1 - HD2 PRO 46 - HB3 LYS 277 lone 1 77 - 1 - HA THR 68 - HB3 LYS 76 lone 1 37 - 3 - HA LYS 67 - HB3 LYS 277 lone 1 71 - 1 - HA PHE 70 - HB3 LYS 273 lone 1 41 - 2 - HA PHE 70 - HB3 LYS 73 lone 1 41 - 2 - 627/7.4=1 HD2 PRO 46 - HB2 LYS 273 lone 1 32 - 2 - 527/7.6=1 HD2 PRO 46 - HB2 LYS 73 lone 1 32 - 2 - 527/7.7=1 HA LYS 67 - HB2 LYS 273 lone 1 29 - 2 - HA THR 68 - HB3 LYS 73 lone 1 31 - 2 - HA THR 68 - HB3 LYS 273 lone 1 31 - 2 - HB3 SER 63 - HB2 LYS 80 lone 0 99 - 0 - HB3 SER 63 - HB3 LYS 80 lone 0 99 - 0 - HB3 SER 63 - HB2 LYS 280 lone 0 99 - 0 - HB3 SER 63 - HB3 LYS 280 lone 0 99 - 0 - HA LYS 67 - HB2 LYS 73 lone 1 29 - 2 - HA SER 63 - HB3 LYS 276 lone 0 40 - 1 - HB3 SER 63 - HB3 LYS 77 lone 0 77 - 1 - HB3 SER 63 - HB3 LYS 277 lone 0 77 - 1 - HA SER 63 - HB3 LYS 76 lone 0 40 - 1 - HB3 SER 63 - HB3 LYS 273 lone 0 58 - 1 - HB3 SER 63 - HB3 LYS 73 lone 0 58 - 1 - HA PHE 70 - HB3 LYS 277 lone 0 57 - 1 - HA PHE 70 - HB3 LYS 77 lone 0 57 - 1 - HA THR 68 - HB3 LYS 77 lone 0 43 - 1 - HA PHE 70 - HB2 LYS 73 lone 0 22 - 2 - 627/7.4=1 HA THR 68 - HB3 LYS 277 lone 0 43 - 1 - HA SER 63 - HB2 LYS 80 lone 0 68 - 0 - HA SER 63 - HB3 LYS 80 lone 0 68 - 0 - HA SER 63 - HB2 LYS 280 lone 0 68 - 0 - HA SER 63 - HB3 LYS 280 lone 0 68 - 0 - HA PHE 70 - HB2 LYS 273 lone 0 22 - 1 - HA THR 68 - HB2 LYS 73 lone 0 16 - 2 - HA THR 68 - HB2 LYS 273 lone 0 16 - 2 - HA SER 63 - HB3 LYS 277 lone 0 48 - 0 - HA SER 63 - HB3 LYS 77 lone 0 48 - 0 - HB3 SER 63 - HB2 LYS 273 lone 0 32 - 1 - HB3 SER 63 - HB2 LYS 73 lone 0 32 - 1 - HA SER 63 - HB3 LYS 273 lone 0 34 - 0 - HA SER 63 - HB3 LYS 73 lone 0 34 - 0 - HA SER 63 - HB2 LYS 273 lone 0 18 - 0 - HA SER 63 - HB2 LYS 73 lone 0 18 - 0 - Peak 660 from c13no.peaks (2.06, 2.07, 73.23 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 661 from c13no.peaks (3.64, 2.39, 31.20 ppm; 3.69 A): 0 out of 0 assignments used, low quality = 0.00: Peak 662 from c13no.peaks (2.39, 2.39, 31.20 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 663 from c13no.peaks (1.90, 2.39, 31.18 ppm; 2.55 A): 0 out of 0 assignments used, low quality = 0.00: Peak 665 from c13no.peaks (3.22, 2.10, 31.07 ppm; 4.14 A): 2 out of 10 assignments used, quality = 0.75: * HD3 ARG 71 + HB2 ARG 71 OK 58 58 - 100 - 3.7=100 HD3 ARG 71 + HB2 ARG 271 OK 41 58 - 70 - 452=16, 2.8/2613=13, 2.8/2612=13, 647/4.0=10...(14) HD3 PRO 46 - HB2 ARG 271 poor 10 53 - 18 - 3.6/678=3, ~770=3, 1427/3.0=3, 754/3.0=2...(7) HD3 PRO 46 - HB2 ARG 71 poor 10 53 - 18 - 3.6/678=3, ~770=3, 1427/3.0=3, 754/3.0=2...(7) HD3 ARG 78 - HB2 ARG 71 lone 3 60 - 6 - ~770=2 HD3 ARG 78 - HB2 ARG 271 lone 3 60 - 6 - ~770=2 HD3 ARG 94 - HB2 ARG 271 lone 2 51 - 4 - HD3 ARG 94 - HB2 ARG 71 lone 2 51 - 4 - HB3 CYS 56 - HB2 ARG 271 lone 1 46 - 2 - HB3 CYS 56 - HB2 ARG 71 lone 1 46 - 2 - Peak 667 from c13no.peaks (3.64, 1.91, 31.20 ppm; 3.71 A): 0 out of 0 assignments used, low quality = 0.00: Peak 668 from c13no.peaks (2.38, 1.91, 31.19 ppm; 2.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 669 from c13no.peaks (4.34, 1.82, 31.21 ppm; 3.32 A): 0 out of 0 assignments used, low quality = 0.00: Peak 670 from c13no.peaks (4.30, 1.82, 31.15 ppm; 3.18 A): 0 out of 0 assignments used, low quality = 0.00: Peak 671 from c13no.peaks (3.21, 1.82, 31.12 ppm; 3.33 A): 0 out of 0 assignments used, low quality = 0.00: Peak 672 from c13no.peaks (1.78, 1.81, 31.14 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 673 from c13no.peaks (1.64, 1.82, 31.17 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 674 from c13no.peaks (3.21, 1.59, 31.29 ppm; 5.32 A): 0 out of 0 assignments used, low quality = 0.00: Peak 675 from c13no.peaks (4.21, 3.25, 30.89 ppm; 3.83 A): 2 out of 18 assignments used, quality = 0.89: * HA CYS 56 + HB3 CYS 56 OK 75 75 - 100 - 3.0=100 HA CYS 56 + HB3 CYS 256 OK 55 75 - 74 - 160=20, 161/1.8=15, 3.0/2011=12, 3.0/2015=12...(16) HA ARG 94 - HB3 CYS 256 lone 3 82 - 4 - 2422/4.7=2 HA ARG 94 - HB3 CYS 56 lone 3 82 - 4 - 2422/4.4=2 HA VAL 84 - HB3 CYS 56 lone 2 48 - 3 - HA VAL 84 - HB3 CYS 256 lone 2 48 - 3 - HA GLN 89 - HB3 CYS 56 lone 1 62 - 2 - 2422/4.4=1 HA GLN 89 - HB3 CYS 256 lone 1 62 - 2 - HA3 GLY 47 - HB3 CYS 256 lone 1 68 - 1 - HA3 GLY 47 - HB3 CYS 56 lone 1 68 - 1 - HB3 SER 72 - HB3 CYS 256 lone 1 80 - 1 - HB3 SER 72 - HB3 CYS 56 lone 1 80 - 1 - HB2 SER 72 - HB3 CYS 256 lone 1 69 - 1 - HB2 SER 72 - HB3 CYS 56 lone 1 69 - 1 - HA ALA 92 - HB3 CYS 256 lone 1 77 - 1 - HA ALA 92 - HB3 CYS 56 lone 1 77 - 1 - HA ALA 95 - HB3 CYS 256 lone 0 68 - 1 - HA ALA 95 - HB3 CYS 56 lone 0 68 - 1 - Peak 676 from c13no.peaks (4.11, 2.98, 30.85 ppm; 4.30 A): 2 out of 18 assignments used, quality = 0.98: * HA HIS 75 + HB2 HIS 75 OK 92 92 - 100 - 3.0=100 HA HIS 75 + HB2 HIS 275 OK 68 92 - 73 - 3.6/2028=13, 184=11, 2571/1.8=9, 2025/4.7=9...(25) HA ARG 78 - HB2 HIS 275 OK 23 78 - 30 - 3.0/2026=5, 5.4/203=4, 5.7/835=3, 6.4/2262=3...(12) HA ARG 78 - HB2 HIS 75 OK 21 78 - 28 - 3.0/2026=4, 5.4/203=3, 5.7/835=3, 6.4/2262=3...(11) HA ASP 62 - HB2 HIS 275 poor 9 84 - 11 - 3.6/2674=4, 520/3.9=1 HA ASP 62 - HB2 HIS 75 poor 9 84 - 11 - 3.6/2674=4 HB THR 64 - HB2 HIS 275 lone 5 61 - 8 - 3.0/2631=2, 7.4/2674=2, ~1880=1 HB THR 64 - HB2 HIS 75 lone 5 61 - 8 - 3.0/2631=2, 7.4/2674=2 HA2 GLY 47 - HB2 HIS 275 lone 5 63 - 7 - 520/3.9=2, ~703=1 HA2 GLY 47 - HB2 HIS 75 lone 4 63 - 7 - 520/4.0=2, ~703=1 HB THR 68 - HB2 HIS 275 lone 4 61 - 7 - 3.0/2619=1, 6.6/2619=1 HB THR 68 - HB2 HIS 75 lone 4 61 - 7 - 3.0/2619=1, 6.6/2619=1 HA LYS 80 - HB2 HIS 275 lone 4 70 - 6 - HA LYS 80 - HB2 HIS 75 lone 4 70 - 6 - HA LEU 54 - HB2 HIS 275 lone 1 58 - 2 - HA LEU 54 - HB2 HIS 75 lone 1 58 - 2 - HA ALA 55 - HB2 HIS 275 lone 1 51 - 1 - HA ALA 55 - HB2 HIS 75 lone 1 51 - 1 - Peak 677 from c13no.peaks (4.21, 2.66, 30.86 ppm; 3.95 A): 2 out of 16 assignments used, quality = 0.74: * HA CYS 56 + HB2 CYS 56 OK 55 55 - 100 - 3.0=100 HA CYS 56 + HB2 CYS 256 OK 42 55 - 77 - 161=19, 160/1.8=16, 3.0/2015=12, 3.0/447=12...(17) HA ARG 94 - HB2 CYS 56 lone 2 52 - 4 - 2422/4.4=2 HA ARG 94 - HB2 CYS 256 lone 2 52 - 4 - 2422/4.7=2 HA3 GLY 47 - HB2 CYS 256 lone 1 50 - 2 - HA3 GLY 47 - HB2 CYS 56 lone 1 50 - 2 - HA GLN 89 - HB2 CYS 56 lone 1 33 - 2 - 2422/4.4=1 HA GLN 89 - HB2 CYS 256 lone 1 33 - 2 - HB3 SER 72 - HB2 CYS 256 lone 0 49 - 1 - HB3 SER 72 - HB2 CYS 56 lone 0 49 - 1 - HA ALA 92 - HB2 CYS 256 lone 0 55 - 1 - HA ALA 92 - HB2 CYS 56 lone 0 55 - 1 - HB2 SER 72 - HB2 CYS 256 lone 0 39 - 1 - HB2 SER 72 - HB2 CYS 56 lone 0 39 - 1 - HA ALA 95 - HB2 CYS 256 lone 0 38 - 1 - HA ALA 95 - HB2 CYS 56 lone 0 38 - 1 - Peak 678 from c13no.peaks (4.38, 2.07, 30.96 ppm; 3.87 A): 0 out of 10 assignments used, low quality = 0.00: HA PRO 46 - HB2 ARG 271 lone 6 70 - 9 - 38/3.0=7 HA PRO 46 - HB2 ARG 71 lone 6 70 - 9 - 38/3.0=7 HA ASP 74 - HB2 ARG 71 lone 1 70 - 2 - HA ASP 74 - HB2 ARG 271 lone 1 70 - 1 - HA GLU 90 - HB2 ARG 71 lone 1 75 - 1 - HA GLU 90 - HB2 ARG 271 lone 1 75 - 1 - HA SER 83 - HB2 ARG 71 lone 0 55 - 1 - HA SER 83 - HB2 ARG 271 lone 0 55 - 1 - HA PRO 86 - HB2 ARG 71 lone 0 59 - 1 - HA PRO 86 - HB2 ARG 271 lone 0 59 - 1 - Peak 679 from c13no.peaks (4.28, 2.01, 30.73 ppm; 3.57 A): 6 out of 12 assignments used, quality = 0.94: HA GLU 40 + HB3 GLU 40 OK 83 83 - 100 - 3.0=100 HA GLU 40 + HB3 GLU 240 OK 28 83 - 35 - 289/3.0=6, 3.0/277=5, 3.6/934=4, ~2350=3...(14) HA ALA 39 + HB3 GLU 40 OK 27 61 - 45 - 5.7=24, 2315/4.0=9, ~280=4, 6.9/934=3...(8) HA PRO 43 + HB3 GLU 40 OK 12 86 - 14 - 931/4.6=2, 1612/6.2=2, 119/6.6=2, ~277=2...(8) HA PRO 43 + HB3 GLU 240 OK 11 86 - 13 - 931/4.7=2, 119/6.7=2, ~277=1, 127/8.5=1...(8) HA ALA 39 + HB3 GLU 240 OK 11 61 - 18 - 3.6/277=4, 2315/4.0=3, ~280=2, 1532/3.0=1...(9) HA LEU 82 - HB3 GLU 240 lone 8 88 - 9 - ~288=4, ~1677=2 HA LEU 82 - HB3 GLU 40 lone 7 88 - 8 - ~288=3, ~1677=2 HA VAL 102 - HB3 GLU 240 lone 5 92 - 6 - HA VAL 102 - HB3 GLU 40 lone 5 92 - 6 - HA ALA 96 - HB3 GLU 240 lone 3 54 - 5 - 370/6.0=2 HA ALA 96 - HB3 GLU 40 lone 3 54 - 5 - 370/5.8=2 Peak 682 from c13no.peaks (1.85, 1.85, 30.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.77: HB3 ARG 71 + HB3 ARG 71 OK 77 77 - 100 Reference assignment not found: HB3 ARG 94 - HB3 ARG 94 Peak 683 from c13no.peaks (4.21, 2.05, 30.21 ppm; 3.37 A): 7 out of 54 assignments used, quality = 0.83: HA ALA 92 + HB3 GLU 93 OK 38 88 - 44 - 5.8=19, 3.6/295=12, 172/4.1=5, 573/3.0=5...(8) HA ARG 94 + HB3 GLU 93 OK 38 91 - 42 - 6.1=17, 3.0/173=12, ~180=6, 573/3.0=5...(8) HA ALA 92 + HB3 GLU 91 OK 28 75 - 37 - 6.1=17, 2.9/51=9, ~50=4, 3.6/295=4...(7) HA ALA 95 + HB3 GLU 93 OK 12 76 - 16 - 8.7=6, 5.9/173=5, 8.6/238=2, 5.4/2504=2...(6) HA GLN 89 + HB3 GLU 90 OK 12 38 - 31 - 5.8=19, 2340/4.0=8, 2421/4.5=3 HA ARG 94 + HB3 GLU 91 OK 10 78 - 14 - 3.0/173=3, ~174=2, 2504=2, 2421/3.8=1...(7) HA ALA 92 + HB3 GLU 90 OK 10 51 - 20 - 203/4.0=8, 8.7=6, 2.9/51=4, 3.6/295=1 HA ARG 94 - HB3 GLU 293 lone 9 91 - 10 - 3.0/173=3, ~180=2, 573/3.0=1, 2504=1 HA GLN 89 - HB3 GLU 91 poor 9 57 - 15 - 8.8=6, 2421/3.8=3, 3.6/202=2, 8.7/238=2 HA ALA 92 - HB3 GLU 293 lone 8 88 - 9 - 3.6/295=3, 573/3.0=2, 172/4.6=1 HA ARG 94 - HB3 GLU 291 lone 5 78 - 6 - 3.0/173=1 HA ARG 94 - HB3 GLU 90 lone 4 54 - 7 - 203/4.0=3, 2421/4.5=1 HA ALA 92 - HB3 GLU 291 lone 3 75 - 4 - HA GLN 89 - HB3 GLU 93 lone 3 70 - 4 - 573/3.0=1 HA VAL 84 - HB3 GLU 293 lone 3 53 - 5 - 5.4/1534=2, ~112=1 HA ALA 92 - HB3 GLU 290 lone 3 51 - 5 - 203/4.0=3 HA VAL 84 - HB3 GLU 93 lone 3 53 - 5 - 5.4/1534=2 HA ARG 94 - HB3 GLU 290 lone 2 54 - 4 - 203/4.0=2 HA GLN 89 - HB3 GLU 290 lone 2 38 - 6 - 2340/4.0=1 HA ALA 95 - HB3 GLU 293 lone 2 76 - 3 - 5.9/173=1 HA ALA 95 - HB3 GLU 91 lone 2 63 - 3 - 5.9/173=1 HA GLN 89 - HB3 GLU 293 lone 2 70 - 3 - 573/3.0=1 HA GLN 89 - HB3 GLU 291 lone 2 57 - 3 - HA3 GLY 47 - HB3 GLU 293 lone 1 79 - 2 - HA VAL 84 - HB3 GLU 291 lone 1 43 - 3 - 5.4/1534=1 HA VAL 84 - HB3 GLU 91 lone 1 43 - 3 - 5.4/1534=1 HA ALA 95 - HB3 GLU 291 lone 1 63 - 2 - HA3 GLY 47 - HB3 GLU 291 lone 1 66 - 2 - HA3 GLY 47 - HB3 GLU 290 lone 1 45 - 2 - 203/4.0=1 HA3 GLY 47 - HB3 GLU 91 lone 1 66 - 1 - HA3 GLY 47 - HB3 GLU 90 lone 1 45 - 2 - HA3 GLY 47 - HB3 GLU 93 lone 1 79 - 1 - HA CYS 56 - HB3 GLU 93 lone 1 87 - 1 - HB3 SER 72 - HB3 GLU 93 lone 1 89 - 1 - HA CYS 56 - HB3 GLU 293 lone 1 87 - 1 - HB3 SER 72 - HB3 GLU 293 lone 1 89 - 1 - HA ALA 95 - HB3 GLU 90 lone 1 42 - 2 - HB2 SER 72 - HB3 GLU 93 lone 1 78 - 1 - HB2 SER 72 - HB3 GLU 293 lone 1 78 - 1 - HB3 SER 72 - HB3 GLU 290 lone 1 52 - 1 - HA ALA 95 - HB3 GLU 290 lone 1 42 - 1 - HB3 SER 72 - HB3 GLU 90 lone 0 52 - 1 - HB3 SER 72 - HB3 GLU 291 lone 0 76 - 0 - HB3 SER 72 - HB3 GLU 91 lone 0 76 - 0 - HA VAL 84 - HB3 GLU 290 lone 0 28 - 1 - HA VAL 84 - HB3 GLU 90 lone 0 28 - 1 - HB2 SER 72 - HB3 GLU 290 lone 0 43 - 1 - HB2 SER 72 - HB3 GLU 90 lone 0 43 - 1 - HA CYS 56 - HB3 GLU 291 lone 0 73 - 0 - HA CYS 56 - HB3 GLU 91 lone 0 73 - 0 - HA CYS 56 - HB3 GLU 290 lone 0 50 - 1 - HA CYS 56 - HB3 GLU 90 lone 0 50 - 1 - HB2 SER 72 - HB3 GLU 91 lone 0 65 - 0 - HB2 SER 72 - HB3 GLU 291 lone 0 65 - 0 - Peak 684 from c13no.peaks (1.72, 1.86, 30.62 ppm; 2.40 A): 3 out of 42 assignments used, quality = 0.74: * HG3 ARG 94 + HB3 ARG 94 OK 60 100 - 60 - 2.9=56, 1936/3.9=5, 5.1/57=3, 3.0/455=2 HG2 ARG 71 + HB3 ARG 71 OK 26 43 - 62 - 3.0=52, 1601/3.0=4, ~1600=4, ~452=3...(8) HG2 ARG 71 + HB3 ARG 271 OK 11 43 - 26 - 2613/1.8=5, ~2612=3, 1601/3.0=3, 1602/4.0=3...(11) HD3 LYS 77 - HB3 HIS 275 lone 2 65 - 3 - ~2262=1 HD3 LYS 76 - HB3 HIS 275 lone 2 32 - 7 - ~2574=1, ~1446=1 HD3 LYS 76 - HB3 HIS 75 lone 2 32 - 7 - ~2574=1, ~1446=1, 8.7/519=1 HG3 ARG 94 - HB3 ARG 294 lone 2 100 - 2 - 1936/4.0=1 HD3 LYS 80 - HB3 ARG 94 lone 2 96 - 2 - HD3 LYS 80 - HB3 ARG 294 lone 2 96 - 2 - HD3 LYS 77 - HB3 HIS 75 lone 2 65 - 3 - ~2262=1 HD3 LYS 80 - HB3 ARG 71 lone 2 73 - 2 - HD3 LYS 80 - HB3 ARG 271 lone 1 73 - 2 - HD3 LYS 67 - HB3 ARG 271 lone 1 57 - 2 - HD3 LYS 67 - HB3 ARG 71 lone 1 57 - 2 - HD3 LYS 67 - HB3 ARG 94 lone 1 79 - 1 - HG LEU 54 - HB3 ARG 271 lone 1 51 - 1 - HD3 LYS 67 - HB3 ARG 294 lone 1 79 - 1 - HG3 ARG 94 - HB3 ARG 271 lone 1 79 - 1 - HG3 ARG 94 - HB3 ARG 71 lone 1 79 - 1 - HG LEU 54 - HB3 ARG 71 lone 1 51 - 1 - HD3 LYS 67 - HB3 HIS 275 lone 1 45 - 1 - HD3 LYS 67 - HB3 HIS 75 lone 1 45 - 1 - HD3 LYS 80 - HB3 HIS 275 lone 1 59 - 1 - HG LEU 54 - HB3 ARG 294 lone 1 72 - 1 - HG2 ARG 71 - HB3 HIS 275 lone 1 33 - 2 - HD3 LYS 76 - HB3 ARG 271 lone 1 40 - 1 - HD3 LYS 76 - HB3 ARG 71 lone 1 40 - 1 - HG LEU 54 - HB3 ARG 94 lone 1 72 - 1 - HG2 ARG 71 - HB3 HIS 75 lone 1 33 - 2 - HD3 LYS 80 - HB3 HIS 75 lone 1 59 - 1 - HD3 LYS 76 - HB3 ARG 294 lone 0 59 - 1 - HD3 LYS 76 - HB3 ARG 94 lone 0 59 - 1 - HD3 LYS 77 - HB3 ARG 71 lone 0 79 - 0 - HD3 LYS 77 - HB3 ARG 271 lone 0 79 - 0 - HD3 LYS 77 - HB3 ARG 94 lone 0 100 - 0 - HG2 ARG 71 - HB3 ARG 294 lone 0 62 - 1 - HG2 ARG 71 - HB3 ARG 94 lone 0 62 - 1 - HD3 LYS 77 - HB3 ARG 294 lone 0 100 - 0 - HG3 ARG 94 - HB3 HIS 275 lone 0 65 - 0 - HG3 ARG 94 - HB3 HIS 75 lone 0 65 - 0 - HG LEU 54 - HB3 HIS 275 lone 0 40 - 1 - HG LEU 54 - HB3 HIS 75 lone 0 40 - 1 - Peak 687 from c13no.peaks (3.15, 3.15, 30.12 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 697 from c13no.peaks (3.09, 3.09, 30.30 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 698 from c13no.peaks (3.04, 3.07, 30.35 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 699 from c13no.peaks (4.34, 2.04, 30.19 ppm; 4.21 A): 0 out of 12 assignments used, low quality = 0.00: HA ASN 65 - HB3 GLU 293 lone 5 71 - 8 - 475/8.4=4, 273/3.0=2, 970/7.8=2 HA ASN 65 - HB3 GLU 291 lone 3 82 - 4 - 970/4.1=2 HA ALA 96 - HB3 GLU 93 lone 2 38 - 7 - 970/7.8=3, 5.4/683=1 HA ASN 65 - HB3 GLU 91 lone 2 82 - 2 - HA ASN 65 - HB3 GLU 93 lone 1 71 - 2 - HA ALA 96 - HB3 GLU 91 lone 1 45 - 3 - 970/4.6=1 HA ALA 96 - HB3 GLU 291 lone 1 45 - 2 - HA ALA 96 - HB3 GLU 293 lone 1 38 - 2 - HA ASN 65 - HB3 GLU 290 lone 1 64 - 1 - HA ASN 65 - HB3 GLU 90 lone 1 64 - 1 - HA ALA 96 - HB3 GLU 90 lone 0 33 - 1 - HA ALA 96 - HB3 GLU 290 lone 0 33 - 1 - Peak 700 from c13no.peaks (2.05, 2.04, 30.13 ppm; diagonal): 3 out of 3 assignments used, quality = 0.90: HB3 GLU 93 + HB3 GLU 93 OK 64 64 - 100 * HB3 GLU 91 + HB3 GLU 91 OK 60 60 - 100 HB3 GLU 90 + HB3 GLU 90 OK 30 30 - 100 Peak 701 from c13no.peaks (4.29, 2.01, 30.29 ppm; 3.58 A): 0 out of 24 assignments used, low quality = 0.00: HA ALA 39 - HB3 GLU 90 lone 2 75 - 2 - HA ALA 39 - HB3 GLU 290 lone 1 75 - 2 - HA GLU 40 - HB3 GLU 290 lone 1 91 - 2 - HA GLU 40 - HB3 GLU 90 lone 1 91 - 2 - HA GLU 40 - HB3 GLU 291 lone 1 78 - 1 - HA GLU 40 - HB3 GLU 91 lone 1 78 - 1 - HA LEU 82 - HB3 GLU 291 lone 1 81 - 1 - HA LEU 82 - HB3 GLU 91 lone 1 81 - 1 - HA ALA 39 - HB3 GLU 291 lone 1 63 - 1 - HA ALA 39 - HB3 GLU 91 lone 1 63 - 1 - HA ALA 96 - HB3 GLU 91 lone 1 57 - 1 - HA LEU 82 - HB3 GLU 90 lone 1 93 - 1 - HA LEU 82 - HB3 GLU 290 lone 1 93 - 1 - HA ALA 96 - HB3 GLU 291 lone 1 57 - 1 - HA PRO 43 - HB3 GLU 290 lone 1 77 - 1 - HA PRO 43 - HB3 GLU 90 lone 1 77 - 1 - HA VAL 102 - HB3 GLU 90 lone 0 94 - 0 - HA VAL 102 - HB3 GLU 290 lone 0 94 - 0 - HA PRO 43 - HB3 GLU 291 lone 0 65 - 1 - HA PRO 43 - HB3 GLU 91 lone 0 65 - 1 - HA VAL 102 - HB3 GLU 91 lone 0 82 - 1 - HA VAL 102 - HB3 GLU 291 lone 0 82 - 1 - HA ALA 96 - HB3 GLU 90 lone 0 69 - 0 - HA ALA 96 - HB3 GLU 290 lone 0 69 - 0 - Peak 705 from c13no.peaks (4.17, 2.04, 29.97 ppm; 2.81 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA GLU 93 - HB3 GLU 93 Peak 706 from c13no.peaks (4.26, 4.27, 70.98 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 707 from c13no.peaks (4.19, 4.27, 70.97 ppm; 3.37 A): 0 out of 0 assignments used, low quality = 0.00: Peak 708 from c13no.peaks (1.19, 4.27, 70.98 ppm; 4.32 A): 0 out of 0 assignments used, low quality = 0.00: Peak 710 from c13no.peaks (2.43, 2.13, 29.54 ppm; 3.05 A): 0 out of 0 assignments used, low quality = 0.00: Peak 711 from c13no.peaks (2.02, 2.02, 29.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HB2 GLU 85 + HB2 GLU 85 OK 93 93 - 100 Reference assignment not found: HB3 ARG 78 - HB3 ARG 78 Peak 713 from c13no.peaks (3.06, 1.77, 29.57 ppm; 3.55 A): 1 out of 8 assignments used, quality = 0.97: * HE3 LYS 73 + HD3 LYS 73 OK 97 97 - 100 - 3.0=100 HE3 LYS 73 - HD3 LYS 273 OK 15 97 - 16 - 3.6/839=5, 838/3.0=4, 5.9/2699=3, 5.1/1436=2 HB3 PHE 41 - HD3 LYS 73 lone 1 99 - 1 - HB3 PHE 41 - HD3 LYS 273 lone 1 99 - 1 - HB2 TYR 101 - HD3 LYS 273 lone 1 98 - 1 - HB3 TYR 87 - HD3 LYS 273 lone 1 95 - 1 - HB3 TYR 87 - HD3 LYS 73 lone 1 95 - 1 - HB2 TYR 101 - HD3 LYS 73 lone 1 98 - 1 - Peak 714 from c13no.peaks (3.78, 1.70, 29.69 ppm; 3.83 A): 5 out of 36 assignments used, quality = 0.76: * HA LYS 67 + HD3 LYS 67 OK 47 65 - 73 - 5.2=40, 1235/2.9=13, 162/2.9=12, 3.0/1980=7...(13) HA LYS 67 + HD3 LYS 267 OK 35 65 - 53 - 1235/3.0=9, 162/3.0=8, 1234=8, 3.0/1980=6...(16) HA THR 68 + HD3 LYS 67 OK 14 39 - 37 - 7.5=13, 4.8/1234=5, ~857=5, 5.8/1980=4...(9) HA THR 68 + HD3 LYS 267 OK 10 39 - 27 - 1885=4, ~857=3, 4.8/1234=3, 5.8/1980=3...(11) HA LYS 67 + HD3 LYS 276 OK 10 90 - 11 - 1235/1.8=2, 1234=2, 3.0/1980=2, 1234/2.9=1 HA LYS 67 - HD3 LYS 76 poor 10 90 - 10 - 1235/1.8=2, 1234=2, 3.0/1980=1, 1234/3.0=1 HA SER 63 - HD3 LYS 267 poor 6 43 - 15 - 1977/5.9=3, 826/3.0=1, 830/3.0=1, 2383/8.6=1...(6) HA SER 63 - HD3 LYS 67 poor 6 43 - 14 - 1977/6.1=3, 826/2.9=1, 2383/8.6=1, 2708/8.6=1...(6) HA PHE 70 - HD3 LYS 67 poor 5 52 - 10 - 8.1/1885=1, 830/2.9=1, 1414/3.5=1, 3.6/642=1 HA PHE 70 - HD3 LYS 267 lone 5 52 - 10 - 830/3.0=1, 826/3.0=1, 3.6/642=1, 1414/3.9=1 HD2 PRO 46 - HD3 LYS 76 lone 5 96 - 5 - 527/8.7=1 HD2 PRO 46 - HD3 LYS 276 lone 4 96 - 5 - 527/9.0=1 HB3 SER 63 - HD3 LYS 67 lone 4 71 - 6 - HB3 SER 63 - HD3 LYS 267 lone 4 71 - 6 - HD2 PRO 46 - HD3 LYS 67 lone 4 71 - 5 - HD2 PRO 46 - HD3 LYS 267 lone 4 71 - 5 - HA THR 68 - HD3 LYS 276 lone 3 59 - 5 - HA THR 68 - HD3 LYS 76 lone 3 59 - 5 - HA PHE 70 - HD3 LYS 276 lone 3 76 - 4 - HA PHE 70 - HD3 LYS 76 lone 2 76 - 3 - HB3 SER 63 - HD3 LYS 276 lone 2 96 - 2 - HB3 SER 63 - HD3 LYS 76 lone 2 96 - 2 - HD2 PRO 46 - HD3 LYS 277 lone 1 80 - 2 - HD2 PRO 46 - HD3 LYS 77 lone 1 80 - 2 - HA LYS 67 - HD3 LYS 77 lone 1 74 - 1 - HA SER 63 - HD3 LYS 276 lone 1 64 - 2 - HA LYS 67 - HD3 LYS 277 lone 1 74 - 1 - HA SER 63 - HD3 LYS 76 lone 1 64 - 1 - HB3 SER 63 - HD3 LYS 77 lone 1 80 - 1 - HB3 SER 63 - HD3 LYS 277 lone 1 80 - 1 - HA PHE 70 - HD3 LYS 77 lone 0 60 - 1 - HA THR 68 - HD3 LYS 77 lone 0 45 - 1 - HA THR 68 - HD3 LYS 277 lone 0 45 - 1 - HA PHE 70 - HD3 LYS 277 lone 0 60 - 1 - HA SER 63 - HD3 LYS 277 lone 0 50 - 1 - HA SER 63 - HD3 LYS 77 lone 0 50 - 1 - Peak 722 from c13no.peaks (2.12, 2.11, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: * HB3 GLN 89 + HB3 GLN 89 OK 65 65 - 100 Peak 724 from c13no.peaks (2.12, 1.97, 29.38 ppm; 2.67 A): 0 out of 4 assignments used, low quality = 0.00: HG3 PRO 46 - HB3 ARG 278 lone 2 39 - 5 - 2.3/1333=2 HG3 PRO 46 - HB3 ARG 78 lone 2 39 - 4 - 2.3/1333=2 HB3 GLN 89 - HB3 ARG 278 lone 0 57 - 0 - HB3 GLN 89 - HB3 ARG 78 lone 0 57 - 0 - Peak 727 from c13no.peaks (4.30, 1.71, 29.32 ppm; 3.92 A): 0 out of 30 assignments used, low quality = 0.14: HA LEU 82 - HD3 LYS 80 OK 14 96 - 14 - 867/3.0=3, 867/3.0=3, 8.1/218=2, 8.5/2338=2...(6) HA LEU 82 - HD3 LYS 280 lone 9 96 - 10 - 867/3.0=3, 867/3.0=3, ~871=1, 8.5/2338=1 HA ALA 96 - HD3 LYS 67 lone 8 83 - 9 - 3.0/130=3, 576/6.1=2, 853/6.2=1 HA ALA 96 - HD3 LYS 267 lone 7 83 - 8 - 3.0/130=3, 576/5.9=2, 853/6.2=1 HA GLU 40 - HD3 LYS 80 lone 6 99 - 7 - 279/3.0=2, 279/3.0=2, 279/1.8=2 HA GLU 40 - HD3 LYS 280 lone 6 99 - 7 - 279/3.0=2, 279/3.0=2, 279/1.8=2 HA ALA 96 - HD3 LYS 280 lone 4 99 - 4 - 3.0/130=2 HA ALA 96 - HD3 LYS 80 lone 4 99 - 4 - 3.0/130=2 HA ALA 39 - HD3 LYS 67 lone 3 85 - 3 - 576/6.1=1 HA GLU 40 - HD3 LYS 277 lone 3 68 - 4 - 1931/3.0=3 HA GLU 40 - HD3 LYS 67 lone 3 83 - 3 - 576/6.1=1 HA GLU 40 - HD3 LYS 77 lone 3 68 - 4 - 1931/3.0=3 HA ALA 39 - HD3 LYS 267 lone 2 85 - 3 - 576/5.9=1 HA GLU 40 - HD3 LYS 267 lone 2 83 - 3 - 576/5.9=1 HA ALA 39 - HD3 LYS 80 lone 2 99 - 2 - HA VAL 102 - HD3 LYS 80 lone 2 91 - 2 - HA ALA 96 - HD3 LYS 277 lone 2 68 - 3 - 370/3.0=2 HA ALA 39 - HD3 LYS 280 lone 2 99 - 2 - HA ALA 96 - HD3 LYS 77 lone 2 68 - 3 - 370/3.0=2 HA LEU 82 - HD3 LYS 267 lone 2 79 - 2 - HA LEU 82 - HD3 LYS 67 lone 2 79 - 2 - HA VAL 102 - HD3 LYS 280 lone 2 91 - 2 - HA ALA 39 - HD3 LYS 277 lone 2 70 - 3 - 1931/3.0=2 HA ALA 39 - HD3 LYS 77 lone 2 70 - 2 - 1931/3.0=1 HA VAL 102 - HD3 LYS 277 lone 1 60 - 2 - 1931/3.0=1 HA LEU 82 - HD3 LYS 277 lone 1 65 - 2 - HA VAL 102 - HD3 LYS 77 lone 1 60 - 2 - 1931/3.0=1 HA LEU 82 - HD3 LYS 77 lone 1 65 - 2 - HA VAL 102 - HD3 LYS 267 lone 1 73 - 1 - HA VAL 102 - HD3 LYS 67 lone 1 73 - 1 - Peak 729 from c13no.peaks (4.13, 1.71, 29.28 ppm; 3.82 A): 7 out of 60 assignments used, quality = 0.92: * HA LYS 80 + HD3 LYS 80 OK 69 99 - 70 - 4.9=46, 3.0/2338=7, ~543=7, 216/3.0=7...(15) HA LYS 80 + HD3 LYS 280 OK 39 99 - 40 - 218=8, 3.0/2338=5, ~543=4, 216/3.0=4...(13) HA GLN 81 + HD3 LYS 80 OK 26 94 - 28 - 8.1=10, 5.3/218=5, 6.5/2338=3, ~515=3...(10) HB THR 68 + HD3 LYS 67 OK 19 81 - 24 - 9.0=8, 3.0/1885=5, 849/6.2=4, 6.6/1234=2...(8) HA ARG 78 + HD3 LYS 77 OK 14 54 - 25 - 7.9=11, 5.4/2691=5, 1458/3.0=3, ~773=3...(6) HA GLN 81 + HD3 LYS 280 OK 13 94 - 14 - 5.3/218=3, 6.5/2338=2, 5.4/727=1, 2427/6.2=1 HB THR 68 + HD3 LYS 267 OK 10 81 - 13 - 3.0/1885=4, 849/6.2=2, 6.6/1234=2 HA ARG 78 - HD3 LYS 80 lone 8 98 - 8 - 6.8/2338=3, 8.2/218=2 HA ARG 78 - HD3 LYS 280 lone 7 98 - 8 - 6.8/2338=2, 541/6.2=1 HA ARG 78 - HD3 LYS 277 poor 6 54 - 12 - 5.4/2691=3, 2190/5.9=2, 1458/3.0=2, ~773=2 HA LYS 80 - HD3 LYS 67 lone 6 80 - 7 - 218=2 HA LYS 80 - HD3 LYS 267 lone 6 80 - 7 - 218=2 HA LEU 54 - HD3 LYS 80 lone 4 100 - 4 - ~870=1 HA LEU 54 - HD3 LYS 280 lone 4 100 - 4 - HB THR 68 - HD3 LYS 80 lone 4 100 - 4 - HA HIS 75 - HD3 LYS 277 poor 4 37 - 10 - ~2262=3, 2416/5.9=1, 2025/8.7=1 HB THR 68 - HD3 LYS 280 lone 4 100 - 3 - HB THR 64 - HD3 LYS 67 lone 3 81 - 4 - ~1881=1 HA HIS 75 - HD3 LYS 77 lone 3 37 - 9 - ~2262=2, 8.6/2691=2, 2416/6.2=1 HA LYS 80 - HD3 LYS 277 lone 3 57 - 6 - ~544=1 HB THR 64 - HD3 LYS 267 lone 3 81 - 4 - ~1881=1 HB THR 64 - HD3 LYS 80 lone 3 100 - 3 - HA HIS 75 - HD3 LYS 80 lone 3 75 - 4 - HA HIS 75 - HD3 LYS 280 lone 3 75 - 4 - HA HIS 75 - HD3 LYS 67 lone 3 55 - 6 - HA HIS 75 - HD3 LYS 267 lone 3 55 - 6 - HA LYS 80 - HD3 LYS 77 lone 3 57 - 5 - ~544=1 HB THR 64 - HD3 LYS 280 lone 3 100 - 3 - HA GLN 81 - HD3 LYS 267 lone 3 72 - 3 - HA GLN 81 - HD3 LYS 67 lone 3 72 - 3 - HA LEU 54 - HD3 LYS 67 lone 2 81 - 3 - HA LEU 54 - HD3 LYS 267 lone 2 81 - 3 - HA GLU 91 - HD3 LYS 280 lone 2 98 - 2 - HA GLU 91 - HD3 LYS 80 lone 2 98 - 2 - HA ALA 55 - HD3 LYS 80 lone 2 100 - 2 - HA ALA 55 - HD3 LYS 280 lone 2 100 - 2 - HA ARG 78 - HD3 LYS 267 lone 2 77 - 2 - HA ARG 78 - HD3 LYS 67 lone 2 77 - 2 - HA LEU 54 - HD3 LYS 277 lone 2 58 - 3 - HA LEU 54 - HD3 LYS 77 lone 2 58 - 3 - HA GLN 81 - HD3 LYS 277 lone 1 50 - 3 - HA GLN 81 - HD3 LYS 77 lone 1 50 - 2 - HA ALA 55 - HD3 LYS 277 lone 1 57 - 2 - HA ALA 55 - HD3 LYS 77 lone 1 57 - 2 - HA ALA 55 - HD3 LYS 67 lone 1 81 - 1 - HA ALA 55 - HD3 LYS 267 lone 1 81 - 1 - HA LEU 50 - HD3 LYS 67 lone 1 59 - 2 - HA LEU 50 - HD3 LYS 267 lone 1 59 - 2 - HA LEU 50 - HD3 LYS 280 lone 1 80 - 1 - HA GLU 91 - HD3 LYS 267 lone 1 78 - 1 - HA GLU 91 - HD3 LYS 67 lone 1 78 - 1 - HA LEU 50 - HD3 LYS 80 lone 1 80 - 1 - HA GLU 91 - HD3 LYS 277 lone 1 55 - 1 - HA GLU 91 - HD3 LYS 77 lone 1 55 - 1 - HB THR 68 - HD3 LYS 277 lone 1 58 - 1 - HB THR 68 - HD3 LYS 77 lone 1 58 - 1 - HB THR 64 - HD3 LYS 277 lone 0 58 - 1 - HB THR 64 - HD3 LYS 77 lone 0 58 - 1 - HA LEU 50 - HD3 LYS 277 lone 0 40 - 1 - HA LEU 50 - HD3 LYS 77 lone 0 40 - 1 - Peak 730 from c13no.peaks (2.99, 1.71, 29.40 ppm; 2.99 A): 2 out of 48 assignments used, quality = 1.00: * HE3 LYS 80 + HD3 LYS 80 OK 97 97 - 100 - 3.0=100 HE3 LYS 67 + HD3 LYS 67 OK 87 87 - 100 - 3.0=100 HE3 LYS 80 - HD3 LYS 280 lone 7 97 - 7 - 216/5.1=1, 6.0/218=1 HB2 HIS 75 - HD3 LYS 277 lone 6 65 - 9 - 2262/3.0=2, 203/5.3=2, 835/6.2=1 HB2 HIS 75 - HD3 LYS 77 lone 5 65 - 8 - 2262/3.0=2, 203/5.3=1 HE3 LYS 67 - HD3 LYS 267 lone 4 87 - 5 - 824/3.0=2 HE3 LYS 76 - HD3 LYS 277 lone 3 63 - 4 - 2262/3.0=1, 203/5.3=1, 2261/6.2=1 HB2 HIS 75 - HD3 LYS 267 lone 3 69 - 4 - HB2 HIS 75 - HD3 LYS 67 lone 2 69 - 4 - HE3 LYS 76 - HD3 LYS 77 lone 2 63 - 4 - 203/5.3=1, 2262/3.0=1 HD3 ARG 52 - HD3 LYS 277 lone 2 79 - 2 - HB2 HIS 75 - HD3 LYS 280 lone 2 76 - 2 - HB2 HIS 75 - HD3 LYS 80 lone 2 76 - 2 - HD3 ARG 52 - HD3 LYS 77 lone 2 79 - 2 - HE3 LYS 80 - HD3 LYS 67 lone 2 92 - 2 - HE3 LYS 80 - HD3 LYS 267 lone 2 92 - 2 - HE3 LYS 67 - HD3 LYS 80 lone 1 93 - 1 - HE3 LYS 67 - HD3 LYS 280 lone 1 93 - 1 - HE3 LYS 80 - HD3 LYS 277 lone 1 87 - 1 - HD2 ARG 52 - HD3 LYS 277 lone 1 63 - 2 - HE3 LYS 80 - HD3 LYS 77 lone 1 87 - 1 - HD2 ARG 94 - HD3 LYS 67 lone 1 67 - 2 - HD2 ARG 52 - HD3 LYS 77 lone 1 63 - 2 - HG SER 63 - HD3 LYS 267 lone 1 69 - 2 - HG SER 63 - HD3 LYS 67 lone 1 69 - 2 - HD2 ARG 94 - HD3 LYS 267 lone 1 67 - 1 - HD2 ARG 94 - HD3 LYS 280 lone 1 73 - 1 - HD2 ARG 94 - HD3 LYS 80 lone 1 73 - 1 - HD3 ARG 52 - HD3 LYS 280 lone 1 90 - 1 - HD3 ARG 52 - HD3 LYS 80 lone 1 90 - 1 - HE3 LYS 76 - HD3 LYS 267 lone 1 67 - 1 - HE3 LYS 76 - HD3 LYS 280 lone 1 73 - 1 - HE3 LYS 76 - HD3 LYS 80 lone 1 73 - 1 - HE3 LYS 76 - HD3 LYS 67 lone 1 67 - 1 - HE3 LYS 67 - HD3 LYS 277 lone 1 83 - 1 - HE3 LYS 67 - HD3 LYS 77 lone 1 83 - 1 - HD2 ARG 52 - HD3 LYS 280 lone 1 73 - 1 - HD2 ARG 52 - HD3 LYS 80 lone 1 73 - 1 - HD3 ARG 52 - HD3 LYS 267 lone 0 84 - 0 - HD3 ARG 52 - HD3 LYS 67 lone 0 84 - 0 - HD2 ARG 94 - HD3 LYS 277 lone 0 63 - 1 - HD2 ARG 94 - HD3 LYS 77 lone 0 63 - 1 - HD2 ARG 52 - HD3 LYS 267 lone 0 67 - 1 - HD2 ARG 52 - HD3 LYS 67 lone 0 67 - 1 - HG SER 63 - HD3 LYS 280 lone 0 76 - 0 - HG SER 63 - HD3 LYS 80 lone 0 76 - 0 - HG SER 63 - HD3 LYS 277 lone 0 65 - 1 - HG SER 63 - HD3 LYS 77 lone 0 65 - 1 - Peak 732 from c13no.peaks (1.70, 1.71, 29.38 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 LYS 80 + HD3 LYS 80 OK 99 99 - 100 HD3 LYS 67 + HD3 LYS 67 OK 90 90 - 100 HD3 LYS 77 + HD3 LYS 77 OK 73 73 - 100 Peak 733 from c13no.peaks (1.48, 1.71, 29.35 ppm; 2.40 A): 4 out of 48 assignments used, quality = 1.00: * HD2 LYS 80 + HD3 LYS 80 OK 100 100 - 100 - 1.8=100 HG3 LYS 80 + HD3 LYS 80 OK 58 98 - 59 - 3.0=53, 3.6/730=4, 3.9/218=3, 4.6/2338=2...(7) HG2 LYS 80 + HD3 LYS 80 OK 56 95 - 59 - 3.0=53, 3.6/730=4, 3.9/218=3, 4.6/2338=2...(7) HG3 LYS 67 + HD3 LYS 67 OK 53 89 - 59 - 2.9=57, 2.9/1236=2, 4.1/1234=2, 1928/6.1=1 HG3 LYS 67 - HD3 LYS 267 poor 10 89 - 11 - 1241/3.0=3, 1928/5.9=1, ~1241=1, 4.1/1234=1 HG3 LYS 80 - HD3 LYS 280 lone 5 98 - 5 - 3.9/218=1, 4.6/2338=1 HG2 LYS 80 - HD3 LYS 280 lone 5 95 - 5 - 3.9/218=1, 4.6/2338=1 HD2 LYS 80 - HD3 LYS 280 lone 4 100 - 4 - QB ALA 96 - HD3 LYS 67 lone 2 89 - 2 - QB ALA 96 - HD3 LYS 267 lone 2 89 - 2 - HG3 LYS 80 - HD3 LYS 67 lone 2 89 - 2 - QB ALA 96 - HD3 LYS 280 lone 2 98 - 2 - QB ALA 96 - HD3 LYS 80 lone 2 98 - 2 - HG3 LYS 80 - HD3 LYS 267 lone 2 89 - 2 - HG2 LYS 80 - HD3 LYS 67 lone 2 84 - 2 - HG2 LYS 80 - HD3 LYS 267 lone 2 84 - 2 - HG12 ILE 61 - HD3 LYS 67 lone 1 87 - 2 - HG12 ILE 61 - HD3 LYS 267 lone 1 87 - 2 - HG3 LYS 67 - HD3 LYS 80 lone 1 98 - 1 - HG3 LYS 67 - HD3 LYS 280 lone 1 98 - 1 - HD2 LYS 80 - HD3 LYS 67 lone 1 91 - 1 - HD2 LYS 80 - HD3 LYS 267 lone 1 91 - 1 - HG2 LYS 76 - HD3 LYS 80 lone 1 70 - 1 - HG2 LYS 76 - HD3 LYS 77 lone 1 47 - 2 - HG2 LYS 76 - HD3 LYS 280 lone 1 70 - 1 - QB ALA 96 - HD3 LYS 277 lone 1 74 - 1 - QB ALA 96 - HD3 LYS 77 lone 1 74 - 1 - HG3 LYS 80 - HD3 LYS 277 lone 1 74 - 1 - HG2 LYS 80 - HD3 LYS 277 lone 1 69 - 1 - HG12 ILE 61 - HD3 LYS 280 lone 1 97 - 1 - HG12 ILE 61 - HD3 LYS 80 lone 1 97 - 1 - HG2 LYS 76 - HD3 LYS 267 lone 0 59 - 1 - QB ALA 92 - HD3 LYS 80 lone 0 82 - 1 - HG2 LYS 76 - HD3 LYS 67 lone 0 59 - 1 - QB ALA 92 - HD3 LYS 280 lone 0 82 - 1 - HG3 LYS 80 - HD3 LYS 77 lone 0 74 - 1 - HG2 LYS 80 - HD3 LYS 77 lone 0 69 - 1 - HD2 LYS 80 - HD3 LYS 277 lone 0 76 - 1 - HD2 LYS 80 - HD3 LYS 77 lone 0 76 - 0 - QB ALA 92 - HD3 LYS 67 lone 0 70 - 0 - QB ALA 92 - HD3 LYS 267 lone 0 70 - 0 - HG2 LYS 76 - HD3 LYS 277 lone 0 47 - 1 - HG3 LYS 67 - HD3 LYS 277 lone 0 74 - 0 - HG3 LYS 67 - HD3 LYS 77 lone 0 74 - 0 - HG12 ILE 61 - HD3 LYS 77 lone 0 72 - 0 - QB ALA 92 - HD3 LYS 277 lone 0 56 - 0 - HG12 ILE 61 - HD3 LYS 277 lone 0 72 - 0 - QB ALA 92 - HD3 LYS 77 lone 0 56 - 0 - Peak 736 from c13no.peaks (2.56, 2.25, 29.01 ppm; 3.99 A): 2 out of 12 assignments used, quality = 0.89: * HG3 GLN 81 + HB3 GLN 81 OK 77 77 - 100 - 3.0=100 HG3 GLN 81 + HB3 GLN 281 OK 51 77 - 67 - 589=14, 588/3.0=9, 512/3.9=8, 2208/4.5=6...(24) HG2 GLU 91 - HB3 GLN 281 poor 8 78 - 11 - 5.5/53=6, 3.9/2589=2 HG2 GLU 91 - HB3 GLN 81 poor 8 78 - 10 - 5.5/53=5, 3.9/2589=2 HB2 HIS 69 - HB3 GLN 81 lone 5 78 - 7 - 512/3.9=1 HB2 HIS 69 - HB3 GLN 281 lone 5 78 - 7 - 512/3.9=1 HB3 TYR 59 - HB3 GLN 281 lone 3 74 - 4 - HB3 TYR 59 - HB3 GLN 81 lone 3 74 - 4 - HB2 PHE 60 - HB3 GLN 81 lone 2 77 - 2 - HB2 PHE 60 - HB3 GLN 281 lone 2 77 - 2 - HB3 ASP 44 - HB3 GLN 81 lone 2 77 - 2 - HB3 ASP 44 - HB3 GLN 281 lone 2 77 - 2 - Peak 737 from c13no.peaks (2.25, 2.25, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: * HB3 GLN 81 + HB3 GLN 81 OK 81 81 - 100 Peak 739 from c13no.peaks (4.22, 2.10, 28.99 ppm; 3.76 A): 0 out of 0 assignments used, low quality = 0.00: Peak 740 from c13no.peaks (4.30, 4.27, 69.91 ppm; 2.55 A): 0 out of 0 assignments used, low quality = 0.00: Peak 741 from c13no.peaks (4.24, 4.25, 69.97 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 742 from c13no.peaks (4.13, 4.13, 69.89 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 743 from c13no.peaks (4.25, 4.11, 69.92 ppm; 3.69 A): 0 out of 0 assignments used, low quality = 0.00: Peak 744 from c13no.peaks (1.99, 1.99, 28.51 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 746 from c13no.peaks (0.88, 0.93, 28.51 ppm; 3.13 A): 0 out of 0 assignments used, low quality = 0.00: Peak 748 from c13no.peaks (4.43, 4.38, 69.82 ppm; 2.73 A): 0 out of 0 assignments used, low quality = 0.00: Peak 749 from c13no.peaks (1.23, 4.33, 69.85 ppm; 4.74 A): 0 out of 0 assignments used, low quality = 0.00: Peak 750 from c13no.peaks (4.38, 4.32, 69.83 ppm; 3.72 A): 0 out of 0 assignments used, low quality = 0.00: Peak 751 from c13no.peaks (2.04, 2.04, 69.83 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 752 from c13no.peaks (1.67, 1.68, 28.42 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 753 from c13no.peaks (4.42, 1.85, 27.79 ppm; 4.01 A): 2 out of 14 assignments used, quality = 0.99: * HA ARG 71 + HG3 ARG 71 OK 97 97 - 100 - 3.9=100 HA ARG 71 + HG3 ARG 271 OK 75 97 - 77 - 3.0/1603=14, 1601/1.8=14, 1597/3.0=11, 3.0/2612=10...(23) HA PRO 46 - HG3 ARG 271 OK 11 69 - 15 - 38=5, 678/3.0=2, 1601/1.8=2, 3.6/2610=2...(6) HA PRO 46 - HG3 ARG 71 OK 10 69 - 15 - 38=5, 678/3.0=2, 1601/1.8=2, 3.6/2610=2...(6) HA ASP 74 - HG3 ARG 71 lone 3 69 - 4 - HA ASP 74 - HG3 ARG 271 lone 3 69 - 4 - HA PRO 37 - HG3 ARG 271 lone 3 93 - 3 - HA PRO 37 - HG3 ARG 71 lone 3 93 - 3 - HB3 SER 100 - HG3 ARG 271 lone 2 89 - 2 - HB3 SER 100 - HG3 ARG 71 lone 2 89 - 2 - HA PRO 86 - HG3 ARG 271 lone 1 86 - 1 - HA PRO 86 - HG3 ARG 71 lone 1 86 - 1 - HA SER 83 - HG3 ARG 271 lone 1 89 - 1 - HA SER 83 - HG3 ARG 71 lone 1 89 - 1 - Peak 754 from c13no.peaks (3.22, 1.85, 27.93 ppm; 3.66 A): 2 out of 10 assignments used, quality = 0.75: * HD3 ARG 71 + HG3 ARG 71 OK 62 62 - 100 - 2.8=100 HD3 ARG 71 + HG3 ARG 271 OK 34 62 - 54 - 1427/1.8=10, 452/3.0=9, 3.7/2612=8, 455=6...(16) HD3 PRO 46 - HG3 ARG 271 poor 9 57 - 16 - 3.6/38=3, 1427/1.8=3, 1.8/2610=2, 2.3/2612=2...(8) HD3 PRO 46 - HG3 ARG 71 poor 9 57 - 16 - 3.6/38=3, 1427/1.8=3, 1.8/2610=2, 2.3/2612=2...(8) HB3 CYS 56 - HG3 ARG 271 lone 3 49 - 6 - 4.4/478=3 HD3 ARG 78 - HG3 ARG 271 lone 3 64 - 4 - 6.3/774=1 HD3 ARG 78 - HG3 ARG 71 lone 3 64 - 4 - 6.3/774=1 HB3 CYS 56 - HG3 ARG 71 lone 3 49 - 5 - 4.4/478=3 HD3 ARG 94 - HG3 ARG 271 lone 2 55 - 3 - HD3 ARG 94 - HG3 ARG 71 lone 2 55 - 3 - Peak 755 from c13no.peaks (4.14, 1.74, 27.87 ppm; 3.78 A): 4 out of 20 assignments used, quality = 0.99: HA LEU 54 + HG LEU 254 OK 82 97 - 86 - 3.0/525=14, 1354/2.1=12, 3.0/1110=12, 3.9/756=11...(26) * HA LEU 54 + HG LEU 54 OK 82 97 - 85 - 4.3=69, 1354/2.1=13, 240/2.1=11, 3.0/1608=10...(12) HA ALA 55 + HG LEU 254 OK 57 99 - 58 - 3.0/2134=11, 2517/2.1=6, ~803=5, 5.7/1608=5...(19) HA ALA 55 + HG LEU 54 OK 55 99 - 56 - 6.9=17, 3.0/2134=11, 2517/2.1=6, ~803=6...(13) HA GLN 81 - HG LEU 54 OK 16 100 - 16 - 2.9/516=3, 3.6/532=2, 1354/2.1=2, 1355/2.1=2 HA GLN 81 - HG LEU 254 OK 16 100 - 16 - 2.9/516=3, 3.6/532=2, 1354/2.1=2, 1355/2.1=2 HA LYS 80 - HG LEU 54 OK 12 90 - 13 - 3.6/516=3, ~552=2, 5.4/2174=1, ~549=1 HA LYS 80 - HG LEU 254 OK 12 90 - 13 - 3.6/516=3, ~552=1, 5.4/2174=1, ~549=1 HB THR 64 - HG LEU 54 OK 11 96 - 12 - ~1881=4, ~1880=1, 2517/2.1=1, 1347/2.9=1...(6) HB THR 64 - HG LEU 254 OK 10 96 - 11 - ~1881=3, ~1880=1, 2517/2.1=1, 1347/3.0=1 HA ARG 78 - HG LEU 54 lone 6 83 - 7 - ~774=2, 5.4/2174=1 HA ARG 78 - HG LEU 254 lone 5 83 - 7 - ~774=1, 5.4/2174=1 HA LEU 50 - HG LEU 254 lone 4 97 - 4 - HA LEU 50 - HG LEU 54 lone 4 97 - 4 - HB THR 68 - HG LEU 54 lone 2 96 - 3 - HB THR 68 - HG LEU 254 lone 2 96 - 3 - HA GLU 91 - HG LEU 254 lone 2 100 - 2 - HA GLU 91 - HG LEU 54 lone 2 100 - 2 - HA GLU 93 - HG LEU 254 lone 1 73 - 2 - HA GLU 93 - HG LEU 54 lone 1 73 - 2 - Peak 756 from c13no.peaks (0.98, 1.74, 27.91 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 54 + HG LEU 54 OK 100 100 - 100 - 2.1=100 QD1 LEU 54 + HG LEU 254 OK 88 100 - 89 - 1356=17, 850/2.1=15, 2.1/2516=14, 1352/3.0=12...(29) HB2 ARG 58 - HG LEU 254 lone 2 77 - 2 - HB2 ARG 58 - HG LEU 54 lone 2 77 - 2 - Peak 757 from c13no.peaks (0.83, 1.40, 27.78 ppm; 3.22 A): 0 out of 0 assignments used, low quality = 0.00: Peak 758 from c13no.peaks (4.05, 1.17, 27.78 ppm; 4.19 A): 0 out of 0 assignments used, low quality = 0.00: Peak 759 from c13no.peaks (2.03, 2.21, 27.61 ppm; 3.21 A): 0 out of 0 assignments used, low quality = 0.00: Peak 760 from c13no.peaks (4.43, 2.04, 27.59 ppm; 3.05 A): 2 out of 14 assignments used, quality = 0.55: HA PRO 37 + HG3 PRO 43 OK 33 73 - 45 - 2.3/763=17, 404/2.3=6, ~630=6, ~653=5...(12) HA PRO 37 + HG3 PRO 243 OK 33 73 - 45 - 2.3/763=16, 404/2.3=6, ~630=5, ~653=5...(12) HB3 SER 100 - HG3 PRO 43 lone 7 73 - 10 - 923/2.3=2, 923/763=2, 924/1.8=2, 404/2.3=2 HB3 SER 100 - HG3 PRO 243 lone 7 73 - 10 - 923/2.3=2, 923/763=2, 924/1.8=2, 404/2.3=2 HA ARG 71 - HG3 PRO 43 lone 5 72 - 7 - ~2660=3, 404/2.3=1 HA ARG 71 - HG3 PRO 243 lone 5 72 - 7 - ~2660=3, 404/2.3=1 HA PHE 41 - HG3 PRO 43 lone 4 48 - 9 - 404/2.3=2, 496/6.7=2, 1712/6.6=1, ~1836=1 HA PHE 41 - HG3 PRO 243 lone 4 48 - 8 - 6.7/767=1, 404/2.3=1, ~1836=1 HA PRO 86 - HG3 PRO 243 lone 1 41 - 2 - HA PRO 86 - HG3 PRO 43 lone 1 41 - 2 - HA SER 83 - HG3 PRO 243 lone 0 45 - 1 - HA SER 83 - HG3 PRO 43 lone 0 45 - 1 - HA SER 72 - HG3 PRO 43 lone 0 37 - 0 - HA SER 72 - HG3 PRO 243 lone 0 37 - 0 - Peak 761 from c13no.peaks (3.87, 2.04, 27.56 ppm; 2.94 A): 6 out of 14 assignments used, quality = 0.92: * HD2 PRO 43 + HG3 PRO 43 OK 55 55 - 100 - 2.3=100 HD3 PRO 37 + HG3 PRO 43 OK 30 78 - 38 - 3.0/763=12, 3.6/760=6, ~2052=5, ~630=4...(13) HD2 PRO 37 + HG3 PRO 43 OK 30 78 - 38 - 3.0/763=12, 3.6/760=6, ~2052=5, ~630=4...(13) HD3 PRO 37 + HG3 PRO 243 OK 30 78 - 38 - 3.0/763=12, 3.6/760=6, ~2052=5, ~630=4...(13) HD2 PRO 37 + HG3 PRO 243 OK 30 78 - 38 - 3.0/763=12, 3.6/760=6, ~2052=5, ~630=4...(13) HD2 PRO 43 + HG3 PRO 243 OK 24 55 - 44 - 1.8/767=9, 401=5, ~2445=4, ~2446=4...(19) HB2 SER 100 - HG3 PRO 43 lone 5 67 - 8 - 1.8/760=2, ~924=1, ~923=1 HB2 SER 100 - HG3 PRO 243 lone 5 67 - 8 - 1.8/760=2, ~924=1, ~923=1 HA LEU 79 - HG3 PRO 243 lone 3 78 - 4 - HA LEU 79 - HG3 PRO 43 lone 3 78 - 4 - HB3 SER 88 - HG3 PRO 243 lone 1 67 - 2 - HB3 SER 88 - HG3 PRO 43 lone 1 67 - 2 - HA THR 64 - HG3 PRO 243 lone 0 73 - 1 - HA THR 64 - HG3 PRO 43 lone 0 73 - 1 - Peak 762 from c13no.peaks (3.71, 2.04, 27.61 ppm; 2.79 A): 0 out of 2 assignments used, low quality = 0.23: HA LYS 76 - HG3 PRO 243 OK 12 57 - 21 - 391/2.3=16, ~641=2, 3.6/836=1 HA LYS 76 - HG3 PRO 43 OK 12 57 - 21 - 391/2.3=16, ~641=2, 3.6/836=1 Peak 763 from c13no.peaks (2.31, 2.04, 27.59 ppm; 2.40 A): 0 out of 6 assignments used, low quality = 0.45: HB2 PRO 37 - HG3 PRO 43 OK 26 74 - 35 - 630/2.3=6, 2.3/760=6, 632=5, 398/2.3=4...(11) HB2 PRO 37 - HG3 PRO 243 OK 25 74 - 34 - 630/2.3=6, 2.3/760=6, 632=4, 398/2.3=4...(11) HG3 GLU 85 - HG3 PRO 43 lone 2 74 - 3 - HG3 GLU 85 - HG3 PRO 243 lone 2 74 - 2 - HG2 GLU 93 - HG3 PRO 43 lone 1 65 - 2 - HG2 GLU 93 - HG3 PRO 243 lone 1 65 - 2 - Reference assignment not found: HB3 PRO 43 - HG3 PRO 43 Peak 765 from c13no.peaks (2.04, 2.04, 27.58 ppm; diagonal): 1 out of 1 assignment used, quality = 0.62: * HG3 PRO 43 + HG3 PRO 43 OK 62 62 - 100 Peak 766 from c13no.peaks (3.79, 1.99, 27.63 ppm; 2.68 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HD2 PRO 46 - HG3 PRO 46 Peak 767 from c13no.peaks (3.67, 2.04, 27.59 ppm; 2.63 A): 2 out of 4 assignments used, quality = 0.77: * HD3 PRO 43 + HG3 PRO 43 OK 69 69 - 100 - 2.3=100 HD3 PRO 43 + HG3 PRO 243 OK 24 69 - 35 - 2445/2.3=5, 409=5, 2446/2.3=5, 1308/3.8=3...(14) HA3 GLY 49 - HG3 PRO 243 lone 3 60 - 5 - 2445/2.3=1, 2446/2.3=1 HA3 GLY 49 - HG3 PRO 43 lone 3 60 - 4 - 2445/2.3=1 Peak 768 from c13no.peaks (2.21, 1.99, 27.64 ppm; 2.71 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB3 PRO 46 - HG3 PRO 46 Peak 769 from c13no.peaks (1.82, 1.99, 27.58 ppm; 2.52 A): 0 out of 0 assignments used, low quality = 0.00: Peak 770 from c13no.peaks (2.03, 1.87, 27.54 ppm; 3.12 A): 0 out of 16 assignments used, low quality = 0.00: HG3 PRO 46 - HG3 ARG 271 lone 2 56 - 4 - ~1427=1 HG3 PRO 46 - HG3 ARG 71 lone 2 56 - 4 - ~1427=1 HG3 ARG 78 - HG3 ARG 71 lone 2 58 - 3 - 5.1/774=1 HG3 ARG 78 - HG3 ARG 271 lone 2 58 - 3 - 5.1/774=1 HB2 GLU 85 - HG3 ARG 271 lone 1 57 - 1 - HB2 GLU 85 - HG3 ARG 71 lone 1 57 - 1 - HG3 PRO 43 - HG3 ARG 71 lone 1 57 - 1 - HG3 PRO 43 - HG3 ARG 271 lone 1 57 - 1 - HB3 GLU 90 - HG3 ARG 71 lone 0 56 - 1 - HB3 GLU 90 - HG3 ARG 271 lone 0 56 - 1 - HG2 PRO 37 - HG3 ARG 271 lone 0 58 - 0 - HG2 PRO 37 - HG3 ARG 71 lone 0 58 - 0 - HB3 PRO 43 - HG3 ARG 271 lone 0 58 - 0 - HB3 PRO 43 - HG3 ARG 71 lone 0 58 - 0 - HB3 GLU 91 - HG3 ARG 271 lone 0 58 - 0 - HB3 GLU 91 - HG3 ARG 71 lone 0 58 - 0 - Peak 771 from c13no.peaks (4.21, 1.63, 27.48 ppm; 3.69 A): 0 out of 0 assignments used, low quality = 0.00: Peak 772 from c13no.peaks (1.33, 1.49, 27.61 ppm; 2.77 A): 2 out of 14 assignments used, quality = 1.00: * HG13 ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 1.8=100 HG13 ILE 61 + HG12 ILE 261 OK 73 100 - 73 - 779=14, 2.1/1153=9, 328/2.1=7, 3.0/1155=6...(33) HB3 LEU 50 - HG12 ILE 261 OK 12 92 - 13 - 2469/2.1=2, 1666/4.6=1 HB3 LEU 50 - HG12 ILE 61 OK 12 92 - 13 - 2469/2.1=2, 1666/4.5=1 HB3 ARG 58 - HG12 ILE 261 OK 11 100 - 11 - 1100/2.1=2, 1156/2.9=1, 194/3.2=1 HB3 ARG 58 - HG12 ILE 61 OK 10 100 - 10 - 1100/2.1=2, 1156/3.0=1 HG2 ARG 94 - HG12 ILE 261 lone 5 99 - 5 - 779=1 HG2 ARG 94 - HG12 ILE 61 lone 5 99 - 5 - 779=1 HG3 ARG 58 - HG12 ILE 261 lone 4 60 - 7 - HG3 ARG 58 - HG12 ILE 61 lone 4 60 - 7 - HG LEU 45 - HG12 ILE 261 lone 3 85 - 3 - HG LEU 45 - HG12 ILE 61 lone 2 85 - 3 - HG LEU 79 - HG12 ILE 261 lone 0 70 - 1 - HG LEU 79 - HG12 ILE 61 lone 0 70 - 1 - Peak 773 from c13no.peaks (1.03, 1.49, 27.63 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 3.2=100 QG2 ILE 61 + HG12 ILE 261 OK 92 100 - 93 - 196/2.1=15, 193=13, 2.1/1155=12, 192/2.9=12...(45) HB2 LEU 66 - HG12 ILE 261 OK 39 99 - 39 - 1170/2.1=4, 780/1.8=4, 558/2.9=3, 3.0/1221=3...(20) HB2 LEU 66 - HG12 ILE 61 OK 38 99 - 39 - 1170/2.1=4, 780/1.8=4, 558/3.0=3, 3.0/1221=3...(21) QB ALA 95 - HG12 ILE 261 lone 2 84 - 3 - QB ALA 95 - HG12 ILE 61 lone 2 84 - 3 - Peak 774 from c13no.peaks (3.21, 1.47, 27.45 ppm; 5.50 A): 0 out of 10 assignments used, low quality = 0.00: HD3 PRO 46 - HG12 ILE 261 lone 6 65 - 9 - 1333/2.9=2, 2546/8.1=1 HD3 PRO 46 - HG12 ILE 61 lone 6 65 - 9 - 1333/3.0=2 HD3 ARG 94 - HG12 ILE 261 lone 6 64 - 9 - 3.0/779=1, ~1225=1 HD3 ARG 94 - HG12 ILE 61 lone 5 64 - 8 - 3.0/779=1, ~1225=1 HD3 ARG 58 - HG12 ILE 261 poor 4 35 - 11 - ~2159=2, 1.8/1581=1 HD3 ARG 58 - HG12 ILE 61 poor 4 35 - 11 - ~2159=2 HD3 ARG 78 - HG12 ILE 261 lone 1 69 - 2 - HD3 ARG 78 - HG12 ILE 61 lone 1 69 - 2 - HD3 ARG 71 - HG12 ILE 61 lone 1 35 - 1 - HD3 ARG 71 - HG12 ILE 261 lone 1 35 - 1 - Peak 775 from c13no.peaks (4.05, 1.40, 27.77 ppm; 4.24 A): 0 out of 0 assignments used, low quality = 0.00: Peak 776 from c13no.peaks (1.82, 1.40, 27.73 ppm; 4.06 A): 0 out of 0 assignments used, low quality = 0.00: Peak 777 from c13no.peaks (1.39, 1.40, 27.69 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 778 from c13no.peaks (1.16, 1.40, 27.76 ppm; 2.58 A): 0 out of 0 assignments used, low quality = 0.00: Peak 779 from c13no.peaks (1.49, 1.33, 27.56 ppm; 2.90 A): 2 out of 32 assignments used, quality = 1.00: * HG12 ILE 61 + HG13 ILE 61 OK 100 100 - 100 - 1.8=100 HG12 ILE 61 + HG13 ILE 261 OK 76 100 - 77 - 772=15, 1153/2.1=10, 2.1/328=7, 1155/2.9=7...(33) HG3 LYS 67 - HG13 ILE 261 lone 6 89 - 7 - ~1580=1, 1153/2.1=1 HG12 ILE 61 - HG2 ARG 294 lone 6 99 - 6 - 772=1 HG3 LYS 67 - HG13 ILE 61 lone 6 89 - 7 - ~1580=1, 1153/2.1=1 HG12 ILE 61 - HG2 ARG 94 lone 6 99 - 6 - HG2 LYS 76 - HG13 ILE 261 lone 3 89 - 3 - ~1580=1 HG2 LYS 76 - HG13 ILE 61 lone 3 89 - 3 - ~1580=1 QB ALA 96 - HG2 ARG 94 lone 2 88 - 3 - ~130=1 QB ALA 96 - HG13 ILE 261 lone 2 89 - 2 - QB ALA 96 - HG13 ILE 61 lone 2 89 - 2 - HG3 LYS 80 - HG2 ARG 94 lone 2 88 - 2 - HG3 LYS 80 - HG2 ARG 294 lone 2 88 - 2 - HD2 LYS 80 - HG13 ILE 261 lone 2 95 - 2 - HD2 LYS 80 - HG13 ILE 61 lone 1 95 - 2 - HG3 LYS 80 - HG13 ILE 261 lone 1 89 - 2 - HG2 LYS 80 - HG2 ARG 94 lone 1 79 - 2 - HG2 LYS 80 - HG2 ARG 294 lone 1 79 - 2 - HG3 LYS 80 - HG13 ILE 61 lone 1 89 - 2 - HG3 LYS 67 - HG2 ARG 94 lone 1 88 - 1 - HG2 LYS 80 - HG13 ILE 261 lone 1 79 - 1 - QB ALA 92 - HG2 ARG 94 lone 1 58 - 2 - 178/4.9=1 HG2 LYS 80 - HG13 ILE 61 lone 1 79 - 1 - HG3 LYS 67 - HG2 ARG 294 lone 1 88 - 1 - HG2 LYS 76 - HG2 ARG 294 lone 1 88 - 1 - HG2 LYS 76 - HG2 ARG 94 lone 1 88 - 1 - HD2 LYS 80 - HG2 ARG 94 lone 1 95 - 1 - HD2 LYS 80 - HG2 ARG 294 lone 1 95 - 1 - QB ALA 96 - HG2 ARG 294 lone 0 88 - 1 - QB ALA 92 - HG13 ILE 261 lone 0 59 - 1 - QB ALA 92 - HG13 ILE 61 lone 0 59 - 1 - QB ALA 92 - HG2 ARG 294 lone 0 58 - 1 - Peak 780 from c13no.peaks (1.03, 1.33, 27.62 ppm; 3.52 A): 2 out of 12 assignments used, quality = 1.00: * QG2 ILE 61 + HG13 ILE 61 OK 99 99 - 100 - 3.2=100 QG2 ILE 61 + HG13 ILE 261 OK 91 99 - 92 - 196/2.1=15, 194=13, 773/1.8=12, 192/2.9=12...(45) HB2 LEU 66 - HG13 ILE 61 OK 34 95 - 36 - 773/1.8=5, 1170/2.1=4, 558/3.0=3, 3.0/781=3...(17) HB2 LEU 66 - HG13 ILE 261 OK 33 95 - 35 - 773/1.8=5, 1170/2.1=4, 558/2.9=3, 3.0/781=3...(17) QB ALA 95 - HG2 ARG 94 OK 21 89 - 23 - 6.4=17, ~57=7 QG2 ILE 61 - HG2 ARG 294 lone 9 98 - 9 - 194=1, ~774=1, 2.1/1225=1 QG2 ILE 61 - HG2 ARG 94 lone 9 98 - 9 - 194=1, ~774=1, 2.1/1225=1 HB2 LEU 66 - HG2 ARG 294 lone 3 93 - 4 - HB2 LEU 66 - HG2 ARG 94 lone 3 93 - 3 - QB ALA 95 - HG13 ILE 261 lone 2 91 - 2 - QB ALA 95 - HG13 ILE 61 lone 2 91 - 2 - QB ALA 95 - HG2 ARG 294 lone 1 89 - 1 - Peak 781 from c13no.peaks (0.93, 1.33, 27.63 ppm; 3.21 A): 2 out of 24 assignments used, quality = 1.00: * QD1 ILE 61 + HG13 ILE 61 OK 99 99 - 100 - 2.1=100 QD1 ILE 61 + HG13 ILE 261 OK 83 99 - 84 - 328=14, 1153/1.8=13, 2.1/779=11, 196/3.2=10...(35) HG LEU 66 - HG13 ILE 261 OK 29 99 - 30 - 1221/1.8=3, 196/3.2=2, 3.0/780=2, 559/2.9=2...(14) HG LEU 66 - HG13 ILE 61 OK 29 99 - 29 - 1221/1.8=3, 3.0/780=2, 196/3.2=2, 559/3.0=2...(15) QD1 LEU 50 - HG13 ILE 261 OK 18 99 - 18 - 1221/1.8=2, 2.1/1260=2, 2.1/1272=1, 559/2.9=1...(7) QD1 LEU 50 - HG13 ILE 61 OK 18 99 - 18 - 1221/1.8=2, 2.1/1260=2, 2.1/1272=1, 559/3.0=1...(7) HB2 ARG 58 - HG13 ILE 261 poor 9 63 - 14 - ~1100=2, ~328=1, ~772=1, 6.0/2629=1 HB2 ARG 58 - HG13 ILE 61 poor 8 63 - 13 - ~1100=2, ~328=1, ~772=1 QD1 ILE 61 - HG2 ARG 294 lone 8 97 - 8 - 328=1, ~774=1 QD1 ILE 61 - HG2 ARG 94 lone 8 97 - 8 - 328=1, ~774=1 QG2 VAL 84 - HG13 ILE 261 lone 5 84 - 6 - ~1567=1, ~2161=1 QG2 VAL 84 - HG13 ILE 61 lone 5 84 - 6 - ~1567=1, ~2161=1 HB2 ARG 58 - HG2 ARG 294 lone 3 61 - 5 - HB2 ARG 58 - HG2 ARG 94 lone 3 61 - 5 - HG LEU 66 - HG2 ARG 294 lone 2 98 - 2 - HG LEU 66 - HG2 ARG 94 lone 2 98 - 2 - QG2 VAL 84 - HG2 ARG 294 lone 1 82 - 2 - QG2 VAL 84 - HG2 ARG 94 lone 1 82 - 2 - QD1 LEU 50 - HG2 ARG 294 lone 1 97 - 1 - QD1 LEU 50 - HG2 ARG 94 lone 1 97 - 1 - QD2 LEU 82 - HG13 ILE 61 lone 1 63 - 1 - QD2 LEU 82 - HG13 ILE 261 lone 1 63 - 1 - QD2 LEU 82 - HG2 ARG 294 lone 0 60 - 0 - QD2 LEU 82 - HG2 ARG 94 lone 0 60 - 0 - Peak 782 from c13no.peaks (1.82, 1.17, 27.74 ppm; 4.24 A): 0 out of 0 assignments used, low quality = 0.00: Peak 783 from c13no.peaks (1.39, 1.17, 27.76 ppm; 2.60 A): 0 out of 0 assignments used, low quality = 0.00: Peak 784 from c13no.peaks (1.16, 1.17, 27.74 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 785 from c13no.peaks (0.83, 1.17, 27.76 ppm; 3.15 A): 0 out of 0 assignments used, low quality = 0.00: Peak 787 from c13no.peaks (1.23, 4.14, 68.64 ppm; 2.93 A): 2 out of 12 assignments used, quality = 0.75: * QG2 THR 68 + HB THR 68 OK 70 70 - 100 - 2.1=100 QG2 THR 68 + HB THR 268 OK 17 70 - 24 - 857/3.0=5, 850/4.0=4, 489/4.7=3, 4.0/849=3...(9) HB2 LEU 50 - HB THR 268 poor 9 72 - 13 - 2466=1, 857/3.0=1, 3.1/2385=1, 1.8/2462=1 HB2 LEU 50 - HB THR 68 poor 9 72 - 13 - 2466=1, 857/3.0=1, 3.1/2385=1, 1.8/2462=1 HB2 LEU 50 - HB THR 264 lone 8 95 - 9 - ~1680=1, 2466=1 HB2 LEU 50 - HB THR 64 lone 8 95 - 8 - ~1680=1, 2466=1 QG2 THR 68 - HB THR 64 lone 4 93 - 5 - 4.2/2170=1, 4.0/2172=1 QG2 THR 68 - HB THR 264 lone 4 93 - 5 - 4.2/2170=1, 4.0/2172=1 HB3 LEU 45 - HB THR 268 lone 2 51 - 4 - HB3 LEU 45 - HB THR 68 lone 2 51 - 4 - HB3 LEU 45 - HB THR 264 lone 1 72 - 1 - HB3 LEU 45 - HB THR 64 lone 1 72 - 1 - Peak 788 from c13no.peaks (4.25, 2.95, 27.30 ppm; 4.23 A): 2 out of 14 assignments used, quality = 0.97: * HA HIS 69 + HB3 HIS 69 OK 91 91 - 100 - 3.0=100 HA HIS 69 + HB3 HIS 269 OK 71 91 - 79 - 789/1.8=14, 180=12, 2.9/1943=11, 484/3.9=10...(28) HB2 SER 72 - HB3 HIS 269 OK 10 70 - 15 - 4.1/629=5, 7.2/1495=2, 7.4/2614=2, 789/1.8=1 HB2 SER 72 - HB3 HIS 69 poor 9 70 - 13 - 4.1/629=5, 7.2/1495=2, 7.4/2614=1, 789/1.8=1 HB3 SER 72 - HB3 HIS 269 poor 7 51 - 14 - 4.1/629=5, 7.2/1495=2, 7.4/2614=2 HB3 SER 72 - HB3 HIS 69 poor 6 51 - 12 - 4.1/629=5, 7.2/1495=2, 7.4/2614=1 HA VAL 84 - HB3 HIS 269 lone 3 87 - 3 - HA PRO 43 - HB3 HIS 269 lone 3 74 - 3 - HA VAL 84 - HB3 HIS 69 lone 2 87 - 3 - HA PRO 43 - HB3 HIS 69 lone 2 74 - 3 - HA ALA 95 - HB3 HIS 269 lone 1 72 - 2 - HA GLN 89 - HB3 HIS 269 lone 1 77 - 2 - HA GLN 89 - HB3 HIS 69 lone 1 77 - 2 - HA ALA 95 - HB3 HIS 69 lone 1 72 - 2 - Peak 789 from c13no.peaks (4.25, 2.56, 27.30 ppm; 4.08 A): 2 out of 14 assignments used, quality = 0.96: * HA HIS 69 + HB2 HIS 69 OK 89 89 - 100 - 3.0=100 HA HIS 69 + HB2 HIS 269 OK 64 89 - 72 - 181=14, 788/1.8=12, 2.9/483=10, 484/3.9=9...(19) HB2 SER 72 - HB2 HIS 269 lone 6 68 - 9 - 7.2/1947=3, 788/1.8=2, 1891/5.7=1 HB2 SER 72 - HB2 HIS 69 lone 5 68 - 8 - 7.2/1947=3, 788/1.8=2 HB3 SER 72 - HB2 HIS 269 lone 4 50 - 7 - 7.2/1947=3, ~788=1, 788/1.8=1 HB3 SER 72 - HB2 HIS 69 lone 3 50 - 6 - 7.2/1947=3, ~788=1, 788/1.8=1 HA VAL 84 - HB2 HIS 269 lone 3 85 - 3 - HA VAL 84 - HB2 HIS 69 lone 2 85 - 3 - HA PRO 43 - HB2 HIS 269 lone 2 72 - 3 - HA PRO 43 - HB2 HIS 69 lone 2 72 - 3 - HA GLN 89 - HB2 HIS 269 lone 1 75 - 2 - HA GLN 89 - HB2 HIS 69 lone 1 75 - 2 - HA ALA 95 - HB2 HIS 269 lone 1 70 - 2 - HA ALA 95 - HB2 HIS 69 lone 1 70 - 1 - Peak 791 from c13no.peaks (4.34, 1.64, 27.31 ppm; 3.13 A): 0 out of 0 assignments used, low quality = 0.00: Peak 792 from c13no.peaks (3.21, 1.66, 27.32 ppm; 2.68 A): 0 out of 0 assignments used, low quality = 0.00: Peak 793 from c13no.peaks (1.85, 1.66, 27.32 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 794 from c13no.peaks (1.64, 1.65, 27.33 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 797 from c13no.peaks (4.14, 1.59, 27.30 ppm; 3.97 A): 2 out of 20 assignments used, quality = 0.99: * HA LEU 50 + HG LEU 50 OK 94 94 - 100 - 3.7=100 HA LEU 50 + HG LEU 250 OK 87 94 - 92 - 319/2.1=20, 3.0/1272=13, 3.9/798=13, 3.0/592=13...(34) HB THR 68 - HG LEU 250 OK 18 94 - 19 - 787/3.0=3, 2385/2.1=2, 2.1/1274=2, 1343/2.1=2...(7) HB THR 68 - HG LEU 50 OK 17 94 - 18 - 787/2.9=3, 2385/2.1=2, 2.1/1274=2, 1343/2.1=2...(7) HB THR 64 - HG LEU 250 OK 14 94 - 14 - ~1680=4, 787/3.0=2, 2385/2.1=2, 1343/2.1=2...(6) HB THR 64 - HG LEU 50 OK 13 94 - 14 - ~1680=3, 787/2.9=2, 2385/2.1=2, 1343/2.1=2...(6) HA ALA 55 - HG LEU 250 OK 11 97 - 11 - 319/2.1=2, 314=2, 316/3.0=1, 1343/2.1=1 HA ALA 55 - HG LEU 50 OK 11 97 - 11 - 319/2.1=2, 314=2, 316/2.9=1, 317/2.9=1...(6) HA LEU 54 - HG LEU 250 lone 7 95 - 7 - HA LEU 54 - HG LEU 50 lone 6 95 - 6 - HA GLN 81 - HG LEU 250 lone 5 99 - 5 - HA GLU 91 - HG LEU 250 lone 5 99 - 5 - ~943=1 HA GLN 81 - HG LEU 50 lone 5 99 - 5 - HA GLU 91 - HG LEU 50 lone 4 99 - 4 - ~943=1 HA LYS 80 - HG LEU 250 lone 4 89 - 4 - HA LYS 80 - HG LEU 50 lone 4 89 - 4 - HA ARG 78 - HG LEU 250 lone 3 82 - 4 - HA ARG 78 - HG LEU 50 lone 3 82 - 4 - HA GLU 93 - HG LEU 250 lone 1 68 - 2 - HA GLU 93 - HG LEU 50 lone 1 68 - 2 - Peak 798 from c13no.peaks (0.79, 1.59, 27.27 ppm; 3.28 A): 2 out of 2 assignments used, quality = 0.99: * QD2 LEU 50 + HG LEU 50 OK 97 97 - 100 - 2.1=100 QD2 LEU 50 + HG LEU 250 OK 79 97 - 82 - 1269=17, 2.1/1342=11, 3.1/1272=9, 2470/3.0=9...(29) Peak 809 from c13no.peaks (4.14, 4.14, 68.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * HB THR 64 + HB THR 64 OK 93 93 - 100 Peak 810 from c13no.peaks (3.83, 4.15, 68.47 ppm; 3.40 A): 3 out of 18 assignments used, quality = 0.76: * HA THR 64 + HB THR 64 OK 62 62 - 100 - 3.0=100 HA THR 64 + HB THR 264 OK 26 62 - 43 - 837/2.1=9, 835=8, 3.2/811=6, 3.6/2037=6...(12) HA SER 63 + HB THR 64 OK 14 47 - 29 - 6.0=18, 3.6/2305=9, 420/4.7=3, 6.3/2040=1 HA SER 63 - HB THR 264 poor 8 47 - 17 - 3.6/2305=4, 420/4.6=2, 5.6/811=2, 1978/4.0=2...(8) HA THR 68 - HB THR 264 lone 4 51 - 7 - 3.0/849=2, 3.6/486=1 HA THR 68 - HB THR 64 lone 4 51 - 7 - 3.0/849=2, 3.6/2170=2 HA3 GLY 48 - HB THR 264 lone 3 83 - 4 - HA3 GLY 48 - HB THR 64 lone 3 83 - 4 - HD2 PRO 37 - HB THR 264 lone 2 47 - 3 - 7.2/2035=3 HD3 PRO 37 - HB THR 264 lone 2 47 - 3 - 7.2/2035=3 HD3 PRO 37 - HB THR 64 lone 2 47 - 3 - 7.2/2035=2 HD2 PRO 37 - HB THR 64 lone 2 47 - 3 - 7.2/2035=2 HA3 GLY 99 - HB THR 264 lone 1 68 - 1 - HA3 GLY 99 - HB THR 64 lone 1 68 - 1 - HB2 SER 100 - HB THR 264 lone 1 69 - 1 - HB2 SER 100 - HB THR 64 lone 1 69 - 1 - HD2 PRO 43 - HB THR 264 lone 0 79 - 1 - HD2 PRO 43 - HB THR 64 lone 0 79 - 1 - Peak 811 from c13no.peaks (1.18, 4.14, 68.43 ppm; 2.93 A): 2 out of 2 assignments used, quality = 0.85: * QG2 THR 64 + HB THR 64 OK 81 81 - 100 - 2.1=100 QG2 THR 64 + HB THR 264 OK 21 81 - 26 - 837/3.0=5, 421/4.6=4, 242/4.0=4, 3.2/810=4...(9) Peak 814 from c13no.peaks (1.35, 1.36, 26.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 79 + HG LEU 79 OK 100 100 - 100 HG3 ARG 58 + HG3 ARG 58 OK 99 99 - 100 Peak 816 from c13no.peaks (0.58, 1.31, 26.52 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + HG LEU 45 OK 100 100 - 100 - 2.1=100 QD1 LEU 45 + HG LEU 245 OK 74 100 - 74 - 2669=16, 834/2.1=14, 379/4.3=10, 2.1/833=9...(20) Peak 817 from c13no.peaks (2.85, 0.94, 26.69 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 66 + HG LEU 66 OK 96 96 - 100 - 3.7=100 HA LEU 66 + HG LEU 266 OK 88 96 - 92 - 242/2.1=21, 241=15, 946/2.1=14, 4.0/818=14...(32) HB3 ASN 65 - HG LEU 266 OK 29 59 - 48 - 4.4/1900=8, 3.5/1904=6, 6.6/818=5, 1163/2.1=5...(16) HB3 ASN 65 - HG LEU 66 OK 28 59 - 47 - 7.9=14, 4.4/1900=8, 1163/2.1=5, 3.5/1904=5...(12) Peak 818 from c13no.peaks (0.28, 0.93, 26.70 ppm; 2.97 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + HG LEU 66 OK 100 100 - 100 - 2.1=100 QD1 LEU 66 + HG LEU 266 OK 80 100 - 80 - 897=15, 2.1/819=12, 898/2.1=10, 1172/3.0=7...(33) Peak 819 from c13no.peaks (0.77, 0.93, 26.65 ppm; 2.95 A): 2 out of 4 assignments used, quality = 0.99: * QD2 LEU 66 + HG LEU 66 OK 98 98 - 100 - 2.1=100 QD2 LEU 66 + HG LEU 266 OK 73 98 - 74 - 2.1/818=13, 820=13, 898/2.1=9, ~818=6...(30) QD2 LEU 79 - HG LEU 266 lone 5 65 - 8 - 5.1/2649=1, 898/2.1=1 QD2 LEU 79 - HG LEU 66 lone 5 65 - 8 - 5.1/2649=1, 898/2.1=1 Peak 820 from c13no.peaks (0.94, 0.76, 26.58 ppm; 3.14 A): 2 out of 12 assignments used, quality = 1.00: HG LEU 66 + QD2 LEU 66 OK 100 100 - 100 - 2.1=100 HG LEU 66 + QD2 LEU 266 OK 81 100 - 82 - 819=19, 818/2.1=15, 2.1/898=11, ~818=7...(30) QD1 ILE 61 - QD2 LEU 66 OK 23 100 - 23 - 897/2.1=3, 1170/3.1=3, 1120/3.1=2, 241/4.0=2...(10) QD1 ILE 61 - QD2 LEU 266 OK 23 100 - 23 - 897/2.1=3, 1170/3.1=3, 1120/3.1=2, 241/4.0=2...(10) QD1 LEU 50 - QD2 LEU 266 lone 8 100 - 8 - 897/2.1=1 QD1 LEU 50 - QD2 LEU 66 lone 8 100 - 8 - 897/2.1=1 HB2 ARG 58 - QD2 LEU 266 lone 2 68 - 3 - HB2 ARG 58 - QD2 LEU 66 lone 2 68 - 3 - QG2 VAL 84 - QD2 LEU 266 lone 1 88 - 1 - QG2 VAL 84 - QD2 LEU 66 lone 1 88 - 1 - QD2 LEU 82 - QD2 LEU 266 lone 1 63 - 1 - QD2 LEU 82 - QD2 LEU 66 lone 1 63 - 1 - Peak 821 from c13no.peaks (0.28, 0.76, 26.62 ppm; 4.13 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + QD2 LEU 66 OK 100 100 - 100 - 2.1=100 QD1 LEU 66 + QD2 LEU 266 OK 95 100 - 95 - 898=21, 818/2.1=21, 2.1/819=18, 1172/3.1=14...(35) Peak 822 from c13no.peaks (2.97, 1.32, 26.33 ppm; 4.74 A): 4 out of 20 assignments used, quality = 0.75: HB2 TYR 59 + HG LEU 245 OK 41 73 - 56 - ~93=12, ~2008=11, ~2671=9, ~94=8...(13) HB2 TYR 59 + HG LEU 45 OK 41 73 - 56 - ~93=12, ~2008=11, ~2671=9, ~94=8...(13) HD2 ARG 52 + HG LEU 245 OK 15 82 - 19 - 2132/3.0=7, ~2127=5, 2130/3.0=2, ~447=2 HD2 ARG 52 + HG LEU 45 OK 15 82 - 18 - 2132/3.0=7, ~2127=4, 2130/3.0=2, ~447=1 HD2 ARG 58 - HG LEU 245 poor 9 61 - 14 - 1395/4.3=3, ~1997=2, ~1691=2, ~1689=2...(6) HD2 ARG 58 - HG LEU 45 poor 9 61 - 14 - 1395/3.7=3, ~1997=2, ~1691=2, ~1689=2...(6) HB2 HIS 75 - HG LEU 45 lone 4 82 - 5 - 4.0/2592=2, 2619/5.8=1 HB2 HIS 75 - HG LEU 245 lone 4 82 - 5 - 4.0/2592=2, 2619/6.2=1 HD2 ARG 94 - HG LEU 245 lone 2 82 - 3 - HD2 ARG 94 - HG LEU 45 lone 2 82 - 3 - HG SER 63 - HG LEU 245 lone 2 82 - 3 - HG SER 63 - HG LEU 45 lone 2 82 - 3 - HE3 LYS 76 - HG LEU 245 lone 2 82 - 2 - HE3 LYS 76 - HG LEU 45 lone 2 82 - 2 - HB3 HIS 69 - HG LEU 245 lone 1 73 - 2 - HB3 HIS 69 - HG LEU 45 lone 1 73 - 2 - HE3 LYS 67 - HG LEU 45 lone 1 76 - 1 - HE3 LYS 67 - HG LEU 245 lone 1 76 - 1 - HE3 LYS 80 - HG LEU 245 lone 1 65 - 1 - HE3 LYS 80 - HG LEU 45 lone 1 65 - 1 - Peak 823 from c13no.peaks (3.71, 1.68, 26.01 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.94: * HA LYS 76 + HG3 LYS 76 OK 81 81 - 100 - 4.1=100 HA LYS 76 + HG3 LYS 276 OK 67 81 - 83 - 827/1.8=19, 3.0/1922=14, 2683/2.9=14, 640/2.9=11...(26) Peak 824 from c13no.peaks (2.98, 1.63, 25.98 ppm; 3.97 A): 1 out of 22 assignments used, quality = 0.98: * HE3 LYS 67 + HG2 LYS 67 OK 98 98 - 100 - 3.7=100 HE3 LYS 67 - HG2 LYS 267 OK 23 98 - 24 - 3.7/1241=6, 4.9/825=4, 6.9/565=4, 6.5/1235=3...(6) HB3 HIS 69 - HG2 LYS 67 OK 12 79 - 15 - 7.1/857=3, 9.0/1237=2, 1943/8.0=2, 2176/7.0=2...(7) HB3 HIS 69 - HG2 LYS 267 OK 11 79 - 14 - 7.1/857=3, 1229/4.0=2, 1943/7.9=2, 2176/7.0=2...(7) HB2 HIS 75 - HG2 LYS 267 lone 8 97 - 8 - 2619/4.0=2 HB2 HIS 75 - HG2 LYS 67 lone 8 97 - 8 - 2619/4.1=2 HG SER 63 - HG2 LYS 267 lone 6 97 - 7 - 4.0/826=1 HG SER 63 - HG2 LYS 67 lone 6 97 - 7 - 4.0/826=1 HD2 ARG 94 - HG2 LYS 67 lone 5 96 - 5 - 6.3/60=2 HD2 ARG 94 - HG2 LYS 267 lone 5 96 - 5 - 6.3/60=2 HE3 LYS 80 - HG2 LYS 67 lone 4 94 - 4 - HE3 LYS 80 - HG2 LYS 267 lone 4 94 - 4 - HE3 LYS 76 - HG2 LYS 267 lone 3 96 - 3 - HE3 LYS 76 - HG2 LYS 67 lone 3 96 - 3 - HB2 TYR 59 - HG2 LYS 267 lone 2 79 - 2 - HB2 TYR 59 - HG2 LYS 67 lone 2 79 - 2 - HD2 ARG 52 - HG2 LYS 267 lone 2 96 - 2 - HD2 ARG 52 - HG2 LYS 67 lone 2 96 - 2 - HD2 ARG 58 - HG2 LYS 267 lone 1 62 - 1 - HD2 ARG 58 - HG2 LYS 67 lone 1 62 - 1 - HD3 ARG 52 - HG2 LYS 267 lone 0 62 - 1 - HD3 ARG 52 - HG2 LYS 67 lone 0 62 - 1 - Peak 825 from c13no.peaks (1.89, 1.63, 25.96 ppm; 3.09 A): 1 out of 30 assignments used, quality = 0.95: * HB3 LYS 67 + HG2 LYS 67 OK 95 95 - 100 - 2.9=100 HB3 LYS 67 - HG2 LYS 267 OK 40 95 - 42 - 3.9/565=6, 3.0/1235=5, 1237=5, 2.9/1241=5...(20) HB3 LEU 66 - HG2 LYS 267 OK 17 73 - 24 - 4.2/565=6, 4.1/725=3, 562/4.6=2, 1233/4.0=2...(7) HB3 LEU 66 - HG2 LYS 67 OK 17 73 - 24 - 4.2/565=6, 8.2=5, 4.1/725=4, 6.0/1235=3...(7) HB3 HIS 75 - HG2 LYS 267 lone 4 97 - 4 - HB3 HIS 75 - HG2 LYS 67 lone 4 97 - 4 - HB3 ARG 71 - HG2 LYS 267 lone 4 68 - 6 - HB3 ARG 94 - HG2 LYS 67 lone 4 75 - 5 - 4.6/60=1 HB3 ARG 94 - HG2 LYS 267 lone 3 75 - 5 - 4.6/60=1 HB3 ARG 71 - HG2 LYS 67 lone 3 68 - 5 - HB3 LYS 80 - HG2 LYS 67 lone 2 61 - 4 - HB2 LYS 80 - HG2 LYS 67 lone 2 61 - 4 - HB3 LYS 80 - HG2 LYS 267 lone 2 61 - 4 - HB2 LYS 80 - HG2 LYS 267 lone 2 61 - 4 - HB3 LYS 76 - HG2 LYS 267 lone 2 91 - 2 - HB3 LYS 76 - HG2 LYS 67 lone 2 91 - 2 - HB2 GLU 40 - HG2 LYS 267 lone 1 94 - 1 - HB2 GLU 40 - HG2 LYS 67 lone 1 94 - 1 - HB2 ARG 78 - HG2 LYS 267 lone 1 97 - 1 - HB2 ARG 78 - HG2 LYS 67 lone 1 97 - 1 - HB VAL 102 - HG2 LYS 267 lone 1 97 - 1 - HB VAL 102 - HG2 LYS 67 lone 1 97 - 1 - HB3 LYS 77 - HG2 LYS 67 lone 1 77 - 1 - HB3 LYS 77 - HG2 LYS 267 lone 1 77 - 1 - HB3 LYS 73 - HG2 LYS 267 lone 1 71 - 1 - HB3 LYS 73 - HG2 LYS 67 lone 1 71 - 1 - HB3 GLU 85 - HG2 LYS 267 lone 0 87 - 0 - HB3 GLU 85 - HG2 LYS 67 lone 0 87 - 0 - HG3 PRO 37 - HG2 LYS 67 lone 0 61 - 0 - HG3 PRO 37 - HG2 LYS 267 lone 0 61 - 0 - Peak 826 from c13no.peaks (3.78, 1.63, 26.05 ppm; 3.99 A): 2 out of 12 assignments used, quality = 0.98: * HA LYS 67 + HG2 LYS 67 OK 93 97 - 97 - 4.1=90, 162/1.8=16, 3.0/565=15, 3.0/1237=12...(19) HA LYS 67 + HG2 LYS 267 OK 67 97 - 70 - 1235=15, 3.0/565=13, 162/1.8=11, 1984/4.6=8...(21) HA THR 68 - HG2 LYS 67 OK 38 65 - 58 - 6.5=23, 3.0/857=10, 4.8/1235=8, 5.8/565=7...(11) HA THR 68 - HG2 LYS 267 OK 28 65 - 42 - 3.0/857=7, 5.8/565=6, 4.8/1235=6, 1894/5.5=4...(16) HA SER 63 - HG2 LYS 267 OK 17 71 - 25 - 1977/4.6=5, 2383/7.6=2, 2708/7.6=2, 830/1.8=2...(10) HA SER 63 - HG2 LYS 67 OK 17 71 - 23 - 1977/5.0=4, 2383/7.7=2, 2708/7.7=2, 830/1.8=2...(10) HA PHE 70 - HG2 LYS 267 OK 13 83 - 16 - 1514/7.9=2, 830/1.8=2, 1414/2.9=1, 563/4.6=1...(6) HA PHE 70 - HG2 LYS 67 OK 12 83 - 15 - 1514/8.0=2, 830/1.8=2, 1414/2.9=1, ~2453=1...(6) HB3 SER 63 - HG2 LYS 267 OK 11 100 - 11 - 830/1.8=1, ~1965=1 HB3 SER 63 - HG2 LYS 67 OK 11 100 - 11 - 830/1.8=1, ~1965=1 HD2 PRO 46 - HG2 LYS 267 lone 9 100 - 9 - 2064/7.1=1, 956=1, 1.8/2549=1 HD2 PRO 46 - HG2 LYS 67 lone 8 100 - 8 - 2064/7.4=1, 956=1, 1.8/2549=1 Peak 827 from c13no.peaks (3.71, 1.50, 26.00 ppm; 3.93 A): 2 out of 2 assignments used, quality = 0.92: * HA LYS 76 + HG2 LYS 76 OK 78 82 - 95 - 4.1=85, 3.0/1925=14, 2683/3.0=13, 169/1.8=11...(19) HA LYS 76 + HG2 LYS 276 OK 63 82 - 76 - 170=21, 823/1.8=15, 3.0/1925=13, 2683/2.9=11...(22) Peak 828 from c13no.peaks (1.68, 1.50, 25.97 ppm; 2.74 A): 2 out of 14 assignments used, quality = 1.00: * HG3 LYS 76 + HG2 LYS 76 OK 99 99 - 100 - 1.8=100 HD3 LYS 76 + HG2 LYS 76 OK 82 96 - 85 - 3.0=80, 1.8/829=8, 5.0/827=4, 645/3.0=3...(9) HG3 LYS 76 - HG2 LYS 276 OK 24 99 - 25 - 4.1/827=4, 823/4.1=4, 1922/4.6=4, 4.8/1925=3...(9) HD3 LYS 76 - HG2 LYS 276 OK 17 96 - 18 - 5.0/827=3, 1.8/829=2, 6.1/1925=2, 169/4.1=2...(8) HG3 LYS 73 - HG2 LYS 276 lone 3 90 - 3 - HG3 LYS 73 - HG2 LYS 76 lone 3 90 - 3 - HD3 LYS 80 - HG2 LYS 276 lone 1 65 - 2 - HG2 ARG 71 - HG2 LYS 276 lone 1 96 - 1 - HD3 LYS 80 - HG2 LYS 76 lone 1 65 - 2 - HD3 LYS 67 - HG2 LYS 276 lone 1 87 - 1 - HG2 ARG 71 - HG2 LYS 76 lone 1 96 - 1 - HD3 LYS 67 - HG2 LYS 76 lone 1 87 - 1 - HB2 LEU 54 - HG2 LYS 276 lone 1 93 - 1 - HB2 LEU 54 - HG2 LYS 76 lone 1 93 - 1 - Peak 829 from c13no.peaks (1.64, 1.49, 26.00 ppm; 2.75 A): 2 out of 16 assignments used, quality = 0.96: * HG2 LYS 67 + HG3 LYS 67 OK 86 86 - 100 - 1.8=100 HD2 LYS 76 + HG2 LYS 76 OK 71 83 - 86 - 3.0=81, 1.8/828=9, 2683/4.1=5, 2680/4.8=4...(9) HG2 LYS 67 - HG3 LYS 267 OK 24 86 - 29 - 1241=7, 565/4.6=4, 825/2.9=4, ~1241=3...(11) HD2 LYS 76 - HG2 LYS 276 OK 19 83 - 23 - 2683/4.1=4, 2680/4.6=4, 5.0/170=3, 1.8/828=2...(10) HB2 PRO 46 - HG3 LYS 267 lone 3 82 - 3 - HB2 PRO 46 - HG3 LYS 67 lone 3 82 - 3 - HD2 LYS 76 - HG3 LYS 267 lone 2 83 - 2 - HD2 LYS 76 - HG3 LYS 67 lone 2 83 - 2 - HB2 PRO 46 - HG2 LYS 276 lone 1 82 - 1 - HB2 PRO 46 - HG2 LYS 76 lone 1 82 - 1 - HG2 LYS 67 - HG2 LYS 276 lone 1 86 - 1 - HG2 LYS 67 - HG2 LYS 76 lone 1 86 - 1 - HB2 ARG 52 - HG2 LYS 76 lone 0 46 - 0 - HB2 ARG 52 - HG2 LYS 276 lone 0 46 - 0 - HB2 ARG 52 - HG3 LYS 67 lone 0 46 - 0 - HB2 ARG 52 - HG3 LYS 267 lone 0 46 - 0 - Peak 830 from c13no.peaks (3.78, 1.47, 26.06 ppm; 3.75 A): 2 out of 12 assignments used, quality = 0.94: * HA LYS 67 + HG3 LYS 67 OK 86 96 - 89 - 4.1=75, 1235/1.8=15, 3.0/1928=10, ~565=8...(15) HA LYS 67 + HG3 LYS 267 OK 60 96 - 63 - 162=12, 1235/1.8=11, 3.0/1928=9, ~565=7...(19) HA THR 68 - HG3 LYS 67 OK 32 65 - 49 - 6.5=20, 4.8/162=6, ~857=6, 5.8/1928=5...(10) HA THR 68 - HG3 LYS 267 OK 22 65 - 33 - 5.8/1928=4, ~857=4, 4.8/162=4, 3.0/995=3...(13) HA SER 63 - HG3 LYS 267 OK 14 70 - 20 - 1977/4.6=4, 2383/7.6=2, 2708/7.6=2, 826/1.8=2...(8) HA SER 63 - HG3 LYS 67 OK 13 70 - 18 - 1977/5.0=4, 2383/7.7=2, 2708/7.7=2, 826/1.8=2...(7) HA PHE 70 - HG3 LYS 267 OK 11 82 - 13 - 1514/7.9=1, 826/1.8=1, 1414/2.9=1, 5.6/138=1...(6) HA PHE 70 - HG3 LYS 67 OK 11 82 - 13 - 1514/8.0=1, 5.6/138=1, 826/1.8=1, 1414/2.9=1 HB3 SER 63 - HG3 LYS 267 lone 9 100 - 9 - 826/1.8=1 HB3 SER 63 - HG3 LYS 67 lone 9 100 - 9 - 826/1.8=1 HD2 PRO 46 - HG3 LYS 267 lone 6 100 - 6 - 2064/7.1=1, 956/1.8=1 HD2 PRO 46 - HG3 LYS 67 lone 6 100 - 6 - 956/1.8=1 Peak 833 from c13no.peaks (1.31, 0.64, 25.68 ppm; 3.56 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 45 + QD2 LEU 45 OK 100 100 - 100 - 2.1=100 HG LEU 45 + QD2 LEU 245 OK 76 100 - 76 - 816/2.1=15, 2.1/834=14, 3.0/1994=12, ~816=8...(22) HB3 LEU 50 - QD2 LEU 245 OK 30 100 - 30 - 5.6/1998=5, 5.6/2095=5, 2465/3.1=3, 1011/3.1=3...(9) HB3 LEU 50 - QD2 LEU 45 OK 29 100 - 29 - 5.6/1998=5, 5.6/2095=5, 2465/3.1=3, 1011/3.1=3...(9) HB3 ARG 58 - QD2 LEU 245 OK 17 86 - 19 - 6.7/2008=3, 376/3.9=2, 8.5/281=2, 6.6/1996=1...(10) HB3 ARG 58 - QD2 LEU 45 OK 16 86 - 18 - 6.7/2008=3, 376/4.0=2, 8.5/281=2, 6.6/1996=1...(9) HG13 ILE 61 - QD2 LEU 245 lone 5 95 - 6 - 4.1/2000=2 HG13 ILE 61 - QD2 LEU 45 lone 5 95 - 5 - 4.1/2000=2 HG2 ARG 94 - QD2 LEU 245 lone 1 75 - 2 - HG2 ARG 94 - QD2 LEU 45 lone 1 75 - 2 - Peak 834 from c13no.peaks (0.58, 0.64, 25.68 ppm; 2.45 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD2 LEU 45 OK 100 100 - 100 - 2.1=100 QD1 LEU 45 - QD2 LEU 245 OK 43 100 - 43 - 816/2.1=6, 3.1/1994=5, 379/3.9=5, 2.1/833=4...(19) Peak 835 from c13no.peaks (4.14, 3.85, 66.75 ppm; 3.46 A): 2 out of 22 assignments used, quality = 0.97: * HB THR 64 + HA THR 64 OK 95 95 - 100 - 3.0=100 HB THR 64 + HA THR 264 OK 43 95 - 46 - 810=9, 2.1/837=9, 2037/3.6=6, 811/3.2=6...(14) HA LEU 54 - HA THR 64 OK 14 96 - 15 - 3.0/1881=7, 3.0/1880=3, 6.1/1882=1 HA LEU 54 - HA THR 264 OK 13 96 - 14 - 3.0/1881=6, 3.0/1880=3, 6.1/1882=1 HA LEU 50 - HA THR 264 poor 9 86 - 11 - 3.9/1680=3, 3.6/2033=1, 414/3.6=1 HA LEU 50 - HA THR 64 poor 9 86 - 10 - 3.9/1680=3, 3.6/2033=1, 414/3.6=1 HA ALA 55 - HA THR 64 lone 7 97 - 8 - 6.1/1881=3, 6.1/1880=1 HA ALA 55 - HA THR 264 lone 7 97 - 8 - 6.1/1881=3, 6.1/1880=1 HB THR 68 - HA THR 64 lone 7 95 - 7 - 6.0/2630=2 HB THR 68 - HA THR 264 lone 7 95 - 7 - 6.0/2630=2 HA GLN 81 - HA THR 64 lone 6 95 - 6 - 2.9/1893=1, 3.6/1497=1 HA GLN 81 - HA THR 264 lone 6 95 - 6 - 2.9/1893=1, 3.6/1497=1 HA LYS 80 - HA THR 64 lone 6 92 - 6 - 3.6/1893=1 HA LYS 80 - HA THR 264 lone 6 92 - 6 - 3.6/1893=1 HA ARG 78 - HA THR 64 lone 3 86 - 3 - HA ARG 78 - HA THR 264 lone 3 86 - 3 - HA HIS 75 - HA THR 264 lone 2 55 - 4 - 3.0/2631=1, 3.0/1880=1 HA HIS 75 - HA THR 64 lone 2 55 - 4 - 3.0/2631=1, 3.0/1880=1 HA GLU 91 - HA THR 264 lone 1 97 - 1 - HA GLU 91 - HA THR 64 lone 1 97 - 1 - HA GLU 93 - HA THR 264 lone 1 55 - 2 - HA GLU 93 - HA THR 64 lone 1 55 - 2 - Peak 837 from c13no.peaks (1.17, 3.85, 66.78 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.97: * QG2 THR 64 + HA THR 64 OK 97 97 - 100 - 3.2=100 QG2 THR 64 - HA THR 264 OK 34 97 - 36 - 421/3.6=6, 242/3.0=6, 2.1/810=6, 811/3.0=5...(14) Peak 838 from c13no.peaks (3.06, 1.67, 25.40 ppm; 4.38 A): 1 out of 8 assignments used, quality = 0.97: * HE3 LYS 73 + HG3 LYS 73 OK 97 97 - 100 - 3.6=100 HE3 LYS 73 - HG3 LYS 273 OK 27 97 - 28 - 3.0/839=8, 5.9/1439=5, 713/3.0=5, 5.1/2700=4...(7) HB3 PHE 41 - HG3 LYS 73 lone 2 99 - 2 - HB3 PHE 41 - HG3 LYS 273 lone 2 99 - 2 - HB3 TYR 87 - HG3 LYS 273 lone 1 94 - 1 - HB3 TYR 87 - HG3 LYS 73 lone 1 94 - 1 - HB2 TYR 101 - HG3 LYS 273 lone 1 98 - 1 - HB2 TYR 101 - HG3 LYS 73 lone 1 98 - 1 - Peak 839 from c13no.peaks (1.77, 1.67, 25.40 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 73 + HG3 LYS 73 OK 100 100 - 100 - 3.0=100 HD3 LYS 73 - HG3 LYS 273 OK 25 100 - 25 - 1436/2.9=4, 2699/4.0=4, 3.0/838=3, 3.8/2700=3...(10) HB3 LEU 82 - HG3 LYS 273 lone 1 91 - 1 - HB3 LEU 82 - HG3 LYS 73 lone 1 91 - 1 - HG LEU 82 - HG3 LYS 273 lone 0 78 - 1 - HG LEU 82 - HG3 LYS 73 lone 0 78 - 1 - Peak 840 from c13no.peaks (0.93, 1.63, 25.40 ppm; 3.35 A): 0 out of 0 assignments used, low quality = 0.00: Peak 841 from c13no.peaks (0.87, 1.63, 25.40 ppm; 4.37 A): 0 out of 0 assignments used, low quality = 0.00: Peak 844 from c13no.peaks (4.03, 1.42, 25.29 ppm; 3.97 A): 2 out of 6 assignments used, quality = 0.99: * HA LYS 77 + HG2 LYS 77 OK 97 100 - 97 - 4.1=93, 2692/1.8=24, 2691/3.0=11, ~830=11...(14) HA LYS 77 + HG2 LYS 277 OK 56 100 - 56 - 2692/1.8=13, 2688=9, ~830=7, 3.0/1932=7...(15) HA LYS 73 - HG2 LYS 277 OK 31 100 - 31 - 2187=16, 2702/1.8=5, 2184/7.8=4, 825/4.9=3...(6) HA LYS 73 - HG2 LYS 77 OK 27 100 - 28 - 2187=14, 2702/1.8=5, 2184/7.8=3, 1440/3.0=2...(6) HA3 GLY 97 - HG2 LYS 277 lone 2 79 - 2 - HA3 GLY 97 - HG2 LYS 77 lone 2 79 - 2 - Peak 845 from c13no.peaks (1.42, 1.42, 25.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 77 + HG2 LYS 77 OK 100 100 - 100 Peak 848 from c13no.peaks (4.15, 0.98, 25.27 ppm; 4.01 A): 4 out of 20 assignments used, quality = 1.00: * HA LEU 54 + QD1 LEU 54 OK 95 95 - 100 - 3.9=100 HA LEU 54 + QD1 LEU 254 OK 83 95 - 88 - 1354=17, 3.0/1352=16, 3.0/522=14, 3.9/908=12...(26) HA ALA 55 + QD1 LEU 54 OK 63 97 - 65 - 6.3=26, ~2134=8, ~799=7, ~803=7...(16) HA ALA 55 + QD1 LEU 254 OK 62 97 - 64 - ~2134=8, ~799=7, 2517/2.1=7, 6.1/526=6...(20) HB THR 64 - QD1 LEU 54 OK 13 94 - 14 - ~1881=4, ~1880=2, 2040/7.1=2, 2517/2.1=1...(7) HA GLN 81 - QD1 LEU 254 OK 13 100 - 13 - 1354=3, ~516=2, 1355/2.1=2, 755/2.1=2 HA GLN 81 - QD1 LEU 54 OK 13 100 - 13 - 1354=3, ~516=2, 1355/2.1=2, 755/2.1=2 HB THR 64 - QD1 LEU 254 OK 13 94 - 14 - ~1881=4, ~1880=2, 2517/2.1=1, 4.7/425=1...(6) HA LYS 80 - QD1 LEU 54 lone 8 88 - 9 - ~552=2, 755/2.1=1, ~549=1 HA LYS 80 - QD1 LEU 254 lone 8 88 - 9 - ~552=2, 755/2.1=1, ~549=1 HA ARG 78 - QD1 LEU 54 lone 5 80 - 6 - ~774=2 HA LEU 50 - QD1 LEU 254 lone 5 97 - 5 - 2135/5.0=1 HA ARG 78 - QD1 LEU 254 lone 5 80 - 6 - ~774=1 HA LEU 50 - QD1 LEU 54 lone 5 97 - 5 - 2135/4.9=1 HA GLU 91 - QD1 LEU 254 lone 3 99 - 3 - HA GLU 91 - QD1 LEU 54 lone 3 99 - 3 - HB THR 68 - QD1 LEU 54 lone 3 94 - 3 - HB THR 68 - QD1 LEU 254 lone 3 94 - 3 - HA GLU 93 - QD1 LEU 254 lone 2 75 - 3 - HA GLU 93 - QD1 LEU 54 lone 2 75 - 3 - Peak 849 from c13no.peaks (0.98, 0.98, 25.23 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 54 + QD1 LEU 54 OK 99 99 - 100 Peak 850 from c13no.peaks (0.88, 0.98, 25.45 ppm; 2.51 A): 2 out of 10 assignments used, quality = 0.92: * QD2 LEU 54 + QD1 LEU 54 OK 83 83 - 100 - 2.1=100 QD2 LEU 54 + QD1 LEU 254 OK 54 83 - 65 - 908=13, 2.1/756=8, 2516/2.1=7, 907/3.1=7...(28) QD2 LEU 82 - QD1 LEU 54 lone 4 71 - 5 - 2529/2.1=1 QD2 LEU 82 - QD1 LEU 254 lone 4 71 - 5 - 2529/2.1=1 QG1 VAL 102 - QD1 LEU 254 lone 2 83 - 3 - QG1 VAL 102 - QD1 LEU 54 lone 2 83 - 2 - QG2 VAL 102 - QD1 LEU 254 lone 2 80 - 3 - QG2 VAL 102 - QD1 LEU 54 lone 2 80 - 3 - HB2 LEU 45 - QD1 LEU 254 lone 1 78 - 1 - HB2 LEU 45 - QD1 LEU 54 lone 1 78 - 1 - Peak 851 from c13no.peaks (0.63, 0.91, 25.26 ppm; 2.87 A): 0 out of 0 assignments used, low quality = 0.00: Peak 856 from c13no.peaks (3.80, 3.80, 66.50 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HA THR 68 + HA THR 68 OK 91 91 - 100 Peak 857 from c13no.peaks (1.22, 3.80, 66.53 ppm; 3.21 A): 1 out of 6 assignments used, quality = 0.98: * QG2 THR 68 + HA THR 68 OK 98 98 - 100 - 3.2=100 QG2 THR 68 - HA THR 268 OK 45 98 - 46 - 19=7, 850/3.0=6, 489/3.6=6, 2.1/1890=5...(15) HB2 LEU 50 - HA THR 268 OK 11 97 - 11 - 787/3.0=2, 5.6/1889=1, 850/3.0=1 HB2 LEU 50 - HA THR 68 OK 11 97 - 11 - 787/3.0=2, 5.6/1889=1, 850/3.0=1 HB3 LEU 45 - HA THR 268 lone 5 59 - 9 - 4.8/1888=2 HB3 LEU 45 - HA THR 68 lone 5 59 - 8 - 4.8/1888=2 Peak 858 from c13no.peaks (3.61, 1.95, 25.01 ppm; 4.05 A): 0 out of 0 assignments used, low quality = 0.00: Peak 859 from c13no.peaks (3.51, 1.95, 24.98 ppm; 3.77 A): 0 out of 0 assignments used, low quality = 0.00: Peak 860 from c13no.peaks (1.96, 1.92, 25.03 ppm; 2.82 A): 0 out of 0 assignments used, low quality = 0.00: Peak 861 from c13no.peaks (1.84, 1.95, 25.00 ppm; 2.55 A): 0 out of 0 assignments used, low quality = 0.00: Peak 862 from c13no.peaks (3.61, 1.87, 25.03 ppm; 4.06 A): 0 out of 0 assignments used, low quality = 0.00: Peak 863 from c13no.peaks (3.51, 1.86, 25.00 ppm; 3.92 A): 0 out of 0 assignments used, low quality = 0.00: Peak 864 from c13no.peaks (1.96, 1.86, 25.00 ppm; 2.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 865 from c13no.peaks (1.84, 1.87, 24.98 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 866 from c13no.peaks (4.13, 1.48, 25.07 ppm; 4.09 A): 3 out of 40 assignments used, quality = 0.95: HA LYS 80 + HG3 LYS 80 OK 76 76 - 100 - 3.9=100 * HA LYS 80 + HG2 LYS 80 OK 69 69 - 100 - 3.9=100 HA LYS 80 + HG3 LYS 280 OK 39 76 - 52 - 2204/4.9=6, 218/3.0=6, 3.0/2206=5, 2585=5...(17) HA LYS 80 - HG2 LYS 280 OK 35 69 - 51 - 2204/4.9=6, 218/3.0=6, 2580/5.4=5, 3.0/2206=5...(17) HA GLN 81 - HG3 LYS 80 OK 31 69 - 45 - 6.6=23, 2.9/515=7, ~511=4, ~515=4...(12) HA GLN 81 - HG2 LYS 80 OK 27 61 - 44 - 6.6=23, 2.9/515=6, ~515=4, ~511=4...(12) HA GLN 81 - HG3 LYS 280 OK 15 69 - 22 - 2.9/515=3, 6.5/2206=2, 509/5.4=2, ~515=2...(10) HA GLN 81 - HG2 LYS 280 OK 13 61 - 22 - 2.9/515=3, 509/5.4=2, ~515=2, 2589/6.9=2...(10) HA ARG 78 - HG3 LYS 280 poor 8 73 - 11 - 541/4.9=2, 6.8/2206=2, 3.6/588=2 HA ARG 78 - HG3 LYS 80 poor 7 73 - 10 - 6.8/2206=3, 3.6/588=2, 655/2.9=1, 655/2.9=1 HA ARG 78 - HG2 LYS 280 poor 7 66 - 11 - 541/4.9=2, 3.6/588=2, 6.8/2206=2 HA ARG 78 - HG2 LYS 80 poor 7 66 - 10 - 541/4.6=3, 3.6/588=2, 655/2.9=1, 655/2.9=1 HA LEU 54 - HG3 LYS 80 lone 6 78 - 8 - 3.0/870=2, ~870=2, 4.3/871=1 HA LEU 54 - HG3 LYS 280 lone 6 78 - 7 - 3.0/870=2, ~870=2, 4.3/871=1 HA LEU 54 - HG2 LYS 80 lone 6 70 - 8 - 3.0/870=2, ~870=2, 4.3/871=1 HA LEU 54 - HG2 LYS 280 lone 5 70 - 7 - 3.0/870=2, ~870=2, 4.3/871=1 HB THR 68 - HG3 LYS 80 lone 5 78 - 6 - 2170/4.6=1 HB THR 68 - HG3 LYS 280 lone 4 78 - 6 - HB THR 68 - HG2 LYS 80 lone 4 70 - 6 - 2170/4.6=1 HB THR 68 - HG2 LYS 280 lone 4 70 - 6 - HB THR 64 - HG3 LYS 80 lone 4 78 - 5 - 2305/4.8=1, 2170/4.6=1 HB THR 64 - HG2 LYS 80 lone 3 70 - 5 - 2305/4.8=1, 2170/4.6=1 HB THR 64 - HG3 LYS 280 lone 3 78 - 4 - HA HIS 75 - HG3 LYS 280 lone 3 52 - 7 - 4.7/217=1 HA HIS 75 - HG3 LYS 80 lone 3 52 - 7 - 4.7/217=1 HB THR 64 - HG2 LYS 280 lone 3 70 - 4 - HA HIS 75 - HG2 LYS 280 lone 3 46 - 6 - HA HIS 75 - HG2 LYS 80 lone 3 46 - 6 - HA ALA 55 - HG3 LYS 80 lone 3 77 - 3 - HA GLU 91 - HG3 LYS 280 lone 3 74 - 4 - HA GLU 91 - HG3 LYS 80 lone 2 74 - 3 - HA ALA 55 - HG3 LYS 280 lone 2 77 - 3 - HA GLU 91 - HG2 LYS 280 lone 2 67 - 4 - HA ALA 55 - HG2 LYS 80 lone 2 69 - 3 - HA GLU 91 - HG2 LYS 80 lone 2 67 - 3 - HA ALA 55 - HG2 LYS 280 lone 2 69 - 3 - HA LEU 50 - HG3 LYS 280 lone 1 55 - 2 - HA LEU 50 - HG3 LYS 80 lone 1 55 - 2 - HA LEU 50 - HG2 LYS 280 lone 1 49 - 2 - HA LEU 50 - HG2 LYS 80 lone 1 49 - 2 - Peak 867 from c13no.peaks (4.30, 1.47, 25.07 ppm; 4.10 A): 4 out of 20 assignments used, quality = 0.48: HA LEU 82 + HG3 LYS 80 OK 17 80 - 22 - 3.0/871=4, 727/3.0=4, 3.7/871=4, 5.7/515=3 HA LEU 82 + HG2 LYS 80 OK 17 80 - 21 - 727/3.0=4, 3.0/871=4, 3.7/871=4, 5.7/515=3 HA LEU 82 + HG3 LYS 280 OK 13 80 - 16 - 3.0/871=3, 3.7/871=3, 727/3.0=3, ~871=2...(6) HA LEU 82 + HG2 LYS 280 OK 13 80 - 16 - 3.7/871=3, 3.0/871=3, 727/3.0=3, ~871=2...(6) HA GLU 40 - HG2 LYS 80 poor 10 84 - 12 - 279=3, 279/1.8=3, 727/3.0=2, 279/3.0=2 HA GLU 40 - HG3 LYS 80 poor 10 83 - 12 - 279=3, 279/1.8=3, 727/3.0=2, 279/3.0=2 HA GLU 40 - HG2 LYS 280 poor 10 84 - 12 - 279=3, 279/1.8=3, 727/3.0=2, 279/3.0=2 HA GLU 40 - HG3 LYS 280 poor 10 83 - 12 - 279=3, 279/1.8=3, 727/3.0=2, 279/3.0=2 HA ALA 96 - HG2 LYS 280 lone 5 84 - 6 - 727/3.0=1, ~130=1 HA ALA 96 - HG2 LYS 80 lone 5 84 - 5 - 727/3.0=1, ~130=1 HA ALA 96 - HG3 LYS 280 lone 5 83 - 5 - 727/3.0=1, ~130=1 HA ALA 96 - HG3 LYS 80 lone 4 83 - 5 - 727/3.0=1, ~130=1 HA ALA 39 - HG2 LYS 80 lone 4 86 - 4 - 5.4/279=1 HA ALA 39 - HG3 LYS 80 lone 4 85 - 4 - 5.4/279=2 HA ALA 39 - HG2 LYS 280 lone 3 86 - 4 - 5.4/279=1 HA ALA 39 - HG3 LYS 280 lone 3 85 - 4 - 5.4/279=1 HA VAL 102 - HG2 LYS 80 lone 2 75 - 3 - HA VAL 102 - HG3 LYS 80 lone 2 74 - 3 - HA VAL 102 - HG2 LYS 280 lone 2 75 - 3 - HA VAL 102 - HG3 LYS 280 lone 2 74 - 3 - Peak 868 from c13no.peaks (4.26, 1.47, 25.06 ppm; 3.88 A): 0 out of 28 assignments used, low quality = 0.00: HA LEU 82 - HG2 LYS 80 poor 7 46 - 15 - 3.0/871=4, 3.7/871=3, 5.7/515=3, ~871=2 HA LEU 82 - HG3 LYS 80 poor 7 45 - 16 - 3.0/871=4, 3.7/871=4, 5.7/515=3, ~871=2 HA LEU 82 - HG2 LYS 280 poor 5 46 - 12 - 3.7/871=3, 3.0/871=3, ~871=2, 5.7/515=1 HA LEU 82 - HG3 LYS 280 poor 5 45 - 12 - 3.0/871=3, 3.7/871=3, ~871=2, 5.7/515=1 HA HIS 69 - HG2 LYS 80 lone 4 79 - 5 - 2458/4.6=2 HA HIS 69 - HG2 LYS 280 lone 3 79 - 4 - 2458/4.9=2 HA HIS 69 - HG3 LYS 80 lone 3 76 - 5 - 2458/4.6=2 HA HIS 69 - HG3 LYS 280 lone 3 76 - 4 - 2458/4.9=2 HA GLN 89 - HG2 LYS 280 lone 2 51 - 5 - 2339=1 HA GLN 89 - HG2 LYS 80 lone 2 51 - 4 - 2339=1 HA GLN 89 - HG3 LYS 280 lone 2 49 - 5 - 2339=1 HA GLN 89 - HG3 LYS 80 lone 2 49 - 4 - HA ALA 95 - HG2 LYS 280 lone 1 44 - 3 - HA ALA 95 - HG2 LYS 80 lone 1 44 - 3 - HA VAL 84 - HG2 LYS 80 lone 1 66 - 2 - HA VAL 84 - HG3 LYS 80 lone 1 64 - 2 - HA ALA 95 - HG3 LYS 280 lone 1 43 - 3 - HA ALA 95 - HG3 LYS 80 lone 1 43 - 3 - HA VAL 102 - HG2 LYS 80 lone 1 56 - 2 - HA VAL 84 - HG2 LYS 280 lone 1 66 - 1 - HA PRO 43 - HG2 LYS 80 lone 1 85 - 1 - HA VAL 84 - HG3 LYS 280 lone 1 64 - 2 - HA VAL 102 - HG2 LYS 280 lone 1 56 - 2 - HA PRO 43 - HG2 LYS 280 lone 1 85 - 1 - HA VAL 102 - HG3 LYS 80 lone 1 54 - 2 - HA PRO 43 - HG3 LYS 80 lone 1 83 - 1 - HA VAL 102 - HG3 LYS 280 lone 1 54 - 2 - HA PRO 43 - HG3 LYS 280 lone 1 83 - 1 - Peak 869 from c13no.peaks (2.99, 1.49, 25.08 ppm; 4.02 A): 2 out of 32 assignments used, quality = 0.89: * HE3 LYS 80 + HG3 LYS 80 OK 71 71 - 100 - 3.6=100 HE3 LYS 80 + HG2 LYS 80 OK 61 61 - 100 - 3.6=100 HE3 LYS 80 - HG3 LYS 280 poor 9 71 - 13 - 216/3.9=4, 7.1/2206=2, 6.0/2585=1, 730/3.0=1 HE3 LYS 80 - HG2 LYS 280 poor 8 61 - 12 - 216/3.9=4, 7.1/2206=1, 6.0/2585=1, 730/3.0=1 HB2 HIS 75 - HG3 LYS 280 lone 3 50 - 5 - 4.0/217=1 HB2 HIS 75 - HG3 LYS 80 lone 3 50 - 5 - 4.0/217=1 HE3 LYS 67 - HG3 LYS 80 lone 3 66 - 4 - HE3 LYS 67 - HG3 LYS 280 lone 2 66 - 4 - HE3 LYS 67 - HG2 LYS 80 lone 2 57 - 4 - HE3 LYS 67 - HG2 LYS 280 lone 2 57 - 4 - HB2 HIS 75 - HG2 LYS 280 lone 2 43 - 5 - 4.0/217=1 HB2 HIS 75 - HG2 LYS 80 lone 2 43 - 5 - 4.0/217=1 HD2 ARG 94 - HG3 LYS 280 lone 1 48 - 3 - HD2 ARG 94 - HG3 LYS 80 lone 1 48 - 3 - HD3 ARG 52 - HG3 LYS 280 lone 1 62 - 2 - HD3 ARG 52 - HG3 LYS 80 lone 1 62 - 2 - HD2 ARG 94 - HG2 LYS 280 lone 1 41 - 3 - HD2 ARG 94 - HG2 LYS 80 lone 1 41 - 3 - HD3 ARG 52 - HG2 LYS 280 lone 1 54 - 2 - HD3 ARG 52 - HG2 LYS 80 lone 1 54 - 2 - HE3 LYS 76 - HG3 LYS 280 lone 1 48 - 2 - HE3 LYS 76 - HG3 LYS 80 lone 1 48 - 2 - HD2 ARG 52 - HG3 LYS 280 lone 1 48 - 2 - HD2 ARG 52 - HG3 LYS 80 lone 1 48 - 2 - HE3 LYS 76 - HG2 LYS 280 lone 1 41 - 2 - HE3 LYS 76 - HG2 LYS 80 lone 1 41 - 2 - HD2 ARG 52 - HG2 LYS 280 lone 1 41 - 2 - HD2 ARG 52 - HG2 LYS 80 lone 1 41 - 2 - HG SER 63 - HG3 LYS 80 lone 1 50 - 1 - HG SER 63 - HG3 LYS 280 lone 1 50 - 1 - HG SER 63 - HG2 LYS 80 lone 0 43 - 1 - HG SER 63 - HG2 LYS 280 lone 0 43 - 1 - Peak 870 from c13no.peaks (1.85, 1.47, 25.05 ppm; 3.28 A): 0 out of 20 assignments used, low quality = 0.00: HB3 LEU 54 - HG2 LYS 80 lone 4 86 - 5 - 552/4.6=2, 2.9/871=1 HB3 LEU 54 - HG3 LYS 80 lone 4 83 - 5 - 552/4.6=2, 2.9/871=1 HB3 LEU 54 - HG2 LYS 280 lone 4 86 - 5 - 552/4.9=1, 2.9/871=1 HB3 LEU 54 - HG3 LYS 280 lone 4 83 - 5 - 552/4.9=1, 2.9/871=1 HG3 ARG 71 - HG2 LYS 80 lone 3 88 - 3 - 552/4.6=2 HG3 ARG 71 - HG3 LYS 80 lone 3 86 - 3 - 552/4.6=2 HG3 ARG 71 - HG2 LYS 280 lone 3 88 - 3 - 552/4.9=2 HB3 ARG 71 - HG2 LYS 80 lone 3 79 - 3 - 552/4.6=2 HG3 ARG 71 - HG3 LYS 280 lone 3 86 - 3 - 552/4.9=2 HB3 ARG 71 - HG3 LYS 80 lone 3 76 - 3 - 552/4.6=2 HB3 ARG 71 - HG2 LYS 280 lone 3 79 - 3 - 552/4.9=1 HB3 ARG 71 - HG3 LYS 280 lone 2 76 - 3 - 552/4.9=1 HB3 ARG 94 - HG2 LYS 80 lone 2 74 - 3 - HB3 ARG 94 - HG2 LYS 280 lone 2 74 - 3 - HB3 ARG 94 - HG3 LYS 80 lone 2 71 - 3 - HB3 ARG 94 - HG3 LYS 280 lone 2 71 - 3 - HB3 LEU 66 - HG2 LYS 80 lone 2 76 - 2 - HB3 LEU 66 - HG2 LYS 280 lone 2 76 - 2 - HB3 LEU 66 - HG3 LYS 80 lone 2 73 - 2 - HB3 LEU 66 - HG3 LYS 280 lone 2 73 - 2 - Peak 871 from c13no.peaks (1.77, 1.47, 25.08 ppm; 2.73 A): 0 out of 16 assignments used, low quality = 0.00: HG LEU 82 - HG3 LYS 80 lone 5 70 - 7 - 516/4.8=2, 532/8.1=2, 3.7/867=1, 1436/2.9=1 HG LEU 82 - HG2 LYS 80 lone 5 67 - 7 - 516/4.8=2, 532/8.1=2, 3.7/867=1, 1436/2.9=1 HB3 LEU 82 - HG3 LYS 80 lone 5 60 - 8 - 3.0/867=2, 1436/2.9=1, 1436/2.9=1 HB3 LEU 82 - HG2 LYS 80 lone 4 58 - 7 - 3.0/867=1, 1436/2.9=1, 1436/2.9=1 HG LEU 82 - HG3 LYS 280 lone 4 70 - 6 - 532/8.3=1, 1436/2.9=1, 1436/2.9=1, 516/5.4=1 HG LEU 82 - HG2 LYS 280 lone 4 67 - 6 - 532/8.3=1, 1436/2.9=1, 1436/2.9=1, 516/5.4=1 HB3 LEU 82 - HG3 LYS 280 lone 3 60 - 6 - 3.0/867=1 HB3 LEU 82 - HG2 LYS 280 lone 3 58 - 6 - 3.0/867=1 HG LEU 54 - HG3 LYS 80 lone 2 50 - 4 - 2.9/870=1 HG LEU 54 - HG2 LYS 80 lone 2 48 - 4 - 2.9/870=1 HG LEU 54 - HG3 LYS 280 lone 2 50 - 3 - 2.9/870=1 HG LEU 54 - HG2 LYS 280 lone 2 48 - 3 - 2.9/870=1 HD3 LYS 73 - HG3 LYS 280 lone 1 81 - 1 - HD3 LYS 73 - HG2 LYS 280 lone 1 79 - 1 - HD3 LYS 73 - HG3 LYS 80 lone 1 81 - 1 - HD3 LYS 73 - HG2 LYS 80 lone 1 79 - 1 - Peak 874 from c13no.peaks (1.49, 1.49, 25.06 ppm; diagonal): 2 out of 2 assignments used, quality = 0.79: * HG3 LYS 80 + HG3 LYS 80 OK 61 61 - 100 HG2 LYS 80 + HG2 LYS 80 OK 45 45 - 100 Peak 875 from c13no.peaks (1.23, 1.24, 25.06 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 879 from c13no.peaks (4.37, 0.94, 25.12 ppm; 4.15 A): 0 out of 0 assignments used, low quality = 0.00: Peak 882 from c13no.peaks (4.33, 0.93, 25.13 ppm; 3.89 A): 0 out of 0 assignments used, low quality = 0.00: Peak 884 from c13no.peaks (0.85, 0.80, 25.06 ppm; 2.79 A): 0 out of 0 assignments used, low quality = 0.00: Peak 885 from c13no.peaks (1.60, 0.74, 25.18 ppm; 3.59 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB3 LEU 79 - QD2 LEU 79 Peak 887 from c13no.peaks (3.87, 0.74, 25.12 ppm; 4.10 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA LEU 79 - QD2 LEU 79 Peak 888 from c13no.peaks (1.43, 0.74, 25.14 ppm; 3.38 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB2 LEU 79 - QD2 LEU 79 Peak 889 from c13no.peaks (0.74, 0.74, 25.16 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: QD2 LEU 79 - QD2 LEU 79 Peak 890 from c13no.peaks (0.63, 0.74, 25.15 ppm; 2.85 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: QD1 LEU 79 - QD2 LEU 79 Peak 897 from c13no.peaks (0.94, 0.28, 24.36 ppm; 2.86 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 66 + QD1 LEU 66 OK 100 100 - 100 - 2.1=100 HG LEU 66 + QD1 LEU 266 OK 80 100 - 80 - 818=20, 819/2.1=12, 2.1/898=9, 3.7/242=7...(34) QD1 ILE 61 - QD1 LEU 266 OK 26 100 - 26 - 820/2.1=2, 1170/3.1=2, 6.5/113=2, 6.9/1878=2...(12) QD1 ILE 61 - QD1 LEU 66 OK 26 100 - 26 - 820/2.1=2, 1170/3.1=2, 6.5/113=2, 6.9/1878=2...(12) QD1 LEU 50 - QD1 LEU 266 lone 10 100 - 10 - 7.1/2707=2 QD1 LEU 50 - QD1 LEU 66 lone 10 100 - 10 - 7.1/2707=2 HB2 ARG 58 - QD1 LEU 266 lone 4 68 - 6 - 4.0/1649=1 HB2 ARG 58 - QD1 LEU 66 lone 4 68 - 6 - 4.0/1649=1 QD2 LEU 82 - QD1 LEU 266 lone 1 63 - 2 - QD2 LEU 82 - QD1 LEU 66 lone 1 63 - 2 - QG2 VAL 84 - QD1 LEU 266 lone 1 89 - 1 - QG2 VAL 84 - QD1 LEU 66 lone 1 89 - 1 - Peak 898 from c13no.peaks (0.76, 0.28, 24.35 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + QD1 LEU 66 OK 100 100 - 100 - 2.1=100 QD2 LEU 66 + QD1 LEU 266 OK 90 100 - 90 - 2.1/818=18, 821=16, 819/2.1=16, 3.1/1172=11...(32) QD2 LEU 79 - QD1 LEU 266 OK 10 85 - 12 - 5.1/1910=2, 1171/3.1=1, 819/2.1=1 QD2 LEU 79 - QD1 LEU 66 OK 10 85 - 12 - 5.1/1910=2, 819/2.1=1, 1171/3.1=1 Peak 899 from c13no.peaks (0.28, 0.28, 24.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + QD1 LEU 66 OK 100 100 - 100 Peak 900 from c13no.peaks (4.26, 4.21, 65.08 ppm; 4.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 905 from c13no.peaks (4.37, 0.88, 23.70 ppm; 2.97 A): 0 out of 8 assignments used, low quality = 0.00: HA ASN 65 - QD2 LEU 254 lone 4 54 - 7 - 3.6/1518=4, 155/5.7=1 HA ASN 65 - QD2 LEU 54 lone 4 54 - 7 - 3.6/1518=4, 155/5.7=1 HA PRO 46 - QD2 LEU 254 lone 0 36 - 1 - HA PRO 46 - QD2 LEU 54 lone 0 36 - 1 - HA GLU 90 - QD2 LEU 254 lone 0 48 - 0 - HA GLU 90 - QD2 LEU 54 lone 0 48 - 0 - HA ASP 74 - QD2 LEU 254 lone 0 36 - 0 - HA ASP 74 - QD2 LEU 54 lone 0 36 - 0 - Peak 906 from c13no.peaks (4.33, 0.87, 23.70 ppm; 2.91 A): 0 out of 6 assignments used, low quality = 0.00: HA ASN 65 - QD2 LEU 254 lone 3 39 - 8 - 3.6/1518=3, 1366/2.1=2 HA ASN 65 - QD2 LEU 54 lone 3 39 - 7 - 3.6/1518=3, 1366/2.1=2 HA ALA 96 - QD2 LEU 254 lone 2 44 - 4 - 1366/2.1=2 HA ALA 96 - QD2 LEU 54 lone 2 44 - 4 - 1366/2.1=2 HA ALA 39 - QD2 LEU 254 lone 1 39 - 3 - 1366/2.1=1 HA ALA 39 - QD2 LEU 54 lone 1 39 - 2 - 1366/2.1=1 Peak 907 from c13no.peaks (1.66, 0.88, 23.66 ppm; 3.01 A): 2 out of 10 assignments used, quality = 0.89: * HB2 LEU 54 + QD2 LEU 54 OK 71 75 - 96 - 3.1=94, 3.0/240=6, 4.3/803=4, ~1354=4...(10) HB2 LEU 54 + QD2 LEU 254 OK 62 75 - 83 - 1352/2.1=12, 525/2.1=11, 1114=11, 3.1/908=10...(37) HG2 ARG 71 - QD2 LEU 254 lone 1 43 - 3 - HG2 ARG 71 - QD2 LEU 54 lone 1 43 - 2 - HG3 LYS 76 - QD2 LEU 54 lone 0 62 - 1 - HG3 LYS 76 - QD2 LEU 254 lone 0 62 - 1 - HG3 LYS 73 - QD2 LEU 254 lone 0 76 - 0 - HG3 LYS 73 - QD2 LEU 54 lone 0 76 - 0 - HD3 LYS 76 - QD2 LEU 54 lone 0 45 - 0 - HD3 LYS 76 - QD2 LEU 254 lone 0 45 - 0 - Peak 908 from c13no.peaks (0.97, 0.88, 23.69 ppm; 2.88 A): 2 out of 6 assignments used, quality = 0.82: * QD1 LEU 54 + QD2 LEU 54 OK 64 64 - 100 - 2.1=100 QD1 LEU 54 + QD2 LEU 254 OK 49 64 - 76 - 850=16, 2.1/2516=10, 756/2.1=10, 3.1/907=9...(28) HB2 ARG 58 - QD2 LEU 254 lone 1 62 - 2 - HB2 ARG 58 - QD2 LEU 54 lone 1 62 - 1 - QG2 VAL 84 - QD2 LEU 254 lone 0 51 - 1 - QG2 VAL 84 - QD2 LEU 54 lone 0 51 - 1 - Peak 909 from c13no.peaks (0.87, 0.88, 23.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.66: * QD2 LEU 54 + QD2 LEU 54 OK 66 66 - 100 Peak 910 from c13no.peaks (1.50, 0.86, 23.77 ppm; 5.32 A): 0 out of 0 assignments used, low quality = 0.00: Peak 916 from c13no.peaks (3.95, 3.94, 64.95 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 917 from c13no.peaks (3.89, 3.87, 64.94 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 918 from c13no.peaks (3.87, 3.86, 64.94 ppm; diagonal): 1 out of 1 assignment used, quality = 0.51: HB2 SER 100 + HB2 SER 100 OK 51 51 - 100 Peak 919 from c13no.peaks (1.23, 1.24, 23.53 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 922 from c13no.peaks (4.42, 4.43, 64.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HB3 SER 100 + HB3 SER 100 OK 91 91 - 100 Peak 923 from c13no.peaks (2.32, 4.44, 64.50 ppm; 3.47 A): 0 out of 8 assignments used, low quality = 0.34: HB2 PRO 37 - HB3 SER 300 OK 19 85 - 22 - 1.8/924=10, 2356=3, ~929=2, 4.1/337=2...(6) HB2 PRO 37 - HB3 SER 100 OK 19 85 - 22 - 1.8/924=10, 2356=3, ~929=2, 4.1/337=2...(6) HB2 PRO 43 - HB3 SER 100 poor 5 45 - 11 - 2.3/760=3, 2.3/924=2, 3.0/404=2 HB2 PRO 43 - HB3 SER 300 poor 5 45 - 10 - 2.3/760=2, 2.3/924=2, 3.0/404=2 HG3 GLU 85 - HB3 SER 100 lone 2 85 - 2 - HG3 GLU 85 - HB3 SER 300 lone 2 85 - 2 - HG2 GLU 93 - HB3 SER 100 lone 1 70 - 2 - HG2 GLU 93 - HB3 SER 300 lone 1 70 - 2 - Peak 924 from c13no.peaks (1.97, 4.44, 64.49 ppm; 4.00 A): 0 out of 14 assignments used, low quality = 0.39: HB3 PRO 37 - HB3 SER 300 OK 22 75 - 29 - 1.8/923=15, 2440=6, ~929=3, 2346/1.8=2...(7) HB3 PRO 37 - HB3 SER 100 OK 21 75 - 29 - 1.8/923=15, 2440=5, ~929=3, 2346/1.8=2...(7) HG2 PRO 43 - HB3 SER 100 poor 6 44 - 12 - 2.3/923=4, 1.8/760=3, 2.3/404=2 HG2 PRO 43 - HB3 SER 300 poor 5 44 - 12 - 2.3/923=4, 1.8/760=3, 2.3/404=2 HB3 GLU 40 - HB3 SER 100 lone 1 57 - 3 - HB3 GLU 40 - HB3 SER 300 lone 1 57 - 2 - HB2 LYS 73 - HB3 SER 100 lone 1 53 - 1 - HB2 LYS 73 - HB3 SER 300 lone 1 53 - 1 - HB3 ARG 78 - HB3 SER 100 lone 0 72 - 1 - HB3 ARG 78 - HB3 SER 300 lone 0 72 - 1 - HB ILE 61 - HB3 SER 100 lone 0 61 - 1 - HB ILE 61 - HB3 SER 300 lone 0 61 - 1 - HG3 PRO 46 - HB3 SER 100 lone 0 40 - 1 - HG3 PRO 46 - HB3 SER 300 lone 0 40 - 1 - Peak 925 from c13no.peaks (4.26, 4.21, 64.61 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 926 from c13no.peaks (3.95, 3.95, 64.48 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 927 from c13no.peaks (4.31, 3.92, 23.08 ppm; 5.33 A): 0 out of 0 assignments used, low quality = 0.00: Peak 928 from c13no.peaks (4.26, 3.92, 23.10 ppm; 4.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 929 from c13no.peaks (4.43, 3.87, 64.53 ppm; 3.46 A): 3 out of 20 assignments used, quality = 0.88: * HB3 SER 100 + HB2 SER 100 OK 83 83 - 100 - 1.8=100 HA PRO 37 + HB2 SER 300 OK 17 81 - 21 - ~923=7, ~924=6, ~2440=2, 2.3/2346=2...(6) HA PRO 37 + HB2 SER 100 OK 17 81 - 21 - ~923=7, ~924=6, ~2440=2, 2.3/2346=2...(6) HB3 SER 100 - HB2 SER 300 lone 3 83 - 3 - HB3 SER 100 - HB3 SER 288 lone 2 88 - 3 - 62/4.4=2 HB3 SER 100 - HB3 SER 88 lone 2 88 - 3 - 62/4.5=2 HA PHE 41 - HB2 SER 100 lone 1 70 - 2 - HA PHE 41 - HB2 SER 300 lone 1 70 - 2 - HA PHE 41 - HB3 SER 288 lone 1 76 - 1 - HA PHE 41 - HB3 SER 88 lone 1 76 - 1 - HA PRO 37 - HB3 SER 288 lone 1 87 - 1 - HA PRO 37 - HB3 SER 88 lone 1 87 - 1 - HA ARG 71 - HB2 SER 300 lone 1 76 - 1 - HA ARG 71 - HB2 SER 100 lone 1 76 - 1 - HA SER 72 - HB3 SER 288 lone 0 64 - 1 - HA SER 72 - HB3 SER 88 lone 0 64 - 1 - HA SER 72 - HB2 SER 300 lone 0 59 - 1 - HA SER 72 - HB2 SER 100 lone 0 59 - 1 - HA ARG 71 - HB3 SER 288 lone 0 82 - 0 - HA ARG 71 - HB3 SER 88 lone 0 82 - 0 - Peak 930 from c13no.peaks (3.89, 3.88, 64.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB3 SER 88 + HB3 SER 88 OK 99 99 - 100 Peak 938 from c13no.peaks (0.79, 0.81, 23.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD2 LEU 50 + QD2 LEU 50 OK 98 98 - 100 Peak 939 from c13no.peaks (3.87, 0.63, 23.10 ppm; 3.30 A): 2 out of 14 assignments used, quality = 0.94: HA LEU 79 + QD1 LEU 279 OK 77 99 - 78 - 258=16, 257/2.1=9, 3.0/586=9, 3.0/1106=8...(26) * HA LEU 79 + QD1 LEU 79 OK 75 99 - 76 - 4.0=58, 3.0/1337=10, 3.0/586=9, ~587=5...(14) HD3 PRO 37 - QD1 LEU 279 lone 6 100 - 6 - HD2 PRO 37 - QD1 LEU 279 lone 6 100 - 6 - HD2 PRO 37 - QD1 LEU 79 lone 6 100 - 6 - HD3 PRO 37 - QD1 LEU 79 lone 6 100 - 6 - HD2 PRO 43 - QD1 LEU 279 lone 5 80 - 7 - HD2 PRO 43 - QD1 LEU 79 lone 5 80 - 6 - HA THR 64 - QD1 LEU 79 lone 4 97 - 4 - HA THR 64 - QD1 LEU 279 lone 4 97 - 4 - HB3 SER 88 - QD1 LEU 279 lone 1 90 - 1 - HB3 SER 88 - QD1 LEU 79 lone 1 90 - 1 - HB2 SER 100 - QD1 LEU 279 lone 1 93 - 1 - HB2 SER 100 - QD1 LEU 79 lone 1 93 - 1 - Peak 940 from c13no.peaks (0.74, 0.63, 23.11 ppm; 2.88 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + QD1 LEU 79 OK 100 100 - 100 - 2.1=100 QD2 LEU 79 + QD1 LEU 279 OK 64 100 - 64 - 2.1/941=8, 529/3.1=7, 532/3.1=6, 3.1/1106=6...(25) QD2 LEU 66 - QD1 LEU 279 lone 6 88 - 7 - QD2 LEU 66 - QD1 LEU 79 lone 6 88 - 7 - Peak 941 from c13no.peaks (1.35, 0.63, 23.11 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 79 + QD1 LEU 79 OK 99 99 - 100 - 2.1=100 HG LEU 79 + QD1 LEU 279 OK 80 99 - 81 - 2.1/940=14, 1265=12, 3.0/1106=9, 3.0/530=9...(26) HG3 ARG 58 - QD1 LEU 279 OK 15 96 - 16 - 1265=3, 1264/2.1=2, 1107/3.1=2, 1108/3.1=2...(7) HG3 ARG 58 - QD1 LEU 79 OK 15 96 - 15 - 1265=3, 1264/2.1=2, 1107/3.1=2, 1108/3.1=2...(7) HB3 ARG 58 - QD1 LEU 279 lone 8 88 - 9 - 3.0/1265=2 HB3 ARG 58 - QD1 LEU 79 lone 8 88 - 9 - 3.0/1265=2 HG2 ARG 94 - QD1 LEU 279 lone 2 95 - 2 - HG2 ARG 94 - QD1 LEU 79 lone 2 95 - 2 - HG13 ILE 61 - QD1 LEU 279 lone 0 75 - 1 - HG13 ILE 61 - QD1 LEU 79 lone 0 75 - 1 - Peak 942 from c13no.peaks (0.63, 0.63, 23.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 79 + QD1 LEU 79 OK 100 100 - 100 Peak 944 from c13no.peaks (1.87, 2.85, 58.03 ppm; 4.20 A): 2 out of 20 assignments used, quality = 1.00: * HB3 LEU 66 + HA LEU 66 OK 96 96 - 100 - 3.0=100 HB3 LEU 66 + HA LEU 266 OK 90 96 - 93 - 3.1/242=18, 1.8/945=14, 3.1/946=12, 3.0/817=12...(40) HB3 LYS 67 - HA LEU 66 OK 38 65 - 58 - 6.6=26, 562/3.6=7, 7.0/242=5, ~725=5...(19) HB3 LYS 67 - HA LEU 266 OK 35 65 - 54 - 3.9/1654=9, 7.0/242=5, 562/3.6=5, ~725=5...(26) HB3 LEU 54 - HA LEU 266 OK 34 90 - 38 - ~1518=5, 1115=5, 1122/4.0=4, 712/2.9=3...(17) HB3 LEU 54 - HA LEU 66 OK 34 90 - 38 - 1115=5, ~1518=5, 1122/4.0=4, 712/3.0=3...(16) HB3 ARG 71 - HA LEU 266 OK 15 95 - 16 - 8.3/2178=2, 712/2.9=1, 1162/4.0=1, 562/3.6=1 HB3 ARG 71 - HA LEU 66 OK 15 95 - 16 - 8.3/2178=2, 712/3.0=1, 1162/4.0=1, 562/3.6=1 HB3 HIS 75 - HA LEU 266 poor 10 78 - 12 - 1.8/2176=3, ~2027=1 HB3 HIS 75 - HA LEU 66 poor 9 78 - 12 - 1.8/2176=3, ~2027=1 HB3 ARG 94 - HA LEU 266 lone 6 96 - 6 - HB3 ARG 94 - HA LEU 66 lone 6 96 - 6 - HB2 GLU 40 - HA LEU 266 lone 6 60 - 10 - ~287=3, 3.0/2178=2, ~723=1 HB2 GLU 40 - HA LEU 66 lone 6 60 - 10 - ~287=3, 3.0/2178=2, ~723=1 HG3 ARG 71 - HA LEU 266 lone 5 65 - 8 - 2610/5.4=1 HG3 ARG 71 - HA LEU 66 lone 5 65 - 7 - 2610/5.4=1 HB VAL 102 - HA LEU 266 lone 4 76 - 5 - 3.0/2178=1, ~1518=1 HB VAL 102 - HA LEU 66 lone 4 76 - 5 - 3.0/2178=1, ~1518=1 HB2 ARG 78 - HA LEU 66 lone 4 74 - 5 - 7.3/1653=1 HB2 ARG 78 - HA LEU 266 lone 4 74 - 5 - 7.3/1653=1 Peak 945 from c13no.peaks (1.02, 2.85, 58.03 ppm; 4.08 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 66 + HA LEU 66 OK 96 96 - 100 - 3.0=100 HB2 LEU 66 + HA LEU 266 OK 89 96 - 93 - 3.1/242=17, 1116=16, 713/2.9=12, 1172/4.0=12...(41) QG2 ILE 61 - HA LEU 266 OK 33 90 - 37 - 713/2.9=4, 3.1/241=4, 1568/6.1=3, 1573/7.6=3...(18) QG2 ILE 61 - HA LEU 66 OK 33 90 - 37 - 713/3.0=4, 3.1/241=4, 1568/6.1=3, 196/3.7=3...(18) QB ALA 95 - HA LEU 266 lone 2 54 - 3 - 3.6/1654=1 QB ALA 95 - HA LEU 66 lone 2 54 - 3 - 3.6/1654=1 Peak 946 from c13no.peaks (0.76, 2.85, 58.03 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + HA LEU 66 OK 97 97 - 100 - 4.0=100 QD2 LEU 66 + HA LEU 266 OK 91 97 - 94 - 2.1/242=23, 2.1/817=15, 1171/3.0=15, 721/2.9=14...(31) QD2 LEU 79 - HA LEU 266 OK 11 78 - 14 - 5.1/1653=3, 570/3.6=2, 1171/3.0=2, 898/4.0=2...(6) QD2 LEU 79 - HA LEU 66 OK 11 78 - 13 - 5.1/1653=3, 570/3.6=2, 1171/3.0=2, 898/4.0=2...(7) Peak 947 from c13no.peaks (3.79, 3.81, 57.10 ppm; diagonal): 1 out of 1 assignment used, quality = 0.74: * HA PHE 70 + HA PHE 70 OK 74 74 - 100 Peak 949 from c13no.peaks (3.89, 3.89, 52.86 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * HA ALA 57 + HA ALA 57 OK 95 95 - 100 Peak 950 from c13no.peaks (2.36, 2.98, 51.61 ppm; 5.23 A): 0 out of 0 assignments used, low quality = 0.00: Peak 951 from c13no.peaks (2.27, 2.98, 51.61 ppm; 5.20 A): 0 out of 0 assignments used, low quality = 0.00: Peak 952 from c13no.peaks (2.17, 2.98, 51.61 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 953 from c13no.peaks (4.56, 2.98, 51.61 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 954 from c13no.peaks (2.92, 2.98, 51.61 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 956 from c13no.peaks (1.61, 3.78, 50.69 ppm; 4.07 A): 2 out of 14 assignments used, quality = 0.93: HB2 PRO 46 + HD2 PRO 46 OK 85 85 - 100 - 3.0=100 HB2 PRO 46 + HD2 PRO 246 OK 52 85 - 61 - 3.0/2060=13, 2.3/2057=9, ~2548=8, ~2060=8...(17) HG2 LYS 67 - HD2 PRO 246 lone 6 71 - 8 - 7.4/2064=1 HG2 LYS 67 - HD2 PRO 46 lone 6 71 - 8 - 7.4/2064=1 HB3 LEU 79 - HD2 PRO 246 lone 5 100 - 5 - HB3 LEU 79 - HD2 PRO 46 lone 5 100 - 5 - HD2 LYS 76 - HD2 PRO 246 lone 5 83 - 6 - 8.7/527=2 HD2 LYS 76 - HD2 PRO 46 lone 5 83 - 6 - 8.7/527=1 HG LEU 50 - HD2 PRO 246 lone 4 68 - 6 - 2.9/2064=2, 1274/4.8=1, ~2063=1 HG LEU 50 - HD2 PRO 46 lone 4 68 - 6 - 2.9/2064=2, 1274/4.8=1, ~2063=1 HB2 ARG 52 - HD2 PRO 246 lone 3 100 - 3 - HB2 ARG 52 - HD2 PRO 46 lone 3 100 - 3 - HB2 LEU 82 - HD2 PRO 246 lone 2 94 - 2 - HB2 LEU 82 - HD2 PRO 46 lone 2 94 - 2 - Peak 964 from c13no.peaks (0.87, 4.55, 52.45 ppm; 4.87 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 99 99 - 100 - 3.0=100 HB2 LEU 45 + HA LEU 245 OK 96 99 - 97 - 3.1/379=22, 1023=17, 782/3.0=17, 1.8/1022=15...(32) QG2 VAL 102 - HA LEU 245 lone 5 98 - 5 - QG2 VAL 102 - HA LEU 45 lone 5 98 - 5 - QG1 VAL 102 - HA LEU 245 lone 5 88 - 6 - QG1 VAL 102 - HA LEU 45 lone 5 88 - 5 - QD2 LEU 54 - HA LEU 245 lone 5 92 - 5 - 905/4.8=1 QD2 LEU 54 - HA LEU 45 lone 5 92 - 5 - 905/4.8=1 QD2 LEU 82 - HA LEU 45 lone 1 58 - 2 - QD2 LEU 82 - HA LEU 245 lone 1 58 - 2 - Peak 965 from c13no.peaks (2.02, 4.50, 52.86 ppm; 4.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 966 from c13no.peaks (1.89, 4.50, 52.86 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 969 from c13no.peaks (0.37, 4.29, 53.23 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 970 from c13no.peaks (1.52, 4.56, 53.97 ppm; 4.91 A): 0 out of 0 assignments used, low quality = 0.00: Peak 971 from c13no.peaks (0.93, 4.56, 53.97 ppm; 4.45 A): 0 out of 0 assignments used, low quality = 0.00: Peak 972 from c13no.peaks (1.78, 4.46, 53.81 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 973 from c13no.peaks (1.57, 4.46, 53.81 ppm; 4.75 A): 0 out of 0 assignments used, low quality = 0.00: Peak 980 from c13no.peaks (1.94, 4.63, 53.85 ppm; 4.03 A): 0 out of 0 assignments used, low quality = 0.00: Peak 981 from c13no.peaks (1.85, 4.63, 53.85 ppm; 3.55 A): 0 out of 0 assignments used, low quality = 0.00: Peak 982 from c13no.peaks (1.49, 3.81, 53.52 ppm; 4.98 A): 0 out of 0 assignments used, low quality = 0.00: Peak 983 from c13no.peaks (3.23, 3.23, 53.52 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 984 from c13no.peaks (1.85, 3.23, 53.52 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 985 from c13no.peaks (1.78, 3.23, 53.52 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 986 from c13no.peaks (3.23, 6.36, 46.72 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 994 from c13no.peaks (0.96, 3.17, 43.79 ppm; 4.81 A): 2 out of 24 assignments used, quality = 0.99: * HB2 ARG 58 + HD3 ARG 58 OK 96 96 - 100 - 3.5=100 HB2 ARG 58 + HD3 ARG 258 OK 86 96 - 89 - 1102=19, 1520/3.0=18, 1.8/1099=16, 3.0/2364=16...(26) QD1 ILE 61 - HD3 ARG 258 OK 12 71 - 17 - 1100/3.6=3, 2159/1.8=2, 816/6.4=2, ~1581=1...(7) QD1 ILE 61 - HD3 ARG 58 OK 12 71 - 16 - 1100/3.5=3, 816/6.2=2, 2159/1.8=2, ~1581=1...(6) HB2 ARG 58 - HD3 ARG 294 poor 9 54 - 17 - 968/6.0=2, 1102=2, 1.8/1099=2, 3.0/2364=1...(7) HB2 ARG 58 - HD3 ARG 94 poor 9 54 - 16 - 1102=2, 968/6.3=2, 1.8/1099=1, 3.0/2364=1...(7) HG LEU 66 - HD3 ARG 258 poor 7 61 - 11 - 2648/5.6=2, 1100/3.6=2, 1392/4.9=1, 2481/1.8=1 HG LEU 66 - HD3 ARG 58 poor 6 61 - 11 - 2648/6.0=2, 1100/3.5=2, 1392/5.3=1, 2481/1.8=1 QG2 VAL 84 - HD3 ARG 294 lone 4 52 - 7 - 968/6.0=3, 112/8.1=1, 2491/4.6=1 QG2 VAL 84 - HD3 ARG 94 lone 3 52 - 6 - 968/6.3=3, 112/8.1=1, 2491/5.2=1 QD1 ILE 61 - HD3 ARG 294 lone 3 36 - 9 - 2.1/774=2, 328/3.0=1 QD1 ILE 61 - HD3 ARG 94 lone 3 36 - 9 - 2.1/774=2, 328/3.0=1 QD1 LEU 54 - HD3 ARG 258 lone 3 76 - 4 - 654/5.6=1 QD1 LEU 54 - HD3 ARG 58 lone 3 76 - 3 - QG2 VAL 84 - HD3 ARG 258 lone 2 94 - 2 - QD1 LEU 50 - HD3 ARG 258 lone 2 59 - 3 - QG2 VAL 84 - HD3 ARG 58 lone 2 94 - 2 - QD1 LEU 50 - HD3 ARG 58 lone 2 59 - 3 - QD1 LEU 54 - HD3 ARG 294 lone 1 39 - 3 - 968/6.0=1 QD1 LEU 54 - HD3 ARG 94 lone 1 39 - 3 - 968/6.3=1 HG LEU 66 - HD3 ARG 294 lone 1 30 - 2 - HG LEU 66 - HD3 ARG 94 lone 1 30 - 2 - QD1 LEU 50 - HD3 ARG 294 lone 0 29 - 1 - QD1 LEU 50 - HD3 ARG 94 lone 0 29 - 1 - Peak 1000 from c13no.peaks (3.46, 3.46, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.74: * HD2 ARG 78 + HD2 ARG 78 OK 74 74 - 100 Peak 1005 from c13no.peaks (1.23, 1.25, 42.81 ppm; diagonal): 2 out of 2 assignments used, quality = 0.96: * HB3 LEU 45 + HB3 LEU 45 OK 93 93 - 100 HB2 LEU 50 + HB2 LEU 50 OK 42 42 - 100 Peak 1006 from c13no.peaks (0.61, 1.25, 42.81 ppm; 3.54 A): 2 out of 8 assignments used, quality = 0.85: * QD2 LEU 45 + HB3 LEU 45 OK 68 68 - 100 - 3.1=100 QD2 LEU 45 + HB3 LEU 245 OK 53 68 - 79 - 1009/1.8=13, 2.1/493=7, 3.1/1010=7, ~379=7...(32) QD1 LEU 79 - HB3 LEU 245 lone 7 96 - 7 - 1009/1.8=2 QD1 LEU 79 - HB3 LEU 45 lone 7 96 - 7 - 1009/1.8=2 QD2 LEU 45 - HB2 LEU 50 poor 6 23 - 28 - 1998/5.6=3, 3.1/1010=3, 2000/5.6=3, 868/7.0=3...(12) QD2 LEU 45 - HB2 LEU 250 poor 6 23 - 28 - 1998/6.0=3, 3.1/1010=3, 868/7.1=3, 2000/6.0=2...(13) QD1 LEU 79 - HB2 LEU 250 lone 1 38 - 3 - QD1 LEU 79 - HB2 LEU 50 lone 1 38 - 3 - Peak 1009 from c13no.peaks (0.61, 0.88, 42.81 ppm; 3.81 A): 2 out of 4 assignments used, quality = 0.86: * QD2 LEU 45 + HB2 LEU 45 OK 66 66 - 100 - 3.1=100 QD2 LEU 45 + HB2 LEU 245 OK 57 66 - 86 - 1006/1.8=14, 1994=11, 2.1/1011=10, 3.1/1010=9...(33) QD1 LEU 79 - HB2 LEU 245 lone 10 95 - 10 - 1006/1.8=2, 4.0/2175=1 QD1 LEU 79 - HB2 LEU 45 lone 9 95 - 9 - 1006/1.8=2 Peak 1010 from c13no.peaks (1.23, 0.88, 42.81 ppm; 3.37 A): 2 out of 6 assignments used, quality = 0.98: * HB3 LEU 45 + HB2 LEU 45 OK 92 92 - 100 - 1.8=100 HB3 LEU 45 + HB2 LEU 245 OK 70 92 - 76 - 3.1/1994=10, 1006/3.1=8, 3.9/782=7, 3.0/1023=7...(30) HB2 LEU 50 - HB2 LEU 245 OK 26 97 - 27 - 1.8/1011=3, 5.6/1693=3, ~2465=2, ~493=2...(12) HB2 LEU 50 - HB2 LEU 45 OK 26 97 - 27 - 1.8/1011=3, 5.6/1693=3, ~2465=3, ~493=2...(12) QG2 THR 68 - HB2 LEU 45 OK 11 92 - 12 - 18/6.1=3, 2064/4.8=2, 2063/4.8=1, 377/3.0=1 QG2 THR 68 - HB2 LEU 245 OK 11 92 - 12 - 18/6.1=3, 2064/4.8=2, 2063/4.8=1, 377/3.0=1 Peak 1011 from c13no.peaks (1.31, 0.88, 42.81 ppm; 3.90 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 99 99 - 100 - 3.0=100 HG LEU 45 + HB2 LEU 245 OK 85 99 - 86 - 2.1/1994=16, 816/3.1=13, 3.0/1010=10, 2608/3.0=9...(28) HB3 LEU 50 - HB2 LEU 245 OK 32 97 - 33 - 1.8/1010=5, 2465/1.8=5, 5.6/1693=4, 833/3.1=3...(14) HB3 LEU 50 - HB2 LEU 45 OK 32 97 - 33 - 1.8/1010=5, 2465/1.8=5, 5.6/1693=4, 833/3.1=3...(14) HB3 ARG 58 - HB2 LEU 245 OK 17 70 - 24 - 6.7/94=3, 376/3.0=3, ~1393=2, 3.0/1023=2...(13) HB3 ARG 58 - HB2 LEU 45 OK 16 70 - 23 - 6.7/94=3, 376/3.0=3, ~1393=2, 3.0/1023=2...(13) HG13 ILE 61 - HB2 LEU 245 lone 5 84 - 5 - 4.1/1693=2 HG13 ILE 61 - HB2 LEU 45 lone 4 84 - 5 - 4.1/1693=1 Peak 1022 from c13no.peaks (4.54, 1.25, 42.81 ppm; 4.17 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 99 99 - 100 - 3.0=100 HA LEU 45 + HB3 LEU 245 OK 91 99 - 91 - 379/3.1=18, 3.0/779=13, 377=13, 1023/1.8=13...(32) HA ARG 58 - HB3 LEU 245 OK 19 78 - 24 - ~655=4, 6.0/92=3, 1023/1.8=3, 6.1/1690=2...(12) HA ARG 58 - HB3 LEU 45 OK 18 78 - 23 - ~655=4, 6.0/92=3, 1023/1.8=3, 6.1/1690=2...(12) HA LEU 45 - HB2 LEU 250 OK 13 45 - 29 - 377=4, 3.0/1010=4, 376/1.8=3, ~2465=3...(12) HA LEU 45 - HB2 LEU 50 OK 13 45 - 29 - 377=4, 3.0/1010=4, 376/1.8=3, ~2465=3...(12) HA MET 98 - HB3 LEU 245 OK 10 99 - 10 - 1023/1.8=2, 2001/3.1=1, 2608/3.0=1, 2665/3.1=1...(6) HA MET 98 - HB3 LEU 45 lone 10 99 - 10 - 1023/1.8=1, 2608/3.0=1, 2001/3.1=1, 2065/4.8=1...(6) HA TYR 101 - HB3 LEU 245 lone 6 95 - 6 - HA TYR 101 - HB3 LEU 45 lone 5 95 - 6 - HA ARG 58 - HB2 LEU 250 lone 2 30 - 7 - ~658=2, 6.0/92=1 HA ARG 58 - HB2 LEU 50 lone 2 30 - 7 - ~658=2, 6.0/92=1 HA MET 98 - HB2 LEU 50 lone 0 44 - 1 - HA MET 98 - HB2 LEU 250 lone 0 44 - 1 - HA TYR 101 - HB2 LEU 50 lone 0 40 - 1 - HA TYR 101 - HB2 LEU 250 lone 0 40 - 1 - Peak 1023 from c13no.peaks (4.54, 0.88, 42.81 ppm; 4.25 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 99 99 - 100 - 3.0=100 HA LEU 45 + HB2 LEU 245 OK 92 99 - 93 - 379/3.1=19, 3.0/782=14, 964=14, 1022/1.8=12...(32) HA ARG 58 - HB2 LEU 245 OK 20 77 - 27 - 6.0/94=5, ~655=4, 1022/1.8=3, 6.1/1692=2...(11) HA ARG 58 - HB2 LEU 45 OK 20 77 - 25 - 6.0/94=5, ~655=4, 1022/1.8=2, 6.1/1692=2...(11) HA MET 98 - HB2 LEU 245 OK 11 99 - 11 - 1022/1.8=1, 2001/3.1=1, 2608/3.0=1, 2665/3.1=1...(6) HA MET 98 - HB2 LEU 45 poor 10 99 - 10 - 1022/1.8=1, 2608/3.0=1, 2001/3.1=1, 2065/4.8=1...(6) HA TYR 101 - HB2 LEU 245 lone 6 95 - 7 - HA TYR 101 - HB2 LEU 45 lone 6 95 - 6 - Peak 1026 from c13no.peaks (5.19, 4.80, 63.69 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1029 from c13no.peaks (7.08, 7.08, 56.12 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1045 from c13no.peaks (7.08, 7.08, 36.91 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1047 from c13no.peaks (6.83, 6.82, 35.38 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1048 from c13no.peaks (7.08, 7.08, 33.22 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1058 from c13no.peaks (4.59, 2.71, 41.22 ppm; 3.17 A): 0 out of 4 assignments used, low quality = 0.22: HA GLU 85 - HB2 ASP 244 OK 12 59 - 21 - 335=17, 3.0/1824=2 HA GLU 85 - HB2 ASP 44 OK 12 59 - 20 - 335=17, 3.0/1824=2 HA TYR 87 - HB2 ASP 244 lone 1 64 - 2 - 8.1/335=1 HA TYR 87 - HB2 ASP 44 lone 1 64 - 2 - 8.1/335=1 Peak 1059 from c13no.peaks (2.91, 2.91, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: * HB3 ASP 74 + HB3 ASP 74 OK 81 81 - 100 Peak 1060 from c13no.peaks (2.74, 2.91, 40.66 ppm; 2.91 A): 2 out of 8 assignments used, quality = 0.72: * HB2 ASP 74 + HB3 ASP 74 OK 64 64 - 100 - 1.8=100 HB2 ASP 74 + HB3 ASP 274 OK 22 64 - 35 - 1061=11, 543/3.0=5, 3.0/542=5, ~1061=4...(10) HB2 ASP 44 - HB3 ASP 274 lone 8 89 - 9 - 524/4.6=4, 1827/4.0=3 HB2 ASP 44 - HB3 ASP 74 lone 7 89 - 8 - 524/4.4=4, 1827/4.0=3 HB2 ASN 65 - HB3 ASP 274 lone 2 87 - 3 - HB2 ASN 65 - HB3 ASP 74 lone 2 87 - 3 - HG3 GLU 93 - HB3 ASP 74 lone 1 78 - 2 - HG3 GLU 93 - HB3 ASP 274 lone 1 78 - 2 - Peak 1061 from c13no.peaks (2.91, 2.74, 40.61 ppm; 3.07 A): 2 out of 10 assignments used, quality = 0.77: * HB3 ASP 74 + HB2 ASP 74 OK 69 69 - 100 - 1.8=100 HB3 ASP 74 + HB2 ASP 274 OK 26 69 - 38 - 1060=10, 3.0/543=5, 542/3.0=5, ~1060=4...(10) HB2 ASN 38 - HB2 ASP 274 lone 2 54 - 4 - HB2 ASN 38 - HB2 ASP 74 lone 2 54 - 4 - HB2 CYS 53 - HB2 ASP 274 lone 1 65 - 1 - HB2 CYS 53 - HB2 ASP 74 lone 1 65 - 1 - HB3 ASP 62 - HB2 ASP 274 lone 0 58 - 1 - HB3 ASP 62 - HB2 ASP 74 lone 0 58 - 1 - HB3 TYR 101 - HB2 ASP 274 lone 0 60 - 0 - HB3 TYR 101 - HB2 ASP 74 lone 0 60 - 0 - Peak 1062 from c13no.peaks (2.74, 2.74, 40.61 ppm; diagonal): 1 out of 1 assignment used, quality = 0.56: * HB2 ASP 74 + HB2 ASP 74 OK 56 56 - 100 Peak 1063 from c13no.peaks (4.45, 3.07, 40.32 ppm; 3.26 A): 2 out of 12 assignments used, quality = 0.85: * HA PHE 41 + HB3 PHE 41 OK 78 78 - 100 - 3.0=100 HA PHE 41 + HB3 PHE 241 OK 31 78 - 40 - 3.0/930=8, 3.7/1615=7, 3.6/500=6, ~1615=3...(14) HA ARG 71 - HB3 PHE 41 poor 7 42 - 15 - 3.0/2512=13, 118/2.4=1 HA PRO 37 - HB3 PHE 41 poor 6 52 - 12 - ~123=2, 118/2.4=2, ~124=2, 760/8.9=1 HA ARG 71 - HB3 PHE 241 poor 6 42 - 15 - 3.0/2512=12, 118/2.5=1 HA PRO 37 - HB3 PHE 241 lone 5 52 - 9 - ~123=2, 118/2.5=2, ~124=1 HA SER 72 - HB3 PHE 41 lone 4 76 - 5 - 5.8/2512=4 HA SER 72 - HB3 PHE 241 lone 4 76 - 5 - 5.8/2512=4 HB3 SER 100 - HB3 PHE 41 lone 2 58 - 4 - HB3 SER 100 - HB3 PHE 241 lone 2 58 - 3 - HA SER 88 - HB3 PHE 241 lone 1 52 - 3 - HA SER 88 - HB3 PHE 41 lone 1 52 - 3 - Peak 1073 from c13no.peaks (3.22, 3.21, 40.32 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1089 from c13no.peaks (2.77, 2.78, 39.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.67: * HB3 ASN 38 + HB3 ASN 38 OK 67 67 - 100 Peak 1096 from c13no.peaks (1.34, 0.97, 36.36 ppm; 3.27 A): 4 out of 14 assignments used, quality = 0.97: * HB3 ARG 58 + HB2 ARG 58 OK 75 75 - 100 - 1.8=100 HG3 ARG 58 + HB2 ARG 58 OK 61 61 - 100 - 3.0=100 HB3 ARG 58 + HB2 ARG 258 OK 51 75 - 67 - 1519/2.9=10, 1100=10, 3.0/1520=9, ~1519=6...(23) HG3 ARG 58 + HB2 ARG 258 OK 43 61 - 71 - 1.8/1520=12, ~1519=9, 2609/2.9=8, 3.0/1100=6...(32) HG13 ILE 61 - HB2 ARG 258 poor 9 68 - 13 - ~1100=2, ~328=1, ~772=1, ~1156=1...(6) HG13 ILE 61 - HB2 ARG 58 poor 8 68 - 12 - ~1100=2, ~328=1, ~772=1 HG2 ARG 94 - HB2 ARG 258 lone 6 79 - 7 - 5.1/968=1 HG LEU 79 - HB2 ARG 258 lone 5 68 - 8 - 2609/2.9=1 HG2 ARG 94 - HB2 ARG 58 lone 5 79 - 6 - 5.1/968=1 HG LEU 79 - HB2 ARG 58 lone 5 68 - 7 - 2609/3.0=1 HG LEU 45 - HB2 ARG 258 poor 5 41 - 11 - 3.7/1393=2, 822/6.2=1, ~833=1 HG LEU 45 - HB2 ARG 58 poor 4 41 - 11 - 3.7/1393=2, 822/6.6=1 HB3 LEU 50 - HB2 ARG 258 lone 2 49 - 5 - HB3 LEU 50 - HB2 ARG 58 lone 2 49 - 5 - Peak 1097 from c13no.peaks (1.34, 1.34, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 0.67: * HB3 ARG 58 + HB3 ARG 58 OK 67 67 - 100 Peak 1098 from c13no.peaks (2.95, 1.34, 36.36 ppm; 4.51 A): 4 out of 22 assignments used, quality = 0.97: * HD2 ARG 58 + HB3 ARG 58 OK 74 74 - 100 - 3.5=100 HD2 ARG 58 + HB3 ARG 258 OK 64 74 - 87 - 3.0/1519=18, 1.8/1099=15, 2122/2.9=15, ~1520=11...(27) HB2 TYR 59 + HB3 ARG 58 OK 43 75 - 58 - 6.6=32, 4.0/1525=11, 1101/1.8=5, 2365/3.0=5...(11) HB2 TYR 59 + HB3 ARG 258 OK 41 75 - 55 - 4.0/1525=8, 2291/4.3=8, 2287/6.5=5, 7.5/1519=5...(18) HB2 CYS 53 - HB3 ARG 258 OK 11 44 - 26 - 2243/3.6=6, 2242/1523=2, 2234/1.8=2, 2232/1521=2...(11) HB3 ASP 62 - HB3 ARG 258 OK 11 51 - 21 - 4.4/1525=2, 3.8/883=2, 814/4.3=2, 659/3.6=1...(9) HB2 CYS 53 - HB3 ARG 58 OK 11 44 - 25 - 2243/4.0=5, 2242/1523=2, 2234/1.8=2, 2232/1521=2...(10) HB3 ASP 62 - HB3 ARG 58 OK 10 51 - 20 - 4.4/1525=2, 3.8/883=2, 814/4.4=2, 659/4.0=1...(8) HD2 ARG 94 - HB3 ARG 258 poor 9 65 - 13 - 2122/2.9=2, 1.8/1099=1, ~1102=1, 1101/1.8=1 HD2 ARG 94 - HB3 ARG 58 poor 8 65 - 12 - 2122/3.0=1, 1.8/1099=1, ~1102=1, 1101/1.8=1 HB3 HIS 69 - HB3 ARG 258 poor 8 75 - 10 - 1942/1523=2, 5.3/1525=1 HB3 HIS 69 - HB3 ARG 58 lone 7 75 - 10 - 1942/1523=2 HD2 ARG 52 - HB3 ARG 258 poor 7 65 - 11 - 2382/3.6=2, 2125/8.7=2, 2151/4.3=1 HD2 ARG 52 - HB3 ARG 58 poor 7 65 - 10 - 2125/8.5=2, 2382/4.0=2, 2151/4.4=1 HG SER 63 - HB3 ARG 258 lone 3 63 - 4 - 4.9/1525=2 HG SER 63 - HB3 ARG 58 lone 3 63 - 4 - 4.9/1525=2 HB2 HIS 75 - HB3 ARG 258 lone 2 63 - 3 - HB2 HIS 75 - HB3 ARG 58 lone 2 63 - 2 - HE3 LYS 76 - HB3 ARG 258 lone 1 65 - 1 - HE3 LYS 76 - HB3 ARG 58 lone 1 65 - 1 - HE3 LYS 67 - HB3 ARG 258 lone 0 44 - 1 - HE3 LYS 67 - HB3 ARG 58 lone 0 44 - 1 - Peak 1099 from c13no.peaks (3.17, 1.34, 36.36 ppm; 4.59 A): 2 out of 6 assignments used, quality = 0.88: * HD3 ARG 58 + HB3 ARG 58 OK 71 71 - 100 - 3.5=100 HD3 ARG 58 + HB3 ARG 258 OK 60 71 - 85 - 3.0/1519=18, 2364/2.9=15, 1102/1.8=14, 2367/2.9=12...(24) HD3 PRO 46 - HB3 ARG 258 poor 9 40 - 22 - 3.8/1394=4, 2546/3.6=2, 662/3.6=2, 2547/6.2=2...(9) HD3 PRO 46 - HB3 ARG 58 poor 8 40 - 20 - 3.8/1394=4, 2546/3.5=2, 662/4.0=2, 4.8/785=2...(9) HD3 ARG 94 - HB3 ARG 258 poor 6 42 - 13 - 1102/1.8=2, 2364/2.9=1, 1.8/1098=1, 2367/2.9=1 HD3 ARG 94 - HB3 ARG 58 poor 5 42 - 12 - 1102/1.8=2, 2364/3.0=1, 1.8/1098=1, 2367/3.0=1 Peak 1100 from c13no.peaks (0.95, 1.34, 36.36 ppm; 3.53 A): 4 out of 12 assignments used, quality = 0.89: * HB2 ARG 58 + HB3 ARG 58 OK 69 69 - 100 - 1.8=100 HB2 ARG 58 + HB3 ARG 258 OK 50 69 - 73 - 3.0/1519=12, 1520/2.9=10, 1096=8, ~1519=7...(25) QD1 ILE 61 + HB3 ARG 258 OK 17 66 - 25 - 328=3, 3.2/1156=2, 2.1/772=2, 3.1/194=2...(8) QD1 ILE 61 + HB3 ARG 58 OK 16 66 - 24 - 328=3, 3.2/1156=2, 2.1/772=2, 3.1/194=2...(7) HG LEU 66 - HB3 ARG 258 poor 7 60 - 12 - 2648/3.6=2 HG LEU 66 - HB3 ARG 58 poor 7 60 - 12 - 2648/4.0=2 QD1 LEU 50 - HB3 ARG 258 lone 3 59 - 5 - QD1 LEU 50 - HB3 ARG 58 lone 3 59 - 5 - QD1 LEU 54 - HB3 ARG 258 lone 2 38 - 6 - 8.4/1521=2 QD1 LEU 54 - HB3 ARG 58 lone 2 38 - 5 - 8.4/1521=1 QG2 VAL 84 - HB3 ARG 258 lone 1 75 - 2 - QG2 VAL 84 - HB3 ARG 58 lone 1 75 - 2 - Peak 1101 from c13no.peaks (2.95, 0.97, 36.36 ppm; 4.71 A): 4 out of 22 assignments used, quality = 0.98: * HD2 ARG 58 + HB2 ARG 58 OK 78 78 - 100 - 3.5=100 HD2 ARG 58 + HB2 ARG 258 OK 69 78 - 88 - 3.0/1520=18, 2122/2.9=15, 1.8/1102=15, ~1519=13...(26) HB2 TYR 59 + HB2 ARG 58 OK 48 79 - 60 - 6.6=37, 2291/4.4=12, 1098/1.8=6, 2365/3.0=5...(11) HB2 TYR 59 + HB2 ARG 258 OK 45 79 - 57 - 2291/4.3=9, 4.0/1528=8, 2287/6.5=6, 7.5/1520=6...(17) HB2 CYS 53 - HB2 ARG 258 OK 13 47 - 28 - 2243/3.6=6, 2242/2475=3, 814/4.3=2, 88/6.5=2...(12) HB2 CYS 53 - HB2 ARG 58 OK 12 47 - 26 - 2243/4.0=6, 2242/2475=2, 814/4.4=2, 2232/1522=2...(11) HD2 ARG 94 - HB2 ARG 258 OK 10 69 - 15 - 6.3/968=2, 1.8/1102=2, 2122/2.9=2, 1098/1.8=1 HD2 ARG 94 - HB2 ARG 58 poor 10 69 - 14 - 6.3/968=2, 1.8/1102=2, 2122/3.0=2, 1098/1.8=1 HB3 ASP 62 - HB2 ARG 258 poor 9 55 - 17 - 4.4/1528=2, 814/4.3=2, 659/3.6=1, 2.9/2637=1...(7) HB3 HIS 69 - HB2 ARG 258 poor 9 79 - 11 - 1942/2475=3, 1942/277=1, 5.3/1528=1, 1419/6.2=1 HB3 HIS 69 - HB2 ARG 58 poor 9 79 - 11 - 1942/2475=3, 1942/277=1, 5.3/1528=1 HD2 ARG 52 - HB2 ARG 258 poor 9 69 - 13 - 2382/3.6=2, 2125/8.7=2, 2151/4.3=1, 2125/277=1 HB3 ASP 62 - HB2 ARG 58 poor 9 55 - 16 - 4.4/1528=2, 814/4.4=2, 2.9/2637=1, 1098/1.8=1...(6) HD2 ARG 52 - HB2 ARG 58 poor 9 69 - 12 - 2125/8.5=2, 2382/4.0=2, 2151/4.4=1, 2125/277=1 HG SER 63 - HB2 ARG 258 lone 3 68 - 4 - 4.9/1528=2 HG SER 63 - HB2 ARG 58 lone 3 68 - 4 - 4.9/1528=2 HB2 HIS 75 - HB2 ARG 258 lone 2 68 - 3 - HB2 HIS 75 - HB2 ARG 58 lone 2 68 - 3 - HE3 LYS 76 - HB2 ARG 258 lone 1 69 - 2 - HE3 LYS 76 - HB2 ARG 58 lone 1 69 - 2 - HE3 LYS 67 - HB2 ARG 258 lone 1 47 - 1 - HE3 LYS 67 - HB2 ARG 58 lone 1 47 - 1 - Peak 1102 from c13no.peaks (3.17, 0.97, 36.36 ppm; 4.74 A): 2 out of 6 assignments used, quality = 0.92: * HD3 ARG 58 + HB2 ARG 58 OK 75 75 - 100 - 3.5=100 HD3 ARG 58 + HB2 ARG 258 OK 66 75 - 88 - 3.0/1520=18, 1099/1.8=16, 2364/2.9=15, 994=15...(24) HD3 PRO 46 - HB2 ARG 258 poor 8 43 - 19 - 3.8/1393=4, 2546/3.6=3, 662/3.6=3, 1099/1.8=2...(8) HD3 ARG 94 - HB2 ARG 258 poor 7 45 - 16 - 6.3/968=2, 994=2, 1099/1.8=1, 2364/2.9=1...(7) HD3 PRO 46 - HB2 ARG 58 poor 7 43 - 17 - 3.8/1393=4, 2546/3.5=2, 662/4.0=2, 1099/1.8=2...(8) HD3 ARG 94 - HB2 ARG 58 poor 7 45 - 15 - 6.3/968=2, 994=2, 1099/1.8=1, 2364/3.0=1...(7) Peak 1104 from c13no.peaks (3.10, 3.11, 37.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HB3 PHE 70 + HB3 PHE 70 OK 94 94 - 100 Peak 1106 from c13no.peaks (0.63, 1.45, 41.45 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 79 + HB2 LEU 79 OK 100 100 - 100 - 3.1=100 QD1 LEU 79 + HB2 LEU 279 OK 94 100 - 95 - 530/1.8=17, 2.1/532=16, 258/2.9=15, 2.1/1108=15...(33) QD2 LEU 45 - HB2 LEU 279 OK 10 96 - 11 - 530/1.8=2, 258/2.9=1 QD2 LEU 45 - HB2 LEU 79 OK 10 96 - 10 - 530/1.8=2, 258/3.0=1 Peak 1107 from c13no.peaks (1.36, 1.60, 41.39 ppm; 3.53 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 79 + HB3 LEU 79 OK 99 99 - 100 - 3.0=100 HG LEU 79 + HB3 LEU 279 OK 85 99 - 86 - 2.1/529=13, 1108/1.8=13, 2.1/530=12, 3.0/1124=9...(32) HG3 ARG 58 - HB3 LEU 279 OK 17 98 - 17 - 1108/1.8=2, 550/4.2=2, 1265/3.1=2, 256/2.9=2...(7) HG3 ARG 58 - HB3 LEU 79 OK 16 98 - 16 - 1108/1.8=2, 550/4.2=2, 1265/3.1=2, 256/3.0=2...(6) HB3 ARG 58 - HB3 LEU 279 poor 8 67 - 12 - 1108/1.8=1, ~1108=1 HB3 ARG 58 - HB3 LEU 79 poor 8 67 - 11 - 1108/1.8=1, ~1108=1 HG2 ARG 94 - HB3 LEU 279 lone 5 79 - 6 - 3.8/266=2, 4.9/177=2 HG2 ARG 94 - HB3 LEU 79 lone 4 79 - 6 - 3.8/266=2, 4.9/177=1 Peak 1108 from c13no.peaks (1.36, 1.45, 41.45 ppm; 3.54 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 79 + HB2 LEU 79 OK 100 100 - 100 - 3.0=100 HG LEU 79 + HB2 LEU 279 OK 86 100 - 86 - 1107/1.8=13, 2.1/532=13, 2.1/1106=12, 3.0/1124=9...(32) HG3 ARG 58 - HB2 LEU 279 OK 16 100 - 16 - 1107/1.8=3, 550/4.2=2, 1265/3.1=2, 256/2.9=2...(7) HG3 ARG 58 - HB2 LEU 79 OK 15 100 - 15 - 1107/1.8=2, 550/4.2=2, 1265/3.1=2, 256/3.0=2...(6) HB3 ARG 58 - HB2 LEU 279 poor 8 71 - 11 - 1107/1.8=1, ~1107=1 HB3 ARG 58 - HB2 LEU 79 poor 7 71 - 10 - 1107/1.8=1, ~1107=1 HG2 ARG 94 - HB2 LEU 279 lone 4 83 - 4 - HG2 ARG 94 - HB2 LEU 79 lone 4 83 - 4 - Peak 1109 from c13no.peaks (1.66, 1.86, 41.90 ppm; 2.82 A): 2 out of 20 assignments used, quality = 0.99: * HB2 LEU 54 + HB3 LEU 54 OK 98 98 - 100 - 1.8=100 HB2 LEU 54 + HB3 LEU 254 OK 77 98 - 79 - 1112=13, 907/3.1=9, 525/3.0=8, 1352/3.1=8...(43) HB2 LEU 54 - HB3 LEU 266 OK 18 90 - 20 - 1112=4, 3.1/2515=2, 3.1/522=2, 2.9/1110=1...(7) HB2 LEU 54 - HB3 LEU 66 OK 18 90 - 20 - 1112=3, 3.1/2515=2, 3.1/522=2, 2.9/1110=1...(7) HG2 ARG 71 - HB3 LEU 254 lone 2 61 - 3 - HG2 ARG 71 - HB3 LEU 54 lone 2 61 - 3 - HG2 ARG 71 - HB3 LEU 266 lone 1 52 - 2 - HG2 ARG 71 - HB3 LEU 66 lone 1 52 - 2 - HG3 LYS 76 - HB3 LEU 54 lone 1 84 - 1 - HG3 LYS 76 - HB3 LEU 254 lone 1 84 - 1 - HG3 LYS 76 - HB3 LEU 66 lone 1 75 - 1 - HG3 LYS 76 - HB3 LEU 266 lone 1 75 - 1 - HD3 LYS 76 - HB3 LEU 54 lone 1 63 - 1 - HD3 LYS 76 - HB3 LEU 254 lone 1 63 - 1 - HG3 LYS 73 - HB3 LEU 254 lone 1 98 - 1 - HG3 LYS 73 - HB3 LEU 54 lone 1 98 - 1 - HD3 LYS 76 - HB3 LEU 66 lone 1 55 - 1 - HD3 LYS 76 - HB3 LEU 266 lone 1 55 - 1 - HG3 LYS 73 - HB3 LEU 266 lone 1 91 - 1 - HG3 LYS 73 - HB3 LEU 66 lone 1 91 - 1 - Peak 1110 from c13no.peaks (1.74, 1.86, 41.90 ppm; 3.17 A): 2 out of 16 assignments used, quality = 1.00: * HG LEU 54 + HB3 LEU 54 OK 99 99 - 100 - 2.9=100 HG LEU 54 + HB3 LEU 254 OK 85 99 - 86 - 525/1.8=14, 2.1/522=12, 756/3.1=10, 2.9/1109=10...(40) HG LEU 54 - HB3 LEU 266 OK 16 92 - 18 - 2.1/2515=3, 2.1/522=3, 2.9/1112=2, ~1122=1 HG LEU 54 - HB3 LEU 66 OK 16 92 - 18 - 2.1/522=3, 2.1/2515=3, 2.9/1112=2, ~1122=1 HG LEU 82 - HB3 LEU 54 lone 10 97 - 10 - 525/1.8=2, 2516/3.1=1, 1356/3.1=1 HG LEU 82 - HB3 LEU 254 lone 10 97 - 10 - 525/1.8=2, 2516/3.1=1, 1356/3.1=1 HG3 ARG 94 - HB3 LEU 254 lone 2 61 - 3 - HG3 ARG 94 - HB3 LEU 54 lone 2 61 - 3 - HD3 LYS 77 - HB3 LEU 54 lone 2 63 - 2 - HD3 LYS 77 - HB3 LEU 254 lone 2 63 - 2 - HG3 ARG 94 - HB3 LEU 266 lone 1 52 - 3 - HG3 ARG 94 - HB3 LEU 66 lone 1 52 - 3 - HG LEU 82 - HB3 LEU 266 lone 1 89 - 1 - HG LEU 82 - HB3 LEU 66 lone 1 89 - 1 - HD3 LYS 77 - HB3 LEU 66 lone 0 55 - 1 - HD3 LYS 77 - HB3 LEU 266 lone 0 55 - 1 - Peak 1111 from c13no.peaks (1.87, 1.86, 41.90 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HB3 LEU 66 + HB3 LEU 66 OK 94 94 - 100 HB3 LEU 54 + HB3 LEU 54 OK 91 91 - 100 Peak 1112 from c13no.peaks (1.86, 1.67, 41.96 ppm; 2.97 A): 2 out of 16 assignments used, quality = 0.99: * HB3 LEU 54 + HB2 LEU 54 OK 94 94 - 100 - 1.8=100 HB3 LEU 54 + HB2 LEU 254 OK 78 94 - 83 - 1109=17, 3.1/907=10, 2.9/525=9, 3.1/1352=9...(43) HB3 LEU 66 - HB2 LEU 254 OK 21 95 - 23 - 1109=4, 2515/3.1=2, 522/3.1=2, ~1122=1...(10) HB3 LEU 66 - HB2 LEU 54 OK 21 95 - 22 - 1109=4, 2515/3.1=2, 522/3.1=2, 1110/2.9=1...(8) HB3 ARG 71 - HB2 LEU 254 lone 4 95 - 4 - HB3 ARG 71 - HB2 LEU 54 lone 4 95 - 4 - HG3 ARG 71 - HB2 LEU 254 lone 3 78 - 4 - 2.8/477=1 HG3 ARG 71 - HB2 LEU 54 lone 3 78 - 4 - 2.8/477=1 HB2 ARG 78 - HB2 LEU 254 lone 3 55 - 5 - HB2 ARG 78 - HB2 LEU 54 lone 3 55 - 5 - HB3 ARG 94 - HB2 LEU 254 lone 2 94 - 2 - HB VAL 102 - HB2 LEU 254 lone 2 58 - 3 - HB3 ARG 94 - HB2 LEU 54 lone 2 94 - 2 - HB VAL 102 - HB2 LEU 54 lone 2 58 - 3 - HB3 HIS 75 - HB2 LEU 254 lone 1 60 - 2 - HB3 HIS 75 - HB2 LEU 54 lone 1 60 - 2 - Peak 1113 from c13no.peaks (1.67, 1.67, 41.96 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * HB2 LEU 54 + HB2 LEU 54 OK 95 95 - 100 Peak 1114 from c13no.peaks (0.88, 1.67, 41.90 ppm; 3.59 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 54 + HB2 LEU 54 OK 98 98 - 100 - 3.1=100 QD2 LEU 54 + HB2 LEU 254 OK 92 98 - 94 - 907=22, 2.1/1352=16, 2.1/525=15, 908/3.1=14...(40) QD2 LEU 82 - HB2 LEU 254 poor 9 79 - 12 - 2.1/525=2, 2529/3.0=2, 523/1.8=1, 2528/2.9=1 QD2 LEU 82 - HB2 LEU 54 poor 9 79 - 11 - 2529/2.9=2, 2.1/525=2, 2528/3.0=1, 523/1.8=1 QG2 VAL 102 - HB2 LEU 254 lone 7 99 - 7 - QG1 VAL 102 - HB2 LEU 254 lone 7 98 - 7 - QG2 VAL 102 - HB2 LEU 54 lone 6 99 - 6 - QG1 VAL 102 - HB2 LEU 54 lone 6 98 - 6 - HB2 LEU 45 - HB2 LEU 254 lone 3 98 - 3 - HB2 LEU 45 - HB2 LEU 54 lone 3 98 - 3 - Peak 1115 from c13no.peaks (2.85, 1.86, 41.87 ppm; 4.34 A): 2 out of 8 assignments used, quality = 0.99: * HA LEU 66 + HB3 LEU 66 OK 93 93 - 100 - 3.0=100 HA LEU 66 + HB3 LEU 266 OK 88 93 - 95 - 242/3.1=19, 945/1.8=15, 946/3.1=13, 817/3.0=12...(40) HA LEU 66 - HB3 LEU 254 OK 36 93 - 39 - ~1518=5, 4.0/1122=4, 944=4, 3.0/712=3...(16) HA LEU 66 - HB3 LEU 54 OK 36 93 - 39 - ~1518=5, 4.0/1122=4, 944=4, 3.0/712=3...(16) HB3 ASN 65 - HB3 LEU 66 OK 33 56 - 58 - 6.8=26, 4.4/712=9, 1116/1.8=5, 1163/3.1=5...(16) HB3 ASN 65 - HB3 LEU 266 OK 29 56 - 51 - 4.4/712=8, 1116/1.8=5, 6.6/1122=4, ~1059=4...(21) HB3 ASN 65 - HB3 LEU 254 OK 14 57 - 26 - ~905=7, ~906=5, ~1366=3, 4.4/712=2...(8) HB3 ASN 65 - HB3 LEU 54 OK 14 57 - 25 - ~905=8, ~906=4, ~1366=3, 4.4/712=2...(8) Peak 1116 from c13no.peaks (2.85, 1.02, 41.87 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.99: * HA LEU 66 + HB2 LEU 66 OK 92 92 - 100 - 3.0=100 HA LEU 66 + HB2 LEU 266 OK 87 92 - 95 - 242/3.1=18, 945=18, 3.0/713=13, 4.0/1172=13...(41) HB3 ASN 65 - HB2 LEU 66 OK 33 56 - 59 - 6.8=24, 4.4/713=10, 3.5/1050=6, 3.5/1059=6...(15) HB3 ASN 65 - HB2 LEU 266 OK 31 56 - 56 - 4.4/713=9, 6.6/1172=6, 3.5/1059=6, 3.5/1050=6...(19) Peak 1120 from c13no.peaks (0.94, 1.86, 41.87 ppm; 3.33 A): 2 out of 24 assignments used, quality = 1.00: * HG LEU 66 + HB3 LEU 66 OK 98 98 - 100 - 3.0=100 HG LEU 66 + HB3 LEU 266 OK 84 98 - 86 - 818/3.1=12, 1164=12, 819/3.1=11, 2.1/1122=8...(37) QD1 ILE 61 - HB3 LEU 266 OK 30 98 - 31 - 1170/1.8=4, 897/3.1=3, ~773=3, 241/3.0=2...(15) QD1 ILE 61 - HB3 LEU 66 OK 30 98 - 30 - 1170/1.8=4, 897/3.1=3, ~773=3, 241/3.0=2...(14) HG LEU 66 - HB3 LEU 254 OK 27 98 - 28 - 2.1/1122=4, 1164=4, 2643/6.4=3, 2.1/1121=2...(12) HG LEU 66 - HB3 LEU 54 OK 27 98 - 27 - 2643/5.8=4, 2.1/1122=4, 1164=4, 2.1/1121=2...(11) QD1 LEU 50 - HB3 LEU 266 OK 11 98 - 11 - 7.1/2705=2, 1170/1.8=1, 897/3.1=1 QD1 LEU 50 - HB3 LEU 66 OK 11 98 - 11 - 7.1/2705=2, 1170/1.8=1, 897/3.1=1 QD1 ILE 61 - HB3 LEU 254 lone 5 98 - 5 - 2164/6.2=1 QD1 LEU 50 - HB3 LEU 254 lone 4 98 - 5 - QD1 ILE 61 - HB3 LEU 54 lone 4 98 - 4 - QD2 LEU 82 - HB3 LEU 254 lone 4 59 - 6 - 2.1/1110=1 QD1 LEU 50 - HB3 LEU 54 lone 4 98 - 4 - QD2 LEU 82 - HB3 LEU 54 lone 4 59 - 6 - 2.1/1110=1 HB2 ARG 58 - HB3 LEU 66 lone 3 64 - 5 - 4.0/1643=1 HB2 ARG 58 - HB3 LEU 266 lone 3 64 - 5 - HB2 ARG 58 - HB3 LEU 254 lone 2 64 - 3 - HB2 ARG 58 - HB3 LEU 54 lone 2 64 - 2 - QG2 VAL 84 - HB3 LEU 266 lone 1 84 - 1 - QD2 LEU 82 - HB3 LEU 266 lone 1 59 - 2 - QG2 VAL 84 - HB3 LEU 66 lone 1 84 - 1 - QD2 LEU 82 - HB3 LEU 66 lone 1 59 - 2 - QG2 VAL 84 - HB3 LEU 254 lone 1 85 - 1 - QG2 VAL 84 - HB3 LEU 54 lone 1 85 - 1 - Peak 1121 from c13no.peaks (0.76, 1.86, 41.87 ppm; 4.04 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 66 + HB3 LEU 66 OK 98 98 - 100 - 3.1=100 QD2 LEU 66 + HB3 LEU 266 OK 92 98 - 94 - 819/3.0=15, 1171/1.8=15, 898/3.1=14, 2.1/1122=12...(41) QD2 LEU 66 - HB3 LEU 254 OK 30 98 - 30 - 2.1/1122=6, 2.1/1120=3, 1167=3, 4.0/1115=2...(12) QD2 LEU 66 - HB3 LEU 54 OK 29 98 - 30 - 2.1/1122=5, 2.1/1164=3, 1167=3, 4.0/1115=2...(12) QD2 LEU 79 - HB3 LEU 266 OK 12 81 - 14 - 1171/1.8=2, 898/3.1=2, 570/4.2=1, 946/3.0=1...(6) QD2 LEU 79 - HB3 LEU 66 OK 12 81 - 14 - 1171/1.8=2, 898/3.1=2, 570/4.2=1, 946/3.0=1 QD2 LEU 79 - HB3 LEU 54 lone 6 81 - 7 - 5.1/552=1 QD2 LEU 79 - HB3 LEU 254 lone 6 81 - 7 - 5.1/552=1 Peak 1122 from c13no.peaks (0.28, 1.86, 41.87 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 66 + HB3 LEU 66 OK 98 98 - 100 - 3.1=100 QD1 LEU 66 + HB3 LEU 266 OK 94 98 - 95 - 1172/1.8=18, 818/3.0=17, 242/3.0=17, 898/3.1=14...(43) QD1 LEU 66 - HB3 LEU 254 OK 45 98 - 46 - 764/6.2=6, 1162=6, 1899/6.4=6, 2239/7.1=5...(17) QD1 LEU 66 - HB3 LEU 54 OK 43 98 - 44 - 1899/5.8=7, 1162=6, 2239/7.4=4, 2235/7.4=4...(16) Peak 1123 from c13no.peaks (1.44, 1.45, 41.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB2 LEU 79 + HB2 LEU 79 OK 99 99 - 100 Peak 1124 from c13no.peaks (1.60, 1.45, 41.45 ppm; 3.21 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 - 100 - 1.8=100 HB3 LEU 79 + HB2 LEU 279 OK 83 100 - 83 - 1125=13, 529/3.1=9, 3.1/532=8, 3.0/1108=8...(36) HB2 LEU 82 - HB2 LEU 279 OK 20 99 - 21 - 1678/2.9=4, ~2174=3, ~1679=3, ~2175=2...(8) HB2 LEU 82 - HB2 LEU 79 OK 20 99 - 20 - 1678/3.0=4, ~2174=3, ~1679=3, ~2175=2...(9) HB2 ARG 52 - HB2 LEU 279 OK 12 100 - 12 - 1201=2, ~1202=1 HB2 ARG 52 - HB2 LEU 79 OK 12 100 - 11 - 1201=2, ~1202=1 HD2 LYS 76 - HB2 LEU 279 lone 5 71 - 7 - 5.0/2578=5 HD2 LYS 76 - HB2 LEU 79 lone 5 71 - 7 - 5.0/2578=4 HG LEU 50 - HB2 LEU 279 lone 4 80 - 5 - HG LEU 50 - HB2 LEU 79 lone 4 80 - 5 - HB2 PRO 46 - HB2 LEU 279 lone 1 73 - 2 - HB2 PRO 46 - HB2 LEU 79 lone 1 73 - 2 - HG2 LYS 67 - HB2 LEU 279 lone 1 57 - 2 - HG2 LYS 67 - HB2 LEU 79 lone 1 57 - 2 - Peak 1125 from c13no.peaks (1.44, 1.60, 41.39 ppm; 3.20 A): 2 out of 16 assignments used, quality = 0.99: * HB2 LEU 79 + HB3 LEU 79 OK 97 97 - 100 - 1.8=100 HB2 LEU 79 + HB3 LEU 279 OK 81 97 - 83 - 1124=15, 3.1/529=8, 532/3.1=8, 1108/3.0=8...(36) HG2 ARG 78 - HB3 LEU 279 OK 24 97 - 25 - 5.2/1659=3, 1337/3.1=2, 255/2.9=2, 6.7/528=2...(14) HG2 ARG 78 - HB3 LEU 79 OK 19 97 - 20 - 8.0=6, 5.2/1659=3, 2200/6.4=2, 255/3.0=2...(6) HB3 ARG 52 - HB3 LEU 279 OK 14 98 - 14 - 1202=3, 2.9/1960=1, 2.9/1958=1 HB3 ARG 52 - HB3 LEU 79 OK 13 98 - 13 - 1202=2, 2.9/1960=1, 2.9/1958=1 HG2 LYS 80 - HB3 LEU 79 poor 10 62 - 16 - 7.9=7, 4.6/544=3, 255/3.0=1, 588/4.0=1 HG2 LYS 80 - HB3 LEU 279 poor 10 62 - 16 - 4.6/1658=3, 7.5/530=2, 7.5/529=2, 7.9/1124=1...(6) HG2 LYS 77 - HB3 LEU 279 lone 8 87 - 9 - 6.9/1656=3, 578/3.9=1, 5.0/773=1 HG2 LYS 77 - HB3 LEU 79 lone 8 87 - 9 - 6.9/1656=2, 578/4.0=2, 5.0/773=2, 844/8.5=1 QB ALA 39 - HB3 LEU 279 lone 5 85 - 6 - QB ALA 39 - HB3 LEU 79 lone 5 85 - 6 - QB ALA 55 - HB3 LEU 279 lone 3 94 - 3 - QB ALA 55 - HB3 LEU 79 lone 3 94 - 3 - QB ALA 92 - HB3 LEU 279 lone 2 81 - 2 - QB ALA 92 - HB3 LEU 79 lone 2 81 - 2 - Peak 1126 from c13no.peaks (1.60, 1.60, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB3 LEU 79 + HB3 LEU 79 OK 99 99 - 100 Peak 1130 from c13no.peaks (0.89, 1.78, 42.92 ppm; 3.27 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: QD2 LEU 82 - HB3 LEU 82 Peak 1135 from c13no.peaks (1.66, 3.22, 43.66 ppm; 2.46 A): 0 out of 20 assignments used, low quality = 0.00: HG3 LYS 73 - HD3 ARG 271 lone 6 81 - 7 - 3.0/476=6 HG3 LYS 73 - HD3 ARG 71 lone 5 81 - 6 - 3.0/476=5, 628/6.4=1 HG3 LYS 73 - HD3 ARG 294 lone 2 75 - 2 - 3.0/476=2 HG3 LYS 73 - HD3 ARG 94 lone 2 75 - 2 - 3.0/476=2 HB2 LEU 54 - HD3 ARG 271 lone 1 80 - 1 - HB2 LEU 54 - HD3 ARG 71 lone 1 80 - 1 - HB2 LEU 54 - HD3 ARG 294 lone 0 74 - 1 - HB2 LEU 54 - HD3 ARG 94 lone 0 74 - 1 - HG3 LYS 76 - HD3 ARG 294 lone 0 58 - 1 - HG3 LYS 76 - HD3 ARG 94 lone 0 58 - 1 - HG2 LYS 67 - HD3 ARG 94 lone 0 42 - 1 - HG2 LYS 67 - HD3 ARG 271 lone 0 46 - 1 - HG2 LYS 67 - HD3 ARG 294 lone 0 42 - 1 - HD3 LYS 76 - HD3 ARG 294 lone 0 40 - 1 - HD3 LYS 76 - HD3 ARG 94 lone 0 40 - 1 - HG2 LYS 67 - HD3 ARG 71 lone 0 46 - 0 - HG3 LYS 76 - HD3 ARG 71 lone 0 63 - 0 - HG3 LYS 76 - HD3 ARG 271 lone 0 63 - 0 - HD3 LYS 76 - HD3 ARG 271 lone 0 44 - 0 - HD3 LYS 76 - HD3 ARG 71 lone 0 44 - 0 - Peak 1136 from c13no.peaks (4.59, 3.06, 38.92 ppm; 3.13 A): 3 out of 4 assignments used, quality = 0.82: * HA TYR 87 + HB3 TYR 87 OK 74 74 - 100 - 3.0=100 HA TYR 87 + HB3 TYR 287 OK 21 74 - 29 - 3.0/250=6, 76/2.5=5, 3.7/1805=5, 3.6/1810=4...(9) HA GLU 85 + HB3 TYR 87 OK 11 69 - 15 - 76/2.5=4, 252/4.0=3, 3.0/1813=2, 951/4.3=1 HA GLU 85 - HB3 TYR 287 poor 8 69 - 12 - 76/2.5=2, 3.0/1813=2, 252/4.0=2, 6.7/2556=1 Peak 1137 from c13no.peaks (4.34, 2.89, 39.20 ppm; 4.41 A): 6 out of 12 assignments used, quality = 0.83: * HA ASN 65 + HB3 ASN 65 OK 50 50 - 100 - 3.0=100 HA ASN 65 + HB3 ASN 265 OK 28 50 - 56 - 273/1.8=11, 1542=9, ~416=9, 3.6/717=8...(13) HA ASN 65 + HB3 TYR 101 OK 20 70 - 29 - 917/3.8=18, 1542=4, 2.9/412=2, 3.6/717=2 HA ASN 65 + HB3 TYR 301 OK 19 70 - 28 - 917/4.0=17, 1542=4, 2.9/412=2, 3.6/717=2 HA ASN 65 + HB2 ASN 38 OK 15 72 - 21 - 1542=3, 155/5.8=3, 3.6/717=3, 2.9/412=2...(8) HA ASN 65 + HB2 ASN 238 OK 14 72 - 20 - 1542=3, 3.6/717=3, 155/5.9=3, 2.9/412=2...(8) HA ALA 96 - HB3 ASN 65 poor 5 27 - 19 - 723/4.4=4, 1573/3.5=3, 418/3.9=3, 1044/3.5=2...(8) HA ALA 96 - HB3 ASN 265 poor 5 27 - 18 - 723/4.4=4, 1573/3.5=3, 418/4.0=3, 1044/3.5=2...(6) HA ALA 96 - HB2 ASN 238 lone 1 41 - 3 - HA ALA 96 - HB2 ASN 38 lone 1 41 - 3 - HA ALA 96 - HB3 TYR 101 lone 1 40 - 2 - HA ALA 96 - HB3 TYR 301 lone 1 40 - 2 - Peak 1138 from c13no.peaks (4.55, 2.89, 39.20 ppm; 3.84 A): 2 out of 18 assignments used, quality = 0.83: * HA TYR 101 + HB3 TYR 101 OK 80 80 - 100 - 3.0=100 HA TYR 101 + HB3 TYR 301 OK 16 80 - 20 - 3.6/1517=4, 3.0/80=4, 1/4.6=3, ~2376=3...(7) HA TYR 101 - HB3 ASN 65 poor 7 50 - 13 - ~917=6, 3.0/80=3, ~1137=1 HA TYR 101 - HB2 ASN 238 lone 6 79 - 8 - ~87=3, 3.0/80=2 HA TYR 101 - HB2 ASN 38 lone 6 79 - 8 - ~87=3, 3.0/80=2 HA TYR 101 - HB3 ASN 265 poor 6 50 - 12 - ~917=6, 3.0/80=3, ~1137=1 HA MET 98 - HB2 ASN 38 lone 5 78 - 6 - ~270=5 HA MET 98 - HB2 ASN 238 lone 5 78 - 6 - ~270=5 HA LEU 45 - HB3 TYR 101 lone 2 78 - 3 - HA LEU 45 - HB3 TYR 301 lone 2 78 - 3 - HA LEU 45 - HB2 ASN 38 lone 1 77 - 2 - HA LEU 45 - HB2 ASN 238 lone 1 77 - 2 - HA MET 98 - HB3 TYR 101 lone 1 79 - 1 - HA MET 98 - HB3 TYR 301 lone 1 79 - 1 - HA LEU 45 - HB3 ASN 265 lone 0 49 - 1 - HA LEU 45 - HB3 ASN 65 lone 0 49 - 1 - HA MET 98 - HB3 ASN 65 lone 0 50 - 0 - HA MET 98 - HB3 ASN 265 lone 0 50 - 0 - Peak 1148 from c13no.peaks (4.07, 4.07, 55.79 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1149 from c13no.peaks (1.49, 3.95, 63.79 ppm; 4.55 A): 2 out of 16 assignments used, quality = 0.82: * HG12 ILE 61 + HA ILE 61 OK 59 59 - 100 - 4.1=100 HG12 ILE 61 + HA ILE 261 OK 57 59 - 97 - 1582=20, 2.1/325=17, 3.0/556=16, 3.2/191=16...(33) HG3 LYS 67 - HA ILE 261 poor 7 48 - 16 - ~1580=4, 193/3.2=2, 460/3.0=2, 1155/3.0=2...(6) HG3 LYS 67 - HA ILE 61 poor 7 48 - 16 - ~1580=4, 193/3.2=2, 460/3.0=2, 1155/3.0=2...(6) HG2 LYS 76 - HA ILE 261 lone 5 48 - 10 - ~1580=3, 7.7/531=2, 1155/3.0=1 HG2 LYS 76 - HA ILE 61 lone 5 48 - 10 - ~1580=3, 7.7/531=1, 1155/3.0=1 HD2 LYS 80 - HA ILE 261 lone 2 53 - 4 - HD2 LYS 80 - HA ILE 61 lone 2 53 - 4 - QB ALA 96 - HA ILE 261 lone 2 48 - 4 - QB ALA 96 - HA ILE 61 lone 2 48 - 4 - HG3 LYS 80 - HA ILE 261 lone 2 48 - 4 - HG3 LYS 80 - HA ILE 61 lone 2 48 - 4 - HG2 LYS 80 - HA ILE 261 lone 2 41 - 4 - HG2 LYS 80 - HA ILE 61 lone 2 41 - 4 - QB ALA 92 - HA ILE 261 lone 1 29 - 4 - 8.6/208=2 QB ALA 92 - HA ILE 61 lone 1 29 - 4 - 8.6/208=2 Peak 1150 from c13no.peaks (1.33, 3.95, 63.79 ppm; 4.75 A): 6 out of 14 assignments used, quality = 0.93: * HG13 ILE 61 + HA ILE 61 OK 58 58 - 100 - 4.1=100 HG13 ILE 61 + HA ILE 261 OK 56 58 - 97 - 2.1/325=18, 1.8/1582=18, 2632=17, 3.0/556=17...(35) HB3 LEU 50 + HA ILE 261 OK 23 49 - 46 - ~2137=9, 1666/3.0=5, 3.7/600=4, ~1664=3...(19) HB3 LEU 50 + HA ILE 61 OK 22 49 - 46 - ~2137=9, 1666/3.0=5, 3.7/600=4, ~1664=3...(19) HB3 ARG 58 + HA ILE 261 OK 20 59 - 33 - 1523/8.3=4, 456/3.0=4, 1156/3.0=3, 1100/4.1=3...(13) HB3 ARG 58 + HA ILE 61 OK 19 59 - 32 - 1523/8.0=5, 456/3.0=4, 1156/3.0=3, 1100/4.2=3...(13) HG LEU 45 - HA ILE 261 poor 9 44 - 21 - 2.1/2000=4, 3.0/1693=3, 822/8.3=2, 3.0/1694=2...(8) HG LEU 45 - HA ILE 61 poor 9 44 - 20 - 2.1/2000=4, 3.0/1693=2, 822/8.7=2, 3.0/1694=2...(8) HG2 ARG 94 - HA ILE 261 poor 8 57 - 13 - 2632=2, 1590/3.0=2, 1594/3.6=2, 1225/3.0=1...(6) HG2 ARG 94 - HA ILE 61 poor 8 57 - 13 - 2632=2, 1590/3.0=2, 1594/3.6=1, 1225/3.0=1...(6) HG3 ARG 58 - HA ILE 261 poor 5 29 - 16 - 7.4/85=2, ~456=2, ~1156=2, ~194=1...(8) HG3 ARG 58 - HA ILE 61 poor 4 29 - 15 - ~456=2, 7.4/85=2, ~1156=2, ~194=1...(8) HG LEU 79 - HA ILE 261 lone 1 35 - 2 - HG LEU 79 - HA ILE 61 lone 1 35 - 2 - Peak 1153 from c13no.peaks (1.49, 0.94, 14.09 ppm; 3.18 A): 2 out of 16 assignments used, quality = 1.00: * HG12 ILE 61 + QD1 ILE 61 OK 100 100 - 100 - 2.1=100 HG12 ILE 61 + QD1 ILE 261 OK 84 100 - 84 - 1221=14, 779/2.1=11, 3.2/196=9, 1.8/328=9...(35) HG3 LYS 67 - QD1 ILE 261 poor 10 90 - 11 - ~1580=2, 5.0/1540=1 HG3 LYS 67 - QD1 ILE 61 poor 9 90 - 10 - ~1580=2, 5.0/1540=1 HG2 LYS 76 - QD1 ILE 261 lone 4 90 - 4 - ~1580=1 HG2 LYS 76 - QD1 ILE 61 lone 4 90 - 4 - ~1580=1 QB ALA 96 - QD1 ILE 261 lone 2 90 - 3 - QB ALA 96 - QD1 ILE 61 lone 2 90 - 3 - HG3 LYS 80 - QD1 ILE 261 lone 2 90 - 2 - HD2 LYS 80 - QD1 ILE 261 lone 2 96 - 2 - HG3 LYS 80 - QD1 ILE 61 lone 2 90 - 2 - HD2 LYS 80 - QD1 ILE 61 lone 2 96 - 2 - HG2 LYS 80 - QD1 ILE 261 lone 2 80 - 2 - HG2 LYS 80 - QD1 ILE 61 lone 1 80 - 2 - QB ALA 92 - QD1 ILE 261 lone 1 60 - 2 - QB ALA 92 - QD1 ILE 61 lone 1 60 - 2 - Peak 1155 from c13no.peaks (1.49, 1.99, 39.17 ppm; 3.62 A): 2 out of 16 assignments used, quality = 0.96: * HG12 ILE 61 + HB ILE 61 OK 83 83 - 100 - 3.0=100 HG12 ILE 61 + HB ILE 261 OK 78 83 - 94 - 1224=16, 2.1/326=13, 773/2.1=12, 3.2/192=12...(44) HG3 LYS 67 - HB ILE 261 poor 8 70 - 12 - 1.8/1580=4, 193/2.1=2, 1153/3.2=1 HG3 LYS 67 - HB ILE 61 poor 8 70 - 12 - 1.8/1580=4, 193/2.1=2, 1153/3.2=1 HG2 LYS 76 - HB ILE 261 lone 6 70 - 8 - 1.8/1580=3, 3.0/1580=1 HG2 LYS 76 - HB ILE 61 lone 6 70 - 8 - 1.8/1580=3, 3.0/1580=1 HD2 LYS 80 - HB ILE 261 lone 2 77 - 3 - HD2 LYS 80 - HB ILE 61 lone 2 77 - 3 - HG3 LYS 80 - HB ILE 261 lone 2 70 - 3 - QB ALA 96 - HB ILE 261 lone 2 70 - 3 - HG3 LYS 80 - HB ILE 61 lone 2 70 - 3 - QB ALA 96 - HB ILE 61 lone 2 70 - 3 - HG2 LYS 80 - HB ILE 261 lone 2 61 - 3 - HG2 LYS 80 - HB ILE 61 lone 2 61 - 3 - QB ALA 92 - HB ILE 261 lone 1 43 - 1 - QB ALA 92 - HB ILE 61 lone 1 43 - 1 - Peak 1156 from c13no.peaks (1.33, 1.99, 39.17 ppm; 3.77 A): 2 out of 14 assignments used, quality = 0.96: * HG13 ILE 61 + HB ILE 61 OK 82 82 - 100 - 3.0=100 HG13 ILE 61 + HB ILE 261 OK 78 82 - 95 - 1225=16, 1.8/1155=15, 2.1/326=14, 3.2/192=12...(44) HB3 ARG 58 - HB ILE 261 OK 23 83 - 28 - 194/2.1=3, 1100/3.2=3, 6.6/1766=2, 6.0/2627=2...(13) HB3 ARG 58 - HB ILE 61 OK 22 83 - 27 - 1100/3.2=2, 194/2.1=2, 456/4.0=2, 6.0/2627=2...(13) HB3 LEU 50 - HB ILE 261 OK 18 71 - 25 - 1666/3.9=3, 2469/3.2=2, 194/2.1=2, 1150/3.0=2...(10) HB3 LEU 50 - HB ILE 61 OK 17 71 - 24 - 1666/4.0=3, 2469/3.2=2, 194/2.1=2, 1150/3.0=2...(10) HG2 ARG 94 - HB ILE 261 poor 9 82 - 11 - 1225=2, ~774=2, 780/2.1=1 HG2 ARG 94 - HB ILE 61 poor 9 82 - 11 - 1225=2, ~774=1, 780/2.1=1 HG3 ARG 58 - HB ILE 261 poor 9 43 - 20 - 7.5/1766=2, 6.7/2627=2, 7.5/1769=1, 8.1/325=1...(9) HG3 ARG 58 - HB ILE 61 poor 8 43 - 19 - 6.7/2627=2, 7.5/1766=1, 7.5/1769=1, 8.1/325=1...(6) HG LEU 45 - HB ILE 261 poor 6 64 - 10 - ~2000=1, ~1693=1 HG LEU 45 - HB ILE 61 lone 6 64 - 10 - ~2000=1 HG LEU 79 - HB ILE 61 lone 1 52 - 1 - HG LEU 79 - HB ILE 261 lone 1 52 - 1 - Peak 1157 from c13no.peaks (3.95, 3.95, 63.79 ppm; diagonal): 0 out of 1 assignment used, low quality = 0.44: ! HA ILE 61 - HA ILE 61 OK 44 44 - 100 Peak 1158 from c13no.peaks (2.39, 2.61, 42.19 ppm; 2.97 A): 2 out of 8 assignments used, quality = 0.93: * HB3 ASP 42 + HB2 ASP 42 OK 89 89 - 100 - 1.8=100 HB3 ASP 42 + HB2 ASP 242 OK 39 89 - 44 - 1160=13, ~1160=5, 1709/3.0=5, 3.0/1710=5...(12) HG2 GLN 89 - HB2 ASP 42 lone 1 87 - 1 - HG3 GLN 89 - HB2 ASP 42 lone 1 87 - 1 - HG2 GLN 89 - HB2 ASP 242 lone 1 87 - 1 - HG3 GLN 89 - HB2 ASP 242 lone 1 87 - 1 - HG2 GLN 81 - HB2 ASP 42 lone 1 86 - 1 - HG2 GLN 81 - HB2 ASP 242 lone 1 86 - 1 - Peak 1159 from c13no.peaks (2.39, 2.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HB3 ASP 42 + HB3 ASP 42 OK 89 89 - 100 Peak 1160 from c13no.peaks (2.61, 2.39, 42.19 ppm; 2.94 A): 2 out of 4 assignments used, quality = 0.94: * HB2 ASP 42 + HB3 ASP 42 OK 90 90 - 100 - 1.8=100 HB2 ASP 42 + HB3 ASP 242 OK 39 90 - 44 - 1158=14, ~1158=5, 3.0/1709=5, 1710/3.0=5...(12) HB3 ASP 36 - HB3 ASP 242 OK 12 89 - 13 - 2500/3.0=2, 3.0/1709=2, 2434/4.8=1, ~1760=1...(7) HB3 ASP 36 - HB3 ASP 42 OK 11 89 - 13 - 2500/3.0=2, 3.0/1709=2, 2434/4.8=1, ~1760=1...(7) Peak 1162 from c13no.peaks (1.85, 0.28, 24.36 ppm; 3.94 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 66 + QD1 LEU 66 OK 97 97 - 100 - 3.1=100 HB3 LEU 66 + QD1 LEU 266 OK 91 97 - 94 - 1.8/1172=17, 3.0/818=17, 3.0/242=17, 1122=15...(43) HB3 LEU 54 - QD1 LEU 266 OK 42 100 - 42 - 1122=7, 5.8/1899=6, 7.4/2239=4, 7.4/2235=4...(16) HB3 LEU 54 - QD1 LEU 66 OK 41 100 - 42 - 1122=7, 5.8/1899=6, 7.4/2239=4, 7.4/2235=4...(16) HB3 ARG 71 - QD1 LEU 66 OK 19 98 - 19 - 6.6/256=5, 7.9/141=3, 7.1/2656=2, 1164/2.1=1...(6) HB3 ARG 71 - QD1 LEU 266 OK 19 98 - 19 - 6.6/256=5, 7.9/141=3, 7.1/2656=2, 1164/2.1=1 HG3 ARG 71 - QD1 LEU 266 OK 13 97 - 14 - 7.4/256=4, 8.0/2656=1, 2610/6.4=1 HG3 ARG 71 - QD1 LEU 66 OK 13 97 - 13 - 7.4/256=4, 8.0/2656=1, 2610/6.3=1 HB3 ARG 94 - QD1 LEU 66 lone 4 96 - 4 - HB3 ARG 94 - QD1 LEU 266 lone 4 96 - 4 - Peak 1163 from c13no.peaks (2.85, 0.28, 24.36 ppm; 3.37 A): 2 out of 4 assignments used, quality = 0.94: HA LEU 66 + QD1 LEU 266 OK 79 97 - 82 - 242=22, 3.7/818=10, 3.0/1172=10, 946/2.1=9...(30) * HA LEU 66 + QD1 LEU 66 OK 73 97 - 76 - 4.0=59, 3.0/722=9, 3.6/1525=7, ~721=5...(15) HB3 ASN 65 - QD1 LEU 66 OK 24 60 - 39 - 6.6=13, 4.4/722=7, 6.1/242=4, 817/2.1=3...(14) HB3 ASN 65 - QD1 LEU 266 OK 22 60 - 36 - 4.4/722=6, 6.1/242=4, 6.6/821=3, 6.8/1172=3...(17) Peak 1164 from c13no.peaks (1.87, 0.94, 26.65 ppm; 3.37 A): 2 out of 20 assignments used, quality = 1.00: * HB3 LEU 66 + HG LEU 66 OK 100 100 - 100 - 3.0=100 HB3 LEU 66 + HG LEU 266 OK 86 100 - 86 - 3.1/818=12, 1120=12, 3.1/819=11, 1122/2.1=8...(37) HB3 LEU 54 - HG LEU 266 OK 26 95 - 28 - 1122/2.1=4, 1120=4, 5.8/2643=4, 1121/2.1=3...(12) HB3 LEU 54 - HG LEU 66 OK 26 95 - 28 - 1122/2.1=4, 1120=4, 5.8/2643=4, 1121/2.1=3...(11) HB3 LYS 67 - HG LEU 266 OK 23 70 - 33 - 3.9/1903=7, 3.0/1647=3, 7.0/818=2, 6.6/817=2...(16) HB3 LYS 67 - HG LEU 66 OK 22 70 - 32 - 8.1=7, 3.9/1903=7, 3.0/1647=3, 1655/3.0=2...(13) HB3 ARG 71 - HG LEU 66 OK 11 99 - 11 - 6.6/172=2, 7.9/139=2, 1162/2.1=1 HB3 ARG 71 - HG LEU 266 OK 11 99 - 11 - 6.6/172=2, 7.9/139=2, 1162/2.1=1 HB3 HIS 75 - HG LEU 66 lone 5 84 - 6 - HB3 HIS 75 - HG LEU 266 lone 5 84 - 6 - HG3 ARG 71 - HG LEU 266 lone 5 70 - 7 - 7.4/172=2 HG3 ARG 71 - HG LEU 66 lone 5 70 - 6 - 7.4/172=2 HB3 ARG 94 - HG LEU 66 lone 3 100 - 3 - HB3 ARG 94 - HG LEU 266 lone 3 100 - 3 - HB2 GLU 40 - HG LEU 266 lone 3 65 - 5 - ~287=2 HB2 GLU 40 - HG LEU 66 lone 3 65 - 5 - ~287=2 HB2 ARG 78 - HG LEU 66 lone 2 80 - 3 - HB2 ARG 78 - HG LEU 266 lone 2 80 - 3 - HB VAL 102 - HG LEU 66 lone 2 82 - 2 - HB VAL 102 - HG LEU 266 lone 2 82 - 2 - Peak 1165 from c13no.peaks (0.94, 0.93, 26.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 66 + HG LEU 66 OK 100 100 - 100 Peak 1166 from c13no.peaks (0.76, 0.76, 26.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 66 + QD2 LEU 66 OK 100 100 - 100 Peak 1167 from c13no.peaks (1.87, 0.76, 26.58 ppm; 4.30 A): 2 out of 20 assignments used, quality = 1.00: * HB3 LEU 66 + QD2 LEU 66 OK 100 100 - 100 - 3.1=100 HB3 LEU 66 + QD2 LEU 266 OK 96 100 - 96 - 1.8/1171=17, 3.0/819=17, 1121=16, 3.1/898=15...(41) HB3 LYS 67 - QD2 LEU 66 OK 37 71 - 52 - 7.0=23, 3.9/570=11, 7.5/721=4, 1655/3.1=3...(14) HB3 LYS 67 - QD2 LEU 266 OK 35 71 - 49 - 3.9/570=10, 6.6/946=5, 7.0/821=5, 7.2/1171=4...(20) HB3 LEU 54 - QD2 LEU 66 OK 33 95 - 35 - 1122/2.1=6, 1121=5, 1164/2.1=3, 1115/4.0=3...(14) HB3 LEU 54 - QD2 LEU 266 OK 33 95 - 35 - 1122/2.1=6, 1121=5, 1164/2.1=3, 1115/4.0=3...(14) HB3 ARG 71 - QD2 LEU 66 OK 16 99 - 17 - 7.9/140=4, 1162/2.1=2, 1164/2.1=1 HB3 ARG 71 - QD2 LEU 266 OK 16 99 - 16 - 7.9/140=4, 1162/2.1=2, 1164/2.1=1 HB3 HIS 75 - QD2 LEU 66 poor 9 85 - 11 - ~2027=1 HB3 HIS 75 - QD2 LEU 266 poor 9 85 - 11 - ~2027=1 HB2 ARG 78 - QD2 LEU 266 lone 6 80 - 8 - 7.3/548=1 HB2 ARG 78 - QD2 LEU 66 lone 6 80 - 8 - 7.3/548=1 HG3 ARG 71 - QD2 LEU 66 lone 6 71 - 9 - 1162/2.1=1, ~1162=1, 2610/6.3=1 HG3 ARG 71 - QD2 LEU 266 lone 6 71 - 8 - 1162/2.1=1, 2610/6.4=1, ~1162=1 HB3 ARG 94 - QD2 LEU 66 lone 5 100 - 5 - HB3 ARG 94 - QD2 LEU 266 lone 5 100 - 5 - HB2 GLU 40 - QD2 LEU 66 lone 4 65 - 7 - ~287=3 HB2 GLU 40 - QD2 LEU 266 lone 4 65 - 7 - ~287=3 HB VAL 102 - QD2 LEU 66 lone 3 83 - 3 - HB VAL 102 - QD2 LEU 266 lone 3 83 - 3 - Peak 1168 from c13no.peaks (2.85, 0.76, 26.58 ppm; 5.50 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 66 + QD2 LEU 66 OK 96 96 - 100 - 4.0=100 HA LEU 66 + QD2 LEU 266 OK 95 96 - 98 - 242/2.1=25, 946=22, 3.0/1171=19, 4.0/821=19...(32) HB3 ASN 65 + QD2 LEU 66 OK 48 60 - 81 - 6.6=57, 4.4/721=16, 7.7/570=7, 1163/2.1=6...(16) HB3 ASN 65 - QD2 LEU 266 OK 43 60 - 72 - 4.4/721=15, 6.6/821=11, 6.1/946=11, 6.8/1171=9...(19) Peak 1169 from c13no.peaks (1.02, 1.02, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HB2 LEU 66 + HB2 LEU 66 OK 97 97 - 100 Peak 1170 from c13no.peaks (0.94, 1.02, 41.87 ppm; 3.81 A): 4 out of 12 assignments used, quality = 1.00: * HG LEU 66 + HB2 LEU 66 OK 97 97 - 100 - 3.0=100 HG LEU 66 + HB2 LEU 266 OK 91 97 - 94 - 818/3.1=15, 2.1/1172=15, 819/3.1=14, 2.1/1171=13...(42) QD1 ILE 61 + HB2 LEU 266 OK 50 97 - 52 - 2.1/773=5, 329=5, 2.1/780=4, 1120/1.8=4...(26) QD1 ILE 61 + HB2 LEU 66 OK 49 97 - 51 - 2.1/773=5, 329=5, 2.1/780=4, 1120/1.8=4...(25) QD1 LEU 50 - HB2 LEU 266 OK 15 97 - 16 - 7.1/2703=3, 1120/1.8=1, 897/3.1=1, 241/3.0=1...(6) QD1 LEU 50 - HB2 LEU 66 OK 15 97 - 16 - 7.1/2703=3, 897/3.1=1, 1120/1.8=1, 241/3.0=1 HB2 ARG 58 - HB2 LEU 266 lone 5 63 - 8 - 4.0/1650=2, 8.7/2704=1 HB2 ARG 58 - HB2 LEU 66 lone 5 63 - 8 - 4.0/1650=2, 8.7/2704=1 QG2 VAL 84 - HB2 LEU 266 lone 2 84 - 2 - QG2 VAL 84 - HB2 LEU 66 lone 1 84 - 2 - QD2 LEU 82 - HB2 LEU 266 lone 1 58 - 2 - QD2 LEU 82 - HB2 LEU 66 lone 1 58 - 2 - Peak 1171 from c13no.peaks (0.76, 1.02, 41.87 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + HB2 LEU 66 OK 97 97 - 100 - 3.1=100 QD2 LEU 66 + HB2 LEU 266 OK 94 97 - 96 - 2.1/1172=19, 819/3.0=16, 898/3.1=15, 1121/1.8=13...(43) QD2 LEU 79 - HB2 LEU 266 OK 11 80 - 14 - 898/3.1=2, 1121/1.8=2, 570/4.2=2, 946/3.0=2...(6) QD2 LEU 79 - HB2 LEU 66 OK 11 80 - 13 - 898/3.1=2, 1121/1.8=2, 570/4.2=2, 946/3.0=2...(6) Peak 1172 from c13no.peaks (0.28, 1.02, 41.87 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + HB2 LEU 66 OK 98 98 - 100 - 3.1=100 QD1 LEU 66 + HB2 LEU 266 OK 93 98 - 96 - 242/3.0=18, 818/3.0=18, 2.1/1171=15, 898/3.1=14...(45) Peak 1176 from c13no.peaks (2.39, 2.38, 34.72 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1177 from c13no.peaks (2.39, 2.12, 34.72 ppm; 3.43 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1178 from c13no.peaks (2.13, 2.12, 34.72 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1179 from c13no.peaks (3.51, 2.12, 34.72 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1180 from c13no.peaks (3.60, 2.12, 34.72 ppm; 5.44 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1181 from c13no.peaks (1.85, 2.38, 34.72 ppm; 3.88 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1182 from c13no.peaks (1.85, 2.12, 34.72 ppm; 3.90 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1183 from c13no.peaks (3.60, 4.68, 63.02 ppm; 5.15 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1184 from c13no.peaks (3.52, 4.68, 63.02 ppm; 3.72 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1185 from c13no.peaks (3.60, 3.59, 50.34 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1186 from c13no.peaks (2.13, 2.38, 34.72 ppm; 3.32 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1187 from c13no.peaks (1.84, 3.59, 50.34 ppm; 3.85 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1188 from c13no.peaks (1.84, 3.53, 50.35 ppm; 4.05 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1189 from c13no.peaks (3.02, 1.60, 34.45 ppm; 4.00 A): 2 out of 6 assignments used, quality = 0.97: * HD3 ARG 52 + HB2 ARG 52 OK 86 86 - 100 - 3.6=100 HD3 ARG 52 + HB2 ARG 252 OK 80 86 - 93 - 446=17, 448/3.0=15, 3.0/1198=15, 3.0/1197=15...(25) HB3 TYR 87 - HB2 ARG 252 OK 12 59 - 21 - ~1916=6, ~81=4, 745/3.8=4, ~271=3 HB3 TYR 87 - HB2 ARG 52 OK 12 59 - 20 - ~1916=6, ~81=4, 745/4.0=3, ~271=3 HE3 LYS 80 - HB2 ARG 252 lone 1 51 - 1 - HE3 LYS 80 - HB2 ARG 52 lone 1 51 - 1 - Peak 1191 from c13no.peaks (1.60, 1.60, 34.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * HB2 ARG 52 + HB2 ARG 52 OK 95 95 - 100 Peak 1197 from c13no.peaks (1.27, 1.60, 34.45 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.99: * HG2 ARG 52 + HB2 ARG 52 OK 95 95 - 100 - 2.9=100 HG2 ARG 52 + HB2 ARG 252 OK 90 95 - 95 - 1204/1.8=17, 1.8/1198=16, 1381/3.0=14, 1960=13...(40) HB3 LEU 45 - HB2 ARG 252 lone 6 66 - 10 - 2130/3.5=1, 447/3.5=1, 1204/1.8=1, 1381/3.0=1 HB3 LEU 45 - HB2 ARG 52 lone 6 66 - 9 - 2130/3.6=1, 447/3.6=1, 1381/2.9=1, 1204/1.8=1 Peak 1198 from c13no.peaks (1.13, 1.60, 34.45 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.99: * HG3 ARG 52 + HB2 ARG 52 OK 90 90 - 100 - 2.9=100 HG3 ARG 52 + HB2 ARG 252 OK 88 90 - 97 - 1.8/1197=19, 1205/1.8=18, 1381/3.0=15, 1958=13...(40) Peak 1200 from c13no.peaks (5.04, 1.60, 34.45 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 52 + HB2 ARG 52 OK 96 96 - 100 - 3.0=100 HA ARG 52 + HB2 ARG 252 OK 89 96 - 94 - 1208/1.8=18, 3.0/1201=13, 2.9/2652=13, 1379/3.0=12...(34) Peak 1201 from c13no.peaks (1.44, 1.60, 34.45 ppm; 3.08 A): 2 out of 16 assignments used, quality = 0.99: * HB3 ARG 52 + HB2 ARG 52 OK 96 96 - 100 - 1.8=100 HB3 ARG 52 + HB2 ARG 252 OK 82 96 - 86 - 1202=16, 2.9/1197=10, 1204/3.0=9, 2.9/1198=9...(32) HB2 LEU 79 - HB2 ARG 252 OK 10 94 - 11 - 1124=2, ~1202=1 HB2 LEU 79 - HB2 ARG 52 poor 10 94 - 10 - 1124=2 QB ALA 39 - HB2 ARG 252 lone 7 82 - 8 - 5.0/2655=4 QB ALA 55 - HB2 ARG 252 lone 7 90 - 7 - 755/4.4=1 QB ALA 39 - HB2 ARG 52 lone 7 82 - 8 - 5.0/2655=4 QB ALA 55 - HB2 ARG 52 lone 6 90 - 6 - 755/4.2=1 HG2 LYS 77 - HB2 ARG 252 lone 3 83 - 3 - HG2 ARG 78 - HB2 ARG 252 lone 3 94 - 3 - HG2 LYS 77 - HB2 ARG 52 lone 3 83 - 3 - HG2 ARG 78 - HB2 ARG 52 lone 3 94 - 3 - QB ALA 92 - HB2 ARG 252 lone 1 78 - 1 - QB ALA 92 - HB2 ARG 52 lone 1 78 - 1 - HG2 LYS 80 - HB2 ARG 252 lone 1 59 - 1 - HG2 LYS 80 - HB2 ARG 52 lone 1 59 - 1 - Peak 1202 from c13no.peaks (1.60, 1.44, 34.45 ppm; 3.10 A): 2 out of 12 assignments used, quality = 0.99: * HB2 ARG 52 + HB3 ARG 52 OK 96 96 - 100 - 1.8=100 HB2 ARG 52 + HB3 ARG 252 OK 82 96 - 86 - 1201=17, 2.9/1204=10, 2.9/1205=9, 1197/3.0=9...(32) HG LEU 50 - HB3 ARG 252 OK 16 76 - 21 - 4.8/602=2, 738/3.8=2, 1272/9.0=2, 798/8.5=2...(8) HB3 LEU 79 - HB3 ARG 252 OK 12 97 - 13 - 1125=2, 1960/3.0=1, 1958/3.0=1 HB3 LEU 79 - HB3 ARG 52 OK 12 97 - 12 - 1125=2, 1960/2.9=1, 1958/2.9=1 HG LEU 50 - HB3 ARG 52 poor 10 76 - 13 - 4.8/602=2, 434/6.8=1, 738/4.0=1 HB2 LEU 82 - HB3 ARG 252 lone 7 95 - 8 - HB2 LEU 82 - HB3 ARG 52 lone 7 95 - 7 - HB2 PRO 46 - HB3 ARG 252 lone 1 65 - 2 - HB2 PRO 46 - HB3 ARG 52 lone 1 65 - 2 - HD2 LYS 76 - HB3 ARG 252 lone 1 62 - 1 - HD2 LYS 76 - HB3 ARG 52 lone 1 62 - 1 - Peak 1203 from c13no.peaks (1.44, 1.44, 34.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HB3 ARG 52 + HB3 ARG 52 OK 96 96 - 100 Peak 1204 from c13no.peaks (1.27, 1.44, 34.45 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 52 + HB3 ARG 52 OK 96 96 - 100 - 2.9=100 HG2 ARG 52 + HB3 ARG 252 OK 91 96 - 95 - 1197/1.8=17, 1.8/1205=16, 1959=15, 1381/3.0=14...(41) HB3 LEU 45 - HB3 ARG 252 lone 6 67 - 9 - 2130/3.5=1, 447/3.5=1, 1197/1.8=1, 1381/3.0=1 HB3 LEU 45 - HB3 ARG 52 lone 6 67 - 8 - 2130/3.6=1, 447/3.6=1, 1197/1.8=1, 1381/2.9=1 Peak 1205 from c13no.peaks (1.13, 1.44, 34.45 ppm; 3.82 A): 2 out of 2 assignments used, quality = 0.99: * HG3 ARG 52 + HB3 ARG 52 OK 91 91 - 100 - 2.9=100 HG3 ARG 52 + HB3 ARG 252 OK 88 91 - 97 - 1.8/1204=18, 1198/1.8=18, 1381/3.0=15, 1957=15...(41) Peak 1206 from c13no.peaks (3.02, 1.44, 34.45 ppm; 4.20 A): 2 out of 6 assignments used, quality = 0.98: * HD3 ARG 52 + HB3 ARG 52 OK 87 87 - 100 - 3.6=100 HD3 ARG 52 + HB3 ARG 252 OK 82 87 - 94 - 1189/1.8=17, 3.0/1205=17, 448/3.0=17, 3.0/1204=17...(25) HB3 TYR 87 - HB3 ARG 252 OK 14 60 - 24 - ~1916=6, 2.5/81=6, 745/3.8=4, 4.5/238=4 HB3 TYR 87 - HB3 ARG 52 OK 14 60 - 23 - ~1916=7, 2.5/81=6, 745/4.0=4, 4.5/238=3 HE3 LYS 80 - HB3 ARG 252 lone 1 52 - 1 - HE3 LYS 80 - HB3 ARG 52 lone 1 52 - 1 - Peak 1207 from c13no.peaks (2.97, 1.44, 34.45 ppm; 4.16 A): 2 out of 20 assignments used, quality = 1.00: * HD2 ARG 52 + HB3 ARG 52 OK 96 96 - 100 - 3.6=100 HD2 ARG 52 + HB3 ARG 252 OK 90 96 - 94 - 3.0/1205=16, 3.0/1204=16, 2131/3.0=16, 1.8/1206=16...(24) HB2 TYR 59 - HB3 ARG 252 OK 38 87 - 44 - 2.5/91=11, ~1873=7, 4.4/224=6, ~90=6...(11) HB2 TYR 59 - HB3 ARG 52 OK 38 87 - 43 - 2.5/91=11, ~1873=7, 4.4/224=6, ~90=6...(11) HD2 ARG 94 - HB3 ARG 252 lone 7 96 - 7 - 6.3/56=3 HD2 ARG 94 - HB3 ARG 52 lone 6 96 - 7 - 6.3/56=3 HD2 ARG 58 - HB3 ARG 252 lone 4 74 - 5 - 7.8/1871=3 HD2 ARG 58 - HB3 ARG 52 lone 4 74 - 5 - 7.8/1871=2 HB2 HIS 75 - HB3 ARG 252 lone 3 97 - 3 - HB2 HIS 75 - HB3 ARG 52 lone 2 97 - 3 - HE3 LYS 76 - HB3 ARG 252 lone 2 96 - 2 - HE3 LYS 76 - HB3 ARG 52 lone 2 96 - 2 - HB3 HIS 69 - HB3 ARG 52 lone 2 87 - 2 - HB3 HIS 69 - HB3 ARG 252 lone 2 87 - 2 - HE3 LYS 67 - HB3 ARG 252 lone 1 92 - 1 - HE3 LYS 67 - HB3 ARG 52 lone 1 92 - 1 - HE3 LYS 80 - HB3 ARG 252 lone 1 82 - 1 - HG SER 63 - HB3 ARG 252 lone 1 97 - 1 - HE3 LYS 80 - HB3 ARG 52 lone 1 82 - 1 - HG SER 63 - HB3 ARG 52 lone 1 97 - 1 - Peak 1208 from c13no.peaks (5.04, 1.44, 34.45 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 52 + HB3 ARG 52 OK 96 96 - 100 - 3.0=100 HA ARG 52 + HB3 ARG 252 OK 90 96 - 93 - 1200/1.8=19, 3.0/1201=14, 1379/3.0=12, 2.9/2651=12...(32) Peak 1209 from c13no.peaks (5.04, 5.06, 54.73 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: * HA ARG 52 + HA ARG 52 OK 86 86 - 100 Peak 1213 from c13no.peaks (2.98, 3.02, 44.03 ppm; 2.56 A): 3 out of 21 assignments used, quality = 0.92: HD2 ARG 52 + HD3 ARG 52 OK 84 84 - 100 - 1.8=100 HD2 ARG 52 + HD3 ARG 252 OK 37 84 - 44 - 3.0/448=6, 2131/3.0=6, 2130/3.0=5, 3.0/447=5...(15) HD3 ARG 52 + HD3 ARG 252 OK 16 51 - 31 - 3.0/448=6, 3.0/447=5, 3.6/584=4, 3.6/1206=4...(11) HB2 TYR 59 - HD3 ARG 252 lone 6 67 - 8 - 4.4/1879=2, 1956/3.0=1, 1214/3.5=1, 1955/3.0=1 HB2 TYR 59 - HD3 ARG 52 lone 5 67 - 8 - 4.4/1879=2, 1956/3.0=1, 1214/3.6=1, 1955/3.0=1 HD2 ARG 94 - HD3 ARG 252 lone 1 84 - 1 - HE3 LYS 76 - HD3 ARG 252 lone 1 84 - 1 - HD2 ARG 94 - HD3 ARG 52 lone 1 84 - 1 - HE3 LYS 76 - HD3 ARG 52 lone 1 84 - 1 - HD2 ARG 58 - HD3 ARG 252 lone 1 51 - 1 - HB2 HIS 75 - HD3 ARG 252 lone 1 85 - 1 - HD2 ARG 58 - HD3 ARG 52 lone 1 51 - 1 - HB2 HIS 75 - HD3 ARG 52 lone 1 85 - 1 - HB3 HIS 69 - HD3 ARG 252 lone 0 67 - 1 - HE3 LYS 80 - HD3 ARG 252 lone 0 81 - 1 - HB3 HIS 69 - HD3 ARG 52 lone 0 67 - 1 - HE3 LYS 80 - HD3 ARG 52 lone 0 81 - 0 - HE3 LYS 67 - HD3 ARG 252 lone 0 87 - 0 - HG SER 63 - HD3 ARG 252 lone 0 85 - 0 - HE3 LYS 67 - HD3 ARG 52 lone 0 87 - 0 - HG SER 63 - HD3 ARG 52 lone 0 85 - 0 - Reference assignment not found: HD3 ARG 52 - HD3 ARG 52 Peak 1214 from c13no.peaks (2.97, 1.60, 34.45 ppm; 4.10 A): 2 out of 20 assignments used, quality = 1.00: * HD2 ARG 52 + HB2 ARG 52 OK 96 96 - 100 - 3.6=100 HD2 ARG 52 + HB2 ARG 252 OK 89 96 - 93 - 1.8/584=16, 2128=16, 3.0/1198=16, 3.0/1197=16...(23) HB2 TYR 59 - HB2 ARG 252 OK 39 86 - 45 - 2.5/1873=10, ~91=7, ~1871=6, 1.8/1768=5...(12) HB2 TYR 59 - HB2 ARG 52 OK 38 86 - 44 - 2.5/1873=9, ~91=7, ~1871=6, 1.8/1768=5...(12) HD2 ARG 94 - HB2 ARG 252 lone 7 96 - 7 - 5.2/266=2, 6.3/60=2, 6.3/177=1 HD2 ARG 94 - HB2 ARG 52 lone 7 96 - 7 - 5.2/266=2, 6.3/60=2, 6.3/177=1 HD2 ARG 58 - HB2 ARG 252 lone 5 73 - 7 - 7.8/1873=2, 8.8/1767=1 HD2 ARG 58 - HB2 ARG 52 lone 5 73 - 7 - 7.8/1873=2, 8.8/1767=1 HE3 LYS 76 - HB2 ARG 252 lone 2 96 - 2 - HE3 LYS 76 - HB2 ARG 52 lone 2 96 - 2 - HB2 HIS 75 - HB2 ARG 252 lone 2 96 - 2 - HB3 HIS 69 - HB2 ARG 52 lone 2 86 - 2 - HB3 HIS 69 - HB2 ARG 252 lone 2 86 - 2 - HB2 HIS 75 - HB2 ARG 52 lone 2 96 - 2 - HE3 LYS 80 - HB2 ARG 252 lone 1 82 - 2 - HE3 LYS 80 - HB2 ARG 52 lone 1 82 - 2 - HE3 LYS 67 - HB2 ARG 252 lone 1 91 - 1 - HE3 LYS 67 - HB2 ARG 52 lone 1 91 - 1 - HG SER 63 - HB2 ARG 252 lone 1 96 - 1 - HG SER 63 - HB2 ARG 52 lone 1 96 - 1 - Peak 1217 from c13no.peaks (2.97, 2.97, 44.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HD2 ARG 52 + HD2 ARG 52 OK 97 97 - 100 Peak 1221 from c13no.peaks (0.93, 1.49, 27.63 ppm; 3.05 A): 2 out of 12 assignments used, quality = 1.00: * QD1 ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 2.1=100 QD1 ILE 61 + HG12 ILE 261 OK 81 100 - 82 - 1153=16, 2.1/779=11, 196/3.2=9, 328/1.8=9...(35) HG LEU 66 - HG12 ILE 261 OK 27 100 - 27 - 3.0/773=3, 781/1.8=3, 196/3.2=2, 559/2.9=2...(15) HG LEU 66 - HG12 ILE 61 OK 27 100 - 27 - 3.0/773=3, 781/1.8=3, 196/3.2=2, 559/3.0=2...(15) QD1 LEU 50 - HG12 ILE 261 OK 15 100 - 15 - 781/1.8=2, 3.1/772=1, 559/2.9=1, 196/3.2=1 QD1 LEU 50 - HG12 ILE 61 OK 15 100 - 15 - 781/1.8=2, 3.1/772=1, 559/3.0=1, 196/3.2=1...(6) HB2 ARG 58 - HG12 ILE 261 poor 7 64 - 11 - 1.8/772=2, ~1100=1, ~328=1 HB2 ARG 58 - HG12 ILE 61 poor 7 64 - 11 - 1.8/772=2, ~1100=1, ~328=1 QG2 VAL 84 - HG12 ILE 261 lone 4 86 - 5 - ~1567=1, ~2161=1 QG2 VAL 84 - HG12 ILE 61 lone 4 86 - 5 - ~1567=1, ~2161=1 QD2 LEU 82 - HG12 ILE 261 lone 0 64 - 1 - QD2 LEU 82 - HG12 ILE 61 lone 0 64 - 1 - Peak 1222 from c13no.peaks (1.33, 1.33, 27.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + HG13 ILE 61 OK 99 99 - 100 HG2 ARG 94 + HG2 ARG 94 OK 98 98 - 100 Peak 1223 from c13no.peaks (1.49, 1.49, 27.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 Peak 1224 from c13no.peaks (1.99, 1.49, 27.61 ppm; 3.79 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 3.0=100 HB ILE 61 + HG12 ILE 261 OK 95 100 - 95 - 1155=19, 326/2.1=14, 2.1/773=13, 192/3.2=12...(44) HB3 GLU 40 - HG12 ILE 261 OK 17 100 - 17 - 3.0/279=3, 326/2.1=2, 1225/1.8=2, ~1567=2...(7) HB3 GLU 40 - HG12 ILE 61 OK 17 100 - 17 - 3.0/279=3, 326/2.1=2, 1225/1.8=2, ~1567=2...(7) HB3 PRO 37 - HG12 ILE 261 lone 7 96 - 7 - HB3 PRO 37 - HG12 ILE 61 lone 7 96 - 7 - HG3 PRO 46 - HG12 ILE 261 lone 6 80 - 8 - 2.3/774=1 HG3 PRO 46 - HG12 ILE 61 lone 6 80 - 7 - 2.3/774=1 HB3 GLU 90 - HG12 ILE 261 lone 3 62 - 5 - ~2162=1, ~2634=1 HB3 GLU 90 - HG12 ILE 61 lone 3 62 - 5 - ~2162=1, ~2634=1 HG3 PRO 43 - HG12 ILE 61 lone 1 60 - 2 - HG3 PRO 43 - HG12 ILE 261 lone 1 60 - 2 - Peak 1225 from c13no.peaks (1.99, 1.33, 27.56 ppm; 3.69 A): 2 out of 24 assignments used, quality = 1.00: * HB ILE 61 + HG13 ILE 61 OK 99 99 - 100 - 3.0=100 HB ILE 61 + HG13 ILE 261 OK 93 99 - 94 - 1155/1.8=14, 326/2.1=14, 1156=13, 192/3.2=12...(44) HB3 GLU 40 - HG13 ILE 261 OK 16 100 - 16 - 1224/1.8=2, 326/2.1=2, ~1567=2, ~279=2...(8) HB3 GLU 40 - HG13 ILE 61 OK 16 100 - 16 - 1224/1.8=2, 326/2.1=2, ~1567=2, ~279=2...(8) HB ILE 61 - HG2 ARG 294 OK 10 99 - 10 - 1156=1, ~774=1, 2.1/194=1 HB ILE 61 - HG2 ARG 94 OK 10 99 - 10 - 1156=1, ~774=1, 2.1/780=1 HB3 PRO 37 - HG13 ILE 261 lone 7 95 - 7 - HG3 PRO 46 - HG13 ILE 261 lone 6 79 - 8 - ~774=2 HB3 PRO 37 - HG13 ILE 61 lone 6 95 - 7 - HG3 PRO 46 - HG13 ILE 61 lone 6 79 - 8 - ~774=2 HB3 GLU 90 - HG13 ILE 261 lone 3 61 - 5 - ~2162=1, ~2634=1 HB3 GLU 90 - HG13 ILE 61 lone 3 61 - 5 - ~2162=1, ~2634=1 HB3 GLU 40 - HG2 ARG 294 lone 3 99 - 3 - 571/8.3=1 HB3 GLU 40 - HG2 ARG 94 lone 2 99 - 2 - 571/8.5=1 HB3 PRO 37 - HG2 ARG 94 lone 2 95 - 2 - 571/8.5=1 HB3 PRO 37 - HG2 ARG 294 lone 2 95 - 2 - HG3 PRO 43 - HG13 ILE 261 lone 1 59 - 2 - HG3 PRO 43 - HG13 ILE 61 lone 1 59 - 2 - HG3 PRO 46 - HG2 ARG 294 lone 1 79 - 1 - HG3 PRO 46 - HG2 ARG 94 lone 1 79 - 1 - HB3 GLU 90 - HG2 ARG 94 lone 0 61 - 1 - HB3 GLU 90 - HG2 ARG 294 lone 0 61 - 1 - HG3 PRO 43 - HG2 ARG 294 lone 0 58 - 1 - HG3 PRO 43 - HG2 ARG 94 lone 0 58 - 1 - Peak 1226 from c13no.peaks (1.60, 0.93, 69.92 ppm; 5.07 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1227 from c13no.peaks (1.64, 1.63, 25.96 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HG2 LYS 67 + HG2 LYS 67 OK 97 97 - 100 Peak 1229 from c13no.peaks (2.98, 3.78, 60.49 ppm; 4.90 A): 5 out of 20 assignments used, quality = 0.92: * HE3 LYS 67 + HA LYS 67 OK 68 94 - 72 - 6.5=44, 3.7/1235=16, 3.7/162=15, 3.0/1234=11...(10) HE3 LYS 67 + HA LYS 267 OK 43 94 - 46 - 3.7/1235=11, 3.7/162=10, 3.0/1234=8, ~1980=6...(10) HB3 HIS 69 + HA LYS 267 OK 29 62 - 47 - 4.5/1985=9, 7.1/1979=6, 6.8/2189=6, 4.0/488=5...(17) HB3 HIS 69 + HA LYS 67 OK 25 62 - 40 - 4.5/1985=8, 7.1/1979=6, 6.8/2189=6, 1943/6.8=5...(12) HB2 HIS 75 + HA LYS 267 OK 23 87 - 26 - 2619=5, ~574=3, 4.0/527=3, 4.0/261=2...(10) HB2 HIS 75 - HA LYS 67 OK 22 87 - 25 - 2619=5, ~574=3, 4.0/527=2, 4.0/261=2...(10) HE3 LYS 80 - HA LYS 267 OK 11 93 - 12 - 3.6/162=2, 3.6/162=2, 6.8/1985=1, 3.0/1234=1 HE3 LYS 76 - HA LYS 267 OK 11 86 - 12 - 3.0/1235=2, 3.0/714=2, ~1980=1, 3.9/1234=1 HE3 LYS 80 - HA LYS 67 OK 11 93 - 11 - 3.6/162=2, 3.6/162=2, 6.8/1985=1, 3.0/1234=1 HE3 LYS 76 - HA LYS 67 OK 10 86 - 12 - 3.0/1235=2, 3.0/714=2, 3.9/1234=1, ~1980=1 HG SER 63 - HA LYS 267 lone 8 87 - 9 - 2176/5.4=1, 824/4.0=1 HG SER 63 - HA LYS 67 lone 8 87 - 9 - 2176/5.4=1, 824/4.1=1 HB2 TYR 59 - HA LYS 267 lone 5 62 - 8 - 6.9/2189=2, 2481/7.1=1, 2176/5.4=1 HB2 TYR 59 - HA LYS 67 lone 5 62 - 7 - 6.9/2189=2, 2481/6.7=1, 2176/5.4=1 HD2 ARG 94 - HA LYS 267 lone 4 86 - 5 - HD2 ARG 94 - HA LYS 67 lone 4 86 - 5 - HD2 ARG 52 - HA LYS 267 lone 4 86 - 4 - 2481/7.1=1 HD2 ARG 52 - HA LYS 67 lone 4 86 - 4 - 2481/6.7=1 HD3 ARG 52 - HA LYS 267 lone 1 69 - 2 - HD3 ARG 52 - HA LYS 67 lone 1 69 - 2 - Peak 1230 from c13no.peaks (3.78, 3.78, 60.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HA LYS 67 + HA LYS 67 OK 91 91 - 100 Peak 1231 from c13no.peaks (1.90, 1.90, 32.16 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 LYS 67 + HB3 LYS 67 OK 100 100 - 100 HB3 LYS 77 + HB3 LYS 77 OK 87 87 - 100 HB3 LYS 76 + HB3 LYS 76 OK 68 68 - 100 HB3 LYS 80 + HB3 LYS 80 OK 60 60 - 100 HB2 LYS 80 + HB2 LYS 80 OK 60 60 - 100 Peak 1233 from c13no.peaks (1.88, 3.78, 60.49 ppm; 3.32 A): 3 out of 26 assignments used, quality = 0.97: * HB3 LYS 67 + HA LYS 67 OK 90 90 - 100 - 3.0=100 HB3 LYS 67 + HA LYS 267 OK 48 90 - 54 - 1414=7, 2.9/1235=7, 2.9/162=6, 3.9/1984=5...(18) HB3 LEU 66 + HA LYS 267 OK 39 76 - 52 - 4.2/1984=5, ~567=5, 562/3.0=4, ~1651=3...(27) HB3 LEU 66 - HA LYS 67 OK 38 76 - 50 - 6.0=17, ~567=6, 562/3.0=5, ~1903=4...(17) HB3 ARG 71 - HA LYS 267 OK 14 72 - 19 - 6.6/1979=3, 3.8/640=2, 7.1/2189=2, 3.0/2610=2...(9) HB3 ARG 71 - HA LYS 67 OK 13 72 - 19 - 6.6/1979=3, 3.8/640=2, 7.1/2189=2, 3.0/1234=2...(9) HB3 HIS 75 - HA LYS 267 poor 10 94 - 10 - 1.8/2619=2, 4.0/261=1, 4.0/527=1, ~574=1 HB3 HIS 75 - HA LYS 67 lone 9 94 - 10 - 1.8/2619=2, 4.0/261=1, 4.0/527=1 HB3 LYS 76 - HA LYS 267 lone 6 83 - 7 - HB3 LYS 76 - HA LYS 67 lone 6 83 - 7 - HB3 LEU 54 - HA LYS 267 lone 4 57 - 7 - HB3 LEU 54 - HA LYS 67 lone 4 57 - 7 - HB3 ARG 94 - HA LYS 267 lone 4 78 - 5 - ~2422=1 HB3 ARG 94 - HA LYS 67 lone 4 78 - 5 - ~2422=1 HB2 ARG 78 - HA LYS 267 lone 3 93 - 3 - HB2 ARG 78 - HA LYS 67 lone 3 93 - 3 - HB2 GLU 40 - HA LYS 267 lone 2 87 - 3 - HB2 GLU 40 - HA LYS 67 lone 2 87 - 3 - HB VAL 102 - HA LYS 267 lone 1 93 - 1 - HB3 LYS 77 - HA LYS 267 lone 1 67 - 2 - HB3 LYS 77 - HA LYS 67 lone 1 67 - 2 - HB VAL 102 - HA LYS 67 lone 1 93 - 1 - HB3 LYS 73 - HA LYS 267 lone 1 60 - 2 - HB3 LYS 73 - HA LYS 67 lone 1 60 - 2 - HB3 GLU 85 - HA LYS 267 lone 0 78 - 1 - HB3 GLU 85 - HA LYS 67 lone 0 78 - 1 - Peak 1234 from c13no.peaks (1.69, 3.78, 60.49 ppm; 4.23 A): 4 out of 18 assignments used, quality = 0.93: * HD3 LYS 67 + HA LYS 67 OK 75 91 - 83 - 5.2=53, 2.9/1235=15, 2.9/162=14, 1980/3.0=9...(15) HD3 LYS 67 + HA LYS 267 OK 55 91 - 61 - 2.9/1235=10, 2.9/162=9, 714=8, 1980/3.0=7...(17) HG2 ARG 71 + HA LYS 267 OK 22 94 - 24 - 7.4/1979=4, 1.8/2610=4, 2611=3, 1885/5.3=3...(9) HG2 ARG 71 + HA LYS 67 OK 22 94 - 23 - 7.4/1979=4, 1.8/2610=3, 1885/4.8=3, 2611=3...(9) HD3 LYS 76 - HA LYS 267 OK 12 94 - 13 - 714=2, 1.8/1235=2, 1980/3.0=2, ~565=1 HD3 LYS 76 - HA LYS 67 OK 11 94 - 12 - 714=2, 1.8/1235=2, 1980/3.0=2, ~565=1 HG3 LYS 76 - HA LYS 267 OK 11 91 - 11 - 3.0/1235=2, 3.0/714=2, ~1980=1 HG3 LYS 76 - HA LYS 67 OK 10 91 - 11 - 3.0/1235=2, 3.0/714=2 HD3 LYS 80 - HA LYS 267 poor 8 76 - 10 - 3.0/162=2, 3.0/162=1, 6.1/1985=1, 1.8/162=1 HD3 LYS 80 - HA LYS 67 poor 8 76 - 10 - 3.0/162=1, 3.0/162=1, 6.1/1985=1, 1.8/162=1 HB2 LEU 54 - HA LYS 267 lone 4 76 - 5 - 1112/5.8=1, ~1642=1 HB2 LEU 54 - HA LYS 67 lone 4 76 - 5 - 1112/6.0=1, ~1642=1 HG3 LYS 73 - HA LYS 267 lone 3 72 - 5 - HG3 LYS 73 - HA LYS 67 lone 3 72 - 5 - HG3 ARG 94 - HA LYS 67 lone 2 55 - 3 - HG3 ARG 94 - HA LYS 267 lone 2 55 - 3 - HD3 LYS 77 - HA LYS 67 lone 1 52 - 2 - HD3 LYS 77 - HA LYS 267 lone 1 52 - 2 - Peak 1235 from c13no.peaks (1.62, 3.78, 60.49 ppm; 3.94 A): 2 out of 12 assignments used, quality = 0.95: * HG2 LYS 67 + HA LYS 67 OK 87 91 - 96 - 4.1=87, 1.8/162=16, 565/3.0=14, 1237/3.0=12...(18) HG2 LYS 67 + HA LYS 267 OK 60 91 - 67 - 565/3.0=12, 1.8/162=11, 826=10, ~1928=7...(22) HD2 LYS 76 - HA LYS 267 OK 11 94 - 11 - 1.8/714=2, 565/3.0=1, ~1980=1, 3.0/1234=1 HD2 LYS 76 - HA LYS 67 OK 10 94 - 11 - 1.8/714=2, 565/3.0=1, 3.0/1234=1, ~1980=1 HB2 PRO 46 - HA LYS 267 lone 7 94 - 7 - 857/3.6=1, 3.0/1327=1 HB2 PRO 46 - HA LYS 67 lone 6 94 - 7 - 857/3.6=1, 3.0/1327=1 HB3 LEU 79 - HA LYS 267 lone 5 72 - 6 - HB3 LEU 79 - HA LYS 67 lone 4 72 - 6 - HB2 ARG 52 - HA LYS 267 lone 1 80 - 2 - HB2 ARG 52 - HA LYS 67 lone 1 80 - 2 - HB2 LEU 82 - HA LYS 267 lone 1 52 - 2 - HB2 LEU 82 - HA LYS 67 lone 1 52 - 2 - Peak 1236 from c13no.peaks (1.69, 1.89, 32.16 ppm; 2.62 A): 5 out of 90 assignments used, quality = 0.92: * HD3 LYS 67 + HB3 LYS 67 OK 53 98 - 54 - 3.5=41, 2.9/1237=6, 1234/3.0=3, 733/2.9=3...(9) HG3 LYS 76 + HB3 LYS 76 OK 50 64 - 78 - 3.0=70, 1922/3.7=4, ~827=4, ~170=4...(11) HD3 LYS 76 + HB3 LYS 76 OK 35 68 - 52 - 3.8=32, 828/3.0=7, 1.8/1237=4, ~2683=3...(12) HD3 LYS 80 + HB2 LYS 80 OK 26 55 - 47 - 3.8=33, 218/3.0=4, 733/2.9=3, 733/2.9=3...(10) HD3 LYS 80 + HB3 LYS 80 OK 26 55 - 47 - 3.8=33, 218/3.0=4, 733/2.9=3, 733/2.9=3...(10) HD3 LYS 77 - HB3 LYS 77 OK 20 49 - 41 - 3.7=34, ~2692=3, 2691/3.0=2, ~2702=2...(6) HG3 LYS 76 - HB3 LYS 276 OK 19 64 - 29 - 823/3.0=4, 1922/4.0=4, ~827=3, ~170=3...(12) HD3 LYS 67 - HB3 LYS 267 OK 16 98 - 17 - 2.9/825=3, 1234/3.0=2, 1980/4.0=2, ~1235=1 HD3 LYS 76 - HB3 LYS 276 OK 16 68 - 24 - ~2683=3, ~1447=2, 169/3.0=2, ~827=2...(10) HG3 LYS 76 - HB3 LYS 277 poor 10 88 - 11 - 823/5.8=2, 1923/4.0=2, ~2682=1 HD3 LYS 76 - HB3 LYS 77 poor 9 91 - 10 - ~2682=2, 828/7.7=2, 828/4.0=1, 1.8/1237=1 HG3 LYS 76 - HB3 LYS 77 lone 9 88 - 10 - 1923/4.0=2, ~2682=2, 169/5.8=1 HD3 LYS 76 - HB3 LYS 277 lone 8 91 - 9 - ~2682=2, 828/4.0=1, 1.8/1237=1, 2691/3.0=1 HD3 LYS 80 - HB2 LYS 280 lone 5 55 - 9 - 218/3.0=2, 2338/3.8=1 HD3 LYS 80 - HB3 LYS 280 lone 5 55 - 9 - 218/3.0=2, 2338/3.8=1 HD3 LYS 77 - HB3 LYS 277 lone 4 49 - 8 - ~2692=1, 2691/3.0=1, ~2702=1, ~844=1 HD3 LYS 76 - HB3 LYS 267 lone 3 100 - 3 - HG2 ARG 71 - HB3 LYS 267 lone 3 100 - 3 - HG3 LYS 73 - HB3 LYS 277 lone 3 68 - 5 - HG2 ARG 71 - HB3 LYS 67 lone 3 100 - 3 - HD3 LYS 76 - HB3 LYS 67 lone 3 100 - 3 - HG3 LYS 73 - HB3 LYS 77 lone 3 68 - 4 - HG3 LYS 73 - HB3 LYS 276 lone 2 47 - 5 - HG3 LYS 76 - HB3 LYS 267 lone 2 99 - 2 - HG3 LYS 76 - HB3 LYS 67 lone 2 99 - 2 - HG3 LYS 73 - HB3 LYS 76 lone 2 47 - 5 - HG3 LYS 76 - HB2 LYS 280 lone 2 70 - 3 - HG3 LYS 76 - HB3 LYS 280 lone 2 70 - 3 - HG3 LYS 76 - HB2 LYS 80 lone 2 70 - 3 - HG3 LYS 76 - HB3 LYS 80 lone 2 70 - 3 - HG2 ARG 71 - HB2 LYS 280 lone 2 73 - 2 - HG2 ARG 71 - HB3 LYS 280 lone 2 73 - 2 - HG2 ARG 71 - HB2 LYS 80 lone 2 73 - 2 - HG2 ARG 71 - HB3 LYS 80 lone 2 73 - 2 - HD3 LYS 76 - HB3 LYS 280 lone 1 73 - 2 - HD3 LYS 76 - HB2 LYS 280 lone 1 73 - 2 - HD3 LYS 80 - HB3 LYS 67 lone 1 85 - 2 - HD3 LYS 80 - HB3 LYS 267 lone 1 85 - 2 - HD3 LYS 67 - HB2 LYS 80 lone 1 69 - 2 - HD3 LYS 67 - HB3 LYS 80 lone 1 69 - 2 - HD3 LYS 67 - HB2 LYS 280 lone 1 69 - 2 - HD3 LYS 67 - HB3 LYS 280 lone 1 69 - 2 - HD3 LYS 76 - HB2 LYS 80 lone 1 73 - 2 - HD3 LYS 76 - HB3 LYS 80 lone 1 73 - 2 - HB2 LEU 54 - HB2 LYS 80 lone 1 55 - 2 - HB2 LEU 54 - HB3 LYS 80 lone 1 55 - 2 - HD3 LYS 80 - HB3 LYS 77 lone 1 72 - 2 - HD3 LYS 80 - HB3 LYS 277 lone 1 72 - 2 - HB2 LEU 54 - HB2 LYS 280 lone 1 55 - 2 - HB2 LEU 54 - HB3 LYS 280 lone 1 55 - 2 - HG2 ARG 71 - HB3 LYS 276 lone 1 67 - 1 - HG3 LYS 73 - HB2 LYS 280 lone 1 52 - 2 - HG3 LYS 73 - HB3 LYS 280 lone 1 52 - 2 - HG2 ARG 71 - HB3 LYS 277 lone 1 91 - 1 - HG3 LYS 73 - HB2 LYS 80 lone 1 52 - 2 - HG3 LYS 73 - HB3 LYS 80 lone 1 52 - 2 - HG2 ARG 71 - HB3 LYS 76 lone 1 67 - 1 - HG2 ARG 71 - HB3 LYS 77 lone 1 91 - 1 - HB2 LEU 54 - HB3 LYS 267 lone 1 85 - 1 - HB2 LEU 54 - HB3 LYS 67 lone 1 85 - 1 - HD3 LYS 67 - HB3 LYS 276 lone 1 64 - 1 - HD3 LYS 80 - HB3 LYS 276 lone 1 51 - 2 - HD3 LYS 77 - HB3 LYS 276 lone 1 34 - 2 - HD3 LYS 77 - HB3 LYS 76 lone 1 34 - 2 - 2684/4.5=1 HD3 LYS 80 - HB3 LYS 76 lone 1 51 - 1 - HD3 LYS 67 - HB3 LYS 76 lone 1 64 - 1 - HD3 LYS 67 - HB3 LYS 277 lone 1 87 - 1 - HD3 LYS 67 - HB3 LYS 77 lone 1 87 - 1 - HG3 LYS 73 - HB3 LYS 67 lone 1 80 - 1 - HG3 LYS 73 - HB3 LYS 267 lone 1 80 - 1 - HB2 LEU 54 - HB3 LYS 277 lone 1 72 - 1 - HB2 LEU 54 - HB3 LYS 77 lone 1 72 - 1 - HG3 ARG 94 - HB3 LYS 67 lone 0 63 - 1 - HG3 ARG 94 - HB3 LYS 267 lone 0 63 - 1 - HD3 LYS 77 - HB3 LYS 280 lone 0 37 - 1 - HD3 LYS 77 - HB2 LYS 280 lone 0 37 - 1 - HD3 LYS 77 - HB2 LYS 80 lone 0 37 - 1 - HD3 LYS 77 - HB3 LYS 80 lone 0 37 - 1 - HB2 LEU 54 - HB3 LYS 76 lone 0 51 - 1 - HB2 LEU 54 - HB3 LYS 276 lone 0 51 - 1 - HD3 LYS 77 - HB3 LYS 67 lone 0 60 - 0 - HD3 LYS 77 - HB3 LYS 267 lone 0 60 - 0 - HG3 ARG 94 - HB2 LYS 280 lone 0 39 - 1 - HG3 ARG 94 - HB3 LYS 280 lone 0 39 - 1 - HG3 ARG 94 - HB3 LYS 80 lone 0 39 - 1 - HG3 ARG 94 - HB2 LYS 80 lone 0 39 - 1 - HG3 ARG 94 - HB3 LYS 276 lone 0 35 - 1 - HG3 ARG 94 - HB3 LYS 76 lone 0 35 - 0 - HG3 ARG 94 - HB3 LYS 277 lone 0 52 - 0 - HG3 ARG 94 - HB3 LYS 77 lone 0 52 - 0 - Peak 1237 from c13no.peaks (1.62, 1.89, 32.16 ppm; 2.71 A): 3 out of 60 assignments used, quality = 0.93: * HG2 LYS 67 + HB3 LYS 67 OK 83 98 - 85 - 2.9=80, 1235/3.0=6, 565/3.9=5, ~162=3...(9) HD2 LYS 76 + HB3 LYS 76 OK 37 67 - 56 - 3.8=35, 829/3.0=6, 2683/3.0=5, 2680/3.7=4...(11) HG2 LYS 67 + HB3 LYS 267 OK 32 98 - 32 - 825=6, 565/4.0=4, 1235/3.0=4, 1241/2.9=4...(13) HD2 LYS 76 - HB3 LYS 276 OK 17 67 - 26 - 2683/3.0=4, 2680/4.0=4, ~827=2, ~823=2...(11) HD2 LYS 76 - HB3 LYS 77 OK 12 90 - 13 - 2682/3.0=4, 2683/5.8=2, 829/7.7=2, ~2691=1 HD2 LYS 76 - HB3 LYS 277 OK 10 90 - 11 - 2682/3.0=3, 2683/5.8=2, ~2691=1 HB3 LEU 79 - HB3 LYS 276 poor 7 47 - 16 - 1656/3.0=5, ~2578=3, ~1657=3, ~2188=2 HB3 LEU 79 - HB3 LYS 76 poor 7 47 - 15 - 1656/3.0=4, ~2578=3, ~1657=3, ~2188=2 HB3 LEU 79 - HB3 LYS 80 poor 5 52 - 11 - 7.3=5, 4.2/540=2 HB3 LEU 79 - HB2 LYS 80 poor 5 52 - 11 - 7.3=5, 4.2/540=2 HB3 LEU 79 - HB3 LYS 280 lone 5 52 - 9 - 1658/3.8=2, 528/6.1=1, 4.2/540=1 HB3 LEU 79 - HB2 LYS 280 lone 5 52 - 9 - 1658/3.8=2, 528/6.1=1, 4.2/540=1 HD2 LYS 76 - HB3 LYS 267 lone 4 100 - 4 - HB3 LEU 79 - HB3 LYS 277 lone 4 68 - 6 - 1656/5.8=2 HD2 LYS 76 - HB3 LYS 67 lone 4 100 - 4 - HB3 LEU 79 - HB3 LYS 77 lone 4 68 - 6 - 1656/5.8=2 HB2 LEU 82 - HB3 LYS 80 lone 4 37 - 10 - 1683/8.7=5, ~871=1 HB2 LEU 82 - HB2 LYS 80 lone 4 37 - 10 - 1683/8.7=5, ~871=1 HB2 PRO 46 - HB3 LYS 267 lone 3 100 - 3 - HB2 PRO 46 - HB3 LYS 67 lone 3 100 - 3 - HB2 LEU 82 - HB3 LYS 280 lone 2 37 - 6 - 1683/8.9=2 HB2 LEU 82 - HB2 LYS 280 lone 2 37 - 6 - 1683/8.9=2 HG2 LYS 67 - HB3 LYS 80 lone 2 69 - 3 - HG2 LYS 67 - HB2 LYS 80 lone 2 69 - 3 - HG2 LYS 67 - HB3 LYS 280 lone 2 69 - 3 - HG2 LYS 67 - HB2 LYS 280 lone 2 69 - 3 - HD2 LYS 76 - HB2 LYS 280 lone 1 72 - 2 - HD2 LYS 76 - HB3 LYS 280 lone 1 72 - 2 - HD2 LYS 76 - HB2 LYS 80 lone 1 72 - 2 - HD2 LYS 76 - HB3 LYS 80 lone 1 72 - 2 - HB3 LEU 79 - HB3 LYS 67 lone 1 80 - 2 - HB3 LEU 79 - HB3 LYS 267 lone 1 80 - 1 - HG2 LYS 67 - HB3 LYS 276 lone 1 64 - 2 - HG2 LYS 67 - HB3 LYS 76 lone 1 64 - 2 - HB2 PRO 46 - HB3 LYS 276 lone 1 67 - 1 - HG2 LYS 67 - HB3 LYS 77 lone 1 87 - 1 - HB2 ARG 52 - HB3 LYS 77 lone 1 76 - 1 - HG2 LYS 67 - HB3 LYS 277 lone 1 87 - 1 - HB2 ARG 52 - HB3 LYS 277 lone 1 76 - 1 - HB2 ARG 52 - HB3 LYS 267 lone 0 89 - 0 - HB2 ARG 52 - HB3 LYS 67 lone 0 89 - 0 - HB2 ARG 52 - HB3 LYS 280 lone 0 58 - 1 - HB2 ARG 52 - HB2 LYS 280 lone 0 58 - 1 - HB2 LEU 82 - HB3 LYS 77 lone 0 49 - 1 - HB2 ARG 52 - HB3 LYS 80 lone 0 58 - 1 - HB2 ARG 52 - HB2 LYS 80 lone 0 58 - 1 - HB2 LEU 82 - HB3 LYS 277 lone 0 49 - 1 - HB2 PRO 46 - HB3 LYS 77 lone 0 91 - 0 - HB2 PRO 46 - HB3 LYS 76 lone 0 67 - 0 - HB2 PRO 46 - HB3 LYS 277 lone 0 91 - 0 - HB2 PRO 46 - HB3 LYS 80 lone 0 72 - 0 - HB2 PRO 46 - HB2 LYS 80 lone 0 72 - 0 - HB2 PRO 46 - HB3 LYS 280 lone 0 72 - 0 - HB2 PRO 46 - HB2 LYS 280 lone 0 72 - 0 - HB2 LEU 82 - HB3 LYS 67 lone 0 60 - 0 - HB2 LEU 82 - HB3 LYS 267 lone 0 60 - 0 - HB2 ARG 52 - HB3 LYS 276 lone 0 54 - 0 - HB2 LEU 82 - HB3 LYS 276 lone 0 34 - 1 - HB2 LEU 82 - HB3 LYS 76 lone 0 34 - 1 - HB2 ARG 52 - HB3 LYS 76 lone 0 54 - 0 - Peak 1238 from c13no.peaks (1.47, 1.89, 32.16 ppm; 2.96 A): 5 out of 90 assignments used, quality = 1.00: * HG3 LYS 67 + HB3 LYS 67 OK 99 99 - 100 - 2.9=100 HG2 LYS 80 + HB2 LYS 80 OK 73 73 - 100 - 2.9=100 HG2 LYS 80 + HB3 LYS 80 OK 73 73 - 100 - 2.9=100 HG3 LYS 80 + HB3 LYS 80 OK 71 71 - 100 - 2.9=100 HG3 LYS 80 + HB2 LYS 80 OK 71 71 - 100 - 2.9=100 HD2 LYS 80 - HB2 LYS 80 OK 39 67 - 59 - 3.8=48, ~218=3, 1.8/1236=3, ~733=2...(12) HD2 LYS 80 - HB3 LYS 80 OK 39 67 - 59 - 3.8=48, ~218=3, 1.8/1236=3, ~733=2...(12) HG3 LYS 67 - HB3 LYS 267 OK 35 99 - 35 - 1.8/825=6, 162/3.0=5, 1241/2.9=4, 1928/4.0=4...(16) HG2 LYS 80 - HB3 LYS 280 poor 10 73 - 13 - 2206/3.8=1, 3.9/2579=1, ~218=1, 4.6/540=1...(6) HG2 LYS 80 - HB2 LYS 280 poor 10 73 - 13 - 2206/3.8=1, 3.9/2579=1, ~218=1, 4.6/540=1...(6) HG3 LYS 80 - HB3 LYS 280 poor 9 71 - 13 - 2206/3.8=2, 866/3.0=1, 3.9/2579=1, ~218=1 HG3 LYS 80 - HB2 LYS 280 poor 9 71 - 13 - 2206/3.8=2, 866/3.0=1, 3.9/2579=1, ~218=1 HB2 LEU 79 - HB3 LYS 276 poor 9 51 - 18 - 2578/3.0=6, ~1656=5, ~2188=3, 1660/4.0=1 HB2 LEU 79 - HB2 LYS 280 poor 9 55 - 16 - 1660/3.8=4, 531/6.1=2, 1106/7.0=1, 532/7.0=1...(6) HB2 LEU 79 - HB3 LYS 280 poor 9 55 - 16 - 1660/3.8=4, 531/6.1=2, 1106/7.0=1, 532/7.0=1...(6) HB2 LEU 79 - HB3 LYS 76 poor 9 51 - 17 - 2578/3.0=5, ~1656=4, ~2188=3, 1660/3.7=1 HD2 LYS 80 - HB2 LYS 280 poor 8 67 - 12 - ~218=2, 543/3.8=1, ~729=1, ~216=1 HD2 LYS 80 - HB3 LYS 280 poor 8 67 - 12 - ~218=2, 543/3.8=1, ~729=1, ~216=1 HB2 LEU 79 - HB3 LYS 80 poor 8 55 - 14 - 7.3=7, 4.2/540=2, 1661/6.7=1 HB2 LEU 79 - HB2 LYS 80 poor 8 55 - 14 - 7.3=7, 4.2/540=2, 1661/6.7=1 HB2 LEU 79 - HB3 LYS 277 lone 6 72 - 8 - 2578/5.8=3 HB2 LEU 79 - HB3 LYS 77 lone 5 72 - 7 - 2578/5.8=3, 4.0/581=1 HG2 LYS 80 - HB3 LYS 67 lone 4 100 - 4 - HG2 LYS 80 - HB3 LYS 267 lone 4 100 - 4 - HG3 LYS 80 - HB3 LYS 67 lone 4 99 - 4 - HG3 LYS 80 - HB3 LYS 267 lone 4 99 - 4 - HG12 ILE 61 - HB3 LYS 267 lone 3 78 - 4 - HG12 ILE 61 - HB3 LYS 67 lone 3 78 - 4 - QB ALA 96 - HB3 LYS 67 lone 3 99 - 3 - QB ALA 96 - HB3 LYS 267 lone 3 99 - 3 - HD2 LYS 80 - HB3 LYS 267 lone 3 96 - 3 - HD2 LYS 80 - HB3 LYS 67 lone 3 96 - 3 - HG2 LYS 80 - HB3 LYS 277 lone 3 91 - 3 - HG3 LYS 80 - HB3 LYS 277 lone 2 89 - 3 - HG2 LYS 80 - HB3 LYS 77 lone 2 91 - 3 - HB2 LEU 79 - HB3 LYS 267 lone 2 85 - 3 - HG3 LYS 80 - HB3 LYS 77 lone 2 89 - 3 - HB2 LEU 79 - HB3 LYS 67 lone 2 85 - 3 - HG3 LYS 67 - HB3 LYS 80 lone 2 71 - 3 - HG3 LYS 67 - HB2 LYS 80 lone 2 71 - 3 - HG3 LYS 67 - HB3 LYS 280 lone 2 71 - 3 - HG3 LYS 67 - HB2 LYS 280 lone 2 71 - 3 - HD2 LYS 80 - HB3 LYS 277 lone 2 85 - 2 - HD2 LYS 80 - HB3 LYS 77 lone 2 85 - 2 - HG3 LYS 80 - HB3 LYS 276 lone 2 66 - 3 - HG2 LYS 80 - HB3 LYS 276 lone 2 68 - 2 - HG2 LYS 80 - HB3 LYS 76 lone 2 68 - 2 - HG3 LYS 80 - HB3 LYS 76 lone 2 66 - 2 - HG3 LYS 67 - HB3 LYS 276 lone 1 66 - 2 - HG3 LYS 67 - HB3 LYS 76 lone 1 66 - 2 - HD2 LYS 80 - HB3 LYS 276 lone 1 62 - 2 - QB ALA 96 - HB2 LYS 280 lone 1 71 - 1 - QB ALA 96 - HB3 LYS 280 lone 1 71 - 1 - QB ALA 96 - HB2 LYS 80 lone 1 71 - 1 - QB ALA 96 - HB3 LYS 80 lone 1 71 - 1 - HD2 LYS 80 - HB3 LYS 76 lone 1 62 - 2 - HG12 ILE 61 - HB3 LYS 276 lone 1 46 - 2 - HG12 ILE 61 - HB3 LYS 76 lone 1 46 - 2 - HG3 LYS 67 - HB3 LYS 77 lone 1 89 - 1 - QB ALA 92 - HB3 LYS 267 lone 1 99 - 1 - QB ALA 92 - HB3 LYS 67 lone 1 99 - 1 - QB ALA 96 - HB3 LYS 277 lone 1 89 - 1 - QB ALA 96 - HB3 LYS 77 lone 1 89 - 1 - HG3 LYS 67 - HB3 LYS 277 lone 1 89 - 1 - HB3 ARG 52 - HB3 LYS 77 lone 1 49 - 1 - HB3 ARG 52 - HB3 LYS 267 lone 0 60 - 1 - HB3 ARG 52 - HB3 LYS 67 lone 0 60 - 1 - HB3 ARG 52 - HB3 LYS 277 lone 0 49 - 1 - HG12 ILE 61 - HB2 LYS 280 lone 0 50 - 1 - HG12 ILE 61 - HB3 LYS 280 lone 0 50 - 1 - HG12 ILE 61 - HB2 LYS 80 lone 0 50 - 1 - HG12 ILE 61 - HB3 LYS 80 lone 0 50 - 1 - QB ALA 92 - HB2 LYS 280 lone 0 70 - 1 - QB ALA 92 - HB3 LYS 280 lone 0 70 - 1 - QB ALA 92 - HB2 LYS 80 lone 0 70 - 1 - QB ALA 92 - HB3 LYS 80 lone 0 70 - 1 - QB ALA 96 - HB3 LYS 276 lone 0 66 - 0 - QB ALA 96 - HB3 LYS 76 lone 0 66 - 0 - QB ALA 92 - HB3 LYS 77 lone 0 89 - 0 - QB ALA 92 - HB3 LYS 277 lone 0 89 - 0 - QB ALA 92 - HB3 LYS 76 lone 0 65 - 0 - QB ALA 92 - HB3 LYS 276 lone 0 65 - 0 - HB3 ARG 52 - HB2 LYS 280 lone 0 37 - 1 - HB3 ARG 52 - HB3 LYS 280 lone 0 37 - 1 - HG12 ILE 61 - HB3 LYS 77 lone 0 66 - 0 - HB3 ARG 52 - HB3 LYS 80 lone 0 37 - 1 - HB3 ARG 52 - HB2 LYS 80 lone 0 37 - 1 - HG12 ILE 61 - HB3 LYS 277 lone 0 66 - 0 - HB3 ARG 52 - HB3 LYS 276 lone 0 34 - 1 - HB3 ARG 52 - HB3 LYS 76 lone 0 34 - 0 - Peak 1239 from c13no.peaks (2.97, 2.97, 42.36 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 * HE3 LYS 67 + HE3 LYS 67 OK 86 86 - 100 HE3 LYS 80 + HE3 LYS 80 OK 51 51 - 100 Peak 1240 from c13no.peaks (1.47, 1.47, 26.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 67 + HG3 LYS 67 OK 100 100 - 100 Peak 1241 from c13no.peaks (1.47, 1.63, 25.96 ppm; 2.81 A): 1 out of 16 assignments used, quality = 0.97: * HG3 LYS 67 + HG2 LYS 67 OK 97 97 - 100 - 1.8=100 HG3 LYS 67 - HG2 LYS 267 OK 28 97 - 29 - 829=5, 2.9/825=4, 5.0/565=3, 4.1/1235=3...(13) QB ALA 96 - HG2 LYS 67 lone 5 97 - 5 - QB ALA 96 - HG2 LYS 267 lone 5 97 - 5 - HG12 ILE 61 - HG2 LYS 67 lone 4 87 - 4 - 3.0/1580=1 HG12 ILE 61 - HG2 LYS 267 lone 4 87 - 4 - 3.0/1580=1 HG2 LYS 80 - HG2 LYS 67 lone 3 96 - 3 - HG3 LYS 80 - HG2 LYS 67 lone 3 97 - 3 - HG2 LYS 80 - HG2 LYS 267 lone 3 96 - 3 - HG3 LYS 80 - HG2 LYS 267 lone 2 97 - 3 - HD2 LYS 80 - HG2 LYS 267 lone 2 97 - 2 - HD2 LYS 80 - HG2 LYS 67 lone 2 97 - 2 - HB2 LEU 79 - HG2 LYS 267 lone 1 63 - 1 - HB2 LEU 79 - HG2 LYS 67 lone 1 63 - 1 - QB ALA 92 - HG2 LYS 267 lone 1 88 - 1 - QB ALA 92 - HG2 LYS 67 lone 1 88 - 1 - Peak 1242 from c13no.peaks (1.63, 1.63, 29.69 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: HD2 LYS 76 + HD2 LYS 76 OK 97 97 - 100 Reference assignment not found: HD3 LYS 76 - HD3 LYS 76 Peak 1243 from c13no.peaks (4.05, 0.84, 13.10 ppm; 3.96 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1244 from c13no.peaks (1.39, 0.84, 13.10 ppm; 3.25 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1245 from c13no.peaks (1.16, 0.84, 13.10 ppm; 3.37 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1246 from c13no.peaks (0.80, 0.84, 13.10 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1247 from c13no.peaks (0.84, 0.84, 13.10 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1248 from c13no.peaks (4.05, 4.06, 61.98 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1249 from c13no.peaks (1.40, 1.40, 27.73 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1251 from c13no.peaks (3.81, 3.81, 53.52 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1253 from c13no.peaks (4.14, 1.42, 19.55 ppm; 3.21 A): 8 out of 40 assignments used, quality = 0.91: * HA ALA 55 + QB ALA 55 OK 60 60 - 100 - 2.1=100 HA LEU 54 + QB ALA 55 OK 32 58 - 54 - 5.0=26, 796/2.9=5, 3.0/1722=5, ~391=4...(16) HA LEU 54 + QB ALA 255 OK 25 58 - 44 - 3.6/2399=6, 3.0/1722=5, ~391=4, ~798=3...(21) HA ALA 55 + QB ALA 255 OK 25 60 - 42 - 3.0/2399=8, 1254=7, 2135/2.9=7, 3.6/1560=5...(16) HB THR 64 + QB ALA 239 OK 14 98 - 14 - 2035/4.9=5, 2552/2.1=5, 6.1/155=2, 3.0/2401=1 HB THR 64 + QB ALA 39 OK 13 98 - 14 - 2035/5.0=5, 2552/2.1=5, 6.1/155=2, 3.0/2401=1 HA ARG 78 + QB ALA 239 OK 10 89 - 12 - 5.3/2304=2, 3.6/578=2, 5.3/2302=2, 1458=2 HA ARG 78 + QB ALA 39 OK 10 89 - 12 - 5.3/2304=2, 3.6/578=2, 5.3/2302=2, 1458=2 HA ALA 55 - QB ALA 239 lone 6 100 - 6 - 3.0/2399=2, 1254=1 HA ALA 55 - QB ALA 39 lone 6 100 - 6 - 3.0/2399=1, 1254=1 HA LEU 54 - QB ALA 239 lone 5 99 - 5 - 3.6/2399=1 HA LEU 54 - QB ALA 39 lone 5 99 - 5 - 3.6/2399=1 HA LEU 50 - QB ALA 255 lone 5 53 - 9 - 1254=1, 2135/2.9=1 HA LEU 50 - QB ALA 55 lone 5 53 - 9 - 1254=1, 2135/2.9=1 HA GLN 81 - QB ALA 255 lone 4 60 - 7 - 471/6.2=1 HA GLN 81 - QB ALA 55 lone 4 60 - 7 - 471/5.9=1 HA LYS 80 - QB ALA 239 lone 3 94 - 3 - HA LYS 80 - QB ALA 39 lone 3 94 - 3 - HA GLN 81 - QB ALA 239 lone 3 100 - 3 - HA GLN 81 - QB ALA 39 lone 3 100 - 3 - HB THR 68 - QB ALA 39 lone 3 98 - 3 - 2552/2.1=1 HA ARG 78 - QB ALA 55 lone 3 48 - 5 - HB THR 68 - QB ALA 239 lone 2 98 - 3 - 2552/2.1=1 HA ARG 78 - QB ALA 255 lone 3 48 - 5 - HA GLU 91 - QB ALA 239 lone 2 100 - 2 - HA GLU 91 - QB ALA 39 lone 2 100 - 2 - HA LEU 50 - QB ALA 39 lone 2 94 - 2 - HB THR 64 - QB ALA 255 lone 2 57 - 3 - HB THR 64 - QB ALA 55 lone 2 57 - 3 - HA LYS 80 - QB ALA 55 lone 2 53 - 3 - HA LYS 80 - QB ALA 255 lone 2 53 - 3 - HA LEU 50 - QB ALA 239 lone 2 94 - 2 - HA GLU 91 - QB ALA 255 lone 1 61 - 2 - HA GLU 91 - QB ALA 55 lone 1 61 - 2 - HA GLU 93 - QB ALA 239 lone 1 65 - 1 - HA GLU 93 - QB ALA 39 lone 1 65 - 1 - HA GLU 93 - QB ALA 255 lone 1 33 - 2 - HB THR 68 - QB ALA 55 lone 1 57 - 1 - HB THR 68 - QB ALA 255 lone 1 57 - 1 - HA GLU 93 - QB ALA 55 lone 1 33 - 2 - Peak 1254 from c13no.peaks (1.42, 4.15, 55.82 ppm; 3.13 A): 2 out of 28 assignments used, quality = 0.96: * QB ALA 55 + HA ALA 55 OK 93 93 - 100 - 2.1=100 QB ALA 55 + HA ALA 255 OK 36 93 - 38 - 2399/3.0=7, 2.9/2135=6, 1560/3.6=5, 1253=4...(16) HB3 ARG 52 - HA LEU 50 OK 15 83 - 18 - 8.2=6, 8.9/319=2, 6.8/428=2, 739/6.9=2...(6) QB ALA 57 - HA ALA 55 OK 13 66 - 20 - 7.2=8, 443/3.6=4, 2.1/2653=3, ~801=3 HB3 ARG 52 - HA LEU 250 OK 13 83 - 15 - 8.9/2385=3, 2651/6.9=2, 602/3.0=2, 1.8/314=2...(9) QB ALA 57 - HA ALA 255 OK 11 66 - 17 - 443/3.6=3, 2.1/2653=3, ~801=3, 2654=2...(7) QB ALA 55 - HA LEU 250 lone 8 92 - 8 - 2.9/2135=1 QB ALA 55 - HA LEU 50 lone 8 92 - 8 - 2.9/2135=1 QB ALA 57 - HA LEU 250 poor 7 64 - 12 - 2.9/471=3, 2654=2, 3.7/658=2, 2.1/2653=2 QB ALA 57 - HA LEU 50 poor 7 64 - 11 - 2.9/471=3, 2.1/2653=2, 2654=2, 3.7/658=2 HG2 ARG 78 - HA ALA 255 lone 7 90 - 8 - HG2 ARG 78 - HA ALA 55 lone 7 90 - 8 - QB ALA 39 - HA ALA 255 lone 6 96 - 6 - 2399/3.0=1, 1253=1 QB ALA 39 - HA ALA 55 lone 6 96 - 6 - 2399/3.0=1, 1253=1 HB3 ARG 52 - HA ALA 55 lone 5 84 - 6 - HB3 ARG 52 - HA ALA 255 lone 4 84 - 5 - QB ALA 39 - HA LEU 50 lone 2 94 - 2 - QB ALA 39 - HA LEU 250 lone 2 94 - 2 - HG2 LYS 77 - HA ALA 55 lone 1 95 - 1 - HG2 LYS 77 - HA ALA 255 lone 1 95 - 1 - HB2 LEU 79 - HA ALA 55 lone 1 63 - 2 - HB2 LEU 79 - HA ALA 255 lone 1 63 - 2 - HB2 LEU 79 - HA LEU 50 lone 1 62 - 2 - HB2 LEU 79 - HA LEU 250 lone 1 62 - 2 - HG2 LYS 77 - HA LEU 50 lone 1 94 - 1 - HG2 LYS 77 - HA LEU 250 lone 1 94 - 1 - HG2 ARG 78 - HA LEU 250 lone 1 88 - 1 - HG2 ARG 78 - HA LEU 50 lone 1 88 - 1 - Peak 1256 from c13no.peaks (1.31, 1.31, 42.72 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: HB3 LEU 50 + HB3 LEU 50 OK 91 91 - 100 Peak 1258 from c13no.peaks (1.22, 1.31, 42.72 ppm; 2.95 A): 2 out of 6 assignments used, quality = 0.97: HB2 LEU 50 + HB3 LEU 50 OK 91 91 - 100 - 1.8=100 HB2 LEU 50 + HB3 LEU 250 OK 71 91 - 78 - 2472/3.1=9, 2.9/1272=8, 1274/3.0=7, 1340/3.1=7...(39) HB3 LEU 45 - HB3 LEU 50 OK 14 61 - 22 - 493=3, 1.8/1011=2, 3.1/833=2, ~1010=2...(12) HB3 LEU 45 - HB3 LEU 250 OK 14 61 - 22 - 493=3, 1.8/1011=2, 3.1/833=2, ~1010=2...(12) QG2 THR 68 - HB3 LEU 50 poor 10 90 - 11 - 1259/3.1=1, ~787=1, 1274/2.9=1, 1340/3.1=1 QG2 THR 68 - HB3 LEU 250 poor 10 90 - 10 - 1259/3.1=1, ~787=1, 1274/3.0=1, 1340/3.1=1 Peak 1259 from c13no.peaks (1.22, 0.81, 23.15 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 50 + QD2 LEU 50 OK 99 99 - 100 - 3.1=100 HB2 LEU 50 + QD2 LEU 250 OK 91 99 - 92 - 2472=22, 1.8/2470=15, 3.0/319=13, 1274/2.1=12...(37) HB3 LEU 45 - QD2 LEU 50 OK 17 71 - 23 - 2465/3.1=3, 1274/2.1=2, 1340/2.1=2, 2361/6.4=2...(11) HB3 LEU 45 - QD2 LEU 250 OK 16 71 - 23 - 2465/3.1=3, 1274/2.1=2, 1340/2.1=2, 2361/6.5=2...(11) QG2 THR 68 - QD2 LEU 50 OK 16 99 - 16 - 2.1/2385=2, 1340/2.1=2, 1274/2.1=2, 1258/3.1=1 QG2 THR 68 - QD2 LEU 250 OK 16 99 - 16 - 2.1/2385=2, 1340/2.1=2, 1274/2.1=2, 1258/3.1=1 Peak 1260 from c13no.peaks (1.31, 0.81, 23.15 ppm; 3.67 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 50 + QD2 LEU 50 OK 99 99 - 100 - 3.1=100 HB3 LEU 50 + QD2 LEU 250 OK 92 99 - 93 - 2470=21, 1.8/2472=18, 3.0/319=14, 1272/2.1=14...(38) HG13 ILE 61 - QD2 LEU 250 OK 18 96 - 19 - 4.5/2663=2, 1272/2.1=2, 781/2.1=2, ~2469=1...(9) HG13 ILE 61 - QD2 LEU 50 OK 18 96 - 19 - 4.5/2663=2, 1272/2.1=2, 781/2.1=2, ~2469=1...(9) HG LEU 45 - QD2 LEU 50 OK 18 99 - 19 - 1272/2.1=2, 3.0/1259=2, 1341/2.1=2, ~833=2...(11) HG LEU 45 - QD2 LEU 250 OK 18 99 - 18 - 1272/2.1=2, 1341/2.1=2, 3.0/1259=2, ~833=2...(11) HB3 ARG 58 - QD2 LEU 250 lone 3 88 - 3 - HB3 ARG 58 - QD2 LEU 50 lone 3 88 - 3 - HG2 ARG 94 - QD2 LEU 250 lone 1 78 - 1 - HG2 ARG 94 - QD2 LEU 50 lone 1 78 - 1 - Peak 1262 from c13no.peaks (3.77, 3.76, 56.56 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1263 from c13no.peaks (3.87, 1.36, 26.70 ppm; 4.33 A): 2 out of 28 assignments used, quality = 1.00: * HA LEU 79 + HG LEU 79 OK 99 99 - 100 - 3.7=100 HA LEU 79 + HG LEU 279 OK 93 99 - 94 - 258/2.1=19, 256=18, 257/2.1=16, 3.0/1108=14...(28) HA LEU 79 - HG3 ARG 258 OK 23 99 - 23 - 256=4, 3.6/550=4, 3.0/1107=3, 3.0/1108=3...(8) HA LEU 79 - HG3 ARG 58 OK 23 99 - 22 - 256=4, 3.6/550=4, 3.0/1107=3, 3.0/1108=2...(8) HD3 PRO 37 - HG LEU 279 OK 11 100 - 11 - 939/2.1=1, 531/3.0=1, 528/3.0=1, ~939=1 HD2 PRO 37 - HG LEU 279 OK 11 100 - 11 - 939/2.1=1, 531/3.0=1, 528/3.0=1, ~939=1 HD2 PRO 37 - HG LEU 79 OK 10 100 - 10 - 531/3.0=1, 939/2.1=1, 528/3.0=1 HD3 PRO 37 - HG LEU 79 OK 10 100 - 10 - 531/3.0=1, 939/2.1=1, 528/3.0=1 HA THR 64 - HG LEU 79 lone 7 97 - 7 - HA THR 64 - HG LEU 279 lone 7 97 - 7 - HD2 PRO 43 - HG LEU 279 lone 6 80 - 7 - 939/2.1=1, 531/3.0=1, 528/3.0=1, ~1657=1 HD2 PRO 43 - HG LEU 79 lone 6 80 - 7 - 939/2.1=1 HA THR 64 - HG3 ARG 258 lone 5 97 - 6 - 653/4.9=1 HA THR 64 - HG3 ARG 58 lone 5 97 - 5 - 653/5.0=1 HB2 SER 100 - HG LEU 279 lone 2 93 - 2 - HB2 SER 100 - HG LEU 79 lone 2 93 - 2 - HB2 SER 100 - HG3 ARG 258 lone 2 93 - 2 - HD2 PRO 37 - HG3 ARG 258 lone 2 100 - 2 - HD3 PRO 37 - HG3 ARG 258 lone 2 100 - 2 - HD3 PRO 37 - HG3 ARG 58 lone 2 100 - 2 - HD2 PRO 37 - HG3 ARG 58 lone 2 100 - 2 - HB2 SER 100 - HG3 ARG 58 lone 2 93 - 2 - HB3 SER 88 - HG LEU 279 lone 2 90 - 2 - HB3 SER 88 - HG LEU 79 lone 2 90 - 2 - HD2 PRO 43 - HG3 ARG 258 lone 1 81 - 1 - HD2 PRO 43 - HG3 ARG 58 lone 1 81 - 1 - HB3 SER 88 - HG3 ARG 58 lone 1 90 - 1 - HB3 SER 88 - HG3 ARG 258 lone 1 90 - 1 - Peak 1264 from c13no.peaks (0.74, 1.36, 26.70 ppm; 4.55 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 79 + HG LEU 79 OK 100 100 - 100 - 2.1=100 QD2 LEU 79 + HG LEU 279 OK 94 100 - 94 - 940/2.1=18, 529/3.0=17, 532/3.0=16, 2.1/941=16...(25) QD2 LEU 79 - HG3 ARG 258 OK 25 100 - 25 - 2.1/1265=3, 5.1/550=3, 3.1/1107=3, 3.1/1108=3...(9) QD2 LEU 79 - HG3 ARG 58 OK 24 100 - 24 - 2.1/1265=3, 5.1/550=3, 3.1/1107=3, 3.1/1108=3...(8) QD2 LEU 66 - HG LEU 279 OK 16 88 - 18 - 548/5.4=2, 532/3.0=2, 529/3.0=2, 940/2.1=2...(8) QD2 LEU 66 - HG LEU 79 OK 15 88 - 17 - 548/5.6=2, 532/3.0=2, 529/3.0=2, 940/2.1=2...(8) QD2 LEU 66 - HG3 ARG 258 lone 5 89 - 5 - ~1100=1 QD2 LEU 66 - HG3 ARG 58 lone 5 89 - 5 - ~1100=1 Peak 1265 from c13no.peaks (0.63, 1.36, 26.70 ppm; 3.74 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 79 + HG LEU 79 OK 100 100 - 100 - 2.1=100 QD1 LEU 79 + HG LEU 279 OK 87 100 - 88 - 941=17, 940/2.1=16, 1106/3.0=11, 530/3.0=11...(26) QD1 LEU 79 - HG3 ARG 258 OK 20 100 - 20 - 941=3, 2.1/1264=2, 3.1/1107=2, 3.1/1108=2...(8) QD1 LEU 79 - HG3 ARG 58 OK 20 100 - 19 - 941=3, 2.1/1264=2, 3.1/1107=2, 3.1/1108=2...(8) QD2 LEU 45 - HG3 ARG 258 OK 16 97 - 17 - 2008/7.5=3, 4.0/2366=2, 833/2.9=2, 1997/3.0=1...(6) QD2 LEU 45 - HG3 ARG 58 OK 15 97 - 16 - 2008/7.4=3, 4.0/2366=2, 833/3.0=2, 1997/3.0=1...(6) QD2 LEU 45 - HG LEU 279 lone 8 96 - 8 - 530/3.0=1, 1106/3.0=1, ~1009=1 QD2 LEU 45 - HG LEU 79 lone 7 96 - 8 - 530/3.0=1, 1106/3.0=1 Peak 1266 from c13no.peaks (0.95, 4.14, 55.86 ppm; 3.62 A): 3 out of 20 assignments used, quality = 0.93: * QD1 LEU 50 + HA LEU 50 OK 71 79 - 91 - 3.9=82, 2.1/319=17, ~596=7, 599/3.0=6...(13) QD1 LEU 50 + HA LEU 250 OK 68 79 - 87 - 2.1/319=18, 1343=12, 1341/2.9=11, 1340/2.9=11...(31) HG LEU 66 + HA LEU 50 OK 24 80 - 30 - 1897/5.4=5, 2648/3.0=5, 1896/5.9=5, 2482/5.9=5...(8) HG LEU 66 - HA LEU 250 OK 23 80 - 28 - 1897/5.4=5, 2648/3.0=5, 1896/6.6=4, 2482/6.6=4...(8) QD1 ILE 61 - HA LEU 250 OK 20 86 - 23 - 4.6/2137=7, 2469/2.9=3, 2165/3.6=2, 2471/2.9=2...(7) QD1 ILE 61 - HA LEU 50 OK 20 86 - 23 - 4.6/2137=7, 2469/3.0=3, 2165/3.6=2, 2471/3.0=2...(7) QD1 LEU 50 - HA ALA 55 poor 9 86 - 10 - 2.1/319=2, 1343=2, 3.1/316=1, 3.1/317=1 QD1 LEU 50 - HA ALA 255 lone 9 86 - 10 - 2.1/319=2, 1343=2, 3.1/316=1, 3.1/317=1 HB2 ARG 58 - HA ALA 255 lone 8 93 - 8 - 1522/5.8=3, 2023/5.8=2, 6.0/2653=1, 6.0/2654=1 HB2 ARG 58 - HA ALA 55 lone 8 93 - 8 - 1522/6.0=3, 2023/6.0=2, 6.0/2653=2, 6.0/2654=1 HB2 ARG 58 - HA LEU 250 lone 8 86 - 9 - 4.0/658=2, 1527/3.0=1 HB2 ARG 58 - HA LEU 50 lone 7 86 - 9 - 4.0/658=2, 1527/3.0=1 HG LEU 66 - HA ALA 55 lone 7 87 - 8 - HG LEU 66 - HA ALA 255 lone 6 87 - 7 - QD1 ILE 61 - HA ALA 55 lone 5 93 - 5 - 2023/6.0=1, 2020/6.0=1 QD1 ILE 61 - HA ALA 255 lone 4 93 - 4 - 2023/5.8=1, 2020/5.8=1 QG2 VAL 84 - HA ALA 55 lone 4 98 - 4 - 4.0/1498=1 QG2 VAL 84 - HA ALA 255 lone 4 98 - 4 - 4.0/1498=1 QG2 VAL 84 - HA LEU 250 lone 2 93 - 2 - QG2 VAL 84 - HA LEU 50 lone 2 93 - 2 - Peak 1267 from c13no.peaks (1.58, 1.31, 42.72 ppm; 3.84 A): 2 out of 10 assignments used, quality = 0.99: HG LEU 50 + HB3 LEU 50 OK 90 90 - 100 - 2.9=100 HG LEU 50 + HB3 LEU 250 OK 86 90 - 95 - 1272=17, 1274/1.8=15, 798/3.1=15, 2.9/1258=13...(39) HB2 ARG 52 - HB3 LEU 250 OK 20 68 - 29 - 2652/6.5=4, 1342/3.1=3, 434/4.6=3, 1866/8.2=2...(15) HB2 ARG 52 - HB3 LEU 50 OK 16 68 - 24 - 8.7=8, 434/4.4=2, 738/7.7=2, 314/3.0=2...(8) HB2 LEU 82 - HB3 LEU 250 OK 10 87 - 12 - ~1368=6, 1269/3.1=1 HB2 LEU 82 - HB3 LEU 50 OK 10 87 - 12 - ~1368=6, 1269/3.1=1 HB3 LEU 79 - HB3 LEU 250 lone 5 76 - 7 - ~1680=1 HB3 LEU 79 - HB3 LEU 50 lone 5 76 - 6 - ~1680=1 HG3 LYS 77 - HB3 LEU 250 lone 1 79 - 1 - HG3 LYS 77 - HB3 LEU 50 lone 1 79 - 1 - Peak 1269 from c13no.peaks (1.58, 0.81, 23.15 ppm; 3.12 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 50 + QD2 LEU 50 OK 99 99 - 100 - 2.1=100 HG LEU 50 + QD2 LEU 250 OK 79 99 - 80 - 798=18, 2.9/2472=10, 1342/2.1=10, 2.9/2470=9...(28) HB2 ARG 52 - QD2 LEU 250 OK 15 78 - 19 - 1342/2.1=3, 6.8/437=2, 8.2/319=2, 8.7/2472=2...(11) HB2 ARG 52 - QD2 LEU 50 poor 9 78 - 12 - 6.8/437=2, 8.2/319=2, 1342/2.1=2, 2464/3.1=1 HB2 LEU 82 - QD2 LEU 250 lone 8 97 - 9 - ~1368=5 HB2 LEU 82 - QD2 LEU 50 lone 8 97 - 9 - ~1368=5 HB3 LEU 79 - QD2 LEU 250 lone 4 87 - 4 - HB3 LEU 79 - QD2 LEU 50 lone 4 87 - 4 - HG3 LYS 77 - QD2 LEU 50 lone 1 90 - 1 - HG3 LYS 77 - QD2 LEU 250 lone 1 90 - 1 - Peak 1270 from c13no.peaks (1.58, 1.58, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 50 + HG LEU 50 OK 100 100 - 100 Peak 1272 from c13no.peaks (1.31, 1.58, 27.30 ppm; 3.13 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 50 + HG LEU 50 OK 100 100 - 100 - 2.9=100 HB3 LEU 50 + HG LEU 250 OK 84 100 - 84 - 1.8/1274=11, 2470/2.1=11, 3.1/798=10, 1267=10...(38) HG LEU 45 - HG LEU 50 OK 13 100 - 13 - 1260/2.1=2, 3.0/1274=2, 1341/2.1=1, ~833=1 HG LEU 45 - HG LEU 250 OK 13 100 - 13 - 1260/2.1=2, 3.0/1274=2, 1341/2.1=1, ~833=1 HG13 ILE 61 - HG LEU 50 OK 12 97 - 12 - 1260/2.1=2, 781/2.1=1 HG13 ILE 61 - HG LEU 250 OK 12 97 - 12 - 1260/2.1=2, 781/2.1=2 HB3 ARG 58 - HG LEU 250 lone 3 90 - 3 - HB3 ARG 58 - HG LEU 50 lone 3 90 - 3 - HG2 ARG 94 - HG LEU 250 lone 1 80 - 1 - HG2 ARG 94 - HG LEU 50 lone 1 80 - 1 - Peak 1274 from c13no.peaks (1.23, 1.58, 27.30 ppm; 3.29 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 50 + HG LEU 50 OK 100 100 - 100 - 2.9=100 HB2 LEU 50 + HG LEU 250 OK 87 100 - 87 - 2472/2.1=14, 1.8/1272=13, 3.1/798=11, 1340/2.1=11...(38) HB3 LEU 45 - HG LEU 250 OK 17 80 - 21 - 2465/3.0=3, 1340/2.1=2, 1259/2.1=2, ~1010=2...(8) HB3 LEU 45 - HG LEU 50 OK 17 80 - 21 - 2465/2.9=3, 1340/2.1=2, 1259/2.1=2, ~1010=2...(8) QG2 THR 68 - HG LEU 50 OK 13 99 - 13 - 1259/2.1=2, 1340/2.1=2, 2.1/797=1, 1258/2.9=1 QG2 THR 68 - HG LEU 250 OK 13 99 - 13 - 1259/2.1=2, 1340/2.1=2, 2.1/797=1, 1258/3.0=1 Peak 1275 from c13no.peaks (2.12, 5.00, 62.58 ppm; 5.48 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1276 from c13no.peaks (5.00, 5.00, 62.58 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1277 from c13no.peaks (1.98, 5.00, 62.58 ppm; 3.90 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1278 from c13no.peaks (1.90, 5.00, 62.58 ppm; 5.38 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1279 from c13no.peaks (2.51, 5.00, 62.58 ppm; 5.33 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1280 from c13no.peaks (4.51, 4.51, 61.35 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1283 from c13no.peaks (2.11, 2.11, 33.11 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1284 from c13no.peaks (0.96, 0.96, 20.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: * QG2 VAL 84 + QG2 VAL 84 OK 87 87 - 100 Peak 1285 from c13no.peaks (1.00, 1.00, 21.44 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1286 from c13no.peaks (4.26, 4.26, 62.10 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA VAL 84 - HA VAL 84 Peak 1287 from c13no.peaks (0.95, 4.26, 62.10 ppm; 3.27 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: QG2 VAL 84 - HA VAL 84 Peak 1288 from c13no.peaks (2.16, 2.16, 33.08 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * HB3 MET 98 + HB3 MET 98 OK 95 95 - 100 HB VAL 84 + HB VAL 84 OK 65 65 - 100 Peak 1289 from c13no.peaks (0.95, 2.16, 33.08 ppm; 3.01 A): 2 out of 24 assignments used, quality = 0.77: * QG2 VAL 84 + HB VAL 84 OK 73 73 - 100 - 2.1=100 QG2 VAL 84 + HB VAL 284 OK 16 73 - 21 - 4.0/2228=4, 4.1/907=4, 555/4.0=4, 3.2/612=3...(8) HB2 ARG 58 - HB3 MET 298 lone 5 96 - 5 - HB2 ARG 58 - HB3 MET 98 lone 5 96 - 5 - QD1 ILE 61 - HB VAL 284 lone 3 57 - 5 - 2161/3.0=1 QD1 ILE 61 - HB VAL 84 lone 3 57 - 4 - 2161/3.0=1 QG2 VAL 84 - HB3 MET 298 lone 2 97 - 2 - QG2 VAL 84 - HB3 MET 98 lone 2 97 - 2 - HB2 ARG 58 - HB VAL 284 lone 0 72 - 1 - HB2 ARG 58 - HB VAL 84 lone 0 72 - 1 - QD1 ILE 61 - HB3 MET 298 lone 0 81 - 0 - QD1 ILE 61 - HB3 MET 98 lone 0 81 - 0 - HG LEU 66 - HB3 MET 298 lone 0 73 - 0 - HG LEU 66 - HB3 MET 98 lone 0 73 - 0 - QD1 LEU 50 - HB VAL 84 lone 0 48 - 1 - QD1 LEU 50 - HB VAL 284 lone 0 48 - 1 - HG LEU 66 - HB VAL 284 lone 0 50 - 1 - HG LEU 66 - HB VAL 84 lone 0 50 - 1 - QD1 LEU 50 - HB3 MET 98 lone 0 70 - 0 - QD1 LEU 50 - HB3 MET 298 lone 0 70 - 0 - QD1 LEU 54 - HB3 MET 98 lone 0 68 - 0 - QD1 LEU 54 - HB3 MET 298 lone 0 68 - 0 - QD1 LEU 54 - HB VAL 284 lone 0 47 - 0 - QD1 LEU 54 - HB VAL 84 lone 0 47 - 0 - Peak 1293 from c13no.peaks (4.88, 4.88, 51.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 42 + HA ASP 42 OK 100 100 - 100 Peak 1294 from c13no.peaks (4.29, 4.29, 63.79 ppm; diagonal): 0 out of 1 assignment used, low quality = 0.28: ! HA PRO 43 - HA PRO 43 OK 28 28 - 100 Peak 1295 from c13no.peaks (2.34, 2.34, 32.46 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HB2 PRO 43 + HB2 PRO 43 OK 91 91 - 100 Peak 1297 from c13no.peaks (3.46, 2.03, 27.02 ppm; 4.61 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 78 + HG3 ARG 78 OK 100 100 - 100 - 3.0=100 HD2 ARG 78 + HG3 ARG 278 OK 80 100 - 81 - 1465/1.8=18, 1462=12, 2521/3.9=11, 1.8/1737=11...(22) HD2 ARG 78 - HG2 PRO 237 lone 10 100 - 10 - 2304/7.9=3, 1462=1, 1.8/1298=1 HD2 ARG 78 - HG2 PRO 37 lone 10 100 - 10 - 2304/7.9=3, 1462=1, 1.8/1298=1 Peak 1298 from c13no.peaks (3.19, 2.03, 27.02 ppm; 5.12 A): 2 out of 16 assignments used, quality = 1.00: * HD3 ARG 78 + HG3 ARG 78 OK 98 98 - 100 - 3.0=100 HD3 ARG 78 + HG3 ARG 278 OK 83 98 - 85 - 1.8/1297=18, ~1465=16, 1737=11, 3.0/1729=11...(24) HD3 PRO 46 - HG3 ARG 278 OK 36 100 - 36 - ~724=16, 1333/2.9=4, 1740/1.8=4, 2522/3.9=3...(9) HD3 PRO 46 - HG3 ARG 78 OK 35 100 - 35 - ~724=16, 1333/3.0=4, 1740/1.8=4, 2522/3.8=3...(9) HD3 ARG 78 - HG2 PRO 237 OK 10 98 - 11 - 1.8/1297=2, 2302/7.9=2, 3.0/1729=1 HD3 ARG 78 - HG2 PRO 37 OK 10 98 - 10 - 1.8/1297=2, 2302/7.9=2, 3.0/1729=1 HD3 PRO 46 - HG2 PRO 37 lone 10 99 - 10 - ~652=3, 2302/7.9=1, 1333/2.3=1 HD3 PRO 46 - HG2 PRO 237 lone 10 99 - 10 - ~652=3, 2302/7.9=1, 1333/2.3=1 HD3 ARG 94 - HG3 ARG 78 lone 3 100 - 3 - HD3 ARG 94 - HG3 ARG 278 lone 3 100 - 3 - HD3 ARG 58 - HG3 ARG 78 lone 3 91 - 3 - HD3 ARG 58 - HG3 ARG 278 lone 2 91 - 3 - HD3 ARG 94 - HG2 PRO 37 lone 2 100 - 2 - HD3 ARG 94 - HG2 PRO 237 lone 2 100 - 2 - HD3 ARG 58 - HG2 PRO 237 lone 2 91 - 2 - HD3 ARG 58 - HG2 PRO 37 lone 2 91 - 2 - Peak 1299 from c13no.peaks (2.03, 2.03, 27.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 HG2 PRO 37 + HG2 PRO 37 OK 99 99 - 100 Peak 1303 from c13no.peaks (1.44, 2.03, 27.02 ppm; 3.38 A): 2 out of 32 assignments used, quality = 0.99: * HG2 ARG 78 + HG3 ARG 78 OK 99 99 - 100 - 1.8=100 HG2 ARG 78 + HG3 ARG 278 OK 63 99 - 64 - 1729=11, 1465/3.0=8, 3.0/1297=7, 1740/3.0=6...(24) HB2 LEU 79 - HG3 ARG 278 OK 29 99 - 29 - 4.0/582=3, 1661/5.6=3, 4.2/551=2, 1106/7.4=2...(15) HB2 LEU 79 - HG3 ARG 78 OK 26 99 - 27 - 8.0=8, 4.0/582=4, 4.2/551=3, 6.4/2044=2...(11) HG2 LYS 77 - HG3 ARG 78 OK 18 90 - 20 - 8.5=6, 5.0/2044=4, 4.9/836=2, 844/7.0=2...(7) QB ALA 39 - HG2 PRO 37 OK 18 88 - 20 - 7.9=8, 1530/5.0=3, 5.8/1815=2, 2327/7.1=1...(7) HG2 LYS 77 - HG3 ARG 278 OK 13 90 - 14 - 5.0/2044=3, 4.9/836=2, 844/7.1=1, 1732/3.0=1 QB ALA 39 - HG2 PRO 237 OK 11 88 - 13 - 1530/5.0=2, 2314/8.8=1, 1753/6.5=1 QB ALA 39 - HG3 ARG 278 OK 11 88 - 13 - 2304/3.0=3, 2302/3.0=2, 2.1/2050=2, ~2314=1 QB ALA 39 - HG3 ARG 78 OK 11 88 - 13 - 2304/3.0=3, 2302/3.0=2, 2.1/2050=2, ~2314=1 HB2 LEU 79 - HG2 PRO 237 lone 9 98 - 9 - 531/2.3=1, 531/2.3=1 HB2 LEU 79 - HG2 PRO 37 lone 8 98 - 9 - QB ALA 55 - HG3 ARG 78 lone 7 96 - 7 - QB ALA 55 - HG3 ARG 278 lone 7 96 - 7 - HG2 LYS 80 - HG2 PRO 37 poor 7 64 - 11 - 2.9/637=3, 2.9/637=3, ~643=2 HG2 LYS 80 - HG2 PRO 237 poor 7 64 - 10 - 2.9/637=3, 2.9/637=3, ~643=2 HG2 ARG 78 - HG2 PRO 237 lone 6 98 - 6 - 1729=1 HB3 ARG 52 - HG2 PRO 237 lone 6 100 - 6 - 1868/6.4=3, 1530/5.0=1 HG2 ARG 78 - HG2 PRO 37 lone 6 98 - 6 - 1729=1 HB3 ARG 52 - HG2 PRO 37 lone 6 100 - 6 - 1868/6.4=3, 1530/5.0=1 HG2 LYS 80 - HG3 ARG 78 lone 5 65 - 8 - 4.6/551=2, 2.9/637=1, 2.9/637=1 HG2 LYS 80 - HG3 ARG 278 lone 5 65 - 8 - 4.6/551=2 HB3 ARG 52 - HG3 ARG 278 lone 3 100 - 3 - HB3 ARG 52 - HG3 ARG 78 lone 2 100 - 2 - HG2 LYS 77 - HG2 PRO 237 lone 2 89 - 3 - HG2 LYS 77 - HG2 PRO 37 lone 2 89 - 3 - QB ALA 55 - HG2 PRO 237 lone 2 96 - 2 - QB ALA 55 - HG2 PRO 37 lone 2 96 - 2 - QB ALA 92 - HG3 ARG 278 lone 2 84 - 2 - QB ALA 92 - HG3 ARG 78 lone 2 84 - 2 - QB ALA 92 - HG2 PRO 37 lone 1 84 - 1 - QB ALA 92 - HG2 PRO 237 lone 1 84 - 1 - Peak 1305 from c13no.peaks (3.87, 3.87, 51.01 ppm; diagonal): 1 out of 1 assignment used, quality = 0.54: * HD2 PRO 43 + HD2 PRO 43 OK 54 54 - 100 Peak 1306 from c13no.peaks (3.67, 3.67, 51.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * HD3 PRO 43 + HD3 PRO 43 OK 93 93 - 100 Peak 1307 from c13no.peaks (3.87, 4.29, 63.79 ppm; 3.49 A): 0 out of 14 assignments used, low quality = 0.38: ! HD2 PRO 43 - HA PRO 43 OK 27 28 - 95 - 3.6=91, 1.8/406=14, 401/2.3=10, 2436/4.8=9...(10) HD2 PRO 43 - HA PRO 243 OK 15 28 - 54 - 1.8/406=9, 3.0/4=8, ~2445=6, ~2446=6...(18) HD2 PRO 37 - HA PRO 243 poor 8 42 - 19 - 3.0/4=4, 761/3.8=3, 2.3/2050=3, ~2447=2...(8) HD3 PRO 37 - HA PRO 243 poor 8 42 - 19 - 3.0/4=4, 761/3.8=3, 2.3/2050=3, ~2447=2...(8) HD2 PRO 37 - HA PRO 43 poor 8 42 - 19 - 3.0/4=4, 761/3.8=3, 2.3/2050=3, ~2447=2...(8) HD3 PRO 37 - HA PRO 43 poor 8 42 - 19 - 3.0/4=4, 761/3.8=3, 2.3/2050=3, ~2447=2...(8) HB2 SER 100 - HA PRO 43 lone 2 35 - 4 - ~923=2 HB2 SER 100 - HA PRO 243 lone 2 35 - 4 - ~923=2 HA LEU 79 - HA PRO 243 lone 1 42 - 3 - HA LEU 79 - HA PRO 43 lone 1 42 - 3 - HA THR 64 - HA PRO 243 lone 0 39 - 1 - HA THR 64 - HA PRO 43 lone 0 39 - 1 - HB3 SER 88 - HA PRO 243 lone 0 35 - 1 - HB3 SER 88 - HA PRO 43 lone 0 35 - 1 - Peak 1308 from c13no.peaks (3.67, 4.29, 63.79 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.57: * HD3 PRO 43 + HA PRO 43 OK 39 39 - 100 - 3.6=100 HD3 PRO 43 + HA PRO 243 OK 29 39 - 73 - 2445/2.3=14, 2446/2.3=14, 406=11, 3.0/4=10...(21) HA3 GLY 49 - HA PRO 43 poor 7 33 - 19 - 2445/2.3=3, 2446/2.3=3, 1561/5.9=3, 2094/8.8=2...(8) HA3 GLY 49 - HA PRO 243 poor 6 33 - 18 - 2445/2.3=3, 2446/2.3=3, 1561/5.9=3, 846/3.6=3...(7) Peak 1309 from c13no.peaks (4.59, 4.59, 54.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA GLU 85 + HA GLU 85 OK 99 99 - 100 Peak 1312 from c13no.peaks (4.55, 4.55, 52.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 Peak 1313 from c13no.peaks (1.31, 1.31, 26.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 Peak 1317 from c13no.peaks (0.88, 0.88, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB2 LEU 45 + HB2 LEU 45 OK 99 99 - 100 Peak 1318 from c13no.peaks (4.39, 4.39, 63.50 ppm; diagonal): 1 out of 1 assignment used, quality = 0.53: * HA PRO 46 + HA PRO 46 OK 53 53 - 100 Peak 1321 from c13no.peaks (1.62, 1.62, 31.83 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB2 PRO 46 - HB2 PRO 46 Peak 1323 from c13no.peaks (1.61, 2.22, 31.83 ppm; 2.88 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1324 from c13no.peaks (2.22, 2.22, 31.83 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB3 PRO 86 - HB3 PRO 86 Peak 1325 from c13no.peaks (3.79, 3.79, 50.69 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * HD2 PRO 46 + HD2 PRO 46 OK 95 95 - 100 Peak 1326 from c13no.peaks (3.20, 3.20, 50.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 46 + HD3 PRO 46 OK 100 100 - 100 Peak 1327 from c13no.peaks (3.79, 3.20, 50.69 ppm; 3.10 A): 2 out of 14 assignments used, quality = 0.99: * HD2 PRO 46 + HD3 PRO 46 OK 99 99 - 100 - 1.8=100 HD2 PRO 46 + HD3 PRO 246 OK 62 99 - 63 - 2060=16, ~2060=7, 3.8/2065=6, 2.3/1333=5...(22) HA THR 68 - HD3 PRO 246 poor 9 81 - 12 - 1888=2, 3.2/2063=2, 1887/2.3=1, ~2064=1 HA THR 68 - HD3 PRO 46 poor 9 81 - 11 - 1888=2, 3.2/2063=2, 1887/2.3=1, ~2064=1 HA LYS 67 - HD3 PRO 246 lone 6 100 - 6 - 4.8/1888=1 HA LYS 67 - HD3 PRO 46 lone 6 100 - 6 - 4.8/1888=1 HA PHE 70 - HD3 PRO 246 lone 3 93 - 3 - HA PHE 70 - HD3 PRO 46 lone 3 93 - 3 - HA SER 63 - HD3 PRO 246 lone 2 85 - 2 - HB3 SER 63 - HD3 PRO 246 lone 2 100 - 2 - HA SER 63 - HD3 PRO 46 lone 2 85 - 2 - HB3 SER 63 - HD3 PRO 46 lone 2 100 - 2 - HA3 GLY 99 - HD3 PRO 246 lone 1 60 - 1 - HA3 GLY 99 - HD3 PRO 46 lone 1 60 - 1 - Peak 1330 from c13no.peaks (4.39, 1.99, 27.58 ppm; 3.17 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA PRO 46 - HG3 PRO 46 Peak 1331 from c13no.peaks (3.20, 1.99, 27.58 ppm; 3.98 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HD3 PRO 46 - HG3 PRO 46 Peak 1332 from c13no.peaks (1.99, 1.99, 27.58 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HG3 PRO 46 - HG3 PRO 46 Peak 1333 from c13no.peaks (1.99, 3.20, 50.69 ppm; 3.47 A): 4 out of 10 assignments used, quality = 0.88: * HG3 PRO 46 + HD3 PRO 46 OK 73 73 - 100 - 2.3=100 HG3 PRO 46 + HD3 PRO 246 OK 36 73 - 49 - 2.3/2060=12, ~2060=7, 2.3/2548=7, ~1327=6...(14) HB3 ARG 78 + HD3 PRO 246 OK 17 65 - 26 - 724/2.3=18, 3.0/2522=2, 3.0/1740=2, 3.0/1298=2...(6) HB3 ARG 78 + HD3 PRO 46 OK 17 65 - 26 - 724/2.3=18, 3.0/2522=2, 3.0/1740=2, 3.0/1298=2...(6) HB3 GLU 40 - HD3 PRO 46 lone 9 99 - 9 - 3.0/1540=5, ~277=2 HB3 GLU 40 - HD3 PRO 246 lone 9 99 - 9 - 3.0/1540=5, ~277=2 HB ILE 61 - HD3 PRO 246 lone 6 99 - 6 - 3.0/774=2 HB ILE 61 - HD3 PRO 46 lone 6 99 - 6 - 3.0/774=2 HB3 PRO 37 - HD3 PRO 46 lone 4 100 - 4 - ~652=2 HB3 PRO 37 - HD3 PRO 246 lone 4 100 - 4 - ~652=2 Peak 1335 from c13no.peaks (3.58, 3.58, 45.75 ppm; diagonal): 2 out of 2 assignments used, quality = 0.84: * HA2 GLY 99 + HA2 GLY 99 OK 70 70 - 100 HA2 GLY 48 + HA2 GLY 48 OK 46 46 - 100 Peak 1336 from c13no.peaks (3.96, 3.65, 45.75 ppm; 3.19 A): 2 out of 6 assignments used, quality = 0.99: * HA2 GLY 49 + HA3 GLY 49 OK 99 99 - 100 - 1.8=100 HA2 GLY 49 + HA3 GLY 249 OK 48 99 - 48 - 432=15, ~432=6, 2091/3.0=6, 3.0/2092=6...(17) HA ILE 61 - HA3 GLY 249 OK 12 99 - 12 - 600/3.5=2, 861/3.0=2, ~457=1 HA ILE 61 - HA3 GLY 49 OK 11 99 - 11 - 600/3.5=2, 861/3.0=2, ~457=1 HB3 SER 83 - HA3 GLY 249 lone 1 80 - 1 - HB3 SER 83 - HA3 GLY 49 lone 1 80 - 1 - Peak 1337 from c13no.peaks (1.44, 0.63, 23.11 ppm; 3.08 A): 2 out of 16 assignments used, quality = 0.99: * HB2 LEU 79 + QD1 LEU 79 OK 94 99 - 95 - 3.1=94, 3.0/258=9, 4.0/586=6, 4.2/2203=4...(6) HB2 LEU 79 + QD1 LEU 279 OK 77 99 - 78 - 532/2.1=9, 1106=9, 1108/2.1=9, 1.8/530=9...(33) HG2 ARG 78 - QD1 LEU 279 OK 22 98 - 22 - 5.2/586=4, 6.7/258=2, 1125/3.1=2, 7.4/940=2...(11) HG2 ARG 78 - QD1 LEU 79 OK 19 98 - 20 - 7.4=7, 5.2/586=4, 6.7/258=2, 2200/7.2=1...(6) HG2 LYS 80 - QD1 LEU 79 poor 10 67 - 14 - 7.5=7, 4.6/2203=3, 7.6/258=2, 7.8/586=1 HG2 LYS 80 - QD1 LEU 279 poor 9 67 - 13 - 4.6/2203=3, 7.5/940=2, 7.6/258=2, 7.8/586=1...(6) HB3 ARG 52 - QD1 LEU 279 lone 6 100 - 6 - 1202/3.1=1 HB3 ARG 52 - QD1 LEU 79 lone 6 100 - 6 - 1202/3.1=1 HG2 LYS 77 - QD1 LEU 279 lone 5 88 - 6 - 4.9/2202=1, 8.3/586=1 HG2 LYS 77 - QD1 LEU 79 lone 5 88 - 6 - 578/4.7=1, 4.9/2202=1 QB ALA 39 - QD1 LEU 79 lone 4 86 - 5 - QB ALA 39 - QD1 LEU 279 lone 4 86 - 5 - QB ALA 55 - QD1 LEU 79 lone 1 95 - 1 - QB ALA 55 - QD1 LEU 279 lone 1 95 - 1 - QB ALA 92 - QD1 LEU 279 lone 1 86 - 1 - QB ALA 92 - QD1 LEU 79 lone 1 86 - 1 - Peak 1338 from c13no.peaks (1.60, 0.63, 23.11 ppm; 3.74 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LEU 79 + QD1 LEU 79 OK 100 100 - 100 - 3.1=100 HB3 LEU 79 + QD1 LEU 279 OK 91 100 - 91 - 530=17, 529/2.1=15, 1.8/1106=14, 1107/2.1=13...(33) HB2 LEU 82 - QD1 LEU 79 OK 16 98 - 17 - 1678/4.0=5, 1124/3.1=2, 8.3/2203=2, 534/8.8=2...(9) HB2 LEU 82 - QD1 LEU 279 OK 16 98 - 17 - 1678/4.1=5, 1124/3.1=2, 8.3/2203=2, ~2530=1...(9) HB2 ARG 52 - QD1 LEU 279 lone 9 100 - 9 - 1201/3.1=1 HB2 ARG 52 - QD1 LEU 79 lone 9 100 - 9 - 1201/3.1=1 HG LEU 50 - QD1 LEU 279 lone 4 80 - 5 - HG LEU 50 - QD1 LEU 79 lone 4 80 - 5 - HD2 LYS 76 - QD1 LEU 79 lone 3 70 - 4 - 6.3/2202=1, 6.1/2203=1 HD2 LYS 76 - QD1 LEU 279 lone 3 70 - 4 - 6.3/2202=1, 6.1/2203=1 HB2 PRO 46 - QD1 LEU 79 lone 2 73 - 3 - HB2 PRO 46 - QD1 LEU 279 lone 2 73 - 3 - HG2 LYS 67 - QD1 LEU 279 lone 1 57 - 1 - HG2 LYS 67 - QD1 LEU 79 lone 1 57 - 1 - Peak 1339 from c13no.peaks (0.95, 0.95, 25.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: * QD1 LEU 50 + QD1 LEU 50 OK 73 73 - 100 Peak 1340 from c13no.peaks (1.23, 0.95, 25.68 ppm; 3.41 A): 2 out of 6 assignments used, quality = 0.97: * HB2 LEU 50 + QD1 LEU 50 OK 88 88 - 100 - 3.1=100 HB2 LEU 50 + QD1 LEU 250 OK 79 88 - 89 - 2471=16, 2472/2.1=15, 1.8/1341=13, 1274/2.1=12...(37) HB3 LEU 45 - QD1 LEU 50 OK 15 65 - 22 - 2465/3.1=3, 1274/2.1=2, 1259/2.1=2, 3.0/1341=2...(10) HB3 LEU 45 - QD1 LEU 250 OK 15 65 - 22 - 2465/3.1=3, 1274/2.1=2, 1259/2.1=2, 3.0/1341=2...(10) QG2 THR 68 - QD1 LEU 250 OK 13 86 - 15 - 1259/2.1=2, 1274/2.1=2, 2.1/1343=2, 1258/3.1=1 QG2 THR 68 - QD1 LEU 50 OK 13 86 - 14 - 1259/2.1=2, 1274/2.1=2, 2.1/1343=2, 1258/3.1=1 Peak 1341 from c13no.peaks (1.29, 0.95, 25.68 ppm; 3.52 A): 4 out of 4 assignments used, quality = 0.90: HB3 LEU 50 + QD1 LEU 50 OK 68 68 - 100 - 3.1=100 HB3 LEU 50 + QD1 LEU 250 OK 60 68 - 89 - 1.8/1340=13, 2470/2.1=12, 2469=12, ~2472=10...(38) HG LEU 45 + QD1 LEU 250 OK 12 75 - 16 - 3.0/1340=2, 1260/2.1=1, ~833=1, 1272/2.1=1...(8) HG LEU 45 + QD1 LEU 50 OK 12 75 - 16 - 3.0/1340=2, 1260/2.1=1, ~833=1, 1272/2.1=1...(8) Peak 1342 from c13no.peaks (1.59, 0.95, 25.68 ppm; 3.28 A): 2 out of 10 assignments used, quality = 0.95: * HG LEU 50 + QD1 LEU 50 OK 84 84 - 100 - 2.1=100 HG LEU 50 + QD1 LEU 250 OK 66 84 - 78 - 798/2.1=15, 2.9/1341=9, 1272/3.1=9, 2.9/1340=9...(28) HB2 ARG 52 - QD1 LEU 250 OK 18 75 - 24 - 1269/2.1=2, 4.0/737=2, 2652/7.4=2, 2464/3.1=2...(12) HB2 ARG 52 - QD1 LEU 50 OK 11 75 - 14 - 4.0/737=2, 2464/3.1=1, 1269/2.1=1, 434/5.2=1 HB2 LEU 82 - QD1 LEU 250 lone 6 88 - 7 - 1.8/1368=1, 1269/2.1=1 HB2 LEU 82 - QD1 LEU 50 lone 6 88 - 7 - 1.8/1368=1, 1269/2.1=1 HB3 LEU 79 - QD1 LEU 250 lone 3 81 - 4 - HB3 LEU 79 - QD1 LEU 50 lone 3 81 - 4 - HG3 LYS 77 - QD1 LEU 250 lone 1 68 - 1 - HG3 LYS 77 - QD1 LEU 50 lone 1 68 - 1 - Peak 1343 from c13no.peaks (4.14, 0.95, 25.68 ppm; 3.81 A): 2 out of 20 assignments used, quality = 0.95: * HA LEU 50 + QD1 LEU 50 OK 81 82 - 98 - 3.9=96, 319/2.1=18, ~596=8, 3.0/599=7...(14) HA LEU 50 + QD1 LEU 250 OK 73 82 - 89 - 319/2.1=20, 3.0/1341=12, 3.0/1340=11, 1266=11...(34) HB THR 68 - QD1 LEU 250 OK 15 82 - 18 - 787/3.1=2, 2385/2.1=2, 2.1/1340=2, 797/2.1=2...(7) HB THR 68 - QD1 LEU 50 OK 14 82 - 17 - 787/3.1=2, 2385/2.1=2, 2.1/1340=2, 797/2.1=2...(7) HB THR 64 - QD1 LEU 250 OK 11 82 - 14 - 787/3.1=2, 2385/2.1=2, 2037/5.1=2, 797/2.1=1 HB THR 64 - QD1 LEU 50 OK 11 82 - 13 - 787/3.1=2, 2385/2.1=2, 2037/5.2=1, 797/2.1=1 HA ALA 55 - QD1 LEU 250 poor 10 86 - 11 - 319/2.1=2, 1266=1, 316/3.1=1, 317/3.1=1...(6) HA ALA 55 - QD1 LEU 50 poor 9 86 - 11 - 319/2.1=2, 1266=1, 316/3.1=1, 317/3.1=1...(6) HA LEU 54 - QD1 LEU 250 lone 6 83 - 8 - HA LEU 54 - QD1 LEU 50 lone 6 83 - 7 - HA GLU 91 - QD1 LEU 250 lone 4 88 - 5 - 3.0/943=2 HA GLU 91 - QD1 LEU 50 lone 4 88 - 5 - 3.0/943=2 HA GLN 81 - QD1 LEU 250 lone 4 88 - 4 - HA GLN 81 - QD1 LEU 50 lone 3 88 - 4 - HA LYS 80 - QD1 LEU 250 lone 2 77 - 3 - HA LYS 80 - QD1 LEU 50 lone 2 77 - 3 - HA ARG 78 - QD1 LEU 250 lone 2 70 - 2 - HA ARG 78 - QD1 LEU 50 lone 2 70 - 2 - HA GLU 93 - QD1 LEU 250 lone 1 57 - 1 - HA GLU 93 - QD1 LEU 50 lone 1 57 - 1 - Peak 1346 from c13no.peaks (4.14, 1.86, 41.90 ppm; 3.61 A): 4 out of 40 assignments used, quality = 1.00: * HA LEU 54 + HB3 LEU 54 OK 95 95 - 100 - 3.0=100 HA LEU 54 + HB3 LEU 254 OK 80 95 - 84 - 3.0/1109=12, 1349=10, 1354/3.1=9, 3.9/522=9...(35) HA ALA 55 + HB3 LEU 254 OK 57 97 - 59 - 3.0/1638=8, ~1716=6, 1347/1.8=6, ~1722=5...(23) HA ALA 55 + HB3 LEU 54 OK 57 97 - 59 - 6.1=21, 3.0/1638=9, ~1722=6, 1347/1.8=5...(15) HA LEU 54 - HB3 LEU 266 OK 22 86 - 26 - 3.0/1112=3, 1349=3, 5.3/1719=2, 3.9/2515=2...(12) HA LEU 54 - HB3 LEU 66 OK 22 86 - 26 - 3.0/1112=3, 1349=3, 5.3/1719=2, 3.9/2515=2...(12) HB THR 68 - HB3 LEU 266 OK 16 85 - 19 - 3.0/1886=3, 3.9/848=2, 4.6/492=2, 8.3/1122=1...(8) HB THR 64 - HB3 LEU 54 OK 16 94 - 17 - ~1881=5, 3.0/1880=3, 1347/1.8=1, 2040/7.4=1 HB THR 64 - HB3 LEU 266 OK 16 85 - 18 - 3.0/1880=3, 6.0/1965=3, 2037/7.4=2, 7.7/712=1...(7) HB THR 64 - HB3 LEU 254 OK 15 94 - 16 - ~1881=4, 3.0/1880=3, 1347/1.8=1 HB THR 64 - HB3 LEU 66 OK 13 85 - 16 - 3.0/1880=3, 6.0/1965=3, 2037/7.3=2, 7.7/712=2...(6) HA GLN 81 - HB3 LEU 254 OK 13 99 - 13 - 1349=1, 1354/3.1=1, 1355/3.1=1, ~516=1...(6) HA LEU 50 - HB3 LEU 66 OK 13 87 - 15 - 5.9/2705=3, ~2648=2, 1266/3.0=2, ~599=1 HA GLN 81 - HB3 LEU 54 OK 13 99 - 13 - 1354/3.1=1, 1349=1, ~516=1, 240/3.1=1...(6) HA LEU 50 - HB3 LEU 266 OK 13 87 - 15 - 5.9/2705=3, ~2648=2, 1266/3.0=2, ~599=1 HA LYS 80 - HB3 LEU 54 OK 12 88 - 14 - 3.0/552=3, 3.9/870=2, 3.9/870=2, ~549=1 HA LYS 80 - HB3 LEU 254 OK 12 88 - 13 - 3.0/552=2, 3.9/870=2, 3.9/870=2, ~549=1 HB THR 68 - HB3 LEU 66 OK 12 85 - 14 - 3.0/1886=3, 849/7.4=2, 4.6/492=2 HA ALA 55 - HB3 LEU 66 poor 10 89 - 11 - 3.0/1638=2, 6.3/2515=1 HA ALA 55 - HB3 LEU 266 poor 10 89 - 11 - 3.0/1638=2, 6.3/2515=1 HA ARG 78 - HB3 LEU 54 poor 9 80 - 11 - 3.0/774=4 HA ARG 78 - HB3 LEU 254 poor 9 80 - 11 - 3.0/774=3 HA LYS 80 - HB3 LEU 66 lone 8 79 - 10 - ~2649=2, ~1653=1, ~1910=1, ~548=1 HA LYS 80 - HB3 LEU 266 lone 7 79 - 9 - ~2649=2, ~1653=1, ~1910=1, ~548=1 HA LEU 50 - HB3 LEU 254 lone 6 96 - 6 - HA LEU 50 - HB3 LEU 54 lone 6 96 - 6 - 2135/4.3=1 HB THR 68 - HB3 LEU 54 lone 5 94 - 5 - HB THR 68 - HB3 LEU 254 lone 5 94 - 5 - HA GLN 81 - HB3 LEU 66 lone 4 92 - 4 - HA GLN 81 - HB3 LEU 266 lone 3 92 - 4 - HA ARG 78 - HB3 LEU 66 lone 3 71 - 5 - 3.0/774=1 HA ARG 78 - HB3 LEU 266 lone 3 71 - 5 - 3.0/774=1 HA GLU 91 - HB3 LEU 254 lone 2 99 - 2 - HA GLU 91 - HB3 LEU 54 lone 2 99 - 2 - HA GLU 93 - HB3 LEU 254 lone 2 71 - 3 - HA GLU 93 - HB3 LEU 54 lone 2 71 - 3 - HA GLU 91 - HB3 LEU 66 lone 1 92 - 2 - HA GLU 91 - HB3 LEU 266 lone 1 92 - 2 - HA GLU 93 - HB3 LEU 266 lone 1 62 - 2 - HA GLU 93 - HB3 LEU 66 lone 1 62 - 2 - Peak 1347 from c13no.peaks (4.14, 1.67, 41.96 ppm; 3.48 A): 4 out of 20 assignments used, quality = 0.99: HA LEU 54 + HB2 LEU 54 OK 89 89 - 100 - 3.0=100 HA LEU 54 + HB2 LEU 254 OK 74 89 - 83 - 3.0/1109=11, 3.9/907=10, 3.9/1352=9, 3.0/1641=8...(35) HA ALA 55 + HB2 LEU 254 OK 53 92 - 58 - 3.0/1716=8, 2.1/1722=7, 2135/4.6=5, ~1638=5...(23) HA ALA 55 + HB2 LEU 54 OK 51 92 - 56 - 6.1=18, 2.1/1722=8, ~1638=6, ~1569=5...(16) HB THR 64 - HB2 LEU 54 OK 13 88 - 14 - 3.0/1881=6, ~1880=2 HB THR 64 - HB2 LEU 254 OK 12 88 - 14 - 3.0/1881=6, ~1880=2 HA GLN 81 - HB2 LEU 254 poor 10 95 - 10 - 1354/3.1=1, 240/3.1=1, ~516=1, 1349/1.8=1 HA GLN 81 - HB2 LEU 54 lone 9 95 - 10 - 1354/3.1=1, 1355/3.1=1, ~516=1, 1349/1.8=1 HA LYS 80 - HB2 LEU 54 lone 7 82 - 9 - ~552=2, 3.0/549=2 HA LYS 80 - HB2 LEU 254 lone 7 82 - 9 - ~552=2, 3.0/549=2 HA ARG 78 - HB2 LEU 54 lone 6 74 - 8 - ~774=2 HA ARG 78 - HB2 LEU 254 lone 6 74 - 8 - ~774=2 HA LEU 50 - HB2 LEU 254 lone 5 90 - 5 - HA LEU 50 - HB2 LEU 54 lone 4 90 - 5 - HB THR 68 - HB2 LEU 254 lone 3 88 - 3 - HB THR 68 - HB2 LEU 54 lone 2 88 - 3 - HA GLU 91 - HB2 LEU 254 lone 2 95 - 2 - HA GLU 91 - HB2 LEU 54 lone 2 95 - 2 - HA GLU 93 - HB2 LEU 254 lone 1 65 - 2 - HA GLU 93 - HB2 LEU 54 lone 1 65 - 2 - Peak 1348 from c13no.peaks (4.15, 4.15, 57.98 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA GLN 81 + HA GLN 81 OK 99 99 - 100 HA GLU 91 + HA GLU 91 OK 94 94 - 100 HA LEU 54 + HA LEU 54 OK 70 70 - 100 HA GLU 93 + HA GLU 93 OK 52 52 - 100 Peak 1349 from c13no.peaks (1.86, 4.15, 57.98 ppm; 3.14 A): 2 out of 72 assignments used, quality = 0.94: * HB3 LEU 54 + HA LEU 54 OK 84 84 - 100 - 3.0=100 HB3 LEU 54 + HA LEU 254 OK 61 84 - 73 - 1109/2.9=9, 3.1/1354=7, 522/4.0=6, 3.1/1355=6...(33) HB3 ARG 94 - HA GLU 93 OK 21 66 - 32 - 170/3.6=13, 6.5=11, 57/6.9=3, 684/6.8=3...(8) HB3 LEU 66 - HA LEU 254 OK 17 87 - 19 - 1112/2.9=2, 1719/5.4=2, 2515/4.0=2, 393/3.0=2...(9) HB3 LEU 66 - HA LEU 54 OK 16 87 - 19 - 1112/3.0=2, 1719/5.3=2, 2515/3.9=2, 522/3.9=2...(8) HB3 LEU 54 - HA GLN 281 lone 9 97 - 9 - 3.1/1354=1, 3.1/240=1 HB3 LEU 54 - HA GLN 81 lone 8 97 - 9 - 3.1/1355=1, 3.1/1354=1 HB3 ARG 94 - HA GLU 91 lone 6 98 - 6 - 3.9/174=4 HB3 ARG 94 - HA GLN 81 lone 4 99 - 4 - 3.9/174=1 HB3 ARG 94 - HA GLN 281 lone 4 99 - 4 - 3.9/174=1 HB2 ARG 78 - HA LEU 254 lone 4 55 - 6 - HB2 ARG 78 - HA LEU 54 lone 3 55 - 6 - HB3 ARG 94 - HA GLU 291 lone 3 98 - 3 - 3.9/174=2 HB2 ARG 78 - HA GLN 81 lone 3 69 - 4 - HB2 ARG 78 - HA GLN 281 lone 3 69 - 4 - HB3 ARG 71 - HA LEU 254 lone 3 87 - 3 - HB3 ARG 71 - HA LEU 54 lone 3 87 - 3 - HB3 ARG 94 - HA GLU 293 lone 3 66 - 4 - 170/3.6=2 HB3 LEU 66 - HA GLN 81 lone 2 99 - 2 - HB3 ARG 94 - HA LEU 254 lone 2 87 - 3 - HB3 LEU 66 - HA GLN 281 lone 2 99 - 2 - HB3 ARG 94 - HA LEU 54 lone 2 87 - 3 - HB2 ARG 78 - HA GLU 291 lone 2 67 - 3 - HB2 ARG 78 - HA GLU 91 lone 2 67 - 3 - HG3 ARG 71 - HA LEU 254 lone 2 64 - 3 - HG3 ARG 71 - HA LEU 54 lone 2 64 - 3 - HB VAL 102 - HA LEU 254 lone 2 57 - 3 - HB VAL 102 - HA LEU 54 lone 2 57 - 3 - HB3 LEU 54 - HA GLU 291 lone 2 96 - 2 - HB3 LEU 54 - HA GLU 91 lone 2 96 - 2 - HB3 LYS 67 - HA GLN 281 lone 1 58 - 2 - HB3 ARG 71 - HA GLN 81 lone 1 99 - 1 - HB3 LYS 67 - HA GLN 81 lone 1 58 - 2 - HG3 ARG 71 - HA GLN 81 lone 1 79 - 2 - HB3 ARG 71 - HA GLN 281 lone 1 99 - 1 - HG3 ARG 71 - HA GLN 281 lone 1 79 - 2 - HB3 LEU 54 - HA GLU 293 lone 1 63 - 2 - HB3 LEU 54 - HA GLU 93 lone 1 63 - 2 - HB3 LYS 67 - HA LEU 254 lone 1 46 - 3 - HB3 LYS 67 - HA LEU 54 lone 1 46 - 3 - HB3 LEU 66 - HA GLU 291 lone 1 98 - 1 - HB3 HIS 75 - HA LEU 254 lone 1 60 - 2 - HB3 LEU 66 - HA GLU 91 lone 1 98 - 1 - HB3 HIS 75 - HA LEU 54 lone 1 60 - 2 - HG3 ARG 71 - HA GLU 291 lone 1 76 - 1 - HB3 LEU 66 - HA GLU 293 lone 1 66 - 1 - HG3 ARG 71 - HA GLU 91 lone 1 76 - 1 - HB3 LEU 66 - HA GLU 93 lone 1 66 - 1 - HB VAL 102 - HA GLN 281 lone 1 71 - 1 - HB VAL 102 - HA GLN 81 lone 1 71 - 1 - HB3 ARG 71 - HA GLU 291 lone 1 98 - 1 - HB3 ARG 71 - HA GLU 91 lone 1 98 - 1 - HB3 ARG 71 - HA GLU 293 lone 0 66 - 1 - HB3 ARG 71 - HA GLU 93 lone 0 66 - 1 - HB3 HIS 75 - HA GLN 281 lone 0 74 - 1 - HB3 HIS 75 - HA GLN 81 lone 0 74 - 1 - HB VAL 102 - HA GLU 91 lone 0 69 - 1 - HB VAL 102 - HA GLU 291 lone 0 69 - 1 - HG3 ARG 71 - HA GLU 293 lone 0 46 - 1 - HG3 ARG 71 - HA GLU 93 lone 0 46 - 1 - HB3 HIS 75 - HA GLU 91 lone 0 72 - 0 - HB3 HIS 75 - HA GLU 291 lone 0 72 - 0 - HB3 LYS 67 - HA GLU 291 lone 0 56 - 1 - HB3 LYS 67 - HA GLU 91 lone 0 56 - 1 - HB2 ARG 78 - HA GLU 93 lone 0 39 - 1 - HB2 ARG 78 - HA GLU 293 lone 0 39 - 1 - HB3 LYS 67 - HA GLU 293 lone 0 32 - 1 - HB3 LYS 67 - HA GLU 93 lone 0 32 - 1 - HB3 HIS 75 - HA GLU 293 lone 0 43 - 0 - HB3 HIS 75 - HA GLU 93 lone 0 43 - 0 - HB VAL 102 - HA GLU 293 lone 0 41 - 0 - HB VAL 102 - HA GLU 93 lone 0 41 - 0 - Peak 1352 from c13no.peaks (1.66, 0.98, 25.23 ppm; 3.42 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 54 + QD1 LEU 54 OK 99 99 - 100 - 3.1=100 HB2 LEU 54 + QD1 LEU 254 OK 90 99 - 91 - 526=21, 907/2.1=17, 525/2.1=14, 1.8/522=14...(39) HG2 ARG 71 - QD1 LEU 254 lone 2 64 - 3 - HG2 ARG 71 - QD1 LEU 54 lone 2 64 - 3 - HG3 LYS 76 - QD1 LEU 54 lone 1 88 - 1 - HG3 LYS 76 - QD1 LEU 254 lone 1 88 - 1 - HG3 LYS 73 - QD1 LEU 254 lone 1 99 - 1 - HG3 LYS 73 - QD1 LEU 54 lone 1 99 - 1 - HD3 LYS 76 - QD1 LEU 54 lone 0 67 - 1 - HD3 LYS 76 - QD1 LEU 254 lone 0 67 - 1 - Peak 1353 from c13no.peaks (1.86, 0.98, 25.23 ppm; 3.59 A): 2 out of 18 assignments used, quality = 1.00: * HB3 LEU 54 + QD1 LEU 54 OK 98 98 - 100 - 3.1=100 HB3 LEU 54 + QD1 LEU 254 OK 91 98 - 93 - 522=18, 1.8/1352=18, 2.9/756=14, 3.1/908=13...(38) HB3 LEU 66 - QD1 LEU 54 OK 26 100 - 27 - 522=4, 2515/2.1=3, 1112/3.1=3, 1110/2.1=3...(10) HB3 LEU 66 - QD1 LEU 254 OK 26 100 - 26 - 522=4, 2515/2.1=4, 1112/3.1=3, 1110/2.1=3...(11) HB3 ARG 71 - QD1 LEU 254 lone 4 100 - 4 - HB3 ARG 71 - QD1 LEU 54 lone 4 100 - 4 - HB2 ARG 78 - QD1 LEU 54 lone 4 67 - 6 - HB2 ARG 78 - QD1 LEU 254 lone 4 67 - 6 - ~1734=1 HG3 ARG 71 - QD1 LEU 254 lone 4 82 - 4 - HG3 ARG 71 - QD1 LEU 54 lone 3 82 - 4 - HB3 ARG 94 - QD1 LEU 254 lone 3 100 - 3 - HB3 ARG 94 - QD1 LEU 54 lone 3 100 - 3 - HB VAL 102 - QD1 LEU 254 lone 3 70 - 4 - HB VAL 102 - QD1 LEU 54 lone 3 70 - 3 - HB3 HIS 75 - QD1 LEU 54 lone 1 72 - 2 - HB3 HIS 75 - QD1 LEU 254 lone 1 72 - 2 - HB3 LYS 67 - QD1 LEU 54 lone 1 56 - 2 - HB3 LYS 67 - QD1 LEU 254 lone 1 56 - 2 - Peak 1354 from c13no.peaks (0.98, 4.15, 57.98 ppm; 3.70 A): 4 out of 16 assignments used, quality = 0.95: * QD1 LEU 54 + HA LEU 54 OK 78 86 - 90 - 3.9=83, 2.1/240=10, ~907=9, 2.1/755=7...(13) QD1 LEU 54 + HA LEU 254 OK 71 86 - 82 - 1352/2.9=14, 522/2.9=12, 2.1/240=11, 908/4.0=10...(27) QD1 LEU 54 + HA GLN 281 OK 11 99 - 11 - 2.1/240=2, ~516=2, 2.1/755=1, 848=1 QD1 LEU 54 + HA GLN 81 OK 11 99 - 11 - ~516=2, 2.1/240=2, 2.1/755=1, 848=1 HB2 ARG 58 - HA GLN 281 lone 7 76 - 9 - 4.0/658=3, 4.4/2425=2, 7.0/471=1, 6.0/2654=1 HB2 ARG 58 - HA GLN 81 lone 6 76 - 8 - 4.0/658=2, 4.4/2425=2, 7.0/471=1 HB2 ARG 58 - HA LEU 254 lone 3 62 - 5 - 4.4/2425=1 HB2 ARG 58 - HA LEU 54 lone 3 62 - 5 - HB2 ARG 58 - HA GLU 293 lone 3 44 - 6 - 4.0/658=2 HB2 ARG 58 - HA GLU 93 lone 3 44 - 6 - 4.0/658=2 QD1 LEU 54 - HA GLU 291 lone 2 98 - 2 - QD1 LEU 54 - HA GLU 91 lone 2 98 - 2 - HB2 ARG 58 - HA GLU 291 lone 2 74 - 2 - HB2 ARG 58 - HA GLU 91 lone 2 74 - 2 - QD1 LEU 54 - HA GLU 293 lone 2 65 - 2 - QD1 LEU 54 - HA GLU 93 lone 1 65 - 2 - Peak 1355 from c13no.peaks (0.88, 4.15, 57.98 ppm; 3.16 A): 6 out of 40 assignments used, quality = 0.93: QD2 LEU 54 + HA LEU 254 OK 64 86 - 74 - 907/2.9=12, 2517=11, 2.1/1354=9, 908/4.0=8...(27) * QD2 LEU 54 + HA LEU 54 OK 61 86 - 71 - 3.9=51, 907/3.0=14, 2.1/1354=10, 803/3.6=5...(10) QD2 LEU 82 + HA GLN 81 OK 24 80 - 29 - 6.4=12, 535/3.6=7, 1361/5.4=4, ~516=4...(7) QD2 LEU 82 + HA GLN 281 OK 16 80 - 20 - 535/3.6=5, 2528=4, ~516=2, 1361/5.4=2...(6) QD2 LEU 54 + HA GLN 281 OK 10 99 - 10 - 2517=2, 2.1/1354=1, ~516=1, 2.1/755=1 QD2 LEU 54 + HA GLN 81 OK 10 99 - 10 - 2517=2, 2.1/1354=1, ~516=1, 2.1/755=1 QD2 LEU 82 - HA LEU 254 lone 5 65 - 8 - 2528=1 QD2 LEU 82 - HA LEU 54 lone 5 65 - 8 - 2528=1 QG2 VAL 102 - HA LEU 254 lone 4 87 - 4 - QG1 VAL 102 - HA LEU 254 lone 4 85 - 4 - QG2 VAL 102 - HA LEU 54 lone 4 87 - 4 - QG1 VAL 102 - HA LEU 54 lone 4 85 - 4 - QD2 LEU 54 - HA GLU 291 lone 2 98 - 2 - QD2 LEU 54 - HA GLU 91 lone 2 98 - 2 - QG1 VAL 102 - HA GLN 81 lone 2 98 - 2 - QG1 VAL 102 - HA GLN 281 lone 2 98 - 2 - HB2 LEU 45 - HA GLN 281 lone 2 99 - 2 - HB2 LEU 45 - HA GLN 81 lone 2 99 - 2 - HB2 LEU 45 - HA LEU 254 lone 2 86 - 2 - HB2 LEU 45 - HA LEU 54 lone 2 86 - 2 - QD2 LEU 82 - HA GLU 291 lone 2 78 - 2 - QD2 LEU 82 - HA GLU 91 lone 2 78 - 2 - QG2 VAL 102 - HA GLN 281 lone 1 99 - 1 - QG2 VAL 102 - HA GLN 81 lone 1 99 - 1 - QD2 LEU 54 - HA GLU 293 lone 1 65 - 1 - QD2 LEU 54 - HA GLU 93 lone 1 65 - 1 - QD2 LEU 82 - HA GLU 293 lone 1 47 - 2 - QD2 LEU 82 - HA GLU 93 lone 1 47 - 2 - QG1 VAL 102 - HA GLU 91 lone 1 97 - 1 - QG1 VAL 102 - HA GLU 291 lone 1 97 - 1 - QG2 VAL 102 - HA GLU 91 lone 1 98 - 1 - QG2 VAL 102 - HA GLU 291 lone 1 98 - 1 - HB2 LEU 45 - HA GLU 291 lone 1 98 - 1 - HB2 LEU 45 - HA GLU 91 lone 1 98 - 1 - HB2 LEU 45 - HA GLU 293 lone 0 65 - 0 - HB2 LEU 45 - HA GLU 93 lone 0 65 - 0 - QG1 VAL 102 - HA GLU 93 lone 0 64 - 0 - QG1 VAL 102 - HA GLU 293 lone 0 64 - 0 - QG2 VAL 102 - HA GLU 93 lone 0 66 - 0 - QG2 VAL 102 - HA GLU 293 lone 0 66 - 0 - Peak 1356 from c13no.peaks (1.75, 0.98, 25.23 ppm; 3.67 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 54 + QD1 LEU 54 OK 99 99 - 100 - 2.1=100 HG LEU 54 + QD1 LEU 254 OK 92 99 - 93 - 756=23, 2.1/908=17, 2516/2.1=16, 2.9/1352=14...(30) HG LEU 82 - QD1 LEU 54 OK 12 99 - 12 - 2516/2.1=2, ~2529=2, 525/3.1=1, 1110/3.1=1 HG LEU 82 - QD1 LEU 254 OK 12 99 - 12 - 2516/2.1=2, ~2529=2, 525/3.1=1, 1110/3.1=1 HD3 LYS 77 - QD1 LEU 54 lone 1 59 - 2 - HD3 LYS 77 - QD1 LEU 254 lone 1 59 - 2 - HD3 LYS 73 - QD1 LEU 254 lone 0 62 - 1 - HD3 LYS 73 - QD1 LEU 54 lone 0 62 - 1 - Peak 1357 from c13no.peaks (1.74, 1.74, 27.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 54 + HG LEU 54 OK 100 100 - 100 Peak 1359 from c13no.peaks (0.87, 1.74, 27.87 ppm; 3.43 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 54 + HG LEU 54 OK 99 99 - 100 - 2.1=100 QD2 LEU 54 + HG LEU 254 OK 89 99 - 90 - 2516=20, 908/2.1=17, 2.1/756=15, 907/3.0=14...(31) QD2 LEU 82 - HG LEU 254 OK 12 74 - 16 - 2529=2, 4.1/1682=1, 4.3/532=1, ~2516=1 QD2 LEU 82 - HG LEU 54 OK 12 74 - 16 - 2529=2, 4.1/1682=1, 4.3/532=1, ~2516=1 QG2 VAL 102 - HG LEU 254 lone 5 100 - 5 - QG1 VAL 102 - HG LEU 254 lone 5 97 - 5 - QG2 VAL 102 - HG LEU 54 lone 5 100 - 5 - QG1 VAL 102 - HG LEU 54 lone 5 97 - 5 - HB2 LEU 45 - HG LEU 254 lone 3 100 - 3 - HB2 LEU 45 - HG LEU 54 lone 2 100 - 2 - Peak 1360 from c13no.peaks (4.32, 4.32, 56.11 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1361 from c13no.peaks (0.87, 4.32, 56.11 ppm; 3.30 A): 0 out of 10 assignments used, low quality = 0.20: ! QD2 LEU 82 - HA LEU 82 OK 20 26 - 76 - 4.1=53, 2.1/1682=18, 1683/3.0=14, 535/3.0=7...(10) QD2 LEU 82 - HA LEU 282 poor 10 26 - 38 - 2.1/1682=9, 1683/3.0=5, 3.1/1681=5, 535/3.0=5...(12) QD2 LEU 54 - HA LEU 282 lone 3 42 - 8 - 2.1/1682=2, 1683/3.0=1, 2516/3.7=1 QD2 LEU 54 - HA LEU 82 lone 3 42 - 8 - 2.1/1682=2, 1683/3.0=1, 2516/3.7=1 QG1 VAL 102 - HA LEU 82 lone 2 41 - 5 - QG1 VAL 102 - HA LEU 282 lone 2 41 - 5 - QG2 VAL 102 - HA LEU 282 lone 2 46 - 4 - QG2 VAL 102 - HA LEU 82 lone 2 46 - 4 - HB2 LEU 45 - HA LEU 82 lone 1 46 - 1 - HB2 LEU 45 - HA LEU 282 lone 1 46 - 1 - Peak 1362 from c13no.peaks (1.78, 1.62, 42.90 ppm; 3.36 A): 3 out of 6 assignments used, quality = 0.54: * HB3 LEU 82 + HB2 LEU 82 OK 33 33 - 100 - 1.8=100 HG LEU 82 + HB2 LEU 82 OK 21 21 - 100 - 3.0=100 HB3 LEU 82 + HB2 LEU 282 OK 13 33 - 40 - 3.1/1683=7, 2344/3.0=6, 3.0/1681=5, 3.9/1684=5...(13) HG LEU 82 - HB2 LEU 282 poor 8 21 - 38 - 2.1/1683=9, 532/4.0=5, 3.7/1681=4, 5.0/1684=4...(14) HD3 LYS 73 - HB2 LEU 282 lone 0 38 - 1 - HD3 LYS 73 - HB2 LEU 82 lone 0 38 - 1 - Peak 1363 from c13no.peaks (1.62, 1.62, 42.90 ppm; diagonal): 0 out of 1 assignment used, low quality = 0.22: ! HB2 LEU 82 - HB2 LEU 82 OK 22 22 - 100 Peak 1366 from c13no.peaks (4.33, 0.96, 25.03 ppm; 4.79 A): 0 out of 6 assignments used, low quality = 0.00: HA ASN 65 - QD1 LEU 254 poor 9 45 - 21 - 906/2.1=13, 906/908=2, 5.8/522=2, 2.9/425=1 HA ASN 65 - QD1 LEU 54 poor 9 45 - 20 - 906/2.1=12, 906/908=3, 5.8/522=2, 2.9/425=1 HA ALA 96 - QD1 LEU 254 poor 8 49 - 16 - 906/2.1=8, ~130=2, ~1642=1, 906/908=1 HA ALA 96 - QD1 LEU 54 poor 7 49 - 15 - 906/2.1=7, ~130=2, 906/908=2, ~1642=1 HA ALA 39 - QD1 LEU 254 lone 4 45 - 9 - 906/2.1=5, ~1722=1 HA ALA 39 - QD1 LEU 54 lone 4 45 - 8 - 906/2.1=4, ~1722=1 Peak 1368 from c13no.peaks (1.78, 0.91, 25.68 ppm; 3.75 A): 0 out of 6 assignments used, low quality = 0.00: HB3 LEU 82 - QD1 LEU 250 lone 6 77 - 7 - 3.9/1686=2, 4.6/669=1 HB3 LEU 82 - QD1 LEU 50 lone 5 77 - 7 - 3.9/1686=2, 4.6/669=1 HG LEU 82 - QD1 LEU 250 lone 3 53 - 5 - 5.0/1686=1, 5.4/669=1 HG LEU 82 - QD1 LEU 50 lone 3 53 - 5 - 5.0/1686=1, 5.4/669=1 HD3 LYS 73 - QD1 LEU 250 lone 1 84 - 1 - HD3 LYS 73 - QD1 LEU 50 lone 1 84 - 1 - Peak 1374 from c13no.peaks (1.70, 1.69, 27.30 ppm; diagonal): 0 out of 1 assignment used, low quality = 0.30: ! HG3 ARG 94 - HG3 ARG 94 OK 30 30 - 100 Peak 1378 from c13no.peaks (4.99, 4.99, 58.47 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: * HA CYS 53 + HA CYS 53 OK 86 86 - 100 Peak 1379 from c13no.peaks (5.04, 1.13, 26.33 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 52 + HG3 ARG 52 OK 94 94 - 100 - 4.2=100 HA ARG 52 + HG3 ARG 252 OK 93 94 - 98 - 3.0/1205=20, 3.0/1198=20, 1383/1.8=19, 1200/3.0=19...(35) Peak 1380 from c13no.peaks (1.13, 1.13, 26.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HG3 ARG 52 + HG3 ARG 52 OK 89 89 - 100 Peak 1381 from c13no.peaks (1.27, 1.13, 26.33 ppm; 3.16 A): 2 out of 4 assignments used, quality = 0.99: * HG2 ARG 52 + HG3 ARG 52 OK 94 94 - 100 - 1.8=100 HG2 ARG 52 + HG3 ARG 252 OK 82 94 - 88 - 2.9/1205=10, 1204/3.0=10, 1197/3.0=10, 3.0/448=10...(40) HB3 LEU 45 - HG3 ARG 252 lone 6 65 - 10 - ~2132=2, ~2127=2, 2130/3.0=1, 447/3.0=1 HB3 LEU 45 - HG3 ARG 52 lone 6 65 - 9 - ~2132=2, ~2127=2, 2130/3.0=1, 447/3.0=1 Peak 1382 from c13no.peaks (1.27, 1.27, 26.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HG2 ARG 52 + HG2 ARG 52 OK 98 98 - 100 Peak 1383 from c13no.peaks (5.04, 1.27, 26.33 ppm; 4.83 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 52 + HG2 ARG 52 OK 98 98 - 100 - 4.2=100 HA ARG 52 + HG2 ARG 252 OK 97 98 - 98 - 1379/1.8=20, 3.0/1204=20, 3.0/1197=20, 1200/3.0=19...(37) Peak 1384 from c13no.peaks (4.88, 4.88, 54.53 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: * HA HIS 51 + HA HIS 51 OK 68 68 - 100 Peak 1386 from c13no.peaks (4.88, 2.69, 29.89 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.91: * HA HIS 51 + HB3 HIS 51 OK 77 77 - 100 - 3.0=100 HA HIS 51 + HB3 HIS 251 OK 60 77 - 79 - 3.0/1479=16, 1482/1.8=15, 3.0/432=14, 3.6/744=11...(16) HA ASP 42 - HB3 HIS 251 lone 8 83 - 10 - 1482/1.8=2, 435/3.8=2, 6.5/840=1, ~502=1 HA ASP 42 - HB3 HIS 51 lone 8 83 - 9 - 1482/1.8=2, 435/4.0=2, 6.5/840=1, ~502=1 HA ASP 36 - HB3 HIS 251 lone 3 81 - 4 - HA ASP 36 - HB3 HIS 51 lone 3 81 - 4 - Peak 1388 from c13no.peaks (2.69, 2.69, 29.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.82: * HB3 HIS 51 + HB3 HIS 51 OK 82 82 - 100 Peak 1389 from c13no.peaks (2.66, 2.66, 30.86 ppm; diagonal): 0 out of 1 assignment used, low quality = 0.43: ! HB2 CYS 56 - HB2 CYS 56 OK 43 43 - 100 Peak 1390 from c13no.peaks (3.25, 3.25, 30.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: * HB3 CYS 56 + HB3 CYS 56 OK 81 81 - 100 Peak 1391 from c13no.peaks (4.54, 4.53, 54.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HA ARG 58 + HA ARG 58 OK 78 78 - 100 Peak 1392 from c13no.peaks (0.95, 4.53, 54.17 ppm; 5.50 A): 2 out of 12 assignments used, quality = 0.98: * HB2 ARG 58 + HA ARG 58 OK 88 88 - 100 - 3.0=100 HB2 ARG 58 + HA ARG 258 OK 81 88 - 91 - 1520/4.0=18, 1100/3.0=13, ~1519=13, ~657=13...(27) HG LEU 66 - HA ARG 58 OK 22 65 - 34 - 2648/3.0=5, ~1649=4, ~1650=3, 2640/8.9=3...(13) HG LEU 66 - HA ARG 258 OK 21 65 - 33 - 2648/3.0=5, ~1649=4, 2640/8.6=3, ~1650=3...(13) QD1 ILE 61 - HA ARG 258 OK 21 73 - 28 - 1100/3.0=4, 816/3.6=4, 654/3.0=3, ~1156=2...(13) QD1 ILE 61 - HA ARG 58 OK 20 73 - 28 - 1100/3.0=4, 816/3.6=4, 654/3.0=2, ~1156=2...(14) QD1 LEU 50 - HA ARG 58 lone 6 62 - 10 - 301/8.1=2, 816/3.6=1 QD1 LEU 50 - HA ARG 258 lone 6 62 - 10 - 301/7.9=2, 816/3.6=1 QD1 LEU 54 - HA ARG 258 lone 5 60 - 9 - 654/3.0=2, ~1643=2 QG2 VAL 84 - HA ARG 58 lone 5 90 - 6 - QG2 VAL 84 - HA ARG 258 lone 5 90 - 5 - 93/8.0=1 QD1 LEU 54 - HA ARG 58 lone 5 60 - 8 - 654/3.0=2, ~1643=1 Peak 1393 from c13no.peaks (4.54, 0.97, 36.36 ppm; 4.28 A): 8 out of 8 assignments used, quality = 0.94: * HA ARG 58 + HB2 ARG 58 OK 61 61 - 100 - 3.0=100 HA ARG 58 + HB2 ARG 258 OK 48 61 - 80 - 3.8/1520=13, 3.0/1100=9, 1394/1.8=9, 3.0/1527=9...(27) HA LEU 45 + HB2 ARG 258 OK 28 76 - 38 - 655/3.6=8, 1394/1.8=6, 811/4.3=5, 2363/2.9=4...(12) HA LEU 45 + HB2 ARG 58 OK 26 76 - 34 - 655/4.0=6, 1394/1.8=5, 811/4.4=4, 2363/3.0=4...(11) HA MET 98 + HB2 ARG 258 OK 14 74 - 19 - 655/3.6=4, 1394/1.8=3, 2363/2.9=2, 3.9/1522=2...(8) HA TYR 101 + HB2 ARG 258 OK 13 68 - 19 - 3.0/919=6, 655/3.6=3, 1394/1.8=2, 2363/2.9=2...(7) HA MET 98 + HB2 ARG 58 OK 12 74 - 16 - 655/4.0=3, 1394/1.8=2, 2363/3.0=2, 3.9/1522=2...(8) HA TYR 101 + HB2 ARG 58 OK 11 68 - 17 - 3.0/919=5, 655/4.0=2, 1394/1.8=2, 2363/3.0=2...(7) Peak 1394 from c13no.peaks (4.54, 1.34, 36.36 ppm; 4.01 A): 7 out of 8 assignments used, quality = 0.89: * HA ARG 58 + HB3 ARG 58 OK 55 55 - 100 - 3.0=100 HA ARG 58 + HB3 ARG 258 OK 41 55 - 74 - 3.8/1519=12, 3.0/1100=9, 3.0/1524=8, 1393/1.8=8...(25) HA LEU 45 + HB3 ARG 258 OK 26 72 - 37 - 655/3.6=7, 1393/1.8=4, 811/4.3=4, 2363/2.9=4...(11) HA LEU 45 + HB3 ARG 58 OK 24 72 - 33 - 655/4.0=5, 1393/1.8=4, 811/4.4=4, 2363/3.0=3...(11) HA MET 98 + HB3 ARG 258 OK 12 71 - 16 - 655/3.6=3, 1393/1.8=2, 2363/2.9=2, 3.9/1521=2...(8) HA TYR 101 + HB3 ARG 258 OK 10 65 - 16 - ~919=3, 655/3.6=3, 1393/1.8=2, 2363/2.9=2...(7) HA MET 98 + HB3 ARG 58 OK 10 71 - 14 - 655/4.0=3, 1393/1.8=2, 2363/3.0=2, 3.9/1521=1...(7) HA TYR 101 - HB3 ARG 58 poor 9 65 - 14 - ~919=3, 655/4.0=2, 1393/1.8=2, 2363/3.0=1...(6) Peak 1395 from c13no.peaks (4.55, 2.95, 43.75 ppm; 4.61 A): 4 out of 24 assignments used, quality = 0.90: HA ARG 58 + HD2 ARG 258 OK 53 66 - 79 - 3.8/2122=12, ~1519=9, ~657=9, ~1099=9...(26) * HA ARG 58 + HD2 ARG 58 OK 52 66 - 78 - 5.3=65, ~657=9, 3.0/463=7, 811/6.2=7...(10) HA LEU 45 + HD2 ARG 258 OK 35 99 - 35 - 655/5.6=6, 2363/3.0=5, 1394/3.6=5, 2366/3.0=4...(12) HA LEU 45 + HD2 ARG 58 OK 32 99 - 33 - 655/6.0=5, 2363/3.0=4, 1394/3.5=4, 2366/3.0=4...(12) HA MET 98 - HD2 ARG 258 OK 15 99 - 15 - 655/5.6=3, 2363/3.0=2, 1394/3.6=2, 1393/3.6=2 HA MET 98 - HD2 ARG 58 OK 13 99 - 13 - 2363/3.0=2, 655/6.0=2, 1394/3.5=2, 1393/3.5=2 HA TYR 101 - HD2 ARG 258 OK 13 97 - 13 - 655/5.6=2, 2363/3.0=2, 2366/3.0=2, 1393/3.6=2 HA TYR 101 - HD2 ARG 58 OK 11 97 - 12 - 2363/3.0=2, 2366/3.0=2, 655/6.0=2, 1393/3.5=2 HA LEU 45 - HD2 ARG 252 OK 11 78 - 13 - ~2127=4, 3.7/822=2, 3.0/2132=2, ~447=1 HA LEU 45 - HD2 ARG 52 OK 10 78 - 13 - ~2127=4, 3.7/822=2, 3.0/2132=2, ~447=1 HA ARG 58 - HD2 ARG 294 poor 6 53 - 12 - ~662=2, 3.8/2122=1 HA ARG 58 - HD2 ARG 94 poor 6 53 - 11 - ~662=2, 3.8/2122=1 HA ARG 58 - HD2 ARG 252 lone 4 46 - 8 - 3.0/2382=2, 3.6/2151=1 HA ARG 58 - HD2 ARG 52 lone 3 46 - 8 - 3.0/2382=2, 3.6/2151=1 HA LEU 45 - HD2 ARG 294 lone 2 87 - 3 - HA LEU 45 - HD2 ARG 94 lone 2 87 - 3 - HA TYR 101 - HD2 ARG 252 lone 1 75 - 2 - HA TYR 101 - HD2 ARG 52 lone 1 75 - 1 - HA TYR 101 - HD2 ARG 294 lone 1 83 - 1 - HA MET 98 - HD2 ARG 294 lone 1 86 - 1 - HA TYR 101 - HD2 ARG 94 lone 1 83 - 1 - HA MET 98 - HD2 ARG 94 lone 1 86 - 1 - HA MET 98 - HD2 ARG 252 lone 1 78 - 1 - HA MET 98 - HD2 ARG 52 lone 1 78 - 1 - Peak 1396 from c13no.peaks (2.58, 4.72, 57.63 ppm; 3.43 A): 3 out of 14 assignments used, quality = 0.99: * HB3 TYR 59 + HA TYR 59 OK 96 96 - 100 - 2.9=100 HB3 TYR 59 + HA TYR 259 OK 55 96 - 58 - 1.8/1777=6, 2293/3.0=6, 2.5/65=6, 1778=5...(26) HB2 PHE 60 + HA TYR 59 OK 47 92 - 51 - 5.7=21, 304/3.6=5, 1.8/1697=5, 2.5/104=5...(16) HB2 PHE 60 - HA TYR 259 OK 44 92 - 48 - 2.5/104=4, 1.8/1697=4, 1700=4, 1774/3.0=4...(25) HB3 ASP 44 - HA TYR 259 OK 12 77 - 16 - ~1822=6, 2293/3.0=3, 1778=1, 2292/3.7=1 HB3 ASP 44 - HA TYR 59 OK 12 77 - 15 - ~1822=6, 2293/3.0=2, 1778=1, 2292/3.7=1 HB2 HIS 69 - HA TYR 259 lone 8 86 - 10 - 2484/3.0=1 HB2 HIS 69 - HA TYR 59 lone 8 86 - 9 - 2484/2.9=1 HG3 GLN 81 - HA TYR 259 lone 3 93 - 4 - HG3 GLN 81 - HA TYR 59 lone 3 93 - 4 - HB3 ASP 36 - HA TYR 259 lone 1 65 - 2 - 4.2/119=1 HB3 ASP 36 - HA TYR 59 lone 1 65 - 2 - 4.2/119=1 HG2 GLU 91 - HA TYR 259 lone 1 82 - 1 - HG2 GLU 91 - HA TYR 59 lone 1 82 - 1 - Peak 1397 from c13no.peaks (3.09, 3.09, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 60 + HB3 PHE 60 OK 100 100 - 100 Peak 1398 from c13no.peaks (2.56, 3.09, 43.16 ppm; 3.65 A): 4 out of 12 assignments used, quality = 1.00: * HB2 PHE 60 + HB3 PHE 60 OK 100 100 - 100 - 1.8=100 HB2 PHE 60 + HB3 PHE 260 OK 81 100 - 81 - 1698=17, 2.5/106=13, 2273/2.5=13, ~1698=9...(31) HB3 TYR 59 + HB3 PHE 260 OK 52 100 - 52 - 4.1/326=5, 109/2.5=5, 2.9/1697=4, ~1774=4...(26) HB3 TYR 59 + HB3 PHE 60 OK 52 100 - 52 - 6.9=15, 2.9/1697=5, 304/3.9=5, 109/2.5=4...(19) HB2 HIS 69 - HB3 PHE 260 OK 22 99 - 22 - 1946/4.4=6, 7.6/1742=3, 109/2.5=2, ~1419=2...(7) HB2 HIS 69 - HB3 PHE 60 OK 21 99 - 21 - 1946/4.4=6, 7.6/1742=3, 109/2.5=2, ~1419=2...(7) HB3 ASP 44 - HB3 PHE 260 OK 15 97 - 16 - 1.8/1699=4, ~108=2, ~541=1, 109/2.5=1 HB3 ASP 44 - HB3 PHE 60 OK 14 97 - 15 - 1.8/1699=4, ~108=2, ~541=1, 109/2.5=1 HG3 GLN 81 - HB3 PHE 260 lone 4 100 - 4 - HG3 GLN 81 - HB3 PHE 60 lone 4 100 - 4 - HG2 GLU 91 - HB3 PHE 260 lone 1 99 - 1 - HG2 GLU 91 - HB3 PHE 60 lone 1 99 - 1 - Peak 1399 from c13no.peaks (2.56, 2.56, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 60 + HB2 PHE 60 OK 100 100 - 100 Peak 1401 from c13no.peaks (3.92, 3.92, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: * HB2 SER 63 + HB2 SER 63 OK 65 65 - 100 Peak 1404 from c13no.peaks (3.87, 3.87, 57.73 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: * HA LEU 79 + HA LEU 79 OK 81 81 - 100 Peak 1407 from c13no.peaks (4.34, 4.34, 56.91 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HA ASN 65 + HA ASN 65 OK 89 89 - 100 Peak 1414 from c13no.peaks (3.78, 1.90, 32.16 ppm; 3.17 A): 2 out of 60 assignments used, quality = 0.98: * HA LYS 67 + HB3 LYS 67 OK 96 96 - 100 - 3.0=100 HA LYS 67 + HB3 LYS 267 OK 47 96 - 49 - 1233=7, 1984/4.0=6, 1235/2.9=6, 162/2.9=6...(18) HA THR 68 - HB3 LYS 67 OK 25 65 - 38 - 5.9=16, 3.0/848=5, 857/5.7=4, ~857=3...(11) HA THR 68 - HB3 LYS 267 OK 17 65 - 27 - 1894/4.3=3, 3.0/848=3, ~1983=2, ~857=2...(14) HA PHE 70 - HB3 LYS 267 OK 12 83 - 15 - ~2189=3, ~1985=3, 3.0/2453=1 HA PHE 70 - HB3 LYS 67 OK 12 83 - 14 - ~2189=3, ~1985=2, 3.0/2453=1 HA SER 63 - HB3 LYS 67 OK 11 71 - 15 - 1977/3.9=3, 2383/7.0=1, 2708/7.0=1 HA SER 63 - HB3 LYS 267 OK 10 71 - 14 - 1977/4.0=4, 2383/7.1=1, 1966/7.0=1, 830/2.9=1 HB3 SER 63 - HB3 LYS 267 lone 7 100 - 7 - HB3 SER 63 - HB3 LYS 67 lone 7 100 - 7 - HD2 PRO 46 - HB3 LYS 67 lone 5 100 - 5 - 2064/5.7=1 HD2 PRO 46 - HB3 LYS 267 lone 5 100 - 5 - HA LYS 67 - HB3 LYS 276 lone 5 62 - 7 - HA LYS 67 - HB3 LYS 280 lone 4 69 - 6 - 1985/4.5=1 HA LYS 67 - HB2 LYS 280 lone 4 69 - 6 - 1985/4.5=1 HA LYS 67 - HB2 LYS 80 lone 4 69 - 6 - 1985/4.2=1 HA LYS 67 - HB3 LYS 80 lone 4 69 - 6 - 1985/4.2=1 HA LYS 67 - HB3 LYS 76 lone 4 62 - 6 - HD2 PRO 46 - HB3 LYS 276 lone 2 68 - 4 - 527/7.2=1 HD2 PRO 46 - HB3 LYS 76 lone 2 68 - 4 - 527/7.1=1 HA LYS 67 - HB3 LYS 77 lone 2 86 - 2 - HA LYS 67 - HB3 LYS 277 lone 1 86 - 2 - HA PHE 70 - HB3 LYS 276 lone 1 50 - 3 - HD2 PRO 46 - HB3 LYS 77 lone 1 92 - 1 - HA PHE 70 - HB3 LYS 76 lone 1 50 - 3 - HA PHE 70 - HB3 LYS 280 lone 1 55 - 2 - 1514/3.8=1 HA PHE 70 - HB2 LYS 280 lone 1 55 - 2 - 1514/3.8=1 HD2 PRO 46 - HB3 LYS 277 lone 1 92 - 1 - HB3 SER 63 - HB3 LYS 276 lone 1 68 - 2 - HA PHE 70 - HB3 LYS 80 lone 1 55 - 2 - 1514/4.0=1 HA PHE 70 - HB2 LYS 80 lone 1 55 - 2 - 1514/4.0=1 HA THR 68 - HB2 LYS 80 lone 1 42 - 3 - HA THR 68 - HB3 LYS 80 lone 1 42 - 3 - HA THR 68 - HB3 LYS 276 lone 1 37 - 3 - HA THR 68 - HB2 LYS 280 lone 1 42 - 3 - HA THR 68 - HB3 LYS 280 lone 1 42 - 3 - HB3 SER 63 - HB3 LYS 76 lone 1 68 - 2 - HA THR 68 - HB3 LYS 76 lone 1 37 - 3 - HB3 SER 63 - HB3 LYS 77 lone 1 92 - 1 - HB3 SER 63 - HB3 LYS 277 lone 1 92 - 1 - HA THR 68 - HB3 LYS 77 lone 1 55 - 1 - HA SER 63 - HB3 LYS 276 lone 1 41 - 1 - HA PHE 70 - HB3 LYS 277 lone 1 71 - 1 - HA THR 68 - HB3 LYS 277 lone 1 55 - 1 - HD2 PRO 46 - HB2 LYS 280 lone 0 75 - 1 - HD2 PRO 46 - HB3 LYS 280 lone 0 75 - 1 - HA PHE 70 - HB3 LYS 77 lone 0 71 - 1 - HD2 PRO 46 - HB3 LYS 80 lone 0 75 - 1 - HD2 PRO 46 - HB2 LYS 80 lone 0 75 - 1 - HA SER 63 - HB3 LYS 76 lone 1 41 - 1 - HB3 SER 63 - HB2 LYS 280 lone 0 75 - 0 - HB3 SER 63 - HB3 LYS 280 lone 0 75 - 0 - HB3 SER 63 - HB2 LYS 80 lone 0 75 - 0 - HB3 SER 63 - HB3 LYS 80 lone 0 75 - 0 - HA SER 63 - HB3 LYS 277 lone 0 60 - 0 - HA SER 63 - HB3 LYS 77 lone 0 60 - 0 - HA SER 63 - HB3 LYS 280 lone 0 46 - 0 - HA SER 63 - HB2 LYS 280 lone 0 46 - 0 - HA SER 63 - HB2 LYS 80 lone 0 46 - 0 - HA SER 63 - HB3 LYS 80 lone 0 46 - 0 - Peak 1416 from c13no.peaks (3.83, 3.85, 66.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.75: * HA THR 64 + HA THR 64 OK 75 75 - 100 Peak 1417 from c13no.peaks (1.20, 1.19, 21.85 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1418 from c13no.peaks (2.56, 2.56, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HB2 HIS 69 + HB2 HIS 69 OK 89 89 - 100 Peak 1419 from c13no.peaks (2.56, 2.96, 27.30 ppm; 3.70 A): 2 out of 12 assignments used, quality = 0.96: * HB2 HIS 69 + HB3 HIS 69 OK 90 90 - 100 - 1.8=100 HB2 HIS 69 + HB3 HIS 269 OK 58 90 - 64 - 2484=11, 789/3.0=8, 3.0/788=8, 4.0/1943=7...(22) HB2 PHE 60 - HB3 HIS 269 OK 15 89 - 17 - 4.4/1942=7, ~1398=1, 181/3.0=1, ~109=1...(6) HB2 PHE 60 - HB3 HIS 69 OK 15 89 - 16 - 4.4/1942=7, ~1398=1, 181/3.0=1, ~109=1...(6) HB3 TYR 59 - HB3 HIS 269 OK 12 86 - 14 - 181/3.9=2, ~2484=2, 181/3.0=1, ~1774=1 HB3 TYR 59 - HB3 HIS 69 OK 12 86 - 14 - 181/4.0=2, ~2484=1, 181/3.0=1, ~1774=1 HG3 GLN 81 - HB3 HIS 269 lone 6 89 - 7 - HG3 GLN 81 - HB3 HIS 69 lone 6 89 - 7 - HB3 ASP 44 - HB3 HIS 269 lone 2 89 - 2 - HB3 ASP 44 - HB3 HIS 69 lone 2 89 - 2 - HG2 GLU 91 - HB3 HIS 269 lone 1 90 - 1 - HG2 GLU 91 - HB3 HIS 69 lone 1 90 - 1 - Peak 1420 from c13no.peaks (2.96, 2.96, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HB3 HIS 69 + HB3 HIS 69 OK 89 89 - 100 Peak 1422 from c13no.peaks (3.24, 3.24, 44.13 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1423 from c13no.peaks (2.09, 3.24, 44.13 ppm; 3.93 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1424 from c13no.peaks (1.86, 3.24, 44.13 ppm; 3.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1425 from c13no.peaks (4.42, 3.24, 44.13 ppm; 4.80 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1426 from c13no.peaks (4.42, 4.42, 56.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA ARG 71 + HA ARG 71 OK 99 99 - 100 Peak 1427 from c13no.peaks (3.22, 1.70, 27.93 ppm; 3.54 A): 2 out of 10 assignments used, quality = 0.69: * HD3 ARG 71 + HG2 ARG 71 OK 56 56 - 100 - 2.8=100 HD3 ARG 71 + HG2 ARG 271 OK 28 56 - 50 - 754/1.8=9, 452/3.0=8, 3.7/2613=8, 647/4.9=6...(14) HD3 PRO 46 - HG2 ARG 271 poor 8 51 - 16 - ~770=4, 754/1.8=2, 1.8/2611=2, 665/3.0=2...(8) HD3 PRO 46 - HG2 ARG 71 poor 8 51 - 15 - ~770=4, 754/1.8=2, 1.8/2611=2, 665/3.0=2...(8) HD3 ARG 78 - HG2 ARG 71 lone 3 58 - 5 - ~770=2 HD3 ARG 78 - HG2 ARG 271 lone 3 58 - 5 - ~770=2 HD3 ARG 94 - HG2 ARG 271 lone 1 49 - 3 - HD3 ARG 94 - HG2 ARG 71 lone 1 49 - 2 - HB3 CYS 56 - HG2 ARG 271 lone 1 44 - 2 - HB3 CYS 56 - HG2 ARG 71 lone 1 44 - 2 - Peak 1428 from c13no.peaks (1.85, 1.85, 27.93 ppm; diagonal): 1 out of 1 assignment used, quality = 0.77: * HG3 ARG 71 + HG3 ARG 71 OK 77 77 - 100 Peak 1429 from c13no.peaks (4.45, 4.45, 59.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: * HA SER 72 + HA SER 72 OK 89 89 - 100 Peak 1431 from c13no.peaks (4.23, 4.45, 59.02 ppm; 3.72 A): 2 out of 18 assignments used, quality = 0.99: HB2 SER 72 + HA SER 72 OK 90 90 - 100 - 3.0=100 * HB3 SER 72 + HA SER 72 OK 88 88 - 100 - 3.0=100 HB2 SER 72 - HA SER 272 OK 18 90 - 21 - 624/3.0=3, 1433=3, 4.6/402=3, 1.8/1433=3...(9) HB3 SER 72 - HA SER 272 OK 18 88 - 21 - 624/3.0=3, 1433=3, 4.6/402=3, 1.8/1433=2...(9) HA HIS 69 - HA SER 272 lone 5 71 - 8 - ~629=2, 646/6.3=2, 624/3.0=1 HA HIS 69 - HA SER 72 lone 5 71 - 7 - ~629=2, 646/5.8=2, 624/3.0=2 HA GLN 89 - HA SER 272 lone 2 89 - 2 - HA GLN 89 - HA SER 72 lone 2 89 - 2 - HA ARG 94 - HA SER 272 lone 1 85 - 1 - HA ARG 94 - HA SER 72 lone 1 85 - 1 - HA VAL 84 - HA SER 272 lone 1 83 - 1 - HA ALA 95 - HA SER 272 lone 1 90 - 1 - HA ALA 95 - HA SER 72 lone 1 90 - 1 - HA VAL 84 - HA SER 72 lone 1 83 - 1 - HA CYS 56 - HA SER 272 lone 1 53 - 1 - HA CYS 56 - HA SER 72 lone 0 53 - 1 - HA ALA 92 - HA SER 272 lone 0 56 - 1 - HA ALA 92 - HA SER 72 lone 0 56 - 1 - Peak 1433 from c13no.peaks (4.45, 4.22, 66.13 ppm; 3.41 A): 2 out of 24 assignments used, quality = 0.95: * HA SER 72 + HB3 SER 72 OK 78 78 - 100 - 3.0=100 HA SER 72 + HB2 SER 72 OK 77 77 - 100 - 3.0=100 HA SER 72 - HB3 SER 272 OK 14 78 - 18 - 1431=3, 3.0/624=3, 1431/1.8=2, 402/4.4=2...(8) HA SER 72 - HB2 SER 272 OK 14 77 - 18 - 1431=3, 3.0/624=3, 1431/1.8=2, 402/4.4=2...(8) HA ARG 71 - HB3 SER 72 OK 12 43 - 27 - 6.4=15, 3.6/624=7, 3.0/646=3, ~646=2 HA ARG 71 - HB2 SER 72 OK 11 43 - 27 - 6.4=15, 3.6/624=6, 3.0/646=3, ~646=2 HA ARG 71 - HB3 SER 272 poor 5 43 - 12 - 621/4.0=3, 3.0/646=3, 3.6/624=2, ~646=2 HA ARG 71 - HB2 SER 272 poor 5 43 - 12 - 621/4.0=3, 3.0/646=3, 3.6/624=2, ~646=2 HA PRO 37 - HB3 SER 72 lone 1 54 - 2 - HA PRO 37 - HB2 SER 72 lone 1 53 - 2 - HA PRO 37 - HB3 SER 272 lone 1 54 - 2 - HA PRO 37 - HB2 SER 272 lone 1 53 - 2 - HA PHE 41 - HB3 SER 72 lone 1 80 - 1 - HA PHE 41 - HB3 SER 272 lone 1 80 - 1 - HA PHE 41 - HB2 SER 72 lone 1 79 - 1 - HA PHE 41 - HB2 SER 272 lone 1 79 - 1 - HA SER 88 - HB3 SER 272 lone 1 54 - 1 - HA SER 88 - HB3 SER 72 lone 1 54 - 1 - HA SER 88 - HB2 SER 272 lone 1 53 - 1 - HA SER 88 - HB2 SER 72 lone 0 53 - 1 - HB3 SER 100 - HB3 SER 72 lone 0 60 - 1 - HB3 SER 100 - HB2 SER 72 lone 0 59 - 1 - HB3 SER 100 - HB3 SER 272 lone 0 60 - 1 - HB3 SER 100 - HB2 SER 272 lone 0 59 - 1 - Peak 1435 from c13no.peaks (1.91, 1.91, 32.48 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 73 + HB3 LYS 73 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 89 89 - 100 HB3 LYS 80 + HB3 LYS 80 OK 84 84 - 100 HB2 LYS 80 + HB2 LYS 80 OK 84 84 - 100 Peak 1436 from c13no.peaks (1.77, 1.91, 32.48 ppm; 2.43 A): 0 out of 24 assignments used, low quality = 0.40: ! HD3 LYS 73 - HB3 LYS 73 OK 32 100 - 32 - 3.8=27, 2699/3.0=4, ~2282=1, 3.0/645=1 HD3 LYS 73 - HB3 LYS 273 OK 12 100 - 12 - 839/2.9=3, 2699/3.0=2, 3.0/2700=2, ~1439=1 HB3 LEU 82 - HB2 LYS 80 lone 4 72 - 6 - 871/2.9=2, 871/2.9=2 HB3 LEU 82 - HB3 LYS 80 lone 4 72 - 6 - 871/2.9=2, 871/2.9=2 HG LEU 82 - HB3 LYS 280 lone 4 59 - 7 - 871/2.9=2, 871/2.9=2, 2529/8.9=1 HG LEU 82 - HB2 LYS 280 lone 4 59 - 7 - 871/2.9=2, 871/2.9=2, 2529/8.9=1 HG LEU 82 - HB3 LYS 80 lone 3 59 - 6 - 871/2.9=2, 871/2.9=2, 516/4.2=1 HG LEU 82 - HB2 LYS 80 lone 3 59 - 6 - 871/2.9=2, 871/2.9=2, 516/4.2=1 HB3 LEU 82 - HB3 LYS 280 lone 3 72 - 4 - 871/2.9=1, 871/2.9=1 HB3 LEU 82 - HB2 LYS 280 lone 3 72 - 4 - 871/2.9=1, 871/2.9=1 HD3 LYS 73 - HB3 LYS 276 lone 2 95 - 2 - HD3 LYS 73 - HB3 LYS 76 lone 2 95 - 2 - HD3 LYS 73 - HB3 LYS 280 lone 1 84 - 1 - HD3 LYS 73 - HB2 LYS 280 lone 1 84 - 1 - HD3 LYS 73 - HB3 LYS 80 lone 1 84 - 1 - HD3 LYS 73 - HB2 LYS 80 lone 1 84 - 1 - HB3 LEU 82 - HB3 LYS 273 lone 0 90 - 0 - HB3 LEU 82 - HB3 LYS 73 lone 0 90 - 0 - HB3 LEU 82 - HB3 LYS 276 lone 0 83 - 0 - HB3 LEU 82 - HB3 LYS 76 lone 0 83 - 0 - HG LEU 82 - HB3 LYS 273 lone 0 77 - 0 - HG LEU 82 - HB3 LYS 73 lone 0 77 - 0 - HG LEU 82 - HB3 LYS 276 lone 0 70 - 0 - HG LEU 82 - HB3 LYS 76 lone 0 70 - 0 - Peak 1437 from c13no.peaks (1.77, 1.77, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 73 + HD3 LYS 73 OK 100 100 - 100 Peak 1439 from c13no.peaks (4.03, 1.67, 25.34 ppm; 4.29 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 73 + HG3 LYS 73 OK 100 100 - 100 - 4.2=100 HA LYS 73 + HG3 LYS 273 OK 66 100 - 66 - 2282=13, 3.0/408=10, 2310/2.9=10, 1453/3.0=9...(18) HA LYS 77 - HG3 LYS 273 OK 17 100 - 17 - 3.0/828=3, 318/5.0=2, 1453/3.0=2, 405/4.8=2...(7) HA LYS 77 - HG3 LYS 73 OK 16 100 - 16 - 3.0/828=2, 318/5.2=2, 1453/3.0=2, 3.0/2700=1...(6) HA3 GLY 97 - HG3 LYS 273 lone 4 80 - 5 - 2090/5.0=2 HA3 GLY 97 - HG3 LYS 73 lone 4 80 - 4 - 2090/5.2=2 Peak 1440 from c13no.peaks (1.91, 4.03, 59.78 ppm; 2.93 A): 2 out of 24 assignments used, quality = 0.96: * HB3 LYS 73 + HA LYS 73 OK 94 99 - 95 - 3.0=93, 2.9/2282=7, 3.8/1453=6, 2308/3.6=5...(9) HB3 LYS 73 + HA LYS 273 OK 38 99 - 39 - 639=7, 2.9/2282=5, 3.7/405=4, 2307/3.0=4...(15) HB3 LYS 76 - HA LYS 273 OK 20 94 - 21 - 3.7/2184=7, 639=3, 3.0/2282=2, 3.8/2682=2...(7) HB3 LYS 76 - HA LYS 73 OK 17 94 - 18 - 3.7/2184=5, 639=3, 3.0/2282=2, 4.5/825=1...(6) HB3 LYS 77 - HA LYS 273 OK 16 99 - 17 - 3.0/2187=5, 3.0/2702=2, 7.0/2184=2, 4.0/825=2...(6) HB3 LYS 77 - HA LYS 73 OK 15 99 - 15 - 3.0/2187=4, 3.0/2702=2, 7.0/2184=2, 4.0/825=2...(6) HB3 HIS 75 - HA LYS 273 lone 7 75 - 10 - 4.7/2184=5 HB3 HIS 75 - HA LYS 73 lone 7 75 - 9 - 4.7/2184=4, 302/3.6=1 HB2 ARG 78 - HA LYS 273 lone 6 80 - 7 - 3.0/2187=2, 3.9/775=1 HB2 ARG 78 - HA LYS 73 lone 5 80 - 6 - 3.0/2187=2, 3.9/775=1 HB2 LYS 80 - HA LYS 273 lone 4 98 - 4 - HB3 LYS 80 - HA LYS 273 lone 4 98 - 4 - HB2 LYS 80 - HA LYS 73 lone 4 98 - 4 - HB3 LYS 80 - HA LYS 73 lone 4 98 - 4 - HG3 PRO 37 - HA LYS 73 lone 3 98 - 3 - HG3 PRO 37 - HA LYS 273 lone 2 98 - 2 - HB3 LYS 67 - HA LYS 73 lone 1 87 - 1 - HB3 GLU 85 - HA LYS 73 lone 1 97 - 1 - HB3 GLU 85 - HA LYS 273 lone 1 97 - 1 - HB3 LYS 67 - HA LYS 273 lone 1 87 - 1 - HB2 GLU 40 - HA LYS 73 lone 1 90 - 1 - HB2 GLU 40 - HA LYS 273 lone 1 90 - 1 - HB VAL 102 - HA LYS 73 lone 0 77 - 0 - HB VAL 102 - HA LYS 273 lone 0 77 - 0 - Peak 1441 from c13no.peaks (1.67, 1.67, 25.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 73 + HG3 LYS 73 OK 100 100 - 100 Peak 1442 from c13no.peaks (4.40, 4.40, 57.69 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA ASP 74 - HA ASP 74 Peak 1443 from c13no.peaks (2.97, 2.97, 42.38 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE3 LYS 67 + HE3 LYS 67 OK 88 88 - 100 HE3 LYS 80 + HE3 LYS 80 OK 58 58 - 100 Peak 1444 from c13no.peaks (1.68, 1.68, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HG3 LYS 76 + HG3 LYS 76 OK 96 96 - 100 Peak 1445 from c13no.peaks (1.50, 1.50, 25.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HG2 LYS 76 + HG2 LYS 76 OK 99 99 - 100 Peak 1446 from c13no.peaks (2.98, 1.63, 29.89 ppm; 3.85 A): 4 out of 20 assignments used, quality = 0.85: HE3 LYS 76 + HD2 LYS 76 OK 70 70 - 100 - 3.0=100 HB2 HIS 75 + HD2 LYS 76 OK 23 72 - 32 - 8.4=10, 2028/6.1=6, 6.5/1447=5, 2457/3.0=3...(11) HB2 HIS 75 + HD2 LYS 276 OK 21 72 - 29 - 2028/5.7=6, 6.5/1447=4, 2457/2.9=4, 2603/3.5=2...(12) HE3 LYS 76 + HD2 LYS 276 OK 15 70 - 22 - 6.4/1447=4, 3.9/829=3, 2457/2.9=3, 2261/6.2=2...(10) HE3 LYS 67 - HD2 LYS 276 lone 4 85 - 4 - HE3 LYS 67 - HD2 LYS 76 lone 3 85 - 4 - HE3 LYS 80 - HD2 LYS 276 lone 3 87 - 3 - HE3 LYS 80 - HD2 LYS 76 lone 2 87 - 3 - HD2 ARG 94 - HD2 LYS 276 lone 2 70 - 3 - HD2 ARG 94 - HD2 LYS 76 lone 2 70 - 3 - HD2 ARG 52 - HD2 LYS 276 lone 2 70 - 3 - HD2 ARG 52 - HD2 LYS 76 lone 2 70 - 3 - HD3 ARG 52 - HD2 LYS 276 lone 2 72 - 2 - HD3 ARG 52 - HD2 LYS 76 lone 1 72 - 2 - HG SER 63 - HD2 LYS 276 lone 1 72 - 2 - HG SER 63 - HD2 LYS 76 lone 1 72 - 2 - HB3 HIS 69 - HD2 LYS 276 lone 1 44 - 2 - HB3 HIS 69 - HD2 LYS 76 lone 1 44 - 2 - HB2 TYR 59 - HD2 LYS 276 lone 0 44 - 1 - HB2 TYR 59 - HD2 LYS 76 lone 0 44 - 1 - Reference assignment not found: HE3 LYS 76 - HD3 LYS 76 Peak 1447 from c13no.peaks (3.71, 1.63, 29.89 ppm; 4.88 A): 2 out of 2 assignments used, quality = 0.87: HA LYS 76 + HD2 LYS 76 OK 71 72 - 98 - 5.0=94, 827/3.0=23, 169/3.0=11, 169/1.8=11...(20) HA LYS 76 + HD2 LYS 276 OK 57 72 - 79 - 827/2.9=18, 823/2.9=17, 640/3.5=12, 1961/5.7=10...(23) Reference assignment not found: HA LYS 76 - HD3 LYS 76 Peak 1448 from c13no.peaks (1.63, 1.63, 29.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: HD2 LYS 76 + HD2 LYS 76 OK 85 85 - 100 Reference assignment not found: HD3 LYS 76 - HD3 LYS 76 Peak 1449 from c13no.peaks (1.89, 1.88, 32.38 ppm; diagonal): 2 out of 3 assignments used, quality = 0.95: HB3 LYS 76 + HB3 LYS 76 OK 82 82 - 100 * HB3 LYS 67 + HB3 LYS 67 OK 73 73 - 100 HB3 LYS 73 - HB3 LYS 73 OK 34 34 - 100 Peak 1450 from c13no.peaks (1.89, 3.71, 60.31 ppm; 3.36 A): 4 out of 32 assignments used, quality = 0.92: * HB3 LYS 76 + HA LYS 76 OK 69 69 - 100 - 3.0=100 HB3 LYS 76 + HA LYS 276 OK 44 69 - 64 - 640=14, 3.0/170=10, 3.0/823=8, 3.7/1961=7...(21) HB3 HIS 75 + HA LYS 76 OK 34 79 - 43 - 6.5=14, 2388/3.0=9, ~2028=7, 4.0/1964=4...(11) HB3 HIS 75 + HA LYS 276 OK 32 79 - 41 - 2388/3.0=7, 4.7/1961=6, ~2028=6, ~2025=4...(16) HB3 LYS 77 - HA LYS 76 OK 23 55 - 41 - 5.8=19, ~2312=4, 824/3.6=4, ~1537=2...(12) HB3 LYS 77 - HA LYS 276 OK 18 55 - 34 - 4.0/831=6, ~2312=4, ~1537=3, 7.0/1961=2...(14) HB2 ARG 78 - HA LYS 276 OK 16 78 - 20 - 4.6/589=5, 7.0/1656=3, 7.0/2578=3, 7.4/2188=2...(7) HB2 ARG 78 - HA LYS 76 OK 15 78 - 19 - 4.6/589=5, 7.0/1656=3, 7.0/2578=3, 2193/6.6=2...(7) HB3 LYS 73 - HA LYS 276 poor 7 49 - 15 - ~2184=5, 2575=2, ~1537=2 HB3 LYS 80 - HA LYS 276 poor 7 41 - 16 - 6.7/589=3, 7.3/1656=3, 7.3/2578=2, 7.3/2188=2...(6) HB2 LYS 80 - HA LYS 276 poor 7 41 - 16 - 6.7/589=3, 7.3/1656=3, 7.3/2578=2, 7.3/2188=2...(6) HB3 LYS 73 - HA LYS 76 poor 6 49 - 13 - ~2184=4, 2575=2, ~1537=1 HB3 LYS 80 - HA LYS 76 poor 6 41 - 15 - 6.7/589=2, 7.3/1656=2, 7.3/2578=2, 7.3/2188=2...(6) HB2 LYS 80 - HA LYS 76 poor 6 41 - 15 - 6.7/589=2, 7.3/1656=2, 7.3/2578=2, 7.3/2188=2...(6) HB3 LYS 67 - HA LYS 276 lone 3 75 - 4 - HB3 GLU 85 - HA LYS 276 lone 3 64 - 5 - 7.3/258=3 HB3 LYS 67 - HA LYS 76 lone 3 75 - 4 - HB3 GLU 85 - HA LYS 76 lone 3 64 - 4 - 7.3/258=2 HB3 ARG 71 - HA LYS 276 lone 2 55 - 5 - 2388/3.0=1 HB3 ARG 71 - HA LYS 76 lone 2 55 - 4 - HB3 LEU 66 - HA LYS 276 lone 2 59 - 3 - HB3 LEU 66 - HA LYS 76 lone 1 59 - 2 - HB VAL 102 - HA LYS 276 lone 1 78 - 1 - HB VAL 102 - HA LYS 76 lone 1 78 - 1 - HB2 GLU 40 - HA LYS 276 lone 1 73 - 1 - HB2 GLU 40 - HA LYS 76 lone 1 73 - 1 - HB3 LEU 54 - HA LYS 76 lone 1 43 - 2 - HB3 LEU 54 - HA LYS 276 lone 1 43 - 2 - HB3 ARG 94 - HA LYS 276 lone 1 61 - 1 - HB3 ARG 94 - HA LYS 76 lone 1 61 - 1 - HG3 PRO 37 - HA LYS 76 lone 0 41 - 1 - HG3 PRO 37 - HA LYS 276 lone 0 41 - 1 - Peak 1451 from c13no.peaks (1.63, 1.63, 29.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HD2 LYS 76 + HD2 LYS 76 OK 87 87 - 100 Reference assignment not found: HD2 LYS 76 - HD3 LYS 76 Peak 1452 from c13no.peaks (1.91, 1.91, 32.51 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 73 + HB3 LYS 73 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 87 87 - 100 HB3 LYS 80 + HB3 LYS 80 OK 78 78 - 100 HB2 LYS 80 + HB2 LYS 80 OK 78 78 - 100 Peak 1453 from c13no.peaks (4.03, 1.75, 29.62 ppm; 4.19 A): 2 out of 6 assignments used, quality = 0.66: HA LYS 73 + HD3 LYS 73 OK 52 72 - 73 - 5.0=59, 2282/3.0=14, 1440/3.8=13, ~408=7 HA LYS 73 + HD3 LYS 273 OK 28 72 - 40 - 1439/3.0=10, 2310/3.8=8, 2283/6.1=5, 1440/3.8=5...(10) HA LYS 77 - HD3 LYS 273 lone 6 72 - 9 - 1439/3.0=2, 318/6.4=1, ~828=1, 405/6.1=1 HA LYS 77 - HD3 LYS 73 lone 6 72 - 8 - 1439/3.0=2, 318/6.6=1 HA3 GLY 97 - HD3 LYS 273 lone 2 52 - 3 - 2090/6.4=1 HA3 GLY 97 - HD3 LYS 73 lone 2 52 - 3 - 2090/6.6=1 Peak 1454 from c13no.peaks (1.76, 1.75, 29.62 ppm; diagonal): 1 out of 1 assignment used, quality = 0.55: HD3 LYS 73 + HD3 LYS 73 OK 55 55 - 100 Peak 1455 from c13no.peaks (4.13, 4.13, 57.73 ppm; diagonal): 3 out of 3 assignments used, quality = 0.91: * HA GLU 91 + HA GLU 91 OK 65 65 - 100 HA ARG 78 + HA ARG 78 OK 53 53 - 100 HA GLN 81 + HA GLN 81 OK 45 45 - 100 Peak 1456 from c13no.peaks (2.03, 2.02, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 85 + HB2 GLU 85 OK 100 100 - 100 Peak 1457 from c13no.peaks (4.13, 2.02, 29.57 ppm; 3.34 A): 4 out of 20 assignments used, quality = 0.55: HA ARG 78 + HB2 GLU 85 OK 25 97 - 26 - 3.0/2336=8, 3.6/2337=4, 5.3/1463=3, 2523=3...(8) HA ARG 78 + HB2 GLU 285 OK 24 97 - 25 - 3.0/2336=8, 3.6/2337=4, 5.3/1463=3, 2523=3...(8) HA GLU 91 + HB2 GLU 285 OK 12 99 - 12 - 3.0/939=3, 2523=2, 3.6/51=1, ~941=1 HA GLU 91 + HB2 GLU 85 OK 11 99 - 11 - 3.0/939=3, 2523=2, 3.6/51=1, ~941=1 HA LYS 80 - HB2 GLU 85 lone 9 99 - 9 - 3.0/551=2, 6.4/2337=2, 8.8/2336=1 HA LYS 80 - HB2 GLU 285 lone 8 99 - 9 - 3.0/551=2, 6.4/2337=2, 8.8/2336=1 HA GLN 81 - HB2 GLU 85 lone 5 95 - 6 - 2424/7.2=1 HA GLN 81 - HB2 GLU 285 lone 5 95 - 5 - HA HIS 75 - HB2 GLU 85 lone 3 73 - 5 - 2.9/2336=1, 2570=1 HA HIS 75 - HB2 GLU 285 lone 3 73 - 5 - 2.9/2336=1, 2570=1 HA LEU 54 - HB2 GLU 85 lone 2 100 - 2 - HA LEU 54 - HB2 GLU 285 lone 2 100 - 2 - HA ALA 55 - HB2 GLU 85 lone 1 100 - 1 - HA ALA 55 - HB2 GLU 285 lone 1 100 - 1 - HB THR 68 - HB2 GLU 85 lone 1 100 - 1 - HB THR 68 - HB2 GLU 285 lone 1 100 - 1 - HB THR 64 - HB2 GLU 85 lone 1 100 - 1 - HB THR 64 - HB2 GLU 285 lone 1 100 - 1 - HA LEU 50 - HB2 GLU 85 lone 0 82 - 1 - HA LEU 50 - HB2 GLU 285 lone 0 82 - 1 - Peak 1458 from c13no.peaks (1.42, 4.13, 57.73 ppm; 3.45 A): 4 out of 42 assignments used, quality = 0.71: HG2 ARG 78 + HA ARG 78 OK 44 51 - 86 - 3.8=77, 3.0/2521=9, 1.8/2523=6, 3.0/2522=6...(13) HG2 ARG 78 + HA ARG 278 OK 26 51 - 52 - 3.0/2521=8, 3.0/2522=5, 2200/3.0=4, 1739=4...(21) HG2 LYS 77 + HA ARG 78 OK 21 56 - 37 - 6.4=15, 578/3.6=6, 844/5.4=5, 772/3.0=4...(9) HG2 LYS 77 + HA ARG 278 OK 11 56 - 20 - 578/3.6=4, 844/5.4=3, 1932/6.3=2, 772/3.0=2...(6) HB2 LEU 79 - HA ARG 78 poor 9 33 - 29 - 6.6=14, 1661/3.6=4, ~773=2, 772/3.0=2...(7) HB2 LEU 79 - HA ARG 278 poor 9 33 - 27 - 1661/3.6=3, 1106/6.4=2, 532/6.4=2, 4.0/584=2...(13) QB ALA 39 - HA ARG 278 poor 8 56 - 15 - 2304/5.3=3, 578/3.6=3, 2302/5.3=2, 1253=2 QB ALA 39 - HA ARG 78 poor 8 56 - 15 - 2304/5.3=3, 578/3.6=3, 2302/5.3=2, 1253=2 HG2 ARG 78 - HA GLU 291 lone 5 62 - 7 - 3.0/2521=2, 3.0/2522=1 HG2 ARG 78 - HA GLU 91 lone 5 62 - 7 - 3.0/2521=2, 3.0/2522=1 HB2 LEU 79 - HA GLN 81 poor 4 30 - 12 - 8.5=7, 1337/8.2=1, 4.2/541=1 QB ALA 55 - HA ARG 78 lone 4 54 - 7 - 2304/5.3=1 QB ALA 55 - HA ARG 278 lone 4 54 - 6 - 2304/5.3=1 QB ALA 57 - HA GLN 281 poor 4 32 - 11 - 2.9/471=3, 2.1/2653=2, 2654=2, 3.7/658=1 QB ALA 55 - HA GLN 281 lone 3 50 - 7 - 5.9/471=1 QB ALA 55 - HA GLN 81 lone 3 50 - 7 - QB ALA 57 - HA GLN 81 poor 3 32 - 11 - 2.9/471=3, 2.1/2653=2, 2654=2, 3.7/658=1 HG2 ARG 78 - HA GLN 281 lone 3 47 - 7 - 3.0/2521=1 HG2 ARG 78 - HA GLN 81 lone 3 47 - 7 - 3.0/2521=1 HB2 LEU 79 - HA GLN 281 lone 2 30 - 8 - 1660/6.4=1, 1337/8.6=1, 1124/8.8=1 QB ALA 39 - HA GLU 291 lone 2 68 - 3 - QB ALA 39 - HA GLU 91 lone 2 68 - 3 - QB ALA 39 - HA GLN 281 lone 2 52 - 4 - 1561/3.6=1 QB ALA 39 - HA GLN 81 lone 2 52 - 4 - 1561/3.6=1 HG2 LYS 77 - HA GLN 281 lone 2 52 - 3 - HG2 LYS 77 - HA GLN 81 lone 2 52 - 3 - QB ALA 55 - HA GLU 291 lone 1 66 - 2 - QB ALA 55 - HA GLU 91 lone 1 66 - 2 - HB3 ARG 52 - HA ARG 278 lone 1 46 - 2 - QB ALA 57 - HA ARG 278 lone 1 34 - 3 - QB ALA 57 - HA GLU 91 lone 1 43 - 2 - QB ALA 57 - HA ARG 78 lone 1 34 - 3 - HB3 ARG 52 - HA ARG 78 lone 1 46 - 2 - QB ALA 57 - HA GLU 291 lone 1 43 - 2 - HG2 LYS 77 - HA GLU 291 lone 1 68 - 1 - HG2 LYS 77 - HA GLU 91 lone 1 68 - 1 - HB2 LEU 79 - HA GLU 291 lone 1 41 - 2 - HB2 LEU 79 - HA GLU 91 lone 1 41 - 2 - HB3 ARG 52 - HA GLN 281 lone 1 43 - 1 - HB3 ARG 52 - HA GLN 81 lone 1 43 - 1 - HB3 ARG 52 - HA GLU 291 lone 0 58 - 1 - HB3 ARG 52 - HA GLU 91 lone 0 58 - 1 - Peak 1459 from c13no.peaks (4.13, 3.46, 43.16 ppm; 3.80 A): 4 out of 20 assignments used, quality = 0.74: * HA ARG 78 + HD2 ARG 78 OK 42 68 - 61 - 5.3=36, 2522/1.8=9, 3.0/2199=7, 1458/3.0=7...(10) HA ARG 78 + HD2 ARG 278 OK 41 68 - 60 - 2521=17, 3.8/1465=9, 2522/1.8=8, 3.8/1297=8...(18) HA LYS 80 + HD2 ARG 278 OK 13 72 - 18 - ~551=3, 1460/1.8=2, 1739/3.0=2, 8.2/2521=2...(9) HA LYS 80 + HD2 ARG 78 OK 13 72 - 17 - ~551=3, 1460/1.8=2, 8.2/2521=2, 1739/3.0=2...(8) HA ALA 55 - HD2 ARG 278 poor 9 73 - 12 - 2.1/2304=3, 1460/1.8=2, ~2302=1, 1739/3.0=1 HA ALA 55 - HD2 ARG 78 poor 9 73 - 11 - 2.1/2304=3, 1460/1.8=2, ~2302=1, 1739/3.0=1 HA LEU 54 - HD2 ARG 278 poor 8 74 - 11 - 3.9/1733=2, 5.0/2304=2, 1460/1.8=1 HA LEU 54 - HD2 ARG 78 poor 8 74 - 10 - 3.9/1733=2, 5.0/2304=1, 1460/1.8=1 HA GLU 91 - HD2 ARG 278 lone 7 71 - 10 - 2521=3, 2522/1.8=2 HA GLU 91 - HD2 ARG 78 lone 7 71 - 10 - 2521=3, 2522/1.8=2 HA HIS 75 - HD2 ARG 278 poor 7 47 - 15 - 2570/3.0=3, ~530=2, 2.9/2199=1, 1460/1.8=1...(7) HA HIS 75 - HD2 ARG 78 poor 7 47 - 14 - 2570/3.0=3, ~530=2, 2.9/2199=1, 1460/1.8=1...(6) HA GLN 81 - HD2 ARG 278 lone 5 66 - 8 - 2521=3, 2522/1.8=1 HA GLN 81 - HD2 ARG 78 lone 5 66 - 8 - 2521=3, 2522/1.8=1 HB THR 64 - HD2 ARG 278 lone 2 73 - 2 - HB THR 64 - HD2 ARG 78 lone 2 73 - 2 - HB THR 68 - HD2 ARG 78 lone 1 73 - 2 - HB THR 68 - HD2 ARG 278 lone 1 73 - 2 - HA LEU 50 - HD2 ARG 278 lone 1 54 - 1 - HA LEU 50 - HD2 ARG 78 lone 1 54 - 1 - Peak 1460 from c13no.peaks (4.13, 3.20, 43.16 ppm; 3.92 A): 4 out of 20 assignments used, quality = 0.75: * HA ARG 78 + HD3 ARG 78 OK 45 68 - 66 - 5.3=39, 2521/1.8=15, 1458/3.0=7, ~2199=6...(10) HA ARG 78 + HD3 ARG 278 OK 41 68 - 59 - 2521/1.8=14, 2522=10, 3.8/1737=6, 3.8/1736=5...(19) HA LYS 80 + HD3 ARG 278 OK 12 72 - 17 - ~551=3, 1459/1.8=3, 1739/3.0=2, 584/6.2=2...(7) HA LYS 80 + HD3 ARG 78 OK 12 72 - 16 - ~551=3, 1459/1.8=3, 1739/3.0=2, 584/6.2=2...(6) HA ALA 55 - HD3 ARG 278 poor 9 73 - 12 - ~2304=2, 1459/1.8=2, 2.1/1736=2, 1739/3.0=1 HA ALA 55 - HD3 ARG 78 poor 9 73 - 12 - ~2304=2, 1459/1.8=2, 2.1/1736=2, 1739/3.0=1 HA LEU 54 - HD3 ARG 278 poor 8 74 - 11 - 3.9/1735=2, 1459/1.8=2 HA LEU 54 - HD3 ARG 78 poor 8 74 - 10 - 3.9/1735=2, 1459/1.8=2 HA GLU 91 - HD3 ARG 278 poor 7 71 - 10 - 2521/1.8=3, 2522=2 HA GLU 91 - HD3 ARG 78 poor 7 71 - 10 - 2521/1.8=3, 2522=2 HA HIS 75 - HD3 ARG 278 poor 7 47 - 15 - 2570/3.0=3, ~530=2, 1459/1.8=1, 1739/3.0=1...(8) HA HIS 75 - HD3 ARG 78 poor 7 47 - 14 - 2570/3.0=3, ~530=2, 1459/1.8=1, 1739/3.0=1...(7) HA GLN 81 - HD3 ARG 278 lone 5 66 - 8 - 2521/1.8=2, 2522=1 HA GLN 81 - HD3 ARG 78 lone 5 66 - 8 - 2521/1.8=2, 2522=1 HB THR 64 - HD3 ARG 78 lone 2 73 - 2 - HB THR 64 - HD3 ARG 278 lone 2 73 - 2 - HB THR 68 - HD3 ARG 78 lone 2 73 - 2 - HB THR 68 - HD3 ARG 278 lone 2 73 - 2 - HA LEU 50 - HD3 ARG 278 lone 1 54 - 2 - HA LEU 50 - HD3 ARG 78 lone 1 54 - 2 - Peak 1461 from c13no.peaks (3.20, 3.20, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.74: * HD3 ARG 78 + HD3 ARG 78 OK 74 74 - 100 Peak 1462 from c13no.peaks (2.02, 3.46, 43.16 ppm; 3.98 A): 4 out of 16 assignments used, quality = 0.92: * HG3 ARG 78 + HD2 ARG 78 OK 72 72 - 100 - 3.0=100 HG3 ARG 78 + HD2 ARG 278 OK 52 72 - 72 - 1.8/1465=14, 1297=13, 1737/1.8=9, 3.8/2521=9...(21) HB2 GLU 85 + HD2 ARG 278 OK 22 74 - 30 - 1463/1.8=9, 2336/6.4=4, 1457/5.3=4, 1.8/2195=4...(9) HB2 GLU 85 + HD2 ARG 78 OK 21 74 - 29 - 1463/1.8=9, 2336/6.3=5, 1457/5.3=4, 1.8/2195=4...(8) HG3 PRO 46 - HD2 ARG 78 lone 6 70 - 9 - ~1740=2, ~1298=1, 1737/1.8=1, 1729/3.0=1 HG3 PRO 46 - HD2 ARG 278 lone 6 70 - 9 - ~1740=2, ~1298=2, 1737/1.8=1, 1729/3.0=1 HG2 PRO 37 - HD2 ARG 278 lone 6 73 - 8 - 7.9/2304=2, 1297=2 HB3 GLU 91 - HD2 ARG 278 lone 6 71 - 8 - 3.0/2521=2 HG2 PRO 37 - HD2 ARG 78 lone 6 73 - 8 - 7.9/2304=2, 1297=2 HB3 GLU 91 - HD2 ARG 78 lone 6 71 - 8 - 3.0/2521=2 HG3 PRO 43 - HD2 ARG 78 lone 4 74 - 6 - HG3 PRO 43 - HD2 ARG 278 lone 4 74 - 5 - HB3 PRO 43 - HD2 ARG 78 lone 4 73 - 5 - HB3 PRO 43 - HD2 ARG 278 lone 4 73 - 5 - HB3 GLU 90 - HD2 ARG 78 lone 2 73 - 2 - HB3 GLU 90 - HD2 ARG 278 lone 2 73 - 2 - Peak 1463 from c13no.peaks (3.20, 2.02, 29.57 ppm; 5.23 A): 2 out of 8 assignments used, quality = 0.66: HD3 ARG 78 + HB2 GLU 85 OK 41 100 - 42 - 6.3/2336=9, 5.3/1457=7, 6.2/2337=6, 1.8/1462=5...(11) HD3 ARG 78 + HB2 GLU 285 OK 41 100 - 41 - 6.3/2336=9, 5.3/1457=7, 6.2/2337=6, 1.8/1462=5...(11) HD3 PRO 46 - HB2 GLU 285 lone 5 99 - 5 - HD3 PRO 46 - HB2 GLU 85 lone 5 99 - 5 - HD3 ARG 94 - HB2 GLU 85 lone 2 99 - 2 - HD3 ARG 94 - HB2 GLU 285 lone 2 99 - 2 - HD3 ARG 58 - HB2 GLU 85 lone 1 73 - 1 - HD3 ARG 58 - HB2 GLU 285 lone 1 73 - 1 - Peak 1465 from c13no.peaks (3.46, 1.44, 27.02 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HG2 ARG 78 OK 98 98 - 100 - 3.0=100 HD2 ARG 78 + HG2 ARG 278 OK 75 98 - 77 - 1297/1.8=14, 1.8/1740=12, 2521/3.9=10, 1732=9...(21) Peak 1466 from c13no.peaks (1.44, 1.44, 27.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * HG2 ARG 78 + HG2 ARG 78 OK 97 97 - 100 Peak 1467 from c13no.peaks (4.13, 4.13, 58.69 ppm; diagonal): 1 out of 1 assignment used, quality = 0.84: * HA LYS 80 + HA LYS 80 OK 84 84 - 100 Peak 1468 from c13no.peaks (2.99, 2.98, 42.51 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 HE3 LYS 67 + HE3 LYS 67 OK 86 86 - 100 HE3 LYS 76 + HE3 LYS 76 OK 58 58 - 100 Peak 1472 from c13no.peaks (4.15, 2.25, 29.01 ppm; 3.53 A): 8 out of 20 assignments used, quality = 0.94: * HA GLN 81 + HB3 GLN 81 OK 77 77 - 100 - 3.0=100 HA GLN 81 + HB3 GLN 281 OK 38 77 - 50 - 2590=9, 3.9/589=7, 2.9/508=6, 586/3.0=5...(19) HA LYS 80 + HB3 GLN 81 OK 19 52 - 36 - 6.1=19, 3.6/508=12, 6.9/537=2, 586/3.0=2 HA GLU 93 + HB3 GLN 281 OK 16 63 - 26 - 3.0/299=9, 2590=4, ~298=3, 6.3/53=3...(8) HA GLU 93 + HB3 GLN 81 OK 16 63 - 25 - 3.0/299=9, 2590=4, ~298=3, 6.3/53=3...(8) HA GLU 91 + HB3 GLN 281 OK 13 73 - 18 - 3.6/53=7, 2589=4, 6.8/299=3 HA GLU 91 + HB3 GLN 81 OK 13 73 - 18 - 3.6/53=7, 2589=4, 6.8/299=3 HA LYS 80 + HB3 GLN 281 OK 12 52 - 23 - 3.6/508=5, 2580/3.9=5, 5.3/2589=2, 7.3/736=2...(8) HA ARG 78 - HB3 GLN 281 lone 3 44 - 6 - 2589=1 HB THR 64 - HB3 GLN 281 lone 3 60 - 4 - 2305/3.9=1 HB THR 64 - HB3 GLN 81 lone 3 60 - 4 - 2305/3.9=1 HA ARG 78 - HB3 GLN 81 lone 3 44 - 6 - 2589=1 HA LEU 54 - HB3 GLN 281 lone 3 61 - 4 - HA ALA 55 - HB3 GLN 281 lone 3 66 - 4 - HA LEU 54 - HB3 GLN 81 lone 2 61 - 4 - HA ALA 55 - HB3 GLN 81 lone 2 66 - 3 - HA LEU 50 - HB3 GLN 281 lone 2 78 - 2 - HA LEU 50 - HB3 GLN 81 lone 2 78 - 2 - HB THR 68 - HB3 GLN 81 lone 2 60 - 3 - HB THR 68 - HB3 GLN 281 lone 2 60 - 3 - Peak 1473 from c13no.peaks (4.40, 4.40, 59.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA SER 83 + HA SER 83 OK 99 99 - 100 Peak 1474 from c13no.peaks (2.02, 2.02, 27.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + HG2 PRO 37 OK 100 100 - 100 HG3 ARG 78 + HG3 ARG 78 OK 99 99 - 100 Peak 1475 from c13no.peaks (4.45, 4.45, 58.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 41 + HA PHE 41 OK 99 99 - 100 HA SER 88 + HA SER 88 OK 48 48 - 100 Peak 1476 from c13no.peaks (3.07, 3.07, 40.32 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: * HB3 PHE 41 + HB3 PHE 41 OK 63 63 - 100 Peak 1477 from c13no.peaks (4.63, 4.63, 53.76 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1479 from c13no.peaks (3.29, 2.69, 29.89 ppm; 3.54 A): 2 out of 2 assignments used, quality = 0.93: * HB2 HIS 51 + HB3 HIS 51 OK 84 84 - 100 - 1.8=100 HB2 HIS 51 + HB3 HIS 251 OK 53 84 - 63 - 1481=17, ~1481=9, 430/3.8=8, 1482/3.0=7...(15) Peak 1480 from c13no.peaks (3.29, 3.29, 29.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.84: * HB2 HIS 51 + HB2 HIS 51 OK 84 84 - 100 Peak 1481 from c13no.peaks (2.68, 3.29, 29.89 ppm; 3.45 A): 2 out of 4 assignments used, quality = 0.76: * HB3 HIS 51 + HB2 HIS 51 OK 61 61 - 100 - 1.8=100 HB3 HIS 51 + HB2 HIS 251 OK 37 61 - 61 - 1479=16, ~1479=9, 4.0/430=7, 432/3.8=7...(14) HG3 MET 98 - HB2 HIS 251 lone 0 57 - 1 - HG3 MET 98 - HB2 HIS 51 lone 0 57 - 1 - Peak 1482 from c13no.peaks (4.88, 3.29, 29.89 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.92: * HA HIS 51 + HB2 HIS 51 OK 78 78 - 100 - 3.0=100 HA HIS 51 + HB2 HIS 251 OK 61 78 - 77 - 3.0/430=15, 3.0/1479=15, 1386/1.8=14, 3.6/1570=11...(16) HA ASP 42 - HB2 HIS 251 lone 7 85 - 8 - 1386/1.8=2, 435/3.8=2, ~502=1, 736/4.2=1 HA ASP 42 - HB2 HIS 51 lone 7 85 - 8 - 1386/1.8=2, 435/4.0=1, ~502=1 HA ASP 36 - HB2 HIS 251 lone 3 83 - 4 - HA ASP 36 - HB2 HIS 51 lone 3 83 - 4 - Peak 1483 from c13no.peaks (6.96, 3.29, 29.89 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.89: * HD2 HIS 51 + HB2 HIS 51 OK 78 78 - 100 - 4.0=100 HD2 HIS 51 + HB2 HIS 251 OK 49 78 - 62 - 191=16, 192/1.8=15, 433/3.8=13, 4.0/1479=13...(11) HD22 ASN 38 - HB2 HIS 251 lone 2 84 - 2 - HD22 ASN 38 - HB2 HIS 51 lone 2 84 - 2 - Peak 1484 from c13no.peaks (8.79, 3.29, 29.89 ppm; 4.52 A): 2 out of 6 assignments used, quality = 0.96: * H HIS 51 + HB2 HIS 51 OK 86 86 - 100 - 4.0=100 H HIS 51 + HB2 HIS 251 OK 70 86 - 81 - 430=21, 432/1.8=18, 4.0/1479=13, 433/4.0=12...(20) H ILE 61 - HB2 HIS 51 OK 26 86 - 31 - 750/4.3=6, 1486/1.8=5, 283/4.0=4, 2137/5.9=3...(12) H ILE 61 - HB2 HIS 251 OK 26 86 - 31 - 750/4.2=7, 1486/1.8=5, 283/4.0=3, 1666/6.8=2...(12) H ASN 65 - HB2 HIS 251 OK 13 65 - 19 - 7.3/2703=5, 7.3/2705=4, 8.4/2482=4, 1486/1.8=2 H ASN 65 - HB2 HIS 51 OK 12 65 - 19 - 7.3/2703=5, 8.4/2482=4, 7.3/2705=4, 1486/1.8=2 Peak 1485 from c13no.peaks (6.96, 2.69, 29.89 ppm; 5.22 A): 2 out of 4 assignments used, quality = 0.89: * HD2 HIS 51 + HB3 HIS 51 OK 77 77 - 100 - 4.0=100 HD2 HIS 51 + HB3 HIS 251 OK 52 77 - 68 - 1483/1.8=17, 433/3.8=16, 4.0/1479=16, 192=15...(11) HD22 ASN 38 - HB3 HIS 251 lone 3 82 - 3 - HD22 ASN 38 - HB3 HIS 51 lone 3 82 - 3 - Peak 1486 from c13no.peaks (8.79, 2.69, 29.89 ppm; 4.79 A): 2 out of 6 assignments used, quality = 0.95: * H HIS 51 + HB3 HIS 51 OK 84 84 - 100 - 4.0=100 H HIS 51 + HB3 HIS 251 OK 70 84 - 84 - 430/1.8=20, 432=19, 4.0/1479=14, 433/4.0=14...(22) H ILE 61 - HB3 HIS 51 OK 34 84 - 41 - 750/4.3=7, 7.3/821=6, 1484/1.8=5, 283/4.0=4...(16) H ILE 61 - HB3 HIS 251 OK 34 84 - 41 - 750/4.2=8, 7.3/821=6, 1484/1.8=5, 283/4.0=3...(16) H ASN 65 - HB3 HIS 251 OK 13 63 - 21 - 7.5/2707=6, 8.4/1896=4, 1484/1.8=2, 1012/4.2=2 H ASN 65 - HB3 HIS 51 OK 13 63 - 21 - 7.5/2707=6, 8.4/1896=4, 1484/1.8=2, 1012/4.3=1 Peak 1487 from c13no.peaks (4.72, 3.28, 29.24 ppm; 3.96 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1488 from c13no.peaks (4.72, 3.16, 29.24 ppm; 3.81 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1489 from c13no.peaks (3.17, 3.16, 29.24 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1490 from c13no.peaks (3.17, 3.28, 29.24 ppm; 2.47 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1491 from c13no.peaks (3.28, 3.28, 29.24 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1492 from c13no.peaks (3.28, 3.16, 29.24 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1493 from c13no.peaks (7.26, 3.28, 29.24 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1494 from c13no.peaks (8.25, 3.28, 29.24 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1495 from c13no.peaks (8.43, 3.28, 29.24 ppm; 4.89 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1496 from c13no.peaks (7.27, 3.16, 29.24 ppm; 4.97 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1497 from c13no.peaks (8.25, 3.16, 29.24 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1498 from c13no.peaks (8.43, 3.16, 29.24 ppm; 4.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1499 from c13no.peaks (8.53, 2.10, 28.99 ppm; 4.28 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1500 from c13no.peaks (8.53, 2.06, 28.99 ppm; 4.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1501 from c13no.peaks (4.23, 2.06, 28.99 ppm; 3.88 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1502 from c13no.peaks (2.10, 2.10, 28.99 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1503 from c13no.peaks (2.06, 2.06, 28.99 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1504 from c13no.peaks (1.87, 3.81, 57.10 ppm; 4.46 A): 10 out of 20 assignments used, quality = 0.95: HB3 ARG 71 + HA PHE 70 OK 47 75 - 63 - 6.1=38, 6.6/1512=9, 635/3.6=6, 1507/3.0=5...(13) HB3 ARG 71 + HA PHE 270 OK 41 75 - 54 - 2378/3.6=14, 3.8/1513=12, 6.6/1512=6, 1507/2.9=4...(17) HG3 ARG 71 + HA PHE 70 OK 27 49 - 55 - 7.2=24, 1603/3.6=14, 7.4/1512=7, 1600/6.1=4...(12) HG3 ARG 71 + HA PHE 270 OK 25 49 - 52 - 1603/3.6=13, 4.9/1513=9, 753/5.4=6, 2612/6.0=5...(17) HB3 LEU 66 + HA PHE 270 OK 24 76 - 32 - 1507/2.9=4, ~2656=3, 3.0/1647=3, 3.1/1648=3...(12) HB3 LEU 66 + HA PHE 70 OK 23 76 - 31 - 1507/3.0=4, ~2656=3, 3.0/1647=3, 3.1/1648=3...(12) HB3 LYS 67 + HA PHE 270 OK 16 45 - 36 - ~2189=6, ~1985=6, 7.7/1514=3, 2453/2.9=3...(15) HB3 LYS 67 + HA PHE 70 OK 15 45 - 34 - ~2189=6, ~1985=6, 7.7/1514=4, 2453/3.0=3...(14) HB3 HIS 75 + HA PHE 270 OK 15 56 - 27 - 4.0/2456=12, 1.8/1505=5, ~1506=3, 1507/2.9=3 * HB3 HIS 75 + HA PHE 70 OK 14 56 - 25 - 4.0/2456=12, 1.8/1505=5, ~1506=3, 1507/3.0=3 HB3 LEU 54 - HA PHE 270 lone 3 70 - 5 - HB3 LEU 54 - HA PHE 70 lone 3 70 - 4 - HB2 ARG 78 - HA PHE 270 lone 2 52 - 5 - 7.3/1514=2 HB2 ARG 78 - HA PHE 70 lone 2 52 - 4 - 7.3/1514=1 HB3 ARG 94 - HA PHE 270 lone 2 76 - 3 - HB2 GLU 40 - HA PHE 270 lone 2 41 - 5 - 6.6/2455=3 HB2 GLU 40 - HA PHE 70 lone 2 41 - 5 - 6.6/2455=3 HB3 ARG 94 - HA PHE 70 lone 2 76 - 3 - HB VAL 102 - HA PHE 270 lone 1 54 - 1 - HB VAL 102 - HA PHE 70 lone 1 54 - 1 - Peak 1505 from c13no.peaks (2.98, 3.81, 57.10 ppm; 4.29 A): 4 out of 22 assignments used, quality = 0.72: HB3 HIS 69 + HA PHE 70 OK 35 54 - 63 - 6.1=35, 4.0/2454=11, 4.0/1514=9, 1506/3.0=7...(10) HB3 HIS 69 + HA PHE 270 OK 32 54 - 59 - 4.0/2454=11, 4.0/1514=8, 1506/2.9=7, 4.5/1515=6...(17) HB2 HIS 75 + HA PHE 270 OK 22 73 - 30 - 4.0/2456=12, 1506/2.9=4, 2619=3, 1.8/1504=2...(7) HB2 HIS 75 + HA PHE 70 OK 21 73 - 29 - 4.0/2456=11, 1506/3.0=4, 2619=3, 1.8/1504=2...(7) HB2 TYR 59 - HA PHE 270 poor 10 54 - 18 - 4.4/1518=10, 1506/2.9=1 HG SER 63 - HA PHE 270 poor 9 73 - 13 - ~249=2, ~1972=1, 5.6/1515=1, ~1968=1...(6) HB2 TYR 59 - HA PHE 70 poor 9 54 - 16 - 4.4/1518=9 HG SER 63 - HA PHE 70 poor 9 73 - 12 - ~249=1, ~1972=1, ~1968=1, 5.6/1515=1 HE3 LYS 67 - HA PHE 270 poor 8 76 - 11 - 1506/2.9=2, 4.9/1504=1 HE3 LYS 67 - HA PHE 70 poor 8 76 - 10 - 1506/3.0=2, 4.9/1504=1 HE3 LYS 76 - HA PHE 270 lone 4 72 - 5 - HE3 LYS 76 - HA PHE 70 lone 3 72 - 5 - HE3 LYS 80 - HA PHE 270 lone 3 71 - 4 - 7.1/1514=2 HE3 LYS 80 - HA PHE 70 lone 3 71 - 4 - 7.1/1514=1 HD2 ARG 52 - HA PHE 270 lone 3 72 - 3 - HD2 ARG 52 - HA PHE 70 lone 2 72 - 3 - HD2 ARG 94 - HA PHE 270 lone 2 72 - 2 - HD2 ARG 94 - HA PHE 70 lone 2 72 - 2 - HD2 ARG 58 - HA PHE 270 lone 1 41 - 3 - HD2 ARG 58 - HA PHE 70 lone 1 41 - 3 - HD3 ARG 52 - HA PHE 270 lone 1 45 - 2 - 221/1518=1 HD3 ARG 52 - HA PHE 70 lone 1 45 - 2 - 221/1518=1 Peak 1506 from c13no.peaks (2.97, 3.11, 37.33 ppm; 3.82 A): 4 out of 20 assignments used, quality = 0.76: HB3 HIS 69 + HB3 PHE 70 OK 38 89 - 43 - 6.8=17, 4.5/1511=9, 4.0/491=8, 1505/3.0=4...(9) HB3 HIS 69 + HB3 PHE 270 OK 37 89 - 41 - 4.0/491=8, 4.5/1511=6, 1944/4.0=4, 1505/2.9=4...(15) HB2 HIS 75 + HB3 PHE 270 OK 22 98 - 23 - 4.0/201=12, 1505/2.9=3, 1.8/2453=3, 2408/201=1 HB2 HIS 75 + HB3 PHE 70 OK 22 98 - 22 - 4.0/201=12, 1505/3.0=3, 1.8/2453=3, 2408/201=1 HE3 LYS 67 - HB3 PHE 270 lone 8 94 - 9 - 6.5/2189=3, 4.9/2453=2, 1505/2.9=1 HE3 LYS 67 - HB3 PHE 70 lone 8 94 - 9 - 6.5/2189=2, 4.9/2453=2, 1505/3.0=1 HG SER 63 - HB3 PHE 270 lone 6 98 - 6 - 1505/2.9=1, 5.6/1511=1 HG SER 63 - HB3 PHE 70 lone 6 98 - 6 - 1505/3.0=1 HB2 TYR 59 - HB3 PHE 270 lone 5 89 - 6 - 1505/2.9=1 HB2 TYR 59 - HB3 PHE 70 lone 5 89 - 6 - 1505/3.0=1 HE3 LYS 76 - HB3 PHE 270 lone 4 98 - 4 - HE3 LYS 76 - HB3 PHE 70 lone 4 98 - 4 - HE3 LYS 80 - HB3 PHE 270 lone 2 84 - 3 - HE3 LYS 80 - HB3 PHE 70 lone 2 84 - 3 - HD2 ARG 52 - HB3 PHE 270 lone 2 98 - 2 - HD2 ARG 52 - HB3 PHE 70 lone 2 98 - 2 - HD2 ARG 94 - HB3 PHE 270 lone 2 98 - 2 - HD2 ARG 94 - HB3 PHE 70 lone 2 98 - 2 - HD2 ARG 58 - HB3 PHE 270 lone 1 76 - 2 - HD2 ARG 58 - HB3 PHE 70 lone 1 76 - 2 - Peak 1507 from c13no.peaks (1.88, 3.11, 37.33 ppm; 4.46 A): 6 out of 22 assignments used, quality = 0.94: HB3 ARG 71 + HB3 PHE 70 OK 49 91 - 54 - 7.1=25, 3.8/1509=16, 6.9/1511=6, 1504/3.0=5...(11) HB3 ARG 71 + HB3 PHE 270 OK 43 91 - 48 - 3.8/1509=12, 2378/4.6=10, 6.6/1508=6, 6.1/270=6...(14) HB3 LEU 66 + HB3 PHE 270 OK 38 93 - 41 - ~256=9, ~1906=8, ~172=8, 3.1/2656=5...(12) HB3 LEU 66 + HB3 PHE 70 OK 38 93 - 40 - ~256=9, ~1906=8, ~172=8, 3.1/2656=5...(12) HB3 LYS 67 + HB3 PHE 270 OK 29 83 - 35 - ~1979=10, 3.0/2189=9, 7.7/491=4, ~170=4...(11) HB3 LYS 67 + HB3 PHE 70 OK 28 83 - 34 - ~1979=10, 3.0/2189=9, 7.7/491=4, ~170=4...(10) HB3 HIS 75 - HB3 PHE 270 OK 27 92 - 29 - 4.0/201=16, 1.8/1506=6, ~1505=3, ~2619=2 HB3 HIS 75 - HB3 PHE 70 OK 26 92 - 28 - 4.0/201=16, 1.8/1506=6, ~1505=3, ~2619=2 HB3 LYS 76 - HB3 PHE 270 lone 5 72 - 7 - 8.8/201=3, 6.9/1506=2 HB3 LYS 76 - HB3 PHE 70 lone 5 72 - 6 - 8.8/201=3, 6.9/1506=2 HB2 ARG 78 - HB3 PHE 270 lone 3 89 - 4 - HB2 ARG 78 - HB3 PHE 70 lone 3 89 - 4 - HB3 LEU 54 - HB3 PHE 270 lone 3 81 - 3 - HB3 LEU 54 - HB3 PHE 70 lone 3 81 - 3 - HB3 ARG 94 - HB3 PHE 270 lone 2 94 - 2 - HB3 ARG 94 - HB3 PHE 70 lone 2 94 - 2 - HB2 GLU 40 - HB3 PHE 270 lone 1 79 - 2 - HB2 GLU 40 - HB3 PHE 70 lone 1 79 - 1 - HB VAL 102 - HB3 PHE 270 lone 1 91 - 1 - HB VAL 102 - HB3 PHE 70 lone 1 91 - 1 - HB3 GLU 85 - HB3 PHE 270 lone 1 64 - 1 - HB3 GLU 85 - HB3 PHE 70 lone 1 64 - 1 - Peak 1508 from c13no.peaks (6.55, 3.11, 37.33 ppm; 3.76 A): 2 out of 2 assignments used, quality = 0.85: * QD PHE 70 + HB3 PHE 70 OK 72 72 - 100 - 2.4=100 QD PHE 70 + HB3 PHE 270 OK 47 72 - 66 - 1512/2.9=12, 3.7/270=8, 4.3/1509=8, 270=8...(23) Peak 1509 from c13no.peaks (7.20, 3.11, 37.33 ppm; 4.29 A): 2 out of 2 assignments used, quality = 0.98: * H ARG 71 + HB3 PHE 70 OK 92 97 - 95 - 4.4=91, 239/4.1=13, 1066/7.6=5, 1603/8.0=4...(15) H ARG 71 + HB3 PHE 270 OK 72 97 - 74 - 643=17, 1513/2.9=13, 239/4.0=11, 3.6/270=11...(22) Peak 1510 from c13no.peaks (7.59, 3.11, 37.33 ppm; 4.51 A): 3 out of 6 assignments used, quality = 0.96: * QE PHE 70 + HB3 PHE 70 OK 69 69 - 100 - 4.4=100 H HIS 69 + HB3 PHE 270 OK 68 97 - 70 - 491=20, 1514/2.9=11, 487/4.0=9, 4.6/1511=9...(20) H HIS 69 + HB3 PHE 70 OK 62 97 - 63 - 7.6=21, 4.6/1511=13, 1514/3.0=12, 645/4.4=8...(14) QE PHE 70 - HB3 PHE 270 OK 42 69 - 61 - 2.2/1508=17, ~1512=10, 131/2.5=9, 6.1/1509=7...(14) H LYS 80 - HB3 PHE 270 OK 20 94 - 21 - 1514/2.9=5, 645/4.6=4, 552/7.3=2, 552/7.1=2...(9) H LYS 80 - HB3 PHE 70 OK 19 94 - 21 - 1514/3.0=4, 645/4.4=4, 552/8.0=2, 2458/6.0=2...(9) Peak 1511 from c13no.peaks (7.92, 3.11, 37.33 ppm; 3.75 A): 2 out of 8 assignments used, quality = 0.94: * H PHE 70 + HB3 PHE 70 OK 85 96 - 89 - 4.1=79, 243/2.4=13, ~1512=9, 4.6/1509=9...(12) H PHE 70 + HB3 PHE 270 OK 60 96 - 62 - 237=12, 3.0/270=10, 243/2.5=9, 4.4/1508=8...(17) H THR 64 - HB3 PHE 270 OK 14 92 - 15 - 237=3, 243/2.5=2, 1515/2.9=2, 239/4.6=1 H THR 64 - HB3 PHE 70 OK 13 92 - 14 - 237=3, 243/2.4=3, 1515/3.0=2, 239/4.4=2 H GLY 49 - HB3 PHE 270 lone 3 95 - 3 - H GLY 49 - HB3 PHE 70 lone 3 95 - 3 - H GLN 81 - HB3 PHE 270 lone 2 54 - 3 - 4.6/1510=1 H GLN 81 - HB3 PHE 70 lone 2 54 - 3 - 4.6/1510=1 Peak 1512 from c13no.peaks (6.55, 3.81, 57.10 ppm; 3.43 A): 2 out of 2 assignments used, quality = 0.59: * QD PHE 70 + HA PHE 70 OK 43 51 - 86 - 3.7=78, 243/3.0=10, ~1511=5, ~237=5...(12) QD PHE 70 + HA PHE 270 OK 27 51 - 54 - 1508/2.9=10, 2.4/270=10, 243/2.9=7, 4.3/1513=6...(19) Peak 1513 from c13no.peaks (7.20, 3.81, 57.10 ppm; 4.65 A): 2 out of 2 assignments used, quality = 0.90: * H ARG 71 + HA PHE 70 OK 75 75 - 100 - 3.6=100 H ARG 71 + HA PHE 270 OK 61 75 - 82 - 239/2.9=16, 1509/2.9=16, 4.3/1512=13, 4.4/270=10...(25) Peak 1514 from c13no.peaks (7.60, 3.81, 57.10 ppm; 4.43 A): 4 out of 4 assignments used, quality = 0.80: H HIS 69 + HA PHE 70 OK 47 67 - 70 - 6.4=33, 487/3.0=12, 491/3.0=10, 645/3.6=10...(11) H HIS 69 + HA PHE 270 OK 44 67 - 66 - 491/2.9=11, 645/3.6=10, 487/2.9=10, 5.6/2454=8...(20) H LYS 80 + HA PHE 270 OK 18 76 - 24 - 645/3.6=4, 552/7.1=2, 552/6.0=2, 1510/2.9=2...(9) H LYS 80 + HA PHE 70 OK 17 76 - 22 - 645/3.6=4, 552/7.2=2, 552/6.1=2, 1510/3.0=2...(9) Reference assignment not found: QE PHE 70 - HA PHE 70 Peak 1515 from c13no.peaks (7.92, 3.81, 57.10 ppm; 4.45 A): 4 out of 8 assignments used, quality = 0.87: * H PHE 70 + HA PHE 70 OK 66 66 - 100 - 3.0=100 H PHE 70 + HA PHE 270 OK 48 66 - 72 - 1511/2.9=12, 4.4/1512=11, 239/3.6=11, 4.1/270=10...(22) H THR 64 + HA PHE 270 OK 14 58 - 24 - 7.6/2455=3, 1511/2.9=3, 239/3.6=2, 243/3.7=2...(8) H THR 64 + HA PHE 70 OK 13 58 - 22 - 7.6/2455=3, 1511/3.0=3, 239/3.6=2, 243/3.7=2...(7) H GLY 49 - HA PHE 270 lone 6 63 - 9 - 864=1 H GLY 49 - HA PHE 70 lone 6 63 - 9 - 864=1 H GLN 81 - HA PHE 270 lone 4 51 - 7 - 4.6/1514=3 H GLN 81 - HA PHE 70 lone 3 51 - 7 - 4.6/1514=3 Peak 1517 from c13no.peaks (6.43, 3.81, 57.10 ppm; 5.00 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1518 from c13no.peaks (6.68, 3.81, 57.10 ppm; 4.95 A): 0 out of 2 assignments used, low quality = 0.00: QE TYR 59 - HA PHE 270 lone 3 61 - 5 - 4.4/1505=2 QE TYR 59 - HA PHE 70 lone 3 61 - 5 - 4.4/1505=1 Peak 1519 from c13no.peaks (1.52, 1.34, 36.36 ppm; 3.72 A): 2 out of 4 assignments used, quality = 0.91: * HG2 ARG 58 + HB3 ARG 58 OK 75 75 - 100 - 3.0=100 HG2 ARG 58 + HB3 ARG 258 OK 64 75 - 85 - 1520/1.8=16, 2609/2.9=11, 2369=10, 657/3.6=9...(36) HG2 LYS 76 - HB3 ARG 258 lone 1 60 - 1 - HG2 LYS 76 - HB3 ARG 58 lone 1 60 - 1 - Peak 1520 from c13no.peaks (1.52, 0.97, 36.36 ppm; 3.91 A): 2 out of 4 assignments used, quality = 0.94: * HG2 ARG 58 + HB2 ARG 58 OK 79 79 - 100 - 3.0=100 HG2 ARG 58 + HB2 ARG 258 OK 69 79 - 87 - 1519/1.8=18, 2609/2.9=12, 657/3.6=10, 2122/3.6=10...(35) HG2 LYS 76 - HB2 ARG 258 lone 1 64 - 2 - HG2 LYS 76 - HB2 ARG 58 lone 1 64 - 2 - Peak 1521 from c13no.peaks (2.64, 1.34, 36.36 ppm; 5.00 A): 3 out of 4 assignments used, quality = 0.80: HB2 CYS 56 + HB3 ARG 258 OK 54 75 - 72 - 1522/1.8=16, 2479/2.9=14, 1.8/2022=11, 656/3.6=11...(18) * HB2 CYS 56 + HB3 ARG 58 OK 50 75 - 68 - 1522/1.8=15, 2479/3.0=13, 656/4.0=10, 2019=10...(14) HG3 MET 98 + HB3 ARG 258 OK 11 67 - 17 - 1522/1.8=4, 656/3.6=3, 2479/2.9=3, 3.9/1394=2 HG3 MET 98 - HB3 ARG 58 poor 10 67 - 14 - 1522/1.8=3, 2479/3.0=3, 656/4.0=3, 3.9/1394=2 Peak 1522 from c13no.peaks (2.64, 0.97, 36.36 ppm; 5.24 A): 4 out of 4 assignments used, quality = 0.84: HB2 CYS 56 + HB2 ARG 258 OK 57 79 - 72 - 1521/1.8=18, 2479/2.9=15, 656/3.6=12, ~2021=11...(16) * HB2 CYS 56 + HB2 ARG 58 OK 52 79 - 66 - 1521/1.8=17, 2479/3.0=14, 656/4.0=11, ~2021=10...(14) HG3 MET 98 + HB2 ARG 258 OK 13 72 - 18 - 1521/1.8=4, 656/3.6=4, 2479/2.9=3, 3.9/1393=2 HG3 MET 98 + HB2 ARG 58 OK 11 72 - 15 - 1521/1.8=3, 2479/3.0=3, 656/4.0=3, 3.9/1393=2 Peak 1523 from c13no.peaks (6.75, 1.34, 36.36 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.55: QE PHE 60 + HB3 ARG 258 OK 34 48 - 70 - 2475/1.8=20, 2.2/1529=17, 663/3.6=16, ~1530=13...(19) * QE PHE 60 + HB3 ARG 58 OK 32 48 - 68 - 2475/1.8=20, 2.2/2476=16, 663/4.0=14, ~1530=12...(19) Peak 1524 from c13no.peaks (7.27, 1.34, 36.36 ppm; 4.76 A): 2 out of 8 assignments used, quality = 0.85: * H ARG 58 + HB3 ARG 58 OK 66 66 - 100 - 4.0=100 H ARG 58 + HB3 ARG 258 OK 54 66 - 82 - 657/2.9=17, 5.0/1519=12, 1527/1.8=12, 651/2.9=10...(26) H LEU 50 - HB3 ARG 58 poor 9 62 - 14 - 1527/1.8=3, 1527/4.4=2, 470/7.0=1, 2147/6.0=1 H LEU 50 - HB3 ARG 258 poor 9 62 - 14 - 1527/1.8=3, 1527/4.3=2, 2147/5.8=1, 470/7.1=1 QE PHE 41 - HB3 ARG 258 lone 4 46 - 10 - 126/1523=2, 1527/1.8=2, 1527/4.3=1, ~1527=1 QE PHE 41 - HB3 ARG 58 lone 4 46 - 10 - 126/1523=2, 1527/1.8=2, 1527/4.4=1, ~1527=1 HZ PHE 41 - HB3 ARG 258 lone 4 51 - 8 - 1527/1.8=2, ~1527=1, 1527/4.3=1 HZ PHE 41 - HB3 ARG 58 lone 4 51 - 8 - 1527/1.8=2, ~1527=1, 1527/4.4=1 Peak 1525 from c13no.peaks (8.34, 1.34, 36.36 ppm; 4.34 A): 4 out of 6 assignments used, quality = 0.91: * H TYR 59 + HB3 ARG 58 OK 74 75 - 98 - 4.4=95, 817/3.0=16, 811/3.0=14, 816/1.8=14...(15) H TYR 59 + HB3 ARG 258 OK 55 75 - 74 - 817/2.9=13, 4.9/1519=11, 816/1.8=10, 1532=9...(20) H SER 63 + HB3 ARG 258 OK 16 74 - 21 - 1528/1.8=3, 660/3.6=2, 2362/2.9=2, 1920/2.9=2...(7) H SER 63 + HB3 ARG 58 OK 14 74 - 19 - 1528/1.8=2, 660/4.0=2, 2362/3.0=2, 1920/3.0=2...(6) HE1 HIS 69 - HB3 ARG 258 poor 9 66 - 14 - 48/2476=2, 1528/1.8=2, 2362/2.9=2, 1920/2.9=1...(8) HE1 HIS 69 - HB3 ARG 58 poor 9 66 - 13 - 48/2476=2, 1528/1.8=2, 2362/3.0=1, 1920/3.0=1...(6) Peak 1526 from c13no.peaks (6.76, 0.97, 36.36 ppm; 4.99 A): 0 out of 2 assignments used, low quality = 0.31: QE TYR 87 - HB2 ARG 258 OK 17 47 - 37 - 2.2/82=14, 239=13, 232/3.0=13 QE TYR 87 - HB2 ARG 58 OK 17 47 - 36 - 2.2/82=14, 239=13, 232/3.0=13 Peak 1527 from c13no.peaks (7.28, 0.97, 36.36 ppm; 4.69 A): 4 out of 8 assignments used, quality = 0.83: * H ARG 58 + HB2 ARG 58 OK 59 59 - 100 - 4.0=100 H ARG 58 + HB2 ARG 258 OK 48 59 - 81 - 657/2.9=16, 1524/1.8=13, 5.0/1520=12, 654=11...(25) H LEU 50 + HB2 ARG 58 OK 10 75 - 14 - 1527/4.4=2, 1524/1.8=2, 470/7.0=1, 2147/6.0=1 H LEU 50 + HB2 ARG 258 OK 10 75 - 13 - 1527/4.3=2, 1524/1.8=2, 470/7.1=1, 2147/5.8=1 QE PHE 41 - HB2 ARG 258 poor 7 63 - 12 - 126/2475=3, 126/277=2, 1527/4.3=1, 4.4/1610=1 QE PHE 41 - HB2 ARG 58 poor 7 63 - 12 - 126/2475=2, 126/277=2, 4.4/1610=1, 1527/4.4=1 HZ PHE 41 - HB2 ARG 258 lone 6 68 - 9 - 1527/4.3=1, 1524/1.8=1 HZ PHE 41 - HB2 ARG 58 lone 6 68 - 9 - 1527/4.4=1, 1524/1.8=1 Peak 1528 from c13no.peaks (8.34, 0.97, 36.36 ppm; 5.00 A): 2 out of 6 assignments used, quality = 0.93: * H TYR 59 + HB2 ARG 58 OK 80 80 - 100 - 4.4=100 H TYR 59 + HB2 ARG 258 OK 66 80 - 83 - 817/2.9=17, 1525/1.8=15, 4.9/1520=14, 816=12...(23) H SER 63 - HB2 ARG 258 OK 18 78 - 23 - 1525/1.8=4, 660/3.6=3, 2362/2.9=3, 1920/2.9=3...(9) H SER 63 - HB2 ARG 58 OK 16 78 - 21 - 1525/1.8=4, 660/4.0=3, 2362/3.0=3, 1920/3.0=2...(7) HE1 HIS 69 - HB2 ARG 258 OK 12 71 - 17 - 1525/1.8=2, 48/1530=2, 2362/2.9=2, 1920/2.9=2...(8) HE1 HIS 69 - HB2 ARG 58 OK 11 71 - 15 - 1525/1.8=2, 48/1530=2, 2362/3.0=2, 1920/3.0=2...(7) Peak 1529 from c13no.peaks (5.90, 1.34, 36.36 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.72: HZ PHE 60 + HB3 ARG 258 OK 48 69 - 70 - 2.2/1523=22, 1530/1.8=20, ~2475=17, ~277=17...(15) HZ PHE 60 + HB3 ARG 58 OK 47 69 - 68 - 2.2/1523=21, 1530/1.8=20, ~2475=16, ~277=16...(14) Peak 1530 from c13no.peaks (5.90, 0.97, 36.36 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.69: HZ PHE 60 + HB2 ARG 258 OK 46 73 - 62 - 2.2/2475=22, 1529/1.8=21, ~1523=17, ~156=7...(11) HZ PHE 60 + HB2 ARG 58 OK 44 73 - 60 - 2.2/2475=21, 1529/1.8=21, ~1523=17, ~156=7...(11) Peak 1531 from c13no.peaks (4.17, 2.39, 36.60 ppm; 4.22 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1532 from c13no.peaks (4.28, 2.18, 36.36 ppm; 3.91 A): 5 out of 12 assignments used, quality = 0.95: * HA GLU 40 + HG3 GLU 40 OK 88 88 - 100 - 3.9=100 HA GLU 40 + HG3 GLU 240 OK 33 88 - 38 - 289=12, 3.0/1842=8, 2351/3.0=5, 3.6/1860=3...(11) HA ALA 39 + HG3 GLU 40 OK 22 64 - 34 - 6.9=18, 3.6/1842=13, 679/3.0=4, 6.9/1860=3 HA ALA 39 + HG3 GLU 240 OK 11 64 - 18 - 3.6/1842=7, 5.4/289=4, 2315/4.7=3, 679/3.0=2...(7) HA PRO 43 + HG3 GLU 40 OK 10 93 - 11 - 2351/3.0=3, 931/5.3=2, 5.9/1860=2, 119/7.9=2 HA PRO 43 - HG3 GLU 240 poor 10 93 - 11 - 2351/3.0=3, 931/5.1=2, 1612/7.3=2, 119/7.9=1 HA VAL 102 - HG3 GLU 240 lone 5 96 - 5 - 2351/3.0=1 HA VAL 102 - HG3 GLU 40 lone 5 96 - 5 - 2351/3.0=1 HA LEU 82 - HG3 GLU 240 lone 4 93 - 4 - 679/3.0=1 HA LEU 82 - HG3 GLU 40 lone 4 93 - 4 - 679/3.0=1 HA ALA 96 - HG3 GLU 240 lone 2 56 - 4 - 370/6.4=2 HA ALA 96 - HG3 GLU 40 lone 2 56 - 4 - 370/6.5=2 Peak 1533 from c13no.peaks (2.18, 2.18, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HG3 GLU 40 + HG3 GLU 40 OK 98 98 - 100 Peak 1534 from c13no.peaks (4.59, 2.05, 30.29 ppm; 4.07 A): 0 out of 12 assignments used, low quality = 0.00: HA GLU 85 - HB3 GLU 293 lone 9 95 - 9 - 335/3.0=2, 347/3.0=2 HA GLU 85 - HB3 GLU 93 lone 8 95 - 9 - 335/3.0=2, 347/3.0=2 HA GLU 85 - HB3 GLU 291 lone 6 85 - 7 - ~1457=1 HA GLU 85 - HB3 GLU 91 lone 5 85 - 6 - ~1457=1 HA TYR 87 - HB3 GLU 90 lone 5 62 - 8 - 3.6/331=3, 3.0/1813=3, 8.0/2504=1 HA TYR 87 - HB3 GLU 91 lone 5 85 - 6 - 3.0/1813=3, 3.6/331=1 HA TYR 87 - HB3 GLU 291 lone 4 85 - 4 - 3.0/1813=2 HA TYR 87 - HB3 GLU 290 lone 3 62 - 4 - 3.0/1813=2, 3.6/331=1 HA TYR 87 - HB3 GLU 93 lone 3 96 - 3 - 3.0/1813=1 HA TYR 87 - HB3 GLU 293 lone 2 96 - 2 - 3.0/1813=1 HA GLU 85 - HB3 GLU 290 lone 2 61 - 3 - HA GLU 85 - HB3 GLU 90 lone 2 61 - 3 - Peak 1535 from c13no.peaks (4.60, 2.32, 36.38 ppm; 3.94 A): 1 out of 12 assignments used, quality = 0.99: * HA GLU 85 + HG3 GLU 85 OK 99 99 - 100 - 3.9=100 HA GLU 85 - HG3 GLU 285 OK 44 99 - 45 - 347=12, 3.0/903=9, 1543/3.0=8, 1544/3.0=8...(10) HA TYR 87 - HG3 GLU 85 OK 10 93 - 11 - 2332/3.0=4, 1544/3.0=4, ~1813=2 HA GLU 85 - HG2 GLU 293 OK 10 73 - 14 - 1534/3.0=4, 347=3, 335/1.8=3, 3.0/903=2 HA GLU 85 - HG2 GLU 93 OK 10 73 - 14 - 1534/3.0=4, 347=3, 335/1.8=3, 3.0/903=2 HA TYR 87 - HG3 GLU 285 poor 10 93 - 10 - 2332/3.0=3, 1544/3.0=2, 8.1/347=1, ~1813=1 HA ASP 44 - HG3 GLU 85 lone 3 65 - 5 - 902/4.9=2 HA ASP 44 - HG3 GLU 285 lone 3 65 - 4 - 902/5.1=2 HA TYR 87 - HG2 GLU 93 lone 2 65 - 3 - 1534/3.0=1 HA TYR 87 - HG2 GLU 293 lone 2 65 - 3 - 1534/3.0=1 HA ASP 44 - HG2 GLU 93 lone 1 42 - 2 - HA ASP 44 - HG2 GLU 293 lone 1 42 - 2 - Peak 1536 from c13no.peaks (4.17, 2.30, 36.38 ppm; 3.32 A): 3 out of 20 assignments used, quality = 0.78: * HA GLU 93 + HG2 GLU 93 OK 70 90 - 77 - 3.8=67, 3.0/570=10, 3.6/180=6, 3.0/2474=5...(10) HA GLU 91 + HG2 GLU 93 OK 17 58 - 30 - 3.0/941=9, 234=5, 8.8/570=4, 50/8.2=2...(11) HA GLU 93 + HG2 GLU 293 OK 14 90 - 15 - 234=5, 3.6/180=2, 1538/3.0=1, 3.0/1841=1 HA GLU 91 - HG2 GLU 293 poor 9 58 - 16 - 3.0/941=6, 234=3, 5.3/572=1, 6.5/204=1 HA GLU 91 - HG3 GLU 285 lone 6 59 - 10 - 3.0/941=3, 6.5/204=2, 234=1 HA GLU 91 - HG3 GLU 85 lone 6 59 - 10 - 3.0/941=3, 6.5/204=2, 234=1 HA GLU 93 - HG3 GLU 285 lone 5 92 - 6 - 234=2 HA GLU 93 - HG3 GLU 85 lone 5 92 - 6 - 234=2 HA GLN 81 - HG2 GLU 293 lone 3 69 - 4 - HA GLN 81 - HG2 GLU 93 lone 3 69 - 4 - HA GLN 81 - HG3 GLU 85 lone 2 71 - 3 - HA GLN 81 - HG3 GLU 285 lone 2 71 - 2 - HA LEU 50 - HG2 GLU 293 lone 1 83 - 1 - HA LEU 50 - HG2 GLU 93 lone 1 83 - 1 - HA3 GLY 47 - HG3 GLU 285 lone 1 50 - 1 - HA3 GLY 47 - HG3 GLU 85 lone 1 50 - 1 - HA LEU 50 - HG3 GLU 285 lone 1 84 - 1 - HA LEU 50 - HG3 GLU 85 lone 1 84 - 1 - HA3 GLY 47 - HG2 GLU 293 lone 1 49 - 1 - HA3 GLY 47 - HG2 GLU 93 lone 0 49 - 1 - Peak 1537 from c13no.peaks (3.82, 2.30, 36.38 ppm; 4.72 A): 0 out of 28 assignments used, low quality = 0.00: HD2 PRO 43 - HG3 GLU 85 lone 5 66 - 7 - 2.3/763=2, 3.6/568=2 HD2 PRO 43 - HG3 GLU 285 lone 5 66 - 7 - 2.3/763=2, 3.6/568=2 HD2 PRO 43 - HG2 GLU 93 lone 4 65 - 6 - 3.6/568=1 HD2 PRO 43 - HG2 GLU 293 lone 4 65 - 5 - 3.6/568=1 HA THR 68 - HG2 GLU 293 lone 2 80 - 3 - HA THR 68 - HG2 GLU 93 lone 2 80 - 3 - HA3 GLY 99 - HG3 GLU 85 lone 1 90 - 2 - HA3 GLY 99 - HG3 GLU 285 lone 1 90 - 2 - HB2 SER 100 - HG3 GLU 85 lone 1 50 - 3 - 1.8/923=1 HA3 GLY 99 - HG2 GLU 93 lone 1 88 - 1 - HA3 GLY 99 - HG2 GLU 293 lone 1 88 - 1 - HB2 SER 100 - HG3 GLU 285 lone 1 50 - 3 - 1.8/923=1 HA3 GLY 48 - HG2 GLU 293 lone 1 88 - 1 - HA3 GLY 48 - HG2 GLU 93 lone 1 88 - 1 - HB2 SER 100 - HG2 GLU 93 lone 1 49 - 2 - 1.8/923=1 HB2 SER 100 - HG2 GLU 293 lone 1 49 - 2 - 1.8/923=1 HA3 GLY 48 - HG3 GLU 285 lone 1 89 - 1 - HA3 GLY 48 - HG3 GLU 85 lone 1 89 - 1 - HA THR 68 - HG3 GLU 285 lone 1 82 - 1 - HA THR 68 - HG3 GLU 85 lone 1 82 - 1 - HA SER 63 - HG2 GLU 293 lone 1 77 - 1 - HA SER 63 - HG2 GLU 93 lone 1 77 - 1 - HA PHE 70 - HG2 GLU 293 lone 1 67 - 1 - HA PHE 70 - HG3 GLU 285 lone 1 69 - 1 - HA PHE 70 - HG3 GLU 85 lone 1 69 - 1 - HA PHE 70 - HG2 GLU 93 lone 1 67 - 1 - HA SER 63 - HG3 GLU 85 lone 1 78 - 1 - HA SER 63 - HG3 GLU 285 lone 1 78 - 1 - Peak 1538 from c13no.peaks (4.17, 2.05, 30.29 ppm; 3.00 A): 2 out of 30 assignments used, quality = 0.98: HA GLU 93 + HB3 GLU 93 OK 96 96 - 100 - 3.0=100 * HA GLU 91 + HB3 GLU 91 OK 52 52 - 100 - 3.0=100 HA GLU 93 - HB3 GLU 91 OK 17 86 - 20 - 3.0/295=4, 50/4.6=3, 940/3.8=3, 238=3...(8) HA GLU 93 - HB3 GLU 293 OK 12 96 - 12 - 3.0/295=2, 234/3.0=2, 3.6/173=2, 238=2 HA GLU 91 - HB3 GLU 93 OK 11 62 - 18 - ~941=3, 1536/3.0=2, 6.8/295=2, 174/4.1=2...(10) HA GLU 91 - HB3 GLU 90 poor 7 36 - 20 - 6.2=11, 3.0/939=3, 3.6/51=3, 238/6.7=1 HA GLU 93 - HB3 GLU 90 poor 6 63 - 10 - 940/4.5=2, 2419/4.0=2, 3.0/295=1, 238=1 HA GLU 93 - HB3 GLU 291 lone 6 86 - 7 - 940/4.0=1, 238=1 HA GLU 91 - HB3 GLU 293 lone 5 62 - 8 - ~941=2, 1536/3.0=1 HA GLN 81 - HB3 GLU 93 lone 3 74 - 4 - 294/4.0=1 HA GLN 81 - HB3 GLU 293 lone 3 74 - 4 - 294/4.0=1 HA GLN 81 - HB3 GLU 291 lone 3 63 - 5 - 50/4.1=1 HA GLU 93 - HB3 GLU 290 lone 3 63 - 5 - 940/4.6=1 HA GLN 81 - HB3 GLU 91 lone 3 63 - 5 - HA GLU 91 - HB3 GLU 291 lone 2 52 - 3 - HA GLU 91 - HB3 GLU 290 lone 1 36 - 2 - HA LEU 50 - HB3 GLU 291 lone 1 77 - 1 - HA LEU 50 - HB3 GLU 91 lone 1 77 - 1 - HA LEU 50 - HB3 GLU 93 lone 1 88 - 1 - HA LEU 50 - HB3 GLU 293 lone 1 88 - 1 - HA3 GLY 47 - HB3 GLU 293 lone 1 57 - 1 - HA GLN 81 - HB3 GLU 290 lone 1 44 - 1 - HA GLN 81 - HB3 GLU 90 lone 1 44 - 1 - HA3 GLY 47 - HB3 GLU 291 lone 0 47 - 1 - HA3 GLY 47 - HB3 GLU 91 lone 0 47 - 1 - HA3 GLY 47 - HB3 GLU 290 lone 0 32 - 1 - HA3 GLY 47 - HB3 GLU 93 lone 0 57 - 1 - HA3 GLY 47 - HB3 GLU 90 lone 0 32 - 1 - HA LEU 50 - HB3 GLU 90 lone 0 55 - 0 - HA LEU 50 - HB3 GLU 290 lone 0 55 - 0 - Peak 1540 from c13no.peaks (3.22, 4.31, 56.76 ppm; 3.87 A): 0 out of 10 assignments used, low quality = 0.00: HD3 PRO 46 - HA GLU 40 poor 7 58 - 13 - 2.3/277=6, ~275=4, 1333/3.0=1 HD3 PRO 46 - HA GLU 240 poor 7 58 - 13 - 2.3/277=6, ~275=4, 1333/3.0=1 HD3 ARG 78 - HA GLU 240 lone 5 65 - 8 - 3.0/277=3, 1736/5.0=1 HD3 ARG 78 - HA GLU 40 lone 5 65 - 8 - 3.0/277=3, 1736/5.0=1 HD3 ARG 71 - HA GLU 240 lone 1 60 - 2 - HD3 ARG 71 - HA GLU 40 lone 1 60 - 2 - HD3 ARG 94 - HA GLU 240 lone 0 56 - 1 - HD3 ARG 94 - HA GLU 40 lone 0 56 - 1 - HB3 CYS 56 - HA GLU 240 lone 0 46 - 1 - HB3 CYS 56 - HA GLU 40 lone 0 46 - 1 - Peak 1542 from c13no.peaks (2.89, 4.34, 56.76 ppm; 3.85 A): 3 out of 10 assignments used, quality = 0.93: * HB3 ASN 65 + HA ASN 65 OK 82 82 - 100 - 3.0=100 HB3 ASN 65 + HA ASN 265 OK 46 82 - 56 - 1.8/555=9, ~416=6, 717/3.6=6, 1137=6...(20) HA LEU 66 + HA ASN 65 OK 29 52 - 56 - 5.4=37, ~718=6, ~419=6, ~715=5...(11) HB3 TYR 101 - HA ASN 65 OK 20 84 - 24 - 3.8/917=14, 1137=4, 412/2.9=2, 1802/3.6=2 HB3 TYR 101 - HA ASN 265 OK 20 84 - 24 - 3.8/917=14, 1137=4, 412/3.0=2, 1802/3.6=2 HA LEU 66 - HA ASN 265 OK 19 52 - 36 - ~419=5, ~715=4, ~718=4, 1652/3.6=3...(17) HB2 ASN 38 - HA ASN 65 OK 15 85 - 18 - 5.8/155=3, 1137=3, 1802/3.6=2, 412/2.9=2...(7) HB2 ASN 38 - HA ASN 265 OK 15 85 - 17 - 5.8/155=3, 1137=3, 1802/3.6=2, 412/3.0=2...(6) HB3 ASP 74 - HA ASN 265 lone 3 78 - 4 - HB3 ASP 74 - HA ASN 65 lone 3 78 - 4 - Peak 1543 from c13no.peaks (4.59, 2.03, 29.89 ppm; 3.56 A): 3 out of 4 assignments used, quality = 0.72: HA GLU 85 + HB2 GLU 85 OK 57 57 - 100 - 3.0=100 HA GLU 85 + HB2 GLU 285 OK 25 57 - 44 - 1544/1.8=8, 337=6, 347/3.0=6, 3.0/904=5...(14) HA TYR 87 + HB2 GLU 85 OK 13 55 - 25 - 8.1=8, 1544/1.8=4, 3.6/331=3, 3.0/1813=2...(7) HA TYR 87 - HB2 GLU 285 poor 8 55 - 15 - 3.6/331=3, 1544/1.8=2, 3.0/1813=2, 1535/3.0=1...(7) Peak 1544 from c13no.peaks (4.59, 1.90, 29.89 ppm; 3.78 A): 3 out of 4 assignments used, quality = 0.73: HA GLU 85 + HB3 GLU 85 OK 58 58 - 100 - 3.0=100 HA GLU 85 + HB3 GLU 285 OK 27 58 - 46 - 1543/1.8=10, 3.0/900=7, 347/3.0=7, 902/4.0=5...(14) HA TYR 87 + HB3 GLU 85 OK 13 56 - 24 - 8.1=10, 1543/1.8=5, 76/8.7=3, ~252=3...(8) HA TYR 87 - HB3 GLU 285 poor 7 56 - 12 - 1543/1.8=3, ~1813=2, 1535/3.0=1, ~252=1...(6) Peak 1545 from c13no.peaks (3.20, 2.21, 31.83 ppm; 4.55 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HD3 PRO 46 - HB3 PRO 46 Peak 1546 from c13no.peaks (3.79, 2.21, 31.83 ppm; 3.86 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HD2 PRO 46 - HB3 PRO 46 Peak 1547 from c13no.peaks (3.95, 2.22, 31.83 ppm; 5.01 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1548 from c13no.peaks (4.40, 2.22, 31.83 ppm; 3.05 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1553 from c13no.peaks (2.92, 2.22, 31.83 ppm; 5.15 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1557 from c13no.peaks (8.15, 2.22, 31.83 ppm; 4.42 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H TYR 87 - HB3 PRO 86 Peak 1560 from c13no.peaks (8.95, 1.42, 19.55 ppm; 3.90 A): 2 out of 4 assignments used, quality = 0.72: * H CYS 56 + QB ALA 55 OK 59 59 - 100 - 3.6=100 H CYS 56 + QB ALA 255 OK 31 59 - 53 - 797/2.9=14, 443=8, 2138/4.8=7, 4.6/2399=7...(15) H CYS 56 - QB ALA 239 lone 6 99 - 6 - 4.6/2399=1, 443=1 H CYS 56 - QB ALA 39 lone 5 99 - 5 - 4.6/2399=1, 443=1 Peak 1561 from c13no.peaks (7.89, 1.44, 19.55 ppm; 3.33 A): 2 out of 20 assignments used, quality = 0.72: * H ALA 39 + QB ALA 39 OK 62 62 - 100 - 2.9=100 H ALA 39 + QB ALA 239 OK 25 62 - 40 - 35=7, 276/3.6=5, 3.0/2314=4, 2317/2.1=4...(18) H LEU 82 - QB ALA 239 lone 7 91 - 7 - 2317/2.1=2 H LEU 82 - QB ALA 39 lone 6 91 - 7 - 2317/2.1=2 H THR 64 - QB ALA 39 lone 5 80 - 6 - 248/2.1=4 H THR 64 - QB ALA 239 lone 5 80 - 6 - 248/2.1=3 H GLY 49 - QB ALA 39 lone 2 74 - 2 - H LEU 82 - QB ALA 55 lone 2 58 - 3 - H LEU 82 - QB ALA 255 lone 2 58 - 3 - H GLY 49 - QB ALA 239 lone 2 74 - 2 - H ALA 39 - QB ALA 255 lone 1 36 - 4 - H ALA 39 - QB ALA 55 lone 1 36 - 4 - H THR 64 - QB ALA 55 lone 1 48 - 2 - H THR 64 - QB ALA 255 lone 1 48 - 2 - H PHE 70 - QB ALA 239 lone 1 69 - 1 - H PHE 70 - QB ALA 39 lone 1 69 - 1 - H GLY 49 - QB ALA 55 lone 1 44 - 2 - H GLY 49 - QB ALA 255 lone 1 44 - 2 - H PHE 70 - QB ALA 255 lone 1 41 - 2 - H PHE 70 - QB ALA 55 lone 1 41 - 1 - Peak 1562 from c13no.peaks (8.22, 1.44, 19.55 ppm; 3.46 A): 2 out of 24 assignments used, quality = 0.86: * H GLU 40 + QB ALA 39 OK 80 83 - 96 - 3.6=92, 2315/2.1=23, 276/2.9=13, 3.0/280=7...(13) H GLU 40 + QB ALA 239 OK 33 83 - 40 - 273=9, 2315/2.1=7, 276/2.9=7, 3.6/2314=4...(14) H TYR 101 - QB ALA 239 lone 9 94 - 10 - 87/4.9=3, 2315/2.1=2, 38/2.9=2 H TYR 101 - QB ALA 39 lone 9 94 - 10 - 87/5.0=3, 2315/2.1=2, 38/2.9=2 H GLU 85 - QB ALA 39 lone 6 92 - 6 - 4.7/2325=3, 2315/2.1=1 H GLU 85 - QB ALA 239 lone 5 92 - 6 - 4.7/2325=3 H GLU 85 - QB ALA 255 lone 3 59 - 5 - 4.7/2325=4 H GLU 85 - QB ALA 55 lone 3 59 - 5 - 4.7/2325=4 H GLU 93 - QB ALA 239 lone 2 91 - 2 - H GLU 93 - QB ALA 39 lone 2 91 - 2 - H GLU 40 - QB ALA 55 lone 2 51 - 3 - H GLU 40 - QB ALA 255 lone 2 51 - 3 - H GLU 93 - QB ALA 255 lone 1 58 - 1 - H GLU 91 - QB ALA 239 lone 1 52 - 2 - H GLU 93 - QB ALA 55 lone 1 58 - 1 - H GLU 91 - QB ALA 39 lone 1 52 - 1 - H ALA 92 - QB ALA 39 lone 1 57 - 1 - H ALA 92 - QB ALA 239 lone 1 57 - 1 - H TYR 101 - QB ALA 255 lone 1 61 - 1 - H TYR 101 - QB ALA 55 lone 1 61 - 1 - H ALA 92 - QB ALA 255 lone 0 33 - 1 - H ALA 92 - QB ALA 55 lone 0 33 - 1 - H GLU 91 - QB ALA 255 lone 0 30 - 1 - H GLU 91 - QB ALA 55 lone 0 30 - 1 - Peak 1564 from c13no.peaks (8.38, 1.49, 19.55 ppm; 4.13 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1565 from c13no.peaks (8.80, 1.49, 19.55 ppm; 4.88 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1567 from c13no.peaks (2.20, 1.03, 18.25 ppm; 4.33 A): 0 out of 6 assignments used, low quality = 0.00: HG3 GLU 40 - QG2 ILE 261 lone 6 86 - 7 - 3.0/192=2, 7.9/1573=1, ~1224=1 HG3 GLU 40 - QG2 ILE 61 lone 6 86 - 7 - 3.0/192=2, 7.9/1573=1 HB3 PRO 86 - QG2 ILE 261 lone 5 78 - 7 - 2.3/2634=4, ~2162=2 HB VAL 84 - QG2 ILE 261 lone 5 62 - 8 - ~2161=2, ~104=1, 6.4/2634=1 HB3 PRO 86 - QG2 ILE 61 lone 5 78 - 7 - 2.3/2634=3, ~2162=2 HB VAL 84 - QG2 ILE 61 lone 5 62 - 8 - ~2161=2, ~104=1, 6.4/2634=1 Reference assignment not found: HB3 PRO 46 - QG2 ILE 61 Peak 1568 from c13no.peaks (2.89, 1.03, 18.25 ppm; 4.05 A): 6 out of 10 assignments used, quality = 0.93: HB3 ASN 65 + QG2 ILE 261 OK 60 98 - 61 - 3.5/1573=10, 3.5/1575=8, 2533/3.2=6, 1523/4.1=6...(23) * HB3 ASN 65 + QG2 ILE 61 OK 59 98 - 61 - 3.5/1573=10, 3.5/1575=8, 2533/3.2=6, 1523/4.4=5...(22) HA LEU 66 + QG2 ILE 261 OK 23 67 - 35 - 3.7/196=3, 3.0/713=3, 7.5/1573=3, 2533/3.2=3...(19) HA LEU 66 + QG2 ILE 61 OK 23 67 - 34 - 3.0/713=3, 3.7/196=3, 7.5/1573=3, 2533/3.2=2...(19) HB2 ASN 38 + QG2 ILE 261 OK 17 100 - 17 - 1791/4.1=3, 2259/4.0=2, 2533/3.2=2, 3.0/2628=2...(7) HB2 ASN 38 + QG2 ILE 61 OK 16 100 - 16 - 1791/4.4=3, 2259/4.0=2, 2533/3.2=2, 3.0/2628=1...(7) HB3 TYR 101 - QG2 ILE 261 lone 10 99 - 10 - 1791/4.1=2, 2558/6.6=1, 1.8/2635=1 HB3 ASP 74 - QG2 ILE 261 poor 10 95 - 10 - 3.0/2634=3, ~2162=1 HB3 TYR 101 - QG2 ILE 61 lone 9 99 - 9 - 1791/4.4=1, 2558/6.7=1, 1.8/2635=1 HB3 ASP 74 - QG2 ILE 61 lone 9 95 - 10 - 3.0/2634=3, ~2162=1 Peak 1573 from c13no.peaks (7.15, 1.03, 18.25 ppm; 4.19 A): 4 out of 4 assignments used, quality = 0.90: * HD22 ASN 65 + QG2 ILE 61 OK 61 98 - 62 - 1.7/1575=11, 2158/3.1=10, 1057/3.2=8, 1585/3.2=8...(18) HD22 ASN 65 + QG2 ILE 261 OK 61 98 - 62 - 1.7/1575=11, 2158/3.1=10, 1585/3.2=8, 1057/3.2=8...(18) QD PHE 41 + QG2 ILE 261 OK 21 99 - 21 - 125/3.1=4, 124/2.1=4, 1585/3.2=3, 1589/3.2=2...(7) QD PHE 41 + QG2 ILE 61 OK 20 99 - 20 - 125/3.1=4, 124/2.1=4, 1585/3.2=3, 1589/3.2=2...(7) Peak 1574 from c13no.peaks (7.40, 1.03, 18.25 ppm; 3.95 A): 2 out of 2 assignments used, quality = 0.97: * H ASP 62 + QG2 ILE 61 OK 87 94 - 92 - 4.4=74, 1591/3.2=13, 459/4.0=12, 2163/3.1=11...(23) H ASP 62 + QG2 ILE 261 OK 80 94 - 86 - 878=13, 1591/3.2=13, 1578/2.1=13, 3.6/191=12...(29) Peak 1575 from c13no.peaks (8.70, 1.03, 18.25 ppm; 4.49 A): 4 out of 6 assignments used, quality = 0.94: * HD21 ASN 65 + QG2 ILE 61 OK 67 96 - 70 - 1.7/1573=16, 1592/3.2=9, 1048/3.2=9, 2164/3.1=9...(19) HD21 ASN 65 + QG2 ILE 261 OK 67 96 - 70 - 1.7/1573=16, 1592/3.2=9, 2164/3.1=9, 1048/3.2=9...(20) H CYS 53 + QG2 ILE 261 OK 25 97 - 26 - 763/6.6=7, 2164/3.1=5, 1593/3.2=4, 758/8.3=4 H CYS 53 + QG2 ILE 61 OK 24 97 - 25 - 763/6.7=6, 2164/3.1=5, 1593/3.2=4, 1592/3.2=4 H ARG 52 - QG2 ILE 261 OK 14 78 - 18 - 750/4.0=5, 2164/3.1=2, 4.7/1576=2, 748/8.1=2...(7) H ARG 52 - QG2 ILE 61 OK 12 78 - 15 - 750/4.0=5, 2164/3.1=2, 4.7/1576=2, 746/6.1=1...(6) Peak 1576 from c13no.peaks (8.79, 1.03, 18.25 ppm; 3.31 A): 2 out of 6 assignments used, quality = 0.95: H ILE 61 + QG2 ILE 261 OK 79 100 - 79 - 453=15, 454/2.1=10, 3.0/191=10, 459/4.1=8...(33) * H ILE 61 + QG2 ILE 61 OK 78 100 - 78 - 4.0=56, 454/2.1=11, 459/4.4=7, 460/3.2=7...(17) H ASN 65 - QG2 ILE 261 OK 27 84 - 33 - 422/4.1=6, 3.9/1568=4, 5.4/1573=4, 5.4/1575=3...(13) H ASN 65 - QG2 ILE 61 OK 27 84 - 32 - 422/4.4=6, 3.9/1568=4, 5.4/1573=4, 5.4/1575=3...(12) H HIS 51 - QG2 ILE 261 OK 18 100 - 18 - 1579/2.1=2, 2165/3.1=2, 2155/3.2=2, 1586/3.2=2...(7) H HIS 51 - QG2 ILE 61 OK 16 100 - 16 - 1579/2.1=2, 2165/3.1=2, 2155/3.2=2, 1586/3.2=2...(7) Peak 1578 from c13no.peaks (7.40, 1.99, 39.15 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.91: * H ASP 62 + HB ILE 61 OK 72 72 - 100 - 4.4=100 H ASP 62 + HB ILE 261 OK 68 72 - 94 - 1574/2.1=22, 1591/2.9=18, 459/3.9=16, 3.6/556=15...(29) Peak 1579 from c13no.peaks (8.80, 1.99, 39.15 ppm; 3.79 A): 2 out of 6 assignments used, quality = 0.93: H ILE 61 + HB ILE 61 OK 76 81 - 95 - 4.0=87, 453/2.1=14, 460/3.0=10, 459/4.4=10...(22) H ILE 61 + HB ILE 261 OK 70 81 - 87 - 454=18, 453/2.1=13, 3.0/556=13, 4.0/192=10...(33) H HIS 51 - HB ILE 261 OK 16 77 - 21 - 1576/2.1=3, 439/6.4=2, 436/3.2=2, 1586/2.9=2...(8) H HIS 51 - HB ILE 61 OK 15 77 - 19 - 1576/2.1=3, 436/3.2=2, 1586/3.0=2, 2155/3.0=2...(8) H ASN 65 - HB ILE 261 OK 13 50 - 26 - 422/4.4=7, 1576/2.1=4, ~1584=3, 2165/3.2=3...(7) H ASN 65 - HB ILE 61 OK 13 50 - 26 - 422/4.4=7, 1576/2.1=4, ~1584=3, 2165/3.2=3...(7) Peak 1580 from c13no.peaks (1.66, 1.99, 39.17 ppm; 4.81 A): 0 out of 10 assignments used, low quality = 0.00: HG2 LYS 67 - HB ILE 61 poor 5 45 - 10 - 1.8/1155=2, ~193=2, ~1153=1, ~1149=1 HG2 LYS 67 - HB ILE 261 poor 5 45 - 10 - 1.8/1155=2, ~193=2, ~1153=1, ~1149=1 HG3 LYS 76 - HB ILE 261 lone 4 62 - 6 - 1.8/1155=1 HG3 LYS 76 - HB ILE 61 lone 4 62 - 6 - 1.8/1155=1 HD3 LYS 76 - HB ILE 261 lone 2 43 - 5 - 3.0/1155=1 HD3 LYS 76 - HB ILE 61 lone 2 43 - 5 - 3.0/1155=1 HG3 LYS 73 - HB ILE 261 lone 2 80 - 2 - HG3 LYS 73 - HB ILE 61 lone 2 80 - 2 - HB2 LEU 54 - HB ILE 261 lone 1 78 - 1 - HB2 LEU 54 - HB ILE 61 lone 1 78 - 1 - Peak 1581 from c13no.peaks (2.92, 1.49, 27.61 ppm; 4.59 A): 6 out of 8 assignments used, quality = 0.95: HB3 ASP 62 + HG12 ILE 261 OK 68 98 - 70 - 3.8/1591=15, 2.9/1583=12, 2159/2.1=10, ~2160=8...(18) * HB3 ASP 62 + HG12 ILE 61 OK 65 98 - 66 - 8.1=18, 3.8/1591=15, 2.9/1583=12, 2159/2.1=11...(14) HB2 CYS 53 + HG12 ILE 261 OK 23 100 - 23 - 2159/2.1=5, 4.0/1592=3, 466/4.6=3, ~2238=3 HB2 CYS 53 + HG12 ILE 61 OK 22 100 - 22 - 2159/2.1=5, 4.0/1592=3, 466/4.5=3, ~2238=3 HD2 ARG 58 + HG12 ILE 261 OK 11 70 - 15 - 2159/2.1=2, 3.5/772=2, 1.8/774=1, ~994=1 HD2 ARG 58 + HG12 ILE 61 OK 10 70 - 14 - 2159/2.1=2, 3.5/772=2, 1.8/774=1, ~994=1 HB3 ASP 74 - HG12 ILE 261 poor 8 70 - 10 - ~2162=2, ~2634=2, 2159/2.1=1, 466/4.6=1 HB3 ASP 74 - HG12 ILE 61 poor 7 70 - 10 - ~2162=2, ~2634=2, 2159/2.1=1 Peak 1582 from c13no.peaks (3.95, 1.49, 27.61 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.97: * HA ILE 61 + HG12 ILE 61 OK 85 85 - 100 - 4.1=100 HA ILE 61 + HG12 ILE 261 OK 80 85 - 94 - 325/2.1=16, 556/2.9=15, 191/3.2=15, 1149=14...(33) HA2 GLY 49 - HG12 ILE 261 OK 18 87 - 21 - 325/2.1=4, 2632/1.8=3, 556/2.9=3, 457/4.6=3...(6) HA2 GLY 49 - HG12 ILE 61 OK 18 87 - 21 - 325/2.1=4, 2632/1.8=3, 556/3.0=3, 457/4.5=3...(6) Peak 1583 from c13no.peaks (4.09, 1.49, 27.61 ppm; 4.69 A): 2 out of 6 assignments used, quality = 0.97: HA ASP 62 + HG12 ILE 261 OK 84 100 - 84 - 2.9/1591=18, 2160/2.1=15, 2633/3.2=12, 2.9/1581=11...(21) HA ASP 62 + HG12 ILE 61 OK 83 100 - 83 - 6.9=31, 2.9/1591=18, 2160/2.1=15, 2633/3.2=11...(17) HA2 GLY 47 - HG12 ILE 261 OK 18 98 - 18 - 2555/4.2=6, 2160/2.1=3, 2633/3.2=3, 876/5.4=2 HA2 GLY 47 - HG12 ILE 61 OK 17 98 - 17 - 2555/4.1=6, 2633/3.2=3, 2160/2.1=3, 876/5.4=2 HA HIS 75 - HG12 ILE 261 poor 9 85 - 11 - 2570/2.9=3, 2633/3.2=2, 2160/2.1=2 HA HIS 75 - HG12 ILE 61 poor 9 85 - 10 - 2570/3.0=2, 2633/3.2=2, 2160/2.1=2 Peak 1584 from c13no.peaks (4.32, 1.49, 27.61 ppm; 4.76 A): 2 out of 8 assignments used, quality = 0.46: HA ASN 65 + HG12 ILE 261 OK 26 60 - 44 - 3.0/2533=8, 4.4/1585=8, 4.4/1592=8, ~1587=5...(13) HA ASN 65 + HG12 ILE 61 OK 26 60 - 44 - 3.0/2533=8, 4.4/1585=8, 4.4/1592=8, ~1587=5...(13) HA GLU 40 - HG12 ILE 261 poor 9 68 - 14 - 3.0/1224=3, 6.2/1585=3, ~1225=2, ~326=2 HA GLU 40 - HG12 ILE 61 poor 9 68 - 13 - 3.0/1224=3, 6.2/1585=2, ~1225=2, ~326=1 HA ALA 39 - HG12 ILE 261 lone 8 92 - 9 - 5.4/279=2, 5.7/1224=1, 8.4/1585=1, 6.1/2533=1 HA ALA 39 - HG12 ILE 61 lone 8 92 - 9 - 5.4/279=2, 5.7/1224=1, 8.4/1585=1, 6.1/2533=1 HA ALA 96 - HG12 ILE 261 lone 4 95 - 4 - HA ALA 96 - HG12 ILE 61 lone 4 95 - 4 - Peak 1585 from c13no.peaks (7.16, 1.49, 27.61 ppm; 4.92 A): 3 out of 4 assignments used, quality = 0.94: * HD22 ASN 65 + HG12 ILE 61 OK 71 88 - 80 - 1.7/1592=14, 1573/3.2=14, 2158/2.1=13, 1057/1.8=12...(21) HD22 ASN 65 + HG12 ILE 261 OK 70 88 - 80 - 1.7/1592=14, 1573/3.2=14, 2158/2.1=13, 1057/1.8=12...(21) QD PHE 41 + HG12 ILE 261 OK 31 100 - 31 - 125/2.1=6, 1589/1.8=6, 1573/3.2=5, 124/2.9=5...(8) QD PHE 41 - HG12 ILE 61 OK 31 100 - 31 - 125/2.1=6, 1589/1.8=5, 124/3.0=5, 1573/3.2=5...(8) Peak 1586 from c13no.peaks (8.80, 1.49, 27.61 ppm; 3.93 A): 2 out of 6 assignments used, quality = 0.98: * H ILE 61 + HG12 ILE 61 OK 86 100 - 86 - 4.5=65, 454/3.0=13, 1590/1.8=12, 453/3.2=12...(19) H ILE 61 + HG12 ILE 261 OK 86 100 - 86 - 460=16, 1590/1.8=12, 454/2.9=12, 453/3.2=11...(29) H ASN 65 - HG12 ILE 261 OK 27 70 - 38 - 2.9/1584=6, 422/5.4=6, 3.9/2533=5, 5.4/1585=4...(12) H ASN 65 - HG12 ILE 61 OK 26 70 - 37 - 2.9/1584=6, 422/5.4=6, 3.9/2533=5, 5.4/1585=4...(12) H HIS 51 - HG12 ILE 261 OK 21 98 - 22 - 436/2.1=3, 1590/1.8=3, 1579/2.9=2, 1576/3.2=2...(8) H HIS 51 - HG12 ILE 61 OK 21 98 - 21 - 436/2.1=3, 1590/1.8=3, 1579/3.0=2, 1576/3.2=2...(8) Peak 1587 from c13no.peaks (2.89, 1.33, 27.56 ppm; 4.84 A): 3 out of 20 assignments used, quality = 0.95: * HB3 ASN 65 + HG13 ILE 61 OK 73 98 - 75 - 2533/1.8=11, 3.5/1593=10, 1568/3.2=10, 3.5/1057=9...(22) HB3 ASN 65 + HG13 ILE 261 OK 73 98 - 75 - 2533/1.8=11, 3.5/1593=10, 1568/3.2=10, 3.5/1057=8...(23) HA LEU 66 + HG13 ILE 261 OK 29 67 - 43 - 3.0/780=5, 2533/1.8=4, ~773=4, ~329=4...(15) HA LEU 66 - HG13 ILE 61 OK 28 67 - 43 - 3.0/780=5, 2533/1.8=4, ~773=4, ~329=4...(15) HB2 ASN 38 - HG13 ILE 261 OK 21 99 - 21 - 1791/5.4=3, 2533/1.8=3, 1568/3.2=3, 2259/4.6=2...(8) HB2 ASN 38 - HG13 ILE 61 OK 21 99 - 20 - 1791/5.4=3, 2533/1.8=3, 1568/3.2=3, 2259/4.5=2...(8) HB3 ASN 65 - HG2 ARG 294 OK 13 97 - 13 - ~475=10 HB3 TYR 101 - HG13 ILE 261 OK 12 99 - 12 - 2558/7.3=2, 1791/5.4=2, 1568/3.2=2, 2533/1.8=2...(6) HB3 TYR 101 - HG13 ILE 61 OK 12 99 - 12 - 2558/7.1=2, 1791/5.4=2, 2533/1.8=2, 1568/3.2=2...(6) HB3 ASP 74 - HG13 ILE 261 OK 11 94 - 12 - ~2162=2, ~2634=2, 1568/3.2=2, 2533/1.8=2 HB3 ASP 74 - HG13 ILE 61 OK 11 94 - 11 - ~2162=2, ~2634=2, 2533/1.8=2, 1568/3.2=2 HB3 ASN 65 - HG2 ARG 94 lone 7 97 - 7 - ~475=4 HA LEU 66 - HG2 ARG 294 lone 3 66 - 4 - HA LEU 66 - HG2 ARG 94 lone 3 66 - 4 - HB2 ASN 38 - HG2 ARG 294 lone 2 99 - 2 - HB2 ASN 38 - HG2 ARG 94 lone 2 99 - 2 - HB3 TYR 101 - HG2 ARG 294 lone 1 98 - 1 - HB3 TYR 101 - HG2 ARG 94 lone 1 98 - 1 - HB3 ASP 74 - HG2 ARG 294 lone 1 94 - 1 - HB3 ASP 74 - HG2 ARG 94 lone 1 94 - 1 - Peak 1589 from c13no.peaks (7.17, 1.33, 27.56 ppm; 5.29 A): 4 out of 12 assignments used, quality = 0.88: * HD22 ASN 65 + HG13 ILE 61 OK 51 67 - 77 - 1.7/1593=15, 1585/1.8=15, ~1592=12, 1573/3.2=11...(17) HD22 ASN 65 + HG13 ILE 261 OK 51 67 - 76 - 1.7/1593=15, 1585/1.8=15, ~1592=12, 1573/3.2=11...(18) QD PHE 41 + HG13 ILE 261 OK 29 94 - 31 - 1585/1.8=6, 125/2.1=6, 124/2.9=5, 1573/3.2=4...(7) QD PHE 41 + HG13 ILE 61 OK 29 94 - 30 - 1585/1.8=6, 125/2.1=6, 124/3.0=5, 1573/3.2=4...(7) HD22 ASN 65 - HG2 ARG 294 lone 4 66 - 6 - 3.5/1587=1 HD22 ASN 65 - HG2 ARG 94 lone 3 66 - 5 - QD PHE 41 - HG2 ARG 294 lone 3 94 - 3 - QD PHE 41 - HG2 ARG 94 lone 3 94 - 3 - H ARG 71 - HG13 ILE 61 lone 2 61 - 4 - 1742/7.4=2 H ARG 71 - HG13 ILE 261 lone 2 61 - 4 - 1742/7.7=2 H ARG 71 - HG2 ARG 94 lone 1 61 - 2 - H ARG 71 - HG2 ARG 294 lone 1 61 - 2 - Peak 1590 from c13no.peaks (8.81, 1.33, 27.56 ppm; 3.95 A): 2 out of 8 assignments used, quality = 0.93: * H ILE 61 + HG13 ILE 61 OK 75 89 - 85 - 4.5=66, 460/1.8=10, 1579/3.0=10, 453/3.2=9...(18) H ILE 61 + HG13 ILE 261 OK 73 89 - 83 - 1586/1.8=10, 456=10, 1579/2.9=9, 453/3.2=9...(30) H HIS 51 - HG13 ILE 261 OK 16 77 - 21 - 1586/1.8=3, 436/2.1=3, 1579/2.9=2, 1576/3.2=2...(7) H HIS 51 - HG13 ILE 61 OK 15 77 - 20 - 1586/1.8=3, 436/2.1=2, 1579/3.0=2, 439/7.4=2...(7) H ILE 61 - HG2 ARG 294 lone 8 88 - 9 - 3.0/2632=1, 456=1 H ILE 61 - HG2 ARG 94 lone 8 88 - 8 - 3.0/2632=1 H HIS 51 - HG2 ARG 294 lone 1 76 - 1 - H HIS 51 - HG2 ARG 94 lone 1 76 - 1 - Peak 1591 from c13no.peaks (7.40, 1.49, 27.61 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.97: H ASP 62 + HG12 ILE 261 OK 84 94 - 89 - 1574/3.2=16, 2163/2.1=14, 1594/1.8=14, 1578/2.9=13...(27) * H ASP 62 + HG12 ILE 61 OK 84 94 - 89 - 5.4=49, 1574/3.2=17, 2163/2.1=15, 1594/1.8=14...(24) Peak 1592 from c13no.peaks (8.71, 1.49, 27.61 ppm; 4.69 A): 5 out of 6 assignments used, quality = 0.95: * HD21 ASN 65 + HG12 ILE 61 OK 67 90 - 75 - 1.7/1585=13, 1593/1.8=12, 2164/2.1=11, ~2158=11...(20) HD21 ASN 65 + HG12 ILE 261 OK 67 90 - 75 - 1.7/1585=13, 1593/1.8=12, 2164/2.1=11, ~2158=11...(20) H CYS 53 + HG12 ILE 261 OK 27 100 - 27 - 763/7.3=6, 2164/2.1=6, 1593/1.8=6, 1575/3.2=4 H CYS 53 + HG12 ILE 61 OK 26 100 - 26 - 763/7.1=6, 2164/2.1=6, 1593/1.8=5, 1575/3.2=4 H ARG 52 + HG12 ILE 261 OK 10 65 - 16 - 750/4.6=4, 2164/2.1=3, 1575/3.2=2, 4.7/1586=2 H ARG 52 - HG12 ILE 61 poor 10 65 - 15 - 750/4.5=3, 2164/2.1=3, 4.7/1586=2, 1575/3.2=2 Peak 1593 from c13no.peaks (8.71, 1.33, 27.56 ppm; 4.81 A): 4 out of 8 assignments used, quality = 0.91: * HD21 ASN 65 + HG13 ILE 61 OK 59 79 - 75 - 1592/1.8=13, ~2158=12, 2164/2.1=11, 1.7/1057=11...(19) HD21 ASN 65 + HG13 ILE 261 OK 59 79 - 75 - 1592/1.8=13, ~2158=12, 2164/2.1=11, 1.7/1057=11...(19) H CYS 53 + HG13 ILE 261 OK 27 100 - 27 - 763/7.3=7, 2164/2.1=6, 1592/1.8=5, 1575/3.2=4 H CYS 53 + HG13 ILE 61 OK 26 100 - 27 - 763/7.1=7, 2164/2.1=6, 1592/1.8=5, 1575/3.2=4 HD21 ASN 65 - HG2 ARG 294 lone 3 79 - 4 - 3.5/1587=1 HD21 ASN 65 - HG2 ARG 94 lone 3 79 - 3 - H CYS 53 - HG2 ARG 294 lone 2 99 - 2 - H CYS 53 - HG2 ARG 94 lone 2 99 - 2 - Peak 1594 from c13no.peaks (7.40, 1.33, 27.56 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.99: * H ASP 62 + HG13 ILE 61 OK 90 93 - 96 - 5.4=74, 1591/1.8=23, 1574/3.2=21, 2163/2.1=19...(25) H ASP 62 + HG13 ILE 261 OK 87 93 - 94 - 1591/1.8=23, 1574/3.2=19, 2163/2.1=19, 1578/2.9=17...(28) H ASP 62 - HG2 ARG 294 OK 10 93 - 11 - 3.6/2632=1, 4.6/1590=1, 4.4/1225=1, 883=1 H ASP 62 - HG2 ARG 94 OK 10 93 - 11 - 3.6/2632=1, 4.6/1590=1, 4.4/1225=1, 883=1 Peak 1595 from c13no.peaks (7.98, 1.40, 27.77 ppm; 3.91 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1596 from c13no.peaks (7.98, 1.17, 27.78 ppm; 3.98 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1597 from c13no.peaks (4.42, 2.10, 31.07 ppm; 4.04 A): 2 out of 14 assignments used, quality = 0.88: * HA ARG 71 + HB2 ARG 71 OK 73 73 - 100 - 3.0=100 HA ARG 71 + HB2 ARG 271 OK 56 73 - 77 - 3.0/1598=13, 1601/3.0=11, 753/3.0=11, 3.9/2613=10...(21) HA PRO 46 - HB2 ARG 271 poor 6 47 - 12 - 38/3.0=7, 3.6/665=2, 1601/3.0=2 HA PRO 46 - HB2 ARG 71 poor 6 47 - 12 - 38/3.0=7, 3.6/665=2, 1601/3.0=2, 637/3.8=1 HB3 SER 100 - HB2 ARG 271 lone 2 65 - 4 - 4.5/918=2 HB3 SER 100 - HB2 ARG 71 lone 2 65 - 4 - 4.5/918=2 HA PRO 37 - HB2 ARG 271 lone 2 68 - 3 - HA PRO 37 - HB2 ARG 71 lone 2 68 - 3 - HA ASP 74 - HB2 ARG 71 lone 1 47 - 3 - HA ASP 74 - HB2 ARG 271 lone 1 47 - 2 - HA SER 83 - HB2 ARG 271 lone 1 65 - 1 - HA SER 83 - HB2 ARG 71 lone 1 65 - 1 - HA PRO 86 - HB2 ARG 271 lone 1 62 - 1 - HA PRO 86 - HB2 ARG 71 lone 1 62 - 1 - Peak 1598 from c13no.peaks (7.20, 2.10, 31.07 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.90: * H ARG 71 + HB2 ARG 71 OK 73 73 - 100 - 3.8=100 H ARG 71 + HB2 ARG 271 OK 63 73 - 87 - 638=20, 2378/1.8=18, 1603/3.0=16, 1602/3.0=16...(23) Peak 1599 from c13no.peaks (2.10, 2.10, 31.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.66: * HB2 ARG 71 + HB2 ARG 71 OK 66 66 - 100 Peak 1600 from c13no.peaks (1.85, 2.10, 31.07 ppm; 2.92 A): 4 out of 10 assignments used, quality = 0.95: * HG3 ARG 71 + HB2 ARG 71 OK 71 73 - 96 - 3.0=95, 2.8/452=10, 1603/3.8=6, ~1601=4...(8) HB3 ARG 71 + HB2 ARG 71 OK 65 65 - 100 - 1.8=100 HG3 ARG 71 + HB2 ARG 271 OK 38 73 - 51 - 2612=9, 1.8/1605=9, 2.8/452=6, 1603/4.0=5...(19) HB3 ARG 71 + HB2 ARG 271 OK 30 65 - 47 - 3.0/2613=7, 3.0/2612=6, 3.0/1597=5, 3.8/1598=5...(16) HB3 LEU 66 - HB2 ARG 271 lone 2 62 - 4 - HB3 LEU 66 - HB2 ARG 71 lone 2 62 - 4 - HB3 LEU 54 - HB2 ARG 271 lone 1 71 - 2 - HB3 LEU 54 - HB2 ARG 71 lone 1 71 - 2 - HB3 ARG 94 - HB2 ARG 271 lone 1 60 - 1 - HB3 ARG 94 - HB2 ARG 71 lone 1 60 - 1 - Peak 1601 from c13no.peaks (4.42, 1.70, 27.93 ppm; 3.89 A): 2 out of 14 assignments used, quality = 0.85: * HA ARG 71 + HG2 ARG 71 OK 69 71 - 98 - 3.9=96, 3.0/1602=14, ~1603=9, 3.0/684=8...(13) HA ARG 71 + HG2 ARG 271 OK 51 71 - 72 - 3.0/1602=13, 753/1.8=13, 3.0/2613=12, 1597/3.0=10...(20) HA PRO 46 - HG2 ARG 271 poor 7 46 - 16 - 38/1.8=8, 678/3.0=2, 3.6/1427=2, 3.6/2611=2 HA PRO 46 - HG2 ARG 71 poor 7 46 - 16 - 38/1.8=8, 678/3.0=2, 3.6/1427=2, 3.6/2611=2 HA ASP 74 - HG2 ARG 71 lone 2 46 - 4 - 3.0/310=1 HA ASP 74 - HG2 ARG 271 lone 2 46 - 3 - HA PRO 37 - HG2 ARG 271 lone 1 66 - 2 - HA PRO 37 - HG2 ARG 71 lone 1 66 - 2 - HB3 SER 100 - HG2 ARG 271 lone 1 62 - 2 - HB3 SER 100 - HG2 ARG 71 lone 1 62 - 2 - HA SER 83 - HG2 ARG 271 lone 1 62 - 1 - HA SER 83 - HG2 ARG 71 lone 1 62 - 1 - HA PRO 86 - HG2 ARG 271 lone 1 60 - 1 - HA PRO 86 - HG2 ARG 71 lone 1 60 - 1 - Peak 1602 from c13no.peaks (7.20, 1.70, 27.93 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.83: * H ARG 71 + HG2 ARG 71 OK 61 71 - 85 - 4.9=61, 1603/1.8=20, 3.0/1601=16, 647/2.8=15...(13) H ARG 71 + HG2 ARG 271 OK 58 71 - 81 - 1603/1.8=19, 642=17, 2378/3.0=14, 1598/3.0=14...(19) Peak 1603 from c13no.peaks (7.20, 1.85, 27.79 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.96: * H ARG 71 + HG3 ARG 71 OK 83 97 - 85 - 4.9=59, 1602/1.8=19, 647/2.8=15, 3.8/1600=11...(14) H ARG 71 + HG3 ARG 271 OK 77 97 - 79 - 1602/1.8=18, 2378/3.0=13, 1598/3.0=13, 647/3.0=13...(17) Peak 1604 from c13no.peaks (1.70, 1.70, 27.93 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: * HG2 ARG 71 + HG2 ARG 71 OK 65 65 - 100 Peak 1605 from c13no.peaks (1.70, 2.10, 31.07 ppm; 3.47 A): 2 out of 14 assignments used, quality = 0.82: * HG2 ARG 71 + HB2 ARG 71 OK 67 67 - 100 - 3.0=100 HG2 ARG 71 + HB2 ARG 271 OK 46 67 - 68 - 2613=16, 1.8/2612=12, 2.8/452=8, 1601/3.0=8...(20) HD3 LYS 67 - HB2 ARG 271 lone 4 73 - 6 - 7.5/1887=1 HD3 LYS 67 - HB2 ARG 71 lone 4 73 - 5 - 7.5/1887=1 HD3 LYS 80 - HB2 ARG 71 lone 2 73 - 3 - HD3 LYS 80 - HB2 ARG 271 lone 2 73 - 3 - HG3 ARG 94 - HB2 ARG 271 lone 1 65 - 2 - HG3 ARG 94 - HB2 ARG 71 lone 1 65 - 2 - HD3 LYS 76 - HB2 ARG 271 lone 1 66 - 2 - HD3 LYS 76 - HB2 ARG 71 lone 1 66 - 2 - HG3 LYS 76 - HB2 ARG 271 lone 1 51 - 1 - HD3 LYS 77 - HB2 ARG 271 lone 0 63 - 1 - HD3 LYS 77 - HB2 ARG 71 lone 0 63 - 1 - HG3 LYS 76 - HB2 ARG 71 lone 0 51 - 1 - Peak 1606 from c13no.peaks (1.68, 3.24, 44.13 ppm; 3.48 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1607 from c13no.peaks (7.22, 3.24, 44.13 ppm; 4.70 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1608 from c13no.peaks (9.30, 1.75, 27.95 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.92: H LEU 54 + HG LEU 254 OK 74 92 - 81 - 4.0/525=12, 1641/3.0=12, 4.4/2516=11, 4.4/756=11...(25) * H LEU 54 + HG LEU 54 OK 68 92 - 74 - 5.2=50, 393/2.9=11, 798/5.3=9, ~1354=8...(14) H GLY 47 - HG LEU 254 lone 6 91 - 7 - 703/4.3=2, 1641/3.0=1, 1639/3.0=1 H GLY 47 - HG LEU 54 lone 6 91 - 6 - 703/4.3=2, 1641/2.9=1 Peak 1610 from c13no.peaks (0.95, 3.07, 40.32 ppm; 4.35 A): 4 out of 10 assignments used, quality = 0.72: QD1 LEU 50 + HB3 PHE 241 OK 37 63 - 59 - 2.1/1611=18, 2510/2.5=15, ~321=9, ~2507=8...(13) * QD1 LEU 50 + HB3 PHE 41 OK 37 63 - 59 - 2.1/1611=18, 2510/2.4=15, ~321=9, ~2507=8...(13) QD1 ILE 61 + HB3 PHE 41 OK 15 71 - 22 - 125/2.4=5, ~1585=3, ~1589=3, 279/4.4=2...(7) QD1 ILE 61 + HB3 PHE 241 OK 15 71 - 22 - 125/2.5=5, ~1585=3, ~1589=3, 279/4.4=2...(7) HB2 ARG 58 - HB3 PHE 41 poor 8 71 - 11 - 6.7/1614=6 HB2 ARG 58 - HB3 PHE 241 poor 7 71 - 11 - 6.7/1614=6 HG LEU 66 - HB3 PHE 241 lone 6 65 - 9 - 125/2.5=1, 2648/4.4=1, 2648/5.8=1 HG LEU 66 - HB3 PHE 41 lone 6 65 - 9 - 125/2.4=1, 2648/4.4=1, 2648/5.8=1 QG2 VAL 84 - HB3 PHE 41 lone 5 78 - 6 - 4.1/1618=1, 5.6/1613=1 QG2 VAL 84 - HB3 PHE 241 lone 5 78 - 6 - 4.1/1618=1, 5.6/1613=1 Peak 1611 from c13no.peaks (0.80, 3.07, 40.32 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.71: QD2 LEU 50 + HB3 PHE 241 OK 46 77 - 60 - 2384=16, 2507/2.5=13, 507/4.7=10, 2.1/1610=10...(14) * QD2 LEU 50 + HB3 PHE 41 OK 46 77 - 60 - 2384=16, 2507/2.4=13, 507/4.3=11, 2.1/1610=10...(14) Peak 1612 from c13no.peaks (4.27, 3.07, 40.32 ppm; 4.21 A): 4 out of 12 assignments used, quality = 0.81: HA PRO 43 + HB3 PHE 41 OK 44 78 - 56 - 8.1=14, 127/4.4=9, 119/2.4=9, 5.9/500=8...(14) HA PRO 43 + HB3 PHE 241 OK 37 78 - 47 - 127/4.4=9, 119/2.5=8, 142/5.8=5, 5.3/1613=5...(14) HA GLU 40 + HB3 PHE 41 OK 33 46 - 70 - 5.6=42, 3.6/930=19, 3.0/1618=14, 119/2.4=7...(10) HA GLU 40 + HB3 PHE 241 OK 19 46 - 42 - 3.6/930=11, 3.0/1618=7, 6.2/1615=5, 931/4.0=4...(15) HA HIS 69 - HB3 PHE 41 poor 9 58 - 15 - 6.4/2512=7, 4.8/258=5 HA HIS 69 - HB3 PHE 241 poor 9 58 - 15 - 6.4/2512=7, 4.8/258=5 HA VAL 102 - HB3 PHE 41 lone 5 62 - 8 - 2.9/1516=1 HA VAL 102 - HB3 PHE 241 lone 5 62 - 7 - 2.9/1516=1 HA LEU 82 - HB3 PHE 41 lone 2 54 - 4 - HA LEU 82 - HB3 PHE 241 lone 2 54 - 4 - HA VAL 84 - HB3 PHE 41 lone 2 44 - 5 - 3.6/1618=1, 5.4/1613=1, 3.2/1610=1 HA VAL 84 - HB3 PHE 241 lone 2 44 - 5 - 3.6/1618=1, 5.4/1613=1 Peak 1613 from c13no.peaks (4.62, 3.07, 40.32 ppm; 4.80 A): 0 out of 6 assignments used, low quality = 0.34: HA ASP 44 - HB3 PHE 41 OK 21 69 - 30 - 506/4.3=13, 5.3/1612=6, 2299/7.4=5, 5.1/1836=4...(6) HA ASP 44 - HB3 PHE 241 OK 17 69 - 25 - 506/4.7=9, 5.3/1612=5, 2299/7.6=4, 5.1/1836=3...(6) HA GLU 85 - HB3 PHE 41 lone 4 58 - 7 - 3.0/1618=2, 506/4.3=1 HA TYR 87 - HB3 PHE 241 lone 4 42 - 9 - 3.6/956=2, 3.0/250=1, 5.7/235=1 HA GLU 85 - HB3 PHE 241 lone 4 58 - 6 - 3.0/1618=2, 506/4.7=1 HA TYR 87 - HB3 PHE 41 lone 4 42 - 9 - 3.0/250=1, 3.6/956=1, 5.7/235=1 Peak 1614 from c13no.peaks (7.04, 3.07, 40.32 ppm; 4.31 A): 0 out of 2 assignments used, low quality = 0.00: QD TYR 59 - HB3 PHE 41 lone 6 76 - 8 - 297/258=2, 297/258=2 QD TYR 59 - HB3 PHE 241 lone 6 76 - 8 - 297/258=2, 297/258=2 Peak 1615 from c13no.peaks (7.16, 3.07, 40.32 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.87: * QD PHE 41 + HB3 PHE 41 OK 78 78 - 100 - 2.4=100 QD PHE 41 + HB3 PHE 241 OK 41 78 - 52 - 122=14, 2.2/128=6, 4.5/930=5, 3.7/1063=4...(17) HD22 ASN 65 - HB3 PHE 41 lone 2 65 - 3 - HD22 ASN 65 - HB3 PHE 241 lone 2 65 - 3 - Peak 1616 from c13no.peaks (7.28, 3.07, 40.32 ppm; 3.86 A): 6 out of 8 assignments used, quality = 0.88: * QE PHE 41 + HB3 PHE 41 OK 50 68 - 73 - 4.4=66, 6.5/930=5, 6.7/500=5, ~117=4...(6) HZ PHE 41 + HB3 PHE 41 OK 37 72 - 51 - 5.8=30, 2.2/128=16, 117/2.4=8, 8.2/930=3...(7) QE PHE 41 + HB3 PHE 241 OK 28 68 - 42 - 2.2/1615=13, 128=11, 280/2.5=7, 6.5/930=3...(10) HZ PHE 41 + HB3 PHE 241 OK 23 72 - 32 - 3.8/1615=9, 2.2/128=8, ~280=4, ~117=3...(9) H LEU 50 + HB3 PHE 241 OK 17 77 - 22 - 4.5/1611=9, 4.5/1610=5, 4.6/441=4, 117/2.5=2...(6) H LEU 50 + HB3 PHE 41 OK 16 77 - 21 - 4.5/1611=9, 4.5/1610=5, 4.6/441=3, 117/2.4=2 H ARG 58 - HB3 PHE 41 lone 4 50 - 7 - 6.5/1614=5, 4.0/1610=1 H ARG 58 - HB3 PHE 241 lone 3 50 - 7 - 6.5/1614=5, 4.0/1610=1 Peak 1617 from c13no.peaks (8.10, 3.07, 40.32 ppm; 3.04 A): 4 out of 10 assignments used, quality = 0.81: * H PHE 41 + HB3 PHE 41 OK 47 78 - 60 - 4.0=43, 935/2.4=8, 4.6/500=6, 4.6/1618=5...(10) H ASP 42 + HB3 PHE 41 OK 35 62 - 57 - 4.3=35, 496/3.0=12, 505/2.4=7, 4.6/930=7...(10) H PHE 41 + HB3 PHE 241 OK 31 78 - 39 - 930=15, 3.0/1063=5, 4.5/1615=4, 935/2.5=4...(11) H ASP 42 + HB3 PHE 241 OK 20 62 - 33 - 500=7, 505/2.5=4, 4.6/1615=4, 496/3.0=4...(12) H GLY 48 - HB3 PHE 241 lone 2 62 - 4 - ~121=3 H GLY 48 - HB3 PHE 41 lone 2 62 - 3 - ~121=3 H THR 68 - HB3 PHE 241 lone 0 48 - 1 - H THR 68 - HB3 PHE 41 lone 0 48 - 1 - H MET 98 - HB3 PHE 241 lone 0 50 - 0 - H MET 98 - HB3 PHE 41 lone 0 50 - 0 - Peak 1618 from c13no.peaks (8.21, 3.07, 40.32 ppm; 4.29 A): 2 out of 12 assignments used, quality = 0.55: H GLU 40 + HB3 PHE 41 OK 43 73 - 59 - 6.9=24, 4.6/930=14, 271/5.6=8, 2350/6.2=7...(10) H GLU 40 + HB3 PHE 241 OK 22 73 - 30 - 4.6/930=8, 3.0/1612=4, 7.1/1615=4, 6.4/1063=3...(11) H TYR 101 - HB3 PHE 41 lone 6 78 - 7 - 82=2 H TYR 101 - HB3 PHE 241 lone 5 78 - 7 - 82=2 H GLU 85 - HB3 PHE 41 lone 4 71 - 6 - 3.0/1613=2 H GLU 85 - HB3 PHE 241 lone 4 71 - 6 - 3.0/1613=2 H GLU 93 - HB3 PHE 41 lone 1 69 - 2 - H GLU 93 - HB3 PHE 241 lone 1 69 - 1 - H GLU 91 - HB3 PHE 41 lone 1 50 - 2 - H GLU 91 - HB3 PHE 241 lone 1 50 - 1 - H ALA 92 - HB3 PHE 41 lone 1 54 - 1 - H ALA 92 - HB3 PHE 241 lone 0 54 - 1 - Peak 1638 from c13no.peaks (8.38, 1.86, 41.90 ppm; 4.28 A): 2 out of 8 assignments used, quality = 1.00: * H ALA 55 + HB3 LEU 54 OK 98 99 - 99 - 4.3=98, 2134/2.9=14, 391/4.0=14, 803/3.1=12...(18) H ALA 55 + HB3 LEU 254 OK 83 99 - 84 - 1716/1.8=17, 2134/3.0=14, 1569=13, 391/3.8=13...(25) H ALA 55 - HB3 LEU 266 OK 20 92 - 22 - 1569=4, 4.3/1112=3, 4.9/2515=3, 6.9/1719=2...(9) H ALA 55 - HB3 LEU 66 OK 20 92 - 22 - 1569=3, 4.3/1112=3, 4.9/2515=3, 6.9/1719=2...(9) HE1 HIS 69 - HB3 LEU 254 lone 4 63 - 6 - 54=2 HE1 HIS 69 - HB3 LEU 54 lone 4 63 - 6 - 54=2 HE1 HIS 69 - HB3 LEU 266 lone 2 55 - 4 - 54=1 HE1 HIS 69 - HB3 LEU 66 lone 2 55 - 4 - 54=1 Peak 1639 from c13no.peaks (9.29, 1.86, 41.90 ppm; 4.26 A): 2 out of 8 assignments used, quality = 0.98: * H LEU 54 + HB3 LEU 54 OK 92 92 - 100 - 4.0=100 H LEU 54 + HB3 LEU 254 OK 78 92 - 85 - 1608/3.0=15, 1641/1.8=15, 393=14, 4.0/1109=12...(26) H LEU 54 - HB3 LEU 266 OK 20 83 - 24 - 3.6/1719=5, 393=4, 4.4/2515=3, 4.0/1112=3...(8) H LEU 54 - HB3 LEU 66 OK 20 83 - 24 - 3.6/1719=5, 393=4, 4.4/2515=3, 4.0/1112=3...(8) H GLY 47 - HB3 LEU 254 lone 8 91 - 8 - 703/2.9=2, 1641/1.8=2, 1608/3.0=1 H GLY 47 - HB3 LEU 54 lone 7 91 - 8 - 703/3.0=2, 1641/1.8=1, 1608/2.9=1 H GLY 47 - HB3 LEU 266 lone 2 82 - 2 - H GLY 47 - HB3 LEU 66 lone 2 82 - 2 - Peak 1641 from c13no.peaks (9.30, 1.67, 41.96 ppm; 4.37 A): 2 out of 4 assignments used, quality = 0.99: * H LEU 54 + HB2 LEU 54 OK 95 95 - 100 - 4.0=100 H LEU 54 + HB2 LEU 254 OK 81 95 - 86 - 1608/3.0=16, 4.4/907=14, 4.4/1352=13, 1639/1.8=13...(26) H GLY 47 - HB2 LEU 254 lone 8 94 - 9 - 703/2.9=3, 1608/3.0=1, 1639/1.8=1 H GLY 47 - HB2 LEU 54 lone 7 94 - 7 - 703/3.0=2, 1608/2.9=1, 1639/1.8=1, 798/4.3=1 Peak 1642 from c13no.peaks (8.01, 1.86, 41.87 ppm; 4.46 A): 8 out of 12 assignments used, quality = 0.93: * H LYS 67 + HB3 LEU 66 OK 61 61 - 100 - 4.2=100 H LYS 67 + HB3 LEU 266 OK 46 61 - 75 - 1651/1.8=11, 714/3.9=8, 4.6/712=8, 5.0/1122=8...(30) H ALA 96 + HB3 LEU 266 OK 21 96 - 22 - 126/3.9=12, 1651/1.8=5, 126/712=2, 4.6/57=1 H ALA 96 + HB3 LEU 66 OK 21 96 - 22 - 126/4.1=11, 1651/1.8=5, 126/712=2, 4.6/57=1 H ALA 96 + HB3 LEU 254 OK 18 96 - 18 - 130/1.8=5, ~906=3, ~1366=3, 129/2.9=2 H ALA 96 + HB3 LEU 54 OK 17 96 - 17 - 130/1.8=5, ~906=3, ~1366=3, 129/3.0=2 H LYS 67 + HB3 LEU 254 OK 12 62 - 20 - 5.0/1122=4, 3.6/1115=3, 4.6/712=2, 5.0/1121=2...(6) H LYS 67 + HB3 LEU 54 OK 12 62 - 20 - 5.0/1122=3, 3.6/1115=3, 4.6/712=2, 5.0/1121=2...(6) H ARG 94 - HB3 LEU 254 lone 4 74 - 6 - 170=1, 174/2.9=1 H ARG 94 - HB3 LEU 54 lone 4 74 - 5 - 170=1, 174/3.0=1 H ARG 94 - HB3 LEU 266 lone 3 74 - 5 - 4.5/57=2 H ARG 94 - HB3 LEU 66 lone 3 74 - 4 - 4.5/57=1 Peak 1643 from c13no.peaks (7.26, 1.86, 41.87 ppm; 4.10 A): 2 out of 12 assignments used, quality = 0.96: * H LEU 66 + HB3 LEU 66 OK 84 84 - 100 - 4.1=100 H LEU 66 + HB3 LEU 266 OK 74 84 - 87 - 713/1.8=16, 720/3.0=14, 712=14, 722/3.1=13...(32) H LEU 66 - HB3 LEU 254 OK 29 85 - 34 - 1518/3.1=9, 712=4, 725/1.8=3, 4.7/1122=3...(12) H LEU 66 - HB3 LEU 54 OK 28 85 - 33 - 1518/3.1=9, 712=4, 725/1.8=3, 4.7/1122=3...(12) H ARG 58 - HB3 LEU 66 OK 23 98 - 23 - 1649/3.1=4, 1650/1.8=4, 664/8.1=3, 1652/3.0=3...(6) H ARG 58 - HB3 LEU 266 OK 20 98 - 21 - 1649/3.1=4, 1650/1.8=4, 1652/3.0=3, 1900/3.0=3 H ARG 58 - HB3 LEU 254 OK 20 98 - 20 - 1528/6.2=6, 661/7.1=4, 656/8.5=2, 660/4.6=2...(7) H ARG 58 - HB3 LEU 54 OK 15 98 - 15 - 1528/7.5=4, 661/7.4=3, 660/4.3=1, 654/3.1=1...(6) H LEU 50 - HB3 LEU 266 poor 8 56 - 15 - 2648/3.0=4, 6.9/2705=3, 1650/1.8=2, 1649/3.1=1 H LEU 50 - HB3 LEU 66 poor 8 56 - 15 - 2648/3.0=4, 6.9/2705=3, 1650/1.8=1, 1649/3.1=1 H LEU 50 - HB3 LEU 254 lone 5 57 - 9 - 757/6.2=2, 595/2.9=1 H LEU 50 - HB3 LEU 54 lone 4 57 - 8 - 757/7.5=1 Peak 1644 from c13no.peaks (3.81, 1.86, 41.87 ppm; 4.08 A): 4 out of 32 assignments used, quality = 0.98: HA SER 63 + HB3 LEU 266 OK 61 98 - 63 - 1965=14, 1966/1.8=12, 2383/3.1=12, 2708/3.1=10...(16) HA LYS 67 + HB3 LEU 266 OK 61 86 - 71 - ~567=7, 1984/4.2=6, ~1903=6, ~1525=6...(32) HA LYS 67 + HB3 LEU 66 OK 61 86 - 71 - 6.0=31, ~567=9, 3.0/562=7, ~1903=6...(21) * HA SER 63 + HB3 LEU 66 OK 60 98 - 62 - 1965=13, 1966/1.8=12, 2383/3.1=11, 2708/3.1=10...(14) HA THR 68 - HB3 LEU 266 OK 39 98 - 40 - 1886=5, 3.0/848=3, 3.6/492=3, 5.8/1642=3...(17) HA THR 68 - HB3 LEU 66 OK 32 98 - 33 - 1886=5, 3.0/848=4, 857/8.6=3, 3.6/492=3...(12) HB3 SER 63 - HB3 LEU 266 OK 29 67 - 43 - 3.0/1965=9, ~1966=6, ~2383=6, ~2708=5...(16) HB3 SER 63 - HB3 LEU 66 OK 29 67 - 43 - 3.0/1965=9, ~1966=6, ~2383=6, ~2708=5...(17) HA PHE 70 - HB3 LEU 266 OK 26 96 - 27 - 1504=3, 3.0/1507=3, 1647/3.0=3, ~2656=3...(12) HA PHE 70 - HB3 LEU 66 OK 26 96 - 27 - 1504=3, 3.0/1507=3, 1647/3.0=3, ~2656=2...(12) HA LYS 67 - HB3 LEU 254 OK 11 87 - 13 - 6.3/1122=2, 5.4/1115=2, 3.0/1642=1, 6.3/1121=1 HA LYS 67 - HB3 LEU 54 OK 11 87 - 13 - 6.3/1122=2, 5.4/1115=2, 3.0/1642=1, 6.3/1121=1 HA SER 63 - HB3 LEU 54 OK 10 98 - 11 - 5.4/1880=2, 1965=2 HA THR 68 - HB3 LEU 254 OK 10 98 - 11 - 1886=1, 7.9/1122=1 HA THR 68 - HB3 LEU 54 OK 10 98 - 11 - 1886=2, 7.9/1122=1 HA SER 63 - HB3 LEU 254 OK 10 98 - 11 - 5.4/1880=2, 1965=2 HA PHE 70 - HB3 LEU 254 lone 4 97 - 4 - HA PHE 70 - HB3 LEU 54 lone 4 97 - 4 - HB3 SER 63 - HB3 LEU 54 lone 4 67 - 5 - 6.2/1880=2, 3.0/1965=1 HB3 SER 63 - HB3 LEU 254 lone 4 67 - 5 - 6.2/1880=2, 3.0/1965=1 HD2 PRO 46 - HB3 LEU 66 lone 2 56 - 4 - HD2 PRO 46 - HB3 LEU 266 lone 2 56 - 4 - HA3 GLY 48 - HB3 LEU 266 lone 2 76 - 2 - HA3 GLY 48 - HB3 LEU 66 lone 2 76 - 2 - HD2 PRO 46 - HB3 LEU 254 lone 2 57 - 3 - HD2 PRO 46 - HB3 LEU 54 lone 1 57 - 3 - HA3 GLY 99 - HB3 LEU 266 lone 1 96 - 1 - HA3 GLY 99 - HB3 LEU 66 lone 1 96 - 1 - HA3 GLY 48 - HB3 LEU 254 lone 1 77 - 1 - HA3 GLY 48 - HB3 LEU 54 lone 1 77 - 1 - HA3 GLY 99 - HB3 LEU 254 lone 1 96 - 1 - HA3 GLY 99 - HB3 LEU 54 lone 1 96 - 1 - Peak 1645 from c13no.peaks (3.79, 2.85, 58.03 ppm; 4.67 A): 6 out of 14 assignments used, quality = 1.00: HA LYS 67 + HA LEU 66 OK 85 97 - 88 - 5.4=66, ~714=10, 6.3/242=9, ~564=9...(20) HA LYS 67 + HA LEU 266 OK 78 97 - 81 - 1984/3.6=14, 3.0/1654=13, ~714=10, 6.3/242=9...(30) HA SER 63 + HA LEU 266 OK 55 86 - 64 - 1977/3.6=12, 2383/4.0=11, 1975/2.9=11, 1966/3.0=11...(20) HA SER 63 + HA LEU 66 OK 54 86 - 63 - 1977/3.6=12, 2383/4.0=11, 1966/3.0=11, 1975/3.0=10...(19) HA THR 68 + HA LEU 66 OK 54 82 - 65 - 7.5=24, 3.6/490=17, 857/7.2=7, 5.4/2178=7...(19) HA THR 68 + HA LEU 266 OK 50 82 - 60 - 3.6/490=17, 5.8/1654=7, 5.4/2178=7, 7.9/242=5...(23) HA PHE 70 - HA LEU 266 OK 39 92 - 43 - 6.4/490=8, 5.3/2178=7, 6.1/2176=4, 6.1/2177=4...(14) HA PHE 70 - HA LEU 66 OK 39 92 - 42 - 6.4/490=8, 5.3/2178=7, 6.1/2176=4, 6.1/2177=4...(15) HB3 SER 63 - HA LEU 266 OK 34 94 - 36 - ~1975=6, ~1966=6, ~1965=5, ~716=3...(14) HB3 SER 63 - HA LEU 66 OK 33 94 - 35 - ~1966=6, ~1975=6, ~1965=5, ~716=3...(14) HD2 PRO 46 - HA LEU 66 lone 6 90 - 7 - 2064/7.2=2 HD2 PRO 46 - HA LEU 266 lone 6 90 - 6 - 2064/8.1=1 HA3 GLY 99 - HA LEU 266 lone 1 65 - 2 - HA3 GLY 99 - HA LEU 66 lone 1 65 - 2 - Peak 1646 from c13no.peaks (3.81, 1.02, 41.87 ppm; 4.48 A): 4 out of 16 assignments used, quality = 0.99: HA SER 63 + HB2 LEU 266 OK 69 97 - 71 - 1966=17, 2383/3.1=14, 1965/1.8=13, 2708/3.1=12...(19) HA LYS 67 + HB2 LEU 66 OK 67 85 - 79 - 6.0=41, 3.0/567=15, ~1903=8, ~1525=7...(22) * HA SER 63 + HB2 LEU 66 OK 66 97 - 68 - 1966=17, 2383/3.1=14, 1965/1.8=12, 2708/3.1=12...(15) HA LYS 67 + HB2 LEU 266 OK 66 85 - 77 - 3.0/567=13, 6.3/1172=8, 1984/4.2=7, ~1903=7...(29) HA THR 68 - HB2 LEU 266 OK 41 98 - 42 - 5.8/567=7, 1886/1.8=5, 7.9/1172=4, 7.9/1171=4...(16) HB3 SER 63 - HB2 LEU 266 OK 33 66 - 51 - 3.0/1966=11, ~2383=7, ~1965=7, ~2708=7...(19) HB3 SER 63 - HB2 LEU 66 OK 33 66 - 50 - 3.0/1966=11, ~2383=7, ~1965=7, ~2708=7...(19) HA THR 68 - HB2 LEU 66 OK 31 98 - 32 - 5.8/567=8, 1886/1.8=5, 857/8.6=4, ~848=3...(10) HA PHE 70 - HB2 LEU 266 OK 27 96 - 28 - 1504/1.8=3, ~2656=3, 1647/3.0=3, 1648/3.1=3...(11) HA PHE 70 - HB2 LEU 66 OK 26 96 - 27 - 1504/1.8=3, ~2656=3, 1647/3.0=3, 1648/3.1=3...(11) HA3 GLY 48 - HB2 LEU 266 lone 2 75 - 3 - HD2 PRO 46 - HB2 LEU 266 lone 2 56 - 4 - HD2 PRO 46 - HB2 LEU 66 lone 2 56 - 4 - HA3 GLY 48 - HB2 LEU 66 lone 2 75 - 3 - HA3 GLY 99 - HB2 LEU 266 lone 1 95 - 2 - HA3 GLY 99 - HB2 LEU 66 lone 1 95 - 2 - Peak 1647 from c13no.peaks (3.81, 0.94, 26.69 ppm; 3.99 A): 4 out of 16 assignments used, quality = 0.97: HA LYS 67 + HG LEU 266 OK 60 90 - 67 - 3.0/1903=12, ~1525=7, ~570=7, ~1911=6...(25) HA SER 63 + HG LEU 266 OK 59 100 - 59 - 2383/2.1=13, 1967=13, 2708/2.1=10, 1966/3.0=9...(16) * HA SER 63 + HG LEU 66 OK 59 100 - 59 - 2383/2.1=13, 1967=12, 2708/2.1=10, 1966/3.0=9...(15) HA LYS 67 + HG LEU 66 OK 58 90 - 65 - 6.7=21, 3.0/1903=12, ~1525=7, ~570=7...(19) HA THR 68 - HG LEU 266 OK 40 100 - 40 - 3.6/2649=9, 5.8/1903=6, 1886/3.0=4, 7.9/818=3...(17) HA PHE 70 - HG LEU 66 OK 39 99 - 39 - 3.7/172=9, 5.6/139=6, 6.4/2649=4, 7.2/1901=4...(16) HA PHE 70 - HG LEU 266 OK 38 99 - 39 - 3.7/172=9, 5.6/139=6, 6.4/2649=4, 7.2/1901=4...(15) HA THR 68 - HG LEU 66 OK 34 100 - 34 - 3.6/2649=9, 5.8/1903=6, 1886/3.0=3, 857/8.9=3...(12) HB3 SER 63 - HG LEU 266 OK 27 70 - 39 - 3.0/1967=8, ~2383=7, ~2708=7, ~1966=4...(13) HB3 SER 63 - HG LEU 66 OK 27 70 - 39 - 3.0/1967=8, ~2383=7, ~2708=6, ~1966=4...(14) HA3 GLY 48 - HG LEU 266 lone 4 80 - 5 - 6.6/2648=2 HA3 GLY 48 - HG LEU 66 lone 4 80 - 5 - 6.6/2648=2 HD2 PRO 46 - HG LEU 66 lone 2 59 - 4 - 4.8/1901=1 HD2 PRO 46 - HG LEU 266 lone 2 59 - 3 - 4.8/1901=1 HA3 GLY 99 - HG LEU 266 lone 1 98 - 1 - HA3 GLY 99 - HG LEU 66 lone 1 98 - 1 - Peak 1648 from c13no.peaks (3.81, 0.28, 24.36 ppm; 4.72 A): 8 out of 16 assignments used, quality = 1.00: HA LYS 67 + QD1 LEU 66 OK 78 90 - 86 - 6.3=43, 3.0/1525=15, 5.4/242=12, ~1903=11...(28) HA LYS 67 + QD1 LEU 266 OK 76 90 - 84 - 3.0/1525=14, 5.4/242=13, ~1903=10, ~570=9...(33) HA SER 63 + QD1 LEU 266 OK 73 100 - 73 - 2383=23, 2708/2.1=16, 1967/2.1=13, 1966/3.1=12...(19) * HA SER 63 + QD1 LEU 66 OK 72 100 - 72 - 2383=23, 2708/2.1=16, 1967/2.1=13, 1966/3.1=12...(19) HA THR 68 + QD1 LEU 66 OK 66 100 - 66 - 7.9=22, 3.6/494=14, 5.8/1525=9, 857/7.5=7...(18) HA PHE 70 + QD1 LEU 66 OK 62 99 - 62 - 3.7/256=15, 5.6/141=11, 6.4/494=8, 3.0/2656=7...(20) HA PHE 70 + QD1 LEU 266 OK 62 99 - 62 - 3.7/256=15, 5.6/141=11, 6.4/494=8, 3.0/2656=7...(20) HA THR 68 + QD1 LEU 266 OK 60 100 - 60 - 3.6/494=15, 5.8/1525=8, 7.5/242=6, 7.9/821=5...(22) HB3 SER 63 - QD1 LEU 266 OK 37 71 - 52 - 3.0/2383=16, ~2708=10, ~1967=7, ~1966=6...(15) HB3 SER 63 - QD1 LEU 66 OK 36 71 - 51 - 3.0/2383=16, ~2708=10, ~1967=7, ~1966=6...(15) HD2 PRO 46 - QD1 LEU 66 lone 4 60 - 6 - 2064/7.5=1, 4.8/2621=1 HD2 PRO 46 - QD1 LEU 266 lone 4 60 - 6 - 4.8/2621=1 HA3 GLY 48 - QD1 LEU 66 lone 3 81 - 3 - HA3 GLY 48 - QD1 LEU 266 lone 3 81 - 3 - HA3 GLY 99 - QD1 LEU 66 lone 2 99 - 2 - HA3 GLY 99 - QD1 LEU 266 lone 2 99 - 2 - Peak 1649 from c13no.peaks (7.26, 0.28, 24.36 ppm; 4.21 A): 2 out of 6 assignments used, quality = 0.97: * H LEU 66 + QD1 LEU 66 OK 82 89 - 93 - 4.7=73, 3.0/242=18, 721/2.1=15, 713/3.1=14...(23) H LEU 66 + QD1 LEU 266 OK 81 89 - 91 - 722=21, 3.0/242=19, 721/2.1=14, 713/3.1=12...(33) H ARG 58 - QD1 LEU 66 OK 36 100 - 36 - 1900/2.1=4, 664/8.1=3, 1650/3.1=3, 663/158=3...(16) H ARG 58 - QD1 LEU 266 OK 36 100 - 36 - 1900/2.1=4, 664/8.6=3, 1650/3.1=3, 1652/4.0=3...(15) H LEU 50 - QD1 LEU 66 OK 13 60 - 21 - 6.9/2707=5, 2648/2.1=5, ~1266=2, 1650/3.1=1 H LEU 50 - QD1 LEU 266 OK 13 60 - 21 - 6.9/2707=5, 2648/2.1=5, ~1266=2, 1650/3.1=1 Peak 1650 from c13no.peaks (7.26, 1.02, 41.87 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.96: * H LEU 66 + HB2 LEU 66 OK 84 84 - 100 - 4.1=100 H LEU 66 + HB2 LEU 266 OK 76 84 - 91 - 713=18, 720/3.0=15, 722/3.1=14, 712/1.8=13...(33) H ARG 58 - HB2 LEU 66 OK 23 98 - 24 - 1649/3.1=4, 664/8.1=3, 1652/3.0=3, 1900/3.0=3...(7) H ARG 58 - HB2 LEU 266 OK 21 98 - 22 - 1649/3.1=4, 1652/3.0=3, 1900/3.0=3, 1327/4.2=3...(6) H LEU 50 - HB2 LEU 266 poor 9 56 - 17 - 6.9/2703=4, 2648/3.0=4, 1649/3.1=1, ~1266=1...(6) H LEU 50 - HB2 LEU 66 poor 9 56 - 16 - 6.9/2703=4, 2648/3.0=4, 1649/3.1=1, ~1266=1...(6) Peak 1651 from c13no.peaks (8.01, 1.02, 41.87 ppm; 4.74 A): 4 out of 6 assignments used, quality = 0.88: * H LYS 67 + HB2 LEU 66 OK 61 61 - 100 - 4.2=100 H LYS 67 + HB2 LEU 266 OK 50 61 - 83 - 5.0/1172=12, 3.6/945=12, 4.6/713=11, 5.0/1171=11...(31) H ALA 96 + HB2 LEU 266 OK 21 95 - 22 - 126/3.9=13, 1642/1.8=4, 126/713=2, 1654/3.0=1 H ALA 96 + HB2 LEU 66 OK 20 95 - 21 - 126/4.1=12, 1642/1.8=4, 126/713=2, 1654/3.0=1 H ARG 94 - HB2 LEU 266 lone 2 73 - 3 - H ARG 94 - HB2 LEU 66 lone 2 73 - 3 - Peak 1652 from c13no.peaks (7.26, 2.85, 58.03 ppm; 4.24 A): 2 out of 6 assignments used, quality = 0.95: * H LEU 66 + HA LEU 66 OK 82 82 - 100 - 3.0=100 H LEU 66 + HA LEU 266 OK 71 82 - 86 - 720=18, 714/3.6=15, 713/3.0=13, 4.7/242=12...(24) H ARG 58 - HA LEU 266 OK 23 97 - 24 - 664/7.6=4, 1649/4.0=3, 1327/3.6=3, 1650/3.0=3...(8) H ARG 58 - HA LEU 66 OK 22 97 - 23 - 1649/4.0=3, 1650/3.0=3, 1327/3.6=3, 664/8.8=3...(8) H LEU 50 - HA LEU 66 poor 6 54 - 11 - 2648/3.7=3, 1650/3.0=1, 1649/4.0=1 H LEU 50 - HA LEU 266 poor 6 54 - 11 - 2648/4.3=3, 1650/3.0=1, 1649/4.0=1 Peak 1653 from c13no.peaks (7.60, 2.85, 58.03 ppm; 4.47 A): 4 out of 4 assignments used, quality = 0.87: * H HIS 69 + HA LEU 66 OK 55 86 - 64 - 490=18, 1910/4.0=11, 2649/3.7=11, 2.9/2178=10...(17) H HIS 69 + HA LEU 266 OK 55 86 - 64 - 490=19, 1910/4.0=11, 2.9/2178=10, 2649/4.3=10...(19) H LYS 80 + HA LEU 66 OK 20 97 - 21 - 2649/3.7=5, 1910/4.0=4, 548/4.0=3, 851/6.3=1 H LYS 80 + HA LEU 266 OK 19 97 - 20 - 2649/4.3=4, 1910/4.0=4, 548/4.0=3, 5.1/946=1 Peak 1654 from c13no.peaks (7.99, 2.85, 58.03 ppm; 4.97 A): 2 out of 4 assignments used, quality = 0.99: * H LYS 67 + HA LEU 66 OK 95 95 - 100 - 3.6=100 H LYS 67 + HA LEU 266 OK 87 95 - 91 - 714/2.9=20, 5.0/242=15, 567/3.0=15, 1525/4.0=13...(31) H ALA 96 - HA LEU 266 OK 13 54 - 23 - 126/2.9=9, ~723=5, 1651/3.0=3, 1642/3.0=2 H ALA 96 - HA LEU 66 OK 13 54 - 23 - 126/3.0=9, ~723=4, 1651/3.0=3, 1642/3.0=2 Peak 1655 from c13no.peaks (1.87, 1.02, 41.87 ppm; 3.79 A): 2 out of 22 assignments used, quality = 0.99: * HB3 LEU 66 + HB2 LEU 66 OK 94 94 - 100 - 1.8=100 HB3 LEU 66 + HB2 LEU 266 OK 86 94 - 91 - 3.1/1172=12, 3.1/1171=10, 3.0/945=9, 1122/3.1=8...(41) HB3 LYS 67 - HB2 LEU 66 OK 33 78 - 43 - 7.2=14, 3.9/567=9, 3.0/1646=3, 7.5/713=3...(15) HB3 LYS 67 - HB2 LEU 266 OK 32 78 - 41 - 3.9/567=8, 7.0/1172=4, 562/4.2=3, 7.0/1171=3...(18) HB3 LEU 54 - HB2 LEU 266 OK 24 84 - 29 - 1122/3.1=4, ~1112=3, 1121/3.1=3, ~1109=3...(13) HB3 LEU 54 - HB2 LEU 66 OK 24 84 - 28 - 1122/3.1=4, ~1112=3, 1121/3.1=3, ~1109=3...(13) HB3 ARG 71 - HB2 LEU 266 poor 10 92 - 10 - 1164/3.0=1 HB3 ARG 71 - HB2 LEU 66 lone 9 92 - 10 - 1164/3.0=1 HB3 HIS 75 - HB2 LEU 266 lone 9 88 - 10 - ~2027=2, ~2176=1, ~2571=1 HB3 HIS 75 - HB2 LEU 66 lone 8 88 - 9 - ~2027=2, ~2571=1, ~2176=1 HB2 GLU 40 - HB2 LEU 266 lone 5 73 - 7 - ~287=4 HB2 GLU 40 - HB2 LEU 66 lone 5 73 - 7 - ~287=4 HB3 ARG 94 - HB2 LEU 266 lone 5 95 - 5 - HB3 ARG 94 - HB2 LEU 66 lone 5 95 - 5 - HB VAL 102 - HB2 LEU 266 lone 3 87 - 3 - HB VAL 102 - HB2 LEU 66 lone 3 87 - 3 - HB2 ARG 78 - HB2 LEU 266 lone 3 85 - 3 - HB2 ARG 78 - HB2 LEU 66 lone 3 85 - 3 - HB3 LYS 76 - HB2 LEU 266 lone 1 66 - 2 - HB3 LYS 76 - HB2 LEU 66 lone 1 66 - 2 - HB3 GLU 85 - HB2 LEU 66 lone 0 58 - 1 - HB3 GLU 85 - HB2 LEU 266 lone 0 58 - 1 - Peak 1656 from c13no.peaks (3.71, 1.60, 41.44 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.69: HA LYS 76 + HB3 LEU 279 OK 46 88 - 52 - 2578/1.8=18, 2188/3.1=16, 589/3.9=12, 3.0/1658=4...(12) * HA LYS 76 + HB3 LEU 79 OK 42 88 - 47 - 2578/1.8=17, 2188/3.1=15, 589/4.0=11, 3.0/1658=4...(10) Peak 1657 from c13no.peaks (3.71, 1.45, 41.44 ppm; 4.68 A): 2 out of 4 assignments used, quality = 0.69: HA LYS 76 + HB2 LEU 279 OK 46 76 - 61 - 1656/1.8=22, 2188/3.1=18, 589/3.9=14, 3.0/1660=4...(14) HA LYS 76 + HB2 LEU 79 OK 42 76 - 56 - 1656/1.8=20, 2188/3.1=16, 589/4.0=12, 3.0/1660=4...(13) HD3 PRO 43 - HB2 LEU 279 lone 5 58 - 9 - 589/3.9=2, 1.8/531=1, ~528=1 HD3 PRO 43 - HB2 LEU 79 lone 5 58 - 8 - 589/4.0=2, 1.8/531=1, ~528=1 Peak 1658 from c13no.peaks (7.61, 1.60, 41.44 ppm; 4.36 A): 2 out of 6 assignments used, quality = 0.99: * H LYS 80 + HB3 LEU 79 OK 97 97 - 100 - 4.2=100 H LYS 80 + HB3 LEU 279 OK 78 97 - 80 - 577/3.9=13, 1660/1.8=13, 2168/2.9=11, 550/3.0=11...(24) H LYS 76 - HB3 LEU 279 OK 30 60 - 50 - 3.0/1656=17, ~2578=10, ~1657=9, ~2188=7...(11) H LYS 76 - HB3 LEU 79 OK 28 60 - 46 - 3.0/1656=15, ~2578=10, ~1657=9, ~2188=7...(9) H HIS 69 - HB3 LEU 279 lone 5 70 - 6 - H HIS 69 - HB3 LEU 79 lone 5 70 - 6 - Peak 1659 from c13no.peaks (7.85, 1.60, 41.44 ppm; 3.96 A): 2 out of 10 assignments used, quality = 0.97: * H LEU 79 + HB3 LEU 79 OK 87 88 - 99 - 4.0=97, 1661/1.8=13, 586/3.1=12, 587/3.1=11...(17) H LEU 79 + HB3 LEU 279 OK 73 88 - 83 - 585/3.0=11, 586/3.1=11, 1661/1.8=11, 587/3.1=10...(28) H SER 83 - HB3 LEU 79 OK 27 100 - 27 - 671=5, 2169/3.0=4, 3.6/1681=3, 1661/1.8=3...(11) H SER 83 - HB3 LEU 279 OK 26 100 - 26 - 671=5, 2169/2.9=4, 3.6/1681=3, 1661/1.8=3...(10) H LEU 82 - HB3 LEU 279 OK 20 68 - 30 - 1497/2.9=5, 534=4, 3.0/1681=3, 7.0/1658=3...(11) H LEU 82 - HB3 LEU 79 OK 18 68 - 27 - 1497/3.0=5, 534=4, 3.0/1681=4, 4.3/2530=3...(10) H ALA 39 - HB3 LEU 279 lone 10 98 - 10 - 1661/1.8=2, 2169/2.9=1 H ALA 39 - HB3 LEU 79 lone 9 98 - 9 - 1661/1.8=2, 2169/3.0=1 H SER 72 - HB3 LEU 279 lone 3 70 - 4 - 1288/4.2=1 H SER 72 - HB3 LEU 79 lone 3 70 - 4 - 1288/4.2=1 Peak 1660 from c13no.peaks (7.61, 1.45, 41.44 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.99: * H LYS 80 + HB2 LEU 79 OK 96 96 - 100 - 4.2=100 H LYS 80 + HB2 LEU 279 OK 73 96 - 77 - 577/3.9=12, 1658/1.8=12, 2168/2.9=10, 550/3.0=10...(22) H LYS 76 - HB2 LEU 279 OK 26 58 - 45 - 3.0/2578=14, ~1656=11, ~2188=7, 1658/1.8=5...(11) H LYS 76 - HB2 LEU 79 OK 24 58 - 42 - 3.0/2578=13, ~1656=10, ~2188=7, 1658/1.8=4...(10) H HIS 69 - HB2 LEU 279 lone 5 68 - 7 - H HIS 69 - HB2 LEU 79 lone 5 68 - 6 - Peak 1661 from c13no.peaks (7.85, 1.45, 41.44 ppm; 3.92 A): 2 out of 10 assignments used, quality = 0.95: * H LEU 79 + HB2 LEU 79 OK 84 86 - 97 - 4.0=94, 1659/1.8=12, 586/3.1=11, 587/3.1=11...(14) H LEU 79 + HB2 LEU 279 OK 71 86 - 82 - 585/3.0=11, 586/3.1=11, 587/3.1=10, 1659/1.8=10...(28) H SER 83 - HB2 LEU 79 OK 18 99 - 19 - 671/1.8=4, 2169/3.0=4, 2201/3.1=2, 1919/3.0=2...(8) H SER 83 - HB2 LEU 279 OK 18 99 - 18 - 671/1.8=4, 2169/2.9=3, 2201/3.1=2, 1919/3.0=2...(7) H LEU 82 - HB2 LEU 279 OK 15 66 - 24 - 1497/2.9=5, 534/1.8=3, 7.0/1660=3, 3.9/1124=2...(9) H LEU 82 - HB2 LEU 79 OK 13 66 - 20 - 1497/3.0=5, 534/1.8=3, ~1681=2, 2201/3.1=2...(8) H ALA 39 - HB2 LEU 279 OK 10 96 - 11 - 1659/1.8=1, 2169/2.9=1 H ALA 39 - HB2 LEU 79 poor 10 96 - 10 - 1659/1.8=1, 2169/3.0=1 H SER 72 - HB2 LEU 279 lone 3 68 - 4 - 1288/4.2=1 H SER 72 - HB2 LEU 79 lone 3 68 - 4 - 1288/4.2=1 Peak 1663 from c13no.peaks (7.30, 1.22, 42.51 ppm; 3.99 A): 4 out of 6 assignments used, quality = 1.00: * H LEU 50 + HB2 LEU 50 OK 98 98 - 100 - 3.7=100 H LEU 50 + HB2 LEU 250 OK 82 98 - 84 - 597=17, 594/1.8=13, 592/3.0=12, 596/3.1=12...(25) QE PHE 41 + HB2 LEU 50 OK 50 100 - 50 - 279/3.1=7, ~2510=6, ~321=6, ~2507=6...(18) QE PHE 41 + HB2 LEU 250 OK 50 100 - 50 - 279/3.1=7, ~2510=6, ~321=6, ~2507=6...(18) HZ PHE 41 - HB2 LEU 50 OK 33 99 - 33 - ~279=4, 1665/1.8=4, 2104/3.1=3, ~1665=3...(14) HZ PHE 41 - HB2 LEU 250 OK 33 99 - 33 - ~279=4, 1665/1.8=4, 2104/3.1=3, ~1665=3...(14) Peak 1664 from c13no.peaks (8.80, 1.22, 42.51 ppm; 4.84 A): 2 out of 6 assignments used, quality = 1.00: * H HIS 51 + HB2 LEU 50 OK 98 98 - 100 - 4.4=100 H HIS 51 + HB2 LEU 250 OK 82 98 - 84 - 437/3.1=17, 5.2/2472=13, 3.6/317=13, 4.4/1258=12...(18) H ILE 61 - HB2 LEU 250 OK 42 99 - 42 - 2137/2.9=9, 1666/1.8=7, 750/6.5=6, 593/3.9=5...(14) H ILE 61 - HB2 LEU 50 OK 42 99 - 42 - 2137/3.0=9, 1666/1.8=7, 593/3.7=5, 2663/3.1=5...(14) H ASN 65 - HB2 LEU 250 poor 9 69 - 14 - 4.7/787=2, 2463/1.8=2, 414/2.9=2, 593/3.9=1 H ASN 65 - HB2 LEU 50 poor 9 69 - 13 - 4.7/787=2, 2463/1.8=2, 414/3.0=2, 593/3.7=1 Peak 1665 from c13no.peaks (7.30, 1.31, 42.51 ppm; 4.15 A): 4 out of 6 assignments used, quality = 1.00: * H LEU 50 + HB3 LEU 50 OK 98 98 - 100 - 3.7=100 H LEU 50 + HB3 LEU 250 OK 84 98 - 86 - 597/1.8=16, 594=15, 596/3.1=13, 592/3.0=13...(26) QE PHE 41 + HB3 LEU 250 OK 53 100 - 53 - 279/3.1=7, ~2510=7, ~321=7, ~2507=6...(18) QE PHE 41 + HB3 LEU 50 OK 53 100 - 53 - 279/3.1=7, ~2510=7, ~321=7, ~2507=6...(18) HZ PHE 41 - HB3 LEU 250 OK 35 100 - 36 - ~279=4, 1663/1.8=4, ~1663=4, 2104/3.1=4...(14) HZ PHE 41 - HB3 LEU 50 OK 35 100 - 35 - ~279=5, 1663/1.8=4, ~1663=4, 2104/3.1=4...(14) Peak 1666 from c13no.peaks (8.80, 1.31, 42.51 ppm; 4.81 A): 4 out of 6 assignments used, quality = 1.00: H HIS 51 + HB3 LEU 50 OK 98 98 - 100 - 4.4=100 H HIS 51 + HB3 LEU 250 OK 81 98 - 83 - 437/3.1=17, 5.2/2470=12, 1664/1.8=11, 428/2.9=11...(20) H ILE 61 + HB3 LEU 250 OK 53 100 - 53 - 2137/2.9=9, 1664/1.8=6, 750/6.5=6, 593/3.9=5...(22) H ILE 61 + HB3 LEU 50 OK 52 100 - 52 - 2137/3.0=9, 1664/1.8=6, 593/3.7=5, 2663/3.1=5...(22) H ASN 65 - HB3 LEU 250 OK 13 70 - 19 - 5.4/1048=3, 5.4/1057=2, 414/2.9=2, 4.7/2462=1...(7) H ASN 65 - HB3 LEU 50 OK 13 70 - 19 - 5.4/1048=3, 5.4/1057=2, 414/3.0=2, 4.7/2462=1...(7) Peak 1667 from c13no.peaks (7.52, 0.88, 42.81 ppm; 4.26 A): 2 out of 8 assignments used, quality = 0.99: * H LEU 45 + HB2 LEU 45 OK 94 94 - 100 - 3.9=100 H LEU 45 + HB2 LEU 245 OK 82 94 - 87 - 782=18, 779/1.8=15, 783/3.1=14, 1579/3.1=12...(27) H HIS 75 - HB2 LEU 245 OK 31 100 - 31 - 527/4.8=5, 524/7.2=4, 1668/1.8=4, 2672/3.1=3...(10) H HIS 75 - HB2 LEU 45 OK 30 100 - 30 - 527/4.8=5, 524/6.8=5, 1668/1.8=4, 2672/3.1=3...(10) H ARG 78 - HB2 LEU 245 OK 14 94 - 15 - 1668/1.8=1, 776/4.8=1, 2592/3.0=1, 6.3/1735=1...(6) H ARG 78 - HB2 LEU 45 OK 13 94 - 14 - 1668/1.8=1, 776/4.8=1, 2592/3.0=1, 6.3/1735=1...(6) HE21 GLN 81 - HB2 LEU 245 lone 2 84 - 3 - HE21 GLN 81 - HB2 LEU 45 lone 2 84 - 3 - Peak 1668 from c13no.peaks (7.52, 1.24, 42.81 ppm; 3.83 A): 2 out of 16 assignments used, quality = 0.96: * H LEU 45 + HB3 LEU 45 OK 87 90 - 96 - 3.9=92, 783/3.1=12, 1579/3.1=10, 2592/3.0=8...(14) H LEU 45 + HB3 LEU 245 OK 72 90 - 80 - 779=16, 782/1.8=13, 783/3.1=11, 1579/3.1=10...(25) H HIS 75 - HB3 LEU 245 OK 24 98 - 25 - 527/4.8=4, 1667/1.8=4, 524/7.2=3, 2672/3.1=3...(10) H HIS 75 - HB3 LEU 45 OK 23 98 - 24 - 527/4.8=4, 524/6.8=4, 1667/1.8=3, 2672/3.1=3...(9) H LEU 45 - HB2 LEU 250 OK 10 53 - 19 - 790/6.8=4, 3.9/1010=3, 779=3, 785/1.8=2...(6) H LEU 45 - HB2 LEU 50 poor 10 53 - 19 - 790/6.7=4, 3.9/1010=3, 779=2, 3.0/377=2...(6) H ARG 78 - HB3 LEU 245 lone 8 90 - 9 - 1667/1.8=2, 2592/3.0=1, 776/4.8=1, 2672/3.1=1 H ARG 78 - HB3 LEU 45 lone 8 90 - 9 - 1667/1.8=2, 776/4.8=1, 2592/3.0=1, 2672/3.1=1 H HIS 75 - HB2 LEU 50 lone 2 61 - 4 - 531/5.6=2 H HIS 75 - HB2 LEU 250 lone 2 61 - 4 - 531/6.0=2 HE21 GLN 81 - HB3 LEU 45 lone 2 80 - 2 - HE21 GLN 81 - HB3 LEU 245 lone 2 80 - 2 - H ARG 78 - HB2 LEU 50 lone 1 53 - 2 - H ARG 78 - HB2 LEU 250 lone 1 53 - 2 - HE21 GLN 81 - HB2 LEU 250 lone 0 45 - 1 - HE21 GLN 81 - HB2 LEU 50 lone 0 45 - 1 - Peak 1669 from c13no.peaks (7.93, 1.24, 42.81 ppm; 4.87 A): 4 out of 16 assignments used, quality = 0.85: H GLY 49 + HB3 LEU 245 OK 51 71 - 72 - 3.0/2096=14, 3.0/2097=14, 1670/1.8=12, 865=10...(19) * H GLY 49 + HB3 LEU 45 OK 51 71 - 71 - 3.0/2096=14, 3.0/2097=14, 1670/1.8=12, 865=10...(19) H GLY 49 + HB2 LEU 50 OK 22 39 - 56 - 7.0=34, 598/3.7=14, 3.0/2361=5, 872/2.9=5...(8) H GLY 49 + HB2 LEU 250 OK 22 39 - 56 - 598/3.9=11, 4.6/597=7, 2091/6.0=6, 6.3/317=6...(16) H PHE 70 - HB3 LEU 245 lone 6 76 - 8 - 1670/1.8=1 H PHE 70 - HB3 LEU 45 lone 6 76 - 8 - 1670/1.8=1 H THR 64 - HB2 LEU 250 poor 5 34 - 15 - ~1680=4, 4.0/787=2, 598/3.9=2 H THR 64 - HB2 LEU 50 poor 5 34 - 15 - ~1680=4, 4.0/787=2, 598/3.7=2 H GLN 81 - HB3 LEU 245 lone 4 86 - 5 - 1670/1.8=2 H GLN 81 - HB3 LEU 45 lone 4 86 - 5 - 1670/1.8=2 H PHE 70 - HB2 LEU 250 lone 4 42 - 10 - 598/3.9=1 H PHE 70 - HB2 LEU 50 lone 4 42 - 9 - 598/3.7=1 H THR 64 - HB3 LEU 245 lone 2 64 - 4 - H THR 64 - HB3 LEU 45 lone 2 64 - 4 - H GLN 81 - HB2 LEU 250 lone 2 49 - 4 - H GLN 81 - HB2 LEU 50 lone 2 49 - 4 - Peak 1670 from c13no.peaks (7.93, 0.88, 42.81 ppm; 5.36 A): 2 out of 10 assignments used, quality = 0.77: H GLY 49 + HB2 LEU 245 OK 53 67 - 79 - ~2096=14, ~2097=14, 3.0/1693=13, ~1998=12...(17) * H GLY 49 + HB2 LEU 45 OK 52 67 - 78 - ~2096=14, ~2097=14, 3.0/1693=13, ~1998=12...(16) H ALA 57 - HB2 LEU 45 poor 7 59 - 12 - 8.9/94=4, 6.4/1023=2, 476=2, 7.0/1011=1 H ALA 57 - HB2 LEU 245 poor 7 59 - 12 - 8.9/94=4, 6.4/1023=2, 7.0/1011=1, 476=1 H GLN 81 - HB2 LEU 245 lone 7 94 - 7 - 7.2/1009=1 H GLN 81 - HB2 LEU 45 lone 6 94 - 7 - 7.2/1009=1 H PHE 70 - HB2 LEU 245 lone 6 72 - 9 - 1669/1.8=1, 3.0/1687=1, 6.8/1687=1 H PHE 70 - HB2 LEU 45 lone 6 72 - 8 - 1669/1.8=1, 3.0/1687=1, 6.8/1687=1 H THR 64 - HB2 LEU 245 lone 2 59 - 4 - H THR 64 - HB2 LEU 45 lone 2 59 - 4 - Peak 1671 from c13no.peaks (8.26, 1.68, 42.51 ppm; 3.62 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1672 from c13no.peaks (8.26, 1.60, 42.51 ppm; 3.52 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1673 from c13no.peaks (8.02, 1.60, 42.51 ppm; 3.72 A): 0 out of 4 assignments used, low quality = 0.39: H ALA 96 - HB2 LEU 282 OK 13 95 - 14 - 124/3.0=8, ~1677=2, 7.9/177=1 H ALA 96 - HB2 LEU 82 OK 13 95 - 13 - 124/3.0=8, ~1677=2, 7.9/177=1 H ARG 94 - HB2 LEU 282 OK 11 79 - 14 - 177=9, 3.0/266=3 H ARG 94 - HB2 LEU 82 OK 10 79 - 13 - 177=9, 3.0/266=3 Peak 1674 from c13no.peaks (8.02, 1.68, 42.51 ppm; 3.69 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1675 from c13no.peaks (8.46, 1.60, 42.51 ppm; 4.81 A): 0 out of 6 assignments used, low quality = 0.30: H ASP 36 - HB2 LEU 282 OK 20 92 - 21 - 94=10, 117/6.3=10, 114/6.3=1 H ASP 36 - HB2 LEU 82 OK 13 92 - 14 - 94=7, 117/7.5=5 H GLU 90 - HB2 LEU 282 lone 4 93 - 4 - 208/7.3=2, 3.6/266=1 H GLU 90 - HB2 LEU 82 lone 4 93 - 4 - 208/7.3=2, 3.6/266=1 H GLY 99 - HB2 LEU 282 lone 1 87 - 1 - H GLY 99 - HB2 LEU 82 lone 1 87 - 1 - Peak 1676 from c13no.peaks (4.32, 1.62, 42.90 ppm; 3.24 A): 0 out of 8 assignments used, low quality = 0.00: HA GLU 40 - HB2 LEU 282 poor 4 19 - 18 - 288/1.8=13, 288/3.0=4 HA GLU 40 - HB2 LEU 82 poor 3 19 - 17 - 288/1.8=12, 288/3.0=4 HA ALA 39 - HB2 LEU 282 lone 3 30 - 9 - 1677/1.8=4, 2317/4.0=1, 3.0/1684=1 HA ALA 39 - HB2 LEU 82 lone 3 30 - 9 - 1677/1.8=4, 2317/3.9=1, 3.0/1684=1 HA ALA 96 - HB2 LEU 282 lone 2 33 - 6 - 1677/1.8=3, ~124=2 HA ALA 96 - HB2 LEU 82 lone 2 33 - 5 - 1677/1.8=3, ~124=2 HA ASN 65 - HB2 LEU 82 lone 0 18 - 2 - HA ASN 65 - HB2 LEU 282 lone 0 18 - 2 - Peak 1677 from c13no.peaks (4.32, 1.78, 42.90 ppm; 4.20 A): 0 out of 8 assignments used, low quality = 0.19: HA ALA 39 - HB3 LEU 282 OK 10 44 - 23 - 1676/1.8=8, 5.4/288=7, 2317/4.0=2, 3.0/1685=2 HA ALA 39 - HB3 LEU 82 OK 10 44 - 23 - 1676/1.8=8, 5.4/288=7, 2317/3.9=2, 3.0/1685=2 HA GLU 40 - HB3 LEU 282 poor 9 29 - 32 - 288=17, 1676/1.8=10, 288/3.0=6 HA GLU 40 - HB3 LEU 82 poor 9 29 - 31 - 288=16, 1676/1.8=9, 288/3.0=6 HA ALA 96 - HB3 LEU 282 poor 8 48 - 16 - ~1673=6, 1676/1.8=5, ~124=4 HA ALA 96 - HB3 LEU 82 poor 7 48 - 15 - ~1673=6, 1676/1.8=5, ~124=4 HA ASN 65 - HB3 LEU 82 lone 1 28 - 5 - 5.3/1679=2, 1676/1.8=1 HA ASN 65 - HB3 LEU 282 lone 1 28 - 5 - 5.3/1679=2, 1676/1.8=1 Peak 1678 from c13no.peaks (3.87, 1.62, 42.90 ppm; 4.53 A): 0 out of 14 assignments used, low quality = 0.35: ! HA LEU 79 - HB2 LEU 82 OK 20 37 - 54 - 2174/3.0=15, 1679/1.8=12, 2519/3.9=11, 2175/3.1=10...(13) HA LEU 79 - HB2 LEU 282 OK 19 37 - 53 - 2174/3.0=14, 1679/1.8=11, 2519/4.0=11, 2175/3.1=10...(13) HA THR 64 - HB2 LEU 82 poor 6 35 - 17 - 1679/1.8=4, 1497/3.9=2, ~1685=1, ~248=1...(7) HA THR 64 - HB2 LEU 282 poor 6 35 - 17 - 1679/1.8=4, 1497/4.0=2, ~1685=1, 3.0/1684=1...(7) HD3 PRO 37 - HB2 LEU 82 lone 2 38 - 6 - 1679/1.8=1 HD2 PRO 37 - HB2 LEU 82 lone 2 38 - 6 - 1679/1.8=1 HD2 PRO 37 - HB2 LEU 282 lone 2 38 - 5 - 1679/1.8=1 HD3 PRO 37 - HB2 LEU 282 lone 2 38 - 5 - 1679/1.8=1 HD2 PRO 43 - HB2 LEU 82 lone 1 25 - 5 - 1679/1.8=1 HD2 PRO 43 - HB2 LEU 282 lone 1 25 - 5 - 1679/1.8=1 HB2 SER 100 - HB2 LEU 82 lone 1 32 - 2 - HB2 SER 100 - HB2 LEU 282 lone 1 32 - 2 - HB3 SER 88 - HB2 LEU 282 lone 1 30 - 2 - HB3 SER 88 - HB2 LEU 82 lone 1 30 - 2 - Peak 1679 from c13no.peaks (3.87, 1.78, 42.90 ppm; 4.49 A): 2 out of 14 assignments used, quality = 0.45: * HA LEU 79 + HB3 LEU 82 OK 26 53 - 49 - 2174/3.0=15, 1678/1.8=12, 2519/3.9=10, 2175/3.1=10...(10) HA LEU 79 + HB3 LEU 282 OK 26 53 - 49 - 2174/3.0=14, 1678/1.8=12, 2519/4.0=10, 2175/3.1=10...(10) HA THR 64 - HB3 LEU 82 poor 9 50 - 18 - 1678/1.8=4, 1497/3.9=2, 3.0/1685=2, ~248=1...(7) HA THR 64 - HB3 LEU 282 poor 9 50 - 17 - 1678/1.8=4, 1497/4.0=2, 3.0/1685=2, ~248=1...(7) HD3 PRO 37 - HB3 LEU 82 lone 3 54 - 5 - 1678/1.8=1 HD2 PRO 37 - HB3 LEU 82 lone 3 54 - 5 - 1678/1.8=1 HD2 PRO 43 - HB3 LEU 82 lone 3 38 - 7 - HD2 PRO 43 - HB3 LEU 282 lone 3 38 - 7 - HD2 PRO 37 - HB3 LEU 282 lone 3 54 - 5 - 1678/1.8=1 HD3 PRO 37 - HB3 LEU 282 lone 3 54 - 5 - 1678/1.8=1 HB2 SER 100 - HB3 LEU 82 lone 1 46 - 2 - HB2 SER 100 - HB3 LEU 282 lone 1 46 - 2 - HB3 SER 88 - HB3 LEU 282 lone 1 44 - 1 - HB3 SER 88 - HB3 LEU 82 lone 1 44 - 1 - Peak 1680 from c13no.peaks (3.86, 0.91, 25.68 ppm; 4.37 A): 0 out of 14 assignments used, low quality = 0.24: HA THR 64 - QD1 LEU 250 OK 13 82 - 16 - 3.0/1686=4, 2033/5.1=1, 5.4/1967=1, ~787=1 HA THR 64 - QD1 LEU 50 OK 13 82 - 16 - 3.0/1686=3, 2033/5.2=1, 5.4/1967=1, ~787=1 HD2 PRO 43 - QD1 LEU 250 poor 8 68 - 12 - 4.8/1578=5, 6.8/125=3, 8.8/279=1, 7.0/1610=1 HD2 PRO 43 - QD1 LEU 50 poor 8 68 - 11 - 4.8/1578=5, 6.8/125=3, 8.8/279=1, 7.0/1610=1 HA LEU 79 - QD1 LEU 250 lone 6 81 - 7 - 1679/1368=1 HA LEU 79 - QD1 LEU 50 lone 6 81 - 7 - 1679/1368=1 HD2 PRO 37 - QD1 LEU 250 lone 1 85 - 1 - HD3 PRO 37 - QD1 LEU 250 lone 1 85 - 1 - HD3 PRO 37 - QD1 LEU 50 lone 1 85 - 1 - HD2 PRO 37 - QD1 LEU 50 lone 1 85 - 1 - HB2 SER 100 - QD1 LEU 250 lone 1 78 - 1 - HB2 SER 100 - QD1 LEU 50 lone 1 78 - 1 - HB3 SER 88 - QD1 LEU 250 lone 0 66 - 1 - HB3 SER 88 - QD1 LEU 50 lone 0 66 - 1 - Peak 1681 from c13no.peaks (1.61, 4.32, 56.11 ppm; 3.17 A): 2 out of 14 assignments used, quality = 0.51: * HB2 LEU 82 + HA LEU 82 OK 41 41 - 100 - 3.0=100 HB2 LEU 82 + HA LEU 282 OK 17 41 - 41 - 3.0/1682=7, 1684/3.0=6, 3.1/1361=5, 1683/4.0=4...(17) HB3 LEU 79 - HA LEU 82 poor 8 46 - 18 - ~2519=3, 534/3.0=2, ~1678=2, ~1497=2...(7) HB3 LEU 79 - HA LEU 282 poor 7 46 - 17 - ~2519=3, 534/3.0=2, ~1497=2, ~1679=2...(6) HG LEU 50 - HA LEU 282 lone 2 26 - 7 - ~1368=3 HG LEU 50 - HA LEU 82 lone 2 26 - 6 - ~1368=3 HB2 ARG 52 - HA LEU 282 lone 1 46 - 3 - 2530/4.0=1 HB2 ARG 52 - HA LEU 82 lone 1 46 - 3 - HB2 PRO 46 - HA LEU 282 lone 1 33 - 2 - HB2 PRO 46 - HA LEU 82 lone 1 33 - 2 - HG2 LYS 67 - HA LEU 282 lone 0 25 - 2 - HG2 LYS 67 - HA LEU 82 lone 0 25 - 2 - HD2 LYS 76 - HA LEU 282 lone 0 31 - 0 - HD2 LYS 76 - HA LEU 82 lone 0 31 - 0 - Peak 1682 from c13no.peaks (1.74, 4.32, 56.11 ppm; 3.32 A): 2 out of 8 assignments used, quality = 0.49: HG LEU 82 + HA LEU 82 OK 38 43 - 88 - 3.7=74, 2.1/1361=14, 532/3.0=12, 667/3.6=10...(12) HG LEU 82 + HA LEU 282 OK 19 43 - 44 - 532/3.0=9, 2.1/1361=7, 3.0/1681=6, 667/3.6=5...(15) HG LEU 54 - HA LEU 82 poor 5 46 - 11 - 2.1/1361=2, 532/3.0=2, 2529/4.1=1, 667/3.6=1 HG LEU 54 - HA LEU 282 poor 5 46 - 10 - 2.1/1361=2, 532/3.0=2, 2529/4.0=1, 667/3.6=1 HD3 LYS 77 - HA LEU 82 lone 0 25 - 1 - HD3 LYS 77 - HA LEU 282 lone 0 25 - 1 - HG3 ARG 94 - HA LEU 82 lone 0 24 - 1 - HG3 ARG 94 - HA LEU 282 lone 0 24 - 1 - Reference assignment not found: HB3 LEU 82 - HA LEU 82 Peak 1683 from c13no.peaks (0.89, 1.62, 42.90 ppm; 2.84 A): 0 out of 10 assignments used, low quality = 0.35: ! QD2 LEU 82 - HB2 LEU 82 OK 27 33 - 83 - 3.1=78, 2527/3.0=10, 535/3.9=5, ~1682=5 QD2 LEU 82 - HB2 LEU 282 OK 11 33 - 33 - 2530=5, 2527/3.0=5, 2529/3.0=4, 535/4.0=3...(13) QD2 LEU 54 - HB2 LEU 82 lone 3 37 - 7 - 1361/3.0=1, 2516/3.0=1 QD2 LEU 54 - HB2 LEU 282 lone 2 37 - 7 - 1361/3.0=1, 2516/3.0=1 QG1 VAL 102 - HB2 LEU 282 lone 1 38 - 3 - QG1 VAL 102 - HB2 LEU 82 lone 1 38 - 3 - QG2 VAL 102 - HB2 LEU 82 lone 1 34 - 3 - QG2 VAL 102 - HB2 LEU 282 lone 1 34 - 3 - HB2 LEU 45 - HB2 LEU 82 lone 1 33 - 2 - HB2 LEU 45 - HB2 LEU 282 lone 1 33 - 2 - Peak 1684 from c13no.peaks (7.88, 1.62, 42.90 ppm; 3.87 A): 2 out of 10 assignments used, quality = 0.52: * H LEU 82 + HB2 LEU 82 OK 37 38 - 98 - 3.9=94, 1685/1.8=17, 532/3.0=16, 4.3/1683=14...(11) H LEU 82 + HB2 LEU 282 OK 23 38 - 62 - 534=13, 532/3.0=12, 1685/1.8=9, 535/3.1=9...(17) H ALA 39 - HB2 LEU 282 poor 4 28 - 15 - 3.0/1676=6, ~1677=3, 1685/1.8=2, 33/3.0=1...(6) H ALA 39 - HB2 LEU 82 poor 4 28 - 15 - 3.0/1676=6, ~1677=3, 1685/1.8=2, 33/3.0=1...(6) H THR 64 - HB2 LEU 82 poor 3 22 - 11 - 3.0/1678=2, 1685/1.8=2, ~1679=2, 248/3.0=2...(6) H THR 64 - HB2 LEU 282 poor 3 22 - 11 - 3.0/1678=2, 1685/1.8=2, ~1679=2, 248/3.0=1...(6) H GLY 49 - HB2 LEU 282 lone 1 19 - 6 - 1685/1.8=1 H GLY 49 - HB2 LEU 82 lone 1 19 - 6 - 1685/1.8=1 H PHE 70 - HB2 LEU 82 lone 0 18 - 3 - H PHE 70 - HB2 LEU 282 lone 0 18 - 2 - Peak 1685 from c13no.peaks (7.89, 1.78, 42.90 ppm; 3.84 A): 2 out of 10 assignments used, quality = 0.62: * H LEU 82 + HB3 LEU 82 OK 49 50 - 97 - 3.9=92, 1684/1.8=17, 532/3.0=15, 2525/3.1=12...(10) H LEU 82 + HB3 LEU 282 OK 26 50 - 53 - 532/3.0=11, 1684/1.8=11, 2525/3.1=8, 3.0/2344=8...(13) H THR 64 - HB3 LEU 82 poor 5 45 - 12 - 3.0/1679=2, 248/3.0=2, ~1678=1, 1933/3.0=1...(6) H THR 64 - HB3 LEU 282 poor 5 45 - 11 - 3.0/1679=2, 248/3.0=2, ~1678=1, 1933/3.0=1...(6) H ALA 39 - HB3 LEU 282 poor 5 29 - 18 - 3.0/1677=5, 6.2/288=4, ~1676=4, 1684/1.8=2...(6) H ALA 39 - HB3 LEU 82 poor 5 29 - 18 - 3.0/1677=5, 6.2/288=4, ~1676=3, 1684/1.8=2...(6) H GLY 49 - HB3 LEU 282 lone 3 42 - 7 - 6.9/1368=3, 872/1.8=1 H GLY 49 - HB3 LEU 82 lone 3 42 - 7 - 6.9/1368=3, 872/1.8=1 H PHE 70 - HB3 LEU 82 lone 1 39 - 3 - H PHE 70 - HB3 LEU 282 lone 1 39 - 3 - Peak 1686 from c13no.peaks (7.90, 0.91, 25.68 ppm; 4.29 A): 6 out of 8 assignments used, quality = 0.71: H GLY 49 + QD1 LEU 50 OK 34 80 - 43 - 6.9=24, 598/4.5=9, 872/2.1=7, ~2361=2...(7) H GLY 49 + QD1 LEU 250 OK 28 80 - 35 - 872/2.1=8, 863/4.4=7, 4.6/599=5, 861/6.5=4...(13) H THR 64 + QD1 LEU 250 OK 13 82 - 16 - 3.0/1680=7, 3.6/1967=2, 598/4.4=1 H THR 64 + QD1 LEU 50 OK 13 82 - 15 - 3.0/1680=7, 3.6/1967=2, 598/4.5=1 H LEU 82 + QD1 LEU 250 OK 11 68 - 17 - 3.9/1368=9, 5.0/1368=3, 4.6/669=2 H LEU 82 + QD1 LEU 50 OK 11 68 - 16 - 3.9/1368=9, 5.0/1368=3, 4.6/669=2 H PHE 70 - QD1 LEU 250 lone 4 77 - 5 - H PHE 70 - QD1 LEU 50 lone 4 77 - 5 - Peak 1687 from c13no.peaks (3.79, 0.88, 42.81 ppm; 4.34 A): 2 out of 14 assignments used, quality = 0.99: * HD2 PRO 46 + HB2 LEU 45 OK 91 98 - 93 - 4.8=75, 2055/3.1=18, 1.8/2061=17, ~2065=12...(14) HD2 PRO 46 + HB2 LEU 245 OK 84 98 - 85 - 2056=18, 2055/3.1=18, 1.8/2061=15, ~2062=11...(20) HA THR 68 - HB2 LEU 245 OK 13 80 - 16 - 1888/4.8=3, 1688/1.8=2, 3.2/1010=2, 1999/3.1=1...(7) HA THR 68 - HB2 LEU 45 OK 13 80 - 16 - 1888/4.8=3, 1688/1.8=2, 3.2/1010=2, 2666/3.1=1...(7) HA LYS 67 - HB2 LEU 245 lone 7 99 - 7 - HA LYS 67 - HB2 LEU 45 lone 7 99 - 7 - HA PHE 70 - HB2 LEU 245 lone 7 92 - 7 - 1999/3.1=1 HA PHE 70 - HB2 LEU 45 lone 6 92 - 7 - 1999/3.1=1 HB3 SER 63 - HB2 LEU 245 lone 5 99 - 5 - HB3 SER 63 - HB2 LEU 45 lone 5 99 - 5 - HA SER 63 - HB2 LEU 245 lone 5 84 - 5 - HA SER 63 - HB2 LEU 45 lone 4 84 - 5 - HA3 GLY 99 - HB2 LEU 245 lone 2 59 - 3 - HA3 GLY 99 - HB2 LEU 45 lone 2 59 - 3 - Peak 1688 from c13no.peaks (3.79, 1.25, 42.81 ppm; 4.59 A): 2 out of 28 assignments used, quality = 0.99: * HD2 PRO 46 + HB3 LEU 45 OK 96 98 - 98 - 4.8=89, 2056/1.8=22, 2055/3.1=20, ~2061=16...(15) HD2 PRO 46 + HB3 LEU 245 OK 86 98 - 87 - 2056/1.8=20, 2055/3.1=19, ~2061=14, ~2062=12...(20) HA THR 68 - HB3 LEU 245 OK 15 80 - 19 - 1888/4.8=4, 1687/1.8=2, 1999/3.1=2, 1887/6.6=2...(7) HA THR 68 - HB3 LEU 45 OK 15 80 - 19 - 1888/4.8=4, 1687/1.8=2, 1887/6.6=2, 1999/3.1=2...(7) HA LYS 67 - HB3 LEU 245 lone 8 99 - 8 - 1687/1.8=1 HA LYS 67 - HB3 LEU 45 lone 8 99 - 8 - 1687/1.8=1 HA PHE 70 - HB3 LEU 245 lone 7 93 - 8 - 1999/3.1=1, 1687/1.8=1, 2666/3.1=1 HA PHE 70 - HB3 LEU 45 lone 7 93 - 7 - 1999/3.1=1, 1687/1.8=1, 2666/3.1=1 HA THR 68 - HB2 LEU 50 poor 7 31 - 22 - 1889/5.6=3, 3.0/787=3, 857=2, 3.0/850=1...(14) HA THR 68 - HB2 LEU 250 poor 7 31 - 22 - 1889/6.0=3, 3.0/787=3, 857=2, ~2462=1...(13) HD2 PRO 46 - HB2 LEU 250 poor 6 43 - 15 - 4.8/1010=3, 3.8/377=3, 2064=2, 1.8/2063=2...(6) HD2 PRO 46 - HB2 LEU 50 poor 6 43 - 14 - 4.8/1010=3, 3.8/377=3, 2064=2, 1.8/2063=2...(6) HB3 SER 63 - HB3 LEU 245 lone 6 100 - 6 - HB3 SER 63 - HB3 LEU 45 lone 5 100 - 5 - HA SER 63 - HB3 LEU 245 lone 5 84 - 6 - HA SER 63 - HB3 LEU 45 lone 5 84 - 6 - HA LYS 67 - HB2 LEU 250 lone 3 45 - 6 - 3.6/850=1, 4.8/857=1 HA LYS 67 - HB2 LEU 50 lone 3 45 - 6 - 3.6/850=1, 4.8/857=1 HA3 GLY 99 - HB3 LEU 245 lone 2 60 - 4 - HA3 GLY 99 - HB3 LEU 45 lone 2 60 - 4 - HA SER 63 - HB2 LEU 250 lone 2 33 - 6 - 1967/3.1=2 HA SER 63 - HB2 LEU 50 lone 2 33 - 6 - 1967/3.1=2 HB3 SER 63 - HB2 LEU 250 lone 2 45 - 3 - ~1967=1 HB3 SER 63 - HB2 LEU 50 lone 2 45 - 3 - ~1967=1 HA PHE 70 - HB2 LEU 250 lone 1 38 - 4 - HA PHE 70 - HB2 LEU 50 lone 1 38 - 4 - HA3 GLY 99 - HB2 LEU 250 lone 0 21 - 1 - HA3 GLY 99 - HB2 LEU 50 lone 0 21 - 1 - Peak 1689 from c13no.peaks (3.20, 1.25, 42.81 ppm; 5.50 A): 2 out of 16 assignments used, quality = 1.00: * HD3 PRO 46 + HB3 LEU 45 OK 100 100 - 100 - 4.8=100 HD3 PRO 46 + HB3 LEU 245 OK 94 100 - 95 - 2062/3.1=23, 2061/1.8=22, ~2056=19, ~2055=18...(22) HD3 ARG 58 - HB3 LEU 245 OK 26 86 - 31 - 7.8/92=4, ~1395=4, 1691/1.8=4, ~2363=3...(12) HD3 ARG 58 - HB3 LEU 45 OK 25 86 - 30 - 7.8/92=4, ~1395=4, 1691/1.8=4, ~2363=3...(12) HD3 ARG 78 - HB3 LEU 245 OK 21 99 - 20 - 1735/1.8=5, ~1733=3, 1997/3.1=3, ~1734=2...(6) HD3 ARG 78 - HB3 LEU 45 OK 20 99 - 19 - 1735/1.8=5, ~1733=3, 1997/3.1=2, ~1734=2...(6) HD3 PRO 46 - HB2 LEU 250 poor 9 45 - 19 - 4.8/1010=4, 3.8/377=4, 4.8/779=2, 2063=2...(6) HD3 PRO 46 - HB2 LEU 50 poor 9 45 - 19 - 4.8/1010=4, 3.8/377=4, 4.8/779=2, 2063=2...(6) HD3 ARG 94 - HB3 LEU 245 lone 5 100 - 5 - HD3 ARG 94 - HB3 LEU 45 lone 5 100 - 5 - HD3 ARG 78 - HB2 LEU 250 lone 1 45 - 3 - HD3 ARG 78 - HB2 LEU 50 lone 1 45 - 3 - HD3 ARG 58 - HB2 LEU 250 lone 1 34 - 4 - 7.8/92=1 HD3 ARG 58 - HB2 LEU 50 lone 1 34 - 4 - 7.8/92=1 HD3 ARG 94 - HB2 LEU 50 lone 1 46 - 2 - HD3 ARG 94 - HB2 LEU 250 lone 1 46 - 2 - Peak 1690 from c13no.peaks (2.60, 1.25, 42.81 ppm; 4.93 A): 4 out of 12 assignments used, quality = 0.96: HB2 ASP 42 + HB3 LEU 245 OK 66 94 - 70 - 1701/3.0=16, ~1705=15, ~1995=13, 1704=12...(12) * HB2 ASP 42 + HB3 LEU 45 OK 65 94 - 69 - 1701/3.0=16, ~1705=15, ~1995=13, 1704=12...(11) HB3 TYR 59 + HB3 LEU 245 OK 41 60 - 68 - ~94=11, 2.5/92=11, ~93=10, ~2008=10...(17) HB3 TYR 59 + HB3 LEU 45 OK 40 60 - 67 - ~94=11, 2.5/92=10, ~93=10, ~2008=10...(17) HB3 ASP 36 - HB3 LEU 245 lone 7 99 - 7 - 1762/6.1=2, 1692/1.8=1, 1996/3.1=1 HB3 ASP 36 - HB3 LEU 45 lone 7 99 - 6 - 1762/6.1=2, 1692/1.8=1, 1996/3.1=1 HB3 TYR 59 - HB2 LEU 250 poor 3 21 - 12 - 2.5/92=3, ~90=3, 1768/9.0=1, 1768/3.0=1 HB3 TYR 59 - HB2 LEU 50 poor 3 21 - 12 - 2.5/92=3, ~90=3, 1768/8.7=1, 1768/2.9=1 HB2 ASP 42 - HB2 LEU 250 lone 2 39 - 6 - 1704=2, 1.8/1703=2 HB2 ASP 42 - HB2 LEU 50 lone 2 39 - 6 - 1704=2, 1.8/1703=2 HB3 ASP 36 - HB2 LEU 50 lone 1 45 - 2 - HB3 ASP 36 - HB2 LEU 250 lone 1 45 - 2 - Peak 1691 from c13no.peaks (3.20, 0.88, 42.81 ppm; 4.97 A): 2 out of 8 assignments used, quality = 1.00: * HD3 PRO 46 + HB2 LEU 45 OK 100 100 - 100 - 4.8=100 HD3 PRO 46 + HB2 LEU 245 OK 92 100 - 92 - 2062/3.1=21, 2061=18, 1.8/2056=17, 2065/3.0=16...(22) HD3 ARG 58 - HB2 LEU 245 OK 24 86 - 28 - 7.8/94=4, ~1395=3, ~2363=3, 1689/1.8=3...(12) HD3 ARG 58 - HB2 LEU 45 OK 23 86 - 27 - 7.8/94=4, ~1395=3, ~2363=3, 1689/1.8=3...(12) HD3 ARG 78 - HB2 LEU 245 OK 22 99 - 22 - 1735=5, 1.8/1733=3, 3.0/1734=3, 1689/1.8=2...(8) HD3 ARG 78 - HB2 LEU 45 OK 21 99 - 21 - 1735=5, 1.8/1733=3, 3.0/1734=2, 1689/1.8=2...(7) HD3 ARG 94 - HB2 LEU 245 lone 4 100 - 4 - HD3 ARG 94 - HB2 LEU 45 lone 4 100 - 4 - Peak 1692 from c13no.peaks (2.60, 0.88, 42.81 ppm; 5.26 A): 4 out of 6 assignments used, quality = 0.97: HB2 ASP 42 + HB2 LEU 245 OK 68 94 - 72 - 1701/3.0=17, 1704/1.8=16, 1.8/1705=15, ~1995=14...(12) * HB2 ASP 42 + HB2 LEU 45 OK 67 94 - 71 - 1701/3.0=17, 1704/1.8=16, 1.8/1705=15, ~1995=14...(10) HB3 TYR 59 + HB2 LEU 245 OK 44 59 - 74 - 2.5/94=16, ~93=12, ~2008=11, ~1779=9...(21) HB3 TYR 59 + HB2 LEU 45 OK 43 59 - 73 - 2.5/94=15, ~93=12, ~2008=11, ~1779=9...(21) HB3 ASP 36 - HB2 LEU 245 lone 9 99 - 9 - 1762/6.1=2, 1690/1.8=1, 1996/3.1=1, 2647/3.0=1 HB3 ASP 36 - HB2 LEU 45 lone 8 99 - 8 - 1762/6.1=2, 1690/1.8=1, 1996/3.1=1 Peak 1693 from c13no.peaks (3.96, 0.88, 42.81 ppm; 5.48 A): 2 out of 6 assignments used, quality = 0.98: HA2 GLY 49 + HB2 LEU 245 OK 85 100 - 86 - 2096/1.8=21, 2095/3.1=21, ~2097=17, ~1998=16...(20) * HA2 GLY 49 + HB2 LEU 45 OK 85 100 - 85 - 2096/1.8=21, 2095/3.1=21, ~2097=17, ~1998=16...(19) HA ILE 61 - HB2 LEU 245 OK 25 100 - 25 - 2000/3.1=4, 1694/1.8=3, 707/7.3=3, 2555/7.8=2...(8) HA ILE 61 - HB2 LEU 45 OK 23 100 - 23 - 2000/3.1=4, 1694/1.8=3, 707/7.9=2, 8.7/1692=2...(8) HB3 SER 83 - HB2 LEU 45 lone 2 80 - 3 - HB3 SER 83 - HB2 LEU 245 lone 2 80 - 3 - Peak 1694 from c13no.peaks (3.96, 1.25, 42.81 ppm; 4.90 A): 2 out of 12 assignments used, quality = 0.97: HA2 GLY 49 + HB3 LEU 245 OK 82 100 - 82 - 2096=21, 1.8/2097=19, 2095/3.1=18, 3.0/865=15...(23) * HA2 GLY 49 + HB3 LEU 45 OK 81 100 - 82 - 2096=21, 1.8/2097=19, 2095/3.1=18, 3.0/865=15...(22) HA2 GLY 49 - HB2 LEU 50 OK 34 46 - 75 - 5.6=66, 1.8/2361=6, ~1686=6, 6.7/431=5...(6) HA2 GLY 49 - HB2 LEU 250 OK 25 46 - 56 - 5.6/2465=8, 600/3.9=8, 432/6.0=7, 5.0/317=7...(14) HA ILE 61 - HB3 LEU 245 OK 22 100 - 22 - 1693/1.8=4, 2000/3.1=3, 707/7.3=2, 2555/7.8=2...(7) HA ILE 61 - HB3 LEU 45 OK 20 100 - 20 - 1693/1.8=3, 2000/3.1=3, 707/7.9=2, 8.7/1690=1...(7) HA ILE 61 - HB2 LEU 250 OK 19 45 - 42 - ~2137=10, ~1666=4, ~2463=4, 600/3.9=4...(17) HA ILE 61 - HB2 LEU 50 OK 19 45 - 42 - ~2137=10, ~1666=4, ~2463=4, 600/3.7=4...(17) HB3 SER 83 - HB3 LEU 245 lone 1 80 - 2 - HB3 SER 83 - HB3 LEU 45 lone 1 80 - 2 - HB3 SER 83 - HB2 LEU 50 lone 0 31 - 1 - HB3 SER 83 - HB2 LEU 250 lone 0 31 - 1 - Peak 1697 from c13no.peaks (4.71, 3.09, 43.16 ppm; 4.16 A): 4 out of 6 assignments used, quality = 1.00: * HA PHE 60 + HB3 PHE 60 OK 99 99 - 100 - 3.0=100 HA PHE 60 + HB3 PHE 260 OK 81 99 - 82 - 3.0/1698=13, 3.7/1741=13, 3.6/458=11, 3.0/326=9...(30) HA TYR 59 + HB3 PHE 60 OK 66 100 - 66 - 5.7=38, 1700/1.8=7, 104/2.5=7, 2.9/1398=5...(18) HA TYR 59 + HB3 PHE 260 OK 59 100 - 59 - 3.6/326=8, 1700/1.8=7, 104/2.5=6, 6.2/1741=6...(25) HA ASN 38 - HB3 PHE 260 OK 15 85 - 17 - ~2558=2, 104/2.5=2, ~107=2, 1700/1.8=2...(7) HA ASN 38 - HB3 PHE 60 OK 14 85 - 17 - ~2558=2, 104/2.5=2, ~107=2, ~2559=2...(6) Peak 1698 from c13no.peaks (3.09, 2.56, 43.16 ppm; 3.78 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PHE 60 + HB2 PHE 60 OK 100 100 - 100 - 1.8=100 HB3 PHE 60 + HB2 PHE 260 OK 81 100 - 81 - 1741/2.5=14, 2.5/2273=14, 1398=11, ~1741=9...(32) HB3 PHE 70 - HB2 PHE 260 lone 8 87 - 9 - ~270=2, ~270=1 HB3 PHE 70 - HB2 PHE 60 lone 8 87 - 9 - ~270=2, ~270=1 HB2 TYR 101 - HB2 PHE 260 lone 6 60 - 10 - ~2558=3, ~107=2, 106/2.5=2 HB2 TYR 101 - HB2 PHE 60 lone 6 60 - 9 - ~2558=3, ~107=2, 106/2.5=2 HE3 LYS 73 - HB2 PHE 260 lone 1 63 - 2 - HE3 LYS 73 - HB2 PHE 60 lone 1 63 - 2 - Peak 1699 from c13no.peaks (2.72, 3.09, 43.16 ppm; 4.34 A): 6 out of 6 assignments used, quality = 0.79: HB2 ASN 65 + HB3 PHE 60 OK 34 88 - 38 - 108/2.5=11, ~2558=7, 6.6/1878=6, ~107=5...(11) HB2 ASN 65 + HB3 PHE 260 OK 32 88 - 37 - 108/2.5=11, ~2558=7, 6.6/1878=6, ~107=5...(11) HB2 ASP 44 + HB3 PHE 260 OK 19 83 - 24 - 1822/6.8=5, 108/2.5=5, 1827/4.1=4, 541/1.8=2...(6) HB2 ASP 44 + HB3 PHE 60 OK 18 83 - 22 - 108/2.5=5, 1822/7.3=4, 1827/3.9=4, 541/1.8=2...(6) HB3 HIS 51 + HB3 PHE 260 OK 17 88 - 19 - 821/6.8=6, 108/2.5=5, 4.0/2272=2, 1486/4.7=2 HB3 HIS 51 + HB3 PHE 60 OK 16 88 - 19 - 821/7.3=5, 108/2.5=4, 4.0/2272=2, 1486/4.6=2...(6) Peak 1700 from c13no.peaks (4.71, 2.56, 43.16 ppm; 4.34 A): 4 out of 6 assignments used, quality = 1.00: * HA PHE 60 + HB2 PHE 60 OK 99 99 - 100 - 3.0=100 HA PHE 60 + HB2 PHE 260 OK 85 99 - 86 - 3.0/1698=14, 3.7/2273=14, 1697/1.8=10, 3.6/2278=9...(36) HA TYR 59 + HB2 PHE 60 OK 74 100 - 75 - 5.7=44, 1697/1.8=8, 3.6/304=8, 104/2.5=7...(20) HA TYR 59 + HB2 PHE 260 OK 67 100 - 67 - 1697/1.8=7, 6.2/2273=7, 5.7/1698=7, 104/2.5=7...(28) HA ASN 38 - HB2 PHE 260 OK 16 85 - 19 - ~2558=3, 104/2.5=2, 1697/1.8=2, ~107=2...(8) HA ASN 38 - HB2 PHE 60 OK 15 85 - 18 - ~2558=3, 104/2.5=2, 1697/1.8=2, ~107=2...(8) Peak 1701 from c13no.peaks (1.28, 2.61, 42.19 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.52: * HG LEU 45 + HB2 ASP 42 OK 31 48 - 64 - ~1995=14, ~2597=13, 3.0/1704=12, 2.1/1996=11...(10) HG LEU 45 + HB2 ASP 242 OK 31 48 - 64 - ~1995=14, ~2597=13, 3.0/1704=12, 2.1/1996=11...(10) HG2 ARG 52 - HB2 ASP 242 lone 1 75 - 2 - HG2 ARG 52 - HB2 ASP 42 lone 1 75 - 1 - Peak 1703 from c13no.peaks (1.22, 2.39, 42.19 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.54: * HB3 LEU 45 + HB3 ASP 42 OK 32 48 - 67 - 1.8/1705=18, 3.1/1995=16, 1704/1.8=15, 3.9/791=12...(11) HB3 LEU 45 + HB3 ASP 242 OK 32 48 - 67 - 1.8/1705=18, 3.1/1995=16, 1704/1.8=15, 3.9/791=12...(11) QG2 THR 68 - HB3 ASP 242 lone 5 90 - 6 - 1704/1.8=2 QG2 THR 68 - HB3 ASP 42 lone 5 90 - 6 - 1704/1.8=2 HB2 LEU 50 - HB3 ASP 242 lone 5 89 - 6 - 1704/1.8=2, 1663/8.7=1 HB2 LEU 50 - HB3 ASP 42 lone 5 89 - 6 - 1704/1.8=2, 1663/8.8=1 Peak 1704 from c13no.peaks (1.22, 2.61, 42.19 ppm; 4.75 A): 2 out of 6 assignments used, quality = 0.63: HB3 LEU 45 + HB2 ASP 242 OK 40 58 - 69 - 3.0/1701=17, 1703/1.8=16, ~1705=14, ~1995=12...(10) * HB3 LEU 45 + HB2 ASP 42 OK 39 58 - 68 - 3.0/1701=17, 1703/1.8=16, ~1705=14, ~1995=12...(10) HB2 LEU 50 - HB2 ASP 242 lone 6 90 - 6 - 1703/1.8=2, 1663/8.7=1 HB2 LEU 50 - HB2 ASP 42 lone 6 90 - 6 - 1703/1.8=2, 1663/8.8=1 QG2 THR 68 - HB2 ASP 242 lone 6 90 - 6 - 1703/1.8=3 QG2 THR 68 - HB2 ASP 42 lone 6 90 - 6 - 1703/1.8=2 Peak 1705 from c13no.peaks (0.85, 2.39, 42.19 ppm; 4.85 A): 2 out of 4 assignments used, quality = 0.70: * HB2 LEU 45 + HB3 ASP 42 OK 45 65 - 70 - 3.1/1995=18, 1.8/1703=16, 3.9/791=13, ~1701=12...(12) HB2 LEU 45 + HB3 ASP 242 OK 45 65 - 70 - 3.1/1995=18, 1.8/1703=16, 3.9/791=13, ~1701=12...(12) QG2 VAL 102 - HB3 ASP 42 lone 1 60 - 2 - QG2 VAL 102 - HB3 ASP 242 lone 1 60 - 2 - Peak 1707 from c13no.peaks (3.87, 2.61, 42.19 ppm; 5.05 A): 6 out of 14 assignments used, quality = 0.93: * HD2 PRO 43 + HB2 ASP 42 OK 65 65 - 100 - 4.8=100 HD2 PRO 43 + HB2 ASP 242 OK 39 65 - 61 - 2434=12, 3.8/1710=11, 4.8/1158=10, 4.8/497=10...(14) HD3 PRO 37 + HB2 ASP 242 OK 26 89 - 29 - 3.6/1712=5, 3.8/1710=5, ~2047=4, 1708/1.8=4...(9) HD2 PRO 37 + HB2 ASP 242 OK 26 89 - 29 - 3.6/1712=5, 3.8/1710=5, ~2047=4, 1708/1.8=4...(9) HD2 PRO 37 + HB2 ASP 42 OK 26 89 - 29 - 3.6/1712=5, 3.8/1710=5, ~2047=4, 1708/1.8=4...(9) HD3 PRO 37 + HB2 ASP 42 OK 26 89 - 29 - 3.6/1712=5, 3.8/1710=5, ~2047=4, 1708/1.8=4...(9) HB2 SER 100 - HB2 ASP 242 lone 8 78 - 10 - 1.8/1712=3, ~1711=2, 1708/1.8=1 HB2 SER 100 - HB2 ASP 42 lone 8 78 - 10 - 1.8/1712=3, ~1711=2, 1708/1.8=1 HA LEU 79 - HB2 ASP 242 lone 5 89 - 6 - 4.0/2596=2, 1708/1.8=1 HA LEU 79 - HB2 ASP 42 lone 5 89 - 6 - 4.0/2596=2, 1708/1.8=1 HB3 SER 88 - HB2 ASP 242 lone 2 78 - 3 - HB3 SER 88 - HB2 ASP 42 lone 2 78 - 3 - HA THR 64 - HB2 ASP 242 lone 1 84 - 2 - HA THR 64 - HB2 ASP 42 lone 1 84 - 2 - Peak 1708 from c13no.peaks (3.87, 2.39, 42.19 ppm; 5.11 A): 6 out of 14 assignments used, quality = 0.93: * HD2 PRO 43 + HB3 ASP 42 OK 65 65 - 100 - 4.8=100 HD2 PRO 43 + HB3 ASP 242 OK 40 65 - 62 - 2434/1.8=12, 3.8/395=11, 4.8/499=11, 4.8/1158=11...(14) HD3 PRO 37 + HB3 ASP 242 OK 25 89 - 28 - 3.8/1709=4, 1707/1.8=4, 3.6/1711=4, ~2047=4...(8) HD2 PRO 37 + HB3 ASP 242 OK 25 89 - 28 - 3.8/1709=4, 1707/1.8=4, 3.6/1711=4, ~2047=4...(8) HD2 PRO 37 + HB3 ASP 42 OK 25 89 - 28 - 1707/1.8=4, 3.6/1711=4, 3.8/1709=4, ~2047=4...(8) HD3 PRO 37 + HB3 ASP 42 OK 25 89 - 28 - 1707/1.8=4, 3.6/1711=4, 3.8/1709=4, ~2047=4...(8) HB2 SER 100 - HB3 ASP 242 poor 8 78 - 10 - 1.8/1711=3, ~1712=2, 1707/1.8=1 HB2 SER 100 - HB3 ASP 42 poor 8 78 - 10 - 1.8/1711=3, ~1712=2, 1707/1.8=1 HA LEU 79 - HB3 ASP 242 lone 6 89 - 7 - 4.0/2597=3 HA LEU 79 - HB3 ASP 42 lone 6 89 - 7 - 4.0/2597=3 HB3 SER 88 - HB3 ASP 242 lone 5 78 - 6 - 7.3/79=2 HB3 SER 88 - HB3 ASP 42 lone 5 78 - 6 - 7.3/79=2 HA THR 64 - HB3 ASP 242 lone 1 84 - 2 - HA THR 64 - HB3 ASP 42 lone 1 84 - 2 - Peak 1709 from c13no.peaks (4.88, 2.39, 42.19 ppm; 3.77 A): 2 out of 6 assignments used, quality = 0.96: * HA ASP 42 + HB3 ASP 42 OK 90 90 - 100 - 3.0=100 HA ASP 42 + HB3 ASP 242 OK 56 90 - 62 - 3.0/1158=10, 1710/1.8=10, 3.0/499=10, 395=7...(18) HA ASP 36 - HB3 ASP 242 OK 23 90 - 25 - 1710/1.8=4, 3.0/1160=3, 2437/4.8=2, 2436/4.8=2...(15) HA ASP 36 - HB3 ASP 42 OK 22 90 - 25 - 1710/1.8=4, 3.0/1160=3, 2437/4.8=2, 2436/4.8=2...(15) HA HIS 51 - HB3 ASP 242 lone 5 88 - 6 - 502/3.9=1 HA HIS 51 - HB3 ASP 42 lone 5 88 - 5 - 502/4.0=1 Peak 1710 from c13no.peaks (4.88, 2.61, 42.19 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.95: * HA ASP 42 + HB2 ASP 42 OK 90 90 - 100 - 3.0=100 HA ASP 42 + HB2 ASP 242 OK 57 90 - 64 - 3.0/1158=10, 1709/1.8=10, 3.0/497=9, 394=7...(18) HA ASP 36 - HB2 ASP 242 OK 25 90 - 28 - 1709/1.8=4, 385=3, 3.0/113=2, 3.0/1760=2...(15) HA ASP 36 - HB2 ASP 42 OK 24 90 - 27 - 1709/1.8=4, 385=3, 3.0/113=2, 3.0/1760=2...(15) HA HIS 51 - HB2 ASP 242 lone 5 89 - 6 - 502/3.9=1 HA HIS 51 - HB2 ASP 42 lone 5 89 - 6 - 502/4.0=1 Peak 1711 from c13no.peaks (4.43, 2.39, 42.19 ppm; 5.44 A): 6 out of 12 assignments used, quality = 0.93: HA PHE 41 + HB3 ASP 42 OK 62 71 - 88 - 6.0=74, 3.6/499=25, 1712/1.8=12, ~1511=12...(9) HA PHE 41 + HB3 ASP 242 OK 41 71 - 58 - 3.6/499=15, 5.3/395=10, 6.0/1158=9, 1712/1.8=8...(12) HA PRO 37 + HB3 ASP 42 OK 35 89 - 39 - 404/4.8=9, 760/6.6=8, 1712/1.8=7, 4.8/1709=4...(11) HA PRO 37 + HB3 ASP 242 OK 35 89 - 39 - 404/4.8=9, 760/6.6=8, 1712/1.8=7, 4.8/1709=4...(10) HB3 SER 100 + HB3 ASP 42 OK 16 90 - 17 - 1712/1.8=3, 404/4.8=2, 924/6.6=2, 923/7.3=2...(7) HB3 SER 100 + HB3 ASP 242 OK 16 90 - 17 - 1712/1.8=3, 404/4.8=2, 924/6.6=2, 923/7.2=2...(7) HA ARG 71 - HB3 ASP 42 poor 9 86 - 11 - 404/4.8=2, 1712/1.8=2, 118/6.7=2, 760/6.6=1 HA ARG 71 - HB3 ASP 242 poor 9 86 - 10 - 404/4.8=2, 1712/1.8=2, 118/6.8=2, 760/6.6=1 HA SER 72 - HB3 ASP 42 lone 2 58 - 3 - HA SER 72 - HB3 ASP 242 lone 2 58 - 3 - HA SER 83 - HB3 ASP 42 lone 1 48 - 2 - HA SER 83 - HB3 ASP 242 lone 1 48 - 2 - Peak 1712 from c13no.peaks (4.43, 2.61, 42.19 ppm; 5.05 A): 6 out of 12 assignments used, quality = 0.91: HA PHE 41 + HB2 ASP 42 OK 57 71 - 80 - 6.0=59, 3.6/1713=21, 3.0/1511=12, 1711/1.8=10...(8) HA PHE 41 + HB2 ASP 242 OK 37 71 - 53 - 3.6/497=13, 3.0/1511=8, 5.3/1710=8, 6.0/1158=7...(12) HA PRO 37 + HB2 ASP 42 OK 32 89 - 36 - 404/4.8=8, 760/6.6=7, 1711/1.8=5, 4.8/1710=4...(11) HA PRO 37 + HB2 ASP 242 OK 32 89 - 36 - 404/4.8=8, 760/6.6=7, 1711/1.8=5, 4.8/1710=4...(11) HB3 SER 100 + HB2 ASP 42 OK 14 90 - 15 - 1711/1.8=2, 404/4.8=2, 924/6.6=2, 923/7.3=1...(7) HB3 SER 100 + HB2 ASP 242 OK 13 90 - 15 - 1711/1.8=2, 404/4.8=2, 924/6.6=2, 923/7.2=1...(7) HA ARG 71 - HB2 ASP 42 lone 8 86 - 9 - 404/4.8=2, 1711/1.8=1, 118/6.7=1, 760/6.6=1 HA ARG 71 - HB2 ASP 242 lone 8 86 - 9 - 404/4.8=2, 1711/1.8=1, 118/6.8=1, 760/6.6=1 HA SER 72 - HB2 ASP 42 lone 2 58 - 3 - HA SER 72 - HB2 ASP 242 lone 2 58 - 3 - HA SER 83 - HB2 ASP 42 lone 1 48 - 2 - HA SER 83 - HB2 ASP 242 lone 1 48 - 2 - Peak 1713 from c13no.peaks (8.13, 2.61, 42.19 ppm; 3.81 A): 2 out of 14 assignments used, quality = 0.84: * H ASP 42 + HB2 ASP 42 OK 72 76 - 94 - 4.0=89, 499/1.8=20, 4.8/2434=7, 496/6.0=6...(10) H ASP 42 + HB2 ASP 242 OK 44 76 - 58 - 497=14, 499/1.8=12, 3.0/1710=8, 4.0/1158=8...(16) H SER 100 - HB2 ASP 242 lone 3 86 - 3 - 3.9/1712=1 H SER 100 - HB2 ASP 42 lone 3 86 - 3 - 3.9/1712=1 H TYR 87 - HB2 ASP 242 lone 2 86 - 2 - 1837/1.8=1 H THR 68 - HB2 ASP 242 lone 2 86 - 2 - H TYR 87 - HB2 ASP 42 lone 2 86 - 2 - 1837/1.8=1 H THR 68 - HB2 ASP 42 lone 2 86 - 2 - H GLY 48 - HB2 ASP 242 lone 2 76 - 2 - H GLY 48 - HB2 ASP 42 lone 2 76 - 2 - H MET 98 - HB2 ASP 242 lone 1 85 - 1 - H MET 98 - HB2 ASP 42 lone 1 85 - 1 - H ALA 95 - HB2 ASP 242 lone 1 88 - 1 - H ALA 95 - HB2 ASP 42 lone 1 88 - 1 - Peak 1716 from c13no.peaks (8.38, 1.67, 41.87 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 55 + HB2 LEU 54 OK 100 100 - 100 - 4.3=100 H ALA 55 + HB2 LEU 254 OK 83 100 - 84 - 2134/3.0=14, 1638/1.8=14, 391/3.8=13, 4.9/907=12...(24) HE1 HIS 69 - HB2 LEU 254 lone 4 65 - 5 - 54/1.8=2 HE1 HIS 69 - HB2 LEU 54 lone 3 65 - 5 - 54/1.8=2 Peak 1719 from c13no.peaks (4.97, 1.86, 41.87 ppm; 4.64 A): 4 out of 4 assignments used, quality = 0.97: HA CYS 53 + HB3 LEU 54 OK 69 94 - 73 - 5.8=51, 1720/1.8=18, 802/4.3=14, 3.6/393=12...(9) HA CYS 53 + HB3 LEU 254 OK 65 94 - 69 - 1720/1.8=17, 802/4.6=12, 390/3.8=12, 3.6/1639=11...(15) HA CYS 53 + HB3 LEU 266 OK 51 88 - 58 - 1899/3.1=17, ~764=9, ~2239=9, ~2235=9...(16) HA CYS 53 + HB3 LEU 66 OK 50 88 - 57 - 1899/3.1=17, ~2239=9, ~764=9, ~2235=8...(16) Peak 1720 from c13no.peaks (4.97, 1.67, 41.87 ppm; 5.03 A): 2 out of 2 assignments used, quality = 0.92: HA CYS 53 + HB2 LEU 54 OK 75 94 - 80 - 5.8=65, 802/4.3=16, 1719/1.8=13, 6.3/907=12...(7) HA CYS 53 + HB2 LEU 254 OK 70 94 - 75 - 802/4.6=14, 3.6/1641=14, 390/3.8=13, 1719/1.8=12...(15) Peak 1721 from c13no.peaks (1.42, 1.86, 41.90 ppm; 4.27 A): 2 out of 28 assignments used, quality = 0.93: QB ALA 55 + HB3 LEU 54 OK 76 98 - 78 - 5.5=47, 2.9/1638=13, 1722/1.8=9, ~2134=7...(19) QB ALA 55 + HB3 LEU 254 OK 72 98 - 74 - 2.9/1638=11, ~1716=9, 1722/1.8=9, 2399/4.6=8...(25) HG2 ARG 78 - HB3 LEU 54 OK 18 95 - 19 - 5.1/774=3, ~1734=2, ~1733=1, ~1735=1...(6) HG2 ARG 78 - HB3 LEU 254 OK 18 95 - 19 - 5.1/774=2, ~1734=2, ~1733=1, ~1735=1...(6) QB ALA 39 - HB3 LEU 254 OK 17 99 - 17 - 3.6/272=2, 5.0/287=2, ~906=2, ~1366=2...(6) HB3 ARG 52 - HB3 LEU 254 OK 16 90 - 18 - 755/6.2=4, 6.1/1719=4, 398/3.8=3, 7.9/1639=3...(6) QB ALA 39 - HB3 LEU 54 OK 16 99 - 16 - 3.6/272=2, 5.0/287=2, ~906=2, 2399/4.3=2...(6) QB ALA 55 - HB3 LEU 66 OK 16 90 - 18 - 2.9/1638=3, 155/5.8=3, 5.7/2515=2, 5.5/1112=2...(8) QB ALA 55 - HB3 LEU 266 OK 16 90 - 18 - 2.9/1638=3, 155/6.0=2, 5.7/2515=2, 5.5/1112=2...(8) QB ALA 57 - HB3 LEU 254 OK 16 71 - 23 - ~476=4, 1722/1.8=3, 8.3/1638=2, 795/4.6=2...(11) QB ALA 39 - HB3 LEU 66 OK 15 92 - 16 - 155/5.8=5, 5.0/287=5, 3.6/272=4 QB ALA 57 - HB3 LEU 54 OK 14 71 - 20 - ~476=4, 8.3/1638=3, 1722/1.8=3, 443/7.5=2...(10) QB ALA 39 - HB3 LEU 266 OK 14 92 - 15 - 5.0/287=5, 3.6/272=4, 155/6.0=4 HB3 ARG 52 - HB3 LEU 54 OK 11 90 - 13 - 6.1/1719=4, 755/7.5=3, 7.9/393=3, 795/4.3=1 HB2 LEU 79 - HB3 LEU 54 poor 8 68 - 11 - 4.2/552=3, 6.4/774=2, ~2174=1 HB2 LEU 79 - HB3 LEU 254 poor 8 68 - 11 - 4.2/552=3, 6.4/774=1, ~2174=1 HB3 ARG 52 - HB3 LEU 266 lone 8 80 - 9 - 7.2/2705=3, 6.1/1719=3 HB3 ARG 52 - HB3 LEU 66 lone 7 80 - 9 - 7.2/2705=3, 6.1/1719=3 HB2 LEU 79 - HB3 LEU 266 poor 7 60 - 12 - 532/3.1=1, 3.1/1121=1, ~529=1, ~1171=1 HB2 LEU 79 - HB3 LEU 66 poor 7 60 - 12 - 532/3.1=1, 3.1/1121=1, ~529=1, ~1171=1 HG2 LYS 77 - HB3 LEU 54 lone 7 99 - 7 - 5.0/774=3 HG2 LYS 77 - HB3 LEU 254 lone 7 99 - 7 - 5.0/774=2 QB ALA 57 - HB3 LEU 66 lone 4 62 - 7 - 3.7/1643=2 HG2 ARG 78 - HB3 LEU 266 lone 4 86 - 5 - HG2 ARG 78 - HB3 LEU 66 lone 4 86 - 5 - 5.1/774=1 QB ALA 57 - HB3 LEU 266 lone 4 62 - 7 - 3.7/1643=2 HG2 LYS 77 - HB3 LEU 66 lone 3 92 - 3 - 5.0/774=1 HG2 LYS 77 - HB3 LEU 266 lone 3 92 - 3 - 5.0/774=1 Peak 1722 from c13no.peaks (1.40, 1.67, 41.90 ppm; 4.13 A): 4 out of 10 assignments used, quality = 0.83: QB ALA 55 + HB2 LEU 54 OK 52 68 - 76 - 5.5=42, 5.7/907=9, ~1638=8, ~1569=8...(18) QB ALA 55 + HB2 LEU 254 OK 50 68 - 74 - 2.9/1716=13, 5.7/907=8, 5.7/526=8, ~1638=7...(25) QB ALA 57 + HB2 LEU 254 OK 19 98 - 19 - ~476=4, 8.3/1716=3, 2654/2.9=2, 795/4.6=2...(11) QB ALA 57 + HB2 LEU 54 OK 15 98 - 15 - ~476=4, 795/4.3=2, 2654/3.0=2, 2654/6.1=2...(8) QB ALA 39 - HB2 LEU 254 poor 8 82 - 10 - ~906=2, ~1366=2, 2399/4.6=1, 1721/1.8=1 QB ALA 39 - HB2 LEU 54 lone 8 82 - 9 - ~906=2, ~1366=1, 2399/4.3=1, 1721/1.8=1 HG2 ARG 78 - HB2 LEU 254 poor 7 57 - 13 - ~1734=1, ~1733=1, ~1735=1, 1721/1.8=1 HG2 ARG 78 - HB2 LEU 54 poor 7 57 - 13 - ~1734=1, ~1733=1, ~1735=1, 1721/1.8=1 HG2 LYS 77 - HB2 LEU 254 lone 3 80 - 3 - HG2 LYS 77 - HB2 LEU 54 lone 3 80 - 3 - Peak 1723 from c13no.peaks (2.49, 2.50, 42.19 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1724 from c13no.peaks (2.77, 2.50, 42.19 ppm; 3.53 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1725 from c13no.peaks (2.77, 2.78, 42.19 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 1726 from c13no.peaks (2.49, 2.78, 42.19 ppm; 3.58 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1729 from c13no.peaks (2.03, 1.44, 27.02 ppm; 3.38 A): 2 out of 16 assignments used, quality = 0.99: * HG3 ARG 78 + HG2 ARG 78 OK 98 98 - 100 - 1.8=100 HG3 ARG 78 + HG2 ARG 278 OK 62 98 - 63 - 3.0/1465=8, 1303=8, 1297/3.0=7, 3.0/1740=6...(24) HB2 GLU 85 - HG2 ARG 78 OK 25 98 - 25 - 1463/3.0=5, 2336/5.1=5, 1457/3.8=4, 2337/5.2=3...(7) HB2 GLU 85 - HG2 ARG 278 OK 25 98 - 25 - 1463/3.0=5, 2336/5.1=5, 1457/3.9=4, 2337/5.6=3...(7) HG3 PRO 46 - HG2 ARG 278 lone 9 96 - 9 - 2.3/1740=2, ~1298=1, ~1333=1 HG3 PRO 46 - HG2 ARG 78 lone 9 96 - 9 - 2.3/1740=2, ~1298=1, ~1333=1 HG2 PRO 37 - HG2 ARG 278 lone 6 99 - 6 - HG2 PRO 37 - HG2 ARG 78 lone 6 99 - 6 - HB3 GLU 91 - HG2 ARG 278 lone 6 98 - 6 - HB3 GLU 91 - HG2 ARG 78 lone 6 98 - 6 - HG3 PRO 43 - HG2 ARG 78 lone 5 98 - 5 - HG3 PRO 43 - HG2 ARG 278 lone 5 98 - 5 - HB3 PRO 43 - HG2 ARG 78 lone 5 99 - 4 - HB3 PRO 43 - HG2 ARG 278 lone 4 99 - 4 - HB3 GLU 90 - HG2 ARG 278 lone 1 98 - 1 - HB3 GLU 90 - HG2 ARG 78 lone 1 98 - 1 - Peak 1730 from c13no.peaks (1.88, 3.46, 43.16 ppm; 4.27 A): 6 out of 22 assignments used, quality = 0.89: * HB2 ARG 78 + HD2 ARG 78 OK 65 65 - 100 - 3.7=100 HB2 ARG 78 + HD2 ARG 278 OK 47 65 - 72 - 3.0/1465=13, 3.0/2521=12, 3.0/1297=11, 2195=11...(22) HB3 GLU 85 + HD2 ARG 278 OK 13 45 - 28 - ~1463=9, 2195=4, 1.8/1462=4, ~1737=3...(9) HB3 GLU 85 + HD2 ARG 78 OK 12 45 - 28 - ~1463=9, 2195=4, 1.8/1462=4, ~1737=3...(8) HB VAL 102 + HD2 ARG 278 OK 11 66 - 16 - 2.1/1733=5, ~1735=3, 2.1/1733=3, ~1734=2 HB VAL 102 + HD2 ARG 78 OK 10 66 - 16 - 2.1/1733=5, ~1735=3, 2.1/1733=3, ~1734=2 HB3 LEU 54 - HD2 ARG 278 poor 9 54 - 16 - 3.1/1733=3, ~1735=2, 5.5/2304=2, 3.0/1459=1...(7) HB3 LEU 54 - HD2 ARG 78 poor 9 54 - 16 - 3.1/1733=3, ~1735=2, 5.5/2304=2, 3.0/1459=1...(7) HB3 HIS 75 - HD2 ARG 278 poor 8 67 - 13 - ~2570=2, 1731/3.0=2, 4.0/2199=2, 2387/6.4=1 HB2 GLU 40 - HD2 ARG 278 poor 8 56 - 15 - 5.8/2304=5, ~1540=4, ~277=2, ~2050=1...(6) HB2 GLU 40 - HD2 ARG 78 poor 8 56 - 15 - 5.8/2304=5, ~1540=4, ~277=2, ~2050=1...(6) HB3 HIS 75 - HD2 ARG 78 poor 8 67 - 12 - ~2570=2, 4.0/2199=2, 1731/3.0=2, 2387/6.3=1 HB3 LYS 76 - HD2 ARG 78 poor 5 50 - 11 - 8.0/2199=3, 8.9/2521=2, 2577/8.1=1 HB3 LYS 76 - HD2 ARG 278 poor 5 50 - 10 - 8.0/2199=2, 8.9/2521=2, 2577/8.0=1 HB3 ARG 71 - HD2 ARG 278 lone 4 64 - 7 - ~770=2 HB3 ARG 71 - HD2 ARG 78 lone 4 64 - 7 - ~770=2 HB3 LEU 66 - HD2 ARG 278 lone 2 66 - 3 - HB3 LEU 66 - HD2 ARG 78 lone 2 66 - 3 - HB3 ARG 94 - HD2 ARG 278 lone 1 67 - 2 - HB3 ARG 94 - HD2 ARG 78 lone 1 67 - 2 - HB3 LYS 67 - HD2 ARG 78 lone 1 59 - 1 - HB3 LYS 67 - HD2 ARG 278 lone 1 59 - 1 - Peak 1731 from c13no.peaks (1.88, 1.44, 27.02 ppm; 4.08 A): 2 out of 22 assignments used, quality = 0.97: * HB2 ARG 78 + HG2 ARG 78 OK 91 91 - 100 - 3.0=100 HB2 ARG 78 + HG2 ARG 278 OK 67 91 - 73 - 3.7/1465=10, 3.0/1729=8, 2195/3.0=7, 3.7/1740=7...(31) HB3 HIS 75 - HG2 ARG 278 OK 18 94 - 19 - ~2570=3, 4.0/530=3, 2387/5.1=2, 5.3/44=2...(7) HB3 GLU 85 - HG2 ARG 278 OK 17 68 - 26 - ~1463=6, 1.8/1729=4, 2195/3.0=3, ~1737=2...(9) HB3 GLU 85 - HG2 ARG 78 OK 17 68 - 26 - ~1463=6, 1.8/1729=4, 2195/3.0=3, ~1737=2...(10) HB3 HIS 75 - HG2 ARG 78 OK 17 94 - 18 - ~2570=3, 4.0/530=3, 5.3/44=2, 2387/5.1=2...(7) HB3 LEU 54 - HG2 ARG 278 OK 13 79 - 16 - 774/5.1=1, ~1734=1, 1721=1, ~1733=1...(6) HB3 LEU 54 - HG2 ARG 78 OK 13 79 - 16 - 774/5.1=2, ~1734=1, 1721=1, ~1733=1...(6) HB2 GLU 40 - HG2 ARG 278 OK 12 81 - 15 - ~1540=3, ~277=2, 3.0/280=2, 4.0/273=2...(6) HB2 GLU 40 - HG2 ARG 78 OK 12 81 - 15 - ~1540=3, ~277=2, 3.0/280=2, 4.0/273=2 HB VAL 102 - HG2 ARG 278 OK 12 93 - 13 - ~1734=3, ~1733=2, ~1735=2, 1730/3.0=1...(7) HB VAL 102 - HG2 ARG 78 OK 12 93 - 13 - ~1734=3, ~1733=2, ~1735=2, 1730/3.0=1...(6) HB3 LYS 76 - HG2 ARG 278 OK 10 75 - 14 - 4.5/832=2, 8.0/2200=2, 2577/7.1=1, 6.0/2688=1 HB3 LYS 76 - HG2 ARG 78 poor 9 75 - 13 - 4.5/832=3, 8.0/2200=2, 6.0/2688=2, 7.1/530=1 HB3 ARG 71 - HG2 ARG 278 lone 7 90 - 8 - ~770=3 HB3 ARG 71 - HG2 ARG 78 lone 7 90 - 8 - ~770=3 HB3 LEU 66 - HG2 ARG 278 lone 4 93 - 4 - HB3 LEU 66 - HG2 ARG 78 lone 4 93 - 4 - HB3 ARG 94 - HG2 ARG 278 lone 4 94 - 4 - HB3 ARG 94 - HG2 ARG 78 lone 3 94 - 4 - HB3 LYS 67 - HG2 ARG 278 lone 2 85 - 2 - HB3 LYS 67 - HG2 ARG 78 lone 2 85 - 2 - Peak 1732 from c13no.peaks (1.42, 3.46, 43.16 ppm; 4.01 A): 4 out of 14 assignments used, quality = 0.89: * HG2 ARG 78 + HD2 ARG 78 OK 69 69 - 100 - 3.0=100 HG2 ARG 78 + HD2 ARG 278 OK 51 69 - 73 - 1465=16, 1.8/1297=12, 1740/1.8=9, 3.8/2521=9...(21) HG2 LYS 77 + HD2 ARG 278 OK 17 74 - 23 - 5.0/2199=5, 6.4/2521=4, 7.6/2195=2, 8.5/1465=2...(9) QB ALA 39 + HD2 ARG 78 OK 16 74 - 22 - 2304=9, 2302/1.8=6, 578/6.2=1, ~2050=1 QB ALA 39 - HD2 ARG 278 OK 16 74 - 22 - 2304=9, 2302/1.8=6, 578/6.2=2, ~2050=1 HB2 LEU 79 - HD2 ARG 278 OK 15 48 - 31 - 6.6/2521=4, 6.4/2199=3, 7.0/2195=3, 8.0/1465=3...(15) HB2 LEU 79 - HD2 ARG 78 OK 15 48 - 31 - 8.1=12, 6.6/2521=4, 6.4/2199=4, 1661/6.2=3...(9) HG2 LYS 77 - HD2 ARG 78 OK 15 74 - 20 - 5.0/2199=6, 6.4/2521=4, 578/6.2=3, 844/8.1=3...(7) QB ALA 55 - HD2 ARG 78 OK 10 72 - 14 - 2304=3, 2.1/1459=2, 1736/1.8=2, 5.7/1733=1 QB ALA 55 - HD2 ARG 278 OK 10 72 - 14 - 2304=3, 2.1/1459=2, 1736/1.8=2, 5.7/1733=1 HB3 ARG 52 - HD2 ARG 278 lone 2 65 - 3 - HB3 ARG 52 - HD2 ARG 78 lone 2 65 - 3 - QB ALA 57 - HD2 ARG 278 lone 2 43 - 4 - 6.5/2304=1 QB ALA 57 - HD2 ARG 78 lone 2 43 - 4 - 6.5/2304=1 Peak 1733 from c13no.peaks (0.89, 3.46, 43.16 ppm; 4.57 A): 6 out of 10 assignments used, quality = 0.55: QG1 VAL 102 + HD2 ARG 278 OK 15 72 - 21 - 1735/1.8=6, 1734/3.0=4, ~1735=3, 114/3.6=2...(7) QG1 VAL 102 + HD2 ARG 78 OK 15 72 - 21 - 1735/1.8=6, 1734/3.0=4, ~1735=3, 114/3.7=2...(7) QD2 LEU 54 + HD2 ARG 278 OK 11 70 - 16 - 1735/1.8=4, 1734/3.0=3, 5.7/2304=2, 3.9/1459=1 QD2 LEU 54 + HD2 ARG 78 OK 11 70 - 16 - 1735/1.8=4, 1734/3.0=3, 5.7/2304=2, 3.9/1459=1 QG2 VAL 102 + HD2 ARG 278 OK 11 64 - 17 - 1735/1.8=4, ~1735=4, 1734/3.0=3, ~1734=2 QG2 VAL 102 + HD2 ARG 78 OK 11 64 - 17 - 1735/1.8=4, ~1735=4, 1734/3.0=3, ~1734=2 ! QD2 LEU 82 - HD2 ARG 78 poor 8 68 - 12 - 1735/1.8=3, 2175/8.0=3, 1734/3.0=2, 2528/5.3=1 QD2 LEU 82 - HD2 ARG 278 poor 8 68 - 12 - 1735/1.8=3, 2175/7.8=3, 1734/3.0=2, 2528/5.3=1 HB2 LEU 45 - HD2 ARG 278 poor 8 61 - 13 - 1735/1.8=4, 1734/3.0=2, ~1689=1, ~1997=1 HB2 LEU 45 - HD2 ARG 78 poor 8 61 - 13 - 1735/1.8=4, 1734/3.0=2, ~1689=1, ~1997=1 Peak 1734 from c13no.peaks (0.89, 2.03, 27.02 ppm; 4.45 A): 10 out of 20 assignments used, quality = 0.82: QG1 VAL 102 + HG3 ARG 278 OK 21 99 - 22 - 1735/3.0=4, 1733/3.0=4, 114/2.9=2, ~1733=2...(7) QG1 VAL 102 + HG3 ARG 78 OK 21 99 - 21 - 1735/3.0=4, 1733/3.0=4, 114/3.0=2, ~1733=2...(7) QG2 VAL 102 + HG3 ARG 278 OK 17 93 - 18 - 1735/3.0=3, 1733/3.0=3, ~1733=3, ~1735=3...(6) QG2 VAL 102 + HG3 ARG 78 OK 16 93 - 18 - 1733/3.0=3, 1735/3.0=3, ~1733=3, ~1735=3...(6) QD2 LEU 54 + HG3 ARG 278 OK 15 98 - 15 - 1733/3.0=3, 1735/3.0=3, ~1722=1 QD2 LEU 54 + HG3 ARG 78 OK 14 98 - 14 - 1733/3.0=3, 1735/3.0=3 HB2 LEU 45 + HG3 ARG 278 OK 13 90 - 15 - 1735/3.0=3, 1733/3.0=2, 4.8/1298=2, ~1689=1 * QD2 LEU 82 + HG3 ARG 78 OK 13 97 - 14 - 2175/6.7=4, 1733/3.0=2, 1735/3.0=2, 2528/3.8=2 QD2 LEU 82 + HG3 ARG 278 OK 13 97 - 13 - 2175/7.0=3, 1733/3.0=2, 1735/3.0=2, 2528/3.9=1 HB2 LEU 45 + HG3 ARG 78 OK 13 90 - 14 - 1735/3.0=3, 1733/3.0=2, 4.8/1298=2, ~1689=1 QD2 LEU 82 - HG2 PRO 37 lone 5 96 - 5 - QD2 LEU 82 - HG2 PRO 237 lone 5 96 - 5 - HB2 LEU 45 - HG2 PRO 237 lone 3 89 - 4 - HB2 LEU 45 - HG2 PRO 37 lone 3 89 - 4 - QG1 VAL 102 - HG2 PRO 237 lone 3 99 - 3 - QG1 VAL 102 - HG2 PRO 37 lone 3 99 - 3 - QG2 VAL 102 - HG2 PRO 237 lone 2 92 - 2 - QG2 VAL 102 - HG2 PRO 37 lone 2 92 - 2 - QD2 LEU 54 - HG2 PRO 237 lone 1 98 - 1 - QD2 LEU 54 - HG2 PRO 37 lone 1 98 - 1 - Peak 1735 from c13no.peaks (0.89, 3.20, 43.16 ppm; 4.40 A): 0 out of 10 assignments used, low quality = 0.33: QG1 VAL 102 - HD3 ARG 278 OK 14 72 - 19 - 1733/1.8=5, 1734/3.0=4, ~1733=3, 114/3.6=2...(7) QG1 VAL 102 - HD3 ARG 78 OK 14 72 - 19 - 1733/1.8=5, 1734/3.0=4, ~1733=2, 114/3.7=2...(7) HB2 LEU 45 - HD3 ARG 278 OK 10 61 - 17 - 1733/1.8=3, 1691=3, 1734/3.0=2, 3.1/1997=2...(6) HB2 LEU 45 - HD3 ARG 78 poor 10 61 - 16 - 1733/1.8=3, 1691=2, 1734/3.0=2, 3.1/2667=2...(6) QD2 LEU 54 - HD3 ARG 278 poor 10 70 - 14 - 1733/1.8=4, 1734/3.0=2, 3.9/1460=1 QD2 LEU 54 - HD3 ARG 78 poor 10 70 - 14 - 1733/1.8=4, 1734/3.0=2, 3.9/1460=1 QG2 VAL 102 - HD3 ARG 278 poor 10 64 - 15 - 1733/1.8=4, ~1733=4, 1734/3.0=3, ~1734=2 QG2 VAL 102 - HD3 ARG 78 poor 10 64 - 15 - 1733/1.8=4, ~1733=4, 1734/3.0=3, ~1734=2 ! QD2 LEU 82 - HD3 ARG 78 poor 7 68 - 11 - 1733/1.8=3, 2175/8.0=2, 1734/3.0=2 QD2 LEU 82 - HD3 ARG 278 poor 7 68 - 11 - 1733/1.8=3, 2175/7.8=3, 1734/3.0=2 Peak 1736 from c13no.peaks (1.42, 3.20, 43.16 ppm; 3.74 A): 8 out of 14 assignments used, quality = 0.92: * HG2 ARG 78 + HD3 ARG 78 OK 69 69 - 100 - 3.0=100 HG2 ARG 78 + HD3 ARG 278 OK 45 69 - 64 - 1465/1.8=11, 1.8/1737=8, ~1297=8, 1729/3.0=6...(22) QB ALA 39 + HD3 ARG 78 OK 14 74 - 20 - 2304/1.8=7, 2302=4, 5.0/1540=3, 578/6.2=1 QB ALA 39 + HD3 ARG 278 OK 14 74 - 19 - 2304/1.8=7, 2302=4, 5.0/1540=3, 578/6.2=1 HB2 LEU 79 + HD3 ARG 78 OK 12 49 - 24 - 8.1=10, 1661/6.2=2, 1732/1.8=2, 6.6/1460=2...(9) HG2 LYS 77 + HD3 ARG 78 OK 11 74 - 15 - 578/6.2=3, 5.0/776=3, 844/8.1=2, 6.4/1460=2...(7) HB2 LEU 79 + HD3 ARG 278 OK 11 49 - 22 - 1732/1.8=2, 6.6/1460=2, 1661/6.2=2, 1303/3.0=2...(13) HG2 LYS 77 + HD3 ARG 278 OK 11 74 - 15 - 1732/1.8=2, 5.0/776=2, 6.4/1460=2, 578/6.2=2...(7) QB ALA 55 - HD3 ARG 78 poor 9 72 - 12 - 2304/1.8=2, 2.1/1460=2, 5.7/1735=1, ~1459=1 QB ALA 55 - HD3 ARG 278 poor 9 72 - 12 - 2304/1.8=2, 2.1/1460=2, 5.7/1735=1, ~1459=1 QB ALA 57 - HD3 ARG 278 lone 2 43 - 4 - 3.7/662=1 QB ALA 57 - HD3 ARG 78 lone 2 43 - 4 - 3.7/662=1 HB3 ARG 52 - HD3 ARG 278 lone 2 65 - 2 - HB3 ARG 52 - HD3 ARG 78 lone 1 65 - 2 - Peak 1737 from c13no.peaks (2.03, 3.20, 43.16 ppm; 3.63 A): 4 out of 16 assignments used, quality = 0.90: * HG3 ARG 78 + HD3 ARG 78 OK 73 73 - 100 - 3.0=100 HG3 ARG 78 + HD3 ARG 278 OK 44 73 - 61 - 1297/1.8=9, ~1465=9, 1.8/1736=7, 1729/3.0=7...(22) HB2 GLU 85 + HD3 ARG 78 OK 19 73 - 27 - 1463=7, 2336/6.3=4, 1462/1.8=3, 1457/5.3=3...(9) HB2 GLU 85 + HD3 ARG 278 OK 19 73 - 26 - 1463=7, 2336/6.4=3, 1462/1.8=3, 1457/5.3=3...(9) HG3 PRO 46 - HD3 ARG 78 lone 7 70 - 9 - ~1740=1, 2.3/2060=1, ~1298=1 HG3 PRO 46 - HD3 ARG 278 lone 6 70 - 9 - ~1740=1, 2.3/2060=1, ~1298=1 HB3 GLU 91 - HD3 ARG 278 lone 5 72 - 6 - ~2521=1, 3.0/2522=1 HB3 GLU 91 - HD3 ARG 78 lone 5 72 - 6 - ~2521=1, 3.0/2522=1 HG2 PRO 37 - HD3 ARG 78 lone 4 74 - 5 - 1297/1.8=1 HG2 PRO 37 - HD3 ARG 278 lone 4 74 - 5 - 1297/1.8=1 HB3 PRO 43 - HD3 ARG 78 lone 4 74 - 5 - HG3 PRO 43 - HD3 ARG 78 lone 4 73 - 5 - HB3 PRO 43 - HD3 ARG 278 lone 4 74 - 5 - HG3 PRO 43 - HD3 ARG 278 lone 3 73 - 4 - HB3 GLU 90 - HD3 ARG 78 lone 1 73 - 2 - HB3 GLU 90 - HD3 ARG 278 lone 1 73 - 2 - Peak 1738 from c13no.peaks (4.13, 2.03, 27.02 ppm; 4.31 A): 2 out of 40 assignments used, quality = 0.99: * HA ARG 78 + HG3 ARG 78 OK 97 97 - 100 - 3.8=100 HA ARG 78 + HG3 ARG 278 OK 69 97 - 71 - 2521/3.0=12, 3.0/2044=8, 2522/3.0=8, 3.8/1729=7...(25) HA LYS 80 - HG3 ARG 278 OK 29 99 - 30 - 3.0/551=6, 1739/1.8=3, 1459/3.0=2, 2204/8.0=2...(15) HA LYS 80 - HG3 ARG 78 OK 29 99 - 29 - 3.0/551=6, 6.4/582=3, 1739/1.8=3, 1459/3.0=2...(14) HA LYS 80 - HG2 PRO 37 OK 20 99 - 20 - ~643=4, 3.0/637=4, 3.0/637=4, 3.0/551=2 HA LYS 80 - HG2 PRO 237 OK 20 99 - 20 - ~643=4, 3.0/637=4, 3.0/637=4, 3.0/551=2 HA HIS 75 - HG3 ARG 278 OK 19 73 - 26 - 2570=4, ~530=3, 2416/5.1=2, 2.9/2044=2...(13) HA HIS 75 - HG3 ARG 78 OK 19 73 - 26 - 2570=4, ~530=3, 7.0/836=2, 2.9/2044=2...(13) HA ALA 55 - HG3 ARG 278 OK 15 100 - 15 - ~2304=2, 1739/1.8=2, 1459/3.0=2, 1460/3.0=2...(6) HA ALA 55 - HG3 ARG 78 OK 15 100 - 15 - ~2304=2, 1739/1.8=2, 1459/3.0=2, 1460/3.0=2...(6) HA LEU 54 - HG3 ARG 278 OK 14 100 - 13 - 3.9/1734=2, 1459/3.0=2, 1460/3.0=1, 1739/1.8=1 HA GLN 81 - HG3 ARG 78 OK 14 95 - 14 - 6.5/551=2, 2521/3.0=2, 2522/3.0=1, 1739/1.8=1 HA GLN 81 - HG3 ARG 278 OK 13 95 - 14 - 6.5/551=2, 2521/3.0=2, 2522/3.0=1, 1739/1.8=1 HA LEU 54 - HG3 ARG 78 OK 13 100 - 13 - 3.9/1734=2, 1459/3.0=1, 1460/3.0=1, 1739/1.8=1 HA GLU 91 - HG3 ARG 278 OK 12 99 - 12 - 2521/3.0=3, 2522/3.0=2, 1739/1.8=1 HA GLU 91 - HG3 ARG 78 OK 12 99 - 12 - 2521/3.0=3, 2522/3.0=2, 1739/1.8=1 HB THR 64 - HG2 PRO 237 OK 10 100 - 10 - 2035/6.4=7, 2552/8.8=1 HB THR 64 - HG2 PRO 37 OK 10 100 - 10 - 2035/6.4=6 HA ARG 78 - HG2 PRO 37 lone 9 97 - 10 - 3.6/582=1 HA ARG 78 - HG2 PRO 237 lone 9 97 - 10 - 3.6/582=1 HA GLN 81 - HG2 PRO 37 lone 6 95 - 6 - 6.0/637=1, 6.0/637=1 HA GLN 81 - HG2 PRO 237 lone 6 95 - 6 - 6.0/637=1, 6.0/637=1 HB THR 68 - HG2 PRO 37 lone 4 100 - 4 - ~652=2, 2182/6.4=1 HB THR 68 - HG2 PRO 237 lone 4 100 - 4 - ~652=2 HB THR 64 - HG3 ARG 78 lone 4 100 - 4 - HB THR 64 - HG3 ARG 278 lone 4 100 - 4 - HB THR 68 - HG3 ARG 78 lone 3 100 - 3 - HB THR 68 - HG3 ARG 278 lone 3 100 - 3 - HA GLU 91 - HG2 PRO 237 lone 3 98 - 3 - HA GLU 91 - HG2 PRO 37 lone 3 98 - 3 - HA LEU 50 - HG3 ARG 278 lone 2 82 - 2 - HA LEU 50 - HG3 ARG 78 lone 2 82 - 2 - HA HIS 75 - HG2 PRO 37 lone 2 72 - 2 - HA ALA 55 - HG2 PRO 237 lone 2 100 - 2 - HA ALA 55 - HG2 PRO 37 lone 2 100 - 2 - HA HIS 75 - HG2 PRO 237 lone 2 72 - 2 - HA LEU 54 - HG2 PRO 237 lone 1 100 - 1 - HA LEU 54 - HG2 PRO 37 lone 1 100 - 1 - HA LEU 50 - HG2 PRO 37 lone 1 82 - 1 - HA LEU 50 - HG2 PRO 237 lone 1 82 - 1 - Peak 1739 from c13no.peaks (4.13, 1.44, 27.02 ppm; 4.27 A): 2 out of 20 assignments used, quality = 0.98: * HA ARG 78 + HG2 ARG 78 OK 95 95 - 100 - 3.8=100 HA ARG 78 + HG2 ARG 278 OK 67 95 - 71 - 2521/3.0=12, 3.0/2200=8, 2522/3.0=8, 5.3/1465=8...(27) HA LYS 80 - HG2 ARG 278 OK 28 97 - 29 - ~551=5, 1459/3.0=2, 2204/8.0=2, 584/5.6=2...(14) HA LYS 80 - HG2 ARG 78 OK 26 97 - 27 - ~551=6, 584/5.2=3, 1459/3.0=2, 1738/1.8=2...(14) HA HIS 75 - HG2 ARG 278 OK 18 70 - 26 - 2570/1.8=4, 2.9/530=4, 2416/5.1=2, 3.0/1731=2...(12) HA HIS 75 - HG2 ARG 78 OK 17 70 - 25 - 2570/1.8=4, 2.9/530=4, 2416/5.1=2, 3.0/1731=2...(11) HA ALA 55 - HG2 ARG 278 OK 15 98 - 15 - ~2304=2, 1459/3.0=2, 1460/3.0=2, 1738/1.8=1...(6) HA ALA 55 - HG2 ARG 78 OK 15 98 - 15 - ~2304=2, 1459/3.0=2, 1460/3.0=2, 1738/1.8=1...(6) HA LEU 54 - HG2 ARG 278 OK 12 99 - 12 - 1459/3.0=1, 1460/3.0=1, 3.0/1731=1, 1738/1.8=1 HA GLU 91 - HG2 ARG 278 OK 11 97 - 11 - 2521/3.0=3, 2522/3.0=2, 1458=1 HA LEU 54 - HG2 ARG 78 OK 11 99 - 11 - 1459/3.0=1, 1460/3.0=1, 3.0/1731=1, 1738/1.8=1 HA GLU 91 - HG2 ARG 78 OK 11 97 - 11 - 2521/3.0=3, 2522/3.0=2 HA GLN 81 - HG2 ARG 278 OK 11 93 - 11 - 2521/3.0=2, 2522/3.0=1, 1738/1.8=1 HA GLN 81 - HG2 ARG 78 poor 10 93 - 11 - 2521/3.0=2, 2522/3.0=1, 1738/1.8=1 HB THR 64 - HG2 ARG 78 lone 4 98 - 4 - HB THR 64 - HG2 ARG 278 lone 4 98 - 4 - HB THR 68 - HG2 ARG 78 lone 3 98 - 3 - HB THR 68 - HG2 ARG 278 lone 3 98 - 3 - HA LEU 50 - HG2 ARG 278 lone 2 79 - 2 - HA LEU 50 - HG2 ARG 78 lone 2 79 - 2 - Peak 1740 from c13no.peaks (3.17, 1.44, 27.02 ppm; 4.28 A): 4 out of 8 assignments used, quality = 0.84: * HD3 ARG 78 + HG2 ARG 78 OK 60 60 - 100 - 3.0=100 HD3 ARG 78 + HG2 ARG 278 OK 43 60 - 73 - 1.8/1465=17, ~1297=10, 3.0/1729=9, ~1462=7...(21) HD3 PRO 46 + HG2 ARG 278 OK 16 70 - 23 - ~724=11, 1333/2.9=3, 2522/3.9=3, 1298/1.8=2...(6) HD3 PRO 46 + HG2 ARG 78 OK 16 70 - 23 - ~724=11, 1333/3.0=3, 2522/3.8=3, 1298/1.8=2...(6) HD3 ARG 94 - HG2 ARG 278 lone 2 72 - 2 - HD3 ARG 58 - HG2 ARG 78 lone 2 98 - 2 - HD3 ARG 94 - HG2 ARG 78 lone 2 72 - 2 - HD3 ARG 58 - HG2 ARG 278 lone 1 98 - 1 - Peak 1741 from c13no.peaks (7.08, 3.09, 43.16 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 60 + HB3 PHE 60 OK 100 100 - 100 - 2.5=100 QD PHE 60 + HB3 PHE 260 OK 90 100 - 90 - 106=19, 2273/1.8=18, 2.5/1698=14, 315/4.1=12...(34) Peak 1742 from c13no.peaks (7.20, 3.09, 43.16 ppm; 4.75 A): 0 out of 2 assignments used, low quality = 0.42: H ARG 71 - HB3 PHE 260 OK 24 100 - 24 - 148/4.4=8, 643=5, 4.3/270=3, 3.6/270=3...(6) H ARG 71 - HB3 PHE 60 OK 23 100 - 23 - 148/4.4=6, 643=5, 4.3/270=3, 3.6/270=3...(6) Peak 1753 from c13no.peaks (1.42, 2.82, 41.54 ppm; 4.05 A): 0 out of 14 assignments used, low quality = 0.32: ! QB ALA 39 - HB2 ASP 36 OK 18 80 - 22 - 1754/1.8=6, 122/4.2=5, 2327=4, 1530/7.6=2...(7) QB ALA 39 - HB2 ASP 236 OK 17 80 - 22 - 1754/1.8=6, 2327=4, 122/3.9=4, 2.9/37=2...(7) QB ALA 57 - HB2 ASP 236 poor 7 50 - 13 - ~480=7, 1754/1.8=3, 122/3.9=1 QB ALA 57 - HB2 ASP 36 poor 6 50 - 13 - ~480=7, 1754/1.8=3, 122/4.2=1 HB3 ARG 52 - HB2 ASP 36 lone 5 70 - 7 - 1868/8.7=2, 1754/1.8=2, 122/4.2=1 HB3 ARG 52 - HB2 ASP 236 lone 5 70 - 7 - 1868/8.8=2, 1754/1.8=2 QB ALA 55 - HB2 ASP 236 lone 5 78 - 6 - 1754/1.8=3, 122/3.9=1 QB ALA 55 - HB2 ASP 36 lone 5 78 - 6 - 1754/1.8=3 HG2 ARG 78 - HB2 ASP 236 lone 4 75 - 5 - 1754/1.8=1, 122/3.9=1 HG2 ARG 78 - HB2 ASP 36 lone 3 75 - 5 - 1754/1.8=1, 122/4.2=1 HB2 LEU 79 - HB2 ASP 236 lone 2 52 - 5 - HG2 LYS 77 - HB2 ASP 236 lone 2 80 - 3 - HB2 LEU 79 - HB2 ASP 36 lone 2 52 - 4 - HG2 LYS 77 - HB2 ASP 36 lone 2 80 - 3 - Peak 1754 from c13no.peaks (1.42, 2.60, 41.54 ppm; 4.38 A): 0 out of 14 assignments used, low quality = 0.36: ! QB ALA 39 - HB3 ASP 36 OK 20 82 - 25 - 1753/1.8=9, 122/4.2=6, 1530/7.6=3, ~37=2...(7) QB ALA 39 - HB3 ASP 236 OK 20 82 - 25 - 1753/1.8=9, 122/3.9=5, 1530/7.7=2, ~37=2...(9) QB ALA 57 - HB3 ASP 236 poor 10 51 - 20 - 2.9/480=12, 1753/1.8=3, 122/3.9=2, 469/480=1 QB ALA 57 - HB3 ASP 36 poor 10 51 - 19 - 2.9/480=12, 1753/1.8=3, 122/4.2=1, 469/480=1 QB ALA 55 - HB3 ASP 236 poor 9 80 - 12 - 5.9/480=7, 1753/1.8=3, 122/3.9=1 QB ALA 55 - HB3 ASP 36 poor 9 80 - 11 - 5.9/480=6, 1753/1.8=2, 122/4.2=1 HB3 ARG 52 - HB3 ASP 36 lone 6 71 - 9 - 1868/8.7=3, 1753/1.8=3, 122/4.2=1, 1530/7.6=1 HB3 ARG 52 - HB3 ASP 236 lone 6 71 - 9 - 1868/8.8=3, 1753/1.8=3, 1530/7.7=1, 122/3.9=1 HG2 ARG 78 - HB3 ASP 236 lone 5 76 - 6 - 1753/1.8=2, 122/3.9=1 HG2 ARG 78 - HB3 ASP 36 lone 4 76 - 6 - 1753/1.8=2, 122/4.2=1 HB2 LEU 79 - HB3 ASP 236 lone 3 53 - 6 - 1753/1.8=1 HG2 LYS 77 - HB3 ASP 236 lone 3 81 - 3 - 1753/1.8=1 HG2 LYS 77 - HB3 ASP 36 lone 3 81 - 3 - 1753/1.8=1 HB2 LEU 79 - HB3 ASP 36 lone 3 53 - 5 - 1753/1.8=1 Peak 1755 from c13no.peaks (3.86, 2.82, 41.54 ppm; 4.47 A): 4 out of 14 assignments used, quality = 0.96: * HD3 PRO 37 + HB2 ASP 36 OK 70 80 - 87 - 4.8=80, 4.8/2501=14, 1756/1.8=10, ~1756=7...(6) HD2 PRO 37 + HB2 ASP 36 OK 70 80 - 87 - 4.8=80, 4.8/2501=14, 1756/1.8=10, ~1756=7...(6) HD3 PRO 37 + HB2 ASP 236 OK 31 80 - 39 - 3.8/384=12, 4.8/112=9, 4.8/1759=8, 1756/1.8=4...(9) HD2 PRO 37 + HB2 ASP 236 OK 31 80 - 39 - 3.8/384=12, 4.8/112=9, 4.8/1759=8, 1756/1.8=4...(9) HD2 PRO 43 - HB2 ASP 236 OK 18 63 - 28 - 2434/1.8=7, 2436/3.0=5, 398/6.9=4, ~2437=3...(9) HD2 PRO 43 - HB2 ASP 36 OK 17 63 - 27 - 2434/1.8=6, 2436/3.0=5, 398/6.9=4, ~2437=3...(9) HB2 SER 100 - HB2 ASP 236 lone 5 74 - 7 - 929/6.1=2, 121/3.9=1 HB2 SER 100 - HB2 ASP 36 lone 5 74 - 7 - 929/6.1=2, 121/4.2=1 HA LEU 79 - HB2 ASP 236 lone 4 76 - 6 - 3.0/1753=1 HA LEU 79 - HB2 ASP 36 lone 4 76 - 5 - HB3 SER 88 - HB2 ASP 236 lone 2 61 - 3 - HB3 SER 88 - HB2 ASP 36 lone 2 61 - 3 - HA THR 64 - HB2 ASP 236 lone 2 78 - 2 - HA THR 64 - HB2 ASP 36 lone 2 78 - 2 - Peak 1756 from c13no.peaks (3.86, 2.60, 41.54 ppm; 4.46 A): 3 out of 14 assignments used, quality = 0.94: * HD3 PRO 37 + HB3 ASP 36 OK 71 82 - 87 - 4.8=79, 4.8/1542=13, 1755/1.8=10, ~1755=8...(6) HD2 PRO 37 + HB3 ASP 36 OK 71 82 - 87 - 4.8=79, 4.8/1542=13, 1755/1.8=10, ~1755=8...(6) HD3 PRO 37 + HB3 ASP 236 OK 31 82 - 38 - 4.8/113=9, 3.8/2500=9, 4.8/1759=8, 1755/1.8=5...(9) HD2 PRO 37 - HB3 ASP 236 OK 31 82 - 38 - 4.8/113=9, 3.8/2500=9, 4.8/1759=8, 1755/1.8=5...(9) HD2 PRO 43 - HB3 ASP 236 OK 21 65 - 33 - 2434=8, 2436/3.0=5, 3.8/2500=4, 398/6.9=4...(11) HD2 PRO 43 - HB3 ASP 36 OK 21 65 - 32 - 2434=7, 2436/3.0=5, 398/6.9=4, 3.8/2500=4...(11) HB2 SER 100 - HB3 ASP 236 lone 5 75 - 7 - 929/6.1=2, 121/3.9=1 HB2 SER 100 - HB3 ASP 36 lone 5 75 - 7 - 929/6.1=2, 121/4.2=1 HA LEU 79 - HB3 ASP 236 lone 4 77 - 6 - HA LEU 79 - HB3 ASP 36 lone 4 77 - 5 - HB3 SER 88 - HB3 ASP 236 lone 2 63 - 3 - HB3 SER 88 - HB3 ASP 36 lone 2 63 - 3 - HA THR 64 - HB3 ASP 236 lone 2 79 - 2 - HA THR 64 - HB3 ASP 36 lone 2 79 - 2 - Peak 1757 from c13no.peaks (2.60, 2.60, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: * HB3 ASP 36 + HB3 ASP 36 OK 81 81 - 100 Peak 1758 from c13no.peaks (2.82, 2.82, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HB2 ASP 36 + HB2 ASP 36 OK 78 78 - 100 Peak 1759 from c13no.peaks (2.82, 2.60, 41.54 ppm; 2.64 A): 2 out of 2 assignments used, quality = 0.85: * HB2 ASP 36 + HB3 ASP 36 OK 79 79 - 100 - 1.8=100 HB2 ASP 36 + HB3 ASP 236 OK 28 79 - 35 - 1760=11, 384/3.0=4, 112/3.9=4, 3.0/2500=4...(10) Peak 1760 from c13no.peaks (2.60, 2.82, 41.54 ppm; 2.49 A): 2 out of 4 assignments used, quality = 0.85: * HB3 ASP 36 + HB2 ASP 36 OK 79 79 - 100 - 1.8=100 HB3 ASP 36 + HB2 ASP 236 OK 26 79 - 33 - 1759=11, ~1759=4, 3.0/384=4, 113/3.9=3...(10) HB2 ASP 42 - HB2 ASP 236 lone 7 79 - 8 - 1710/3.0=1, 3.0/2499=1, ~1160=1 HB2 ASP 42 - HB2 ASP 36 lone 6 79 - 8 - 1710/3.0=1, 3.0/2499=1 Peak 1761 from c13no.peaks (4.39, 2.82, 41.54 ppm; 5.03 A): 0 out of 12 assignments used, low quality = 0.10: HA GLU 90 - HB2 ASP 236 OK 10 77 - 13 - 1762/1.8=6, 3.0/2501=2, 114/3.9=2, ~2593=2 HA ASP 74 - HB2 ASP 236 poor 10 80 - 12 - 1762/1.8=6, 114/3.9=3, ~328=2 HA GLU 90 - HB2 ASP 36 poor 10 77 - 13 - 1762/1.8=6, 3.0/2501=2, 114/4.2=2, ~2593=2 HA ASP 74 - HB2 ASP 36 poor 9 80 - 12 - 1762/1.8=5, 114/4.2=2, ~328=2 HA PRO 46 - HB2 ASP 236 lone 6 80 - 7 - 1762/1.8=4, 114/3.9=1 HA SER 83 - HB2 ASP 236 lone 6 76 - 8 - 1762/1.8=3, 114/3.9=3 HA PRO 46 - HB2 ASP 36 lone 5 80 - 7 - 1762/1.8=4, 114/4.2=1 HA SER 83 - HB2 ASP 36 lone 5 76 - 7 - 1762/1.8=3, 114/4.2=2 HA PRO 86 - HB2 ASP 236 lone 4 78 - 5 - 1762/1.8=2, 114/3.9=1 HA PRO 86 - HB2 ASP 36 lone 3 78 - 4 - 1762/1.8=2 HA ARG 71 - HB2 ASP 236 lone 1 41 - 2 - HA ARG 71 - HB2 ASP 36 lone 1 41 - 2 - Peak 1762 from c13no.peaks (4.39, 2.60, 41.54 ppm; 4.86 A): 0 out of 12 assignments used, low quality = 0.00: HA GLU 90 - HB3 ASP 236 poor 10 78 - 12 - 1761/1.8=5, 3.0/2593=2, 114/3.9=2, ~2501=1 HA ASP 74 - HB3 ASP 236 poor 9 81 - 12 - 1761/1.8=5, 114/3.9=3, ~328=2 HA GLU 90 - HB3 ASP 36 poor 9 78 - 12 - 1761/1.8=5, 3.0/2593=2, 114/4.2=2, ~2501=1 HA ASP 74 - HB3 ASP 36 poor 9 81 - 11 - 1761/1.8=5, 114/4.2=2, ~328=2 HA PRO 46 - HB3 ASP 236 lone 7 81 - 8 - 1761/1.8=3, 114/3.9=1 HA PRO 46 - HB3 ASP 36 lone 6 81 - 7 - 1761/1.8=3, 114/4.2=1 HA SER 83 - HB3 ASP 236 lone 5 77 - 7 - 1761/1.8=3, 114/3.9=3 HA SER 83 - HB3 ASP 36 lone 5 77 - 6 - 1761/1.8=3, 114/4.2=2 HA PRO 86 - HB3 ASP 236 lone 3 79 - 4 - 1761/1.8=2 HA PRO 86 - HB3 ASP 36 lone 3 79 - 4 - 1761/1.8=2 HA ARG 71 - HB3 ASP 236 lone 1 42 - 2 - HA ARG 71 - HB3 ASP 36 lone 1 42 - 2 - Peak 1763 from c13no.peaks (4.60, 2.69, 41.54 ppm; 3.27 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1764 from c13no.peaks (4.71, 2.69, 41.54 ppm; 4.11 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1766 from c13no.peaks (1.99, 2.94, 41.22 ppm; 4.42 A): 4 out of 10 assignments used, quality = 0.76: HB ILE 61 + HB2 TYR 259 OK 40 82 - 49 - 1769/1.8=9, 98/2.5=6, 325/4.3=6, 2627/3.0=6...(17) HB ILE 61 + HB2 TYR 59 OK 31 82 - 38 - 1769/1.8=7, 325/4.1=6, 2627/2.9=5, 98/2.5=5...(12) HG3 PRO 46 + HB2 TYR 259 OK 25 54 - 46 - 2.3/1771=11, 2.3/1775=8, ~1770=6, 5.7/1779=5...(11) * HG3 PRO 46 + HB2 TYR 59 OK 24 54 - 45 - 2.3/1771=11, 2.3/1775=7, ~1770=6, 1769/1.8=5...(11) HB3 GLU 40 - HB2 TYR 259 poor 9 80 - 11 - 2353/4.3=4, 98/2.5=2, 1769/1.8=2 HB3 GLU 40 - HB2 TYR 59 lone 8 80 - 10 - 2353/4.1=4, 98/2.5=2, 1769/1.8=2 HB3 PRO 37 - HB2 TYR 259 lone 5 83 - 6 - 2355/4.3=2, 1769/1.8=1 HB3 PRO 37 - HB2 TYR 59 lone 5 83 - 5 - 2355/4.1=2, 1769/1.8=1 HB3 ARG 78 - HB2 TYR 259 lone 3 48 - 6 - 98/2.5=1 HB3 ARG 78 - HB2 TYR 59 lone 3 48 - 6 - 98/2.5=1 Peak 1767 from c13no.peaks (1.60, 2.94, 41.22 ppm; 4.83 A): 6 out of 12 assignments used, quality = 0.87: HB2 ARG 52 + HB2 TYR 259 OK 45 82 - 55 - 1873/2.5=13, ~91=10, ~1871=9, 1768/1.8=7...(14) HB2 ARG 52 + HB2 TYR 59 OK 42 82 - 52 - 1873/2.5=13, ~91=10, ~1871=8, 1768/1.8=7...(12) HB2 PRO 46 + HB2 TYR 259 OK 26 52 - 50 - 1.8/1771=15, ~1770=8, 3.0/1775=8, 2.3/1766=7...(11) * HB2 PRO 46 + HB2 TYR 59 OK 26 52 - 49 - 1.8/1771=14, ~1770=8, 3.0/1775=8, 2.3/1766=6...(11) HB3 LEU 79 + HB2 TYR 259 OK 13 84 - 16 - 90/2.5=3, ~91=3, 1768/1.8=2, ~93=2...(6) HB3 LEU 79 + HB2 TYR 59 OK 13 84 - 15 - 90/2.5=3, ~91=3, 1768/1.8=2, ~93=2 HB2 LEU 82 - HB2 TYR 259 poor 8 81 - 10 - 90/2.5=3, ~94=2, 223/4.4=2, 1768/1.8=1 HG LEU 50 - HB2 TYR 259 poor 8 63 - 13 - 90/2.5=4, 223/4.4=3, ~92=2, 1768/1.8=2 HB2 LEU 82 - HB2 TYR 59 lone 8 81 - 10 - 90/2.5=3, ~94=2, 223/4.4=2, 1768/1.8=1 HG LEU 50 - HB2 TYR 59 poor 8 63 - 12 - 90/2.5=4, 223/4.4=3, ~92=2, 1768/1.8=2 HD2 LYS 76 - HB2 TYR 259 lone 1 50 - 2 - HD2 LYS 76 - HB2 TYR 59 lone 1 50 - 2 - Peak 1768 from c13no.peaks (1.60, 2.58, 41.22 ppm; 4.74 A): 9 out of 24 assignments used, quality = 0.94: HB2 ARG 52 + HB3 TYR 259 OK 50 95 - 53 - 1873/2.5=13, ~91=9, 1767/1.8=9, ~1871=8...(14) HB2 ARG 52 + HB3 TYR 59 OK 48 95 - 51 - 1873/2.5=12, ~91=9, 1767/1.8=8, ~1871=8...(12) HB2 PRO 46 + HB3 TYR 259 OK 33 64 - 51 - ~1771=11, 1.8/1770=10, 3.0/2547=6, ~1775=6...(15) * HB2 PRO 46 + HB3 TYR 59 OK 32 64 - 50 - ~1771=10, 1.8/1770=10, 3.0/2547=6, ~1775=6...(15) HB3 LEU 79 + HB3 TYR 259 OK 15 96 - 15 - 90/2.5=3, ~91=3, 1767/1.8=3, ~93=2 HB3 LEU 79 + HB3 TYR 59 OK 14 96 - 15 - 90/2.5=3, ~91=3, 1767/1.8=2, ~93=2 HB2 PRO 46 + HB3 ASP 244 OK 11 49 - 23 - 3.0/2547=5, 956/6.9=4, 1.8/1770=3, 7.1/784=3...(9) HG LEU 50 + HB3 TYR 259 OK 11 76 - 14 - 90/2.5=4, 223/4.4=3, ~92=2, 5.6/439=2 HG LEU 50 + HB3 TYR 59 OK 10 76 - 13 - 90/2.5=4, 223/4.4=3, ~92=2, 5.6/439=2 HB2 PRO 46 - HB3 ASP 44 poor 10 49 - 20 - 3.0/2547=6, 7.1/784=5, 1.8/1770=3, 6.0/1780=3...(6) HB2 LEU 82 - HB3 TYR 59 lone 9 94 - 10 - 90/2.5=3, ~94=2, 223/4.4=2, 1767/1.8=2 HB2 LEU 82 - HB3 TYR 259 lone 9 94 - 10 - 90/2.5=3, ~94=2, 223/4.4=2, 1767/1.8=2 HB3 LEU 79 - HB3 ASP 244 lone 3 79 - 4 - HB2 ARG 52 - HB3 ASP 244 lone 3 78 - 4 - HB2 ARG 52 - HB3 ASP 44 lone 3 78 - 4 - HB3 LEU 79 - HB3 ASP 44 lone 3 79 - 3 - HG LEU 50 - HB3 ASP 244 lone 2 59 - 4 - HG LEU 50 - HB3 ASP 44 lone 2 59 - 4 - 1274/6.8=1 HB2 LEU 82 - HB3 ASP 244 lone 2 76 - 2 - HB2 LEU 82 - HB3 ASP 44 lone 2 76 - 2 - HD2 LYS 76 - HB3 TYR 259 lone 1 62 - 1 - HD2 LYS 76 - HB3 TYR 59 lone 1 62 - 1 - HD2 LYS 76 - HB3 ASP 244 lone 1 47 - 2 - HD2 LYS 76 - HB3 ASP 44 lone 1 47 - 2 - Peak 1769 from c13no.peaks (1.99, 2.58, 41.22 ppm; 4.33 A): 6 out of 20 assignments used, quality = 0.89: HB ILE 61 + HB3 TYR 259 OK 51 95 - 54 - 1766/1.8=10, 98/2.5=6, 325/4.3=6, 2627/3.0=5...(22) HB ILE 61 + HB3 TYR 59 OK 40 95 - 43 - 1766/1.8=8, 325/4.1=6, 2627/2.9=5, 98/2.5=5...(14) HG3 PRO 46 + HB3 TYR 259 OK 31 66 - 47 - ~1771=8, 2.3/1770=8, 1766/1.8=6, 2.3/2547=6...(15) * HG3 PRO 46 + HB3 TYR 59 OK 30 66 - 46 - ~1771=8, 2.3/1770=8, 1766/1.8=6, 2.3/2547=6...(15) HB3 GLU 40 + HB3 TYR 259 OK 11 94 - 12 - 2353/4.3=4, 1766/1.8=2, 98/2.5=2 HB3 GLU 40 + HB3 TYR 59 OK 10 94 - 11 - 2353/4.1=4, 98/2.5=2, 1766/1.8=2 HG3 PRO 46 - HB3 ASP 44 poor 9 50 - 17 - 2.3/2547=5, 6.7/784=4, 5.7/1780=3, 2.3/1770=2...(6) HG3 PRO 46 - HB3 ASP 244 poor 9 50 - 17 - 2.3/2547=5, 2.3/1770=3, 6.7/784=3, 1333/6.9=2...(7) HB3 PRO 37 - HB3 TYR 259 lone 6 96 - 6 - 2355/4.3=2, 1766/1.8=1 HB3 PRO 37 - HB3 TYR 59 lone 6 96 - 6 - 2355/4.1=2, 1766/1.8=1 HB ILE 61 - HB3 ASP 244 lone 5 77 - 6 - HB ILE 61 - HB3 ASP 44 lone 5 77 - 6 - HB3 ARG 78 - HB3 TYR 259 lone 3 59 - 6 - 98/2.5=1 HB3 ARG 78 - HB3 TYR 59 lone 3 59 - 6 - 98/2.5=1 HB3 ARG 78 - HB3 ASP 244 lone 3 45 - 6 - 724/8.8=4, 1333/6.9=1 HB3 PRO 37 - HB3 ASP 244 lone 3 79 - 3 - 2345/6.3=1 HB3 PRO 37 - HB3 ASP 44 lone 3 79 - 3 - 2345/6.6=1 HB3 GLU 40 - HB3 ASP 244 lone 2 76 - 3 - HB3 GLU 40 - HB3 ASP 44 lone 2 76 - 3 - 2351/5.7=1 HB3 ARG 78 - HB3 ASP 44 lone 1 45 - 3 - Peak 1770 from c13no.peaks (2.21, 2.58, 41.22 ppm; 5.13 A): 4 out of 12 assignments used, quality = 0.70: HB3 PRO 46 + HB3 TYR 259 OK 38 69 - 55 - 1771/1.8=16, 3.0/2547=7, ~1775=7, 2.3/1769=6...(16) * HB3 PRO 46 + HB3 TYR 59 OK 37 69 - 54 - 1771/1.8=16, 3.0/2547=7, ~1775=7, 2.3/1769=6...(16) HB3 PRO 46 + HB3 ASP 244 OK 13 53 - 25 - 2548/6.9=6, 3.0/2547=6, 7.1/784=4, 6.0/1780=3...(8) HB3 PRO 46 + HB3 ASP 44 OK 12 53 - 22 - 3.0/2547=7, 7.1/784=6, 6.0/1780=4, 5.2/2554=2...(6) HB3 PRO 86 - HB3 TYR 259 lone 5 95 - 5 - 1771/1.8=2, 1567/8.3=2 HB3 GLN 81 - HB3 TYR 59 lone 5 62 - 8 - 1771/1.8=2 HB3 GLN 81 - HB3 TYR 259 lone 5 62 - 8 - 1771/1.8=2 HB3 PRO 86 - HB3 TYR 59 lone 5 95 - 5 - 1771/1.8=2, 1567/8.5=1 HB3 PRO 86 - HB3 ASP 244 lone 3 77 - 4 - HB3 PRO 86 - HB3 ASP 44 lone 3 77 - 4 - HB3 GLN 81 - HB3 ASP 44 lone 2 47 - 4 - HB3 GLN 81 - HB3 ASP 244 lone 2 47 - 4 - Peak 1771 from c13no.peaks (2.21, 2.94, 41.22 ppm; 5.19 A): 2 out of 6 assignments used, quality = 0.48: HB3 PRO 46 + HB2 TYR 259 OK 29 57 - 51 - 1770/1.8=12, 3.0/1775=9, 2.3/1766=7, 6.0/1779=7...(11) * HB3 PRO 46 + HB2 TYR 59 OK 28 57 - 49 - 1770/1.8=12, 3.0/1775=9, 2.3/1766=7, 6.0/1779=7...(11) HB3 PRO 86 - HB2 TYR 259 lone 4 82 - 5 - 1770/1.8=2, 1567/8.3=2 HB3 PRO 86 - HB2 TYR 59 lone 3 82 - 4 - 1770/1.8=1, 1567/8.5=1 HB3 GLN 81 - HB2 TYR 259 lone 3 50 - 6 - 1770/1.8=2 HB3 GLN 81 - HB2 TYR 59 lone 3 50 - 6 - 1770/1.8=2 Peak 1772 from c13no.peaks (2.92, 2.94, 41.22 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB2 TYR 59 - HB2 TYR 59 Peak 1773 from c13no.peaks (2.92, 2.58, 41.22 ppm; 3.23 A): 6 out of 16 assignments used, quality = 0.65: HB2 CYS 53 + HB3 TYR 259 OK 18 96 - 19 - 88/2.5=6, 246/3.0=2, 314/4.3=1, 2243/6.9=1...(7) HB3 ASP 62 + HB3 TYR 259 OK 17 95 - 18 - 88/2.5=5, 3.8/881=3, 246/3.0=2, ~95=1...(8) HB2 CYS 53 + HB3 TYR 59 OK 17 96 - 17 - 88/2.5=6, 246/2.9=2, 314/4.1=1, 2243/6.9=1...(6) HD2 ARG 58 + HB3 TYR 259 OK 16 69 - 24 - 88/2.5=4, 814/4.0=2, 246/3.0=2, ~1775=2...(11) HB3 ASP 62 + HB3 TYR 59 OK 15 95 - 16 - 88/2.5=4, 3.8/881=2, 246/2.9=2, ~95=1...(6) HD2 ARG 58 + HB3 TYR 59 OK 14 69 - 20 - 88/2.5=4, 246/2.9=3, 814/4.0=3, ~1775=2...(8) HB3 ASP 74 - HB3 ASP 244 lone 2 45 - 5 - 1060/1.8=3 HD2 ARG 58 - HB3 ASP 244 lone 2 53 - 4 - HB3 ASP 74 - HB3 ASP 44 lone 2 45 - 4 - 1060/1.8=3 HB3 ASP 62 - HB3 ASP 244 lone 2 77 - 2 - HB3 ASP 62 - HB3 ASP 44 lone 2 77 - 2 - HB2 CYS 53 - HB3 ASP 244 lone 2 79 - 2 - HB3 ASP 74 - HB3 TYR 259 lone 1 59 - 2 - HB3 ASP 74 - HB3 TYR 59 lone 1 59 - 2 - HB2 CYS 53 - HB3 ASP 44 lone 1 79 - 2 - HD2 ARG 58 - HB3 ASP 44 lone 1 53 - 3 - Reference assignment not found: HB2 TYR 59 - HB3 TYR 59 Peak 1774 from c13no.peaks (2.56, 2.94, 41.22 ppm; 3.14 A): 4 out of 12 assignments used, quality = 0.96: * HB3 TYR 59 + HB2 TYR 59 OK 83 83 - 100 - 1.8=100 HB3 TYR 59 + HB2 TYR 259 OK 43 83 - 52 - 2.5/2287=9, ~2287=5, 2292/2.5=5, 4.0/2291=5...(20) HB2 PHE 60 + HB2 TYR 59 OK 32 83 - 38 - 6.9=9, 3.0/1777=4, 304/4.1=3, 1396/2.9=3...(15) HB2 PHE 60 + HB2 TYR 259 OK 32 83 - 38 - 89/2.5=3, 1396/3.0=3, 3.0/1777=3, ~1398=3...(21) HB2 HIS 69 - HB2 TYR 259 poor 10 81 - 12 - 89/2.5=1, 2484=1, 4.0/179=1 HB2 HIS 69 - HB2 TYR 59 poor 9 81 - 11 - 89/2.5=1, 2484=1, 4.0/179=1 HB3 ASP 44 - HB2 TYR 259 poor 8 77 - 11 - 6.5/1779=2, 2293/4.0=2, 89/2.5=1, ~541=1 HB3 ASP 44 - HB2 TYR 59 lone 7 77 - 10 - 6.5/1779=2, 2293/4.0=1, 89/2.5=1, ~541=1 HG3 GLN 81 - HB2 TYR 259 lone 3 83 - 3 - HG3 GLN 81 - HB2 TYR 59 lone 3 83 - 3 - HG2 GLU 91 - HB2 TYR 259 lone 0 79 - 1 - HG2 GLU 91 - HB2 TYR 59 lone 0 79 - 1 - Peak 1775 from c13no.peaks (3.20, 2.94, 41.22 ppm; 4.99 A): 4 out of 8 assignments used, quality = 0.87: HD3 PRO 46 + HB2 TYR 259 OK 45 84 - 55 - 3.0/1771=13, 3.8/1779=10, 2547/1.8=8, ~1770=7...(12) * HD3 PRO 46 + HB2 TYR 59 OK 44 84 - 53 - 3.0/1771=13, 3.8/1779=10, 2547/1.8=8, ~1770=7...(12) HD3 ARG 58 + HB2 TYR 259 OK 34 67 - 51 - 6.2/2291=7, ~1773=6, 7.8/2287=5, 3.0/2365=5...(19) HD3 ARG 58 + HB2 TYR 59 OK 34 67 - 51 - 8.8=18, 6.2/2291=10, ~88=5, ~1773=5...(11) HD3 ARG 78 - HB2 TYR 259 lone 5 82 - 6 - HD3 ARG 94 - HB2 TYR 259 lone 5 84 - 5 - 662/6.9=1 HD3 ARG 78 - HB2 TYR 59 lone 4 82 - 5 - HD3 ARG 94 - HB2 TYR 59 lone 4 84 - 5 - 662/6.9=1 Peak 1776 from c13no.peaks (3.20, 2.58, 41.22 ppm; 5.16 A): 4 out of 16 assignments used, quality = 0.97: HD3 PRO 46 + HB3 TYR 259 OK 65 96 - 68 - 1775/1.8=11, 2547=10, ~1771=10, 3.0/1770=10...(18) * HD3 PRO 46 + HB3 TYR 59 OK 64 96 - 66 - 1775/1.8=11, ~1771=10, 2547=10, 3.0/1770=10...(18) HD3 PRO 46 + HB3 ASP 44 OK 50 79 - 64 - 7.9=28, 2065/6.5=11, 4.8/784=10, 2061/6.8=9...(12) HD3 PRO 46 + HB3 ASP 244 OK 47 79 - 59 - 2062/6.7=10, 2065/6.1=9, 2547=9, 2059/4.3=8...(17) HD3 ARG 58 - HB3 TYR 59 OK 39 80 - 49 - 8.8=20, 1775/1.8=8, 6.2/2293=8, 1.8/1773=6...(9) HD3 ARG 58 - HB3 TYR 259 OK 37 80 - 47 - 1775/1.8=8, 1.8/1773=7, 6.2/2293=5, ~88=5...(16) HD3 ARG 58 - HB3 ASP 244 poor 7 62 - 12 - 6.2/2293=2, 1997/6.7=1, 1691/7.2=1, 1689/7.2=1 HD3 ARG 58 - HB3 ASP 44 poor 7 62 - 11 - 6.2/2293=2, 1691/6.8=1, 1689/6.8=1, 1997/7.1=1 HD3 ARG 78 - HB3 ASP 244 lone 7 78 - 8 - 1735/7.2=2, 1997/6.7=1 HD3 ARG 78 - HB3 TYR 259 lone 6 95 - 7 - 1775/1.8=1, 662/6.9=1 HD3 ARG 78 - HB3 TYR 59 lone 6 95 - 6 - 1775/1.8=1 HD3 ARG 94 - HB3 TYR 259 lone 6 96 - 6 - 662/6.9=2, 1775/1.8=1 HD3 ARG 78 - HB3 ASP 44 lone 6 78 - 8 - 1735/6.8=2 HD3 ARG 94 - HB3 TYR 59 lone 6 96 - 6 - 662/6.9=1, 1775/1.8=1 HD3 ARG 94 - HB3 ASP 244 lone 2 79 - 2 - HD3 ARG 94 - HB3 ASP 44 lone 2 79 - 2 - Peak 1777 from c13no.peaks (4.73, 2.94, 41.22 ppm; 4.10 A): 4 out of 6 assignments used, quality = 0.97: * HA TYR 59 + HB2 TYR 59 OK 77 77 - 100 - 2.9=100 HA TYR 59 + HB2 TYR 259 OK 57 77 - 74 - 3.7/2287=11, 3.0/2291=11, 1396/1.8=9, 65/2.5=8...(33) HA PHE 60 + HB2 TYR 59 OK 49 78 - 62 - 6.0=32, 1778/1.8=6, 65/2.5=6, 6.2/2291=6...(16) HA PHE 60 + HB2 TYR 259 OK 43 78 - 54 - 6.1/2287=6, 1778/1.8=6, 65/2.5=5, 3.0/1774=5...(24) HA ASN 38 - HB2 TYR 259 lone 7 83 - 9 - 322/4.3=1, 1778/1.8=1 HA ASN 38 - HB2 TYR 59 lone 7 83 - 8 - 322/4.1=1 Peak 1778 from c13no.peaks (4.73, 2.58, 41.22 ppm; 4.13 A): 4 out of 12 assignments used, quality = 0.99: * HA TYR 59 + HB3 TYR 59 OK 85 85 - 100 - 2.9=100 HA TYR 59 + HB3 TYR 259 OK 63 85 - 73 - 1396=9, 1777/1.8=9, 3.0/2293=8, 65/2.5=8...(32) HA PHE 60 + HB3 TYR 59 OK 58 87 - 66 - 6.0=33, 1777/1.8=8, 3.0/304=7, 65/2.5=6...(18) HA PHE 60 + HB3 TYR 259 OK 50 87 - 57 - 1777/1.8=7, 65/2.5=5, 3.0/1398=5, 4.7/1396=4...(27) HA TYR 59 - HB3 ASP 244 OK 15 67 - 23 - ~1822=9, 3.0/2293=4, 260=3, 3.7/2292=2...(7) HA TYR 59 - HB3 ASP 44 OK 14 67 - 22 - ~1822=9, 3.0/2293=3, 260=2, 3.7/2292=2...(7) HA PHE 60 - HB3 ASP 244 OK 14 69 - 20 - ~1827=4, ~1699=3, ~323=2, 3.0/304=1...(9) HA PHE 60 - HB3 ASP 44 OK 13 69 - 19 - ~1827=4, ~1699=3, ~323=2, 3.0/304=1...(9) HA ASN 38 - HB3 TYR 259 lone 9 96 - 9 - 1777/1.8=1, 322/4.3=1 HA ASN 38 - HB3 TYR 59 lone 8 96 - 9 - 322/4.1=1, 1777/1.8=1 HA ASN 38 - HB3 ASP 244 lone 1 79 - 2 - HA ASN 38 - HB3 ASP 44 lone 1 79 - 2 - Peak 1779 from c13no.peaks (4.56, 2.94, 41.22 ppm; 4.80 A): 6 out of 6 assignments used, quality = 0.81: HA LEU 45 + HB2 TYR 259 OK 45 79 - 57 - 1780/1.8=9, ~94=8, 3.8/1775=7, 6.0/1771=7...(18) * HA LEU 45 + HB2 TYR 59 OK 43 79 - 55 - 1780/1.8=9, ~94=8, 3.8/1775=7, 6.0/1771=7...(17) HA MET 98 + HB2 TYR 259 OK 13 81 - 15 - ~610=4, 1780/1.8=3, 655/6.9=2, 811/4.0=2 HA TYR 101 + HB2 TYR 259 OK 12 83 - 14 - ~87=2, 1780/1.8=2, 811/4.0=2, 655/6.9=2 HA MET 98 + HB2 TYR 59 OK 11 81 - 14 - ~610=3, 1780/1.8=2, 811/4.0=2, 655/6.9=2 HA TYR 101 + HB2 TYR 59 OK 11 83 - 13 - ~87=2, 1780/1.8=2, 811/4.0=2, 655/6.9=1 Peak 1780 from c13no.peaks (4.56, 2.58, 41.22 ppm; 4.39 A): 8 out of 12 assignments used, quality = 0.94: HA LEU 45 + HB3 TYR 259 OK 51 93 - 55 - 1779/1.8=11, ~94=6, 811/4.0=5, 3.8/2547=5...(19) HA LEU 45 + HB3 TYR 59 OK 49 93 - 53 - 1779/1.8=11, ~94=6, 811/4.0=5, ~92=5...(19) HA LEU 45 + HB3 ASP 44 OK 41 75 - 55 - 6.5=31, 3.0/784=11, ~2153=8, 379/7.1=6...(8) HA LEU 45 + HB3 ASP 244 OK 35 75 - 46 - 780/4.3=10, 3.0/784=7, 379/6.7=7, 2065/6.9=5...(13) HA MET 98 + HB3 TYR 259 OK 14 94 - 15 - 3.0/610=4, 1779/1.8=3, 811/4.0=2, 655/6.9=2 HA MET 98 + HB3 TYR 59 OK 13 94 - 13 - 3.0/610=4, 1779/1.8=3, 811/4.0=2, 655/6.9=1 HA TYR 101 + HB3 TYR 259 OK 12 96 - 13 - 1779/1.8=3, ~87=2, 811/4.0=2, 655/6.9=1 HA TYR 101 + HB3 TYR 59 OK 11 96 - 11 - 1779/1.8=3, ~87=2, 811/4.0=2, 655/6.9=1 HA MET 98 - HB3 ASP 244 lone 5 76 - 6 - 3.0/610=1 HA MET 98 - HB3 ASP 44 lone 4 76 - 5 - 3.0/610=1 HA TYR 101 - HB3 ASP 244 lone 3 79 - 4 - HA TYR 101 - HB3 ASP 44 lone 3 79 - 4 - Peak 1781 from c13no.peaks (4.72, 2.89, 39.28 ppm; 3.50 A): 2 out of 18 assignments used, quality = 0.94: * HA ASN 38 + HB2 ASN 38 OK 87 87 - 100 - 3.0=100 HA ASN 38 + HB2 ASN 238 OK 51 87 - 59 - 1782/1.8=11, 3.0/554=8, 3.0/343=8, 341/3.9=6...(17) HA PHE 60 - HB3 ASN 65 OK 15 73 - 21 - 3.7/2558=5, ~1699=3, 6.1/1568=2, 3.6/2259=2...(10) HA PHE 60 - HB3 ASN 265 OK 15 73 - 21 - 3.7/2558=5, ~1699=3, 6.1/1568=2, 3.6/2259=2...(10) HA PHE 60 - HB2 ASN 238 OK 14 93 - 15 - 3.7/2558=3, 1782/1.8=2, 3.0/1787=2, 3.6/2259=2 HA PHE 60 - HB2 ASN 38 OK 14 93 - 15 - 3.7/2558=3, 1782/1.8=2, 3.0/1787=1, 3.6/2259=1 HA ASN 38 - HB3 ASN 65 poor 8 66 - 12 - 365=2 HA PHE 60 - HB3 TYR 101 lone 8 92 - 8 - 3.7/2558=3, 87/3.8=1 HA PHE 60 - HB3 TYR 301 lone 8 92 - 8 - 3.7/2558=3, 87/4.0=1 HA ASN 38 - HB3 TYR 101 lone 7 86 - 8 - 87/3.8=3, 365=1 HA ASN 38 - HB3 TYR 301 lone 7 86 - 8 - 87/4.0=3, 365=1 HA TYR 59 - HB2 ASN 238 lone 7 93 - 7 - 3.6/1787=1, 1782/1.8=1, 6.2/2558=1 HA TYR 59 - HB2 ASN 38 lone 6 93 - 7 - 3.6/1787=1, 1782/1.8=1, 6.2/2558=1 HA ASN 38 - HB3 ASN 265 lone 6 66 - 9 - 365=2 HA TYR 59 - HB3 TYR 301 lone 6 92 - 6 - 87/4.0=2, 6.2/2558=1 HA TYR 59 - HB3 TYR 101 lone 6 92 - 6 - 87/3.8=2, 6.2/2558=1 HA TYR 59 - HB3 ASN 65 lone 5 72 - 8 - 6.2/2558=2, 3.6/1787=1 HA TYR 59 - HB3 ASN 265 lone 5 72 - 7 - 6.2/2558=2, 3.6/1787=1 Peak 1782 from c13no.peaks (4.72, 2.77, 39.28 ppm; 3.47 A): 4 out of 6 assignments used, quality = 0.95: * HA ASN 38 + HB3 ASN 38 OK 86 86 - 100 - 3.0=100 HA ASN 38 + HB3 ASN 238 OK 51 86 - 60 - 366=11, 3.0/338=9, 3.0/553=8, 1781/1.8=7...(18) HA PHE 60 + HB3 ASN 238 OK 11 92 - 12 - 1781/1.8=2, 3.6/464=2, 3.0/1788=2 HA PHE 60 + HB3 ASN 38 OK 11 92 - 11 - 1781/1.8=2, 3.6/464=2, 3.0/1788=2 HA TYR 59 - HB3 ASN 238 lone 6 92 - 6 - 3.6/1788=1 HA TYR 59 - HB3 ASN 38 lone 5 92 - 6 - 3.6/1788=1 Peak 1783 from c13no.peaks (7.81, 2.89, 39.28 ppm; 3.66 A): 2 out of 24 assignments used, quality = 0.97: * HD21 ASN 38 + HB2 ASN 38 OK 92 92 - 100 - 3.5=100 H VAL 102 + HB3 TYR 101 OK 65 84 - 77 - 4.4=57, 1/3.0=25, 1516/1.8=15, 4.6/80=10...(6) HD21 ASN 38 - HB2 ASN 238 OK 44 92 - 48 - 1784/1.8=10, 1.7/1785=9, 1544=9, 3.5/554=8...(10) H VAL 102 - HB3 TYR 301 OK 20 84 - 24 - 1/3.0=5, 1516/1.8=5, 1517=5, 3.6/1138=2...(10) H VAL 102 - HB2 ASN 38 lone 5 84 - 6 - 4.6/80=1, 3.6/1138=1, 1517=1 H VAL 102 - HB2 ASN 238 lone 5 84 - 6 - 4.6/80=1, 1517=1, 3.6/1138=1 HD21 ASN 38 - HB3 ASN 65 lone 5 67 - 7 - 1.7/1785=1, 1544=1, 4.3/365=1 HD21 ASN 38 - HB3 ASN 265 lone 4 67 - 6 - 1.7/1785=1, 4.3/365=1, 1544=1 HD21 ASN 38 - HB3 TYR 101 lone 4 92 - 4 - 1.7/1785=1 HD21 ASN 38 - HB3 TYR 301 lone 4 92 - 4 - H VAL 102 - HB3 ASN 65 lone 3 59 - 5 - 4.6/80=2, 3.6/1138=1 H VAL 102 - HB3 ASN 265 lone 3 59 - 5 - 4.6/80=2 H LEU 79 - HB2 ASN 38 lone 2 55 - 4 - 578/5.8=1 H LEU 79 - HB2 ASN 238 lone 2 55 - 4 - 578/5.9=1 H LEU 79 - HB3 TYR 101 lone 2 56 - 3 - 1292/3.8=1 H LEU 79 - HB3 TYR 301 lone 2 56 - 3 - 1292/4.0=1 H SER 72 - HB2 ASN 238 lone 1 74 - 1 - H SER 72 - HB2 ASN 38 lone 1 74 - 1 - H SER 72 - HB3 TYR 101 lone 0 74 - 1 - H SER 72 - HB3 TYR 301 lone 0 74 - 1 - H SER 72 - HB3 ASN 65 lone 0 51 - 1 - H LEU 79 - HB3 ASN 65 lone 0 37 - 1 - H LEU 79 - HB3 ASN 265 lone 0 37 - 1 - H SER 72 - HB3 ASN 265 lone 0 51 - 1 - Peak 1784 from c13no.peaks (7.81, 2.77, 39.28 ppm; 4.00 A): 2 out of 8 assignments used, quality = 0.96: * HD21 ASN 38 + HB3 ASN 38 OK 92 92 - 100 - 3.5=100 HD21 ASN 38 + HB3 ASN 238 OK 51 92 - 56 - 1.7/1786=13, 1545=9, 3.5/553=9, 1544/1.8=9...(12) H VAL 102 - HB3 ASN 38 lone 3 84 - 4 - 1517/1.8=1 H VAL 102 - HB3 ASN 238 lone 3 84 - 3 - 1517/1.8=1 H LEU 79 - HB3 ASN 38 lone 2 55 - 4 - 578/5.8=1, 1292/6.8=1 H LEU 79 - HB3 ASN 238 lone 2 55 - 4 - 578/5.9=1 H SER 72 - HB3 ASN 238 lone 1 74 - 1 - H SER 72 - HB3 ASN 38 lone 1 74 - 1 - Peak 1785 from c13no.peaks (6.96, 2.89, 39.28 ppm; 4.03 A): 2 out of 12 assignments used, quality = 0.96: * HD22 ASN 38 + HB2 ASN 38 OK 92 92 - 100 - 3.5=100 HD22 ASN 38 + HB2 ASN 238 OK 52 92 - 57 - 1786/1.8=13, 1.7/1544=10, 1549=10, 3.5/554=9...(11) HD22 ASN 38 - HB3 ASN 65 poor 7 72 - 10 - 1549=2, 4.3/365=1, 1.7/1544=1, 1550/1.8=1 HD22 ASN 38 - HB3 ASN 265 lone 7 72 - 10 - 1549=2, 4.3/365=1, 1.7/1544=1, 1550/1.8=1 HD22 ASN 38 - HB3 TYR 101 lone 6 91 - 6 - 1549=1, 1.7/1544=1 HD22 ASN 38 - HB3 TYR 301 lone 6 91 - 6 - 1549=1, 1.7/1544=1 HD2 HIS 51 - HB3 ASN 65 lone 2 64 - 4 - HD2 HIS 51 - HB3 ASN 265 lone 2 64 - 4 - HD2 HIS 51 - HB2 ASN 238 lone 2 83 - 2 - HD2 HIS 51 - HB2 ASN 38 lone 2 83 - 2 - HD2 HIS 51 - HB3 TYR 301 lone 1 82 - 1 - HD2 HIS 51 - HB3 TYR 101 lone 1 82 - 1 - Peak 1786 from c13no.peaks (6.96, 2.77, 39.28 ppm; 4.28 A): 2 out of 4 assignments used, quality = 0.96: * HD22 ASN 38 + HB3 ASN 38 OK 91 91 - 100 - 3.5=100 HD22 ASN 38 + HB3 ASN 238 OK 55 91 - 61 - 1.7/1784=14, 1785/1.8=12, 1550=11, 3.5/553=10...(12) HD2 HIS 51 - HB3 ASN 238 lone 2 82 - 2 - HD2 HIS 51 - HB3 ASN 38 lone 2 82 - 2 - Peak 1787 from c13no.peaks (8.50, 2.89, 39.28 ppm; 3.71 A): 6 out of 18 assignments used, quality = 0.95: * H ASN 38 + HB2 ASN 38 OK 80 92 - 87 - 4.1=76, 338/1.8=19, 336/4.4=11, 2348/6.6=5...(11) H ASN 38 + HB2 ASN 238 OK 56 92 - 61 - 343=15, 338/1.8=14, 341/3.0=8, 336/4.5=8...(16) H PHE 60 + HB2 ASN 238 OK 14 83 - 17 - 4.5/2558=3, 1788/1.8=2, 3.0/1781=2, 4.6/2259=1...(7) H PHE 60 + HB2 ASN 38 OK 14 83 - 16 - 4.5/2558=2, 1788/1.8=2, 3.0/1781=2, 4.6/2259=1...(7) H PHE 60 + HB3 ASN 265 OK 12 63 - 19 - 4.5/2558=5, 323/1.8=3, 6.8/1568=2, 3.0/1781=2...(9) H PHE 60 + HB3 ASN 65 OK 12 63 - 19 - 4.5/2558=5, 323/1.8=3, 6.8/1568=2, 3.0/1781=2...(9) H PHE 60 - HB3 TYR 301 lone 6 82 - 8 - 4.5/2558=2 H PHE 60 - HB3 TYR 101 lone 6 82 - 8 - 4.5/2558=2 H ASP 74 - HB2 ASN 238 lone 6 93 - 6 - 1788/1.8=1 H ASP 74 - HB2 ASN 38 lone 6 93 - 6 - 1788/1.8=1 H ASN 38 - HB3 TYR 301 lone 5 91 - 6 - 343=1, 3.0/365=1 H ASN 38 - HB3 TYR 101 lone 5 91 - 6 - 343=1, 3.0/365=1 H ASN 38 - HB3 ASN 65 lone 5 72 - 7 - 3.0/365=2, 343=2 H ASN 38 - HB3 ASN 265 lone 5 72 - 7 - 3.0/365=2, 343=2 H ASP 74 - HB3 ASN 65 lone 1 73 - 1 - H ASP 74 - HB3 ASN 265 lone 1 73 - 1 - H ASP 74 - HB3 TYR 101 lone 1 92 - 1 - H ASP 74 - HB3 TYR 301 lone 1 92 - 1 - Peak 1788 from c13no.peaks (8.50, 2.77, 39.28 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.94: * H ASN 38 + HB3 ASN 38 OK 86 92 - 93 - 4.1=88, 343/1.8=18, 336/4.4=12, 2348/6.6=6...(12) H ASN 38 + HB3 ASN 238 OK 59 92 - 65 - 338=17, 343/1.8=12, 3.0/1782=10, 341/3.0=9...(16) H PHE 60 - HB3 ASN 238 OK 13 82 - 15 - 1787/1.8=2, 3.0/1782=2, 4.6/464=2, 322/3.0=1...(6) H PHE 60 - HB3 ASN 38 OK 12 82 - 15 - 1787/1.8=2, 3.0/1782=2, 4.6/464=2, 322/3.0=1...(6) H ASP 74 - HB3 ASN 238 lone 6 93 - 6 - H ASP 74 - HB3 ASN 38 lone 5 93 - 6 - Peak 1789 from c13no.peaks (8.22, 2.89, 39.28 ppm; 3.97 A): 2 out of 24 assignments used, quality = 0.94: * H TYR 101 + HB3 TYR 101 OK 92 92 - 100 - 3.8=100 H GLU 40 + HB2 ASN 38 OK 32 74 - 44 - 6.8=20, 276/4.4=11, 2315/6.1=8, 1562/5.8=7...(7) H TYR 101 - HB3 TYR 301 OK 23 92 - 26 - 2376/1.8=7, 80=6, 4.6/1517=4, 3.0/1138=3...(6) H TYR 101 - HB3 ASN 65 OK 19 66 - 28 - 917/3.0=15, 424/3.9=7, 80=4, 3.0/1138=1 H TYR 101 - HB3 ASN 265 OK 19 66 - 28 - 917/3.0=14, 424/4.0=7, 80=4, 3.0/1138=1 H GLU 40 - HB2 ASN 238 OK 17 74 - 23 - 276/4.5=6, 4.6/2496=4, 1562/5.9=3, 2315/6.3=2...(9) H TYR 101 - HB2 ASN 38 OK 15 91 - 17 - 87/3.0=6, 80=4, 38/4.4=2, 3.0/1138=1 H TYR 101 - HB2 ASN 238 OK 15 91 - 17 - 87/3.0=6, 80=4, 38/4.5=2, 3.0/1138=1 H GLU 40 - HB3 ASN 65 lone 4 51 - 9 - 424/3.9=3, 272/6.8=1, ~1044=1, ~1573=1 H GLU 40 - HB3 ASN 265 lone 3 51 - 6 - 424/4.0=3 H GLU 85 - HB2 ASN 38 lone 3 92 - 3 - H GLU 85 - HB2 ASN 238 lone 3 92 - 3 - H GLU 40 - HB3 TYR 101 lone 3 74 - 3 - H GLU 40 - HB3 TYR 301 lone 2 74 - 3 - H GLU 93 - HB2 ASN 38 lone 1 92 - 2 - H GLU 93 - HB2 ASN 238 lone 1 92 - 1 - H GLU 85 - HB3 TYR 101 lone 1 93 - 1 - H GLU 85 - HB3 TYR 301 lone 1 93 - 1 - H GLU 93 - HB3 ASN 265 lone 1 67 - 1 - H GLU 85 - HB3 ASN 65 lone 1 67 - 1 - H GLU 85 - HB3 ASN 265 lone 1 67 - 1 - H GLU 93 - HB3 ASN 65 lone 1 67 - 1 - H GLU 93 - HB3 TYR 101 lone 1 92 - 1 - H GLU 93 - HB3 TYR 301 lone 1 92 - 1 - Peak 1791 from c13no.peaks (7.40, 2.89, 39.28 ppm; 4.66 A): 6 out of 6 assignments used, quality = 0.80: * H ASP 62 + HB3 ASN 65 OK 38 66 - 57 - 1792/1.8=21, 422/3.9=14, 1523=10, 4.4/1568=7...(14) H ASP 62 + HB3 ASN 265 OK 37 66 - 57 - 1792/1.8=21, 422/4.0=14, 1523=10, 4.4/1568=7...(14) H ASP 62 + HB2 ASN 238 OK 20 84 - 23 - 1334/3.5=5, 1523=4, 4.6/2259=2, 4.4/1568=2...(8) H ASP 62 + HB2 ASN 38 OK 19 84 - 23 - 1334/3.5=5, 1523=4, 4.6/2259=2, 4.4/1568=2...(8) H ASP 62 + HB3 TYR 301 OK 10 82 - 13 - 1523=2, 6.8/2558=2, 879/1.8=1, 4.4/1568=1 H ASP 62 + HB3 TYR 101 OK 10 82 - 12 - 1523=2, 6.8/2558=2, 879/1.8=1, 4.4/1568=1 Peak 1792 from c13no.peaks (7.40, 2.74, 39.28 ppm; 4.49 A): 2 out of 2 assignments used, quality = 0.47: * H ASP 62 + HB2 ASN 65 OK 27 63 - 43 - 422/3.9=13, 1791/1.8=10, 880=10, 6.8/2559=5...(10) H ASP 62 + HB2 ASN 265 OK 27 63 - 43 - 422/4.0=13, 1791/1.8=10, 880=10, 6.8/2559=4...(10) Peak 1799 from c13no.peaks (8.68, 2.89, 39.28 ppm; 4.63 A): 6 out of 18 assignments used, quality = 0.92: * HD21 ASN 65 + HB3 ASN 65 OK 71 71 - 100 - 3.5=100 HD21 ASN 65 + HB3 ASN 265 OK 49 71 - 69 - 1047/1.8=14, 1046=12, 1012/4.0=12, ~1056=10...(18) HD21 ASN 65 + HB2 ASN 38 OK 20 89 - 22 - 1046=4, 1800/1.8=3, 1044/6.1=3, 1.7/1055=3...(8) HD21 ASN 65 + HB2 ASN 238 OK 18 89 - 20 - 1046=4, 1800/1.8=3, 1044/6.3=2, 1.7/1055=2...(8) HD21 ASN 65 + HB3 TYR 101 OK 11 88 - 13 - 4.4/1137=3, 1046=3, 1.7/1055=2, 5.4/412=1 HD21 ASN 65 + HB3 TYR 301 OK 11 88 - 12 - 4.4/1137=3, 1046=2, 1.7/1055=2, 5.4/412=1 H ARG 52 - HB3 ASN 65 lone 7 74 - 10 - 1904/7.9=3, 1012/3.9=2, 1800/1.8=1 H ARG 52 - HB3 ASN 265 lone 7 74 - 10 - 1904/8.1=3, 1012/4.0=2, 1800/1.8=1 H ARG 52 - HB2 ASN 238 lone 7 92 - 7 - 746/3.0=3, 1800/1.8=2 H ARG 52 - HB2 ASN 38 lone 7 92 - 7 - 746/3.0=2, 1800/1.8=2 H CYS 53 - HB3 ASN 65 poor 5 38 - 12 - 764/6.6=4, 1012/3.9=1, 761/7.9=1, 763/2558=1 H CYS 53 - HB3 ASN 265 poor 4 38 - 11 - 764/7.2=3, 1012/4.0=1, 761/8.1=1, 763/2558=1 H CYS 53 - HB2 ASN 238 lone 2 51 - 4 - H CYS 53 - HB2 ASN 38 lone 2 51 - 4 - H ARG 52 - HB3 TYR 301 lone 2 91 - 2 - H ARG 52 - HB3 TYR 101 lone 2 91 - 2 - H CYS 53 - HB3 TYR 101 lone 1 49 - 2 - H CYS 53 - HB3 TYR 301 lone 1 49 - 2 - Peak 1800 from c13no.peaks (8.68, 2.76, 39.28 ppm; 4.53 A): 3 out of 12 assignments used, quality = 0.67: * HD21 ASN 65 + HB2 ASN 65 OK 47 47 - 100 - 3.5=100 HD21 ASN 65 + HB2 ASN 265 OK 30 47 - 64 - 1012/4.0=12, 1046/1.8=11, 1043/3.5=9, 1.7/1056=7...(18) HD21 ASN 65 + HB3 ASN 38 OK 10 69 - 15 - 1046/1.8=4, 1044/6.1=3, ~1055=2, 4.4/273=1 HD21 ASN 65 - HB3 ASN 238 poor 9 69 - 13 - 1046/1.8=3, 1044/6.3=2, ~1055=2, 4.4/273=1 H ARG 52 - HB3 ASN 238 lone 6 72 - 8 - 746/3.0=2, 1799/1.8=1 H ARG 52 - HB3 ASN 38 lone 6 72 - 8 - 746/3.0=2, 1799/1.8=1 H ARG 52 - HB2 ASN 65 lone 5 50 - 9 - 1904/7.9=3, 1012/3.9=2, 1799/1.8=1 H ARG 52 - HB2 ASN 265 lone 4 50 - 9 - 1904/8.1=2, 1012/4.0=2, 1799/1.8=1 H CYS 53 - HB2 ASN 65 poor 3 24 - 11 - 764/6.6=4, 1012/3.9=1, 763/2559=1, 761/7.9=1 H CYS 53 - HB2 ASN 265 poor 2 24 - 10 - 764/7.2=3, 1012/4.0=1, 763/2559=1, 761/8.1=1 H CYS 53 - HB3 ASN 238 lone 2 36 - 5 - H CYS 53 - HB3 ASN 38 lone 2 36 - 5 - Peak 1801 from c13no.peaks (7.26, 2.75, 39.28 ppm; 4.48 A): 4 out of 12 assignments used, quality = 0.75: * H LEU 66 + HB2 ASN 65 OK 51 51 - 100 - 4.4=100 H LEU 66 + HB2 ASN 265 OK 32 51 - 63 - 718=12, 717/1.8=11, 419/4.0=11, 4.6/416=9...(17) H ARG 58 + HB2 ASN 265 OK 13 65 - 20 - 664/6.5=7, 419/4.0=3, 1652/6.1=2, 1649/7.2=2...(7) H ARG 58 + HB2 ASN 65 OK 12 65 - 19 - 664/6.5=6, 419/3.9=3, 1649/6.6=2, 1652/6.1=2 H LEU 66 - HB3 ASN 38 poor 6 42 - 15 - 1802/1.8=7, 723/6.1=2, 3.6/555=2, 5.8/1800=1 H LEU 66 - HB3 ASN 238 poor 6 42 - 14 - 1802/1.8=7, 723/6.3=2, 3.6/555=2, 5.8/1800=1 H ARG 58 - HB3 ASN 38 lone 3 53 - 6 - 1802/1.8=2, 661=1 H ARG 58 - HB3 ASN 238 lone 3 53 - 6 - 1802/1.8=2, 661=1 H LEU 50 - HB2 ASN 65 lone 3 32 - 10 - ~1054=1, ~1045=1, 2648/7.9=1 H LEU 50 - HB2 ASN 265 lone 2 32 - 7 - 2648/8.1=1 H LEU 50 - HB3 ASN 238 lone 0 26 - 2 - H LEU 50 - HB3 ASN 38 lone 0 26 - 2 - Peak 1802 from c13no.peaks (7.24, 2.92, 39.28 ppm; 4.31 A): 0 out of 8 assignments used, low quality = 0.00: H LEU 66 - HB2 ASN 38 poor 8 51 - 15 - 717=4, 723/6.1=2, 4.6/412=2, 1801/1.8=1...(7) H LEU 66 - HB2 ASN 238 poor 7 51 - 14 - 717=3, 723/6.3=2, 4.6/412=2, 1801/1.8=1...(6) H LEU 66 - HB3 TYR 101 poor 6 58 - 11 - 717=3, 4.6/412=2, 3.6/1542=1, 4.6/569=1 H LEU 66 - HB3 TYR 301 poor 6 58 - 10 - 717=3, 4.6/412=2, 3.6/1542=1, 4.6/569=1 H ARG 58 - HB3 TYR 301 lone 3 47 - 6 - 655/3.0=3 H ARG 58 - HB3 TYR 101 lone 3 47 - 5 - 655/3.0=3 H ARG 58 - HB2 ASN 38 lone 2 41 - 5 - 661/1.8=2 H ARG 58 - HB2 ASN 238 lone 2 41 - 5 - 661/1.8=2 Peak 1803 from c13no.peaks (6.83, 3.07, 38.95 ppm; 4.27 A): 0 out of 6 assignments used, low quality = 0.00: HE22 GLN 89 - HB3 TYR 87 lone 6 59 - 9 - 6.6/1812=6, 9.0/1810=3 HE22 GLN 89 - HB3 TYR 287 lone 3 59 - 5 - 6.6/1812=3, 9.0/1810=1 HE22 GLN 81 - HB3 TYR 287 lone 0 39 - 1 - HE22 GLN 81 - HB3 TYR 87 lone 0 39 - 1 - HE ARG 94 - HB3 TYR 287 lone 0 39 - 1 - HE ARG 94 - HB3 TYR 87 lone 0 39 - 1 - Peak 1804 from c13no.peaks (6.97, 3.07, 38.95 ppm; 4.51 A): 0 out of 4 assignments used, low quality = 0.00: HD2 HIS 51 - HB3 TYR 287 lone 3 38 - 8 - 5.5/441=3, 6.4/745=3 HD2 HIS 51 - HB3 TYR 87 lone 3 38 - 8 - 6.4/745=3, 5.5/441=3 HD22 ASN 38 - HB3 TYR 87 lone 1 62 - 1 - HD22 ASN 38 - HB3 TYR 287 lone 1 62 - 1 - Peak 1805 from c13no.peaks (7.12, 3.07, 38.95 ppm; 3.18 A): 2 out of 6 assignments used, quality = 0.70: * QD TYR 87 + HB3 TYR 87 OK 61 61 - 100 - 2.5=100 QD TYR 87 + HB3 TYR 287 OK 22 61 - 36 - 78=8, 76/3.0=5, 256/4.0=4, 4.5/2556=4...(13) HD22 ASN 65 - HB3 TYR 287 lone 1 41 - 3 - 5.8/1806=3 HD22 ASN 65 - HB3 TYR 87 lone 1 41 - 3 - 5.8/1806=3 HD2 HIS 75 - HB3 TYR 287 lone 1 60 - 1 - HD2 HIS 75 - HB3 TYR 87 lone 0 60 - 1 - Peak 1806 from c13no.peaks (7.24, 3.07, 38.95 ppm; 4.32 A): 0 out of 4 assignments used, low quality = 0.00: H LEU 66 - HB3 TYR 287 lone 1 63 - 2 - H LEU 66 - HB3 TYR 87 lone 1 63 - 2 - H ARG 58 - HB3 TYR 87 lone 0 46 - 1 - H ARG 58 - HB3 TYR 287 lone 0 46 - 1 - Peak 1810 from c13no.peaks (8.17, 3.07, 38.95 ppm; 3.30 A): 2 out of 10 assignments used, quality = 0.52: * H SER 88 + HB3 TYR 87 OK 42 63 - 66 - 4.3=45, 951/3.0=15, 75/2.5=10, 4.6/250=8...(8) H SER 88 + HB3 TYR 287 OK 18 63 - 28 - 956=7, 75/2.5=4, 3.6/1136=4, 4.6/1805=4...(6) H GLU 91 - HB3 TYR 87 poor 7 54 - 12 - 4.6/1812=5, 75/2.5=2, 3.8/1813=2, 4.5/1813=1 H GLU 91 - HB3 TYR 287 lone 4 54 - 8 - 4.6/1812=3, 3.8/1813=1, 75/2.5=1 H ALA 92 - HB3 TYR 87 lone 3 52 - 6 - 2.9/1814=2, 4.6/1813=1, 75/2.5=1 H ALA 92 - HB3 TYR 287 lone 3 52 - 5 - 2.9/1814=1 H GLU 40 - HB3 TYR 287 lone 1 33 - 2 - H GLU 40 - HB3 TYR 87 lone 1 33 - 2 - H GLY 97 - HB3 TYR 287 lone 1 59 - 1 - H GLY 97 - HB3 TYR 87 lone 1 59 - 1 - Peak 1812 from c13no.peaks (8.47, 3.07, 38.95 ppm; 4.86 A): 0 out of 8 assignments used, low quality = 0.17: H GLU 90 - HB3 TYR 87 OK 17 63 - 26 - 6.6/1803=9, 7.9/1810=6, 4.0/1813=3, 2340/8.8=3...(7) H GLU 90 - HB3 TYR 287 poor 9 63 - 15 - 6.6/1803=5, 7.9/956=3, 4.0/1813=2, 4.6/1810=2 H GLY 99 - HB3 TYR 287 lone 2 43 - 4 - H GLY 99 - HB3 TYR 87 lone 2 43 - 4 - H ASP 36 - HB3 TYR 287 lone 1 49 - 2 - H ASP 36 - HB3 TYR 87 lone 1 49 - 2 - H ASP 74 - HB3 TYR 87 lone 0 31 - 1 - H ASP 74 - HB3 TYR 287 lone 0 31 - 1 - Peak 1813 from c13no.peaks (2.05, 3.06, 38.92 ppm; 4.23 A): 0 out of 18 assignments used, low quality = 0.12: HB2 GLU 85 - HB3 TYR 87 OK 12 45 - 27 - 7.3/2556=6, 1543/3.0=4, 3.0/1136=4, ~1544=3...(9) HB2 GLU 85 - HB3 TYR 287 poor 9 45 - 21 - 3.0/1136=3, 7.3/2556=3, 1543/3.0=2, 331/4.5=2...(10) ! HB3 GLU 91 - HB3 TYR 87 poor 9 58 - 15 - 7.1/1812=5, 1534/3.0=3, 3.8/1810=3, 6.0/1814=2...(6) HB3 GLU 90 - HB3 TYR 87 poor 8 41 - 20 - 4.0/1812=11, 1534/3.0=3, 331/4.3=2, 4.5/1810=2 HB3 GLU 91 - HB3 TYR 287 poor 7 58 - 11 - 7.1/1812=3, 1534/3.0=2, 3.8/1810=2, 6.0/1814=1 HB3 GLU 90 - HB3 TYR 287 poor 5 41 - 13 - 4.0/1812=6, 1534/3.0=2, 4.5/1810=1, 331/4.5=1 HB3 PRO 43 - HB3 TYR 87 lone 5 51 - 10 - ~80=3, 237/4.5=2, ~77=2, 331/4.3=1 HB3 PRO 43 - HB3 TYR 287 lone 5 51 - 10 - ~80=3, 237/4.4=2, ~77=2, 331/4.5=1 HB3 GLU 93 - HB3 TYR 87 lone 4 68 - 6 - 5.9/1814=2, 1534/3.0=2 HG3 ARG 78 - HB3 TYR 287 lone 4 55 - 7 - ~81=2, ~271=1, 1.8/1814=1 HB3 GLU 93 - HB3 TYR 287 lone 4 68 - 5 - 1534/3.0=1, 5.9/1814=1 HG3 ARG 78 - HB3 TYR 87 lone 4 55 - 7 - ~81=2, ~271=1, 1.8/1814=1 HG3 PRO 43 - HB3 TYR 87 lone 3 43 - 8 - 237/4.5=2, ~80=2, 331/4.3=1 HG3 PRO 43 - HB3 TYR 287 lone 3 43 - 8 - 237/4.4=2, ~80=2, 331/4.5=1 HG2 PRO 37 - HB3 TYR 87 lone 2 49 - 3 - HG2 PRO 37 - HB3 TYR 287 lone 2 49 - 3 - HG3 PRO 46 - HB3 TYR 87 lone 1 74 - 2 - HG3 PRO 46 - HB3 TYR 287 lone 1 74 - 1 - Peak 1814 from c13no.peaks (1.46, 3.06, 38.92 ppm; 4.80 A): 4 out of 20 assignments used, quality = 0.45: HB3 ARG 52 + HB3 TYR 287 OK 16 56 - 29 - ~1916=9, 4.0/745=7, 271/2.5=6, 238/4.4=5...(6) HB3 ARG 52 + HB3 TYR 87 OK 16 56 - 28 - ~1916=9, 271/2.5=6, 4.0/745=6, 238/4.5=4...(6) * QB ALA 92 + HB3 TYR 87 OK 14 74 - 19 - 8.6/1812=4, 271/2.5=3, 5.7/1810=2, 238/4.5=2...(8) QB ALA 92 + HB3 TYR 287 OK 11 74 - 14 - 271/2.5=3, 8.6/1812=2, 238/4.4=2, 6.0/1813=1...(6) HB2 LEU 79 - HB3 TYR 287 lone 6 70 - 9 - 271/2.5=3, 238/4.4=2, ~2624=2 HB2 LEU 79 - HB3 TYR 87 lone 6 70 - 8 - 271/2.5=3, 238/4.5=2, ~2624=2 HG2 ARG 78 - HB3 TYR 287 lone 4 49 - 9 - 271/2.5=2, 1.8/1813=2, 238/4.4=2 HG2 ARG 78 - HB3 TYR 87 lone 4 49 - 8 - 271/2.5=2, 1.8/1813=2, 238/4.5=2 HG3 LYS 67 - HB3 TYR 287 lone 4 61 - 6 - 7.9/1806=4 HG3 LYS 67 - HB3 TYR 87 lone 4 61 - 6 - 7.9/1806=4 HG2 LYS 80 - HB3 TYR 287 lone 3 68 - 4 - 271/2.5=1 HG2 LYS 80 - HB3 TYR 87 lone 3 68 - 4 - 271/2.5=1 HG3 LYS 80 - HB3 TYR 287 lone 2 61 - 4 - HG3 LYS 80 - HB3 TYR 87 lone 2 61 - 4 - QB ALA 96 - HB3 TYR 287 lone 2 61 - 3 - QB ALA 96 - HB3 TYR 87 lone 2 61 - 3 - QB ALA 55 - HB3 TYR 87 lone 2 41 - 4 - 8.0/1806=2 QB ALA 55 - HB3 TYR 287 lone 2 41 - 4 - 8.0/1806=2 HD2 LYS 80 - HB3 TYR 287 lone 1 53 - 3 - HD2 LYS 80 - HB3 TYR 87 lone 1 53 - 3 - Peak 1815 from c13no.peaks (2.02, 2.89, 39.28 ppm; 4.76 A): 4 out of 48 assignments used, quality = 0.69: HG2 PRO 37 + HB2 ASN 38 OK 42 93 - 46 - 7.1=30, 5.0/343=12, 7.4/2496=4, 2047/8.3=3 HG2 PRO 37 + HB2 ASN 238 OK 24 93 - 26 - 5.0/343=8, 6.4/365=4, 7.1/554=3, 7.4/2496=2...(8) HG3 PRO 43 + HB2 ASN 238 OK 17 93 - 18 - 763/6.2=9, 760/6.3=6, 761/8.0=1, 761/8.0=1 HG3 PRO 43 + HB2 ASN 38 OK 16 93 - 17 - 763/6.2=9, 760/6.6=5, 761/7.9=1, 761/7.9=1 HB3 PRO 43 - HB2 ASN 38 lone 6 93 - 7 - 2447/6.2=3, 2441/6.1=1 HB3 PRO 43 - HB2 ASN 238 lone 6 93 - 6 - 2447/6.2=3, 2441/6.3=1 HG3 ARG 78 - HB3 TYR 101 lone 5 91 - 6 - 1734/6.3=2, 1734/6.3=1 HG3 ARG 78 - HB3 TYR 301 lone 5 91 - 5 - 1734/6.8=2, 1734/6.8=1 HB2 GLU 85 - HB2 ASN 38 lone 5 93 - 5 - 2337/4.4=1, 2505/4.1=1 HB2 GLU 85 - HB2 ASN 238 lone 5 93 - 5 - 2505/3.9=1, 2337/4.5=1 HG2 PRO 37 - HB3 TYR 101 lone 5 92 - 5 - HG2 PRO 37 - HB3 TYR 301 lone 4 92 - 5 - HB3 GLU 91 - HB3 ASN 265 lone 4 70 - 6 - 699/3.0=5 HG3 ARG 78 - HB2 ASN 38 lone 4 92 - 4 - 2050/6.1=1 HG3 ARG 78 - HB2 ASN 238 lone 4 92 - 4 - 2050/6.3=1 HB3 GLU 91 - HB3 ASN 65 lone 4 70 - 5 - 699/3.0=3 HG2 PRO 37 - HB3 ASN 65 lone 3 73 - 5 - 6.4/365=1 HB3 GLU 90 - HB2 ASN 38 lone 3 93 - 4 - 701/6.1=2 HG2 PRO 37 - HB3 ASN 265 lone 3 73 - 5 - 6.4/365=1 HB3 GLU 90 - HB2 ASN 238 lone 3 93 - 3 - 701/6.3=2 HG3 PRO 46 - HB2 ASN 38 lone 3 89 - 3 - 2.3/2546=1 HG3 PRO 43 - HB3 TYR 101 lone 3 92 - 3 - HG3 PRO 43 - HB3 TYR 301 lone 3 92 - 3 - HG3 PRO 46 - HB2 ASN 238 lone 3 89 - 3 - 2.3/2546=1 HB3 GLU 91 - HB2 ASN 38 lone 3 91 - 3 - HB3 GLU 91 - HB2 ASN 238 lone 3 91 - 3 - HG3 PRO 46 - HB3 TYR 301 lone 3 89 - 3 - HG3 PRO 46 - HB3 TYR 101 lone 3 89 - 3 - HB3 PRO 43 - HB3 TYR 101 lone 2 92 - 2 - HB3 PRO 43 - HB3 TYR 301 lone 2 92 - 2 - HB2 GLU 85 - HB3 TYR 301 lone 2 92 - 2 - HB2 GLU 85 - HB3 TYR 101 lone 2 92 - 2 - HB3 GLU 91 - HB3 TYR 101 lone 2 90 - 2 - HB3 GLU 90 - HB3 TYR 101 lone 2 92 - 2 - HB3 GLU 91 - HB3 TYR 301 lone 2 90 - 2 - HB3 GLU 90 - HB3 TYR 301 lone 2 92 - 2 - HB3 GLU 90 - HB3 ASN 265 lone 2 73 - 2 - HB3 GLU 90 - HB3 ASN 65 lone 2 73 - 2 - HB2 GLU 85 - HB3 ASN 265 lone 1 73 - 1 - HB2 GLU 85 - HB3 ASN 65 lone 1 73 - 1 - HG3 ARG 78 - HB3 ASN 265 lone 1 71 - 1 - HB3 PRO 43 - HB3 ASN 265 lone 1 72 - 1 - HG3 ARG 78 - HB3 ASN 65 lone 1 71 - 1 - HB3 PRO 43 - HB3 ASN 65 lone 1 72 - 1 - HG3 PRO 46 - HB3 ASN 65 lone 1 69 - 1 - HG3 PRO 46 - HB3 ASN 265 lone 1 69 - 1 - HG3 PRO 43 - HB3 ASN 265 lone 1 73 - 1 - HG3 PRO 43 - HB3 ASN 65 lone 1 73 - 1 - Peak 1817 from c13no.peaks (4.30, 1.82, 38.63 ppm; 4.49 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1818 from c13no.peaks (7.97, 1.82, 38.63 ppm; 3.29 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1822 from c13no.peaks (8.34, 2.71, 41.21 ppm; 3.63 A): 0 out of 6 assignments used, low quality = 0.11: H TYR 59 - HB2 ASP 244 OK 11 57 - 19 - 2442/6.3=4, 2293/1.8=4, 823/5.9=3, 811/6.1=2...(6) H TYR 59 - HB2 ASP 44 poor 10 57 - 18 - 2293/1.8=3, 823/5.7=3, 2442/6.6=3, 811/6.5=1...(6) H SER 63 - HB2 ASP 244 lone 2 53 - 3 - 4.6/880=1 H SER 63 - HB2 ASP 44 lone 1 53 - 3 - 4.6/880=1 HE1 HIS 69 - HB2 ASP 244 lone 1 57 - 2 - HE1 HIS 69 - HB2 ASP 44 lone 1 57 - 2 - Reference assignment not found: H ASP 44 - HB2 ASP 44 Peak 1824 from c13no.peaks (8.22, 2.74, 41.30 ppm; 3.47 A): 0 out of 10 assignments used, low quality = 0.29: H GLU 85 - HB2 ASP 244 OK 16 91 - 18 - 3.0/335=11, 908/6.9=2, 902/3.0=2 H GLU 85 - HB2 ASP 44 OK 15 91 - 17 - 3.0/335=11, 902/3.0=2, 908/7.9=1 H GLU 93 - HB2 ASP 244 lone 3 90 - 4 - 4.6/2594=3 H GLU 93 - HB2 ASP 44 lone 3 90 - 3 - 4.6/2594=2 H TYR 101 - HB2 ASP 244 lone 1 92 - 1 - H TYR 101 - HB2 ASP 44 lone 1 92 - 1 - H GLU 40 - HB2 ASP 244 lone 1 79 - 1 - H ALA 92 - HB2 ASP 244 lone 1 53 - 1 - H GLU 40 - HB2 ASP 44 lone 1 79 - 1 - H ALA 92 - HB2 ASP 44 lone 1 53 - 1 - Peak 1825 from c13no.peaks (8.22, 2.69, 41.27 ppm; 3.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1826 from c13no.peaks (8.38, 2.65, 30.78 ppm; 4.71 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HE1 HIS 69 - HB2 CYS 56 Peak 1827 from c13no.peaks (8.50, 2.74, 41.30 ppm; 4.03 A): 4 out of 6 assignments used, quality = 0.46: H ASP 74 + HB2 ASP 244 OK 16 92 - 17 - 4.5/524=8, 323=4, 4.0/1060=2, 522/524=1 H ASP 74 + HB2 ASP 44 OK 16 92 - 17 - 4.5/524=8, 323=4, 4.0/1060=2, 522/524=1 H PHE 60 + HB2 ASP 244 OK 13 85 - 16 - 323=4, 4.5/108=2, 3.9/1699=2, 304/1.8=2 H PHE 60 + HB2 ASP 44 OK 13 85 - 15 - 323=4, 4.5/108=2, 3.9/1699=2, 304/1.8=2 H ASN 38 - HB2 ASP 244 lone 2 92 - 2 - H ASN 38 - HB2 ASP 44 lone 2 92 - 2 - Peak 1828 from c13no.peaks (8.51, 2.68, 41.27 ppm; 3.98 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1829 from c13no.peaks (7.53, 2.92, 40.57 ppm; 4.39 A): 4 out of 8 assignments used, quality = 0.91: * H HIS 75 + HB3 ASP 74 OK 79 80 - 98 - 4.4=98, 522/4.0=13, 1280/7.5=5, 517/6.9=4...(7) H HIS 75 + HB3 ASP 274 OK 40 80 - 50 - 1830/1.8=10, 3.6/542=9, 522/4.0=8, 4.4/1061=8...(12) H ARG 78 + HB3 ASP 274 OK 15 85 - 18 - 1830/1.8=4, 309/4.0=3, 2416/6.1=2, 2026/6.9=2...(7) H ARG 78 + HB3 ASP 74 OK 15 85 - 17 - 1830/1.8=4, 309/4.0=3, 2416/6.0=2, 775/6.1=2...(7) H LEU 45 - HB3 ASP 274 lone 5 56 - 8 - 4.8/2546=2, 4.6/1060=2 H LEU 45 - HB3 ASP 74 lone 4 56 - 8 - 4.8/2546=2, 4.6/1060=2 HE21 GLN 81 - HB3 ASP 274 lone 2 82 - 2 - HE21 GLN 81 - HB3 ASP 74 lone 1 82 - 2 - Peak 1830 from c13no.peaks (7.53, 2.74, 40.57 ppm; 4.51 A): 4 out of 8 assignments used, quality = 0.88: * H HIS 75 + HB2 ASP 74 OK 74 74 - 100 - 4.4=100 H HIS 75 + HB2 ASP 274 OK 38 74 - 52 - 1829/1.8=10, 3.6/543=10, 522/4.0=8, 4.4/1061=8...(12) H ARG 78 + HB2 ASP 274 OK 15 79 - 19 - 1829/1.8=4, 309/4.0=3, 2416/6.1=2, 2026/6.9=2...(7) H ARG 78 + HB2 ASP 74 OK 14 79 - 18 - 1829/1.8=4, 309/4.0=3, 2416/6.0=2, 775/6.1=2...(7) H LEU 45 - HB2 ASP 274 lone 2 51 - 4 - 1829/1.8=1 H LEU 45 - HB2 ASP 74 lone 2 51 - 4 - 1829/1.8=1 HE21 GLN 81 - HB2 ASP 274 lone 1 76 - 2 - HE21 GLN 81 - HB2 ASP 74 lone 1 76 - 2 - Peak 1831 from c13no.peaks (8.50, 2.74, 40.57 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.79: * H ASP 74 + HB2 ASP 74 OK 67 79 - 85 - 4.0=80, 314/1.8=12, 522/4.4=9, 4.2/1834=3...(7) H ASP 74 + HB2 ASP 274 OK 36 79 - 46 - 1832/1.8=9, 3.0/543=8, 323=7, 4.0/1061=6...(12) H PHE 60 - HB2 ASP 274 lone 6 72 - 9 - 1832/1.8=2, 327/3.0=1, 522/4.6=1, 323=1 H PHE 60 - HB2 ASP 74 lone 6 72 - 8 - 1832/1.8=2, 522/4.4=1, 327/3.0=1, 323=1 H ASN 38 - HB2 ASP 274 lone 5 79 - 7 - 1832/1.8=1 H ASN 38 - HB2 ASP 74 lone 5 79 - 6 - 1832/1.8=1 Peak 1832 from c13no.peaks (8.51, 2.92, 40.57 ppm; 4.05 A): 4 out of 6 assignments used, quality = 0.93: * H ASP 74 + HB3 ASP 74 OK 84 84 - 100 - 4.0=100 H ASP 74 + HB3 ASP 274 OK 44 84 - 53 - 1831/1.8=12, 3.0/542=9, 314=9, 4.0/1061=7...(12) H PHE 60 + HB3 ASP 274 OK 11 82 - 13 - 1831/1.8=2, 314=2, 522/4.6=1, 327/3.0=1 H PHE 60 + HB3 ASP 74 OK 10 82 - 12 - 1831/1.8=2, 314=2, 522/4.4=1, 327/3.0=1 H ASN 38 - HB3 ASP 274 lone 7 85 - 8 - 1831/1.8=2 H ASN 38 - HB3 ASP 74 lone 7 85 - 7 - 1831/1.8=2 Peak 1833 from c13no.peaks (1.91, 2.91, 40.66 ppm; 4.45 A): 6 out of 24 assignments used, quality = 0.84: HB3 LYS 73 + HB3 ASP 74 OK 44 89 - 49 - 7.0=25, 2308/4.0=11, 1834/1.8=8, 1440/6.1=7...(6) HB3 HIS 75 + HB3 ASP 74 OK 32 71 - 45 - 6.9=27, 4.0/1829=12, 1834/1.8=5, 6.9/314=4 HB3 LYS 73 + HB3 ASP 274 OK 28 89 - 31 - 4.2/1832=7, 2308/4.0=5, 1834/1.8=5, 6.2/542=4...(10) HB3 HIS 75 + HB3 ASP 274 OK 20 71 - 29 - 4.0/1829=6, 6.1/542=5, 1834/1.8=3, 6.9/1061=3...(10) HB3 LYS 76 + HB3 ASP 274 OK 16 86 - 18 - 1834/1.8=3, 7.1/1829=3, 2308/4.0=3, 8.6/542=2...(7) HB3 LYS 76 + HB3 ASP 74 OK 14 86 - 16 - 7.1/1829=5, 2308/4.0=3, 1834/1.8=2, 607/7.5=1 HB3 LYS 77 - HB3 ASP 274 lone 8 90 - 9 - 4.2/1829=2, 1834/1.8=1, 302/4.0=1 ! HB3 LYS 77 - HB3 ASP 74 lone 8 90 - 9 - 4.2/1829=2, 1834/1.8=1, 302/4.0=1, 1440/6.1=1 HB2 ARG 78 - HB3 ASP 274 lone 6 74 - 8 - 3.9/1829=2, 2193/4.6=1, 1834/1.8=1 HB2 ARG 78 - HB3 ASP 74 lone 6 74 - 8 - 3.9/1829=2, 2193/4.4=1, 1834/1.8=1 HG3 PRO 37 - HB3 ASP 74 lone 4 87 - 5 - HG3 PRO 37 - HB3 ASP 274 lone 4 87 - 5 - HB2 LYS 80 - HB3 ASP 274 lone 3 87 - 4 - HB3 LYS 80 - HB3 ASP 274 lone 3 87 - 4 - HB2 LYS 80 - HB3 ASP 74 lone 3 87 - 4 - HB3 LYS 80 - HB3 ASP 74 lone 3 87 - 4 - HB3 LYS 67 - HB3 ASP 274 lone 3 81 - 4 - HB3 LYS 67 - HB3 ASP 74 lone 3 81 - 4 - HB3 GLU 85 - HB3 ASP 274 lone 2 88 - 3 - HB3 GLU 85 - HB3 ASP 74 lone 2 88 - 3 - HB2 GLU 40 - HB3 ASP 274 lone 2 83 - 2 - HB2 GLU 40 - HB3 ASP 74 lone 2 83 - 2 - HB VAL 102 - HB3 ASP 274 lone 1 73 - 1 - HB VAL 102 - HB3 ASP 74 lone 1 73 - 1 - Peak 1834 from c13no.peaks (1.91, 2.74, 40.61 ppm; 4.55 A): 6 out of 24 assignments used, quality = 0.80: HB3 LYS 73 + HB2 ASP 74 OK 40 78 - 52 - 7.0=27, 4.2/1831=16, 1833/1.8=8, 1440/6.1=7...(6) HB3 HIS 75 + HB2 ASP 74 OK 27 60 - 45 - 6.9=29, 6.9/1831=7, 1833/1.8=6, 519/4.4=5 HB3 LYS 73 + HB2 ASP 274 OK 26 78 - 34 - 4.2/1831=9, 2308/4.0=5, 1833/1.8=5, 6.2/543=5...(10) HB3 HIS 75 + HB2 ASP 274 OK 18 60 - 31 - 4.0/1830=7, 6.1/543=5, 6.9/1831=4, 1833/1.8=4...(10) HB3 LYS 76 + HB2 ASP 274 OK 15 75 - 20 - 7.1/1830=3, 1833/1.8=3, 2308/4.0=3, 8.6/543=2...(8) HB3 LYS 76 + HB2 ASP 74 OK 11 75 - 14 - 2308/4.0=3, 1833/1.8=3, 519/4.4=2, 607/7.5=2 HB3 LYS 77 - HB2 ASP 274 lone 8 78 - 10 - 4.2/1830=3, 1833/1.8=2, 302/4.0=1, 1440/6.6=1 ! HB3 LYS 77 - HB2 ASP 74 lone 8 78 - 10 - 4.2/1830=2, 1833/1.8=1, 302/4.0=1, 1440/6.1=1 HB2 ARG 78 - HB2 ASP 274 lone 6 63 - 9 - 3.9/1830=3, 2193/4.6=2, 1833/1.8=1 HB2 ARG 78 - HB2 ASP 74 lone 5 63 - 9 - 3.9/1830=3, 2193/4.4=2, 1833/1.8=1 HG3 PRO 37 - HB2 ASP 274 lone 4 76 - 5 - 5.0/1831=1 HG3 PRO 37 - HB2 ASP 74 lone 4 76 - 5 - 5.0/1831=1 HB2 LYS 80 - HB2 ASP 274 lone 3 76 - 4 - HB3 LYS 80 - HB2 ASP 274 lone 3 76 - 4 - HB2 LYS 80 - HB2 ASP 74 lone 3 76 - 4 - HB3 LYS 80 - HB2 ASP 74 lone 3 76 - 4 - HB3 GLU 85 - HB2 ASP 274 lone 2 77 - 3 - HB3 GLU 85 - HB2 ASP 74 lone 2 77 - 3 - HB3 LYS 67 - HB2 ASP 274 lone 2 69 - 3 - HB3 LYS 67 - HB2 ASP 74 lone 2 69 - 3 - HB2 GLU 40 - HB2 ASP 274 lone 1 72 - 2 - HB2 GLU 40 - HB2 ASP 74 lone 1 72 - 2 - HB VAL 102 - HB2 ASP 274 lone 1 62 - 1 - HB VAL 102 - HB2 ASP 74 lone 1 62 - 1 - Peak 1836 from c13no.peaks (2.37, 3.07, 40.32 ppm; 5.06 A): 4 out of 10 assignments used, quality = 0.79: HB3 ASP 42 + HB3 PHE 41 OK 47 65 - 72 - 6.6=46, 499/4.3=20, 7.2/930=9, ~1712=7...(10) HB3 ASP 42 + HB3 PHE 241 OK 34 65 - 53 - 499/4.7=12, 4.0/500=11, 6.7/1615=7, 1709/6.0=5...(14) HB2 PRO 43 + HB3 PHE 41 OK 23 50 - 46 - 2.3/1612=12, 5.1/1613=9, 7.1/500=9, ~120=8...(10) HB2 PRO 43 + HB3 PHE 241 OK 22 50 - 44 - 2.3/1612=10, 5.1/1613=8, ~119=7, ~120=6...(13) HG2 GLN 89 - HB3 PHE 241 lone 1 42 - 3 - HG3 GLN 89 - HB3 PHE 241 lone 1 42 - 3 - HG3 GLN 89 - HB3 PHE 41 lone 1 42 - 3 - HG2 GLN 89 - HB3 PHE 41 lone 1 42 - 3 - HG2 GLN 81 - HB3 PHE 241 lone 1 40 - 2 - HG2 GLN 81 - HB3 PHE 41 lone 1 40 - 2 - Peak 1837 from c13no.peaks (8.13, 2.39, 42.14 ppm; 3.78 A): 2 out of 14 assignments used, quality = 0.89: * H ASP 42 + HB3 ASP 42 OK 78 85 - 92 - 4.0=86, 1713/1.8=19, 496/6.0=6, 1561/4.8=5...(11) H ASP 42 + HB3 ASP 242 OK 49 85 - 58 - 499=16, 1713/1.8=12, 3.0/1709=8, 4.0/1158=8...(18) H TYR 87 - HB3 ASP 242 lone 5 91 - 6 - 4.5/79=2, 6.5/236=1 H TYR 87 - HB3 ASP 42 lone 5 91 - 6 - 4.5/79=2, 6.5/236=1 H SER 100 - HB3 ASP 242 lone 3 91 - 3 - H SER 100 - HB3 ASP 42 lone 3 91 - 3 - H THR 68 - HB3 ASP 242 lone 2 93 - 3 - 4.0/1703=1 H THR 68 - HB3 ASP 42 lone 2 93 - 3 - 4.0/1703=1 H GLY 48 - HB3 ASP 242 lone 2 85 - 3 - H GLY 48 - HB3 ASP 42 lone 2 85 - 3 - H MET 98 - HB3 ASP 242 lone 1 92 - 1 - H MET 98 - HB3 ASP 42 lone 1 92 - 1 - H ALA 95 - HB3 ASP 242 lone 1 93 - 1 - H ALA 95 - HB3 ASP 42 lone 1 93 - 1 - Peak 1838 from c13no.peaks (8.23, 2.38, 36.49 ppm; 4.22 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1839 from c13no.peaks (8.56, 2.27, 36.40 ppm; 4.62 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1841 from c13no.peaks (8.21, 2.30, 36.41 ppm; 3.35 A): 9 out of 24 assignments used, quality = 0.93: * H GLU 93 + HG2 GLU 93 OK 53 88 - 60 - 5.0=31, 295/3.0=14, 3.0/234=13, 300/5.2=9...(9) H GLU 85 + HG3 GLU 85 OK 43 86 - 50 - 4.9=32, 2192/3.0=10, 900/3.0=10, 899/7.0=3...(7) H GLU 85 + HG3 GLU 285 OK 32 86 - 37 - 903=7, 3.0/347=5, 900/3.0=5, 2192/3.0=5...(15) H ALA 92 + HG2 GLU 93 OK 20 64 - 31 - 8.2=7, 4.6/941=6, 2.9/573=5, 49/6.4=4...(9) H GLU 91 + HG2 GLU 93 OK 17 60 - 28 - 941=12, 4.6/204=4, 940/3.8=3, 3.6/572=3...(8) H GLU 93 + HG2 GLU 293 OK 14 88 - 16 - 300/5.1=3, 295/3.0=3, 3.0/234=3, 294/4.2=2...(7) H GLU 40 + HG2 GLU 293 OK 12 87 - 14 - 3.0/276=6, 4.0/571=3, 3.6/568=1, ~277=1 H GLU 40 + HG2 GLU 93 OK 11 87 - 13 - 3.0/276=6, 4.0/571=3, 3.6/568=1, ~277=1 H GLU 91 + HG2 GLU 293 OK 11 60 - 18 - 941=8, 4.6/204=3, 3.6/572=2, 3.0/1536=2 H GLU 91 - HG3 GLU 285 poor 8 56 - 14 - 941=4, 4.6/204=3, 939/3.0=2, 943/6.9=1 H GLU 91 - HG3 GLU 85 poor 8 56 - 14 - 941=4, 4.6/204=3, 939/3.0=2, 3.0/1536=1 H ALA 92 - HG2 GLU 293 poor 7 64 - 11 - 4.6/941=4, 2.9/573=2, 3.6/1536=1 H GLU 85 - HG2 GLU 293 lone 7 89 - 7 - ~1534=1, 3.0/347=1, 903=1, ~335=1 H GLU 85 - HG2 GLU 93 lone 7 89 - 7 - ~1534=1, 3.0/347=1, 903=1 H GLU 40 - HG3 GLU 85 lone 6 83 - 7 - 3.0/276=2, 4.0/571=1 H GLU 40 - HG3 GLU 285 lone 6 83 - 7 - 3.0/276=2, 4.0/571=1 H ALA 92 - HG3 GLU 285 lone 4 61 - 6 - 4.6/941=2, 51/3.0=1 H ALA 92 - HG3 GLU 85 lone 4 61 - 6 - 4.6/941=2, 51/3.0=1 H GLU 93 - HG3 GLU 285 lone 3 85 - 4 - H GLU 93 - HG3 GLU 85 lone 3 85 - 4 - H TYR 101 - HG2 GLU 93 lone 2 94 - 2 - H TYR 101 - HG2 GLU 293 lone 2 94 - 2 - H TYR 101 - HG3 GLU 285 lone 2 91 - 2 - H TYR 101 - HG3 GLU 85 lone 2 91 - 2 - Peak 1842 from c13no.peaks (8.21, 2.18, 36.40 ppm; 4.18 A): 2 out of 12 assignments used, quality = 0.87: * H GLU 40 + HG3 GLU 40 OK 79 94 - 84 - 4.8=65, 2350/3.0=16, 277/3.0=15, 271/3.9=14...(10) H GLU 40 + HG3 GLU 240 OK 41 94 - 44 - 1529=10, 3.0/289=8, 2350/3.0=7, 277/3.0=6...(14) H TYR 101 - HG3 GLU 240 lone 5 99 - 5 - 2350/3.0=1 H TYR 101 - HG3 GLU 40 lone 5 99 - 5 - 2350/3.0=1 H GLU 85 - HG3 GLU 240 lone 3 96 - 4 - H GLU 85 - HG3 GLU 40 lone 3 96 - 4 - H GLU 93 - HG3 GLU 240 lone 2 95 - 2 - H GLU 93 - HG3 GLU 40 lone 2 95 - 2 - H GLU 91 - HG3 GLU 240 lone 1 66 - 2 - H GLU 91 - HG3 GLU 40 lone 1 66 - 2 - H ALA 92 - HG3 GLU 240 lone 1 71 - 1 - H ALA 92 - HG3 GLU 40 lone 1 71 - 1 - Peak 1843 from c13no.peaks (8.63, 2.45, 34.10 ppm; 4.47 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1844 from c13no.peaks (8.53, 2.40, 34.00 ppm; 4.18 A): 2 out of 24 assignments used, quality = 0.96: * H GLN 89 + HG3 GLN 89 OK 79 95 - 83 - 5.0=59, 61/3.0=27, 65/1.8=12, 2.9/263=11...(10) H GLN 89 + HG2 GLN 89 OK 79 95 - 83 - 5.0=59, 61/3.0=27, 65/1.8=12, 2.9/263=11...(10) H GLN 89 - HG3 GLN 289 OK 30 95 - 31 - 65=6, 1858/3.0=6, 65/1.8=5, 63/4.0=3...(12) H GLN 89 - HG2 GLN 289 OK 30 95 - 31 - 65=6, 1858/3.0=6, 65/1.8=5, 63/4.0=3...(12) H GLN 89 - HG2 GLN 281 lone 7 95 - 7 - ~264=2, 65=1, 2.9/263=1 H GLN 89 - HG2 GLN 81 lone 6 95 - 6 - ~264=2, 65=1 H PHE 60 - HG2 GLN 281 lone 2 96 - 2 - H PHE 60 - HG2 GLN 81 lone 2 96 - 2 - H PHE 60 - HG2 GLN 289 lone 2 96 - 2 - H PHE 60 - HG3 GLN 289 lone 2 96 - 2 - H PHE 60 - HG2 GLN 89 lone 1 96 - 2 - H PHE 60 - HG3 GLN 89 lone 1 96 - 2 - H ASN 38 - HG2 GLN 281 lone 1 80 - 1 - H ASN 38 - HG2 GLN 81 lone 1 80 - 1 - H ASP 74 - HG2 GLN 81 lone 1 71 - 1 - H ASP 74 - HG2 GLN 281 lone 1 71 - 1 - H ASN 38 - HG2 GLN 289 lone 1 80 - 1 - H ASN 38 - HG3 GLN 289 lone 1 80 - 1 - H ASN 38 - HG2 GLN 89 lone 1 80 - 1 - H ASN 38 - HG3 GLN 89 lone 1 80 - 1 - H ASP 74 - HG2 GLN 289 lone 1 70 - 1 - H ASP 74 - HG3 GLN 289 lone 1 70 - 1 - H ASP 74 - HG2 GLN 89 lone 1 70 - 1 - H ASP 74 - HG3 GLN 89 lone 1 70 - 1 - Peak 1845 from c13no.peaks (8.45, 2.44, 33.76 ppm; 3.95 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1846 from c13no.peaks (8.40, 2.11, 33.48 ppm; 4.65 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1847 from c13no.peaks (8.24, 2.15, 33.04 ppm; 4.15 A): 2 out of 12 assignments used, quality = 0.55: * H GLU 85 + HB VAL 84 OK 43 44 - 96 - 4.3=92, 899/3.0=23, 906/2.1=21, 901/3.9=15...(8) H GLU 85 + HB VAL 284 OK 22 44 - 51 - 907=15, 906/2.1=11, 901/4.0=10, 899/3.0=8...(11) H GLU 93 - HB VAL 284 poor 5 46 - 10 - 2492/2.1=3, ~112=3, ~93=2, 559/4.0=1 H GLU 93 - HB VAL 84 lone 4 46 - 10 - 2492/2.1=3, ~112=2, ~93=2, 559/3.9=1 H GLU 85 - HB3 MET 298 lone 4 75 - 5 - 907=2 H GLU 85 - HB3 MET 98 lone 4 75 - 5 - 907=2 H TYR 101 - HB3 MET 98 lone 1 56 - 3 - 83/6.2=1 H TYR 101 - HB VAL 284 lone 1 31 - 4 - 919/2.1=3 H TYR 101 - HB VAL 84 lone 1 31 - 4 - 919/2.1=3 H GLU 93 - HB3 MET 98 lone 1 77 - 1 - H GLU 93 - HB3 MET 298 lone 1 77 - 1 - H TYR 101 - HB3 MET 298 lone 1 56 - 1 - Peak 1848 from c13no.peaks (8.15, 2.19, 33.10 ppm; 4.33 A): 4 out of 36 assignments used, quality = 0.74: * H MET 98 + HB3 MET 98 OK 50 50 - 100 - 3.9=100 H SER 100 + HB3 MET 98 OK 28 76 - 37 - 7.5=19, 377/4.7=12, 360/6.3=11 H GLY 97 + HB3 MET 98 OK 19 64 - 29 - 7.2=22, 377/4.7=7, 7.4/969=1 H ALA 95 + HB VAL 284 OK 11 73 - 15 - 969=7, 968/2.1=5, ~2491=1 H ALA 95 - HB VAL 84 poor 10 73 - 13 - 969=6, 968/2.1=5 H TYR 87 - HB VAL 84 poor 9 74 - 12 - 251/8.8=4, 252/6.2=3, 7.3/907=3 H SER 100 - HB3 MET 298 lone 5 76 - 6 - 360/5.9=2 H ALA 95 - HB3 MET 98 lone 4 75 - 6 - 969=4 H GLY 97 - HB3 MET 298 lone 4 64 - 6 - 4.6/269=1, 377/4.4=1 H TYR 87 - HB VAL 284 lone 4 74 - 5 - 252/6.2=2, 7.3/907=2 H MET 98 - HB3 MET 298 lone 4 50 - 7 - 269=2, 3.0/301=2, 268/3.0=1 H GLY 48 - HB VAL 84 lone 3 36 - 9 - 4.6/708=7 H GLY 48 - HB VAL 284 lone 3 36 - 9 - 4.6/708=7 H GLY 97 - HB VAL 284 lone 3 63 - 4 - 7.4/969=2 H GLY 97 - HB VAL 84 lone 2 63 - 4 - 7.4/969=2 H SER 88 - HB VAL 84 lone 2 44 - 4 - 951/6.2=1, 954/7.2=1, 331/7.6=1 H ALA 95 - HB3 MET 298 lone 2 75 - 2 - 969=1 H SER 88 - HB VAL 284 lone 2 44 - 4 - 951/6.2=1, 954/7.4=1, 331/7.3=1 H MET 98 - HB VAL 284 lone 2 48 - 3 - H MET 98 - HB VAL 84 lone 2 48 - 3 - H SER 100 - HB VAL 84 lone 1 74 - 2 - H SER 100 - HB VAL 284 lone 1 74 - 2 - H TYR 87 - HB3 MET 298 lone 1 76 - 1 - H TYR 87 - HB3 MET 98 lone 1 76 - 1 - H GLY 48 - HB3 MET 298 lone 1 38 - 3 - 4.6/708=2 H GLY 48 - HB3 MET 98 lone 1 38 - 3 - 4.6/708=2 H THR 68 - HB3 MET 98 lone 1 52 - 2 - H THR 68 - HB3 MET 298 lone 1 52 - 2 - H ASP 42 - HB VAL 284 lone 1 36 - 2 - H ASP 42 - HB VAL 84 lone 1 36 - 2 - H ASP 42 - HB3 MET 298 lone 1 38 - 2 - H ASP 42 - HB3 MET 98 lone 1 38 - 2 - H SER 88 - HB3 MET 298 lone 1 46 - 1 - H SER 88 - HB3 MET 98 lone 1 46 - 1 - H THR 68 - HB VAL 284 lone 1 50 - 1 - H THR 68 - HB VAL 84 lone 1 50 - 1 - Peak 1852 from c13no.peaks (8.63, 2.34, 32.14 ppm; 4.52 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1853 from c13no.peaks (8.16, 2.22, 32.02 ppm; 4.34 A): 6 out of 20 assignments used, quality = 0.95: * H TYR 87 + HB3 PRO 86 OK 82 82 - 100 - 3.9=100 H SER 88 + HB3 PRO 86 OK 40 77 - 52 - 6.5=29, 951/5.1=14, 956/6.5=7, 75/6.6=5...(8) H TYR 87 + HB3 PRO 286 OK 24 82 - 29 - 254=7, 255/2.3=7, 250/5.8=5, 251/2.3=4...(7) H TYR 87 + HB3 PRO 246 OK 15 64 - 23 - 257/2.3=10, 254=6, 251/2.3=5, 706/4.0=1 H TYR 87 + HB3 PRO 46 OK 14 64 - 22 - 257/2.3=10, 254=5, 251/2.3=5, 706/3.9=1 H SER 88 + HB3 PRO 286 OK 14 77 - 18 - 956/5.8=4, 4.6/254=4, 951/5.5=3, 75/6.4=3...(7) H SER 88 - HB3 PRO 246 lone 3 59 - 5 - 4.6/254=3 H ALA 95 - HB3 PRO 246 lone 3 61 - 5 - 3.6/264=2, 60/1.8=2 H ALA 95 - HB3 PRO 46 lone 3 61 - 5 - 3.6/264=2, 60/1.8=2 H SER 88 - HB3 PRO 46 lone 3 59 - 5 - 4.6/254=3 H ALA 95 - HB3 PRO 286 lone 2 79 - 3 - 968/8.3=1 H ALA 95 - HB3 PRO 86 lone 1 79 - 1 - H SER 100 - HB3 PRO 286 lone 1 82 - 1 - H SER 100 - HB3 PRO 86 lone 1 82 - 1 - H GLY 97 - HB3 PRO 286 lone 1 90 - 1 - H GLY 97 - HB3 PRO 86 lone 1 90 - 1 - H SER 100 - HB3 PRO 246 lone 1 64 - 1 - H SER 100 - HB3 PRO 46 lone 1 64 - 1 - H GLY 97 - HB3 PRO 246 lone 1 71 - 1 - H GLY 97 - HB3 PRO 46 lone 1 71 - 1 - Peak 1855 from c13no.peaks (8.53, 2.09, 30.28 ppm; 4.31 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1856 from c13no.peaks (8.23, 2.09, 30.03 ppm; 3.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1857 from c13no.peaks (8.06, 2.09, 29.95 ppm; 4.45 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1858 from c13no.peaks (8.53, 2.12, 29.20 ppm; 3.86 A): 0 out of 8 assignments used, low quality = 0.40: ! H GLN 89 - HB3 GLN 89 OK 40 42 - 96 - 4.0=93, 4.6/1859=16, 65/3.0=8, 65/3.0=8...(8) H GLN 89 - HB3 GLN 289 poor 9 42 - 20 - 63/3.0=4, 2.9/2432=3, 65/3.0=3, 65/3.0=3...(7) H PHE 60 - HB3 GLN 289 lone 0 40 - 1 - H PHE 60 - HB3 GLN 89 lone 0 40 - 1 - H ASN 38 - HB3 GLN 289 lone 0 29 - 1 - H ASN 38 - HB3 GLN 89 lone 0 29 - 1 - H ASP 74 - HB3 GLN 289 lone 0 24 - 1 - H ASP 74 - HB3 GLN 89 lone 0 24 - 1 - Peak 1859 from c13no.peaks (8.47, 2.12, 29.27 ppm; 3.72 A): 0 out of 6 assignments used, low quality = 0.38: H GLU 90 - HB3 GLN 89 OK 38 54 - 70 - 4.7=51, 4.6/1858=14, 2340/3.0=10, 1536/3.0=9...(7) H GLU 90 - HB3 GLN 289 poor 7 54 - 12 - 4.6/1858=3, 3.6/2432=3, 1536/3.0=2, 1536/3.0=2 H ASP 36 - HB3 GLN 289 lone 0 42 - 1 - H ASP 36 - HB3 GLN 89 lone 0 42 - 1 - H GLY 99 - HB3 GLN 289 lone 0 37 - 1 - H GLY 99 - HB3 GLN 89 lone 0 37 - 1 - Peak 1860 from c13no.peaks (8.11, 2.17, 36.36 ppm; 4.77 A): 4 out of 12 assignments used, quality = 0.92: H PHE 41 + HG3 GLU 40 OK 78 87 - 89 - 5.3=72, 931/3.9=18, 934/3.0=17, 4.6/1529=17...(9) H ASP 42 + HG3 GLU 40 OK 36 91 - 39 - 8.6=17, 496/6.9=9, 7.8/1529=7, 500/7.8=6...(6) H PHE 41 + HG3 GLU 240 OK 34 87 - 40 - 3.6/289=9, 4.6/1529=8, 934/3.0=7, 937/3.0=5...(9) H ASP 42 + HG3 GLU 240 OK 17 91 - 19 - 500/7.3=5, 6.9/289=4, 496/6.5=4, 505/7.9=3 H GLY 48 - HG3 GLU 240 lone 3 91 - 3 - 4.6/708=1 H GLY 48 - HG3 GLU 40 lone 2 91 - 3 - 4.6/708=1 H THR 68 - HG3 GLU 240 lone 2 84 - 3 - 853/7.2=1 H THR 68 - HG3 GLU 40 lone 2 84 - 3 - 853/6.9=1 H MET 98 - HG3 GLU 240 lone 2 85 - 2 - H MET 98 - HG3 GLU 40 lone 2 85 - 2 - H ALA 95 - HG3 GLU 240 lone 1 51 - 2 - H ALA 95 - HG3 GLU 40 lone 1 51 - 2 - Peak 1862 from c13no.peaks (4.67, 2.39, 34.75 ppm; 3.88 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1863 from c13no.peaks (4.67, 2.05, 34.75 ppm; 4.53 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1864 from c13no.peaks (1.83, 2.05, 34.75 ppm; 3.82 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1865 from c13no.peaks (2.36, 2.05, 34.75 ppm; 3.33 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1866 from c13no.peaks (5.04, 1.60, 34.45 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.99: HA ARG 52 + HB2 ARG 52 OK 94 94 - 100 - 3.0=100 HA ARG 52 + HB2 ARG 252 OK 88 94 - 94 - 1867/1.8=18, 3.0/1201=13, 2.9/2652=13, 1379/3.0=12...(34) Peak 1867 from c13no.peaks (5.05, 1.44, 34.45 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 52 + HB3 ARG 52 OK 96 96 - 100 - 3.0=100 HA ARG 52 + HB3 ARG 252 OK 90 96 - 93 - 1866/1.8=19, 3.0/1201=14, 2.9/2651=12, 4.2/1205=12...(32) Peak 1868 from c13no.peaks (4.76, 1.44, 34.45 ppm; 4.82 A): 0 out of 2 assignments used, low quality = 0.32: HA ASN 38 - HB3 ARG 252 OK 18 60 - 30 - 1869/1.8=19, 3.0/1530=4, 2655/1201=3, 3.6/35=2 HA ASN 38 - HB3 ARG 52 OK 18 60 - 30 - 1869/1.8=19, 3.0/1530=3, 2655/1201=3, 3.6/35=2 Peak 1869 from c13no.peaks (4.76, 1.60, 34.45 ppm; 4.98 A): 0 out of 2 assignments used, low quality = 0.30: HA ASN 38 - HB2 ARG 252 OK 17 57 - 29 - 1868/1.8=21, ~1530=3, 1868/1201=3 HA ASN 38 - HB2 ARG 52 OK 16 57 - 28 - 1868/1.8=21, ~1530=3, 1868/1202=3 Peak 1870 from c13no.peaks (6.71, 1.44, 34.45 ppm; 4.58 A): 4 out of 4 assignments used, quality = 0.93: QE TYR 59 + HB3 ARG 252 OK 52 82 - 63 - 2.2/91=13, 224=11, 1872/1.8=10, ~1873=9...(17) * QE TYR 59 + HB3 ARG 52 OK 51 82 - 62 - 2.2/91=13, 224=11, 1872/1.8=10, ~1873=9...(17) QE PHE 60 + HB3 ARG 252 OK 45 80 - 56 - ~300=11, 1872/1.8=9, 1879/3.5=9, 2125/3.5=8...(16) QE PHE 60 + HB3 ARG 52 OK 44 80 - 54 - ~300=11, 1872/1.8=9, 1879/3.6=8, 758/4.2=8...(17) Peak 1871 from c13no.peaks (7.05, 1.44, 34.45 ppm; 5.13 A): 4 out of 4 assignments used, quality = 0.92: QD TYR 59 + HB3 ARG 252 OK 61 84 - 73 - 748/3.8=17, 1873/1.8=16, 91=13, 2.2/224=12...(19) * QD TYR 59 + HB3 ARG 52 OK 60 84 - 72 - 1873/1.8=15, 748/4.0=15, 91=13, 2.2/224=12...(18) QD PHE 60 + HB3 ARG 252 OK 28 57 - 49 - 300/3.0=13, 2.2/1870=10, ~1872=8, 763/4.4=7...(12) QD PHE 60 + HB3 ARG 52 OK 27 57 - 47 - 300/3.0=13, 2.2/1870=10, ~1872=7, 763/4.2=7...(12) Peak 1872 from c13no.peaks (6.71, 1.60, 34.45 ppm; 4.66 A): 4 out of 4 assignments used, quality = 0.94: QE TYR 59 + HB2 ARG 252 OK 54 82 - 66 - 2.2/1873=13, 224/1.8=12, ~91=10, 221/3.5=9...(17) * QE TYR 59 + HB2 ARG 52 OK 53 82 - 65 - 2.2/1873=13, 224/1.8=12, ~91=10, 221/3.6=9...(17) QE PHE 60 + HB2 ARG 252 OK 46 80 - 58 - ~300=11, 1870/1.8=9, 1879/3.5=9, 2125/3.5=8...(16) QE PHE 60 + HB2 ARG 52 OK 45 80 - 57 - ~300=11, 1870/1.8=9, 1879/3.6=8, 758/4.2=8...(16) Peak 1873 from c13no.peaks (7.05, 1.60, 34.45 ppm; 4.67 A): 4 out of 4 assignments used, quality = 0.89: QD TYR 59 + HB2 ARG 252 OK 56 83 - 67 - 748/3.8=14, 91/1.8=12, 2.2/1872=10, ~224=10...(17) * QD TYR 59 + HB2 ARG 52 OK 55 83 - 66 - 748/4.0=13, 91/1.8=12, 2.2/1872=10, ~224=10...(17) QD PHE 60 + HB2 ARG 252 OK 25 56 - 44 - 300/3.0=11, 2.2/1872=9, ~1870=7, 763/4.4=6...(10) QD PHE 60 + HB2 ARG 52 OK 24 56 - 42 - 300/3.0=11, 2.2/1872=8, ~1870=6, 763/4.2=6...(10) Peak 1876 from c13no.peaks (0.93, 2.56, 43.16 ppm; 5.17 A): 4 out of 12 assignments used, quality = 1.00: HG LEU 66 + HB2 PHE 260 OK 89 100 - 89 - 2640/2.5=20, 2.1/2281=19, ~113=18, ~1908=17...(27) * HG LEU 66 + HB2 PHE 60 OK 88 100 - 88 - 2640/2.5=20, 2.1/2281=19, ~113=18, ~1908=17...(27) QD1 ILE 61 + HB2 PHE 260 OK 83 100 - 83 - ~2635=12, 5.5/2276=10, 4.6/2278=10, 6.5/2273=10...(28) QD1 ILE 61 + HB2 PHE 60 OK 82 100 - 82 - 6.9=42, 4.6/2278=13, ~2635=11, 5.5/2276=11...(19) HB2 ARG 58 - HB2 PHE 60 OK 33 63 - 53 - 8.7=21, 2475/4.4=6, 4.0/2275=6, 4.4/812=5...(11) HB2 ARG 58 - HB2 PHE 260 OK 30 63 - 48 - 4.0/2275=7, 2475/4.4=7, ~111=5, 4.4/812=5...(15) QD1 LEU 50 - HB2 PHE 60 OK 26 100 - 26 - 5.2/439=6, 462/4.6=3, 157/4.4=3, 114/2.5=2...(8) QD1 LEU 50 - HB2 PHE 260 OK 25 100 - 25 - 5.2/439=6, 462/4.7=3, 157/4.4=3, 114/2.5=2...(8) QG2 VAL 84 - HB2 PHE 260 lone 6 85 - 6 - 2.1/610=1, 104/6.4=1 QG2 VAL 84 - HB2 PHE 60 lone 5 85 - 6 - 2.1/610=1 QD2 LEU 82 - HB2 PHE 60 lone 5 67 - 7 - 2526/4.4=2, 2526/8.9=2 QD2 LEU 82 - HB2 PHE 260 lone 3 67 - 5 - 2526/4.4=2 Peak 1877 from c13no.peaks (0.24, 2.56, 43.16 ppm; 4.82 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1878 from c13no.peaks (0.28, 3.09, 43.16 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.97: QD1 LEU 66 + HB3 PHE 260 OK 83 100 - 83 - 113/2.5=24, 2281/1.8=20, 158/4.4=17, 2656=15...(19) * QD1 LEU 66 + HB3 PHE 60 OK 82 100 - 82 - 113/2.5=24, 2281/1.8=19, 158/4.4=17, 2656=15...(19) Peak 1879 from c13no.peaks (6.72, 3.02, 44.03 ppm; 3.96 A): 4 out of 4 assignments used, quality = 0.62: QE TYR 59 + HD3 ARG 252 OK 22 62 - 35 - 2125/1.8=10, 221=8, 224/3.5=6, 1872/3.5=6...(8) QE PHE 60 + HD3 ARG 252 OK 22 79 - 28 - 2125/1.8=9, 1870/3.5=5, 1872/3.5=5, 758/6.1=4...(7) * QE TYR 59 + HD3 ARG 52 OK 21 62 - 34 - 2125/1.8=10, 221=8, 224/3.6=6, 1872/3.6=6...(8) QE PHE 60 + HD3 ARG 52 OK 21 79 - 26 - 2125/1.8=8, 1870/3.6=5, 1872/3.6=5, 758/6.3=4...(7) Peak 1880 from c13no.peaks (1.88, 3.85, 66.78 ppm; 3.56 A): 4 out of 22 assignments used, quality = 0.46: HB3 LEU 66 + HA THR 64 OK 16 92 - 17 - 8.9=6, 1965/5.4=3, 1512/3.6=2, 712/6.9=2 HB3 LEU 66 + HA THR 264 OK 15 92 - 16 - 1965/5.3=3, 1512/3.6=2, 712/7.1=2, 7.3/2033=1...(9) HB3 LEU 54 + HA THR 64 OK 14 80 - 17 - 1.8/1881=9, 3.0/835=2 HB3 LEU 54 + HA THR 264 OK 13 80 - 16 - 1.8/1881=8, 3.0/835=1 ! HB3 LYS 67 - HA THR 64 lone 6 78 - 8 - 2.9/1881=3, 1512/3.6=1 HB3 LYS 67 - HA THR 264 lone 6 78 - 8 - 2.9/1881=3, 1512/3.6=1 HB3 HIS 75 - HA THR 264 lone 5 89 - 5 - 1.8/2631=2 HB3 HIS 75 - HA THR 64 lone 5 89 - 5 - 1.8/2631=2 HB3 ARG 71 - HA THR 264 lone 4 90 - 4 - HB3 ARG 71 - HA THR 64 lone 4 90 - 4 - HB2 GLU 40 - HA THR 264 lone 3 74 - 5 - HB2 GLU 40 - HA THR 64 lone 3 74 - 4 - HB3 ARG 94 - HA THR 64 lone 3 93 - 3 - 3.0/2630=1 HB3 ARG 94 - HA THR 264 lone 3 93 - 3 - 3.0/2630=1 HB2 ARG 78 - HA THR 64 lone 3 86 - 3 - HB2 ARG 78 - HA THR 264 lone 3 86 - 3 - HB3 LYS 76 - HA THR 264 lone 2 67 - 3 - 3.0/1881=1 HB3 LYS 76 - HA THR 64 lone 2 67 - 3 - 3.0/1881=1 HB VAL 102 - HA THR 264 lone 1 87 - 2 - HB VAL 102 - HA THR 64 lone 1 87 - 2 - HB3 GLU 85 - HA THR 64 lone 1 59 - 1 - HB3 GLU 85 - HA THR 264 lone 1 59 - 1 - Peak 1881 from c13no.peaks (1.66, 3.85, 66.78 ppm; 4.20 A): 0 out of 8 assignments used, low quality = 0.26: HB2 LEU 54 - HA THR 64 OK 15 92 - 16 - 1.8/1880=6, 3.0/835=2, 7.4/1882=1, 1347/3.0=1 HB2 LEU 54 - HA THR 264 OK 14 92 - 15 - 1.8/1880=5, 3.0/835=2, 7.4/1882=1, 1347/3.0=1 HG2 LYS 67 - HA THR 64 lone 5 59 - 9 - 725/6.9=3, 2.9/1880=2 HG2 LYS 67 - HA THR 264 lone 5 59 - 9 - 725/7.1=3, 2.9/1880=2 HG3 LYS 76 - HA THR 264 lone 2 74 - 3 - HG3 LYS 76 - HA THR 64 lone 2 74 - 3 - HG3 LYS 73 - HA THR 264 lone 1 94 - 1 - HG3 LYS 73 - HA THR 64 lone 1 94 - 1 - Peak 1882 from c13no.peaks (2.93, 3.85, 66.78 ppm; 4.53 A): 6 out of 12 assignments used, quality = 0.69: HB3 ASP 62 + HA THR 64 OK 23 97 - 23 - 679/6.5=9, 2040/3.0=8, 236/3.0=5, 412/3.6=2 HB2 CYS 53 + HA THR 64 OK 20 97 - 21 - 2040/3.0=6, 2235/8.5=4, 7.4/1881=4, 236/3.0=2...(6) HB3 ASP 62 + HA THR 264 OK 20 97 - 21 - 2040/3.0=6, 679/6.2=4, 236/3.0=3, 8.9/837=2...(8) HB2 CYS 53 + HA THR 264 OK 19 97 - 20 - 2040/3.0=5, 2235/8.5=4, 7.4/1881=3, 236/3.0=1...(6) HB3 HIS 69 + HA THR 264 OK 11 58 - 20 - 3.0/2630=7, 2040/3.0=3, ~1949=3, 1944/3.0=2...(6) HB3 HIS 69 + HA THR 64 OK 11 58 - 19 - 3.0/2630=7, 2040/3.0=3, ~1949=2, 1944/3.0=2...(6) HD2 ARG 58 - HA THR 264 lone 3 75 - 5 - 679/6.2=1 HB2 TYR 59 - HA THR 264 lone 3 58 - 6 - HD2 ARG 58 - HA THR 64 lone 3 75 - 4 - HB2 TYR 59 - HA THR 64 lone 3 58 - 5 - HB3 ASP 74 - HA THR 264 lone 3 55 - 5 - HB3 ASP 74 - HA THR 64 lone 3 55 - 4 - Peak 1885 from c13no.peaks (1.70, 3.80, 66.53 ppm; 4.49 A): 4 out of 14 assignments used, quality = 0.89: HD3 LYS 67 + HA THR 68 OK 50 96 - 51 - 7.5=21, ~857=7, 1980/5.8=6, 714/4.8=6...(11) HG2 ARG 71 + HA THR 268 OK 43 91 - 47 - 4.9/2478=11, 2.8/1888=10, 3.0/1887=10, 1.8/1886=7...(10) * HG2 ARG 71 + HA THR 68 OK 42 91 - 46 - 4.9/2478=10, 2.8/1888=10, 3.0/1887=9, 1.8/1886=7...(11) HD3 LYS 67 + HA THR 268 OK 34 96 - 36 - ~857=5, 6.2/1894=5, 1980/6.4=4, 1234/5.3=4...(14) HG3 ARG 94 - HA THR 68 lone 7 88 - 7 - 3.0/1888=1, 3.8/1891=1, 2.9/1886=1 HG3 ARG 94 - HA THR 268 lone 6 88 - 7 - 3.0/1888=1, 2.9/1886=1, 3.8/1891=1 HD3 LYS 76 - HA THR 268 lone 6 90 - 7 - 714/5.3=1, 1980/6.4=1 HD3 LYS 76 - HA THR 68 lone 6 90 - 7 - 714/4.8=1, 1980/5.8=1 HD3 LYS 80 - HA THR 68 lone 6 96 - 6 - HD3 LYS 80 - HA THR 268 lone 6 96 - 6 - HG3 LYS 76 - HA THR 268 lone 4 73 - 5 - HG3 LYS 76 - HA THR 68 lone 4 73 - 5 - HD3 LYS 77 - HA THR 68 lone 1 87 - 2 - HD3 LYS 77 - HA THR 268 lone 1 87 - 2 - Peak 1886 from c13no.peaks (1.85, 3.80, 66.53 ppm; 3.79 A): 6 out of 10 assignments used, quality = 0.89: HB3 ARG 71 + HA THR 268 OK 36 88 - 41 - 3.8/2478=10, 1.8/1887=8, 3.7/1888=6, 3.0/1885=5...(11) HB3 ARG 71 + HA THR 68 OK 34 88 - 39 - 3.8/2478=9, 1.8/1887=8, 3.7/1888=6, 3.0/1885=4...(10) HG3 ARG 71 + HA THR 268 OK 33 96 - 35 - 4.9/2478=7, 2.8/1888=7, 3.0/1887=7, 1.8/1885=5...(8) * HG3 ARG 71 + HA THR 68 OK 32 96 - 34 - 2.8/1888=7, 4.9/2478=7, 3.0/1887=7, 1.8/1885=5...(8) HB3 LEU 66 + HA THR 268 OK 25 85 - 29 - 1644=3, 1.8/1646=2, 3.0/1647=2, 4.2/563=2...(16) HB3 LEU 66 + HA THR 68 OK 22 85 - 25 - 8.6/857=3, 4.2/563=3, 1644=2, 3.1/1648=2...(11) HB3 LEU 54 - HA THR 68 lone 7 95 - 8 - HB3 LEU 54 - HA THR 268 lone 7 95 - 7 - HB3 ARG 94 - HA THR 68 lone 6 83 - 7 - HB3 ARG 94 - HA THR 268 lone 6 83 - 7 - Peak 1887 from c13no.peaks (2.08, 3.80, 66.53 ppm; 4.88 A): 4 out of 8 assignments used, quality = 0.84: HB2 ARG 71 + HA THR 268 OK 51 94 - 55 - 3.8/2478=16, 3.7/1888=10, 1.8/1886=8, 3.0/1885=7...(14) * HB2 ARG 71 + HA THR 68 OK 50 94 - 53 - 3.8/2478=15, 3.7/1888=9, 1.8/1886=8, 3.0/1885=7...(15) HG3 PRO 46 + HA THR 268 OK 18 87 - 21 - 2.3/1888=7, ~2064=3, ~2063=3, ~857=2 HG3 PRO 46 + HA THR 68 OK 18 87 - 21 - 2.3/1888=7, ~2064=3, ~2063=3, ~857=2 HB3 GLU 93 - HA THR 268 lone 4 75 - 5 - 3.0/1537=2 HB3 GLU 93 - HA THR 68 lone 4 75 - 5 - 3.0/1537=1 HB3 GLN 89 - HA THR 68 lone 3 82 - 4 - 2430/1889=1 HB3 GLN 89 - HA THR 268 lone 3 82 - 4 - 2430/1889=1 Peak 1888 from c13no.peaks (3.22, 3.80, 66.53 ppm; 4.10 A): 4 out of 10 assignments used, quality = 0.58: HD3 ARG 71 + HA THR 268 OK 25 82 - 31 - 5.6/2478=7, 3.7/1887=7, 2.8/1886=5, 2.8/1885=5...(6) * HD3 ARG 71 + HA THR 68 OK 24 82 - 30 - 5.6/2478=7, 3.7/1887=7, 2.8/1885=5, 2.8/1886=5...(6) HD3 PRO 46 + HA THR 268 OK 14 75 - 19 - 2.3/1887=3, 2063/3.2=3, ~2064=3, 1327=2 HD3 PRO 46 + HA THR 68 OK 14 75 - 18 - 2.3/1887=3, 2063/3.2=3, ~2064=3, 1327=2 HD3 ARG 94 - HA THR 68 lone 3 73 - 5 - HD3 ARG 94 - HA THR 268 lone 3 73 - 4 - HD3 ARG 78 - HA THR 68 lone 2 83 - 2 - HD3 ARG 78 - HA THR 268 lone 2 83 - 2 - HB3 CYS 56 - HA THR 268 lone 1 66 - 2 - HB3 CYS 56 - HA THR 68 lone 1 66 - 2 - Peak 1889 from c13no.peaks (3.67, 3.80, 66.53 ppm; 4.15 A): 0 out of 4 assignments used, low quality = 0.27: HD3 PRO 43 - HA THR 68 OK 15 92 - 17 - 407=8, 407/4.8=4, 641/5.9=1 HD3 PRO 43 - HA THR 268 OK 14 92 - 15 - 407=8, 407/5.3=3, 641/6.1=1 HA3 GLY 49 - HA THR 268 lone 7 85 - 8 - 3.0/864=2, ~855=1, 5.6/857=1 HA3 GLY 49 - HA THR 68 lone 7 85 - 8 - 3.0/864=2, ~855=1, 5.6/857=1 Peak 1890 from c13no.peaks (4.12, 3.80, 66.53 ppm; 3.66 A): 2 out of 20 assignments used, quality = 0.93: * HB THR 68 + HA THR 68 OK 88 88 - 100 - 3.0=100 HB THR 68 + HA THR 268 OK 41 88 - 46 - 2.1/857=10, 3.9/1894=6, 486/3.6=5, 849/3.0=5...(16) HB THR 64 - HA THR 268 lone 8 88 - 9 - 486/3.6=2, 849/3.0=2, 2179=1 HB THR 64 - HA THR 68 lone 8 88 - 9 - 486/3.6=2, 2172/3.0=2, 2179=1 HA LYS 80 - HA THR 68 lone 7 93 - 7 - HA HIS 75 - HA THR 268 lone 7 95 - 7 - HA HIS 75 - HA THR 68 lone 7 95 - 7 - 574/5.8=1 HA LYS 80 - HA THR 268 lone 6 93 - 7 - HA LEU 54 - HA THR 68 lone 4 87 - 4 - HA LEU 54 - HA THR 268 lone 4 87 - 4 - HA ASP 62 - HA THR 68 lone 3 68 - 5 - 574/5.8=2 HA ASP 62 - HA THR 268 lone 3 68 - 5 - 574/6.4=2 HA ARG 78 - HA THR 68 lone 3 96 - 3 - HA ARG 78 - HA THR 268 lone 3 96 - 3 - HA GLN 81 - HA THR 268 lone 2 58 - 4 - HA GLN 81 - HA THR 68 lone 2 58 - 3 - HA ALA 55 - HA THR 268 lone 2 82 - 2 - HA ALA 55 - HA THR 68 lone 2 82 - 2 - HA GLU 91 - HA THR 268 lone 1 71 - 1 - HA GLU 91 - HA THR 68 lone 1 71 - 1 - Peak 1891 from c13no.peaks (4.24, 3.80, 66.53 ppm; 3.99 A): 6 out of 14 assignments used, quality = 0.92: HA HIS 69 + HA THR 68 OK 65 91 - 72 - 5.4=41, 5.7/857=9, ~489=7, ~1228=7...(16) HA HIS 69 + HA THR 268 OK 54 91 - 60 - 484/3.6=9, 2.9/2477=7, ~1228=6, ~485=6...(22) HB2 SER 72 + HA THR 268 OK 17 96 - 17 - 7.2/2478=4, 4.1/627=3, 7.4/1887=3, 7.4/1886=1...(6) HB2 SER 72 + HA THR 68 OK 16 96 - 16 - 7.2/2478=4, 4.1/627=3, 7.4/1887=2, 7.4/1886=1...(6) HB3 SER 72 + HA THR 268 OK 14 88 - 16 - 7.2/2478=4, 4.1/627=3, 7.4/1887=3, 7.4/1886=1...(6) HB3 SER 72 + HA THR 68 OK 13 88 - 15 - 7.2/2478=4, 4.1/627=3, 7.4/1887=2, 7.4/1886=1...(6) HA ARG 94 - HA THR 68 lone 7 83 - 9 - 2422/5.8=2, 3.6/1894=1 HA ARG 94 - HA THR 268 lone 7 83 - 8 - 2422/6.4=2, 3.6/1894=1 HA ALA 95 - HA THR 268 lone 4 96 - 4 - 3.0/1894=1 HA ALA 95 - HA THR 68 lone 4 96 - 4 - 3.0/1894=1 HA GLN 89 - HA THR 68 lone 2 97 - 2 - HA GLN 89 - HA THR 268 lone 2 97 - 2 - HA VAL 84 - HA THR 268 lone 2 96 - 2 - HA VAL 84 - HA THR 68 lone 1 96 - 1 - Peak 1892 from c13no.peaks (2.94, 3.80, 66.53 ppm; 5.39 A): 3 out of 20 assignments used, quality = 0.94: HB3 HIS 69 + HA THR 68 OK 77 90 - 86 - 6.6=54, 1943/3.6=19, 3.0/1891=14, ~51=14...(13) HB3 HIS 69 + HA THR 268 OK 66 90 - 74 - 1943/3.6=13, 3.0/1891=12, 788/4.9=10, ~51=9...(20) HB2 CYS 53 + HA THR 68 OK 28 87 - 32 - 2235/7.9=7, 2241/7.9=7, 2248/3.6=6, 856/3.0=3...(7) HB2 CYS 53 - HA THR 268 OK 27 87 - 31 - 2241/8.1=7, 2235/8.5=6, 2248/3.6=6, 856/3.0=3...(7) HB2 HIS 75 - HA THR 268 OK 12 63 - 19 - 4.0/261=2, 3.0/1890=2, 856/3.0=1, 482/3.6=1...(8) HB2 HIS 75 - HA THR 68 OK 12 63 - 18 - 4.0/261=2, 3.0/1890=2, 856/3.0=1, 2619/4.8=1...(6) HB2 TYR 59 - HA THR 268 OK 11 90 - 12 - 482/3.6=2, 180/4.9=2, 1774/5.7=1, 856/3.0=1 HB2 TYR 59 - HA THR 68 poor 10 90 - 11 - 482/3.6=2, 180/5.4=1, 856/3.0=1, 286/7.9=1 HD2 ARG 94 - HA THR 68 lone 7 66 - 10 - 1.8/1888=2, 3.0/1885=1, 3.9/1886=1, 5.2/1891=1 HD2 ARG 94 - HA THR 268 lone 7 66 - 10 - 1.8/1888=2, 3.0/1885=1, 3.9/1886=1, 5.2/1891=1 HG SER 63 - HA THR 268 poor 6 63 - 10 - 856/3.0=1 HG SER 63 - HA THR 68 poor 6 63 - 10 - 856/3.0=1 HB3 ASP 62 - HA THR 268 lone 6 92 - 7 - HB3 ASP 62 - HA THR 68 lone 6 92 - 7 - HD2 ARG 58 - HA THR 268 lone 5 96 - 5 - HD2 ARG 58 - HA THR 68 lone 5 96 - 5 - HE3 LYS 76 - HA THR 268 lone 5 66 - 7 - 3.0/1885=1, ~857=1 HE3 LYS 76 - HA THR 68 lone 4 66 - 7 - 3.0/1885=1 HD2 ARG 52 - HA THR 268 lone 3 66 - 4 - HD2 ARG 52 - HA THR 68 lone 3 66 - 4 - Peak 1893 from c13no.peaks (7.93, 3.85, 66.78 ppm; 3.95 A): 4 out of 8 assignments used, quality = 0.78: * H THR 64 + HA THR 64 OK 62 62 - 100 - 3.0=100 H THR 64 + HA THR 264 OK 26 62 - 42 - 415/3.6=8, 4.0/837=7, 2305/3.0=6, 242/3.2=5...(12) H PHE 70 + HA THR 264 OK 12 74 - 17 - 3.6/2630=5, 2305/3.0=2, 4.5/2631=2, 415/3.6=2...(6) H PHE 70 + HA THR 64 OK 12 74 - 16 - 3.6/2630=5, 2305/3.0=2, 4.5/2631=2, 415/3.6=2 H GLN 81 - HA THR 64 lone 7 84 - 9 - 2305/3.0=2, 4.6/1497=1 H GLN 81 - HA THR 264 lone 7 84 - 9 - 2305/3.0=2, 4.6/1497=1 H GLY 49 - HA THR 264 lone 6 69 - 8 - 6.9/1680=2, 2305/3.0=1 H GLY 49 - HA THR 64 lone 5 69 - 8 - 6.9/1680=2, 2305/3.0=1 Peak 1894 from c13no.peaks (8.14, 3.80, 66.53 ppm; 3.68 A): 2 out of 16 assignments used, quality = 0.94: * H THR 68 + HA THR 68 OK 88 88 - 100 - 3.0=100 H THR 68 + HA THR 268 OK 51 88 - 58 - 1228/3.6=10, 850/3.2=8, 849/3.0=6, 4.0/857=6...(23) H ALA 95 - HA THR 68 lone 8 97 - 8 - 60/6.5=1 H ALA 95 - HA THR 268 lone 8 97 - 8 - H ASP 42 - HA THR 68 lone 7 75 - 9 - 4.8/1889=5, 501=1 H GLY 48 - HA THR 268 lone 7 75 - 9 - 6.1/1889=2, 687=1 H GLY 48 - HA THR 68 lone 7 75 - 9 - 6.1/1889=2, 687=1 H ASP 42 - HA THR 268 lone 6 75 - 9 - 4.8/1889=5, 501=1 H MET 98 - HA THR 68 lone 1 87 - 2 - H MET 98 - HA THR 268 lone 1 87 - 1 - H TYR 87 - HA THR 68 lone 1 97 - 1 - H TYR 87 - HA THR 268 lone 1 97 - 1 - H SER 100 - HA THR 68 lone 1 97 - 1 - H SER 100 - HA THR 268 lone 1 97 - 1 - H GLY 97 - HA THR 68 lone 1 66 - 1 - H GLY 97 - HA THR 268 lone 1 66 - 1 - Peak 1895 from c13no.peaks (2.57, 0.94, 26.65 ppm; 4.52 A): 2 out of 12 assignments used, quality = 0.95: HB2 PHE 60 + HG LEU 266 OK 78 98 - 79 - 2281/2.1=15, ~113=15, 2.5/2640=15, ~1908=13...(24) HB2 PHE 60 + HG LEU 66 OK 78 98 - 79 - 2281/2.1=15, ~113=15, 2.5/2640=14, ~1908=13...(23) HB3 TYR 59 - HG LEU 66 OK 34 100 - 34 - 6.9/2640=5, 2.9/2641=4, 6.0/2641=4, 1.8/2481=4...(11) HB3 TYR 59 - HG LEU 266 OK 34 100 - 34 - 6.9/2640=5, 2.9/2641=4, 6.0/2641=4, 1.8/2481=4...(11) HB2 HIS 69 - HG LEU 66 OK 33 95 - 34 - 4.0/2649=10, 1898/2.1=6, 2177/3.7=5, 7.1/172=5...(8) HB2 HIS 69 - HG LEU 266 OK 32 95 - 34 - 4.0/2649=10, 1898/2.1=6, 7.1/172=5, 2177/4.3=5...(9) HG3 GLN 81 - HG LEU 66 lone 7 99 - 7 - 8.0/2649=1, 2210/4.9=1 HG3 GLN 81 - HG LEU 266 lone 6 99 - 6 - 8.0/2649=1 HB3 ASP 44 - HG LEU 66 lone 5 90 - 5 - 4.6/1901=2 HB3 ASP 44 - HG LEU 266 lone 5 90 - 5 - 4.6/1901=2 HG2 GLU 91 - HG LEU 66 lone 2 93 - 2 - HG2 GLU 91 - HG LEU 266 lone 2 93 - 2 - Peak 1896 from c13no.peaks (2.68, 0.94, 26.65 ppm; 3.79 A): 2 out of 4 assignments used, quality = 0.68: HB3 HIS 51 + HG LEU 266 OK 44 80 - 55 - 1.8/2482=14, 3.0/1897=12, 2031=9, 2707/2.1=8...(12) * HB3 HIS 51 + HG LEU 66 OK 43 80 - 54 - 1.8/2482=14, 3.0/1897=12, 2031=9, 2707/2.1=8...(12) HG3 MET 98 - HG LEU 66 lone 1 70 - 1 - HG3 MET 98 - HG LEU 266 lone 1 70 - 1 - Peak 1897 from c13no.peaks (4.88, 0.94, 26.65 ppm; 3.83 A): 2 out of 6 assignments used, quality = 0.73: HA HIS 51 + HG LEU 266 OK 48 95 - 50 - 3.0/1896=15, 3.0/2482=12, 3.6/1904=8, ~2707=6...(12) * HA HIS 51 + HG LEU 66 OK 47 95 - 50 - 3.0/1896=14, 3.0/2482=12, 3.6/1904=8, ~2707=6...(12) HA ASP 42 - HG LEU 266 lone 4 99 - 4 - 3.0/1578=1 HA ASP 42 - HG LEU 66 lone 4 99 - 4 - 3.0/1578=1 HA ASP 36 - HG LEU 66 lone 3 98 - 4 - 8.1/2642=2 HA ASP 36 - HG LEU 266 lone 3 98 - 3 - 8.1/2642=2 Peak 1898 from c13no.peaks (2.56, 0.28, 24.36 ppm; 4.06 A): 4 out of 12 assignments used, quality = 0.97: HB2 PHE 60 + QD1 LEU 266 OK 71 100 - 71 - 2.5/113=20, 1.8/1878=13, 2281=12, 4.4/158=11...(20) * HB2 PHE 60 + QD1 LEU 66 OK 71 100 - 71 - 2.5/113=20, 1.8/1878=13, 2281=12, 4.4/158=11...(20) HB2 HIS 69 + QD1 LEU 266 OK 42 100 - 42 - 4.0/182=12, 4.0/494=10, 2177/4.0=5, 7.1/256=5...(14) HB2 HIS 69 + QD1 LEU 66 OK 42 100 - 42 - 4.0/182=12, 4.0/494=10, 2177/4.0=5, 7.1/256=4...(15) HB3 TYR 59 - QD1 LEU 266 OK 29 100 - 29 - 6.9/113=5, 6.9/1878=4, 6.9/2281=4, 1895/2.1=3...(9) HB3 TYR 59 - QD1 LEU 66 OK 29 100 - 29 - 6.9/113=5, 6.9/1878=4, 6.9/2281=4, 1895/2.1=3...(9) HG3 GLN 81 - QD1 LEU 66 lone 6 100 - 6 - HG3 GLN 81 - QD1 LEU 266 lone 6 100 - 6 - HB3 ASP 44 - QD1 LEU 66 lone 4 98 - 4 - HB3 ASP 44 - QD1 LEU 266 lone 4 98 - 4 - HG2 GLU 91 - QD1 LEU 66 lone 1 99 - 1 - HG2 GLU 91 - QD1 LEU 266 lone 1 99 - 1 - Peak 1899 from c13no.peaks (4.97, 0.28, 24.36 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.81: HA CYS 53 + QD1 LEU 266 OK 56 89 - 63 - 3.0/2239=17, 3.0/764=17, 3.0/2235=16, 1719/3.1=6...(15) * HA CYS 53 + QD1 LEU 66 OK 56 89 - 63 - 3.0/2239=17, 3.0/764=17, 3.0/2235=16, 1719/3.1=6...(15) Peak 1900 from c13no.peaks (7.24, 0.94, 26.65 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.99: H LEU 66 + HG LEU 66 OK 90 100 - 90 - 4.8=66, 722/2.1=16, 721/2.1=15, 713/3.0=14...(23) H LEU 66 + HG LEU 266 OK 90 100 - 90 - 722/2.1=16, 719=15, 721/2.1=14, 713/3.0=12...(32) H ARG 58 - HG LEU 66 OK 28 90 - 31 - 1649/2.1=4, 1650/3.0=2, 654=2, 1652/3.7=2...(13) H ARG 58 - HG LEU 266 OK 28 90 - 31 - 1649/2.1=4, 654=2, 1650/3.0=2, 1652/4.3=2...(13) Peak 1901 from c13no.peaks (7.49, 0.94, 26.65 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.64: HZ PHE 70 + HG LEU 266 OK 40 69 - 58 - 2621/2.1=15, 2.2/139=14, ~141=11, 292=11...(8) * HZ PHE 70 + HG LEU 66 OK 40 69 - 58 - 2621/2.1=15, 2.2/139=14, 292=11, ~141=11...(8) H LEU 45 - HG LEU 66 lone 7 89 - 7 - 790/1896=2, 2621/2.1=2, 790/2031=1 H LEU 45 - HG LEU 266 lone 6 89 - 7 - 790/1896=2, 2621/2.1=2, 790/2031=1 Peak 1902 from c13no.peaks (7.56, 0.94, 26.65 ppm; 3.89 A): 3 out of 6 assignments used, quality = 0.96: QE PHE 70 + HG LEU 266 OK 77 100 - 77 - 139=20, 141/2.1=18, 140/2.1=16, 2.2/1901=14...(16) * QE PHE 70 + HG LEU 66 OK 76 100 - 76 - 139=19, 141/2.1=18, 140/2.1=16, 2.2/1901=14...(16) H HIS 69 + HG LEU 66 OK 34 80 - 43 - 494/2.1=12, 490/3.7=12, 573/4.9=4, 492/3.0=3...(13) H HIS 69 - HG LEU 266 OK 34 80 - 43 - 494/2.1=12, 490/4.3=10, 492/3.0=3, 7.5/1903=3...(14) HE21 GLN 81 - HG LEU 66 lone 1 73 - 2 - HE21 GLN 81 - HG LEU 266 lone 1 73 - 2 - Peak 1903 from c13no.peaks (7.98, 0.94, 26.65 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.98: * H LYS 67 + HG LEU 66 OK 88 98 - 90 - 4.9=65, 570/2.1=15, 1525/2.1=15, 567/3.0=14...(28) H LYS 67 + HG LEU 266 OK 84 98 - 85 - 1540=16, 570/2.1=14, 1525/2.1=14, 567/3.0=12...(33) H ALA 57 - HG LEU 266 OK 12 90 - 14 - 4.6/2648=3, 1911/2.1=2, 4.4/2023=1, 4.4/2020=1 H ALA 57 - HG LEU 66 OK 12 90 - 14 - 4.6/2648=3, 1911/2.1=2, 4.4/2023=1, 4.4/2020=1 Peak 1904 from c13no.peaks (8.67, 0.94, 26.65 ppm; 3.93 A): 4 out of 4 assignments used, quality = 0.87: H ARG 52 + HG LEU 266 OK 50 97 - 51 - 3.6/1897=11, 737=11, 4.3/1896=11, 4.3/2482=9...(11) * H ARG 52 + HG LEU 66 OK 49 97 - 51 - 3.6/1897=11, 4.3/1896=11, 737=10, 4.3/2482=9...(11) HD21 ASN 65 + HG LEU 266 OK 33 80 - 42 - 1051=6, 1.7/1060=5, 5.8/1900=5, 1050/3.0=5...(17) HD21 ASN 65 + HG LEU 66 OK 26 80 - 33 - 1051=5, 5.8/1900=5, 1050/3.0=5, 1.7/1060=5...(10) Peak 1905 from c13no.peaks (6.22, 0.28, 24.36 ppm; 4.36 A): 2 out of 2 assignments used, quality = 0.69: HD2 HIS 69 + QD1 LEU 266 OK 45 87 - 51 - 182=22, 5.6/494=8, 7.8/256=4, 4.0/1898=4...(14) * HD2 HIS 69 + QD1 LEU 66 OK 44 87 - 51 - 182=22, 5.6/494=8, 7.8/256=4, 4.0/1898=4...(15) Peak 1906 from c13no.peaks (6.55, 0.28, 24.36 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.78: QD PHE 70 + QD1 LEU 266 OK 53 63 - 84 - 2.2/141=23, 3.8/160=17, 256=16, ~140=15...(23) * QD PHE 70 + QD1 LEU 66 OK 53 63 - 84 - 2.2/141=23, 3.8/160=17, 256=16, ~140=15...(23) Peak 1907 from c13no.peaks (6.75, 0.28, 24.36 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.87: QE PHE 60 + QD1 LEU 266 OK 64 90 - 71 - 2.2/113=21, 158=20, ~2640=9, 4.4/1878=8...(18) * QE PHE 60 + QD1 LEU 66 OK 64 90 - 71 - 2.2/113=21, 158=19, ~2640=9, 4.4/1878=8...(18) Peak 1908 from c13no.peaks (7.08, 0.28, 24.36 ppm; 3.65 A): 2 out of 4 assignments used, quality = 0.92: * QD PHE 60 + QD1 LEU 66 OK 71 99 - 72 - 113=25, 2.2/158=16, 2640/2.1=11, 2.5/1878=9...(21) QD PHE 60 + QD1 LEU 266 OK 71 99 - 72 - 113=25, 2.2/158=16, 2640/2.1=11, 2.5/1878=9...(21) HD2 HIS 75 - QD1 LEU 266 lone 3 60 - 5 - 287/256=1, 287/256=1 HD2 HIS 75 - QD1 LEU 66 lone 3 60 - 5 - 287/256=1, 287/256=1 Peak 1910 from c13no.peaks (7.60, 0.28, 24.36 ppm; 3.94 A): 4 out of 4 assignments used, quality = 0.84: * H HIS 69 + QD1 LEU 66 OK 52 93 - 56 - 2649/2.1=12, 494=11, 490/4.0=9, 5.6/182=7...(18) H HIS 69 + QD1 LEU 266 OK 51 93 - 55 - 2649/2.1=12, 494=12, 490/4.0=9, 5.6/182=7...(18) H LYS 80 + QD1 LEU 66 OK 18 100 - 18 - 2649/2.1=5, 548/2.1=3, 1653/4.0=3 H LYS 80 + QD1 LEU 266 OK 17 100 - 17 - 2649/2.1=5, 548/2.1=3, 1653/4.0=3 Peak 1911 from c13no.peaks (7.98, 0.28, 24.36 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 67 + QD1 LEU 66 OK 98 98 - 99 - 5.0=95, 3.6/242=20, 1903/2.1=20, 570/2.1=19...(33) H LYS 67 + QD1 LEU 266 OK 93 98 - 95 - 1525=23, 3.6/242=20, 1903/2.1=19, 570/2.1=18...(36) H ALA 57 - QD1 LEU 66 OK 13 92 - 14 - 4.6/1649=4, 1903/2.1=3, 477/2235=2, 477/2235=2 H ALA 57 - QD1 LEU 266 OK 13 92 - 14 - 4.6/1649=4, 1903/2.1=3, 477/2235=2, 477/2235=2 Peak 1912 from c13no.peaks (8.71, 0.28, 24.36 ppm; 4.42 A): 4 out of 6 assignments used, quality = 0.98: H CYS 53 + QD1 LEU 266 OK 71 99 - 72 - 764=25, 3.0/1899=16, 4.0/2239=14, 4.0/2235=13...(16) * H CYS 53 + QD1 LEU 66 OK 70 99 - 71 - 764=24, 3.0/1899=16, 4.0/2239=14, 4.0/2235=13...(16) HD21 ASN 65 + QD1 LEU 66 OK 51 93 - 55 - 8.1=16, 5.8/722=8, 1050/3.1=6, 1051/2.1=5...(17) HD21 ASN 65 + QD1 LEU 266 OK 49 93 - 52 - 5.8/722=8, 1050/3.1=6, 1051/2.1=6, 7.5/242=5...(20) H ARG 52 - QD1 LEU 266 OK 28 71 - 40 - 4.6/764=12, 4.3/2707=10, 6.5/1899=7, 7.0/2239=6...(6) H ARG 52 - QD1 LEU 66 OK 28 71 - 39 - 4.6/764=12, 4.3/2707=9, 6.5/1899=7, 7.0/2239=6...(6) Peak 1914 from c13no.peaks (8.71, 1.27, 26.33 ppm; 4.53 A): 4 out of 6 assignments used, quality = 1.00: * H CYS 53 + HG2 ARG 52 OK 91 97 - 94 - 4.9=81, 762/1.8=21, 751/4.2=21, 756/2.9=14...(11) H CYS 53 + HG2 ARG 252 OK 81 97 - 83 - 760=21, 762/1.8=19, 4.2/1204=14, 4.2/1197=14...(15) H ARG 52 + HG2 ARG 52 OK 63 67 - 94 - 4.7=91, 4.6/760=12, 2116/2.9=8, 1917/1.8=8...(12) H ARG 52 + HG2 ARG 252 OK 56 67 - 83 - 4.0/1204=15, 2.9/1383=15, 4.0/1197=15, 4.7/1381=13...(21) HD21 ASN 65 - HG2 ARG 52 lone 6 90 - 6 - HD21 ASN 65 - HG2 ARG 252 lone 5 90 - 6 - Peak 1916 from c13no.peaks (7.11, 1.14, 26.33 ppm; 5.08 A): 0 out of 4 assignments used, low quality = 0.38: QD TYR 87 - HG3 ARG 252 OK 22 99 - 22 - 81/3.0=8, ~238=4, ~1814=4, ~1206=2...(7) QD TYR 87 - HG3 ARG 52 OK 21 99 - 22 - 81/2.9=8, ~238=4, ~1814=3, ~1206=2...(7) HD2 HIS 75 - HG3 ARG 252 lone 2 99 - 2 - HD2 HIS 75 - HG3 ARG 52 lone 2 99 - 2 - Peak 1917 from c13no.peaks (8.71, 1.13, 26.33 ppm; 4.59 A): 4 out of 6 assignments used, quality = 0.99: * H CYS 53 + HG3 ARG 52 OK 88 92 - 95 - 4.9=84, 760/1.8=22, 751/4.2=21, 756/2.9=15...(10) H CYS 53 + HG3 ARG 252 OK 78 92 - 85 - 762=22, 760/1.8=19, 4.2/1205=15, 4.2/1198=15...(15) H ARG 52 + HG3 ARG 52 OK 60 62 - 96 - 4.7=94, 4.6/762=13, 2116/2.9=8, 1914/1.8=8...(10) H ARG 52 + HG3 ARG 252 OK 52 62 - 84 - 2.9/1379=15, 4.0/1205=15, 4.0/1198=15, 4.7/1381=13...(19) HD21 ASN 65 - HG3 ARG 52 lone 5 85 - 6 - HD21 ASN 65 - HG3 ARG 252 lone 5 85 - 6 - Peak 1919 from c13no.peaks (7.85, 1.36, 26.70 ppm; 3.90 A): 2 out of 20 assignments used, quality = 0.90: H LEU 79 + HG LEU 279 OK 71 88 - 81 - 586/2.1=13, 587/2.1=12, 585=12, 3.0/256=10...(22) * H LEU 79 + HG LEU 79 OK 66 88 - 75 - 5.3=40, 586/2.1=14, 587/2.1=13, 1661/3.0=10...(16) H SER 83 - HG LEU 79 OK 15 100 - 15 - 671/3.0=3, 2169/3.7=3, 2201/2.1=2, 1661/3.0=2 H SER 83 - HG LEU 279 OK 14 100 - 15 - 671/3.0=3, 2169/3.7=3, 2201/2.1=2, 1661/3.0=2 H LEU 79 - HG3 ARG 258 OK 14 89 - 15 - 4.6/550=2, 3.0/256=2, 4.0/1107=2, 4.0/1108=2...(8) H LEU 79 - HG3 ARG 58 OK 13 89 - 15 - 4.6/550=2, 3.0/256=2, 4.0/1107=2, 4.0/1108=2...(8) H LEU 82 - HG LEU 279 OK 13 67 - 19 - 1497/3.7=5, 7.0/550=3, 534/3.0=3, 2201/2.1=2...(8) H LEU 82 - HG LEU 79 OK 12 67 - 18 - 1497/3.7=5, 7.0/550=3, 534/3.0=3, 2201/2.1=3...(6) H ALA 39 - HG LEU 79 lone 7 98 - 7 - 1661/3.0=1, 2201/2.1=1 H ALA 39 - HG LEU 279 lone 7 98 - 7 - 1661/3.0=1, 2201/2.1=1, 1659/3.0=1 H SER 72 - HG LEU 279 lone 2 70 - 3 - H SER 72 - HG LEU 79 lone 2 70 - 3 - H LEU 82 - HG3 ARG 258 lone 2 68 - 3 - 7.0/550=1 H LEU 82 - HG3 ARG 58 lone 2 68 - 3 - 7.0/550=1 H ALA 39 - HG3 ARG 58 lone 2 98 - 2 - H ALA 39 - HG3 ARG 258 lone 2 98 - 2 - H SER 83 - HG3 ARG 58 lone 1 100 - 1 - H SER 83 - HG3 ARG 258 lone 1 100 - 1 - H SER 72 - HG3 ARG 258 lone 1 71 - 1 - H SER 72 - HG3 ARG 58 lone 1 71 - 1 - Peak 1920 from c13no.peaks (8.34, 1.36, 26.70 ppm; 4.44 A): 2 out of 12 assignments used, quality = 0.97: * H TYR 59 + HG3 ARG 58 OK 90 99 - 91 - 4.9=76, 817/1.8=20, 1525/3.0=14, 811/3.8=12...(11) H TYR 59 + HG3 ARG 258 OK 70 99 - 71 - 817/1.8=17, 813=12, 1525/2.9=10, 4.9/2609=10...(18) H SER 63 - HG3 ARG 258 OK 16 97 - 17 - 1525/2.9=3, 2362/1.8=3, 1528/2.9=2, 679/3.0=2 H SER 63 - HG3 ARG 58 OK 15 97 - 15 - 1525/3.0=3, 2362/1.8=3, 1528/3.0=2, 679/3.0=2 HE1 HIS 69 - HG3 ARG 258 OK 11 99 - 11 - 2362/1.8=2, 1525/2.9=2, 1528/2.9=2, 2151/3.0=2 HE1 HIS 69 - HG3 ARG 58 poor 10 99 - 10 - 2362/1.8=2, 1525/3.0=2, 2151/3.0=1, 1528/3.0=1 H TYR 59 - HG LEU 279 lone 7 99 - 7 - 4.9/2609=2, 813=1 H TYR 59 - HG LEU 79 lone 7 99 - 7 - 4.9/2609=2, 813=1 HE1 HIS 69 - HG LEU 79 lone 4 98 - 5 - 2045/9.0=2, 54/7.7=1 HE1 HIS 69 - HG LEU 279 lone 2 98 - 2 - 54/8.4=1 H SER 63 - HG LEU 79 lone 1 97 - 2 - H SER 63 - HG LEU 279 lone 1 97 - 1 - Peak 1922 from c13no.peaks (7.65, 1.68, 26.01 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.98: * H LYS 76 + HG3 LYS 76 OK 88 92 - 96 - 4.8=78, 1925/1.8=21, 2680/3.0=16, ~827=13...(23) H LYS 76 + HG3 LYS 276 OK 82 92 - 89 - 1925/1.8=19, 2680/2.9=16, 3.0/823=15, 1961/4.1=13...(31) HE21 GLN 89 - HG3 LYS 276 lone 1 66 - 1 - HE21 GLN 89 - HG3 LYS 76 lone 1 66 - 1 - Peak 1923 from c13no.peaks (8.30, 1.68, 26.01 ppm; 4.90 A): 2 out of 8 assignments used, quality = 0.97: * H LYS 77 + HG3 LYS 76 OK 89 95 - 93 - 5.3=80, 827/4.8=14, 1926/1.8=12, 3.6/169=10...(21) H LYS 77 + HG3 LYS 276 OK 75 95 - 79 - 3.6/823=15, 827/4.6=15, 4.7/1922=13, 831/4.1=12...(28) HE1 HIS 75 - HG3 LYS 276 OK 35 90 - 39 - 4.2/2681=9, 7.5/1922=6, 1926/1.8=5, 5.3/2457=4...(14) HE1 HIS 75 - HG3 LYS 76 OK 32 90 - 35 - 4.2/2681=8, 7.5/1922=7, 1926/1.8=4, 5.3/2457=4...(12) H ASP 44 - HG3 LYS 276 OK 14 95 - 15 - 1962/4.1=3, 1926/1.8=2, 1302/4.6=2, 2261/3.5=1...(6) H ASP 44 - HG3 LYS 76 OK 13 95 - 14 - 1962/4.1=3, 1926/1.8=2, 1302/4.8=1, 837/7.7=1...(6) H SER 63 - HG3 LYS 276 lone 3 54 - 5 - 8.1/1580=1 H SER 63 - HG3 LYS 76 lone 3 54 - 5 - 8.1/1580=1 Peak 1925 from c13no.peaks (7.65, 1.50, 26.00 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.97: * H LYS 76 + HG2 LYS 76 OK 86 93 - 93 - 4.8=70, 3.0/827=19, 1922/1.8=19, 2680/3.0=15...(19) H LYS 76 + HG2 LYS 276 OK 79 93 - 85 - 1922/1.8=17, 612=17, 3.0/827=15, 2680/2.9=15...(29) HE21 GLN 89 - HG2 LYS 276 lone 1 67 - 1 - HE21 GLN 89 - HG2 LYS 76 lone 1 67 - 1 - Peak 1926 from c13no.peaks (8.30, 1.50, 26.00 ppm; 5.26 A): 2 out of 8 assignments used, quality = 0.99: * H LYS 77 + HG2 LYS 76 OK 95 96 - 100 - 5.3=100 H LYS 77 + HG2 LYS 276 OK 77 96 - 81 - 3.6/827=18, 827/4.6=17, 4.7/1925=15, 831/4.1=13...(25) HE1 HIS 75 - HG2 LYS 276 OK 37 91 - 41 - 4.2/2407=12, 7.5/1925=8, 1923/1.8=6, 1302/4.6=5...(12) HE1 HIS 75 - HG2 LYS 76 OK 33 91 - 37 - 4.2/2407=11, 7.5/1925=8, 1923/1.8=5, 1962/4.1=3...(11) H ASP 44 - HG2 LYS 276 OK 16 96 - 17 - 1962/4.1=4, 1923/1.8=2, 1302/4.6=2, 837/7.9=2...(6) H ASP 44 - HG2 LYS 76 OK 15 96 - 16 - 1962/4.1=4, 1923/1.8=2, 837/7.7=2, 1302/4.8=2...(6) H SER 63 - HG2 LYS 276 lone 3 54 - 5 - H SER 63 - HG2 LYS 76 lone 3 54 - 5 - Peak 1927 from c13no.peaks (7.99, 1.63, 26.05 ppm; 4.34 A): 2 out of 4 assignments used, quality = 0.98: * H LYS 67 + HG2 LYS 67 OK 89 99 - 90 - 5.0=65, 1928/1.8=17, 3.0/1235=15, 3.9/1237=11...(21) H LYS 67 + HG2 LYS 267 OK 79 99 - 80 - 565=19, 1928/1.8=14, 3.0/1235=11, 1984/4.0=10...(30) H ALA 96 - HG2 LYS 267 OK 10 65 - 15 - 4.6/60=3, 130/3.0=2, 126/7.7=2, 1928/1.8=2...(6) H ALA 96 - HG2 LYS 67 poor 10 65 - 15 - 4.6/60=3, 130/2.9=2, 126/7.9=2, 1928/1.8=2...(6) Peak 1928 from c13no.peaks (7.99, 1.47, 26.06 ppm; 4.66 A): 2 out of 4 assignments used, quality = 0.99: * H LYS 67 + HG3 LYS 67 OK 94 98 - 95 - 5.0=80, 565/1.8=21, 3.0/162=15, ~1235=12...(21) H LYS 67 + HG3 LYS 267 OK 78 98 - 80 - 565/1.8=19, 1984/4.0=11, 568=11, 3.0/162=10...(27) H ALA 96 - HG3 LYS 267 poor 9 65 - 14 - 126/7.7=3, 130/3.0=3, 1927/1.8=2, ~727=1 H ALA 96 - HG3 LYS 67 poor 9 65 - 14 - 130/2.9=3, 126/7.9=3, 1927/1.8=2, ~727=1 Peak 1930 from c13no.peaks (8.30, 1.57, 25.34 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.96: * H LYS 77 + HG3 LYS 77 OK 88 100 - 89 - 4.9=70, 3.0/2692=22, 1932/1.8=14, ~844=11...(15) H LYS 77 + HG3 LYS 277 OK 65 100 - 65 - 830=18, 3.0/2692=12, 1932/1.8=10, 2265/4.0=8...(20) HE1 HIS 75 - HG3 LYS 277 OK 25 97 - 26 - 44/1.8=12, 2265/4.0=3, 42/5.0=3, 2684/3.0=2...(8) HE1 HIS 75 - HG3 LYS 77 OK 24 97 - 25 - 44/1.8=12, 42/5.0=3, 2265/4.1=3, 2684/3.0=2...(7) H ASP 44 - HG3 LYS 277 OK 10 100 - 10 - 1932/1.8=2, 837/5.0=1, 1962/6.9=1, 2265/4.0=1 H ASP 44 - HG3 LYS 77 lone 9 100 - 9 - 1932/1.8=2, 1962/6.9=1, 837/5.0=1, 2265/4.1=1 H SER 63 - HG3 LYS 277 lone 1 60 - 1 - H SER 63 - HG3 LYS 77 lone 1 60 - 1 - Peak 1931 from c13no.peaks (4.28, 1.43, 25.29 ppm; 4.25 A): 0 out of 10 assignments used, low quality = 0.00: HA GLU 40 - HG2 LYS 277 poor 9 89 - 10 - 280=2, 3.6/938=2, 3.0/273=2 HA GLU 40 - HG2 LYS 77 lone 8 89 - 9 - 280=2, 3.0/273=2, 3.6/938=2 HA ALA 39 - HG2 LYS 277 lone 4 64 - 7 - 3.6/273=1 HA ALA 39 - HG2 LYS 77 lone 4 64 - 6 - 3.6/273=1 HA PRO 43 - HG2 LYS 277 lone 4 96 - 4 - 3.6/1932=1, 2616/5.0=1 HA PRO 43 - HG2 LYS 77 lone 4 96 - 4 - 3.6/1932=1, 2616/5.0=1 HA VAL 102 - HG2 LYS 277 lone 3 97 - 3 - HA VAL 102 - HG2 LYS 77 lone 3 97 - 3 - HA LEU 82 - HG2 LYS 277 lone 2 94 - 2 - HA LEU 82 - HG2 LYS 77 lone 2 94 - 2 - Peak 1932 from c13no.peaks (8.30, 1.42, 25.29 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.97: H LYS 77 + HG2 LYS 77 OK 91 99 - 91 - 4.9=70, 830/1.8=22, 3.0/844=16, ~2692=14...(18) H LYS 77 + HG2 LYS 277 OK 66 99 - 66 - 830/1.8=16, 3.0/844=9, 832=9, ~2692=8...(23) HE1 HIS 75 - HG2 LYS 277 OK 32 95 - 34 - 44=12, 1930/1.8=4, 5.3/2262=4, 2265/4.0=3...(11) HE1 HIS 75 - HG2 LYS 77 OK 31 95 - 32 - 44=12, 1930/1.8=4, 5.3/2262=4, 42/5.0=3...(10) H ASP 44 - HG2 LYS 277 OK 13 99 - 13 - 3.6/1931=3, 1930/1.8=2, 837/5.0=1, 1962/6.9=1 H ASP 44 - HG2 LYS 77 OK 12 99 - 12 - 3.6/1931=3, 1930/1.8=2, 1962/6.9=1, 837/5.0=1 H SER 63 - HG2 LYS 277 lone 1 59 - 2 - H SER 63 - HG2 LYS 77 lone 1 59 - 2 - Peak 1933 from c13no.peaks (7.89, 1.75, 26.98 ppm; 3.94 A): 2 out of 10 assignments used, quality = 0.93: H LEU 82 + HG LEU 82 OK 82 97 - 85 - 5.0=50, 3.0/1682=19, 2525/2.1=16, 1685/3.0=14...(14) H LEU 82 + HG LEU 282 OK 63 97 - 65 - 532=16, 2525/2.1=11, 3.0/1682=9, 1684/3.0=8...(20) H THR 64 - HG LEU 82 lone 9 93 - 10 - 248/3.7=2, 1685/3.0=2, 2525/2.1=2, ~1679=1 H THR 64 - HG LEU 282 lone 9 93 - 9 - 248/3.7=2, 2525/2.1=2, 1685/3.0=2, ~1679=1 H ALA 39 - HG LEU 282 poor 7 63 - 12 - ~1676=2, ~1677=2, 1684/3.0=2, 1685/3.0=2...(6) H ALA 39 - HG LEU 82 poor 7 63 - 12 - ~1676=2, ~1677=2, 1684/3.0=2, 1685/3.0=2...(6) H GLY 49 - HG LEU 282 lone 5 89 - 6 - 872/3.0=1, 6.9/1368=1 H GLY 49 - HG LEU 82 lone 5 89 - 6 - 872/3.0=1 H PHE 70 - HG LEU 82 lone 2 85 - 2 - H PHE 70 - HG LEU 282 lone 2 85 - 2 - Peak 1934 from c13no.peaks (7.30, 1.58, 26.98 ppm; 3.95 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H LEU 50 - HG LEU 50 Peak 1935 from c13no.peaks (8.05, 1.63, 27.62 ppm; 4.07 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1936 from c13no.peaks (8.05, 1.72, 27.62 ppm; 4.27 A): 2 out of 12 assignments used, quality = 0.72: * H ARG 94 + HG3 ARG 94 OK 67 82 - 82 - 4.9=65, 170/2.9=24, 59/5.1=19, 300/8.0=6...(7) H ARG 94 + HG3 ARG 294 OK 14 82 - 17 - 176=4, 170/3.0=3, 59/5.0=3, 300/7.8=2...(6) H ARG 94 - HG2 ARG 271 lone 2 48 - 3 - H ARG 94 - HG2 ARG 71 lone 1 48 - 3 - H ARG 94 - HG LEU 254 lone 1 30 - 3 - 170/3.0=1 H ARG 94 - HG LEU 54 lone 1 30 - 3 - 170/2.9=1 HE1 HIS 51 - HG3 ARG 294 lone 1 96 - 1 - HE1 HIS 51 - HG3 ARG 94 lone 1 96 - 1 - HE1 HIS 51 - HG2 ARG 271 lone 0 60 - 1 - HE1 HIS 51 - HG2 ARG 71 lone 0 60 - 1 - HE1 HIS 51 - HG LEU 54 lone 0 38 - 1 - HE1 HIS 51 - HG LEU 254 lone 0 38 - 1 - Peak 1937 from c13no.peaks (8.46, 1.65, 27.30 ppm; 4.35 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1938 from c13no.peaks (8.26, 1.65, 27.30 ppm; 3.53 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1939 from c13no.peaks (8.29, 1.67, 27.30 ppm; 3.73 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1940 from c13no.peaks (8.46, 1.67, 27.30 ppm; 4.37 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1941 from c13no.peaks (6.23, 2.95, 27.30 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.64: * HD2 HIS 69 + HB3 HIS 69 OK 51 51 - 100 - 4.0=100 HD2 HIS 69 + HB3 HIS 269 OK 26 51 - 52 - 495/3.9=11, 1945/1.8=10, 4.0/1419=8, 4.8/788=7...(15) Peak 1942 from c13no.peaks (6.76, 2.95, 27.30 ppm; 5.02 A): 0 out of 2 assignments used, low quality = 0.33: QE PHE 60 - HB3 HIS 269 OK 19 56 - 33 - 1946/1.8=18, ~188=4, 2.2/187=3, ~109=2...(7) ! QE PHE 60 - HB3 HIS 69 OK 18 56 - 32 - 1946/1.8=18, ~188=4, 2.2/187=3, 4.4/1419=2...(7) Peak 1943 from c13no.peaks (7.60, 2.95, 27.30 ppm; 3.93 A): 4 out of 4 assignments used, quality = 0.90: * H HIS 69 + HB3 HIS 69 OK 71 74 - 97 - 4.0=93, 1948/1.8=17, 495/4.0=7, 487/4.5=5...(11) H HIS 69 + HB3 HIS 269 OK 51 74 - 69 - 1948/1.8=12, 2458/3.0=10, 2.9/788=9, 482=8...(24) H LYS 80 + HB3 HIS 269 OK 15 90 - 16 - 1948/1.8=4, 2458/3.0=3, 1514/6.1=2, 645/7.7=1 H LYS 80 + HB3 HIS 69 OK 15 90 - 16 - 1948/1.8=4, 2458/3.0=3, 1514/6.1=2, 645/7.6=1 Peak 1944 from c13no.peaks (7.89, 2.95, 27.30 ppm; 4.59 A): 4 out of 8 assignments used, quality = 0.93: H PHE 70 + HB3 HIS 69 OK 75 75 - 100 - 4.5=100 H PHE 70 + HB3 HIS 269 OK 53 75 - 70 - 3.6/788=11, 487/3.9=10, 1524/3.9=9, 4.6/1943=9...(24) H THR 64 + HB3 HIS 269 OK 23 83 - 28 - 3.0/2631=4, 1949/1.8=4, ~2630=4, 487/3.9=3...(11) H THR 64 + HB3 HIS 69 OK 23 83 - 28 - 3.0/2631=4, 1949/1.8=4, ~2630=4, 487/4.0=3...(10) H LEU 82 - HB3 HIS 269 lone 7 82 - 8 - 7.0/1943=1, 1949/1.8=1, 3.6/2414=1 H LEU 82 - HB3 HIS 69 lone 7 82 - 8 - 7.0/1943=1, 1949/1.8=1, 3.6/2414=1 H GLY 49 - HB3 HIS 269 lone 6 79 - 8 - 864/5.7=1, 1949/1.8=1, 855/7.0=1, 487/3.9=1 H GLY 49 - HB3 HIS 69 lone 6 79 - 7 - 1949/1.8=1, 855/7.1=1, 487/4.0=1 Peak 1945 from c13no.peaks (6.23, 2.56, 27.30 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.66: * HD2 HIS 69 + HB2 HIS 69 OK 50 50 - 100 - 4.0=100 HD2 HIS 69 + HB2 HIS 269 OK 32 50 - 64 - 1941/1.8=17, 495/3.9=16, 4.8/789=12, 164/7.0=11...(12) Peak 1946 from c13no.peaks (6.76, 2.56, 27.30 ppm; 5.36 A): 0 out of 2 assignments used, low quality = 0.41: QE PHE 60 - HB2 HIS 269 OK 23 55 - 43 - 1942/1.8=22, 2.2/188=5, ~187=3, 2.2/109=3...(10) ! QE PHE 60 - HB2 HIS 69 OK 23 55 - 42 - 1942/1.8=22, 2.2/188=5, ~187=3, 2.2/109=3...(10) Peak 1947 from c13no.peaks (7.22, 2.56, 27.30 ppm; 5.38 A): 4 out of 4 assignments used, quality = 0.82: H ARG 71 + HB2 HIS 69 OK 47 68 - 69 - 7.6=36, 239/4.5=15, 645/4.0=11, 1495/1.8=10...(9) H ARG 71 + HB2 HIS 269 OK 43 68 - 64 - 239/4.3=14, 645/3.9=11, 2478/5.7=11, 1495/1.8=10...(12) H LEU 66 + HB2 HIS 269 OK 23 57 - 41 - 166/7.0=9, 3.0/2177=9, ~2178=8, ~2176=7...(9) H LEU 66 + HB2 HIS 69 OK 23 57 - 40 - 3.0/2177=9, 166/7.1=9, ~2178=8, ~2176=7...(8) Peak 1948 from c13no.peaks (7.60, 2.56, 27.30 ppm; 4.01 A): 4 out of 4 assignments used, quality = 0.89: * H HIS 69 + HB2 HIS 69 OK 71 72 - 99 - 4.0=99 H HIS 69 + HB2 HIS 269 OK 47 72 - 66 - 1943/1.8=13, 2.9/789=10, 2458/3.0=10, 483=10...(19) H LYS 80 + HB2 HIS 269 OK 15 88 - 17 - 1943/1.8=4, 2458/3.0=3, 1514/6.1=2, 645/7.7=1 H LYS 80 + HB2 HIS 69 OK 15 88 - 17 - 1943/1.8=4, 2458/3.0=3, 1514/6.1=2, 645/7.6=1 Peak 1949 from c13no.peaks (7.89, 2.56, 27.30 ppm; 5.25 A): 4 out of 8 assignments used, quality = 0.94: * H PHE 70 + HB2 HIS 69 OK 74 74 - 100 - 4.5=100 H PHE 70 + HB2 HIS 269 OK 54 74 - 74 - 3.6/789=14, 1944/1.8=12, 487/3.9=12, 1524/3.9=11...(18) H THR 64 + HB2 HIS 269 OK 29 81 - 36 - 1944/1.8=5, ~2630=5, 246=4, ~2631=4...(13) H THR 64 + HB2 HIS 69 OK 29 81 - 35 - 1944/1.8=5, ~2630=5, 246=4, ~2631=4...(13) H LEU 82 - HB2 HIS 269 poor 9 80 - 11 - 7.0/1948=2, 4.6/512=2, 1944/1.8=2, 4.7/736=1 H LEU 82 - HB2 HIS 69 poor 9 80 - 11 - 7.0/1948=2, 4.6/512=2, 1944/1.8=2, 4.7/736=1 H GLY 49 - HB2 HIS 269 poor 8 77 - 11 - 855/7.0=2, 864/5.7=2, 1944/1.8=1, 6.8/2554=1 H GLY 49 - HB2 HIS 69 poor 8 77 - 10 - 855/7.1=2, 1944/1.8=1, 6.8/2554=1, 864/6.6=1 Peak 1955 from c13no.peaks (2.97, 1.13, 26.33 ppm; 3.90 A): 2 out of 20 assignments used, quality = 0.99: * HD2 ARG 52 + HG3 ARG 52 OK 95 95 - 100 - 3.0=100 HD2 ARG 52 + HG3 ARG 252 OK 89 95 - 95 - 2131=24, 1.8/448=19, 2130/1.8=17, 3.0/1381=16...(32) HB2 TYR 59 - HG3 ARG 252 OK 28 85 - 33 - ~1873=5, ~91=4, ~1871=4, 1956/1.8=4...(10) HB2 TYR 59 - HG3 ARG 52 OK 27 85 - 32 - ~1873=5, ~91=5, ~1871=4, 1956/1.8=4...(10) HD2 ARG 94 - HG3 ARG 252 lone 6 95 - 7 - 7.3/174=4 HD2 ARG 94 - HG3 ARG 52 lone 6 95 - 6 - 7.3/174=4 HE3 LYS 76 - HG3 ARG 252 lone 3 95 - 3 - HB2 HIS 75 - HG3 ARG 252 lone 3 95 - 3 - HB2 HIS 75 - HG3 ARG 52 lone 2 95 - 2 - HD2 ARG 58 - HG3 ARG 252 lone 2 72 - 3 - HE3 LYS 76 - HG3 ARG 52 lone 2 95 - 2 - HD2 ARG 58 - HG3 ARG 52 lone 2 72 - 3 - HB3 HIS 69 - HG3 ARG 252 lone 1 85 - 2 - HB3 HIS 69 - HG3 ARG 52 lone 1 85 - 2 - HG SER 63 - HG3 ARG 252 lone 1 95 - 1 - HG SER 63 - HG3 ARG 52 lone 1 95 - 1 - HE3 LYS 67 - HG3 ARG 252 lone 1 90 - 1 - HE3 LYS 67 - HG3 ARG 52 lone 1 90 - 1 - HE3 LYS 80 - HG3 ARG 252 lone 1 80 - 1 - HE3 LYS 80 - HG3 ARG 52 lone 1 80 - 1 - Peak 1956 from c13no.peaks (2.97, 1.27, 26.33 ppm; 3.78 A): 2 out of 20 assignments used, quality = 1.00: * HD2 ARG 52 + HG2 ARG 52 OK 98 98 - 100 - 3.0=100 HD2 ARG 52 + HG2 ARG 252 OK 92 98 - 93 - 2130=21, 2131/1.8=17, 1.8/447=16, 3.0/1381=15...(32) HB2 TYR 59 - HG2 ARG 252 OK 28 90 - 32 - 2.5/92=4, ~1873=4, ~91=4, ~1871=4...(10) HB2 TYR 59 - HG2 ARG 52 OK 28 90 - 31 - ~1873=4, 2.5/92=4, ~91=4, ~1871=4...(10) HD2 ARG 58 - HG2 ARG 252 lone 3 77 - 4 - HD2 ARG 94 - HG2 ARG 252 lone 3 98 - 3 - HD2 ARG 58 - HG2 ARG 52 lone 3 77 - 4 - HD2 ARG 94 - HG2 ARG 52 lone 3 98 - 3 - HE3 LYS 76 - HG2 ARG 252 lone 2 98 - 2 - HE3 LYS 76 - HG2 ARG 52 lone 2 98 - 2 - HB2 HIS 75 - HG2 ARG 252 lone 2 98 - 2 - HB2 HIS 75 - HG2 ARG 52 lone 2 98 - 2 - HB3 HIS 69 - HG2 ARG 252 lone 1 90 - 2 - HB3 HIS 69 - HG2 ARG 52 lone 1 90 - 2 - HG SER 63 - HG2 ARG 252 lone 1 98 - 1 - HG SER 63 - HG2 ARG 52 lone 1 98 - 1 - HE3 LYS 67 - HG2 ARG 252 lone 1 95 - 1 - HE3 LYS 67 - HG2 ARG 52 lone 1 95 - 1 - HE3 LYS 80 - HG2 ARG 252 lone 1 85 - 1 - HE3 LYS 80 - HG2 ARG 52 lone 1 85 - 1 - Peak 1957 from c13no.peaks (1.42, 1.13, 26.33 ppm; 3.80 A): 2 out of 14 assignments used, quality = 0.97: * HB3 ARG 52 + HG3 ARG 52 OK 85 85 - 100 - 2.9=100 HB3 ARG 52 + HG3 ARG 252 OK 82 85 - 97 - 1205=22, 1.8/1198=18, 1204/1.8=16, 2.9/1381=15...(41) QB ALA 55 - HG3 ARG 252 OK 10 93 - 11 - 8.3/762=2, 755/5.0=2, 1959/1.8=1, 398/8.4=1 HB2 LEU 79 - HG3 ARG 252 poor 10 65 - 15 - 1.8/1958=2, 1959/1.8=2, ~1960=1, 1201/3.0=1 HB2 LEU 79 - HG3 ARG 52 poor 9 65 - 14 - 1.8/1958=2, 1959/1.8=1, ~1960=1, 1201/2.9=1 QB ALA 55 - HG3 ARG 52 poor 9 93 - 10 - 8.3/762=3, 1959/1.8=1, 398/8.1=1 QB ALA 39 - HG3 ARG 252 lone 7 95 - 7 - 2133/3.0=1, 1959/1.8=1 QB ALA 39 - HG3 ARG 52 lone 7 95 - 7 - 1959/1.8=1, 2133/3.0=1 HG2 LYS 77 - HG3 ARG 252 lone 6 95 - 6 - 2262/3.0=2 HG2 LYS 77 - HG3 ARG 52 lone 5 95 - 6 - 2262/3.0=2 HG2 ARG 78 - HG3 ARG 252 lone 4 90 - 4 - HG2 ARG 78 - HG3 ARG 52 lone 3 90 - 4 - QB ALA 57 - HG3 ARG 52 lone 2 62 - 4 - ~479=1 QB ALA 57 - HG3 ARG 252 lone 2 62 - 4 - Peak 1958 from c13no.peaks (1.60, 1.13, 26.33 ppm; 4.15 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 52 + HG3 ARG 52 OK 94 94 - 100 - 2.9=100 HB2 ARG 52 + HG3 ARG 252 OK 92 94 - 99 - 1198=25, 1.8/1205=21, 1197/1.8=20, 2.9/1381=17...(40) HB3 LEU 79 - HG3 ARG 252 OK 18 95 - 19 - 1960/1.8=2, 1202/3.0=2, 1.8/1957=2, 446/3.0=2...(8) HB3 LEU 79 - HG3 ARG 52 OK 17 95 - 18 - 1960/1.8=2, 1202/2.9=2, 1.8/1957=2, 2128/3.0=2...(8) HB2 LEU 82 - HG3 ARG 252 OK 15 92 - 17 - ~2127=3, ~2132=3, 1960/1.8=2, 446/3.0=2...(6) HB2 LEU 82 - HG3 ARG 52 OK 15 92 - 16 - ~2127=3, ~2132=3, 1960/1.8=2, 2128/3.0=2...(6) HG LEU 50 - HG3 ARG 252 OK 14 74 - 19 - 738/4.9=3, 1202/3.0=3, 1960/1.8=2, ~1342=2...(11) HG LEU 50 - HG3 ARG 52 OK 12 74 - 16 - 434/7.5=2, 738/4.7=2, 1960/1.8=2, 1202/2.9=2...(8) HB2 PRO 46 - HG3 ARG 252 lone 2 62 - 3 - HB2 PRO 46 - HG3 ARG 52 lone 2 62 - 3 - HD2 LYS 76 - HG3 ARG 252 lone 2 60 - 3 - HD2 LYS 76 - HG3 ARG 52 lone 2 60 - 3 - Peak 1959 from c13no.peaks (1.42, 1.27, 26.33 ppm; 3.54 A): 2 out of 14 assignments used, quality = 0.99: * HB3 ARG 52 + HG2 ARG 52 OK 90 90 - 100 - 2.9=100 HB3 ARG 52 + HG2 ARG 252 OK 85 90 - 95 - 1204=19, 1.8/1197=16, 1205/1.8=14, 2.9/1381=14...(41) HB2 LEU 79 - HG2 ARG 252 poor 9 70 - 13 - 1.8/1960=2, 1957/1.8=1, ~1958=1, 1201/3.0=1 HB2 LEU 79 - HG2 ARG 52 poor 9 70 - 13 - 1.8/1960=2, 1957/1.8=1, ~1958=1, 1201/2.9=1 QB ALA 55 - HG2 ARG 252 lone 9 97 - 9 - 8.3/760=2, 755/5.0=1, 1957/1.8=1 QB ALA 55 - HG2 ARG 52 lone 8 97 - 9 - 8.3/760=2, 1957/1.8=1, 398/8.1=1 QB ALA 39 - HG2 ARG 252 lone 6 98 - 6 - 2133/3.0=1 QB ALA 39 - HG2 ARG 52 lone 6 98 - 6 - HG2 LYS 77 - HG2 ARG 252 lone 5 98 - 5 - 2262/3.0=2 HG2 LYS 77 - HG2 ARG 52 lone 5 98 - 5 - 2262/3.0=2 HG2 ARG 78 - HG2 ARG 52 lone 3 95 - 3 - HG2 ARG 78 - HG2 ARG 252 lone 3 95 - 3 - QB ALA 57 - HG2 ARG 52 lone 3 67 - 4 - ~479=1 QB ALA 57 - HG2 ARG 252 lone 3 67 - 4 - Peak 1960 from c13no.peaks (1.60, 1.27, 26.33 ppm; 3.85 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 52 + HG2 ARG 52 OK 98 98 - 100 - 2.9=100 HB2 ARG 52 + HG2 ARG 252 OK 95 98 - 97 - 1197=23, 1.8/1204=19, 1198/1.8=18, 2.9/1381=16...(40) HB3 LEU 79 - HG2 ARG 252 OK 16 98 - 16 - 1958/1.8=2, 1202/3.0=2, 1.8/1959=2, 446/3.0=1...(6) HB3 LEU 79 - HG2 ARG 52 OK 16 98 - 16 - 1958/1.8=2, 1202/2.9=2, 1.8/1959=2, 2128/3.0=1...(6) HG LEU 50 - HG2 ARG 252 OK 15 79 - 19 - 738/4.9=2, 1202/3.0=2, 1958/1.8=2, ~1342=2...(9) HB2 LEU 82 - HG2 ARG 252 OK 14 97 - 15 - ~2127=3, ~2132=2, 1958/1.8=2, 446/3.0=2...(6) HB2 LEU 82 - HG2 ARG 52 OK 14 97 - 14 - ~2127=2, ~2132=2, 1958/1.8=2, 2128/3.0=2...(6) HG LEU 50 - HG2 ARG 52 OK 12 79 - 15 - 434/7.5=2, 738/4.7=2, 1202/2.9=1, 1958/1.8=1 HB2 PRO 46 - HG2 ARG 252 lone 2 67 - 3 - HB2 PRO 46 - HG2 ARG 52 lone 2 67 - 3 - HD2 LYS 76 - HG2 ARG 252 lone 2 65 - 3 - HD2 LYS 76 - HG2 ARG 52 lone 2 65 - 2 - Peak 1961 from c13no.peaks (7.65, 3.71, 60.22 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.79: * H LYS 76 + HA LYS 76 OK 59 59 - 100 - 3.0=100 H LYS 76 + HA LYS 276 OK 49 59 - 83 - 610=17, 827/3.6=14, 1925/4.1=10, 1922/4.1=10...(29) HE21 GLN 89 - HA LYS 276 lone 0 39 - 1 - HE21 GLN 89 - HA LYS 76 lone 0 39 - 1 - Peak 1962 from c13no.peaks (8.30, 3.71, 60.22 ppm; 4.73 A): 6 out of 8 assignments used, quality = 0.94: * H LYS 77 + HA LYS 76 OK 62 62 - 100 - 3.6=100 H LYS 77 + HA LYS 276 OK 54 62 - 88 - 827/3.0=19, 831=18, 4.7/1961=12, 5.3/827=11...(37) H ASP 44 + HA LYS 276 OK 24 62 - 39 - 5.0/762=16, 5.6/391=14, 1302/3.0=2, 837/6.4=2...(10) H ASP 44 + HA LYS 76 OK 24 62 - 38 - 5.0/762=15, 5.6/391=13, 837/5.8=2, 842/391=2...(10) HE1 HIS 75 + HA LYS 276 OK 23 57 - 41 - 4.2/1964=7, 7.5/1961=6, 1302/3.0=5, 44/6.9=4...(14) HE1 HIS 75 + HA LYS 76 OK 22 57 - 39 - 4.2/1964=8, 1302/3.0=7, 5.3/2645=4, 44/6.9=4...(13) H SER 63 - HA LYS 276 lone 1 30 - 4 - H SER 63 - HA LYS 76 lone 1 30 - 3 - Peak 1963 from c13no.peaks (7.85, 3.71, 60.22 ppm; 4.47 A): 2 out of 10 assignments used, quality = 0.50: H LEU 79 + HA LYS 276 OK 30 49 - 60 - 589=19, 4.0/1656=14, 4.0/2578=13, 4.7/2188=12...(16) * H LEU 79 + HA LYS 76 OK 28 49 - 57 - 589=18, 4.0/1656=13, 4.0/2578=12, 4.7/2188=11...(14) H SER 83 - HA LYS 76 lone 3 62 - 5 - H SER 83 - HA LYS 276 lone 3 62 - 5 - H LEU 82 - HA LYS 276 lone 3 35 - 7 - 8.8/2188=3 H LEU 82 - HA LYS 76 lone 2 35 - 7 - 8.8/2188=3 H SER 72 - HA LYS 276 lone 2 37 - 5 - H SER 72 - HA LYS 76 lone 2 37 - 5 - H ALA 39 - HA LYS 276 lone 1 59 - 2 - H ALA 39 - HA LYS 76 lone 1 59 - 2 - Peak 1964 from c13no.peaks (7.12, 3.71, 60.22 ppm; 5.11 A): 4 out of 6 assignments used, quality = 0.71: * HD2 HIS 75 + HA LYS 76 OK 37 59 - 63 - 8.0=26, 615/3.0=12, 2407/4.1=11, 2681/4.1=9...(13) HD2 HIS 75 + HA LYS 276 OK 34 59 - 58 - 2407/4.1=12, 2681/4.1=10, 615/3.0=10, 6.4/1961=9...(15) QD TYR 87 + HA LYS 276 OK 17 59 - 29 - 4.5/258=16, 2407/4.1=3, 2681/4.1=2, 256/258=2...(6) QD TYR 87 + HA LYS 76 OK 16 59 - 26 - 4.5/258=14, 256/258=2, 2407/4.1=2, 2681/4.1=2 HD22 ASN 65 - HA LYS 276 lone 3 42 - 6 - 615/3.0=1 HD22 ASN 65 - HA LYS 76 lone 2 42 - 6 - 615/3.0=1 Peak 1965 from c13no.peaks (1.86, 3.81, 60.97 ppm; 3.75 A): 4 out of 18 assignments used, quality = 0.81: HB3 LEU 66 + HA SER 263 OK 49 97 - 51 - 1.8/1966=10, 3.1/2383=10, 3.1/2708=8, 3.0/1967=7...(12) * HB3 LEU 66 + HA SER 63 OK 48 97 - 50 - 1.8/1966=10, 3.1/2383=9, 3.1/2708=8, 3.0/1967=7...(13) HB3 LYS 67 + HA SER 263 OK 14 52 - 28 - 3.9/1977=8, 7.0/2383=4, 7.0/2708=3, 7.2/1966=2...(6) HB3 LYS 67 + HA SER 63 OK 14 52 - 27 - 3.9/1977=8, 7.0/2383=4, 7.0/2708=3, 7.2/1966=2...(6) HB3 ARG 71 - HA SER 263 lone 7 97 - 7 - HB3 LEU 54 - HA SER 263 lone 7 94 - 7 - 1880/5.3=2 HB3 ARG 71 - HA SER 63 lone 7 97 - 7 - HB3 LEU 54 - HA SER 63 lone 7 94 - 7 - 1880/5.4=2 HB3 HIS 75 - HA SER 263 lone 6 67 - 9 - ~2674=3, ~2619=1 HB3 HIS 75 - HA SER 63 lone 6 67 - 9 - ~2674=3 HG3 ARG 71 - HA SER 263 lone 3 76 - 4 - HG3 ARG 71 - HA SER 63 lone 3 76 - 4 - HB3 ARG 94 - HA SER 263 lone 2 96 - 2 - HB3 ARG 94 - HA SER 63 lone 2 96 - 2 - HB2 ARG 78 - HA SER 263 lone 1 62 - 2 - HB2 ARG 78 - HA SER 63 lone 1 62 - 2 - HB VAL 102 - HA SER 263 lone 1 65 - 1 - HB VAL 102 - HA SER 63 lone 1 65 - 1 - Peak 1966 from c13no.peaks (1.02, 3.81, 60.97 ppm; 4.30 A): 4 out of 6 assignments used, quality = 0.92: HB2 LEU 66 + HA SER 263 OK 61 96 - 64 - 3.1/2383=13, 1.8/1965=12, 3.1/2708=11, 4.2/1977=10...(14) * HB2 LEU 66 + HA SER 63 OK 59 96 - 62 - 3.1/2383=13, 1.8/1965=12, 3.1/2708=11, 4.2/1977=10...(13) QG2 ILE 61 + HA SER 63 OK 30 90 - 33 - 8.2=14, 1574/6.3=7, 2636/5.4=6, 3.1/1967=4...(6) QG2 ILE 61 + HA SER 263 OK 25 90 - 28 - 2636/5.4=6, 1574/6.4=6, 3.1/1967=4, 7.1/1976=2...(10) QB ALA 95 - HA SER 263 lone 1 54 - 1 - QB ALA 95 - HA SER 63 lone 1 54 - 1 - Peak 1967 from c13no.peaks (0.92, 3.81, 60.97 ppm; 4.14 A): 6 out of 10 assignments used, quality = 0.89: HG LEU 66 + HA SER 263 OK 53 92 - 58 - 2.1/2383=14, 2.1/2708=11, 3.0/1966=10, 3.0/1965=9...(10) * HG LEU 66 + HA SER 63 OK 52 92 - 57 - 2.1/2383=14, 2.1/2708=11, 3.0/1966=10, 3.0/1965=9...(11) QD1 ILE 61 + HA SER 263 OK 25 87 - 28 - 2160/5.4=6, 2163/6.4=5, 3.1/1966=4, 2159/6.0=3...(9) QD1 ILE 61 + HA SER 63 OK 21 87 - 25 - 2160/5.4=6, 2163/6.3=6, 3.1/1966=5, 2159/6.3=3...(6) QD1 LEU 50 + HA SER 263 OK 11 93 - 12 - 1680/5.3=4, 1686/3.6=3 QD1 LEU 50 + HA SER 63 OK 10 93 - 11 - 1680/5.4=4, 1686/3.6=3 QD2 LEU 82 - HA SER 263 lone 2 81 - 3 - QD2 LEU 82 - HA SER 63 lone 2 81 - 3 - QG2 VAL 84 - HA SER 63 lone 1 54 - 1 - QG2 VAL 84 - HA SER 263 lone 1 54 - 1 - Peak 1968 from c13no.peaks (7.90, 3.92, 62.99 ppm; 4.78 A): 4 out of 8 assignments used, quality = 0.81: * H THR 64 + HB2 SER 63 OK 62 62 - 100 - 4.4=100 H THR 64 + HB2 SER 263 OK 35 62 - 57 - 249=13, 3.6/147=10, 1972/1.8=8, 684/4.0=8...(13) H PHE 70 + HB2 SER 263 OK 12 57 - 21 - 249=5, 1972/1.8=4, 1978/3.0=3, 684/4.0=3...(7) H PHE 70 + HB2 SER 63 OK 12 57 - 20 - 249=4, 1972/1.8=4, 1978/3.0=3, 684/4.1=2...(6) H GLY 49 - HB2 SER 263 lone 3 59 - 5 - 864/3.0=1, 1972/1.8=1 H GLY 49 - HB2 SER 63 lone 3 59 - 5 - 864/3.0=1, 1972/1.8=1 H LEU 82 - HB2 SER 63 lone 2 52 - 4 - 1497/6.2=1 H LEU 82 - HB2 SER 263 lone 2 52 - 4 - 1497/6.4=1 Peak 1969 from c13no.peaks (8.05, 3.92, 62.99 ppm; 5.01 A): 2 out of 6 assignments used, quality = 0.50: HE1 HIS 51 + HB2 SER 263 OK 30 58 - 51 - 55=22, 1973/1.8=20, 685/4.0=10, 56/3.0=9...(6) * HE1 HIS 51 + HB2 SER 63 OK 29 58 - 50 - 55=21, 1973/1.8=19, 685/4.1=9, 56/3.0=9...(6) H ARG 94 - HB2 SER 263 lone 1 53 - 2 - H ARG 94 - HB2 SER 63 lone 1 53 - 2 - H ALA 96 - HB2 SER 263 lone 1 30 - 2 - H ALA 96 - HB2 SER 63 lone 1 30 - 2 - Peak 1970 from c13no.peaks (8.34, 3.92, 62.99 ppm; 4.17 A): 2 out of 6 assignments used, quality = 0.74: * H SER 63 + HB2 SER 63 OK 62 62 - 100 - 4.1=100 H SER 63 + HB2 SER 263 OK 32 62 - 52 - 683=14, 3.0/147=10, 1974/1.8=7, 682/3.0=7...(13) HE1 HIS 69 - HB2 SER 263 poor 9 60 - 15 - 50/5.8=4, 1974/1.8=3, 1976/3.0=2, 322/2.8=1 HE1 HIS 69 - HB2 SER 63 poor 8 60 - 14 - 1974/1.8=3, 50/6.4=3, 1976/3.0=2, 322/2.8=1 H TYR 59 - HB2 SER 263 lone 6 64 - 9 - 1976/3.0=2, 1974/1.8=2, 1331/7.4=1, 2146/5.8=1 H TYR 59 - HB2 SER 63 lone 6 64 - 9 - 1976/3.0=2, 1974/1.8=2, 1331/6.8=2, 2146/6.4=1 Peak 1971 from c13no.peaks (3.92, 3.81, 63.02 ppm; 2.83 A): 2 out of 4 assignments used, quality = 0.51: * HB2 SER 63 + HB3 SER 63 OK 45 45 - 100 - 1.8=100 HB2 SER 63 + HB3 SER 263 OK 11 45 - 24 - 147/3.0=5, 85=4, 683/4.0=3, ~147=2...(10) HA ALA 57 - HB3 SER 263 lone 1 34 - 1 - HA ALA 57 - HB3 SER 63 lone 0 34 - 1 - Peak 1972 from c13no.peaks (7.90, 3.81, 63.02 ppm; 5.06 A): 2 out of 8 assignments used, quality = 0.55: * H THR 64 + HB3 SER 63 OK 43 43 - 100 - 4.4=100 H THR 64 + HB3 SER 263 OK 21 43 - 49 - 249/1.8=13, 684/4.0=9, 1978/3.0=8, 4.4/1971=7...(11) H PHE 70 - HB3 SER 263 poor 9 39 - 23 - 249/1.8=5, 1978/3.0=3, 684/4.0=3, 7.6/1974=1...(6) H PHE 70 - HB3 SER 63 poor 9 39 - 22 - 249/1.8=4, 1978/3.0=3, 684/4.1=3, 7.6/1974=1...(7) H GLY 49 - HB3 SER 263 lone 3 41 - 6 - 864/3.0=2, 684/4.0=1, 1968/1.8=1 H GLY 49 - HB3 SER 63 lone 2 41 - 6 - 864/3.0=1, 1968/1.8=1, 684/4.1=1 H LEU 82 - HB3 SER 63 lone 2 35 - 4 - 1497/6.2=1 H LEU 82 - HB3 SER 263 lone 2 35 - 4 - 1497/6.4=1 Peak 1973 from c13no.peaks (8.06, 3.81, 63.02 ppm; 4.85 A): 0 out of 4 assignments used, low quality = 0.37: HE1 HIS 51 - HB3 SER 263 OK 21 45 - 47 - 55/1.8=23, 685/4.0=12, 56=11, 56/3.0=9 ! HE1 HIS 51 - HB3 SER 63 OK 20 45 - 45 - 55/1.8=22, 685/4.1=11, 56=10, 56/3.0=9 H ARG 94 - HB3 SER 263 lone 1 27 - 2 - H ARG 94 - HB3 SER 63 lone 1 27 - 2 - Peak 1974 from c13no.peaks (8.35, 3.81, 63.02 ppm; 4.30 A): 2 out of 8 assignments used, quality = 0.46: * H SER 63 + HB3 SER 63 OK 36 36 - 100 - 4.1=100 H SER 63 + HB3 SER 263 OK 15 36 - 42 - 1970/1.8=10, 1976/3.0=7, ~147=7, 4.1/1971=6...(11) HE1 HIS 69 - HB3 SER 263 poor 7 45 - 15 - 50/5.8=4, 1970/1.8=3, 1976/3.0=3, 322/2.8=1 HE1 HIS 69 - HB3 SER 63 poor 6 45 - 14 - 50/6.4=3, 1970/1.8=3, 1976/3.0=2, 322/2.8=1 H TYR 59 - HB3 SER 263 lone 4 40 - 9 - 1976/3.0=2, 1970/1.8=2, 1331/7.4=2, 2146/5.8=1 H TYR 59 - HB3 SER 63 lone 3 40 - 9 - 1976/3.0=2, 1970/1.8=2, 1331/6.8=2 H ALA 55 - HB3 SER 263 lone 0 24 - 1 - H ALA 55 - HB3 SER 63 lone 0 24 - 1 - Peak 1975 from c13no.peaks (7.26, 3.81, 61.03 ppm; 4.36 A): 4 out of 6 assignments used, quality = 0.85: H LEU 66 + HA SER 263 OK 53 88 - 60 - 4.7/2383=10, 4.6/1977=10, 4.7/2708=9, 4.1/1966=9...(16) * H LEU 66 + HA SER 63 OK 49 88 - 56 - 4.7/2383=10, 4.6/1977=9, 4.7/2708=9, 4.1/1966=8...(13) H ARG 58 + HA SER 263 OK 20 100 - 20 - 664/6.2=7, 660/3.0=3, 419/6.4=2, 4.7/1976=1...(7) H ARG 58 + HA SER 63 OK 19 100 - 19 - 664/5.6=7, 660/3.0=3, 4.7/1976=1, 653/5.4=1...(7) H LEU 50 - HA SER 263 lone 5 59 - 9 - 598/3.6=1, 4.5/1967=1 H LEU 50 - HA SER 63 lone 4 59 - 8 - 598/3.6=1, 4.5/1967=1 Peak 1976 from c13no.peaks (8.35, 3.81, 61.03 ppm; 4.06 A): 2 out of 8 assignments used, quality = 0.94: * H SER 63 + HA SER 63 OK 89 89 - 100 - 3.0=100 H SER 63 + HA SER 263 OK 41 89 - 46 - 682=8, 1970/3.0=7, 4.1/147=7, 684/3.6=6...(13) HE1 HIS 69 - HA SER 263 OK 14 100 - 14 - 50/5.4=4, 1974/3.0=3, 1970/3.0=2, 245/3.6=1 HE1 HIS 69 - HA SER 63 OK 14 100 - 14 - 50/5.4=4, 1974/3.0=2, 1970/3.0=2, 245/3.6=1 H TYR 59 - HA SER 263 OK 11 95 - 12 - 4.7/1975=3, 1331/6.4=2, 2146/5.4=1, 1974/3.0=1 H TYR 59 - HA SER 63 OK 11 95 - 11 - 4.7/1975=2, 1331/6.3=2, 1974/3.0=1, 1970/3.0=1 H ALA 55 - HA SER 263 lone 2 64 - 3 - H ALA 55 - HA SER 63 lone 2 64 - 3 - Peak 1977 from c13no.peaks (7.98, 3.81, 61.03 ppm; 4.59 A): 2 out of 4 assignments used, quality = 0.83: H LYS 67 + HA SER 263 OK 60 99 - 60 - 5.0/2383=10, 4.2/1966=9, 5.0/2708=9, 4.6/1975=9...(16) * H LYS 67 + HA SER 63 OK 57 99 - 58 - 5.0/2383=10, 5.0/2708=9, 4.2/1966=9, 4.6/1975=8...(14) H ALA 57 - HA SER 263 lone 7 84 - 9 - 4.6/1975=3, 2.9/147=1 H ALA 57 - HA SER 63 lone 7 84 - 8 - 4.6/1975=3, 2.9/147=1 Peak 1978 from c13no.peaks (7.89, 3.81, 61.03 ppm; 4.71 A): 2 out of 10 assignments used, quality = 0.94: * H THR 64 + HA SER 63 OK 89 89 - 100 - 3.6=100 H THR 64 + HA SER 263 OK 44 89 - 50 - 249/3.0=9, 4.4/147=8, 684/3.0=8, 1972/3.0=7...(14) H PHE 70 - HA SER 263 OK 17 79 - 21 - 249/3.0=3, 1972/3.0=3, 684/3.0=3, 242/6.2=1 H PHE 70 - HA SER 63 OK 17 79 - 21 - 249/3.0=3, 1972/3.0=3, 684/3.0=2, 242/5.6=1 H GLY 49 - HA SER 263 lone 8 84 - 9 - 864=2 H GLY 49 - HA SER 63 lone 7 84 - 9 - 864=2 H LEU 82 - HA SER 63 lone 5 97 - 5 - 1497/5.4=2 H LEU 82 - HA SER 263 lone 5 97 - 5 - 1497/5.3=2 H ALA 39 - HA SER 263 lone 1 67 - 2 - H ALA 39 - HA SER 63 lone 1 67 - 2 - Peak 1979 from c13no.peaks (6.55, 3.78, 60.64 ppm; 4.04 A): 2 out of 2 assignments used, quality = 0.50: QD PHE 70 + HA LYS 267 OK 30 59 - 50 - 2.4/2189=10, 2.2/1987=8, 4.4/1985=7, 1906/6.4=5...(14) * QD PHE 70 + HA LYS 67 OK 29 59 - 50 - 2.4/2189=10, 2.2/1987=8, 4.4/1985=7, 1906/6.3=6...(14) Peak 1980 from c13no.peaks (8.00, 1.70, 29.69 ppm; 5.04 A): 4 out of 12 assignments used, quality = 0.82: * H LYS 67 + HD3 LYS 67 OK 58 65 - 89 - 6.1=56, 1927/2.9=19, 1928/2.9=18, 3.0/1234=11...(17) H LYS 67 + HD3 LYS 267 OK 46 65 - 70 - 565/3.0=17, 1928/3.0=15, 1984/5.1=9, 854/6.2=8...(19) H LYS 67 + HD3 LYS 276 OK 12 90 - 13 - 3.0/714=2, 565/1.8=2, 574/7.1=2, ~1235=2 H LYS 67 + HD3 LYS 76 OK 10 90 - 11 - 3.0/714=2, 565/1.8=2, ~1235=2, 574/8.2=1 H ALA 96 - HD3 LYS 67 poor 7 45 - 15 - 130=4, 126/8.8=3, 1927/2.9=2, 1928/2.9=2 H ALA 96 - HD3 LYS 267 poor 6 45 - 13 - 130=4, 1927/3.0=2, 1928/3.0=2, 1651/8.6=1 H ALA 96 - HD3 LYS 277 lone 2 52 - 4 - ~370=1 H ALA 96 - HD3 LYS 77 lone 2 52 - 4 - ~370=1 H LYS 67 - HD3 LYS 77 lone 2 74 - 2 - H LYS 67 - HD3 LYS 277 lone 2 74 - 2 - H ALA 96 - HD3 LYS 276 lone 2 67 - 2 - H ALA 96 - HD3 LYS 76 lone 2 67 - 2 - Peak 1983 from c13no.peaks (8.14, 3.78, 60.64 ppm; 4.40 A): 2 out of 16 assignments used, quality = 0.94: * H THR 68 + HA LYS 67 OK 85 85 - 100 - 3.6=100 H THR 68 + HA LYS 267 OK 59 85 - 69 - 854/3.0=15, 4.6/1984=10, 857/4.0=7, 847=6...(26) H ALA 95 - HA LYS 267 OK 11 93 - 11 - 60/4.0=3, 571/3.0=3, 57/5.8=1 H ALA 95 - HA LYS 67 OK 10 93 - 11 - 60/4.1=3, 571/3.0=3, 1894/4.8=1 H ASP 42 - HA LYS 67 lone 6 73 - 8 - 4.8/407=4 H ASP 42 - HA LYS 267 lone 5 73 - 7 - 4.8/407=3 H GLY 48 - HA LYS 67 lone 3 73 - 4 - H GLY 48 - HA LYS 267 lone 3 73 - 4 - H MET 98 - HA LYS 267 lone 2 84 - 2 - H MET 98 - HA LYS 67 lone 2 84 - 2 - H GLY 97 - HA LYS 267 lone 1 59 - 3 - H GLY 97 - HA LYS 67 lone 1 59 - 2 - H SER 100 - HA LYS 267 lone 1 92 - 1 - H SER 100 - HA LYS 67 lone 1 92 - 1 - H TYR 87 - HA LYS 267 lone 1 92 - 1 - H TYR 87 - HA LYS 67 lone 1 92 - 1 - Peak 1984 from c13no.peaks (7.98, 3.78, 60.64 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.97: * H LYS 67 + HA LYS 67 OK 92 92 - 100 - 3.0=100 H LYS 67 + HA LYS 267 OK 66 92 - 71 - 854/3.6=11, 565/4.0=10, 563=7, 1928/4.0=7...(31) H ALA 57 - HA LYS 67 lone 3 75 - 4 - H ALA 57 - HA LYS 267 lone 3 75 - 4 - Peak 1985 from c13no.peaks (7.93, 3.78, 60.64 ppm; 4.11 A): 0 out of 8 assignments used, low quality = 0.41: H PHE 70 - HA LYS 267 OK 24 61 - 38 - 4.4/1979=11, 4.1/2189=7, 4.6/1987=4, 6.4/1987=3...(10) ! H PHE 70 - HA LYS 67 OK 22 61 - 37 - 4.4/1979=11, 4.1/2189=7, 4.6/1987=4, 6.4/1987=3...(10) H GLN 81 - HA LYS 267 lone 7 86 - 8 - H GLN 81 - HA LYS 67 lone 7 86 - 8 - H GLY 49 - HA LYS 67 lone 2 56 - 4 - H GLY 49 - HA LYS 267 lone 2 56 - 4 - H ALA 57 - HA LYS 267 lone 1 54 - 2 - H ALA 57 - HA LYS 67 lone 1 54 - 2 - Peak 1987 from c13no.peaks (7.56, 3.78, 60.64 ppm; 4.62 A): 4 out of 8 assignments used, quality = 0.96: * QE PHE 70 + HA LYS 67 OK 61 93 - 65 - 2.2/1979=21, ~575=10, 141/6.3=9, 140/6.3=8...(13) QE PHE 70 + HA LYS 267 OK 61 93 - 65 - 2.2/1979=21, ~575=10, 141/6.4=9, 4.4/2189=8...(14) H HIS 69 + HA LYS 67 OK 50 66 - 76 - 6.8=31, 1228/3.6=16, 490/5.4=10, 489/6.2=9...(18) H HIS 69 + HA LYS 267 OK 48 66 - 73 - 1228/3.6=13, 490/5.4=10, 4.6/1985=9, 4.6/1983=8...(26) H ARG 78 - HA LYS 267 lone 3 54 - 6 - H ARG 78 - HA LYS 67 lone 3 54 - 6 - HE21 GLN 81 - HA LYS 267 lone 3 68 - 4 - 6.9/1985=2 HE21 GLN 81 - HA LYS 67 lone 3 68 - 4 - 6.9/1985=1 Peak 1994 from c13no.peaks (0.89, 0.64, 25.68 ppm; 3.16 A): 2 out of 10 assignments used, quality = 0.98: * HB2 LEU 45 + QD2 LEU 45 OK 93 93 - 100 - 3.1=100 HB2 LEU 45 + QD2 LEU 245 OK 68 93 - 73 - 3.1/834=9, 1009=7, 1011/2.1=7, 1010/3.1=6...(31) QG1 VAL 102 - QD2 LEU 245 lone 4 100 - 4 - 2494/1998=1 QG1 VAL 102 - QD2 LEU 45 lone 4 100 - 4 - 2494/1998=1 QD2 LEU 82 - QD2 LEU 45 lone 3 95 - 3 - QD2 LEU 82 - QD2 LEU 245 lone 3 95 - 3 - QG2 VAL 102 - QD2 LEU 245 lone 1 95 - 1 - QG2 VAL 102 - QD2 LEU 45 lone 1 95 - 1 - QD2 LEU 54 - QD2 LEU 245 lone 1 99 - 1 - QD2 LEU 54 - QD2 LEU 45 lone 1 99 - 1 - Peak 1995 from c13no.peaks (2.39, 0.64, 25.68 ppm; 4.19 A): 2 out of 8 assignments used, quality = 0.89: * HB3 ASP 42 + QD2 LEU 45 OK 67 100 - 68 - 2597=13, 1.8/1996=12, 1705/3.1=12, ~1701=11...(14) HB3 ASP 42 + QD2 LEU 245 OK 67 100 - 68 - 2597=13, 1.8/1996=12, 1705/3.1=12, ~1701=11...(14) HG2 GLN 81 - QD2 LEU 245 lone 2 98 - 2 - HG2 GLN 81 - QD2 LEU 45 lone 2 98 - 2 - HG3 GLN 89 - QD2 LEU 245 lone 1 98 - 1 - HG2 GLN 89 - QD2 LEU 245 lone 1 98 - 1 - HG2 GLN 89 - QD2 LEU 45 lone 1 98 - 1 - HG3 GLN 89 - QD2 LEU 45 lone 1 98 - 1 - Peak 1996 from c13no.peaks (2.60, 0.64, 25.68 ppm; 3.81 A): 4 out of 6 assignments used, quality = 0.88: HB2 ASP 42 + QD2 LEU 245 OK 49 93 - 53 - 1.8/1995=15, 1701/2.1=11, 1704/3.1=7, ~1705=7...(10) * HB2 ASP 42 + QD2 LEU 45 OK 48 93 - 52 - 1.8/1995=15, 1701/2.1=11, 1704/3.1=7, 4.0/504=7...(10) HB3 TYR 59 + QD2 LEU 245 OK 32 62 - 51 - 2.5/2008=10, 4.4/281=9, ~93=8, ~2671=6...(13) HB3 TYR 59 + QD2 LEU 45 OK 31 62 - 50 - 2.5/2008=10, 4.4/281=9, ~93=8, ~2671=6...(13) HB3 ASP 36 - QD2 LEU 245 lone 5 99 - 5 - HB3 ASP 36 - QD2 LEU 45 lone 4 99 - 4 - Peak 1997 from c13no.peaks (3.20, 0.64, 25.68 ppm; 4.99 A): 2 out of 8 assignments used, quality = 1.00: * HD3 PRO 46 + QD2 LEU 45 OK 97 100 - 97 - 5.3=82, 2062/2.1=24, 2061/3.1=19, ~2055=19...(17) HD3 PRO 46 + QD2 LEU 245 OK 92 100 - 92 - 2062/2.1=24, ~2055=19, 2061/3.1=17, 2065/3.9=14...(24) HD3 ARG 58 - QD2 LEU 245 OK 21 86 - 24 - 7.8/2008=6, 1691/3.1=3, 3.5/833=2, 3.0/1265=2...(9) HD3 ARG 58 - QD2 LEU 45 OK 20 86 - 23 - 7.8/2008=6, 1691/3.1=3, 3.5/833=2, 1689/3.1=2...(9) HD3 ARG 78 - QD2 LEU 245 OK 18 99 - 18 - 1735/3.1=4, 2667/2.1=2, ~1733=2, 1689/3.1=2...(6) HD3 ARG 78 - QD2 LEU 45 OK 17 99 - 17 - 1735/3.1=4, 2667/2.1=2, ~1733=2, 1689/3.1=2...(6) HD3 ARG 94 - QD2 LEU 245 lone 4 100 - 4 - HD3 ARG 94 - QD2 LEU 45 lone 4 100 - 4 - Peak 1998 from c13no.peaks (3.63, 0.64, 25.68 ppm; 4.27 A): 2 out of 2 assignments used, quality = 0.87: HA3 GLY 49 + QD2 LEU 245 OK 64 93 - 69 - 1.8/2095=19, 2094=16, 2097/3.1=11, ~2096=9...(18) * HA3 GLY 49 + QD2 LEU 45 OK 63 93 - 68 - 1.8/2095=19, 2094=16, 2097/3.1=11, ~2096=9...(18) Peak 1999 from c13no.peaks (3.79, 0.64, 25.68 ppm; 4.91 A): 2 out of 14 assignments used, quality = 0.99: * HD2 PRO 46 + QD2 LEU 45 OK 94 98 - 95 - 5.3=78, 2055/2.1=24, 2056/3.1=19, ~2062=18...(13) HD2 PRO 46 + QD2 LEU 245 OK 89 98 - 90 - 2055/2.1=24, ~2062=18, 2056/3.1=17, 1.8/1997=13...(21) HA THR 68 - QD2 LEU 245 OK 16 80 - 19 - 1888/5.4=4, 2666/2.1=2, 1687/3.1=2, 1887/6.6=2...(9) HA THR 68 - QD2 LEU 45 OK 15 80 - 19 - 1888/5.3=4, 2666/2.1=2, 1687/3.1=2, 1887/6.7=2...(9) HA PHE 70 - QD2 LEU 245 OK 13 93 - 14 - 1518/281=2, 1518/281=2, 2666/2.1=1, 2456/266=1 HA PHE 70 - QD2 LEU 45 OK 12 93 - 13 - 1518/281=3, 1518/281=2, 2666/2.1=1, 2456/266=1 HA LYS 67 - QD2 LEU 245 lone 9 99 - 9 - 3.6/2007=1, 1687/3.1=1, 2666/2.1=1 HA LYS 67 - QD2 LEU 45 lone 9 99 - 9 - 3.6/2007=1, 1687/3.1=1, 2666/2.1=1 HB3 SER 63 - QD2 LEU 245 lone 6 100 - 6 - HB3 SER 63 - QD2 LEU 45 lone 6 100 - 6 - HA SER 63 - QD2 LEU 245 lone 5 84 - 6 - HA SER 63 - QD2 LEU 45 lone 5 84 - 6 - HA3 GLY 99 - QD2 LEU 245 lone 3 60 - 6 - 4.7/2001=1, 6.4/2007=1 HA3 GLY 99 - QD2 LEU 45 lone 3 60 - 5 - 4.7/2001=1, 6.4/2007=1 Peak 2000 from c13no.peaks (3.95, 0.64, 25.68 ppm; 4.05 A): 4 out of 4 assignments used, quality = 0.91: HA2 GLY 49 + QD2 LEU 245 OK 65 95 - 68 - 2095=19, 1.8/1998=18, 2096/3.1=9, ~2097=8...(21) * HA2 GLY 49 + QD2 LEU 45 OK 64 95 - 68 - 2095=18, 1.8/1998=17, 2096/3.1=9, ~2097=7...(20) HA ILE 61 + QD2 LEU 245 OK 15 94 - 16 - 1693/3.1=2, 1694/3.1=1, 707/7.7=1, 2555/8.0=1...(6) HA ILE 61 + QD2 LEU 45 OK 14 94 - 15 - 1693/3.1=2, 707/7.3=1, 1694/3.1=1, 2555/8.4=1...(6) Peak 2001 from c13no.peaks (4.55, 0.64, 25.68 ppm; 4.48 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 45 + QD2 LEU 45 OK 100 100 - 100 - 4.0=100 HA LEU 45 + QD2 LEU 245 OK 91 100 - 91 - 379/2.1=24, 3.0/1994=16, 3.0/1579=14, 2608/2.1=14...(25) HA ARG 58 - QD2 LEU 245 OK 19 70 - 27 - 6.0/2008=7, 8.1/281=4, 6.1/1996=3, 1023/3.1=3...(9) HA ARG 58 - QD2 LEU 45 OK 18 70 - 26 - 6.0/2008=7, 8.1/281=4, 6.1/1996=3, 1023/3.1=2...(9) HA MET 98 - QD2 LEU 245 OK 12 100 - 12 - 3.0/2007=2, 2608/2.1=2, 2665/2.1=2, 1023/3.1=1...(6) HA MET 98 - QD2 LEU 45 OK 11 100 - 11 - 3.0/2007=2, 2608/2.1=2, 2665/2.1=1, 1023/3.1=1...(6) HA TYR 101 - QD2 LEU 245 lone 7 98 - 7 - 2608/2.1=1 HA TYR 101 - QD2 LEU 45 lone 7 98 - 7 - Peak 2003 from c13no.peaks (6.72, 0.64, 25.68 ppm; 4.29 A): 4 out of 4 assignments used, quality = 0.82: QE TYR 59 + QD2 LEU 245 OK 49 78 - 63 - 281=17, 2.2/2008=14, 228/2.1=14, ~93=11...(15) * QE TYR 59 + QD2 LEU 45 OK 48 78 - 62 - 281=17, 2.2/2008=13, 228/2.1=13, ~93=11...(14) QE PHE 60 + QD2 LEU 245 OK 19 94 - 21 - 276/2.1=6, 8.4/2008=3, 2670/2.1=3, ~2671=2...(6) QE PHE 60 + QD2 LEU 45 OK 17 94 - 19 - 276/2.1=5, 8.4/2008=3, 2670/2.1=3, ~2671=2 Peak 2006 from c13no.peaks (7.51, 0.64, 25.68 ppm; 4.80 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 45 + QD2 LEU 45 OK 100 100 - 100 - 4.6=100 H LEU 45 + QD2 LEU 245 OK 94 100 - 94 - 783/2.1=22, 1579=21, 782/3.1=16, 779/3.1=15...(28) H HIS 75 - QD2 LEU 245 OK 37 94 - 40 - 524/6.7=7, 527/5.4=6, 2672/2.1=4, 2592/2.1=4...(14) H HIS 75 - QD2 LEU 45 OK 35 94 - 37 - 524/7.1=6, 527/5.3=6, 2672/2.1=4, 2592/2.1=4...(14) H ARG 78 - QD2 LEU 245 OK 12 70 - 16 - 1667/3.1=2, 2672/2.1=2, 2592/2.1=2, 2059/5.4=1...(6) H ARG 78 - QD2 LEU 45 OK 11 70 - 15 - 1667/3.1=2, 2672/2.1=2, 2592/2.1=1, 2059/5.3=1...(6) Peak 2007 from c13no.peaks (8.13, 0.64, 25.68 ppm; 4.77 A): 10 out of 14 assignments used, quality = 0.94: * H ASP 42 + QD2 LEU 45 OK 43 93 - 46 - 504=18, 4.0/1995=15, 4.0/1996=10, 506/6.2=8...(6) H ASP 42 + QD2 LEU 245 OK 41 93 - 44 - 504=18, 4.0/1995=15, 4.0/1996=10, 506/6.5=5...(6) H GLY 48 + QD2 LEU 245 OK 39 93 - 42 - 6.1/1998=9, 6.1/2095=9, 4.7/868=7, 696/6.3=5...(12) H GLY 48 + QD2 LEU 45 OK 37 93 - 40 - 6.1/1998=9, 6.1/2095=9, 4.7/868=7, 691/7.3=7...(9) H MET 98 + QD2 LEU 245 OK 17 98 - 17 - 267/6.6=7, 268/3.9=2, 3.0/2001=2, ~2608=1 H MET 98 + QD2 LEU 45 OK 16 98 - 16 - 267/6.7=7, 268/4.0=2, 3.0/2001=1, ~2608=1 H THR 68 + QD2 LEU 245 OK 11 99 - 11 - 3.0/1999=2, ~2666=1 H TYR 87 + QD2 LEU 245 OK 11 96 - 12 - 257/6.6=5, 251/6.3=2, 254/7.5=1 H THR 68 + QD2 LEU 45 OK 11 99 - 11 - 3.0/1999=2, ~2666=1 H TYR 87 + QD2 LEU 45 OK 11 96 - 11 - 257/6.7=4, 251/6.4=2, 254/7.3=1 H SER 100 - QD2 LEU 245 lone 3 96 - 3 - H SER 100 - QD2 LEU 45 lone 3 96 - 3 - H ALA 95 - QD2 LEU 245 lone 3 98 - 3 - H ALA 95 - QD2 LEU 45 lone 3 98 - 3 - Peak 2008 from c13no.peaks (7.04, 0.64, 25.68 ppm; 5.09 A): 2 out of 2 assignments used, quality = 0.96: QD TYR 59 + QD2 LEU 245 OK 80 99 - 81 - 2.2/281=21, 93/2.1=20, ~228=15, 94/3.1=14...(24) * QD TYR 59 + QD2 LEU 45 OK 79 99 - 80 - 2.2/281=21, 93/2.1=20, ~228=14, 94/3.1=14...(22) Peak 2009 from c13no.peaks (7.97, 3.25, 30.89 ppm; 4.77 A): 2 out of 6 assignments used, quality = 0.93: * H ALA 57 + HB3 CYS 56 OK 82 82 - 100 - 4.4=100 H ALA 57 + HB3 CYS 256 OK 64 82 - 78 - 472/4.0=16, 473/1.8=15, 3.6/160=14, 2140/3.0=13...(18) H LYS 67 - HB3 CYS 256 lone 6 64 - 9 - 4.9/2023=2, 1327/7.6=1, 445/4.0=1, 2140/3.0=1 H LYS 67 - HB3 CYS 56 lone 5 64 - 8 - 4.9/2023=2, 1327/7.6=1 H GLN 81 - HB3 CYS 256 lone 3 60 - 5 - H GLN 81 - HB3 CYS 56 lone 3 60 - 4 - Peak 2010 from c13no.peaks (8.34, 3.25, 30.89 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.62: H TYR 59 + HB3 CYS 256 OK 40 83 - 49 - 4.9/2021=10, 6.6/105=9, 4.4/2022=7, 4.4/2023=7...(11) H TYR 59 + HB3 CYS 56 OK 36 83 - 43 - 4.9/2021=9, 4.7/2342=7, 4.4/2023=7, 4.4/2022=6...(10) H SER 63 - HB3 CYS 256 lone 8 81 - 10 - 7.8/2023=2, 4.4/2016=2, 8.6/2021=1, 660/7.6=1 H SER 63 - HB3 CYS 56 lone 7 81 - 9 - 7.8/2023=2, 4.4/2016=1, 8.6/2021=1, 660/7.6=1 HE1 HIS 69 - HB3 CYS 256 lone 3 75 - 4 - ! HE1 HIS 69 - HB3 CYS 56 lone 2 75 - 3 - Peak 2011 from c13no.peaks (8.94, 3.25, 30.89 ppm; 3.96 A): 2 out of 2 assignments used, quality = 0.92: * H CYS 56 + HB3 CYS 56 OK 80 83 - 97 - 4.0=94, 447/1.8=22, 472/4.4=12, 2143/6.2=6...(11) H CYS 56 + HB3 CYS 256 OK 59 83 - 71 - 448=18, 447/1.8=15, 3.0/160=12, 2138/3.0=12...(14) Peak 2012 from c13no.peaks (8.94, 2.65, 30.78 ppm; 4.17 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H CYS 56 - HB2 CYS 56 Peak 2013 from c13no.peaks (7.97, 2.65, 30.78 ppm; 5.10 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H ALA 57 - HB2 CYS 56 Peak 2014 from c13no.peaks (3.23, 2.66, 30.86 ppm; 3.23 A): 2 out of 10 assignments used, quality = 0.54: * HB3 CYS 56 + HB2 CYS 56 OK 41 41 - 100 - 1.8=100 HB3 CYS 56 + HB2 CYS 256 OK 22 41 - 55 - 2015=12, 3.0/161=8, 160/3.0=7, ~2015=7...(13) HD3 ARG 71 - HB2 CYS 256 lone 2 49 - 3 - HD3 ARG 71 - HB2 CYS 56 lone 1 49 - 3 - HD3 PRO 46 - HB2 CYS 256 lone 1 32 - 3 - 662/7.6=1 HD3 PRO 46 - HB2 CYS 56 lone 1 32 - 3 - 662/7.6=1 HD3 ARG 78 - HB2 CYS 256 lone 1 38 - 2 - HD3 ARG 78 - HB2 CYS 56 lone 1 38 - 2 - HD3 ARG 94 - HB2 CYS 256 lone 1 30 - 2 - HD3 ARG 94 - HB2 CYS 56 lone 0 30 - 2 - Peak 2015 from c13no.peaks (2.65, 3.25, 30.89 ppm; 3.14 A): 2 out of 4 assignments used, quality = 0.87: * HB2 CYS 56 + HB3 CYS 56 OK 79 79 - 100 - 1.8=100 HB2 CYS 56 + HB3 CYS 256 OK 41 79 - 53 - 2014=11, 3.0/160=8, 161/3.0=8, ~2014=6...(12) HG3 MET 98 - HB3 CYS 256 lone 3 81 - 3 - HG3 MET 98 - HB3 CYS 56 lone 2 81 - 3 - Peak 2016 from c13no.peaks (2.94, 3.25, 30.89 ppm; 3.91 A): 6 out of 10 assignments used, quality = 0.81: HD2 ARG 58 + HB3 CYS 256 OK 34 75 - 45 - 3.0/2021=9, 2017/1.8=6, ~2479=6, ~2018=6...(12) HD2 ARG 58 + HB3 CYS 56 OK 32 75 - 42 - 3.0/2021=9, 2017/1.8=6, ~2479=6, ~2018=6...(10) HB2 CYS 53 + HB3 CYS 256 OK 26 79 - 33 - 2232/1.8=15, 2250/4.0=9, 477/4.7=5, 2232/2015=2...(6) * HB2 CYS 53 + HB3 CYS 56 OK 25 79 - 31 - 2232/1.8=15, 2250/4.0=9, 477/4.4=5, 2243/7.6=2...(6) HB2 TYR 59 + HB3 CYS 256 OK 15 64 - 24 - 4.0/2010=7, 6.9/105=5, 7.5/2021=3, 6.6/2023=2...(8) HB2 TYR 59 + HB3 CYS 56 OK 13 64 - 21 - 4.0/2010=6, 6.9/105=3, 6.9/2342=2, 7.5/2021=2...(8) HB3 ASP 62 - HB3 CYS 256 lone 8 82 - 10 - 8.5/105=3, 2017/1.8=1, 4.4/2010=1 HB3 ASP 62 - HB3 CYS 56 lone 7 82 - 9 - 8.5/105=2, 2017/1.8=1, 4.4/2010=1 HB3 HIS 69 - HB3 CYS 256 lone 1 64 - 2 - HB3 HIS 69 - HB3 CYS 56 lone 1 64 - 2 - Peak 2017 from c13no.peaks (2.93, 2.66, 30.86 ppm; 4.06 A): 4 out of 10 assignments used, quality = 0.61: * HB2 CYS 53 + HB2 CYS 56 OK 23 57 - 40 - 2232=19, 2250/4.0=10, 477/4.4=6, 2016/1.8=6...(7) HB2 CYS 53 + HB2 CYS 256 OK 23 57 - 40 - 2232=19, 2250/4.0=10, 2016/1.8=6, 477/4.7=6...(7) HD2 ARG 58 + HB2 CYS 256 OK 19 42 - 46 - 3.0/2018=9, 2016/1.8=8, 3.5/1521=8, 3.5/1522=7...(11) HD2 ARG 58 + HB2 CYS 56 OK 19 42 - 45 - 3.0/2018=9, 2016/1.8=8, 3.5/1521=7, 3.5/1522=6...(10) HB2 TYR 59 - HB2 CYS 256 poor 6 32 - 20 - 6.6/1521=4, 6.9/656=4, 6.6/1522=4, 2016/1.8=4...(6) HB2 TYR 59 - HB2 CYS 56 poor 6 32 - 19 - 6.9/656=4, 6.6/1521=4, 6.6/1522=3, 2016/1.8=3...(6) HB3 ASP 62 - HB2 CYS 256 lone 4 57 - 7 - 2016/1.8=2 HB3 ASP 62 - HB2 CYS 56 lone 4 57 - 7 - 2016/1.8=2, 477/4.4=1 HB3 HIS 69 - HB2 CYS 256 lone 0 32 - 1 - HB3 HIS 69 - HB2 CYS 56 lone 0 32 - 1 - Peak 2018 from c13no.peaks (1.50, 2.66, 30.86 ppm; 4.58 A): 2 out of 8 assignments used, quality = 0.49: HG2 ARG 58 + HB2 CYS 256 OK 29 43 - 67 - 2021/1.8=15, 2479=14, 3.0/1521=11, 3.0/1522=10...(15) * HG2 ARG 58 + HB2 CYS 56 OK 28 43 - 65 - 2021/1.8=14, 2479=14, 3.0/1521=10, 3.0/1522=9...(15) HG12 ILE 61 - HB2 CYS 256 poor 10 45 - 21 - 2021/1.8=6, 2.1/2020=4, ~2023=4, 1.8/2019=3 HG12 ILE 61 - HB2 CYS 56 poor 9 45 - 20 - 2021/1.8=5, 2.1/2020=4, ~2023=4, 1.8/2019=3 HG2 LYS 76 - HB2 CYS 256 lone 1 57 - 2 - HG2 LYS 76 - HB2 CYS 56 lone 1 57 - 1 - HD2 LYS 80 - HB2 CYS 256 lone 0 29 - 1 - HD2 LYS 80 - HB2 CYS 56 lone 0 29 - 1 - Peak 2019 from c13no.peaks (1.34, 2.66, 30.86 ppm; 4.24 A): 4 out of 14 assignments used, quality = 0.72: HB3 ARG 58 + HB2 CYS 256 OK 32 54 - 59 - 1521=12, 3.0/2018=10, 1.8/1522=10, 4.0/656=10...(13) * HB3 ARG 58 + HB2 CYS 56 OK 31 54 - 58 - 1521=11, 3.0/2018=10, 4.0/656=10, 1.8/1522=9...(13) HG3 ARG 58 + HB2 CYS 256 OK 24 41 - 58 - 1.8/2018=13, ~2021=10, 3.0/1521=9, 3.0/1522=8...(13) HG3 ARG 58 + HB2 CYS 56 OK 23 41 - 57 - 1.8/2018=12, ~2021=9, 3.0/1521=9, 3.0/1522=8...(13) HG13 ILE 61 - HB2 CYS 256 poor 9 48 - 19 - 1.8/2018=4, ~2021=4, 2.1/2020=4, ~2023=4 HG13 ILE 61 - HB2 CYS 56 poor 8 48 - 17 - 1.8/2018=4, 2.1/2020=4, ~2021=3, ~2023=3 HG2 ARG 94 - HB2 CYS 256 lone 1 56 - 3 - HG2 ARG 94 - HB2 CYS 56 lone 1 56 - 2 - HB3 LEU 50 - HB2 CYS 256 lone 1 35 - 3 - HB3 LEU 50 - HB2 CYS 56 lone 1 35 - 3 - HG LEU 79 - HB2 CYS 56 lone 1 46 - 2 - HG LEU 79 - HB2 CYS 256 lone 1 46 - 2 - HG LEU 45 - HB2 CYS 256 lone 0 29 - 1 - HG LEU 45 - HB2 CYS 56 lone 0 29 - 1 - Peak 2020 from c13no.peaks (0.94, 2.66, 30.86 ppm; 4.86 A): 4 out of 12 assignments used, quality = 0.59: HB2 ARG 58 + HB2 CYS 256 OK 26 39 - 68 - 1.8/1521=15, 3.0/2479=13, 4.0/656=12, 2023/1.8=11...(15) * HB2 ARG 58 + HB2 CYS 56 OK 26 39 - 67 - 1.8/1521=14, 3.0/2018=13, 4.0/656=13, 2023/1.8=10...(14) QD1 ILE 61 + HB2 CYS 256 OK 14 56 - 25 - 2023/1.8=6, 2.1/2018=5, ~2021=5, 2.1/2019=3 QD1 ILE 61 + HB2 CYS 56 OK 13 56 - 24 - 2023/1.8=6, 2.1/2018=5, ~2021=4, 2.1/2019=3 HG LEU 66 - HB2 CYS 256 poor 7 55 - 12 - 2023/1.8=3, 1903/4.7=2, 2648/7.6=2, 2234/2232=1 HG LEU 66 - HB2 CYS 56 poor 7 55 - 12 - 2023/1.8=3, 1903/4.4=2, 2648/7.6=2, 2234/2232=1 QG2 VAL 84 - HB2 CYS 56 lone 3 50 - 7 - 93/3.0=2, 2023/1.8=1, 2.1/609=1 QG2 VAL 84 - HB2 CYS 256 lone 3 50 - 7 - 93/3.0=2, 2023/1.8=1, 2.1/609=1 QD1 LEU 50 - HB2 CYS 256 lone 3 54 - 5 - 2023/1.8=1 QD1 LEU 50 - HB2 CYS 56 lone 3 54 - 5 - 2023/1.8=1 QD2 LEU 82 - HB2 CYS 256 lone 1 23 - 3 - 476/4.7=1 QD2 LEU 82 - HB2 CYS 56 lone 1 23 - 3 - 476/4.4=1 Peak 2021 from c13no.peaks (1.50, 3.25, 30.89 ppm; 4.31 A): 4 out of 8 assignments used, quality = 0.73: HG2 ARG 58 + HB3 CYS 256 OK 41 66 - 62 - 2018/1.8=13, ~1521=8, 3.0/2022=8, 1.8/2022=8...(15) * HG2 ARG 58 + HB3 CYS 56 OK 38 66 - 57 - 2018/1.8=13, ~1521=7, 1.8/2022=7, 3.0/2022=7...(13) HG12 ILE 61 + HB3 CYS 256 OK 16 68 - 23 - 7.1/105=6, 2.1/2023=5, 2018/1.8=4, 1.8/2022=3...(6) HG12 ILE 61 + HB3 CYS 56 OK 14 68 - 20 - 2.1/2023=5, 2018/1.8=4, 7.1/105=4, 1.8/2022=3...(6) HG2 LYS 76 - HB3 CYS 256 lone 1 83 - 1 - HG2 LYS 76 - HB3 CYS 56 lone 1 83 - 1 - HD2 LYS 80 - HB3 CYS 256 lone 0 45 - 1 - HD2 LYS 80 - HB3 CYS 56 lone 0 45 - 1 - Peak 2022 from c13no.peaks (1.34, 3.25, 30.89 ppm; 4.09 A): 6 out of 14 assignments used, quality = 0.92: HB3 ARG 58 + HB3 CYS 256 OK 48 80 - 60 - 1521/1.8=11, 3.0/2021=10, 1.8/2023=8, ~1522=8...(15) * HB3 ARG 58 + HB3 CYS 56 OK 44 80 - 56 - 1521/1.8=11, 3.0/2021=10, 1.8/2023=8, ~1522=7...(12) HG3 ARG 58 + HB3 CYS 256 OK 38 62 - 62 - 1.8/2021=13, ~2479=9, ~2018=9, ~1521=7...(15) HG3 ARG 58 + HB3 CYS 56 OK 36 62 - 58 - 1.8/2021=12, ~2479=8, ~2018=8, ~1521=7...(13) HG13 ILE 61 + HB3 CYS 256 OK 16 73 - 23 - 1.8/2021=5, 7.1/105=5, 2.1/2023=5, ~2018=3...(6) HG13 ILE 61 + HB3 CYS 56 OK 15 73 - 20 - 1.8/2021=4, 2.1/2023=4, 7.1/105=3, ~2018=3...(6) HB3 LEU 50 - HB3 CYS 256 lone 3 54 - 5 - 3.7/2342=2 HB3 LEU 50 - HB3 CYS 56 lone 3 54 - 5 - 3.7/2342=1 HG2 ARG 94 - HB3 CYS 256 lone 2 83 - 2 - HG2 ARG 94 - HB3 CYS 56 lone 2 83 - 2 - HG LEU 79 - HB3 CYS 256 lone 1 69 - 1 - HG LEU 79 - HB3 CYS 56 lone 1 69 - 1 - HG LEU 45 - HB3 CYS 256 lone 1 45 - 1 - HG LEU 45 - HB3 CYS 56 lone 1 45 - 1 - Peak 2023 from c13no.peaks (0.94, 3.25, 30.89 ppm; 4.43 A): 6 out of 12 assignments used, quality = 0.82: HB2 ARG 58 + HB3 CYS 256 OK 39 60 - 66 - 3.0/2021=12, ~1521=10, 1.8/2022=10, 4.4/2010=9...(15) * HB2 ARG 58 + HB3 CYS 56 OK 37 60 - 61 - 3.0/2021=11, ~1521=10, 1.8/2022=9, 2020/1.8=8...(12) QD1 ILE 61 + HB3 CYS 256 OK 24 83 - 29 - 6.5/105=7, 2.1/2021=5, 2020/1.8=4, 2.1/2022=3...(7) QD1 ILE 61 + HB3 CYS 56 OK 21 83 - 26 - 6.5/105=5, 2.1/2021=5, 2020/1.8=4, ~2018=3...(8) HG LEU 66 + HB3 CYS 256 OK 11 80 - 13 - 2640/105=3, 2020/1.8=2, 2640/105=2, 1903/4.7=1 HG LEU 66 + HB3 CYS 56 OK 10 80 - 13 - 2640/105=3, 2020/1.8=2, 2640/105=2, 1903/4.4=2 QD1 LEU 50 - HB3 CYS 256 lone 5 80 - 6 - 4.5/2342=2 QD1 LEU 50 - HB3 CYS 56 lone 5 80 - 6 - 4.5/2342=1 QG2 VAL 84 - HB3 CYS 56 lone 4 75 - 6 - 93/3.0=2, 2020/1.8=1 QG2 VAL 84 - HB3 CYS 256 lone 4 75 - 6 - 93/3.0=2, 2020/1.8=1 QD2 LEU 82 - HB3 CYS 256 lone 1 36 - 3 - QD2 LEU 82 - HB3 CYS 56 lone 1 36 - 3 - 476/4.4=1 Peak 2024 from c13no.peaks (7.52, 4.11, 59.95 ppm; 3.73 A): 2 out of 8 assignments used, quality = 1.00: * H HIS 75 + HA HIS 75 OK 100 100 - 100 - 2.9=100 H HIS 75 + HA HIS 275 OK 58 100 - 58 - 520=13, 1280/3.6=12, 4.6/2025=7, 517/3.0=7...(20) H ARG 78 - HA HIS 275 OK 31 97 - 32 - 768=5, 614/3.6=5, 2026/3.0=4, 2387/3.0=3...(9) H ARG 78 - HA HIS 75 OK 28 97 - 29 - 614/3.6=5, 768=4, 2026/3.0=3, 826/7.0=2...(7) H LEU 45 - HA HIS 275 lone 4 90 - 5 - H LEU 45 - HA HIS 75 lone 4 90 - 5 - HE21 GLN 81 - HA HIS 275 lone 1 90 - 2 - HE21 GLN 81 - HA HIS 75 lone 1 90 - 1 - Peak 2025 from c13no.peaks (7.65, 4.11, 59.95 ppm; 4.36 A): 2 out of 4 assignments used, quality = 0.99: * H LYS 76 + HA HIS 75 OK 98 98 - 100 - 3.6=100 H LYS 76 + HA HIS 275 OK 76 98 - 78 - 1280/3.0=18, 613=17, 2028/3.0=15, 2388/3.0=11...(25) HE21 GLN 89 - HA HIS 275 lone 1 73 - 1 - HE21 GLN 89 - HA HIS 75 lone 1 73 - 1 - Peak 2026 from c13no.peaks (7.52, 2.98, 30.85 ppm; 4.18 A): 2 out of 8 assignments used, quality = 0.97: * H HIS 75 + HB2 HIS 75 OK 93 93 - 100 - 4.0=100 H HIS 75 + HB2 HIS 275 OK 60 93 - 65 - 1280/4.7=11, 517=11, 520/3.0=10, 4.6/2028=9...(20) H ARG 78 - HB2 HIS 275 OK 36 87 - 41 - 3.6/203=5, 2024/3.0=5, 614/4.7=4, 5.0/2262=4...(16) H ARG 78 - HB2 HIS 75 OK 31 87 - 36 - 614/4.7=4, 3.6/203=4, 2024/3.0=4, 5.0/2262=4...(12) H LEU 45 - HB2 HIS 275 lone 4 81 - 5 - 4.8/2619=1 H LEU 45 - HB2 HIS 75 lone 4 81 - 5 - 4.8/2619=1 HE21 GLN 81 - HB2 HIS 275 lone 1 78 - 2 - HE21 GLN 81 - HB2 HIS 75 lone 1 78 - 2 - Peak 2027 from c13no.peaks (1.86, 2.97, 30.85 ppm; 3.54 A): 4 out of 12 assignments used, quality = 0.71: HB3 HIS 75 + HB2 HIS 75 OK 52 52 - 100 - 1.8=100 HB3 HIS 75 + HB2 HIS 275 OK 24 52 - 46 - 4.7/2028=6, 2571/3.0=6, 3.0/676=5, 4.0/517=5...(16) HB3 ARG 71 + HB2 HIS 275 OK 11 93 - 12 - 2614=2, 214/4.0=2, 2571/3.0=1, 6.1/2619=1 HB3 ARG 71 + HB2 HIS 75 OK 10 93 - 11 - 2614=2, 214/4.0=2, 2571/3.0=1 HB3 LEU 66 - HB2 HIS 275 lone 8 92 - 9 - 2571/3.0=2, 3.0/2176=1 HB3 LEU 66 - HB2 HIS 75 lone 8 92 - 9 - 2571/3.0=2, 3.0/2176=1 HG3 ARG 71 - HB2 HIS 275 lone 7 83 - 9 - 3.0/2614=1, 2571/3.0=1, 214/4.0=1 HG3 ARG 71 - HB2 HIS 75 lone 7 83 - 8 - 3.0/2614=1, 2571/3.0=1, 214/4.0=1 HB3 LEU 54 - HB2 HIS 275 lone 3 94 - 3 - HB3 LEU 54 - HB2 HIS 75 lone 3 94 - 3 - HB3 ARG 94 - HB2 HIS 275 lone 2 92 - 2 - HB3 ARG 94 - HB2 HIS 75 lone 2 92 - 2 - Peak 2028 from c13no.peaks (7.65, 2.98, 30.85 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.93: * H LYS 76 + HB2 HIS 75 OK 79 89 - 89 - 4.7=75, 2388/1.8=17, 1280/4.0=15, 615/4.0=8...(19) H LYS 76 + HB2 HIS 275 OK 66 89 - 75 - 1280/3.9=14, 2388/1.8=13, 2025/3.0=13, 609=9...(28) HE21 GLN 89 - HB2 HIS 275 lone 1 63 - 1 - HE21 GLN 89 - HB2 HIS 75 lone 1 63 - 1 - Peak 2030 from c13no.peaks (0.93, 3.29, 29.89 ppm; 4.27 A): 4 out of 10 assignments used, quality = 0.93: HG LEU 66 + HB2 HIS 251 OK 59 83 - 72 - 1896/1.8=21, 2482=21, 1897/3.0=15, 3.0/2703=12...(14) * HG LEU 66 + HB2 HIS 51 OK 58 83 - 69 - 1896/1.8=21, 2482=21, 1897/3.0=15, 3.0/2703=11...(12) QD1 LEU 50 + HB2 HIS 51 OK 40 84 - 47 - 7.1=22, 5.2/430=12, 2031/1.8=6, 8.6/191=4...(8) QD1 LEU 50 + HB2 HIS 251 OK 36 84 - 43 - 5.2/430=8, 2031/1.8=6, 436/3.8=5, 737/4.2=5...(13) QD1 ILE 61 - HB2 HIS 251 OK 15 78 - 19 - 2031/1.8=3, 2165/3.8=3, 737/4.2=3, 4.6/1484=2...(6) QD1 ILE 61 - HB2 HIS 51 OK 14 78 - 18 - 2031/1.8=3, 2165/4.0=3, 737/4.3=2, 4.6/1484=2...(6) QD2 LEU 82 - HB2 HIS 251 lone 2 66 - 3 - QD2 LEU 82 - HB2 HIS 51 lone 2 66 - 3 - QG2 VAL 84 - HB2 HIS 251 lone 1 50 - 2 - QG2 VAL 84 - HB2 HIS 51 lone 1 50 - 2 - Peak 2031 from c13no.peaks (0.93, 2.69, 29.89 ppm; 4.16 A): 6 out of 10 assignments used, quality = 0.94: HG LEU 66 + HB3 HIS 251 OK 56 81 - 69 - 1896=23, 2482/1.8=17, 1897/3.0=14, 2.1/2707=12...(14) * HG LEU 66 + HB3 HIS 51 OK 54 81 - 66 - 1896=22, 2482/1.8=17, 1897/3.0=14, 2.1/2707=11...(12) QD1 LEU 50 + HB3 HIS 51 OK 34 82 - 42 - 7.1=20, 2030/1.8=6, 436/4.0=5, 7.6/744=4...(7) QD1 LEU 50 + HB3 HIS 251 OK 33 82 - 40 - 5.2/432=7, 2030/1.8=6, 436/3.8=5, 737/4.2=4...(13) QD1 ILE 61 + HB3 HIS 251 OK 17 77 - 22 - 2165/3.8=3, 8.8/821=3, 737/4.2=2, 4.6/1486=2...(8) QD1 ILE 61 + HB3 HIS 51 OK 17 77 - 22 - 8.8/821=3, 2165/4.0=2, 4.6/1486=2, 2030/1.8=2...(8) QD2 LEU 82 - HB3 HIS 251 lone 2 64 - 3 - QD2 LEU 82 - HB3 HIS 51 lone 2 64 - 3 - QG2 VAL 84 - HB3 HIS 251 lone 1 49 - 2 - QG2 VAL 84 - HB3 HIS 51 lone 1 49 - 2 - Peak 2033 from c13no.peaks (8.80, 3.85, 66.78 ppm; 4.56 A): 6 out of 6 assignments used, quality = 0.92: * H ASN 65 + HA THR 64 OK 74 74 - 100 - 3.6=100 H ASN 65 + HA THR 264 OK 44 74 - 60 - 421/3.2=13, 415/3.0=12, 2037/3.0=11, 4.3/837=9...(15) H HIS 51 + HA THR 264 OK 14 96 - 15 - 5.2/1680=4, 2037/3.0=4, 240/3.0=2, 3.6/835=1 H ILE 61 + HA THR 264 OK 14 96 - 15 - 464/6.2=2, 240/3.0=2, 2037/3.0=2, 6.9/1882=2...(7) H HIS 51 + HA THR 64 OK 14 96 - 14 - 5.2/1680=4, 2037/3.0=4, 240/3.0=2, 3.6/835=1 H ILE 61 + HA THR 64 OK 13 96 - 14 - 240/3.0=2, 6.9/1882=2, 2037/3.0=2, 2258/6.5=2...(6) Peak 2035 from c13no.peaks (4.76, 4.14, 68.54 ppm; 4.49 A): 0 out of 2 assignments used, low quality = 0.00: HA ASN 38 - HB THR 264 lone 4 53 - 8 - 5.3/2552=4, 5.0/1253=1 HA ASN 38 - HB THR 64 lone 4 53 - 8 - 5.3/2552=4, 5.0/1253=1 Peak 2037 from c13no.peaks (8.80, 4.14, 68.54 ppm; 3.75 A): 4 out of 6 assignments used, quality = 0.76: * H ASN 65 + HB THR 64 OK 52 72 - 72 - 4.7=53, 421/2.1=19, 415/4.0=9, 5.4/1045=3...(9) H ASN 65 + HB THR 264 OK 36 72 - 51 - 414=11, 421/2.1=11, 415/4.0=7, 2033/3.0=6...(15) H HIS 51 + HB THR 264 OK 12 94 - 13 - 428=3, 2033/3.0=2, 4.4/787=1 H HIS 51 + HB THR 64 OK 12 94 - 12 - 428=2, 2033/3.0=2, 4.4/787=1 H ILE 61 - HB THR 264 lone 7 95 - 8 - 2033/3.0=2, 240/4.0=1, 464/7.0=1 H ILE 61 - HB THR 64 lone 7 95 - 7 - 2033/3.0=2, 240/4.0=1, 6.9/2040=1 Peak 2040 from c13no.peaks (2.93, 4.16, 68.39 ppm; 4.09 A): 0 out of 12 assignments used, low quality = 0.00: ! HB3 ASP 62 - HB THR 64 poor 8 51 - 16 - 1882/3.0=5, 679/7.4=4, 236/4.0=3, 6.3/810=1 HB3 ASP 62 - HB THR 264 poor 7 51 - 13 - 1882/3.0=4, 236/4.0=2, 679/7.5=2, 8.9/811=1 HB2 CYS 53 - HB THR 64 poor 7 52 - 12 - 1882/3.0=4, 2235/8.9=2, 236/4.0=1 HB2 CYS 53 - HB THR 264 lone 5 52 - 10 - 1882/3.0=4 HB3 HIS 69 - HB THR 264 poor 3 25 - 12 - ~2630=3, 1882/3.0=2, 2414=2, 1944/4.0=2...(6) HB3 HIS 69 - HB THR 64 poor 3 25 - 12 - ~2630=3, 1882/3.0=2, 2414=2, 1944/4.0=2...(6) HD2 ARG 58 - HB THR 264 lone 1 35 - 3 - HD2 ARG 58 - HB THR 64 lone 1 35 - 3 - HB2 TYR 59 - HB THR 264 lone 1 25 - 3 - HB3 ASP 74 - HB THR 264 lone 1 26 - 3 - HB2 TYR 59 - HB THR 64 lone 1 25 - 3 - HB3 ASP 74 - HB THR 64 lone 1 26 - 2 - Peak 2041 from c13no.peaks (7.32, 4.29, 63.79 ppm; 3.96 A): 0 out of 4 assignments used, low quality = 0.25: QE PHE 41 - HA PRO 43 OK 13 27 - 50 - 2.2/142=10, 127=9, 2.2/119=8, 2662/2.3=7...(12) QE PHE 41 - HA PRO 243 OK 13 27 - 49 - 2.2/142=10, 127=9, 2662/2.3=7, 2.2/119=7...(14) HZ PHE 41 - HA PRO 43 poor 9 23 - 39 - 2.2/127=9, 142=8, 3.8/119=6, 2662/2.3=6...(8) HZ PHE 41 - HA PRO 243 poor 9 23 - 38 - 2.2/127=9, 142=8, 2662/2.3=5, 3.8/119=5...(8) Peak 2043 from c13no.peaks (7.31, 2.02, 32.46 ppm; 4.93 A): 4 out of 6 assignments used, quality = 0.91: QE PHE 41 + HB3 PRO 43 OK 53 86 - 62 - 127/2.3=17, 2662/1.8=12, ~142=10, ~145=10...(11) QE PHE 41 + HB3 PRO 243 OK 52 86 - 60 - 127/2.3=17, 2662/1.8=11, ~142=10, ~145=9...(11) HZ PHE 41 + HB3 PRO 43 OK 37 80 - 46 - 142/2.3=13, ~127=13, 145/1.8=12, ~2041=9...(6) HZ PHE 41 + HB3 PRO 243 OK 37 80 - 46 - 142/2.3=13, ~127=12, 145/1.8=12, ~2041=9 H LEU 50 - HB3 PRO 43 lone 3 67 - 5 - 3.5/2446=3 H LEU 50 - HB3 PRO 243 lone 3 67 - 4 - 3.5/2446=3 Peak 2044 from c13no.peaks (7.54, 2.03, 27.02 ppm; 4.52 A): 2 out of 16 assignments used, quality = 0.96: * H ARG 78 + HG3 ARG 78 OK 86 96 - 90 - 5.1=69, 2193/3.0=14, 2200/1.8=13, 2199/3.0=11...(20) H ARG 78 + HG3 ARG 278 OK 70 96 - 73 - 2200/1.8=11, 2199/3.0=9, 767=8, 2193/2.9=7...(27) H HIS 75 - HG3 ARG 278 OK 19 75 - 25 - 2.9/2570=5, 2200/1.8=3, 2193/2.9=2, 2199/3.0=2...(11) H HIS 75 - HG3 ARG 78 OK 18 75 - 24 - 2.9/2570=5, 2200/1.8=3, 2193/3.0=2, 7.5/836=2...(10) H ARG 78 - HG2 PRO 237 lone 8 96 - 8 - 4.6/582=1 H ARG 78 - HG2 PRO 37 lone 8 96 - 8 - 4.6/582=1 QE PHE 70 - HG3 ARG 278 lone 7 80 - 9 - 2694/7.4=2, 138/1.8=2 QE PHE 70 - HG3 ARG 78 lone 6 80 - 8 - 138/1.8=2, 2694/8.5=2 HE21 GLN 81 - HG3 ARG 278 lone 6 99 - 6 - 2200/1.8=1 HE21 GLN 81 - HG3 ARG 78 lone 6 99 - 6 - H HIS 75 - HG2 PRO 37 lone 2 75 - 3 - H HIS 75 - HG2 PRO 237 lone 2 75 - 3 - HE21 GLN 81 - HG2 PRO 37 lone 1 99 - 1 - HE21 GLN 81 - HG2 PRO 237 lone 1 99 - 1 - QE PHE 70 - HG2 PRO 37 lone 1 79 - 1 - QE PHE 70 - HG2 PRO 237 lone 1 79 - 1 - Peak 2045 from c13no.peaks (8.34, 2.04, 27.02 ppm; 4.36 A): 0 out of 12 assignments used, low quality = 0.30: HE1 HIS 69 - HG3 ARG 78 OK 16 95 - 17 - 51/3.0=11, 54/3.0=5 HE1 HIS 69 - HG3 ARG 278 OK 16 95 - 17 - 51/3.0=11, 54/2.9=5 H SER 63 - HG2 PRO 237 lone 2 88 - 2 - H SER 63 - HG2 PRO 37 lone 2 88 - 2 - H TYR 59 - HG2 PRO 37 lone 1 91 - 1 - H TYR 59 - HG2 PRO 237 lone 1 91 - 1 - H TYR 59 - HG3 ARG 78 lone 1 95 - 1 - H SER 63 - HG3 ARG 78 lone 1 91 - 1 - H SER 63 - HG3 ARG 278 lone 1 91 - 1 - H TYR 59 - HG3 ARG 278 lone 1 95 - 1 - HE1 HIS 69 - HG2 PRO 237 lone 1 91 - 1 - HE1 HIS 69 - HG2 PRO 37 lone 1 91 - 1 - Reference assignment not found: H ASP 44 - HG3 PRO 43 Peak 2047 from c13no.peaks (4.88, 2.03, 27.02 ppm; 4.20 A): 4 out of 12 assignments used, quality = 0.84: * HA ASP 36 + HG2 PRO 37 OK 59 99 - 59 - 5.7=40, ~95=10, ~93=9, ~1755=4...(7) HA ASP 36 + HG2 PRO 237 OK 29 99 - 30 - ~95=6, ~93=6, 384/6.5=5, 2500/6.5=4...(10) HA ASP 42 + HG2 PRO 237 OK 26 100 - 26 - 3.8/2052=13, 3.8/401=4, 4.8/2050=2, 394/6.5=2...(8) HA ASP 42 + HG2 PRO 37 OK 26 100 - 26 - 3.8/2052=13, 3.8/401=4, 4.8/2050=2, ~1707=2...(8) HA ASP 36 - HG3 ARG 278 lone 6 100 - 6 - ~118=1, ~122=1 HA ASP 36 - HG3 ARG 78 lone 5 100 - 5 - ~118=1, ~122=1 HA ASP 42 - HG3 ARG 278 lone 4 100 - 4 - 3.8/2052=1 HA ASP 42 - HG3 ARG 78 lone 4 100 - 4 - 3.8/2052=1 HA HIS 51 - HG2 PRO 237 lone 2 98 - 2 - HA HIS 51 - HG2 PRO 37 lone 2 98 - 2 - HA HIS 51 - HG3 ARG 278 lone 1 98 - 1 - HA HIS 51 - HG3 ARG 78 lone 1 98 - 1 - Peak 2048 from c13no.peaks (4.88, 1.94, 27.02 ppm; 4.28 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2050 from c13no.peaks (4.29, 2.04, 27.02 ppm; 4.03 A): 11 out of 24 assignments used, quality = 0.89: HA PRO 43 + HG2 PRO 237 OK 27 68 - 40 - 3.6/2052=14, 4/2.3=5, 1307/2.3=4, 1307/2.3=4...(13) HA PRO 43 + HG2 PRO 37 OK 27 68 - 40 - 3.6/2052=14, 4/2.3=5, 1307/2.3=4, 1307/2.3=4...(13) HA GLU 40 + HG3 ARG 278 OK 20 96 - 20 - 1540/3.0=5, 277=4, 280/1.8=3, 278/2.9=2...(7) HA GLU 40 + HG3 ARG 78 OK 19 96 - 20 - 1540/3.0=5, 277=4, 280/1.8=3, 278/3.0=2...(6) HA GLU 40 + HG2 PRO 37 OK 19 93 - 20 - 276/2.3=7, 278/2.3=4, ~277=2, 280/7.9=2...(7) HA ALA 39 + HG3 ARG 278 OK 17 86 - 20 - ~2304=6, ~2302=4, 2314/1.8=2, 5.4/277=2...(8) HA ALA 39 + HG3 ARG 78 OK 17 86 - 19 - ~2304=6, ~2302=4, 2314/1.8=2, 5.4/277=2...(8) HA GLU 40 + HG2 PRO 237 OK 14 93 - 15 - 276/2.3=5, 278/2.3=3, ~277=1 HA ALA 39 + HG2 PRO 37 OK 13 82 - 16 - 8.8=10, 6.1/1815=2, 2.1/1303=2, ~2401=1 HA VAL 102 + HG3 ARG 278 OK 13 96 - 13 - 3.2/1734=3, 3.2/1734=2, ~1733=2, ~1735=2 HA VAL 102 + HG3 ARG 78 OK 12 96 - 13 - 3.2/1734=3, 3.2/1734=2, ~1733=2, ~1735=2...(6) HA ALA 39 - HG2 PRO 237 lone 7 82 - 8 - 2316/7.2=2, ~2401=1, 6.1/1815=1, 2.1/1303=1 HA PRO 43 - HG3 ARG 278 lone 6 72 - 7 - 3.6/2052=1 HA PRO 43 - HG3 ARG 78 lone 5 72 - 7 - 3.6/2052=1, 2616/5.1=1 HA LEU 82 - HG2 PRO 37 lone 5 94 - 5 - HA LEU 82 - HG2 PRO 237 lone 5 94 - 5 - HA LEU 82 - HG3 ARG 78 lone 4 97 - 4 - 4.1/1734=1 HA LEU 82 - HG3 ARG 278 lone 4 97 - 4 - 4.1/1734=1 HA ALA 96 - HG3 ARG 278 lone 3 81 - 4 - 370/1.8=2 HA ALA 96 - HG3 ARG 78 lone 3 81 - 3 - 370/1.8=2 HA VAL 102 - HG2 PRO 237 lone 3 93 - 3 - HA VAL 102 - HG2 PRO 37 lone 3 93 - 3 - HA ALA 96 - HG2 PRO 237 lone 2 77 - 3 - 370/7.9=1 HA ALA 96 - HG2 PRO 37 lone 2 77 - 2 - 370/7.9=1 Reference assignment not found: HA PRO 43 - HG3 PRO 43 Peak 2051 from c13no.peaks (3.86, 2.03, 27.02 ppm; 3.11 A): 2 out of 28 assignments used, quality = 1.00: * HD3 PRO 37 + HG2 PRO 37 OK 100 100 - 100 - 2.3=100 HD2 PRO 37 + HG2 PRO 37 OK 100 100 - 100 - 2.3=100 HD2 PRO 43 - HG2 PRO 37 OK 41 86 - 49 - 1.8/2052=13, 398/2.3=8, ~630=7, ~653=7...(12) HD2 PRO 43 - HG2 PRO 237 OK 41 86 - 48 - 1.8/2052=13, 398/2.3=7, ~630=7, ~653=7...(12) HA LEU 79 - HG3 ARG 78 OK 30 97 - 31 - 6.7=10, 3.0/582=4, 3.6/551=3, 255/1.8=2...(11) HA LEU 79 - HG3 ARG 278 OK 26 97 - 27 - 3.0/582=3, 3.6/551=3, 583/5.6=2, 255/1.8=2...(15) HB2 SER 100 - HG2 PRO 237 OK 17 96 - 18 - ~923=5, ~924=5, 929/3.8=2, ~2440=2...(6) HB2 SER 100 - HG2 PRO 37 OK 17 96 - 18 - ~923=5, ~924=5, 929/3.8=2, ~2440=2...(6) HD2 PRO 37 - HG2 PRO 237 OK 14 100 - 14 - 3.8/2047=2, 2346/2.3=2, ~2345=1, 628/2.3=1...(7) HD3 PRO 37 - HG2 PRO 237 OK 14 100 - 14 - 3.8/2047=2, 2346/2.3=2, ~2345=1, 628/2.3=1...(7) HA LEU 79 - HG2 PRO 237 lone 7 97 - 7 - HA LEU 79 - HG2 PRO 37 lone 7 97 - 7 - HD2 PRO 43 - HG3 ARG 278 lone 4 86 - 5 - 1.8/2052=1 HD2 PRO 43 - HG3 ARG 78 lone 4 86 - 5 - 1.8/2052=1 HD3 PRO 37 - HG3 ARG 278 lone 4 100 - 4 - HD2 PRO 37 - HG3 ARG 278 lone 4 100 - 4 - HD3 PRO 37 - HG3 ARG 78 lone 4 100 - 4 - HD2 PRO 37 - HG3 ARG 78 lone 4 100 - 4 - HA THR 64 - HG3 ARG 78 lone 2 99 - 2 - HA THR 64 - HG3 ARG 278 lone 2 99 - 2 - HA THR 64 - HG2 PRO 237 lone 2 98 - 2 - HA THR 64 - HG2 PRO 37 lone 2 98 - 2 - HB2 SER 100 - HG3 ARG 78 lone 1 96 - 1 - HB2 SER 100 - HG3 ARG 278 lone 1 96 - 1 - HB3 SER 88 - HG2 PRO 237 lone 1 84 - 1 - HB3 SER 88 - HG2 PRO 37 lone 1 84 - 1 - HB3 SER 88 - HG3 ARG 278 lone 1 84 - 1 - HB3 SER 88 - HG3 ARG 78 lone 1 84 - 1 - Peak 2052 from c13no.peaks (3.67, 2.04, 27.02 ppm; 3.30 A): 2 out of 8 assignments used, quality = 0.65: HD3 PRO 43 + HG2 PRO 37 OK 41 89 - 46 - 630/2.3=13, ~763=8, 409=5, ~398=5...(16) HD3 PRO 43 + HG2 PRO 237 OK 41 89 - 46 - 630/2.3=13, ~763=8, 409=5, ~398=5...(16) HD3 PRO 43 - HG3 ARG 78 lone 4 92 - 4 - HD3 PRO 43 - HG3 ARG 278 lone 4 92 - 4 - HA3 GLY 49 - HG2 PRO 37 lone 1 79 - 2 - HA3 GLY 49 - HG2 PRO 237 lone 1 79 - 2 - HA3 GLY 49 - HG3 ARG 278 lone 0 83 - 1 - HA3 GLY 49 - HG3 ARG 78 lone 0 83 - 1 - Reference assignment not found: HD3 PRO 43 - HG3 PRO 43 Peak 2053 from c13no.peaks (3.83, 1.94, 27.02 ppm; 3.47 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2054 from c13no.peaks (3.66, 1.94, 27.02 ppm; 3.48 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2055 from c13no.peaks (0.57, 3.79, 50.69 ppm; 3.70 A): 2 out of 2 assignments used, quality = 0.86: * QD1 LEU 45 + HD2 PRO 46 OK 63 87 - 73 - 5.3=33, 2062/1.8=18, 3.1/2056=12, 379/3.8=11...(12) QD1 LEU 45 + HD2 PRO 246 OK 62 87 - 71 - 2062/1.8=17, 2666=12, 379/3.8=11, 3.1/2056=11...(18) Peak 2056 from c13no.peaks (0.86, 3.79, 50.69 ppm; 4.03 A): 2 out of 8 assignments used, quality = 0.91: * HB2 LEU 45 + HD2 PRO 46 OK 73 83 - 87 - 4.8=60, 2061/1.8=18, 3.1/2055=16, ~2065=11...(13) HB2 LEU 45 + HD2 PRO 246 OK 66 83 - 79 - 2061/1.8=16, 3.1/2055=16, 1687=11, ~2062=9...(20) QG2 VAL 102 - HD2 PRO 246 lone 2 79 - 2 - QG2 VAL 102 - HD2 PRO 46 lone 2 79 - 2 - QD2 LEU 54 - HD2 PRO 246 lone 2 65 - 3 - QD2 LEU 54 - HD2 PRO 46 lone 2 65 - 3 - QG1 VAL 102 - HD2 PRO 246 lone 1 60 - 2 - QG1 VAL 102 - HD2 PRO 46 lone 1 60 - 2 - Peak 2057 from c13no.peaks (4.39, 3.79, 50.69 ppm; 4.04 A): 2 out of 10 assignments used, quality = 0.99: * HA PRO 46 + HD2 PRO 46 OK 97 97 - 100 - 3.6=100 HA PRO 46 + HD2 PRO 246 OK 53 97 - 55 - 3.6/2060=11, 2.3/956=9, ~2548=7, 37/3.0=6...(14) HA ASP 74 - HD2 PRO 246 OK 11 97 - 11 - 3.6/527=5, ~2546=2 HA ASP 74 - HD2 PRO 46 OK 10 97 - 11 - 3.6/527=5, ~2546=2 HA GLU 90 - HD2 PRO 246 OK 10 99 - 11 - ~205=9 HA GLU 90 - HD2 PRO 46 OK 10 99 - 10 - ~205=9 HA PRO 86 - HD2 PRO 246 lone 4 89 - 5 - 5.5/908=3, ~2548=1 HA PRO 86 - HD2 PRO 46 lone 4 89 - 5 - 5.5/908=3 HA SER 83 - HD2 PRO 246 lone 3 85 - 4 - 6.8/908=2 HA SER 83 - HD2 PRO 46 lone 3 85 - 3 - 6.8/908=2 Peak 2058 from c13no.peaks (7.51, 3.79, 50.69 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.99: * H LEU 45 + HD2 PRO 46 OK 95 99 - 96 - 4.8=90, 3.9/2056=15, 4.6/2055=14, ~2065=14...(18) H LEU 45 + HD2 PRO 246 OK 82 99 - 83 - 786=16, 4.6/2055=14, 3.9/2056=14, 780/3.8=12...(20) H HIS 75 - HD2 PRO 246 OK 38 91 - 42 - 527=10, 524/6.9=6, 2059/1.8=4, 521/3.6=4...(17) H HIS 75 - HD2 PRO 46 OK 37 91 - 40 - 527=10, 2059/1.8=4, 524/7.9=4, 521/3.6=4...(16) H ARG 78 - HD2 PRO 246 OK 11 68 - 16 - ~2522=3, 2059/1.8=2, 1667/4.8=1, ~2589=1 H ARG 78 - HD2 PRO 46 OK 10 68 - 15 - ~2522=3, 2059/1.8=2, 1667/4.8=1, ~2589=1 Peak 2059 from c13no.peaks (7.51, 3.20, 50.69 ppm; 5.16 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 45 + HD3 PRO 46 OK 100 100 - 100 - 4.8=100 H LEU 45 + HD3 PRO 246 OK 89 100 - 89 - 3.0/2065=17, 4.6/2062=16, 3.9/2061=16, 786/1.8=16...(22) H HIS 75 - HD3 PRO 246 OK 42 94 - 44 - 527/1.8=12, 524/6.9=8, 521/3.6=4, 4.4/2546=3...(15) H HIS 75 - HD3 PRO 46 OK 40 94 - 42 - 527/1.8=12, 524/7.9=6, 521/3.6=4, 1667/4.8=3...(16) H ARG 78 - HD3 PRO 246 OK 21 71 - 30 - 3.0/2522=4, 3.9/1333=4, 776=3, 3.9/2196=3...(10) H ARG 78 - HD3 PRO 46 OK 21 71 - 30 - 3.0/2522=4, 3.9/1333=4, 776=3, 3.9/2196=3...(9) Peak 2060 from c13no.peaks (3.20, 3.79, 50.69 ppm; 2.97 A): 2 out of 8 assignments used, quality = 0.99: * HD3 PRO 46 + HD2 PRO 46 OK 99 99 - 100 - 1.8=100 HD3 PRO 46 + HD2 PRO 246 OK 58 99 - 59 - 1327=13, 2065/3.8=6, ~1327=6, 1333/2.3=5...(22) HD3 ARG 78 - HD2 PRO 246 lone 6 98 - 6 - ~1740=1 HD3 ARG 78 - HD2 PRO 46 lone 6 98 - 6 - ~1740=1 HD3 ARG 58 - HD2 PRO 246 lone 4 83 - 5 - ~2546=1 HD3 ARG 58 - HD2 PRO 46 lone 4 83 - 4 - ~2546=1 HD3 ARG 94 - HD2 PRO 246 lone 1 99 - 1 - HD3 ARG 94 - HD2 PRO 46 lone 1 99 - 1 - Peak 2061 from c13no.peaks (0.86, 3.20, 50.69 ppm; 4.05 A): 2 out of 8 assignments used, quality = 0.94: * HB2 LEU 45 + HD3 PRO 46 OK 78 89 - 88 - 4.8=61, 2056/1.8=18, 3.0/2065=17, 3.1/2062=15...(13) HB2 LEU 45 + HD3 PRO 246 OK 71 89 - 80 - 2056/1.8=17, 3.1/2062=15, 3.0/2065=13, ~2055=10...(22) QG2 VAL 102 - HD3 PRO 246 lone 3 85 - 3 - QG2 VAL 102 - HD3 PRO 46 lone 3 85 - 3 - QD2 LEU 54 - HD3 PRO 246 lone 3 71 - 4 - QD2 LEU 54 - HD3 PRO 46 lone 2 71 - 3 - QG1 VAL 102 - HD3 PRO 246 lone 2 65 - 3 - QG1 VAL 102 - HD3 PRO 46 lone 2 65 - 3 - Peak 2062 from c13no.peaks (0.57, 3.20, 50.69 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.93: * QD1 LEU 45 + HD3 PRO 46 OK 74 93 - 79 - 5.3=38, 2055/1.8=20, 379/3.8=13, 3.1/2061=13...(15) QD1 LEU 45 + HD3 PRO 246 OK 72 93 - 78 - 2055/1.8=19, 379/3.8=13, 2667=13, 3.1/2061=11...(21) Peak 2063 from c13no.peaks (1.22, 3.20, 50.69 ppm; 4.42 A): 6 out of 6 assignments used, quality = 0.95: * HB3 LEU 45 + HD3 PRO 46 OK 68 71 - 96 - 4.8=79, 1.8/2061=20, 3.0/2065=19, 3.1/2062=18...(16) HB3 LEU 45 + HD3 PRO 246 OK 60 71 - 85 - 1.8/2061=19, 3.1/2062=17, 3.0/2065=14, ~2056=14...(22) QG2 THR 68 + HD3 PRO 246 OK 27 100 - 27 - 18/3.6=9, 2064/1.8=6, 3.2/1888=4, 52/7.2=2...(7) QG2 THR 68 + HD3 PRO 46 OK 27 100 - 27 - 18/3.6=9, 2064/1.8=6, 3.2/1888=4, 52/7.2=2...(7) HB2 LEU 50 + HD3 PRO 246 OK 12 100 - 12 - 1010/4.8=3, 2064/1.8=2, 377/3.8=2, 779/4.8=1 HB2 LEU 50 + HD3 PRO 46 OK 12 100 - 12 - 1010/4.8=3, 2064/1.8=2, 377/3.8=2, 779/4.8=1 Peak 2064 from c13no.peaks (1.22, 3.79, 50.69 ppm; 4.38 A): 6 out of 6 assignments used, quality = 0.93: * HB3 LEU 45 + HD2 PRO 46 OK 61 65 - 95 - 4.8=78, 1.8/2056=21, 3.1/2055=18, ~2061=15...(15) HB3 LEU 45 + HD2 PRO 246 OK 55 65 - 84 - 1.8/2056=19, 3.1/2055=18, ~2061=13, ~2062=11...(20) QG2 THR 68 + HD2 PRO 246 OK 29 99 - 30 - 18/3.6=9, 2063/1.8=5, ~1888=3, 19=2...(10) QG2 THR 68 + HD2 PRO 46 OK 28 99 - 29 - 18/3.6=9, 2063/1.8=5, ~1888=3, 19=2...(9) HB2 LEU 50 + HD2 PRO 246 OK 11 99 - 12 - 1010/4.8=3, 2063/1.8=2, 377/3.8=2, 779/4.8=1 HB2 LEU 50 + HD2 PRO 46 OK 11 99 - 11 - 1010/4.8=3, 2063/1.8=2, 377/3.8=2, 779/4.8=1 Peak 2065 from c13no.peaks (4.55, 3.20, 50.69 ppm; 3.38 A): 2 out of 6 assignments used, quality = 0.95: * HA LEU 45 + HD3 PRO 46 OK 85 99 - 86 - 3.8=72, 3.0/2061=10, 4.0/2062=9, ~2056=6...(13) HA LEU 45 + HD3 PRO 246 OK 63 99 - 64 - 3.0/2061=9, 4.0/2062=9, 3.8/2060=7, ~2056=6...(22) HA MET 98 - HD3 PRO 246 lone 9 100 - 9 - ~267=5 HA MET 98 - HD3 PRO 46 lone 9 100 - 9 - ~267=5 HA TYR 101 - HD3 PRO 246 lone 5 100 - 5 - ~918=1 HA TYR 101 - HD3 PRO 46 lone 5 100 - 5 - ~918=1 Peak 2068 from c13no.peaks (4.44, 3.73, 51.25 ppm; 2.95 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2069 from c13no.peaks (4.44, 3.88, 51.25 ppm; 2.88 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2073 from c13no.peaks (8.13, 4.20, 47.05 ppm; 4.79 A): 2 out of 16 assignments used, quality = 0.98: * H GLY 48 + HA3 GLY 47 OK 94 94 - 100 - 3.6=100 H GLY 48 + HA3 GLY 247 OK 61 94 - 65 - 691/3.0=14, 693/1.8=14, 692=12, 4.6/2409=10...(14) H ASP 42 - HA3 GLY 247 OK 22 94 - 24 - 1560/5.3=9, 504/8.0=4, 501/5.3=3, 2074/1.8=3...(7) H ASP 42 - HA3 GLY 47 OK 22 94 - 23 - 1560/5.0=9, 504/8.4=4, 501/5.0=3, 2074/1.8=3...(7) H THR 68 - HA3 GLY 247 OK 19 99 - 20 - 4.0/52=8, 853/2410=2, 857/5.2=2, 2074/1.8=1...(8) H THR 68 - HA3 GLY 47 OK 19 99 - 19 - 4.0/52=8, 853/2410=2, 857/5.2=1, 2074/1.8=1...(8) H TYR 87 - HA3 GLY 247 OK 17 93 - 19 - 257/6.2=5, 251/5.3=3, 254/5.2=3, 2074/1.8=2...(6) H TYR 87 - HA3 GLY 47 OK 16 93 - 18 - 257/6.3=5, 251/5.2=3, 254/5.2=3, 2074/1.8=2...(6) H MET 98 - HA3 GLY 247 OK 15 98 - 15 - 267/6.2=9, 706/3.0=2, 2074/1.8=2 H MET 98 - HA3 GLY 47 OK 14 98 - 15 - 267/6.3=8, 706/3.0=2, 2074/1.8=2 H ALA 95 - HA3 GLY 247 lone 5 95 - 5 - 60/5.2=1 H ALA 95 - HA3 GLY 47 lone 5 95 - 5 - 60/5.2=1 H PHE 41 - HA3 GLY 247 lone 2 58 - 4 - 936/5.2=3 H PHE 41 - HA3 GLY 47 lone 2 58 - 4 - 936/5.2=3 H SER 100 - HA3 GLY 247 lone 2 93 - 2 - H SER 100 - HA3 GLY 47 lone 2 93 - 2 - Peak 2074 from c13no.peaks (8.13, 4.09, 47.07 ppm; 4.74 A): 2 out of 14 assignments used, quality = 0.96: * H GLY 48 + HA2 GLY 47 OK 91 91 - 100 - 3.6=100 H GLY 48 + HA2 GLY 247 OK 57 91 - 63 - 691/3.0=14, 692/1.8=12, 693=11, 4.6/2075=10...(13) H ASP 42 - HA2 GLY 247 OK 21 91 - 23 - 1560/5.3=9, 504/8.0=4, 501/5.3=3, 2073/1.8=3...(7) H ASP 42 - HA2 GLY 47 OK 20 91 - 22 - 1560/5.0=9, 504/8.4=3, 501/5.0=3, 2073/1.8=3...(7) H TYR 87 - HA2 GLY 247 OK 17 94 - 18 - 257/6.2=5, 251/5.3=3, 254/5.2=3, 706/3.0=2 H TYR 87 - HA2 GLY 47 OK 16 94 - 17 - 257/6.3=5, 251/5.2=3, 254/5.2=3, 706/3.0=2 H MET 98 - HA2 GLY 247 OK 14 97 - 15 - 267/6.2=8, 706/3.0=2, 2073/1.8=2 H MET 98 - HA2 GLY 47 OK 14 97 - 14 - 267/6.3=8, 706/3.0=2, 2073/1.8=2 H THR 68 - HA2 GLY 247 OK 10 97 - 10 - 2073/1.8=2, 857/5.2=2, 706/3.0=1, 855/6.8=1 H THR 68 - HA2 GLY 47 OK 10 97 - 10 - 2073/1.8=2, 857/5.2=1, 855/6.8=1, 706/3.0=1 H ALA 95 - HA2 GLY 247 lone 4 96 - 4 - 60/5.2=1 H ALA 95 - HA2 GLY 47 lone 4 96 - 4 - 60/5.2=1 H SER 100 - HA2 GLY 247 lone 2 94 - 2 - H SER 100 - HA2 GLY 47 lone 2 94 - 2 - Peak 2075 from c13no.peaks (9.31, 4.09, 47.07 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.99: * H GLY 47 + HA2 GLY 47 OK 97 97 - 100 - 3.0=100 H GLY 47 + HA2 GLY 247 OK 63 97 - 65 - 2409/1.8=15, 705=13, 691/3.6=12, 3.0/2412=9...(13) H LEU 54 - HA2 GLY 247 lone 4 97 - 4 - ~703=1 H LEU 54 - HA2 GLY 47 lone 4 97 - 4 - ~703=1 Peak 2078 from c13no.peaks (4.39, 4.09, 47.07 ppm; 4.48 A): 4 out of 10 assignments used, quality = 0.85: * HA PRO 46 + HA2 GLY 47 OK 67 97 - 69 - 5.2=63, 696/3.6=12, 871/6.8=2, 696/693=1 HA PRO 46 + HA2 GLY 247 OK 43 97 - 44 - 3.6/2075=11, 696/3.6=10, 702/3.0=8, 5.2/2412=5...(10) HA ASP 74 + HA2 GLY 247 OK 10 97 - 10 - 6.4/1571=3, 3.6/520=3, 696/3.6=1, 702/3.0=1 HA ASP 74 + HA2 GLY 47 OK 10 97 - 10 - 6.4/1571=3, 3.6/520=3, 696/3.6=1 HA GLU 90 - HA2 GLY 247 lone 5 99 - 5 - ~203=2 HA GLU 90 - HA2 GLY 47 lone 5 99 - 5 - ~203=1 HA PRO 86 - HA2 GLY 247 lone 4 89 - 5 - 3.6/2074=2 HA PRO 86 - HA2 GLY 47 lone 4 89 - 5 - 3.6/2074=1 HA SER 83 - HA2 GLY 247 lone 3 86 - 4 - 702/3.0=1 HA SER 83 - HA2 GLY 47 lone 3 86 - 4 - 702/3.0=1 Peak 2079 from c13no.peaks (6.70, 3.97, 45.75 ppm; 4.49 A): 4 out of 4 assignments used, quality = 0.91: QE TYR 59 + HA2 GLY 249 OK 67 95 - 71 - 220/1.8=22, 2.2/2083=17, ~86=17, 219=15...(13) * QE TYR 59 + HA2 GLY 49 OK 66 95 - 70 - 220/1.8=22, 2.2/2083=16, ~86=16, 219=15...(13) QE PHE 60 + HA2 GLY 49 OK 11 64 - 17 - 8.4/2083=4, 2080/1.8=3, 276/5.6=2, 873/3.0=2 QE PHE 60 + HA2 GLY 249 OK 11 64 - 17 - 8.4/2083=4, 2080/1.8=3, 276/6.0=2, 873/3.0=2 Peak 2080 from c13no.peaks (6.70, 3.65, 45.75 ppm; 4.49 A): 3 out of 4 assignments used, quality = 0.91: QE TYR 59 + HA3 GLY 249 OK 68 96 - 71 - 2.2/86=22, 220=21, 219/1.8=19, 873/3.0=13...(13) * QE TYR 59 + HA3 GLY 49 OK 67 96 - 70 - 2.2/86=22, 220=21, 219/1.8=18, 873/3.0=13...(12) QE PHE 60 + HA3 GLY 49 OK 10 65 - 15 - 8.4/2082=4, 2079/1.8=3, 276/5.6=2, 873/3.0=2 QE PHE 60 - HA3 GLY 249 poor 10 65 - 15 - 8.4/2082=4, 2079/1.8=3, 276/6.0=2, 873/3.0=2 Peak 2081 from c13no.peaks (7.30, 3.65, 45.75 ppm; 4.39 A): 2 out of 6 assignments used, quality = 0.98: * H LEU 50 + HA3 GLY 49 OK 97 97 - 100 - 3.5=100 H LEU 50 + HA3 GLY 249 OK 55 97 - 57 - 3.5/432=11, 598/3.0=11, 600/1.8=10, 4.6/2092=7...(13) QE PHE 41 - HA3 GLY 49 OK 36 99 - 37 - 2.2/120=8, 2084/1.8=5, 279/6.4=4, 863/3.0=4...(14) QE PHE 41 - HA3 GLY 249 OK 36 99 - 36 - 2.2/120=8, 2084/1.8=5, 279/6.5=4, 863/3.0=3...(14) HZ PHE 41 - HA3 GLY 49 OK 28 99 - 28 - 3.8/120=6, 2084/1.8=3, ~2084=3, 863/3.0=2...(12) HZ PHE 41 - HA3 GLY 249 OK 28 99 - 28 - 3.8/120=6, 2084/1.8=3, ~2084=3, 863/3.0=2...(13) Peak 2082 from c13no.peaks (7.04, 3.65, 45.75 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.87: QD TYR 59 + HA3 GLY 249 OK 64 95 - 67 - 86=24, 2.2/220=17, 2083/1.8=16, ~219=12...(13) * QD TYR 59 + HA3 GLY 49 OK 63 95 - 67 - 86=23, 2.2/220=17, 2083/1.8=16, ~219=12...(13) Peak 2083 from c13no.peaks (7.04, 3.97, 45.75 ppm; 4.81 A): 2 out of 2 assignments used, quality = 0.89: QD TYR 59 + HA2 GLY 249 OK 68 94 - 72 - 86/1.8=24, 2.2/2079=17, ~220=17, 85=14...(17) * QD TYR 59 + HA2 GLY 49 OK 67 94 - 72 - 86/1.8=24, 2.2/2079=17, ~220=17, 85=14...(16) Peak 2084 from c13no.peaks (7.30, 3.97, 45.75 ppm; 4.49 A): 2 out of 6 assignments used, quality = 0.98: * H LEU 50 + HA2 GLY 49 OK 95 95 - 100 - 3.5=100 H LEU 50 + HA2 GLY 249 OK 61 95 - 64 - 1575=13, 3.5/432=12, 598/3.0=11, 4.6/2091=8...(15) QE PHE 41 - HA2 GLY 49 OK 34 98 - 34 - ~120=6, 2081/1.8=5, 279/6.4=4, 863/3.0=4...(13) QE PHE 41 - HA2 GLY 249 OK 33 98 - 34 - ~120=6, 2081/1.8=5, 279/6.5=4, 863/3.0=4...(13) HZ PHE 41 - HA2 GLY 49 OK 23 98 - 24 - 2081/1.8=4, ~2081=4, 863/3.0=3, ~863=2...(11) HZ PHE 41 - HA2 GLY 249 OK 23 98 - 24 - 2081/1.8=4, ~2081=3, 863/3.0=3, ~863=2...(11) Peak 2086 from c13no.peaks (8.14, 3.82, 45.63 ppm; 3.60 A): 6 out of 32 assignments used, quality = 0.91: H SER 100 + HA3 GLY 99 OK 65 65 - 100 - 3.6=100 * H GLY 48 + HA3 GLY 48 OK 52 52 - 100 - 3.0=100 H GLY 48 + HA3 GLY 248 OK 23 52 - 44 - 688/1.8=8, 687=7, 689/3.5=7, 3.0/435=4...(16) H MET 98 + HA3 GLY 99 OK 13 57 - 23 - 6.4=18, 265/7.9=4, 2087/1.8=2 H ASP 42 + HA3 GLY 248 OK 11 52 - 21 - 1560/1.8=9, 501=4, 862/3.5=3, 1561/5.0=2...(6) H ASP 42 + HA3 GLY 48 OK 10 52 - 20 - 1560/1.8=8, 501=3, 862/3.5=3, 1561/5.3=2 H GLY 97 - HA3 GLY 99 poor 8 38 - 22 - ~375=9, 9.0=7, 377/3.0=6, 2599/1.8=1 H THR 68 - HA3 GLY 248 lone 4 63 - 7 - 855/3.5=2 H THR 68 - HA3 GLY 48 lone 4 63 - 7 - 855/3.5=2 H TYR 87 - HA3 GLY 248 lone 3 70 - 5 - H TYR 87 - HA3 GLY 48 lone 3 70 - 4 - H SER 100 - HA3 GLY 299 lone 3 65 - 4 - H MET 98 - HA3 GLY 48 lone 3 62 - 4 - 267/8.9=2 H ASP 42 - HA3 GLY 299 lone 2 48 - 4 - 503/1.8=2 H ASP 42 - HA3 GLY 99 lone 2 48 - 4 - 503/1.8=2 H MET 98 - HA3 GLY 248 lone 2 62 - 3 - H MET 98 - HA3 GLY 299 lone 1 57 - 2 - H SER 100 - HA3 GLY 248 lone 1 70 - 2 - H SER 100 - HA3 GLY 48 lone 1 70 - 2 - H GLY 97 - HA3 GLY 299 lone 1 38 - 3 - ~375=1, 377/3.0=1 H ALA 95 - HA3 GLY 248 lone 1 71 - 2 - H ALA 95 - HA3 GLY 48 lone 1 71 - 2 - H GLY 48 - HA3 GLY 299 lone 1 48 - 2 - H GLY 48 - HA3 GLY 99 lone 1 48 - 2 - H ALA 95 - HA3 GLY 99 lone 1 66 - 1 - H TYR 87 - HA3 GLY 299 lone 1 65 - 1 - H TYR 87 - HA3 GLY 99 lone 1 65 - 1 - H ALA 95 - HA3 GLY 299 lone 1 66 - 1 - H THR 68 - HA3 GLY 99 lone 1 58 - 1 - H THR 68 - HA3 GLY 299 lone 1 58 - 1 - H GLY 97 - HA3 GLY 248 lone 0 41 - 0 - H GLY 97 - HA3 GLY 48 lone 0 41 - 0 - Peak 2087 from c13no.peaks (8.14, 3.56, 45.64 ppm; 3.85 A): 7 out of 32 assignments used, quality = 0.94: * H SER 100 + HA2 GLY 99 OK 67 67 - 100 - 3.6=100 H GLY 48 + HA2 GLY 48 OK 54 54 - 100 - 3.0=100 H GLY 48 + HA2 GLY 248 OK 26 54 - 49 - 688=11, 689/3.5=7, 687/1.8=6, 3.0/435=5...(16) H ASP 42 + HA2 GLY 248 OK 17 54 - 32 - 1560=11, 4.6/121=7, 501/1.8=4, 862/3.5=3...(8) H ASP 42 + HA2 GLY 48 OK 16 54 - 31 - 1560=11, 4.6/121=7, 501/1.8=4, 862/3.5=3...(8) H MET 98 + HA2 GLY 99 OK 16 58 - 28 - 6.4=21, 265/7.9=5, 2086/1.8=2 H GLY 97 + HA2 GLY 99 OK 10 39 - 26 - ~375=10, 9.0=8, 377/3.0=7, 2086/1.8=2 H THR 68 - HA2 GLY 248 lone 5 64 - 8 - 855/3.5=2 H THR 68 - HA2 GLY 48 lone 5 64 - 8 - 855/3.5=2 H TYR 87 - HA2 GLY 48 lone 4 72 - 6 - 257/8.9=1 H TYR 87 - HA2 GLY 248 lone 4 72 - 5 - H MET 98 - HA2 GLY 48 lone 3 63 - 5 - 267/8.9=2 H SER 100 - HA2 GLY 299 lone 3 67 - 4 - 377/3.0=1 H ASP 42 - HA2 GLY 299 lone 3 49 - 5 - 503=2, 4.6/121=1 H ASP 42 - HA2 GLY 99 lone 3 49 - 5 - 503=2, 4.6/121=1 H MET 98 - HA2 GLY 248 lone 2 63 - 3 - H MET 98 - HA2 GLY 299 lone 2 58 - 3 - H GLY 97 - HA2 GLY 299 lone 1 39 - 4 - ~375=1, 377/3.0=1 H ALA 95 - HA2 GLY 248 lone 1 73 - 2 - H SER 100 - HA2 GLY 48 lone 1 72 - 2 - H SER 100 - HA2 GLY 248 lone 1 72 - 2 - H ALA 95 - HA2 GLY 48 lone 1 73 - 2 - H GLY 48 - HA2 GLY 299 lone 1 49 - 2 - H GLY 48 - HA2 GLY 99 lone 1 49 - 2 - H ALA 95 - HA2 GLY 99 lone 1 68 - 1 - H TYR 87 - HA2 GLY 299 lone 1 67 - 1 - H TYR 87 - HA2 GLY 99 lone 1 67 - 1 - H ALA 95 - HA2 GLY 299 lone 1 68 - 1 - H THR 68 - HA2 GLY 299 lone 1 60 - 1 - H THR 68 - HA2 GLY 99 lone 1 60 - 1 - H GLY 97 - HA2 GLY 248 lone 0 42 - 1 - H GLY 97 - HA2 GLY 48 lone 0 42 - 1 - Peak 2089 from c13no.peaks (8.17, 4.01, 45.74 ppm; 2.97 A): 2 out of 14 assignments used, quality = 0.86: * H GLY 97 + HA3 GLY 97 OK 84 84 - 100 - 2.9=100 H SER 100 + HA3 GLY 97 OK 12 48 - 25 - 360=14, 4.5/375=9, 7.9/265=3 H GLY 97 - HA3 GLY 297 lone 3 84 - 4 - 380=2 H SER 100 - HA3 GLY 297 lone 2 48 - 4 - 360=3, 4.5/375=1 H ALA 95 - HA3 GLY 97 lone 2 44 - 4 - 970/5.4=3 H SER 88 - HA3 GLY 297 lone 1 87 - 1 - H SER 88 - HA3 GLY 97 lone 1 87 - 1 - H GLU 91 - HA3 GLY 97 lone 0 72 - 1 - H GLU 91 - HA3 GLY 297 lone 0 72 - 1 - H ALA 92 - HA3 GLY 97 lone 0 68 - 1 - H ALA 92 - HA3 GLY 297 lone 0 68 - 0 - H ALA 95 - HA3 GLY 297 lone 0 44 - 1 - H TYR 87 - HA3 GLY 297 lone 0 48 - 0 - H TYR 87 - HA3 GLY 97 lone 0 48 - 0 - Peak 2090 from c13no.peaks (8.49, 4.01, 45.74 ppm; 3.62 A): 0 out of 8 assignments used, low quality = 0.00: H ASN 38 - HA3 GLY 97 lone 4 73 - 5 - ~386=5 H ASN 38 - HA3 GLY 297 lone 4 73 - 5 - ~386=5 H ASP 74 - HA3 GLY 297 lone 2 79 - 2 - H ASP 74 - HA3 GLY 97 lone 1 79 - 2 - H GLU 90 - HA3 GLY 97 lone 0 70 - 1 - H GLU 90 - HA3 GLY 297 lone 0 70 - 1 - H PHE 60 - HA3 GLY 297 lone 0 53 - 1 - H PHE 60 - HA3 GLY 97 lone 0 53 - 1 - Peak 2091 from c13no.peaks (7.92, 3.97, 45.75 ppm; 3.91 A): 2 out of 8 assignments used, quality = 0.97: * H GLY 49 + HA2 GLY 49 OK 92 92 - 100 - 3.0=100 H GLY 49 + HA2 GLY 249 OK 59 92 - 65 - 2092/1.8=11, 3.0/432=11, 861=9, 598/3.5=8...(23) H THR 64 - HA2 GLY 249 lone 7 88 - 8 - 598/3.5=2, 2092/1.8=1 H THR 64 - HA2 GLY 49 lone 7 88 - 8 - 598/3.5=1, 2092/1.8=1 H PHE 70 - HA2 GLY 249 lone 7 94 - 7 - 2092/1.8=2, 598/3.5=1 H PHE 70 - HA2 GLY 49 lone 7 94 - 7 - 2092/1.8=2 H GLN 81 - HA2 GLY 249 lone 2 61 - 2 - H GLN 81 - HA2 GLY 49 lone 2 61 - 2 - Peak 2092 from c13no.peaks (7.92, 3.65, 45.75 ppm; 3.90 A): 2 out of 8 assignments used, quality = 0.97: * H GLY 49 + HA3 GLY 49 OK 93 93 - 100 - 3.0=100 H GLY 49 + HA3 GLY 249 OK 53 93 - 57 - 2091/1.8=12, 3.0/432=11, 598/3.5=8, ~432=6...(17) H PHE 70 - HA3 GLY 249 lone 8 95 - 8 - 6.8/1889=1, 2091/1.8=1, 598/3.5=1 H PHE 70 - HA3 GLY 49 lone 7 95 - 8 - 6.8/1889=1, 2091/1.8=1 H THR 64 - HA3 GLY 249 lone 7 89 - 7 - 598/3.5=2, 2091/1.8=2 H THR 64 - HA3 GLY 49 lone 6 89 - 7 - 2091/1.8=1, 598/3.5=1 H GLN 81 - HA3 GLY 249 lone 2 63 - 3 - H GLN 81 - HA3 GLY 49 lone 2 63 - 3 - Peak 2093 from c13no.peaks (7.91, 3.82, 45.63 ppm; 4.55 A): 2 out of 12 assignments used, quality = 0.82: * H GLY 49 + HA3 GLY 48 OK 71 71 - 100 - 3.5=100 H GLY 49 + HA3 GLY 248 OK 39 71 - 56 - 866/1.8=12, 689/2.9=12, 864=10, 2091/5.0=8...(11) H THR 64 - HA3 GLY 248 lone 6 69 - 9 - 2600/1.8=1, 689/2.9=1 H THR 64 - HA3 GLY 48 lone 6 69 - 8 - 2600/1.8=1 H PHE 70 - HA3 GLY 248 lone 6 71 - 8 - 2600/1.8=1, 689/2.9=1, 2092/5.0=1 H PHE 70 - HA3 GLY 48 lone 5 71 - 7 - 2600/1.8=1, 689/3.0=1 H GLY 49 - HA3 GLY 99 lone 3 65 - 4 - H GLY 49 - HA3 GLY 299 lone 3 65 - 4 - H THR 64 - HA3 GLY 299 lone 1 64 - 2 - H THR 64 - HA3 GLY 99 lone 1 64 - 2 - H PHE 70 - HA3 GLY 99 lone 1 66 - 1 - H PHE 70 - HA3 GLY 299 lone 1 66 - 1 - Peak 2094 from c13no.peaks (0.64, 3.65, 45.75 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.94: QD2 LEU 45 + HA3 GLY 249 OK 76 99 - 76 - 1998=22, 2095/1.8=21, 3.1/2097=14, ~2096=10...(19) * QD2 LEU 45 + HA3 GLY 49 OK 75 99 - 76 - 1998=22, 2095/1.8=21, 3.1/2097=14, ~2096=10...(19) QD1 LEU 79 - HA3 GLY 249 lone 6 85 - 7 - 868/3.0=2, 2095/1.8=1 QD1 LEU 79 - HA3 GLY 49 lone 6 85 - 7 - 868/3.0=2, 2095/1.8=1 Peak 2095 from c13no.peaks (0.64, 3.97, 45.75 ppm; 4.12 A): 2 out of 4 assignments used, quality = 0.89: QD2 LEU 45 + HA2 GLY 249 OK 67 98 - 69 - 1998/1.8=18, 2000=17, 3.1/2096=12, ~2097=8...(22) * QD2 LEU 45 + HA2 GLY 49 OK 67 98 - 69 - 1998/1.8=18, 2000=17, 3.1/2096=12, ~2097=8...(22) QD1 LEU 79 - HA2 GLY 249 lone 4 82 - 5 - 868/3.0=1, 2094/1.8=1 QD1 LEU 79 - HA2 GLY 49 lone 4 82 - 5 - 868/3.0=1, 2094/1.8=1 Peak 2096 from c13no.peaks (1.25, 3.97, 45.75 ppm; 4.40 A): 3 out of 4 assignments used, quality = 0.91: HB3 LEU 45 + HA2 GLY 249 OK 68 95 - 72 - 2097/1.8=17, 3.1/2095=16, 865/3.0=14, ~1998=11...(19) * HB3 LEU 45 + HA2 GLY 49 OK 67 95 - 71 - 2097/1.8=17, 3.1/2095=15, 865/3.0=14, ~1998=11...(18) HG2 ARG 52 + HA2 GLY 249 OK 10 94 - 11 - 2097/1.8=3, 865/3.0=2, 431/6.5=1, ~872=1 HG2 ARG 52 - HA2 GLY 49 poor 10 94 - 10 - 2097/1.8=3, 865/3.0=2, 431/6.7=1, ~872=1 Peak 2097 from c13no.peaks (1.25, 3.65, 45.75 ppm; 4.39 A): 4 out of 4 assignments used, quality = 0.92: HB3 LEU 45 + HA3 GLY 249 OK 68 97 - 70 - 2096/1.8=17, 865/3.0=14, 3.1/1998=14, 2361=12...(18) HB3 LEU 45 + HA3 GLY 49 OK 67 97 - 70 - 2096/1.8=17, 3.1/1998=14, 865/3.0=14, 2361=11...(16) HG2 ARG 52 + HA3 GLY 249 OK 11 96 - 12 - 2096/1.8=3, 865/3.0=2, 431/6.5=1, 92/86=1...(6) HG2 ARG 52 + HA3 GLY 49 OK 10 96 - 11 - 2096/1.8=2, 865/3.0=2, 92/86=1, 92/86=1...(6) Peak 2098 from c13no.peaks (7.30, 4.14, 55.83 ppm; 4.01 A): 2 out of 12 assignments used, quality = 0.96: * H LEU 50 + HA LEU 50 OK 88 88 - 100 - 3.0=100 H LEU 50 + HA LEU 250 OK 69 88 - 78 - 597/2.9=12, 4.5/319=11, 595=11, 594/2.9=10...(21) QE PHE 41 - HA LEU 50 OK 30 91 - 33 - 279/3.9=6, 1663/3.0=4, 1665/3.0=4, 2103/3.7=4...(12) QE PHE 41 - HA LEU 250 OK 30 91 - 33 - 279/3.9=6, 1663/2.9=4, 1665/2.9=4, 2104/3.9=4...(13) HZ PHE 41 - HA LEU 50 OK 22 91 - 24 - 2104/3.9=3, 1663/3.0=3, 1665/3.0=3, 2103/3.7=3...(10) HZ PHE 41 - HA LEU 250 OK 22 91 - 24 - 1663/2.9=3, 1665/2.9=3, 2104/3.9=3, ~1663=3...(10) H LEU 50 - HA ALA 55 OK 17 97 - 17 - 595=3, 602/2.1=2, 3.7/316=1, 3.7/317=1 H LEU 50 - HA ALA 255 OK 15 97 - 16 - 595=3, 602/2.1=2, 3.7/316=1, 3.7/317=1 HZ PHE 41 - HA ALA 55 lone 5 99 - 5 - 143/6.0=3 HZ PHE 41 - HA ALA 255 lone 4 99 - 4 - 143/5.8=3 QE PHE 41 - HA ALA 55 lone 3 99 - 3 - QE PHE 41 - HA ALA 255 lone 2 99 - 2 - Peak 2103 from c13no.peaks (7.30, 1.58, 27.30 ppm; 3.72 A): 4 out of 6 assignments used, quality = 0.98: H LEU 50 + HG LEU 250 OK 79 98 - 81 - 592=18, 596/2.1=13, 597/3.0=10, 3.7/1272=9...(25) * H LEU 50 + HG LEU 50 OK 72 98 - 73 - 4.8=45, 596/2.1=14, 594/2.9=11, 599/2.1=8...(12) QE PHE 41 + HG LEU 250 OK 46 100 - 46 - ~2510=7, 279/2.1=7, ~2507=6, ~321=6...(14) QE PHE 41 + HG LEU 50 OK 46 100 - 46 - ~2510=7, 279/2.1=7, ~2507=6, ~321=6...(14) HZ PHE 41 - HG LEU 250 OK 28 100 - 28 - ~279=5, 2104/2.1=4, 2511/2.1=3, ~2104=3...(10) HZ PHE 41 - HG LEU 50 OK 28 100 - 28 - ~279=4, 2104/2.1=4, 2511/2.1=3, ~2104=3...(10) Peak 2104 from c13no.peaks (7.30, 0.80, 23.15 ppm; 3.92 A): 4 out of 6 assignments used, quality = 0.99: H LEU 50 + QD2 LEU 50 OK 84 98 - 86 - 4.5=65, 3.0/319=15, 592/2.1=13, 594/3.1=12...(15) H LEU 50 + QD2 LEU 250 OK 82 98 - 84 - 596=18, 3.0/319=16, 592/2.1=14, 3.7/2472=13...(24) QE PHE 41 + QD2 LEU 250 OK 56 100 - 57 - 2.2/2507=11, 4.4/1611=9, ~2510=8, 279/2.1=8...(18) QE PHE 41 + QD2 LEU 50 OK 56 100 - 57 - 2.2/2507=11, 4.4/1611=9, ~2510=8, 279/2.1=8...(18) HZ PHE 41 - QD2 LEU 250 OK 42 99 - 43 - 3.8/2507=8, 5.8/1611=6, ~279=5, 2103/2.1=4...(14) HZ PHE 41 - QD2 LEU 50 OK 42 99 - 43 - 3.8/2507=8, 5.8/1611=6, ~279=5, 2103/2.1=3...(14) Peak 2106 from c13no.peaks (3.62, 0.95, 25.68 ppm; 4.87 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2107 from c13no.peaks (3.03, 0.95, 25.68 ppm; 4.60 A): 3 out of 4 assignments used, quality = 0.71: HB3 PHE 41 + QD1 LEU 250 OK 43 73 - 59 - 2.4/2510=16, 2384/2.1=15, ~321=10, ~2507=10...(13) * HB3 PHE 41 + QD1 LEU 50 OK 43 73 - 59 - 2.4/2510=16, 2384/2.1=15, ~321=10, ~2507=9...(14) HB3 TYR 87 + QD1 LEU 250 OK 10 83 - 13 - 441/5.1=4, 745/7.4=3, 2384/2.1=3 HB3 TYR 87 - QD1 LEU 50 poor 10 83 - 11 - 441/5.2=3, 745/7.6=3, 2384/2.1=3 Peak 2110 from c13no.peaks (3.71, 0.74, 25.12 ppm; 3.98 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA LYS 76 - QD2 LEU 79 Peak 2111 from c13no.peaks (4.14, 0.74, 25.12 ppm; 4.76 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2112 from c13no.peaks (4.35, 0.74, 25.12 ppm; 5.09 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2114 from c13no.peaks (7.61, 0.74, 25.12 ppm; 4.89 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H LYS 80 - QD2 LEU 79 Peak 2115 from c13no.peaks (7.85, 0.74, 25.12 ppm; 4.25 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H LEU 79 - QD2 LEU 79 Peak 2116 from c13no.peaks (8.71, 1.60, 34.45 ppm; 4.04 A): 4 out of 6 assignments used, quality = 0.99: * H CYS 53 + HB2 ARG 52 OK 89 94 - 95 - 4.2=86, 751/3.0=23, 760/2.9=15, 762/2.9=14...(12) H CYS 53 + HB2 ARG 252 OK 72 94 - 77 - 756=15, 751/3.0=13, 760/3.0=13, 3.6/1200=13...(16) H ARG 52 + HB2 ARG 52 OK 64 64 - 100 - 4.0=100 H ARG 52 + HB2 ARG 252 OK 47 64 - 74 - 2.9/1200=14, 4.7/1198=10, 4.0/1201=10, 4.7/1197=10...(19) HD21 ASN 65 - HB2 ARG 52 lone 6 86 - 7 - HD21 ASN 65 - HB2 ARG 252 lone 5 86 - 6 - Peak 2122 from c13no.peaks (1.52, 2.95, 43.78 ppm; 3.79 A): 2 out of 12 assignments used, quality = 1.00: * HG2 ARG 58 + HD2 ARG 58 OK 99 99 - 100 - 3.0=100 HG2 ARG 58 + HD2 ARG 258 OK 81 99 - 82 - 2364/1.8=14, 1519/3.6=11, 2609/3.0=11, 1520/3.6=11...(30) HG2 ARG 58 - HD2 ARG 294 lone 8 83 - 10 - 2365=1, 2364/1.8=1 HG2 ARG 58 - HD2 ARG 94 lone 8 83 - 9 - 2365=1, 2364/1.8=1 HG2 ARG 58 - HD2 ARG 252 lone 4 83 - 5 - HG2 ARG 58 - HD2 ARG 52 lone 4 83 - 5 - HG2 LYS 76 - HD2 ARG 294 lone 2 66 - 3 - HG2 LYS 76 - HD2 ARG 252 lone 2 66 - 3 - HG2 LYS 76 - HD2 ARG 94 lone 2 66 - 3 - HG2 LYS 76 - HD2 ARG 52 lone 2 66 - 3 - HG2 LYS 76 - HD2 ARG 258 lone 1 83 - 1 - HG2 LYS 76 - HD2 ARG 58 lone 1 83 - 1 - Peak 2124 from c13no.peaks (3.02, 3.02, 44.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.72: * HD3 ARG 52 + HD3 ARG 52 OK 72 72 - 100 Peak 2125 from c13no.peaks (6.71, 2.97, 44.03 ppm; 4.06 A): 4 out of 4 assignments used, quality = 0.70: QE TYR 59 + HD2 ARG 252 OK 28 81 - 35 - 221/1.8=10, 224/3.5=7, 1872/3.5=6, 221=6...(7) * QE TYR 59 + HD2 ARG 52 OK 28 81 - 35 - 221/1.8=10, 224/3.6=7, 1872/3.6=6, 221=6...(7) QE PHE 60 + HD2 ARG 252 OK 25 83 - 30 - 1879/1.8=10, 1870/3.5=5, 1872/3.5=5, 758/6.1=4...(7) QE PHE 60 + HD2 ARG 52 OK 24 83 - 29 - 1879/1.8=10, 1870/3.6=5, 1872/3.6=5, 758/6.3=3...(8) Peak 2127 from c13no.peaks (0.89, 3.02, 44.10 ppm; 4.05 A): 0 out of 10 assignments used, low quality = 0.22: QD2 LEU 82 - HD3 ARG 252 OK 12 72 - 17 - 2132/1.8=8, 2530/3.5=2, 3.1/446=2, ~2128=1 QD2 LEU 82 - HD3 ARG 52 OK 11 72 - 16 - 2132/1.8=8, 2530/3.6=2, 3.1/446=2, ~2128=1 HB2 LEU 45 - HD3 ARG 252 poor 9 62 - 14 - 2132/1.8=7, 1.8/447=2, ~822=2, ~2130=2 HB2 LEU 45 - HD3 ARG 52 poor 8 62 - 13 - 2132/1.8=7, 1.8/447=2, ~822=2, ~2130=2 QG1 VAL 102 - HD3 ARG 252 lone 3 74 - 4 - 2132/1.8=2, ~2132=1 QG1 VAL 102 - HD3 ARG 52 lone 3 74 - 4 - 2132/1.8=2, ~2132=1 QG2 VAL 102 - HD3 ARG 252 lone 2 65 - 4 - 2132/1.8=2, ~2132=1 QG2 VAL 102 - HD3 ARG 52 lone 2 65 - 3 - 2132/1.8=2, ~2132=1 QD2 LEU 54 - HD3 ARG 252 lone 2 72 - 2 - 2132/1.8=1 ! QD2 LEU 54 - HD3 ARG 52 lone 1 72 - 2 - 2132/1.8=1 Peak 2128 from c13no.peaks (1.60, 2.97, 44.03 ppm; 3.94 A): 2 out of 12 assignments used, quality = 0.99: * HB2 ARG 52 + HD2 ARG 52 OK 96 96 - 100 - 3.6=100 HB2 ARG 52 + HD2 ARG 252 OK 87 96 - 91 - 584/1.8=15, 1198/3.0=15, 1197/3.0=15, 2.9/2131=15...(23) HB2 LEU 82 - HD2 ARG 252 OK 16 95 - 17 - 3.1/2132=6, ~2127=4, 446/1.8=2, 1958/3.0=1 HB2 LEU 82 - HD2 ARG 52 OK 16 95 - 16 - 3.1/2132=6, ~2127=4, 446/1.8=2, 1960/3.0=1 HB3 LEU 79 - HD2 ARG 252 OK 14 97 - 14 - 446/1.8=2, 1960/3.0=2, 1958/3.0=2, 1202/3.5=2 HB3 LEU 79 - HD2 ARG 52 OK 13 97 - 13 - 446/1.8=2, 1960/3.0=2, 1958/3.0=2, 1202/3.6=2 HG LEU 50 - HD2 ARG 252 poor 9 77 - 12 - 1202/3.5=2, 738/6.3=2, 1960/3.0=2, 1958/3.0=1...(6) HG LEU 50 - HD2 ARG 52 poor 8 77 - 10 - 434/8.2=1, 1960/3.0=1, 1202/3.6=1, 1958/3.0=1 HB2 PRO 46 - HD2 ARG 252 lone 3 65 - 4 - 7.2/2132=1 HB2 PRO 46 - HD2 ARG 52 lone 2 65 - 4 - 7.2/2132=1 HD2 LYS 76 - HD2 ARG 252 lone 2 62 - 4 - HD2 LYS 76 - HD2 ARG 52 lone 2 62 - 3 - Peak 2129 from c13no.peaks (1.42, 2.97, 44.03 ppm; 3.79 A): 2 out of 14 assignments used, quality = 0.96: * HB3 ARG 52 + HD2 ARG 52 OK 84 84 - 100 - 3.6=100 HB3 ARG 52 + HD2 ARG 252 OK 75 84 - 88 - 2.9/2131=14, 2.9/2130=13, 2133/1.8=12, 1204/3.0=12...(24) HG2 LYS 77 - HD2 ARG 252 lone 8 96 - 8 - 2262=3, 2133/1.8=1 HG2 LYS 77 - HD2 ARG 52 lone 7 96 - 8 - 2262=3, 2133/1.8=1 HB2 LEU 79 - HD2 ARG 252 poor 7 62 - 12 - 1.8/2128=2, ~446=1, 2133/1.8=1, 1959/3.0=1...(7) HB2 LEU 79 - HD2 ARG 52 poor 7 62 - 11 - 1.8/2128=2, ~446=1, 1959/3.0=1, 1957/3.0=1...(7) QB ALA 55 - HD2 ARG 252 lone 6 94 - 7 - 1957/3.0=1, 1959/3.0=1, 755/6.1=1, 2133/1.8=1 QB ALA 55 - HD2 ARG 52 lone 6 94 - 6 - 755/6.3=1, 1957/3.0=1, 1959/3.0=1 QB ALA 39 - HD2 ARG 252 lone 5 97 - 5 - 2133/1.8=1 QB ALA 39 - HD2 ARG 52 lone 5 97 - 5 - 2133/1.8=1 QB ALA 57 - HD2 ARG 252 lone 3 70 - 5 - 8.2/2125=1 QB ALA 57 - HD2 ARG 52 lone 3 70 - 5 - 8.2/2125=1 HG2 ARG 78 - HD2 ARG 252 lone 3 90 - 4 - HG2 ARG 78 - HD2 ARG 52 lone 3 90 - 3 - Peak 2130 from c13no.peaks (1.27, 2.97, 44.03 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 52 + HD2 ARG 52 OK 96 96 - 100 - 3.0=100 HG2 ARG 52 + HD2 ARG 252 OK 88 96 - 92 - 1.8/2131=17, 1956=16, 447/1.8=16, 1381/3.0=15...(32) HB3 LEU 45 - HD2 ARG 252 OK 12 67 - 17 - 1.8/2132=6, ~2127=4, 3.0/822=2, 447/1.8=2 HB3 LEU 45 - HD2 ARG 52 OK 11 67 - 17 - 1.8/2132=6, ~2127=4, 3.0/822=2, 447/1.8=2 Peak 2131 from c13no.peaks (1.13, 2.97, 44.03 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.99: * HG3 ARG 52 + HD2 ARG 52 OK 91 91 - 100 - 3.0=100 HG3 ARG 52 + HD2 ARG 252 OK 86 91 - 94 - 448/1.8=19, 1.8/2130=17, 1955=16, 1381/3.0=15...(32) Peak 2132 from c13no.peaks (0.89, 2.97, 44.03 ppm; 4.02 A): 0 out of 10 assignments used, low quality = 0.45: QD2 LEU 82 - HD2 ARG 252 OK 15 90 - 17 - 2127/1.8=8, 2530/3.5=2, 3.1/2128=2, ~446=1 QD2 LEU 82 - HD2 ARG 52 OK 15 90 - 16 - 2127/1.8=8, 2530/3.6=2, 3.1/2128=2, ~446=1 HB2 LEU 45 - HD2 ARG 252 OK 13 88 - 15 - 2127/1.8=6, 3.0/822=2, 1.8/2130=2, ~447=2 HB2 LEU 45 - HD2 ARG 52 OK 12 88 - 14 - 2127/1.8=6, 3.0/822=2, 1.8/2130=2, ~447=1 QG1 VAL 102 - HD2 ARG 252 lone 4 96 - 4 - 2127/1.8=2, ~2127=1 QG1 VAL 102 - HD2 ARG 52 lone 3 96 - 4 - 2127/1.8=2 QG2 VAL 102 - HD2 ARG 252 lone 3 90 - 4 - 2127/1.8=2, ~2127=1 QG2 VAL 102 - HD2 ARG 52 lone 3 90 - 3 - 2127/1.8=1, ~2127=1 QD2 LEU 54 - HD2 ARG 252 lone 2 95 - 2 - 2127/1.8=1 ! QD2 LEU 54 - HD2 ARG 52 lone 2 95 - 2 - 2127/1.8=1 Peak 2133 from c13no.peaks (1.42, 3.02, 44.03 ppm; 3.86 A): 2 out of 14 assignments used, quality = 0.91: * HB3 ARG 52 + HD3 ARG 52 OK 74 74 - 100 - 3.6=100 HB3 ARG 52 + HD3 ARG 252 OK 67 74 - 90 - 1.8/584=15, 2.9/448=14, 1206=14, 2.9/447=13...(26) QB ALA 39 - HD3 ARG 252 lone 8 87 - 9 - 5.0/275=5 QB ALA 39 - HD3 ARG 52 lone 7 87 - 8 - 5.0/275=4 HB2 LEU 79 - HD3 ARG 252 poor 7 53 - 12 - 1.8/446=2, ~2128=1, 2129/1.8=1, 1959/3.0=1...(7) HG2 LYS 77 - HD3 ARG 252 lone 6 87 - 7 - 2262/1.8=3 HB2 LEU 79 - HD3 ARG 52 poor 6 53 - 11 - 1.8/446=2, ~2128=1, 2129/1.8=1, 1959/3.0=1...(7) QB ALA 55 - HD3 ARG 252 lone 6 84 - 7 - 1957/3.0=1, 1959/3.0=1, 755/6.1=1, 2129/1.8=1 HG2 LYS 77 - HD3 ARG 52 lone 6 87 - 6 - 2262/1.8=2 QB ALA 55 - HD3 ARG 52 lone 5 84 - 6 - 755/6.3=1, 1957/3.0=1, 1959/3.0=1, 2129/1.8=1 HG2 ARG 78 - HD3 ARG 252 lone 3 80 - 3 - HG2 ARG 78 - HD3 ARG 52 lone 2 80 - 3 - QB ALA 57 - HD3 ARG 252 lone 2 60 - 3 - 8.2/1879=1 QB ALA 57 - HD3 ARG 52 lone 2 60 - 3 - 8.2/1879=1 Peak 2134 from c13no.peaks (8.38, 1.74, 27.87 ppm; 4.55 A): 2 out of 4 assignments used, quality = 0.98: * H ALA 55 + HG LEU 54 OK 87 100 - 87 - 5.3=64, 803/2.1=15, 1638/2.9=15, 391/5.2=11...(18) H ALA 55 + HG LEU 254 OK 86 100 - 86 - 799=21, 1716/3.0=15, 803/2.1=14, 4.3/525=13...(23) HE1 HIS 69 - HG LEU 254 lone 3 65 - 5 - 54/3.0=1 HE1 HIS 69 - HG LEU 54 lone 3 65 - 5 - 54/2.9=1 Peak 2135 from c13no.peaks (8.38, 4.15, 55.83 ppm; 3.84 A): 2 out of 8 assignments used, quality = 0.99: * H ALA 55 + HA ALA 55 OK 96 96 - 100 - 3.0=100 H ALA 55 + HA ALA 255 OK 61 96 - 63 - 2399/2.1=13, 797/3.6=12, 796=8, 1716/5.9=5...(23) H ALA 55 - HA LEU 250 OK 11 94 - 11 - 796=2, 2.9/1254=1, ~602=1 H ALA 55 - HA LEU 50 OK 11 94 - 11 - 796=2, 2.9/1254=1 HE1 HIS 69 - HA ALA 55 lone 2 60 - 3 - HE1 HIS 69 - HA ALA 255 lone 2 60 - 3 - HE1 HIS 69 - HA LEU 50 lone 2 57 - 3 - 269/5.9=2 HE1 HIS 69 - HA LEU 250 lone 1 57 - 3 - 269/6.6=2 Peak 2136 from c13no.peaks (8.79, 4.14, 55.83 ppm; 4.03 A): 2 out of 12 assignments used, quality = 0.96: H HIS 51 + HA LEU 50 OK 90 90 - 100 - 3.6=100 H HIS 51 + HA LEU 250 OK 63 90 - 70 - 428=13, 437/3.9=10, 429/3.0=10, 5.2/319=9...(18) H ILE 61 - HA LEU 50 OK 24 85 - 28 - 593/3.0=4, 2463/3.0=4, 1664/3.0=3, 2663/3.9=3...(13) H ILE 61 - HA LEU 250 OK 23 85 - 28 - 593/3.0=4, 2463/2.9=4, 1664/2.9=3, 2663/3.9=3...(13) H ASN 65 - HA LEU 50 OK 12 84 - 14 - 414=2, 5.4/1054=1, 5.4/1045=1, 2463/3.0=1 H ASN 65 - HA LEU 250 OK 12 84 - 14 - 414=2, 5.4/1054=1, 5.4/1045=1, 2463/2.9=1 H ASN 65 - HA ALA 55 lone 9 93 - 10 - ~155=3, 414=2 H ASN 65 - HA ALA 255 lone 9 93 - 10 - ~155=3, 414=2 H HIS 51 - HA ALA 55 lone 9 98 - 9 - 428=1, 4.6/595=1 H HIS 51 - HA ALA 255 lone 8 98 - 8 - 428=1, 4.6/595=1 H ILE 61 - HA ALA 55 lone 3 94 - 3 - H ILE 61 - HA ALA 255 lone 2 94 - 2 - Peak 2137 from c13no.peaks (8.82, 4.15, 55.83 ppm; 4.12 A): 0 out of 4 assignments used, low quality = 0.26: H ILE 61 - HA LEU 250 OK 14 57 - 24 - 750/6.9=5, 593/3.0=3, 1666/2.9=2, ~600=2...(12) H ILE 61 - HA LEU 50 OK 14 57 - 24 - 750/6.9=5, 593/3.0=3, 1666/3.0=2, ~600=2...(12) H ILE 61 - HA ALA 55 lone 1 60 - 1 - H ILE 61 - HA ALA 255 lone 1 60 - 1 - Peak 2138 from c13no.peaks (8.94, 4.22, 60.71 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.83: * H CYS 56 + HA CYS 56 OK 67 67 - 100 - 3.0=100 H CYS 56 + HA CYS 256 OK 49 67 - 73 - 445/3.6=13, 2011/3.0=13, 447/3.0=12, 4.0/160=10...(16) Peak 2139 from c13no.peaks (4.21, 4.22, 60.71 ppm; diagonal): 1 out of 1 assignment used, quality = 0.61: * HA CYS 56 + HA CYS 56 OK 61 61 - 100 Peak 2140 from c13no.peaks (7.96, 4.22, 60.71 ppm; 4.52 A): 2 out of 6 assignments used, quality = 0.84: * H ALA 57 + HA CYS 56 OK 68 68 - 100 - 3.6=100 H ALA 57 + HA CYS 256 OK 50 68 - 73 - 472/2.9=19, 2009/3.0=12, 473/3.0=11, 4.4/160=11...(14) H LYS 67 - HA CYS 256 lone 4 48 - 8 - 1327/6.9=1, 445/2.9=1, 2009/3.0=1 H LYS 67 - HA CYS 56 lone 4 48 - 7 - 1327/7.0=1, 445/3.0=1 H GLN 81 - HA CYS 256 lone 2 51 - 5 - H GLN 81 - HA CYS 56 lone 2 51 - 4 - Peak 2141 from c13no.peaks (7.27, 3.89, 52.86 ppm; 3.74 A): 2 out of 8 assignments used, quality = 0.97: * H ARG 58 + HA ALA 57 OK 95 95 - 100 - 3.6=100 H ARG 58 + HA ALA 257 OK 49 95 - 52 - 653=13, 1327/3.0=10, 3.7/375=9, 2147/2.1=8...(13) H LEU 50 - HA ALA 257 OK 11 72 - 15 - 470/3.0=3, 3.0/2653=2, 2147/2.1=2, ~471=2 H LEU 50 - HA ALA 57 OK 10 72 - 14 - 470/2.9=3, 3.0/2653=2, 2147/2.1=2, ~471=2 HZ PHE 41 - HA ALA 257 lone 3 57 - 5 - 143/6.0=1, 470/3.0=1 HZ PHE 41 - HA ALA 57 lone 3 57 - 5 - 143/6.2=1, 470/2.9=1 H LEU 66 - HA ALA 257 lone 2 68 - 3 - H LEU 66 - HA ALA 57 lone 2 68 - 2 - Peak 2142 from c13no.peaks (7.97, 3.89, 52.86 ppm; 3.24 A): 2 out of 6 assignments used, quality = 0.97: * H ALA 57 + HA ALA 57 OK 95 95 - 100 - 2.9=100 H ALA 57 + HA ALA 257 OK 50 95 - 53 - 467=12, 469/2.1=10, 2.9/375=8, 1327/3.6=7...(15) H GLN 81 - HA ALA 257 lone 6 70 - 8 - 2.9/2653=2, ~471=2, ~2654=1 H GLN 81 - HA ALA 57 lone 6 70 - 8 - 2.9/2653=2, ~471=2 H LYS 67 - HA ALA 257 lone 4 83 - 5 - 1327/3.6=2, 2148/2.1=1 H LYS 67 - HA ALA 57 lone 4 83 - 5 - 1327/3.6=2 Peak 2143 from c13no.peaks (8.95, 3.89, 52.86 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.88: H CYS 56 + HA ALA 57 OK 67 96 - 70 - 6.4=36, 472/2.9=22, 2011/6.2=10, 447/6.2=10...(9) H CYS 56 + HA ALA 257 OK 64 96 - 67 - 472/3.0=20, 450=17, 4.6/2142=9, 2138/5.4=8...(13) Peak 2144 from c13no.peaks (6.96, 4.10, 52.55 ppm; 4.13 A): 0 out of 4 assignments used, low quality = 0.33: ! HD2 HIS 51 - HA ASP 62 OK 18 95 - 19 - 285=9, 1334/2.9=7, 283/6.1=2 HD2 HIS 51 - HA ASP 262 OK 18 95 - 19 - 285=9, 1334/3.0=7, 283/6.2=1 HD22 ASN 38 - HA ASP 262 lone 9 99 - 9 - 1334/3.0=7, 1551/6.0=1 HD22 ASN 38 - HA ASP 62 lone 9 99 - 9 - 1334/2.9=6, 1551/6.0=1 Peak 2145 from c13no.peaks (7.40, 4.10, 52.55 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.98: * H ASP 62 + HA ASP 62 OK 94 94 - 100 - 2.9=100 H ASP 62 + HA ASP 262 OK 65 94 - 69 - 876=14, 4.4/2633=7, 1574/5.8=7, 2154/5.4=6...(22) Peak 2146 from c13no.peaks (8.33, 4.10, 52.55 ppm; 3.65 A): 1 out of 8 assignments used, quality = 1.00: * H SER 63 + HA ASP 62 OK 100 100 - 100 - 3.6=100 H SER 63 - HA ASP 262 OK 39 100 - 39 - 680=11, 4.6/2145=7, 679/3.0=6, 1331/3.0=4...(12) H TYR 59 - HA ASP 262 OK 17 100 - 17 - 1331/3.0=4, 4.5/95=2, ~887=2, 814/3.0=2 H TYR 59 - HA ASP 62 OK 16 100 - 16 - 1331/2.9=3, 4.5/95=2, 814/2.9=2, ~887=2 HE1 HIS 69 - HA ASP 262 OK 12 92 - 12 - 50=6, 1331/3.0=1, 323/3.0=1 HE1 HIS 69 - HA ASP 62 OK 11 92 - 12 - 50=6, 1331/2.9=1, 323/2.9=1 H ASP 44 - HA ASP 262 lone 0 62 - 1 - H ASP 44 - HA ASP 62 lone 0 62 - 1 - Peak 2147 from c13no.peaks (7.27, 1.40, 16.61 ppm; 4.14 A): 4 out of 8 assignments used, quality = 0.95: * H ARG 58 + QB ALA 57 OK 87 87 - 100 - 3.7=100 H ARG 58 + QB ALA 257 OK 48 87 - 56 - 1327/2.9=12, 2141/2.1=11, 3.6/375=11, 4.6/469=8...(13) H LEU 50 + QB ALA 257 OK 13 64 - 20 - 470/2.9=3, 3.0/2654=3, ~471=2, 2141/2.1=2...(7) H LEU 50 + QB ALA 57 OK 11 64 - 17 - 470/2.9=3, 3.0/2654=3, ~471=2, 2141/2.1=2...(6) HZ PHE 41 - QB ALA 57 lone 3 51 - 7 - 143/5.5=2, 470/2.9=1 HZ PHE 41 - QB ALA 257 lone 3 51 - 7 - 143/5.7=2, 470/2.9=1 H LEU 66 - QB ALA 257 lone 3 60 - 5 - ~1652=1 H LEU 66 - QB ALA 57 lone 2 60 - 4 - Peak 2148 from c13no.peaks (7.98, 1.40, 16.61 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.84: * H ALA 57 + QB ALA 57 OK 73 73 - 100 - 2.9=100 H ALA 57 + QB ALA 257 OK 42 73 - 58 - 469=12, 2142/2.1=10, 2.9/375=9, 1327/3.5=7...(19) H LYS 67 - QB ALA 257 lone 5 88 - 5 - 1327/3.5=2 H LYS 67 - QB ALA 57 lone 4 88 - 5 - 1327/3.7=2 Peak 2151 from c13no.peaks (8.34, 2.95, 43.92 ppm; 4.68 A): 8 out of 18 assignments used, quality = 0.92: * H TYR 59 + HD2 ARG 58 OK 60 77 - 78 - 6.2=43, 817/3.0=17, 1920/3.0=13, 1525/3.5=13...(12) H TYR 59 + HD2 ARG 258 OK 54 77 - 70 - 817/3.0=14, 1920/3.0=10, 1525/3.6=10, 4.9/2122=9...(20) H SER 63 + HD2 ARG 258 OK 14 72 - 19 - 1525/3.6=3, 2362/3.0=2, 1920/3.0=2, 1528/3.6=2...(6) H SER 63 + HD2 ARG 58 OK 13 72 - 18 - 1525/3.5=2, 2362/3.0=2, 1920/3.0=2, 1528/3.5=2...(6) H TYR 59 + HD2 ARG 252 OK 12 89 - 14 - 821/8.8=4, 6.4/2125=3, 4.7/2382=2, 8.7/2125=1 H TYR 59 + HD2 ARG 52 OK 12 89 - 13 - 821/8.8=4, 6.4/2125=3, 4.7/2382=2, 8.7/2125=1 HE1 HIS 69 + HD2 ARG 258 OK 11 80 - 14 - 2362/3.0=2, 1525/3.6=2, 1920/3.0=2, 1528/3.6=2 HE1 HIS 69 + HD2 ARG 58 OK 11 80 - 13 - 2362/3.0=2, 1525/3.5=2, 1920/3.0=1, 1528/3.5=1 HE1 HIS 69 - HD2 ARG 52 lone 5 92 - 6 - 269/8.8=2 HE1 HIS 69 - HD2 ARG 252 lone 5 92 - 6 - 269/8.8=2 H TYR 59 - HD2 ARG 294 lone 4 50 - 7 - H TYR 59 - HD2 ARG 94 lone 4 50 - 7 - HE1 HIS 69 - HD2 ARG 294 lone 3 53 - 5 - 51/1.8=2 HE1 HIS 69 - HD2 ARG 94 lone 3 53 - 5 - 51/1.8=2 H SER 63 - HD2 ARG 52 lone 2 85 - 2 - H SER 63 - HD2 ARG 252 lone 2 85 - 2 - H SER 63 - HD2 ARG 294 lone 1 47 - 2 - H SER 63 - HD2 ARG 94 lone 1 47 - 2 - Peak 2152 from c13no.peaks (7.52, 2.54, 41.22 ppm; 4.76 A): 4 out of 8 assignments used, quality = 0.93: * H LEU 45 + HB3 ASP 44 OK 73 73 - 100 - 4.6=100 H LEU 45 + HB3 ASP 244 OK 45 73 - 62 - 837/4.1=10, 2153/1.8=8, 4.5/838=7, 784=7...(17) H HIS 75 + HB3 ASP 244 OK 30 83 - 36 - 524/1.8=20, 527/6.9=4, 837/4.1=4, 2616/5.9=2...(10) H HIS 75 + HB3 ASP 44 OK 29 83 - 35 - 524/1.8=19, 837/4.0=3, 527/7.9=3, 2616/5.7=3...(10) H ARG 78 - HB3 ASP 244 poor 8 76 - 11 - 837/4.1=2, 2153/1.8=2, 2616/5.9=1, 776/6.9=1 H ARG 78 - HB3 ASP 44 poor 8 76 - 10 - 837/4.0=2, 2153/1.8=2, 2616/5.7=1 HE21 GLN 81 - HB3 ASP 44 lone 3 66 - 4 - HE21 GLN 81 - HB3 ASP 244 lone 3 66 - 4 - Peak 2153 from c13no.peaks (7.52, 2.72, 41.22 ppm; 4.43 A): 4 out of 8 assignments used, quality = 0.93: * H LEU 45 + HB2 ASP 44 OK 72 77 - 94 - 4.6=89, 4.5/840=14, 784/1.8=13, 2616/5.7=6...(12) H LEU 45 + HB2 ASP 244 OK 39 77 - 52 - 837/4.1=9, 784/1.8=8, 4.5/840=6, 783/6.7=6...(15) H HIS 75 + HB2 ASP 244 OK 35 87 - 41 - 524=21, 2152/1.8=5, 527/6.9=3, 837/4.1=3...(13) H HIS 75 + HB2 ASP 44 OK 34 87 - 40 - 524=20, 2152/1.8=5, 4.5/1827=3, 837/4.0=3...(11) H ARG 78 - HB2 ASP 244 lone 8 79 - 10 - 837/4.1=2, 2152/1.8=1 H ARG 78 - HB2 ASP 44 lone 7 79 - 9 - 837/4.0=2, 2152/1.8=1, 2616/5.7=1 HE21 GLN 81 - HB2 ASP 44 lone 2 70 - 3 - HE21 GLN 81 - HB2 ASP 244 lone 2 70 - 3 - Peak 2154 from c13no.peaks (7.40, 3.95, 63.79 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.75: * H ASP 62 + HA ILE 61 OK 51 51 - 100 - 3.6=100 H ASP 62 + HA ILE 261 OK 48 51 - 94 - 459/3.0=21, 1574/3.2=20, 1578/3.0=18, 1591/4.2=16...(25) Peak 2155 from c13no.peaks (8.79, 3.95, 63.79 ppm; 4.38 A): 6 out of 6 assignments used, quality = 0.89: * H ILE 61 + HA ILE 61 OK 54 54 - 100 - 3.0=100 H ILE 61 + HA ILE 261 OK 48 54 - 89 - 457=17, 459/3.6=15, 454/3.0=14, 453/3.2=14...(27) H ASN 65 + HA ILE 61 OK 17 51 - 34 - 422/3.6=14, 1576/3.2=4, 2165/4.2=3, 116/6.0=3...(10) H ASN 65 + HA ILE 261 OK 17 51 - 34 - 422/3.6=14, 425/3.2=4, 2165/4.1=3, 1586/4.2=2...(9) H HIS 51 + HA ILE 261 OK 17 58 - 29 - 439/6.5=3, 4.6/600=3, 2165/4.1=3, 1576/3.2=3...(12) H HIS 51 + HA ILE 61 OK 17 58 - 28 - 439/6.2=4, 4.6/600=3, 2165/4.2=3, 1576/3.2=3...(12) Peak 2156 from c13no.peaks (7.85, 3.99, 63.55 ppm; 3.66 A): 3 out of 10 assignments used, quality = 0.59: * H SER 83 + HB3 SER 83 OK 45 56 - 81 - 4.0=76, 4.6/2157=11, 669/7.3=3, 671/7.3=3 H SER 83 + HB3 SER 283 OK 17 56 - 31 - 665=12, 666/3.0=6, 2.9/197=6, 4.6/2157=5...(8) H LEU 82 + HB3 SER 83 OK 11 33 - 32 - 4.6/665=12, 7.6=11, 2218/3.0=4, 7.6/560=3...(7) H LEU 82 - HB3 SER 283 poor 5 33 - 17 - 4.6/665=5, 2218/3.0=3, 535/6.8=2, 536/6.2=2...(8) H LEU 79 - HB3 SER 283 lone 2 43 - 4 - 2337/8.9=1 H LEU 79 - HB3 SER 83 lone 1 43 - 3 - 4.6/547=1 H ALA 39 - HB3 SER 283 lone 1 54 - 2 - H ALA 39 - HB3 SER 83 lone 1 54 - 2 - H SER 72 - HB3 SER 283 lone 0 32 - 1 - H SER 72 - HB3 SER 83 lone 0 32 - 1 - Peak 2157 from c13no.peaks (7.77, 3.99, 63.55 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.45: H VAL 84 + HB3 SER 83 OK 35 43 - 82 - 4.6=75, 4.6/665=15, 555/6.7=6, 901/7.6=4...(7) H VAL 84 + HB3 SER 283 OK 15 43 - 35 - 560=9, 2220/3.0=8, 3.6/197=6, 4.6/665=6...(9) Peak 2158 from c13no.peaks (7.14, 0.94, 14.08 ppm; 4.19 A): 4 out of 4 assignments used, quality = 0.94: * HD22 ASN 65 + QD1 ILE 61 OK 67 100 - 68 - 1060=12, 1573/3.1=11, 1.7/2164=10, 1057/2.1=9...(18) HD22 ASN 65 + QD1 ILE 261 OK 67 100 - 67 - 1060=11, 1573/3.1=11, 1.7/2164=10, 1057/2.1=9...(19) QD PHE 41 + QD1 ILE 261 OK 26 94 - 28 - 125=6, 1573/3.1=4, 2.2/279=4, 1585/2.1=3...(8) QD PHE 41 + QD1 ILE 61 OK 26 94 - 28 - 125=6, 1573/3.1=4, 2.2/279=4, 1585/2.1=3...(9) Peak 2159 from c13no.peaks (2.92, 0.94, 14.09 ppm; 4.48 A): 4 out of 8 assignments used, quality = 0.95: * HB3 ASP 62 + QD1 ILE 61 OK 68 98 - 69 - 7.7=20, 2.9/2160=13, 3.8/2163=12, 1581/2.1=11...(15) HB3 ASP 62 + QD1 ILE 261 OK 67 98 - 68 - 2.9/2160=13, 3.8/2163=12, 1581/2.1=11, ~1583=8...(21) HB2 CYS 53 + QD1 ILE 261 OK 34 100 - 34 - 2234=5, 4.0/2164=4, 1.8/2238=4, 1581/2.1=4...(10) HB2 CYS 53 + QD1 ILE 61 OK 34 100 - 34 - 2242/7.5=5, 2234=5, 4.0/2164=4, 1.8/2238=4...(10) HD2 ARG 58 - QD1 ILE 261 OK 15 71 - 21 - 3.5/1100=3, ~774=2, 1581/2.1=2, 1.8/994=1...(6) HD2 ARG 58 - QD1 ILE 61 OK 14 71 - 19 - 3.5/1100=3, ~774=2, 1581/2.1=2, 152/7.5=1...(7) HB3 ASP 74 - QD1 ILE 261 poor 8 71 - 11 - 3.0/2162=3, ~2634=2, 1581/2.1=1 HB3 ASP 74 - QD1 ILE 61 poor 8 71 - 11 - 3.0/2162=3, ~2634=2, 1581/2.1=1 Peak 2160 from c13no.peaks (4.10, 0.94, 14.08 ppm; 4.36 A): 2 out of 8 assignments used, quality = 0.97: * HA ASP 62 + QD1 ILE 61 OK 83 100 - 83 - 6.2=34, 2.9/2163=14, 1583/2.1=12, 2633/3.1=10...(21) HA ASP 62 + QD1 ILE 261 OK 82 100 - 82 - 2.9/2163=13, 1583/2.1=12, 2633/3.1=11, ~1591=10...(27) HA2 GLY 47 - QD1 ILE 261 OK 16 94 - 17 - 2555/4.1=5, 2633/3.1=3, 1583/2.1=3, 876/5.5=1...(6) HA2 GLY 47 - QD1 ILE 61 OK 15 94 - 15 - 2555/4.2=5, 2633/3.1=3, 1583/2.1=3, 876/5.5=1 HA HIS 75 - QD1 ILE 261 OK 10 93 - 11 - 2570/3.2=2, 5.3/2162=2, 2633/3.1=2, 1583/2.1=1 HA HIS 75 - QD1 ILE 61 lone 9 93 - 10 - 2570/3.2=2, 5.3/2162=2, 2633/3.1=2, 1583/2.1=1 HA ARG 78 - QD1 ILE 261 lone 1 62 - 1 - HA ARG 78 - QD1 ILE 61 lone 1 62 - 1 - Peak 2161 from c13no.peaks (4.26, 0.94, 14.08 ppm; 5.04 A): 0 out of 14 assignments used, low quality = 0.33: HA VAL 84 - QD1 ILE 261 OK 13 82 - 16 - ~1567=3, 3.0/555=3, 5.3/2162=2, 3.6/906=2...(6) HA VAL 84 - QD1 ILE 61 OK 13 82 - 16 - ~1567=3, 3.0/555=2, 5.3/2162=2, 3.6/906=2...(6) HA PRO 43 - QD1 ILE 61 OK 11 99 - 11 - 823/8.8=3, 7.7/2158=2, 5.9/1578=2, 8.1/1610=1 HA PRO 43 - QD1 ILE 261 lone 9 99 - 9 - 7.7/2158=2, 5.9/1578=2, 8.1/1610=1 HA HIS 69 - QD1 ILE 261 lone 7 94 - 8 - 6.6/172=1 HA HIS 69 - QD1 ILE 61 lone 7 94 - 7 - 6.6/172=1 HA GLN 89 - QD1 ILE 261 lone 4 65 - 6 - 5.3/2162=3, 6.9/943=2 HA GLN 89 - QD1 ILE 61 lone 4 65 - 6 - 5.3/2162=2, 6.9/943=2 HA LEU 82 - QD1 ILE 61 lone 4 60 - 7 - 4.8/2162=3, 3.6/669=1, 6.6/555=1 HA LEU 82 - QD1 ILE 261 lone 4 60 - 6 - 4.8/2162=3, 3.6/669=1, 6.6/555=1 HA ALA 95 - QD1 ILE 261 lone 2 57 - 4 - HA ALA 95 - QD1 ILE 61 lone 2 57 - 3 - HA VAL 102 - QD1 ILE 61 lone 2 70 - 3 - HA VAL 102 - QD1 ILE 261 lone 2 70 - 2 - Peak 2162 from c13no.peaks (4.38, 0.94, 14.08 ppm; 5.12 A): 8 out of 10 assignments used, quality = 0.68: HA GLU 90 + QD1 ILE 261 OK 14 100 - 15 - 3.6/943=5, 2634/3.1=5, 5.3/2161=1 HA GLU 90 + QD1 ILE 61 OK 14 100 - 14 - 3.6/943=4, 2634/3.1=4, 5.3/2161=1 HA ASP 74 + QD1 ILE 261 OK 14 98 - 14 - 2634/3.1=4, 3.0/2159=1, 5.3/2160=1 HA SER 83 + QD1 ILE 261 OK 14 87 - 16 - 5.3/2161=4, 2634/3.1=3, 3.6/555=2, 2.9/669=1...(6) HA SER 83 + QD1 ILE 61 OK 13 87 - 15 - 5.3/2161=3, 2634/3.1=3, 3.6/555=2, 2.9/669=1 HA ASP 74 + QD1 ILE 61 OK 13 98 - 13 - 2634/3.1=4, 3.0/2159=1, 5.3/2160=1 HA PRO 86 + QD1 ILE 261 OK 13 90 - 14 - 2634/3.1=4, ~1567=4, 8.1/2161=2, 5.5/906=1 HA PRO 86 + QD1 ILE 61 OK 12 90 - 14 - 2634/3.1=4, ~1567=4, 8.1/2161=2, 5.5/906=1 HA PRO 46 - QD1 ILE 261 lone 8 98 - 8 - 2634/3.1=3, 5.2/2160=2 HA PRO 46 - QD1 ILE 61 lone 8 98 - 8 - 2634/3.1=3, 5.2/2160=2 Peak 2163 from c13no.peaks (7.40, 0.94, 14.08 ppm; 4.90 A): 2 out of 2 assignments used, quality = 0.99: * H ASP 62 + QD1 ILE 61 OK 91 94 - 97 - 5.5=71, 1591/2.1=22, 1574/3.1=21, 1594/2.1=17...(28) H ASP 62 + QD1 ILE 261 OK 89 94 - 95 - 1591/2.1=22, 1574/3.1=20, 1594/2.1=17, 1578/3.2=16...(31) Peak 2164 from c13no.peaks (8.70, 0.94, 14.08 ppm; 4.33 A): 4 out of 6 assignments used, quality = 0.96: * HD21 ASN 65 + QD1 ILE 61 OK 68 94 - 72 - 1.7/2158=15, 1051=11, 1592/2.1=11, 1593/2.1=10...(20) HD21 ASN 65 + QD1 ILE 261 OK 68 94 - 72 - 1.7/2158=15, 1051=11, 1592/2.1=10, 1593/2.1=10...(21) H CYS 53 + QD1 ILE 61 OK 38 98 - 38 - 761=6, 763/6.5=6, 758/7.5=5, 1593/2.1=4...(9) H CYS 53 + QD1 ILE 261 OK 37 98 - 37 - 761=6, 763/7.0=6, 1593/2.1=4, 1592/2.1=4...(9) H ARG 52 - QD1 ILE 261 OK 17 73 - 24 - 750/5.0=4, 4.6/761=3, 4.7/2165=2, 1575/3.1=2...(11) H ARG 52 - QD1 ILE 61 OK 17 73 - 23 - 750/4.6=4, 4.6/761=3, 4.7/2165=2, 4.3/2031=2...(10) Peak 2165 from c13no.peaks (8.79, 0.94, 14.08 ppm; 4.02 A): 2 out of 6 assignments used, quality = 0.98: * H ILE 61 + QD1 ILE 61 OK 84 95 - 89 - 4.6=65, 460/2.1=13, 3.0/325=13, 454/3.2=12...(17) H ILE 61 + QD1 ILE 261 OK 84 95 - 89 - 460/2.1=13, 3.0/325=12, 453/3.1=12, 454/3.2=12...(32) H ASN 65 - QD1 ILE 261 OK 40 96 - 42 - 422/5.5=7, 5.4/2158=6, ~1584=4, 5.4/2164=4...(15) H ASN 65 - QD1 ILE 61 OK 40 96 - 41 - 422/5.5=7, 5.4/2158=6, 5.4/2164=4, ~1584=4...(15) H HIS 51 - QD1 ILE 261 OK 33 99 - 33 - 436=4, 439/6.8=3, 1586/2.1=2, 1576/3.1=2...(16) H HIS 51 - QD1 ILE 61 OK 32 99 - 32 - 436=4, 1586/2.1=2, 439/6.9=2, 1576/3.1=2...(17) Peak 2166 from c13no.peaks (7.40, 2.92, 42.47 ppm; 4.87 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H ASP 62 - HB3 ASP 62 Peak 2167 from c13no.peaks (8.34, 2.92, 42.47 ppm; 3.90 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H SER 63 - HB3 ASP 62 Peak 2168 from c13no.peaks (7.61, 3.87, 57.73 ppm; 4.41 A): 4 out of 6 assignments used, quality = 0.95: * H LYS 80 + HA LEU 79 OK 78 78 - 100 - 3.6=100 H LYS 80 + HA LEU 279 OK 66 78 - 84 - 577/3.0=16, 546=13, 1660/2.9=11, 1658/2.9=10...(32) H LYS 76 + HA LEU 279 OK 19 43 - 45 - ~1656=9, ~2578=8, ~589=7, ~1657=7...(10) H LYS 76 + HA LEU 79 OK 18 43 - 42 - ~1656=8, ~2578=7, ~589=7, ~1657=7...(10) H HIS 69 - HA LEU 279 lone 4 52 - 7 - H HIS 69 - HA LEU 79 lone 4 52 - 7 - Peak 2169 from c13no.peaks (7.85, 3.87, 57.73 ppm; 4.00 A): 4 out of 10 assignments used, quality = 0.93: * H LEU 79 + HA LEU 79 OK 68 68 - 100 - 3.0=100 H LEU 79 + HA LEU 279 OK 54 68 - 80 - 583=13, 577/3.6=12, 585/3.7=10, 4.7/258=9...(25) H SER 83 + HA LEU 79 OK 31 83 - 37 - 5.4/2174=6, 4.6/1678=5, 4.6/1497=5, 4.6/1679=5...(12) H SER 83 + HA LEU 279 OK 30 83 - 36 - 5.4/2174=6, 4.6/1678=5, 4.6/1679=5, 4.6/1497=5...(11) H LEU 82 - HA LEU 279 OK 21 50 - 43 - 1497=7, 5.0/2174=7, 3.9/1678=6, 4.3/2175=6...(14) H LEU 82 - HA LEU 79 OK 20 50 - 41 - 1497=7, 5.0/2174=7, 3.9/1678=6, 4.3/2175=6...(12) H ALA 39 - HA LEU 279 poor 10 79 - 12 - ~578=2, 2.9/2401=2, 1661/2.9=1, 1659/2.9=1 H ALA 39 - HA LEU 79 poor 10 79 - 12 - ~578=2, 2.9/2401=2, 1661/3.0=1, 1659/3.0=1 H SER 72 - HA LEU 279 lone 2 52 - 4 - 1288/3.6=2 H SER 72 - HA LEU 79 lone 2 52 - 4 - 1288/3.6=2 Peak 2170 from c13no.peaks (7.60, 4.14, 68.64 ppm; 4.04 A): 4 out of 8 assignments used, quality = 0.76: * H HIS 69 + HB THR 68 OK 51 61 - 83 - 4.6=67, 489/2.1=16, ~51=10, 1228/3.9=10...(12) H HIS 69 + HB THR 268 OK 32 61 - 53 - 489/2.1=10, 486=8, 1228/4.0=8, ~51=7...(17) H HIS 69 + HB THR 64 OK 16 84 - 19 - ~2630=3, 486=3, 487/4.0=2, 490/8.9=2...(9) H HIS 69 + HB THR 264 OK 15 84 - 18 - ~2630=3, 486=3, 490/8.5=2, 487/4.0=2...(8) H LYS 80 - HB THR 68 poor 9 72 - 12 - 851/3.9=2, 2458/6.0=1 H LYS 80 - HB THR 64 lone 9 95 - 9 - 546/3.0=1, 4.6/2305=1 H LYS 80 - HB THR 264 lone 7 95 - 8 - 546/3.0=1, 4.6/2305=1 H LYS 80 - HB THR 268 lone 7 72 - 10 - 851/4.0=2, 2458/6.6=1 Peak 2172 from c13no.peaks (8.13, 4.14, 68.64 ppm; 3.51 A): 4 out of 28 assignments used, quality = 0.79: * H THR 68 + HB THR 68 OK 59 69 - 86 - 3.9=75, 850/2.1=16, ~857=8, 1228/4.6=8...(12) H THR 68 + HB THR 268 OK 32 69 - 47 - 849=10, 850/2.1=9, 1894/3.0=7, 1228/4.7=6...(15) H THR 68 + HB THR 64 OK 12 92 - 13 - 849=3, 853/6.1=2, 855/4.0=2, 4.6/2170=2 H THR 68 + HB THR 264 OK 12 92 - 13 - 849=3, 855/4.0=2, 853/6.5=2, 4.6/2170=2 H ALA 95 - HB THR 268 lone 4 69 - 5 - 1894/3.0=1 H ALA 95 - HB THR 68 lone 4 69 - 5 - 1894/3.0=1 H ALA 95 - HB THR 264 lone 3 92 - 3 - 4.6/129=1 H ALA 95 - HB THR 64 lone 3 92 - 3 - 4.6/129=1 H GLY 48 - HB THR 264 lone 3 84 - 3 - H MET 98 - HB THR 264 lone 3 91 - 3 - 270/2035=2 H GLY 48 - HB THR 64 lone 3 84 - 3 - H MET 98 - HB THR 64 lone 3 91 - 3 - 270/2035=1 H GLY 48 - HB THR 268 lone 3 61 - 4 - 4.6/703=1 H GLY 48 - HB THR 68 lone 3 61 - 4 - 4.6/703=1 H ASP 42 - HB THR 68 lone 2 61 - 3 - H ASP 42 - HB THR 268 lone 2 61 - 3 - H ASP 42 - HB THR 264 lone 1 84 - 2 - H ASP 42 - HB THR 64 lone 1 84 - 2 - H MET 98 - HB THR 68 lone 1 68 - 2 - H MET 98 - HB THR 268 lone 1 68 - 2 - H SER 100 - HB THR 264 lone 1 91 - 1 - H SER 100 - HB THR 64 lone 1 91 - 1 - H TYR 87 - HB THR 268 lone 1 67 - 1 - H TYR 87 - HB THR 68 lone 1 67 - 1 - H TYR 87 - HB THR 64 lone 0 91 - 1 - H TYR 87 - HB THR 264 lone 0 91 - 1 - H SER 100 - HB THR 68 lone 0 67 - 1 - H SER 100 - HB THR 268 lone 0 67 - 1 - Peak 2174 from c13no.peaks (1.75, 3.87, 57.67 ppm; 4.14 A): 2 out of 6 assignments used, quality = 0.58: HG LEU 82 + HA LEU 79 OK 36 91 - 40 - 2.1/2175=11, 3.0/1678=8, 3.0/1679=8, 5.0/2519=7...(10) HG LEU 82 + HA LEU 279 OK 35 91 - 39 - 2.1/2175=11, 3.0/1678=8, 3.0/1679=8, 5.0/2519=7...(10) HG LEU 54 - HA LEU 279 lone 7 91 - 8 - 2.1/2175=2, 516/6.9=1 HG LEU 54 - HA LEU 79 lone 7 91 - 7 - 2.1/2175=2, 516/6.9=1 HD3 LYS 73 - HA LEU 279 lone 1 55 - 2 - HD3 LYS 73 - HA LEU 79 lone 1 55 - 2 - Reference assignment not found: HB3 LEU 82 - HA LEU 79 Peak 2175 from c13no.peaks (0.89, 3.87, 57.68 ppm; 3.92 A): 2 out of 10 assignments used, quality = 0.60: * QD2 LEU 82 + HA LEU 79 OK 37 89 - 42 - 2.1/2174=13, 3.1/1678=7, 4.3/2519=7, 3.1/1679=7...(8) QD2 LEU 82 + HA LEU 279 OK 36 89 - 41 - 2.1/2174=13, 4.3/2519=7, 3.1/1678=7, 3.1/1679=7...(7) QG1 VAL 102 - HA LEU 279 poor 9 88 - 10 - 2495/3.0=2, ~2497=1 QG1 VAL 102 - HA LEU 79 lone 9 88 - 10 - 2495/3.0=2, ~2497=1, 1734/6.7=1 QD2 LEU 54 - HA LEU 279 lone 7 85 - 8 - 2.1/2174=3 QD2 LEU 54 - HA LEU 79 lone 7 85 - 8 - 2.1/2174=3 HB2 LEU 45 - HA LEU 279 lone 6 73 - 8 - 1009/4.1=1, 3.1/258=1 HB2 LEU 45 - HA LEU 79 lone 6 73 - 8 - 1009/4.0=1, 3.1/258=1 QG2 VAL 102 - HA LEU 279 lone 6 76 - 7 - ~2495=1, ~2497=1 QG2 VAL 102 - HA LEU 79 lone 5 76 - 7 - ~2495=1, ~2497=1 Peak 2176 from c13no.peaks (2.96, 2.85, 58.03 ppm; 3.90 A): 2 out of 20 assignments used, quality = 0.53: * HB3 HIS 69 + HA LEU 66 OK 32 93 - 34 - 4.0/490=11, 3.0/2178=8, 1.8/2177=7, ~1947=2...(8) HB3 HIS 69 + HA LEU 266 OK 31 93 - 34 - 4.0/490=11, 3.0/2178=8, 1.8/2177=7, ~1947=2...(7) HB2 HIS 75 - HA LEU 266 lone 9 96 - 10 - 2027/3.0=2, 2619/5.4=1 HB2 HIS 75 - HA LEU 66 lone 9 96 - 10 - 2027/3.0=2, 2619/5.4=1 HE3 LYS 67 - HA LEU 266 poor 9 86 - 11 - 6.9/1654=3, 1229/5.4=1, 6.5/1645=1, 4.9/944=1 HG SER 63 - HA LEU 66 lone 9 96 - 9 - 4.0/1645=2, 2.8/1645=1, 2481/3.7=1 HB2 TYR 59 - HA LEU 66 lone 9 93 - 9 - 2481/3.7=2, 1.8/2177=2, 6.9/2177=2 HB2 TYR 59 - HA LEU 266 lone 8 93 - 9 - 1.8/2177=2, 2481/4.3=2, 6.9/2177=2 HG SER 63 - HA LEU 266 lone 8 96 - 9 - 4.0/1645=2, 2.8/1645=1 HE3 LYS 67 - HA LEU 66 lone 5 86 - 6 - 1229/5.4=2, 4.9/944=1 HD2 ARG 52 - HA LEU 66 lone 3 96 - 3 - 2481/3.7=2 HD2 ARG 58 - HA LEU 66 lone 3 84 - 4 - 6.0/1652=1 HD2 ARG 58 - HA LEU 266 lone 3 84 - 4 - 6.0/1652=1 HD2 ARG 52 - HA LEU 266 lone 3 96 - 3 - 2481/4.3=2 HD2 ARG 94 - HA LEU 266 lone 2 96 - 2 - HD2 ARG 94 - HA LEU 66 lone 2 96 - 2 - HE3 LYS 80 - HA LEU 66 lone 2 72 - 3 - 7.1/1653=1 HE3 LYS 80 - HA LEU 266 lone 2 72 - 3 - 7.1/1653=1 HE3 LYS 76 - HA LEU 266 lone 2 96 - 2 - HE3 LYS 76 - HA LEU 66 lone 2 96 - 2 - Peak 2177 from c13no.peaks (2.56, 2.85, 58.03 ppm; 4.17 A): 4 out of 12 assignments used, quality = 0.83: * HB2 HIS 69 + HA LEU 66 OK 36 96 - 38 - 4.0/490=12, 3.0/2178=9, 1.8/2176=8, 1947/3.0=3...(8) HB2 HIS 69 + HA LEU 266 OK 36 96 - 38 - 4.0/490=13, 3.0/2178=9, 1.8/2176=8, 1947/2.9=3...(8) HB2 PHE 60 + HA LEU 266 OK 35 95 - 37 - 2281/4.0=9, 2704/3.0=6, ~110=5, ~112=5...(9) HB2 PHE 60 + HA LEU 66 OK 35 95 - 36 - 2281/4.0=9, 2704/3.0=6, 1895/3.7=5, ~110=5...(9) HB3 TYR 59 - HA LEU 66 poor 10 91 - 11 - 1.8/2176=2, 1898/4.0=2, 1895/3.7=2, 6.9/1652=1 HB3 TYR 59 - HA LEU 266 poor 10 91 - 11 - 1898/4.0=2, 1.8/2176=2, 1895/4.3=2, 6.9/1652=1 HG3 GLN 81 - HA LEU 66 lone 5 94 - 5 - 2210/3.6=1 HG3 GLN 81 - HA LEU 266 lone 5 94 - 5 - 2210/3.6=1 HB3 ASP 44 - HA LEU 66 lone 3 96 - 3 - HB3 ASP 44 - HA LEU 266 lone 3 96 - 3 - HG2 GLU 91 - HA LEU 66 lone 1 97 - 1 - HG2 GLU 91 - HA LEU 266 lone 1 97 - 1 - Peak 2178 from c13no.peaks (4.27, 2.85, 58.03 ppm; 4.51 A): 2 out of 10 assignments used, quality = 0.48: HA HIS 69 + HA LEU 66 OK 28 67 - 42 - 2.9/490=18, 3.0/2176=8, 3.0/2177=7, 51/7.2=6...(10) HA HIS 69 + HA LEU 266 OK 28 67 - 42 - 2.9/490=18, 3.0/2176=7, 3.0/2177=7, 51/8.1=3...(11) HA GLU 40 - HA LEU 66 lone 5 72 - 7 - ~272=2 HA GLU 40 - HA LEU 266 lone 5 72 - 7 - ~272=3 HA VAL 102 - HA LEU 66 lone 4 87 - 4 - HA VAL 102 - HA LEU 266 lone 4 87 - 4 - HA PRO 43 - HA LEU 66 lone 3 96 - 4 - HA PRO 43 - HA LEU 266 lone 3 96 - 3 - HA LEU 82 - HA LEU 66 lone 3 80 - 4 - 8.5/1653=1 HA LEU 82 - HA LEU 266 lone 3 80 - 4 - Peak 2179 from c13no.peaks (3.82, 4.14, 68.64 ppm; 3.35 A): 5 out of 28 assignments used, quality = 0.87: * HA THR 68 + HB THR 68 OK 67 67 - 100 - 3.0=100 HA THR 68 + HB THR 268 OK 27 67 - 41 - 857/2.1=8, 3.0/849=5, 1890=5, 3.6/486=4...(16) HA SER 63 + HB THR 64 OK 26 88 - 30 - 6.0=17, 3.6/2305=8, 420/4.7=3, 85/7.5=2...(6) HA SER 63 + HB THR 264 OK 15 88 - 17 - 3.6/2305=4, 1978/4.0=3, 420/4.6=2, 1975/6.8=2...(8) HA LYS 67 + HB THR 68 OK 11 42 - 27 - 6.6=13, 3.6/849=8, 19/2.1=2, 6.8/2170=2 HA THR 68 - HB THR 64 lone 8 91 - 9 - 3.0/2172=2, 3.6/2170=2 HA THR 68 - HB THR 264 lone 8 91 - 9 - 3.0/2172=2, 3.6/2170=2 HA PHE 70 - HB THR 268 poor 8 58 - 13 - 1514/4.7=4, 3.0/238=2, 6.4/2170=2, 6.1/2414=1 HA PHE 70 - HB THR 68 poor 8 58 - 13 - 1514/4.6=4, 3.0/238=2, 6.1/2414=2, 19/2.1=1 HA PHE 70 - HB THR 264 lone 7 81 - 9 - 3.0/2305=2, 1515/4.0=1 HA PHE 70 - HB THR 64 lone 7 81 - 9 - 3.0/2305=2, 1515/4.0=1 HA LYS 67 - HB THR 268 poor 6 42 - 15 - 3.6/849=4, 4.8/1890=2, 1983/4.0=2, 19/2.1=2...(7) HA SER 63 - HB THR 68 lone 6 65 - 9 - 1977/7.4=2, 2383/8.3=2, 2708/8.3=2 HA3 GLY 48 - HB THR 264 lone 4 89 - 4 - HA SER 63 - HB THR 268 lone 4 65 - 6 - 1977/7.5=2 HA3 GLY 48 - HB THR 64 lone 4 89 - 4 - HA LYS 67 - HB THR 264 lone 3 61 - 5 - 3.6/2172=2 HA LYS 67 - HB THR 64 lone 3 61 - 5 - 3.6/2172=2 HD2 PRO 43 - HB THR 68 lone 3 42 - 7 - ~1889=4, ~407=3 HA3 GLY 48 - HB THR 268 lone 3 66 - 4 - HA3 GLY 48 - HB THR 68 lone 3 66 - 4 - HD2 PRO 43 - HB THR 268 lone 3 42 - 7 - ~1889=4, ~407=3 HA3 GLY 99 - HB THR 264 lone 1 95 - 1 - HA3 GLY 99 - HB THR 64 lone 1 95 - 1 - HA3 GLY 99 - HB THR 68 lone 0 72 - 1 - HA3 GLY 99 - HB THR 268 lone 0 72 - 1 - HD2 PRO 43 - HB THR 264 lone 0 61 - 1 - HD2 PRO 43 - HB THR 64 lone 0 61 - 1 - Peak 2180 from c13no.peaks (4.31, 4.14, 68.64 ppm; 3.63 A): 0 out of 20 assignments used, low quality = 0.31: HA ALA 39 - HB THR 264 OK 17 92 - 18 - 5.3/2035=6, 418/4.6=4, 248/4.0=3, 2.1/1253=2...(6) HA ALA 39 - HB THR 64 OK 16 92 - 18 - 5.3/2035=6, 418/4.7=3, 248/4.0=3, 2.1/1253=2 HA ALA 96 - HB THR 264 poor 10 94 - 10 - 418/4.6=2, 3.0/129=2, 248/4.0=2, 723/6.8=2 HA ALA 96 - HB THR 64 lone 9 94 - 10 - 418/4.7=2, 248/4.0=2, 3.0/129=2, 723/7.7=1 HA LEU 82 - HB THR 64 lone 6 68 - 9 - 248/4.0=1 HA LEU 82 - HB THR 264 lone 6 68 - 9 - 248/4.0=1 HA GLU 40 - HB THR 264 lone 6 77 - 7 - 418/4.6=2, 248/4.0=1 HA GLU 40 - HB THR 64 lone 5 77 - 7 - 418/4.7=2, 248/4.0=1 HA ALA 96 - HB THR 68 lone 4 71 - 6 - 853/3.9=3, 576/7.4=1 HA ALA 96 - HB THR 268 lone 4 71 - 6 - 853/4.0=3 HA ALA 39 - HB THR 68 lone 4 69 - 5 - 853/3.9=2 HA ALA 39 - HB THR 268 lone 4 69 - 5 - 853/4.0=2 HA LEU 82 - HB THR 68 lone 1 48 - 3 - HA LEU 82 - HB THR 268 lone 1 48 - 3 - HA GLU 40 - HB THR 68 lone 1 55 - 2 - HA GLU 40 - HB THR 268 lone 1 55 - 2 - HA VAL 102 - HB THR 264 lone 1 58 - 2 - HA VAL 102 - HB THR 64 lone 1 58 - 2 - HA VAL 102 - HB THR 268 lone 0 40 - 1 - HA VAL 102 - HB THR 68 lone 0 40 - 1 - Peak 2182 from c13no.peaks (4.76, 4.14, 68.64 ppm; 4.59 A): 0 out of 4 assignments used, low quality = 0.00: HA ASN 38 - HB THR 264 lone 6 65 - 9 - 5.3/2552=4, 5.0/1253=1 HA ASN 38 - HB THR 64 lone 6 65 - 9 - 5.3/2552=4, 5.0/1253=1 HA ASN 38 - HB THR 68 lone 1 46 - 2 - HA ASN 38 - HB THR 268 lone 1 46 - 2 - Peak 2184 from c13no.peaks (7.64, 4.03, 59.78 ppm; 4.19 A): 2 out of 2 assignments used, quality = 0.58: H LYS 76 + HA LYS 273 OK 39 99 - 40 - 1537=10, 1280/6.8=5, 4.7/825=3, 2025/8.2=3...(14) H LYS 76 + HA LYS 73 OK 31 99 - 31 - 1537=9, 1280/6.9=6, 4.7/825=3, 3.7/2577=2...(9) Peak 2187 from c13no.peaks (1.42, 4.03, 59.78 ppm; 3.99 A): 0 out of 14 assignments used, low quality = 0.40: HG2 LYS 77 - HA LYS 273 OK 24 98 - 24 - 844=7, 1.8/2702=5, 7.8/2184=4, 4.9/825=3...(7) HG2 LYS 77 - HA LYS 73 OK 21 98 - 21 - 844=6, 1.8/2702=5, 7.8/2184=3, 3.0/1440=2...(6) HG2 ARG 78 - HA LYS 273 poor 9 90 - 10 - 5.1/775=2, 3.0/2310=2 HG2 ARG 78 - HA LYS 73 lone 9 90 - 9 - 5.1/775=2, 3.0/2310=2 HB2 LEU 79 - HA LYS 273 lone 3 60 - 6 - 4.2/547=1, 6.4/775=1 HB2 LEU 79 - HA LYS 73 lone 3 60 - 5 - 4.2/547=1, 6.4/775=1 QB ALA 39 - HA LYS 73 lone 1 98 - 1 - QB ALA 39 - HA LYS 273 lone 1 98 - 1 - QB ALA 55 - HA LYS 273 lone 1 95 - 1 - QB ALA 55 - HA LYS 73 lone 1 95 - 1 - QB ALA 57 - HA LYS 273 lone 1 77 - 1 - QB ALA 57 - HA LYS 73 lone 1 77 - 1 - HB3 ARG 52 - HA LYS 273 lone 1 84 - 1 - HB3 ARG 52 - HA LYS 73 lone 1 84 - 1 - Peak 2188 from c13no.peaks (0.74, 3.71, 60.22 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.46: QD2 LEU 79 + HA LYS 276 OK 27 62 - 44 - 3.1/1656=14, 3.1/2578=13, 4.7/589=9, 265/7.8=3...(11) * QD2 LEU 79 + HA LYS 76 OK 26 62 - 41 - 3.1/1656=13, 3.1/2578=12, 4.7/589=8, 265/8.0=3...(10) QD2 LEU 66 - HA LYS 276 lone 2 49 - 4 - QD2 LEU 66 - HA LYS 76 lone 2 49 - 3 - Peak 2189 from c13no.peaks (3.09, 3.78, 60.49 ppm; 3.96 A): 2 out of 8 assignments used, quality = 0.48: HB3 PHE 70 + HA LYS 267 OK 29 65 - 44 - 2.4/1979=13, ~575=7, 4.1/1985=6, 4.4/1987=4...(12) * HB3 PHE 70 + HA LYS 67 OK 28 65 - 43 - 2.4/1979=13, ~575=7, 4.1/1985=6, 4.4/1987=4...(11) HB3 PHE 60 - HA LYS 67 lone 9 94 - 10 - 1878/6.3=5, 1699/8.8=1 HB3 PHE 60 - HA LYS 267 lone 9 94 - 9 - 1878/6.4=5 HB2 TYR 101 - HA LYS 267 lone 1 67 - 2 - ~569=1 HB2 TYR 101 - HA LYS 67 lone 1 67 - 2 - ~569=1 HE3 LYS 73 - HA LYS 267 lone 1 69 - 1 - HE3 LYS 73 - HA LYS 67 lone 1 69 - 1 - Peak 2190 from c13no.peaks (7.54, 4.13, 57.73 ppm; 3.95 A): 4 out of 24 assignments used, quality = 0.79: * H ARG 78 + HA ARG 78 OK 51 51 - 100 - 3.0=100 H ARG 78 + HA ARG 278 OK 28 51 - 56 - 1558/3.6=9, 768=7, 2044/3.9=6, 2193/3.0=6...(23) HE21 GLN 81 + HA GLN 81 OK 27 51 - 52 - 5.9=30, 3.4/586=8, 3.4/2214=7, ~513=5...(7) HE21 GLN 81 + HA GLN 281 OK 20 51 - 40 - 1475/3.8=6, 1477/3.8=6, 3.4/586=5, 4.5/2589=4...(14) H HIS 75 - HA ARG 278 poor 8 36 - 22 - 1558/3.6=2, ~2416=2, 826/6.3=2, 2311/5.4=2...(12) H HIS 75 - HA ARG 78 poor 8 36 - 21 - 826/5.7=2, 1558/3.6=2, ~2416=2, 2193/3.0=2...(12) H ARG 78 - HA GLN 81 poor 6 47 - 12 - 768/5.3=1 H ARG 78 - HA GLN 281 poor 5 47 - 11 - H ARG 78 - HA GLU 291 lone 4 62 - 6 - H ARG 78 - HA GLU 91 lone 4 62 - 6 - HE21 GLN 81 - HA ARG 278 lone 4 55 - 6 - HE21 GLN 81 - HA ARG 78 lone 4 55 - 6 - HE21 GLN 81 - HA GLU 291 lone 3 67 - 5 - 4.5/2589=2 HE21 GLN 81 - HA GLU 91 lone 3 67 - 5 - 4.5/2589=2 QE PHE 70 - HA ARG 278 lone 3 38 - 7 - 2694/6.6=2, 135/6.3=1 QE PHE 70 - HA ARG 78 lone 3 38 - 7 - 2694/6.4=2, 135/5.7=1 QE PHE 70 - HA GLN 281 lone 1 36 - 2 - QE PHE 70 - HA GLN 81 lone 1 36 - 2 - H HIS 75 - HA GLU 291 lone 1 45 - 2 - H HIS 75 - HA GLU 91 lone 1 45 - 2 - H HIS 75 - HA GLN 81 lone 1 33 - 2 - H HIS 75 - HA GLN 281 lone 0 33 - 1 - QE PHE 70 - HA GLU 91 lone 0 48 - 1 - QE PHE 70 - HA GLU 291 lone 0 48 - 1 - Peak 2192 from c13no.peaks (8.21, 2.02, 29.57 ppm; 3.54 A): 4 out of 12 assignments used, quality = 0.87: H GLU 85 + HB2 GLU 85 OK 73 91 - 80 - 4.0=71, 900/1.8=12, 903/3.0=7, 899/6.4=4...(7) H GLU 85 + HB2 GLU 285 OK 35 91 - 39 - 900/1.8=6, 3.0/2332=6, 903/3.0=5, 904=5...(14) H GLU 91 + HB2 GLU 85 OK 14 80 - 18 - 939=5, 941/3.0=3, 3.0/1457=3, 4.6/202=3...(6) H GLU 91 + HB2 GLU 285 OK 14 80 - 18 - 939=5, 941/3.0=3, 3.0/1457=3, 4.6/202=3...(6) H ALA 92 - HB2 GLU 285 lone 8 84 - 9 - 51=3, 3.6/1457=2, 4.6/939=2 H ALA 92 - HB2 GLU 85 lone 8 84 - 9 - 51=3, 3.6/1457=2, 4.6/939=2 H GLU 40 - HB2 GLU 85 lone 6 99 - 6 - ~276=1 H GLU 40 - HB2 GLU 285 lone 6 99 - 6 - H GLU 93 - HB2 GLU 285 lone 5 90 - 6 - 4.6/51=1 H GLU 93 - HB2 GLU 85 lone 5 90 - 6 - 4.6/51=1 H TYR 101 - HB2 GLU 285 lone 2 99 - 2 - H TYR 101 - HB2 GLU 85 lone 2 99 - 2 - Peak 2193 from c13no.peaks (7.54, 1.89, 29.57 ppm; 3.87 A): 2 out of 16 assignments used, quality = 0.97: * H ARG 78 + HB2 ARG 78 OK 95 95 - 99 - 3.9=99, 2044/3.0=8, 1558/4.6=8, 2200/3.0=8...(14) H ARG 78 + HB2 ARG 278 OK 49 95 - 52 - 2044/2.9=7, 1558/4.6=6, 2200/2.9=6, 2199/3.6=6...(21) H ARG 78 - HB3 GLU 85 OK 23 91 - 26 - 2336/1.8=14, ~1457=4, 766=2, 3.0/2426=2...(7) H ARG 78 - HB3 GLU 285 OK 23 91 - 26 - 2336/1.8=13, ~1457=4, 766=2, 3.0/2426=2...(7) H HIS 75 - HB2 ARG 278 OK 16 74 - 22 - 2200/2.9=2, ~2570=2, 2044/2.9=2, 2.9/2572=2...(11) H HIS 75 - HB2 ARG 78 OK 16 74 - 21 - 2200/3.0=2, ~2570=2, 2044/3.0=2, 2.9/2572=2...(11) QE PHE 70 - HB2 ARG 278 lone 5 79 - 7 - 2694/7.3=2, 138/2.9=1 QE PHE 70 - HB2 ARG 78 lone 5 79 - 6 - 2694/7.6=1, 138/3.0=1 HE21 GLN 81 - HB2 ARG 278 lone 5 99 - 5 - HE21 GLN 81 - HB2 ARG 78 lone 5 99 - 4 - H HIS 75 - HB3 GLU 285 lone 4 69 - 6 - 2336/1.8=2, ~2570=1 H HIS 75 - HB3 GLU 85 lone 4 69 - 6 - 2336/1.8=2, ~2570=1 HE21 GLN 81 - HB3 GLU 85 lone 2 95 - 2 - 2336/1.8=1 HE21 GLN 81 - HB3 GLU 285 lone 2 95 - 2 - 2336/1.8=1 QE PHE 70 - HB3 GLU 85 lone 1 74 - 1 - QE PHE 70 - HB3 GLU 285 lone 1 74 - 1 - Peak 2195 from c13no.peaks (3.46, 1.89, 29.57 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 99 99 - 100 - 3.7=100 HD2 ARG 78 + HB2 ARG 278 OK 78 99 - 79 - 1465/2.9=16, 1297/2.9=14, 2521/3.0=14, 1730=9...(22) HD2 ARG 78 - HB3 GLU 285 OK 30 95 - 32 - ~1463=11, 1462/1.8=5, ~1737=4, 1.8/2196=3...(11) HD2 ARG 78 - HB3 GLU 85 OK 30 95 - 32 - ~1463=11, 1462/1.8=4, ~1737=4, 1.8/2196=3...(11) Peak 2196 from c13no.peaks (3.21, 1.89, 29.57 ppm; 4.81 A): 2 out of 16 assignments used, quality = 0.99: * HD3 ARG 78 + HB2 ARG 78 OK 97 97 - 100 - 3.7=100 HD3 ARG 78 + HB2 ARG 278 OK 73 97 - 76 - 1.8/2195=13, ~1465=12, ~2521=10, ~1297=10...(21) HD3 PRO 46 - HB2 ARG 278 OK 29 93 - 31 - ~724=19, 1333/1.8=4, 1298/2.9=3, 776/4.0=2...(6) HD3 PRO 46 - HB2 ARG 78 OK 29 93 - 31 - ~724=19, 1333/1.8=4, 1298/3.0=3, 776/3.9=2...(6) HD3 ARG 78 - HB3 GLU 85 OK 28 93 - 30 - 1463/1.8=14, 1.8/2195=5, ~1462=3, ~1729=3...(9) HD3 ARG 78 - HB3 GLU 285 OK 28 93 - 30 - 1463/1.8=14, 1.8/2195=5, ~1462=4, ~1729=3...(9) HD3 PRO 46 - HB3 GLU 285 lone 4 88 - 5 - 1463/1.8=2 HD3 PRO 46 - HB3 GLU 85 lone 4 88 - 4 - 1463/1.8=2 HD3 ARG 71 - HB2 ARG 78 lone 3 67 - 5 - ~770=3 HD3 ARG 71 - HB2 ARG 278 lone 3 67 - 5 - ~770=3 HD3 ARG 71 - HB3 GLU 285 lone 2 62 - 3 - ~770=2 HD3 ARG 71 - HB3 GLU 85 lone 2 62 - 3 - ~770=2 HD3 ARG 94 - HB2 ARG 278 lone 2 92 - 2 - HD3 ARG 94 - HB2 ARG 78 lone 2 92 - 2 - HD3 ARG 94 - HB3 GLU 85 lone 2 87 - 2 - HD3 ARG 94 - HB3 GLU 285 lone 2 87 - 2 - Peak 2197 from c13no.peaks (2.31, 1.89, 29.57 ppm; 3.76 A): 1 out of 12 assignments used, quality = 0.95: * HG3 GLU 85 + HB3 GLU 85 OK 95 95 - 100 - 3.0=100 HG3 GLU 85 - HB3 GLU 285 OK 31 95 - 33 - 347/3.0=7, 903/4.0=7, 3.9/2331=4, 4.9/900=4...(10) HG3 GLU 85 - HB2 ARG 78 OK 11 99 - 11 - ~1457=3, 571/1.8=3, ~1729=1 HG3 GLU 85 - HB2 ARG 278 OK 11 99 - 11 - ~1457=3, 571/1.8=3, ~1729=1 HG2 GLU 93 - HB3 GLU 285 lone 7 90 - 8 - ~1534=2, 347/3.0=2, ~335=1, 903/4.0=1 HG2 GLU 93 - HB3 GLU 85 lone 7 90 - 7 - ~1534=2, 347/3.0=2, ~335=1, 903/4.0=1 HB2 PRO 37 - HB3 GLU 285 lone 6 96 - 6 - ~571=2 HB2 PRO 37 - HB3 GLU 85 lone 6 96 - 6 - ~571=2 HB2 PRO 37 - HB2 ARG 78 lone 3 99 - 3 - HB2 PRO 37 - HB2 ARG 278 lone 3 99 - 3 - HG2 GLU 93 - HB2 ARG 78 lone 1 94 - 1 - HG2 GLU 93 - HB2 ARG 278 lone 1 94 - 1 - Peak 2198 from c13no.peaks (1.89, 1.89, 29.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 HB3 GLU 85 + HB3 GLU 85 OK 90 90 - 100 Peak 2199 from c13no.peaks (7.54, 3.46, 43.16 ppm; 5.06 A): 4 out of 8 assignments used, quality = 0.84: * H ARG 78 + HD2 ARG 78 OK 58 67 - 86 - 6.3=52, 3.0/2521=17, 2193/3.7=14, 2044/3.0=14...(19) H ARG 78 + HD2 ARG 278 OK 51 67 - 76 - 3.0/2521=16, 5.1/1465=12, 2044/3.0=11, 2200/3.0=11...(20) H HIS 75 + HD2 ARG 78 OK 12 48 - 25 - ~2570=3, 2200/3.0=3, 2044/3.0=3, 2193/3.7=2...(12) H HIS 75 + HD2 ARG 278 OK 12 48 - 24 - ~2570=4, 2200/3.0=4, 2044/3.0=3, 2193/3.6=2...(11) HE21 GLN 81 - HD2 ARG 278 lone 5 72 - 7 - 5.9/2521=1, 2200/3.0=1 HE21 GLN 81 - HD2 ARG 78 lone 5 72 - 7 - 5.9/2521=1 QE PHE 70 - HD2 ARG 78 lone 4 52 - 7 - 138/3.0=2 QE PHE 70 - HD2 ARG 278 lone 4 52 - 7 - 138/3.0=2, 2044/3.0=1 Peak 2200 from c13no.peaks (7.54, 1.44, 27.02 ppm; 4.85 A): 2 out of 8 assignments used, quality = 0.97: * H ARG 78 + HG2 ARG 78 OK 90 94 - 96 - 5.1=85, 2044/1.8=15, 2193/3.0=15, 2199/3.0=12...(21) H ARG 78 + HG2 ARG 278 OK 74 94 - 79 - 2044/1.8=12, 2199/3.0=11, 6.3/1465=8, 2193/2.9=8...(32) H HIS 75 - HG2 ARG 278 OK 24 72 - 34 - ~2570=4, 530=4, 2044/1.8=3, 2193/2.9=3...(17) H HIS 75 - HG2 ARG 78 OK 23 72 - 32 - ~2570=4, 530=4, 2044/1.8=3, 2193/3.0=3...(14) QE PHE 70 - HG2 ARG 278 poor 9 77 - 12 - 2694/7.4=3, 138=2, 2044/1.8=1, 135/7.9=1 QE PHE 70 - HG2 ARG 78 poor 9 77 - 11 - 138=2, 2694/8.5=2, 2044/1.8=1, 135/7.6=1 HE21 GLN 81 - HG2 ARG 278 lone 7 98 - 7 - 2044/1.8=1, 2199/3.0=1 HE21 GLN 81 - HG2 ARG 78 lone 6 98 - 6 - 2199/3.0=1, 2044/1.8=1 Peak 2201 from c13no.peaks (7.85, 0.63, 23.10 ppm; 4.25 A): 2 out of 10 assignments used, quality = 0.96: * H LEU 79 + QD1 LEU 79 OK 81 88 - 92 - 4.7=76, 3.0/258=17, 587/2.1=15, 585/2.1=14...(17) H LEU 79 + QD1 LEU 279 OK 77 88 - 88 - 586=19, 3.0/258=16, 585/2.1=15, 587/2.1=14...(27) H LEU 82 - QD1 LEU 79 OK 22 67 - 33 - 8.8=11, 1497/4.0=5, 7.0/2203=4, 534/3.1=3...(11) H SER 83 - QD1 LEU 79 OK 20 100 - 20 - 671/3.1=4, 2169/4.0=3, 1661/3.1=2, 1919/2.1=2...(8) H SER 83 - QD1 LEU 279 OK 19 100 - 19 - 671/3.1=4, 2169/4.1=3, 1661/3.1=2, 1919/2.1=2...(7) H LEU 82 - QD1 LEU 279 OK 16 67 - 24 - 1497/4.1=5, 7.0/2203=3, 534/3.1=3, 8.8/940=3...(9) H ALA 39 - QD1 LEU 279 lone 9 97 - 9 - 1661/3.1=1, 1659/3.1=1, 1919/2.1=1, 2169/4.1=1 H ALA 39 - QD1 LEU 79 lone 9 97 - 9 - 1661/3.1=1, 1919/2.1=1, 1659/3.1=1, 2169/4.0=1 H SER 72 - QD1 LEU 279 lone 3 70 - 4 - 1288/4.8=1 H SER 72 - QD1 LEU 79 lone 3 70 - 4 - 1288/5.1=1 Peak 2202 from c13no.peaks (8.30, 0.63, 23.10 ppm; 4.85 A): 5 out of 6 assignments used, quality = 0.86: HE1 HIS 75 + QD1 LEU 279 OK 48 97 - 49 - 45/2.1=22, 46=20, 4.2/2624=9, 45/940=3...(7) * HE1 HIS 75 + QD1 LEU 79 OK 45 97 - 46 - 45/2.1=21, 46=19, 4.2/2624=9, 42/7.2=2...(6) H LYS 77 + QD1 LEU 79 OK 26 100 - 26 - 7.2/586=7, 826/7.2=5, 4.7/2203=3, 832/3.1=3...(8) H LYS 77 + QD1 LEU 279 OK 25 100 - 25 - 7.2/586=6, 826/7.3=3, 832/3.1=3, 4.7/2203=3...(9) H ASP 44 + QD1 LEU 279 OK 10 99 - 10 - 4.5/1579=1, 7.5/504=1 H ASP 44 - QD1 LEU 79 lone 10 99 - 10 - 4.5/1579=1, 7.5/504=1 Peak 2203 from c13no.peaks (7.61, 0.63, 23.10 ppm; 4.74 A): 2 out of 6 assignments used, quality = 0.99: * H LYS 80 + QD1 LEU 79 OK 92 97 - 95 - 5.1=79, 3.6/258=18, 550/2.1=14, 548/2.1=13...(23) H LYS 80 + QD1 LEU 279 OK 82 97 - 85 - 3.6/258=17, 550/2.1=14, 4.2/1106=13, 4.2/530=13...(24) H LYS 76 - QD1 LEU 279 OK 32 59 - 54 - ~2188=12, ~1656=10, ~2578=9, ~1657=8...(12) H LYS 76 - QD1 LEU 79 OK 31 59 - 52 - ~2188=11, ~1656=9, ~2578=8, ~1657=7...(12) H HIS 69 - QD1 LEU 79 lone 5 70 - 7 - H HIS 69 - QD1 LEU 279 lone 5 70 - 7 - Peak 2204 from c13no.peaks (7.61, 4.13, 58.69 ppm; 3.70 A): 2 out of 6 assignments used, quality = 0.89: * H LYS 80 + HA LYS 80 OK 80 80 - 100 - 3.0=100 H LYS 80 + HA LYS 280 OK 46 80 - 58 - 510/3.6=9, 541=6, 4.6/2580=5, 2168/5.4=4...(26) H LYS 76 - HA LYS 80 poor 5 45 - 12 - 2203/5.9=1, 1658/5.8=1, 2168/5.4=1, 1660/5.8=1 H LYS 76 - HA LYS 280 poor 5 45 - 12 - 2168/5.4=1, 1658/6.2=1, 2203/6.3=1, 1660/6.2=1 H HIS 69 - HA LYS 80 lone 5 53 - 9 - 510/3.6=1, ~2458=1 H HIS 69 - HA LYS 280 lone 5 53 - 9 - 510/3.6=1, ~2458=1 Peak 2205 from c13no.peaks (7.61, 1.91, 32.39 ppm; 3.44 A): 3 out of 30 assignments used, quality = 0.96: * H LYS 80 + HB3 LYS 80 OK 73 93 - 78 - 4.0=63, 510/4.2=8, 540/1.8=6, 543/3.8=6...(12) H LYS 80 + HB2 LYS 80 OK 73 93 - 78 - 4.0=63, 510/4.2=8, 540/1.8=6, 543/3.8=6...(12) H LYS 80 + HB3 LYS 280 OK 45 93 - 48 - 2204/3.0=8, 510/4.5=6, 540=5, 543/3.6=4...(20) H LYS 80 - HB2 LYS 280 OK 45 93 - 48 - 2204/3.0=8, 510/4.5=6, 540=5, 543/3.6=4...(20) H LYS 76 - HB3 LYS 76 OK 43 50 - 85 - 3.7=78, 612/3.0=6, ~827=5, 827/4.5=5...(11) H LYS 76 - HB3 LYS 276 OK 24 50 - 49 - 3.0/2575=5, 612/2.9=5, 610/3.0=5, 827/4.6=5...(18) H LYS 80 - HB3 LYS 276 OK 11 87 - 13 - 547/6.1=3, 543/2.9=2, 549/2.9=2, 540=1 H LYS 80 - HB3 LYS 76 OK 11 87 - 13 - 547/6.0=2, 543/3.0=2, 549/3.0=2, 540=1 H HIS 69 - HB3 LYS 67 poor 9 34 - 26 - 7.7=9, 851/4.6=4, 489/5.7=3, 1653/6.6=2...(11) H HIS 69 - HB3 LYS 267 poor 7 34 - 20 - 851/4.3=4, 1653/6.6=2, 1910/7.1=2, 488/3.0=2...(10) H LYS 76 - HB3 LYS 73 poor 6 50 - 12 - 2184/3.0=3, 7.8/2308=1, 1280/7.7=1, 3.0/2575=1 H LYS 76 - HB3 LYS 273 poor 6 50 - 11 - 2184/3.0=3, 3.0/2575=1, 1280/7.6=1 H LYS 76 - HB2 LYS 280 lone 6 55 - 10 - 3.0/2575=1 H LYS 76 - HB3 LYS 280 lone 6 55 - 10 - 3.0/2575=1 H LYS 76 - HB3 LYS 80 lone 5 55 - 9 - 3.0/2575=1 H LYS 76 - HB2 LYS 80 lone 5 55 - 9 - 3.0/2575=1 H LYS 80 - HB3 LYS 273 lone 4 87 - 5 - 547/3.0=2 H LYS 80 - HB3 LYS 67 lone 4 53 - 8 - H LYS 80 - HB3 LYS 73 lone 4 87 - 5 - 547/3.0=2 H LYS 80 - HB3 LYS 267 lone 4 53 - 7 - H HIS 69 - HB3 LYS 80 lone 3 66 - 5 - H HIS 69 - HB2 LYS 80 lone 3 66 - 5 - H HIS 69 - HB3 LYS 280 lone 3 66 - 5 - H HIS 69 - HB2 LYS 280 lone 3 66 - 5 - H HIS 69 - HB3 LYS 76 lone 1 59 - 1 - H HIS 69 - HB3 LYS 276 lone 1 59 - 1 - H LYS 76 - HB3 LYS 267 lone 1 28 - 2 - H LYS 76 - HB3 LYS 67 lone 1 28 - 2 - H HIS 69 - HB3 LYS 73 lone 0 60 - 1 - H HIS 69 - HB3 LYS 273 lone 0 60 - 1 - Peak 2206 from c13no.peaks (7.61, 1.49, 25.08 ppm; 4.18 A): 4 out of 12 assignments used, quality = 0.91: * H LYS 80 + HG3 LYS 80 OK 58 66 - 89 - 4.6=74, 543/3.0=11, 510/4.8=10, 2338/3.0=9...(15) H LYS 80 + HG2 LYS 80 OK 50 57 - 89 - 4.6=74, 543/3.0=11, 510/4.8=10, 2338/3.0=9...(15) H LYS 80 + HG3 LYS 280 OK 38 66 - 58 - 2204/3.9=9, 543/3.0=7, 510/5.4=6, 2338/3.0=6...(24) H LYS 80 + HG2 LYS 280 OK 33 57 - 57 - 2204/3.9=9, 543/3.0=7, 510/5.4=6, 2338/3.0=6...(24) H LYS 76 - HG3 LYS 280 poor 5 35 - 13 - 2203/7.6=1, 2168/7.0=1 H LYS 76 - HG3 LYS 80 poor 4 35 - 12 - 2203/7.5=1, 2204/3.9=1 H HIS 69 - HG3 LYS 80 lone 4 43 - 9 - ~868=1, 510/4.8=1, 2.9/868=1 H LYS 76 - HG2 LYS 280 poor 4 30 - 13 - 2203/7.6=1, 2168/7.0=1 H HIS 69 - HG3 LYS 280 lone 4 43 - 8 - ~868=1 H LYS 76 - HG2 LYS 80 poor 4 30 - 12 - 2203/7.5=1, 2204/3.9=1 H HIS 69 - HG2 LYS 80 lone 3 36 - 9 - ~868=1, 2.9/868=1, 510/4.8=1 H HIS 69 - HG2 LYS 280 lone 3 36 - 8 - ~868=1, 2.9/868=1 Peak 2208 from c13no.peaks (6.87, 2.56, 34.10 ppm; 4.39 A): 2 out of 6 assignments used, quality = 0.96: * HE22 GLN 81 + HG3 GLN 81 OK 91 91 - 100 - 3.4=100 HE22 GLN 81 + HG3 GLN 281 OK 53 91 - 59 - 1.7/2209=12, 3.4/588=9, 4.5/589=8, ~1477=8...(13) HE22 GLN 89 - HG3 GLN 281 lone 4 62 - 6 - 3.5/597=1, 3.5/597=1, ~1553=1 HE22 GLN 89 - HG3 GLN 81 lone 3 62 - 5 - 3.5/588=1, 3.5/588=1 HE ARG 94 - HG3 GLN 281 lone 2 91 - 2 - HE ARG 94 - HG3 GLN 81 lone 2 91 - 2 - Peak 2209 from c13no.peaks (7.56, 2.56, 34.10 ppm; 4.19 A): 2 out of 8 assignments used, quality = 0.87: * HE21 GLN 81 + HG3 GLN 81 OK 76 76 - 100 - 3.4=100 HE21 GLN 81 + HG3 GLN 281 OK 45 76 - 59 - 1.7/2208=12, 2212/1.8=9, 1475=9, 3.4/588=9...(14) H HIS 69 - HG3 GLN 281 lone 7 69 - 9 - 483=2, 2212/1.8=1 H HIS 69 - HG3 GLN 81 lone 6 69 - 9 - 483=1 QE PHE 70 - HG3 GLN 281 lone 3 97 - 3 - QE PHE 70 - HG3 GLN 81 lone 3 97 - 3 - H ARG 78 - HG3 GLN 281 lone 3 62 - 5 - 2217/3.8=1 H ARG 78 - HG3 GLN 81 lone 3 62 - 5 - 2217/3.9=1 Peak 2210 from c13no.peaks (7.97, 2.56, 34.10 ppm; 3.99 A): 4 out of 6 assignments used, quality = 0.82: * H GLN 81 + HG3 GLN 81 OK 57 76 - 75 - 5.0=51, 508/3.0=15, 513/1.8=13, 2.9/586=11...(12) H GLN 81 + HG3 GLN 281 OK 41 76 - 54 - 512=12, 513/1.8=9, 3.9/589=8, 508/3.0=7...(16) H ALA 57 + HG3 GLN 281 OK 15 97 - 16 - 471/3.8=5, 2216/3.0=4, 2213/1.8=3, 479/7.2=1 H ALA 57 + HG3 GLN 81 OK 14 97 - 15 - 471/3.9=5, 2216/3.0=3, 2213/1.8=3 H LYS 67 - HG3 GLN 81 lone 7 81 - 9 - 2213/1.8=1, 2427/3.9=1, 2216/3.0=1 H LYS 67 - HG3 GLN 281 lone 7 81 - 9 - 2213/1.8=1, 2427/3.8=1, 2216/3.0=1 Peak 2211 from c13no.peaks (6.87, 2.40, 34.10 ppm; 4.02 A): 4 out of 18 assignments used, quality = 0.99: * HE22 GLN 81 + HG2 GLN 81 OK 91 91 - 100 - 3.4=100 HE22 GLN 89 + HG2 GLN 89 OK 63 63 - 100 - 3.5=100 HE22 GLN 89 + HG3 GLN 89 OK 63 63 - 100 - 3.5=100 HE22 GLN 81 + HG2 GLN 281 OK 46 91 - 51 - 2208/1.8=11, 1.7/1477=9, 3.4/588=8, ~2209=8...(12) HE22 GLN 89 - HG2 GLN 289 OK 12 63 - 18 - 1.7/2566=3, 1552/3.5=2, ~2566=2, ~1553=2...(11) HE22 GLN 89 - HG3 GLN 289 OK 12 63 - 18 - 1.7/2566=3, 1552/3.5=2, ~2566=2, ~1553=2...(11) HE22 GLN 81 - HG3 GLN 289 lone 9 93 - 9 - 1.7/2212=2, ~2212=1, ~1477=1 HE22 GLN 81 - HG2 GLN 289 lone 9 93 - 9 - 1.7/2212=2, ~2212=1, ~1477=1 HE22 GLN 81 - HG3 GLN 89 lone 7 93 - 7 - 1.7/1477=2, ~1477=1 HE22 GLN 81 - HG2 GLN 89 lone 7 93 - 7 - 1.7/1477=2, ~1477=1 HE22 GLN 89 - HG2 GLN 281 lone 3 62 - 5 - 1.7/1553=1 HE22 GLN 89 - HG2 GLN 81 lone 3 62 - 4 - HE ARG 94 - HG2 GLN 281 lone 1 91 - 2 - HE ARG 94 - HG2 GLN 81 lone 1 91 - 2 - HE ARG 94 - HG2 GLN 89 lone 1 93 - 1 - HE ARG 94 - HG3 GLN 89 lone 1 93 - 1 - HE ARG 94 - HG3 GLN 289 lone 1 93 - 1 - HE ARG 94 - HG2 GLN 289 lone 1 93 - 1 - Peak 2212 from c13no.peaks (7.56, 2.40, 34.10 ppm; 4.17 A): 2 out of 24 assignments used, quality = 0.86: * HE21 GLN 81 + HG2 GLN 81 OK 77 77 - 100 - 3.4=100 HE21 GLN 81 + HG2 GLN 281 OK 42 77 - 55 - 2209/1.8=11, ~2208=9, 1477=8, 3.4/588=8...(13) HE21 GLN 81 - HG3 GLN 289 lone 8 78 - 10 - 1477=1, 1477/1.8=1, 1.7/2211=1, 3.4/597=1 HE21 GLN 81 - HG2 GLN 289 lone 8 78 - 10 - 1477=1, 1477/1.8=1, 1.7/2211=1, 3.4/597=1 HE21 GLN 81 - HG2 GLN 89 lone 6 78 - 8 - 1477=1, 1477/1.8=1 HE21 GLN 81 - HG3 GLN 89 lone 6 78 - 8 - 1477=1, 1477/1.8=1 H HIS 69 - HG2 GLN 281 lone 5 69 - 6 - 2209/1.8=2 H HIS 69 - HG2 GLN 81 lone 4 69 - 6 - 2209/1.8=2 H ARG 78 - HG2 GLN 81 lone 3 62 - 5 - 2217/3.9=1 H ARG 78 - HG2 GLN 281 lone 3 62 - 5 - 2217/3.8=1 QE PHE 70 - HG2 GLN 281 lone 3 97 - 3 - QE PHE 70 - HG2 GLN 81 lone 3 97 - 3 - H HIS 69 - HG3 GLN 289 lone 1 71 - 1 - H HIS 69 - HG2 GLN 289 lone 1 71 - 1 - H HIS 69 - HG2 GLN 89 lone 1 71 - 1 - H HIS 69 - HG3 GLN 89 lone 1 71 - 1 - QE PHE 70 - HG2 GLN 289 lone 1 98 - 1 - QE PHE 70 - HG3 GLN 289 lone 1 98 - 1 - QE PHE 70 - HG2 GLN 89 lone 1 98 - 1 - QE PHE 70 - HG3 GLN 89 lone 1 98 - 1 - H ARG 78 - HG3 GLN 89 lone 1 63 - 1 - H ARG 78 - HG2 GLN 89 lone 1 63 - 1 - H ARG 78 - HG2 GLN 289 lone 1 63 - 1 - H ARG 78 - HG3 GLN 289 lone 1 63 - 1 - Peak 2213 from c13no.peaks (7.97, 2.40, 34.10 ppm; 4.08 A): 4 out of 18 assignments used, quality = 0.82: * H GLN 81 + HG2 GLN 81 OK 59 77 - 77 - 5.0=54, 508/3.0=16, 2210/1.8=16, 2.9/2214=9...(12) H GLN 81 + HG2 GLN 281 OK 39 77 - 51 - 2210/1.8=11, 513=11, 508/3.0=7, 2.9/2214=5...(16) H ALA 57 + HG2 GLN 281 OK 16 97 - 17 - 471/3.8=6, 2210/1.8=4, 2216/3.0=4, 479/7.2=1 H ALA 57 + HG2 GLN 81 OK 15 97 - 15 - 471/3.9=5, 2210/1.8=4, 2216/3.0=3 H LYS 67 - HG2 GLN 281 lone 6 81 - 8 - 2210/1.8=2, 2427/3.8=1, 2216/3.0=1 H LYS 67 - HG2 GLN 81 lone 6 81 - 8 - 2210/1.8=2, 2427/3.9=1, 2216/3.0=1 H GLN 81 - HG2 GLN 289 lone 6 78 - 8 - 2422/4.0=3, 513=1, 513/1.8=1 H GLN 81 - HG3 GLN 289 lone 6 78 - 8 - 2422/4.0=3, 513=1, 513/1.8=1 H GLN 81 - HG3 GLN 89 lone 6 78 - 8 - 2422/4.0=3, 513=1, 513/1.8=1 H GLN 81 - HG2 GLN 89 lone 6 78 - 8 - 2422/4.0=3, 513=1, 513/1.8=1 H ALA 57 - HG3 GLN 89 lone 2 98 - 2 - 2422/4.0=1 H ALA 57 - HG2 GLN 89 lone 2 98 - 2 - 2422/4.0=1 H ALA 57 - HG3 GLN 289 lone 2 98 - 2 - 2422/4.0=1 H ALA 57 - HG2 GLN 289 lone 2 98 - 2 - 2422/4.0=1 H LYS 67 - HG3 GLN 89 lone 2 83 - 2 - 2422/4.0=1 H LYS 67 - HG2 GLN 89 lone 2 83 - 2 - 2422/4.0=1 H LYS 67 - HG3 GLN 289 lone 2 83 - 2 - 2422/4.0=1 H LYS 67 - HG2 GLN 289 lone 2 83 - 2 - 2422/4.0=1 Peak 2214 from c13no.peaks (4.15, 2.40, 34.10 ppm; 3.69 A): 2 out of 60 assignments used, quality = 0.95: * HA GLN 81 + HG2 GLN 81 OK 91 97 - 93 - 3.9=88, 586/1.8=12, 2.9/513=11, ~512=8...(8) HA GLN 81 + HG2 GLN 281 OK 48 97 - 50 - 2.9/513=8, 586/1.8=7, 2590/3.0=6, 3.9/588=6...(15) HA LYS 80 - HG2 GLN 81 OK 21 72 - 29 - 7.3=13, 3.6/513=10, 586/1.8=3, 1472/3.0=2 HA GLU 93 - HG2 GLN 281 OK 18 85 - 21 - 3.0/298=9, ~299=6, 2590/3.0=3, 586/1.8=2 HA GLU 93 - HG2 GLN 81 OK 18 85 - 21 - 3.0/298=9, ~299=6, 2590/3.0=3, 586/1.8=2 HA LYS 80 - HG2 GLN 281 OK 13 72 - 19 - 3.6/513=7, 2580/4.9=4, 586/1.8=2, 1472/3.0=2...(7) HA GLU 91 - HG2 GLN 281 lone 8 94 - 9 - 2589/3.0=3, 6.8/298=3 HA GLU 91 - HG2 GLN 81 lone 8 94 - 9 - 2589/3.0=3, 6.8/298=3 HA GLU 91 - HG3 GLN 89 lone 7 96 - 7 - 6.5/1536=3, 8.7/263=1, 8.9/65=1 HA GLU 91 - HG2 GLN 89 lone 7 96 - 7 - 6.5/1536=3, 8.7/263=1, 8.9/65=1 HA GLU 93 - HG2 GLN 89 lone 6 86 - 7 - 3.0/298=3, ~298=2 HA GLU 93 - HG3 GLN 89 lone 6 86 - 7 - 3.0/298=3, ~298=2 HA GLN 81 - HG2 GLN 289 lone 5 98 - 5 - HA GLN 81 - HG3 GLN 289 lone 5 98 - 5 - HA GLN 81 - HG2 GLN 89 lone 4 98 - 4 - HA GLN 81 - HG3 GLN 89 lone 4 98 - 4 - HA GLU 93 - HG2 GLN 289 lone 4 86 - 5 - 3.0/298=2, ~298=1 HA GLU 93 - HG3 GLN 289 lone 4 86 - 5 - 3.0/298=2, ~298=1 HB THR 64 - HG2 GLN 81 lone 3 81 - 4 - HB THR 64 - HG2 GLN 281 lone 3 81 - 4 - HA ARG 78 - HG2 GLN 81 lone 3 62 - 4 - HA GLU 91 - HG3 GLN 289 lone 3 96 - 3 - HA GLU 91 - HG2 GLN 289 lone 3 96 - 3 - HA ARG 78 - HG2 GLN 281 lone 3 62 - 4 - HA ALA 55 - HG2 GLN 281 lone 3 88 - 3 - HB THR 68 - HG2 GLN 81 lone 2 81 - 3 - HB THR 68 - HG2 GLN 281 lone 2 81 - 3 - HA ALA 55 - HG2 GLN 81 lone 2 88 - 3 - HA LEU 54 - HG2 GLN 281 lone 2 83 - 3 - HA LEU 54 - HG2 GLN 81 lone 2 83 - 3 - HA LEU 50 - HG2 GLN 281 lone 2 98 - 2 - HA LEU 50 - HG2 GLN 81 lone 2 98 - 2 - HA LYS 80 - HG2 GLN 289 lone 1 74 - 2 - HA LYS 80 - HG3 GLN 289 lone 1 74 - 2 - HA LYS 80 - HG3 GLN 89 lone 1 74 - 1 - HA LYS 80 - HG2 GLN 89 lone 1 74 - 1 - HB THR 68 - HG3 GLN 89 lone 1 83 - 1 - HB THR 68 - HG2 GLN 89 lone 1 83 - 1 - HB THR 68 - HG3 GLN 289 lone 1 83 - 1 - HB THR 68 - HG2 GLN 289 lone 1 83 - 1 - HA ARG 78 - HG2 GLN 289 lone 1 63 - 1 - HA ARG 78 - HG3 GLN 289 lone 1 63 - 1 - HA ARG 78 - HG3 GLN 89 lone 1 63 - 1 - HA ARG 78 - HG2 GLN 89 lone 1 63 - 1 - HA LEU 50 - HG3 GLN 89 lone 1 99 - 1 - HA LEU 50 - HG2 GLN 89 lone 1 99 - 1 - HA LEU 50 - HG3 GLN 289 lone 1 99 - 1 - HA LEU 50 - HG2 GLN 289 lone 1 99 - 1 - HA ALA 55 - HG3 GLN 89 lone 1 90 - 1 - HA ALA 55 - HG2 GLN 89 lone 1 90 - 1 - HA ALA 55 - HG3 GLN 289 lone 1 90 - 1 - HA ALA 55 - HG2 GLN 289 lone 1 90 - 1 - HA LEU 54 - HG2 GLN 289 lone 0 85 - 0 - HA LEU 54 - HG3 GLN 289 lone 0 85 - 0 - HA LEU 54 - HG2 GLN 89 lone 0 85 - 0 - HA LEU 54 - HG3 GLN 89 lone 0 85 - 0 - HB THR 64 - HG2 GLN 289 lone 0 83 - 0 - HB THR 64 - HG3 GLN 289 lone 0 83 - 0 - HB THR 64 - HG2 GLN 89 lone 0 83 - 0 - HB THR 64 - HG3 GLN 89 lone 0 83 - 0 - Peak 2215 from c13no.peaks (2.40, 2.40, 34.10 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 * HG2 GLN 81 + HG2 GLN 81 OK 98 98 - 100 Peak 2216 from c13no.peaks (7.96, 2.25, 29.01 ppm; 3.97 A): 4 out of 6 assignments used, quality = 0.79: * H GLN 81 + HB3 GLN 81 OK 60 60 - 100 - 3.9=100 H GLN 81 + HB3 GLN 281 OK 28 60 - 47 - 508=9, 2210/3.0=8, 513/3.0=7, 2.9/2590=7...(14) H ALA 57 + HB3 GLN 281 OK 15 78 - 19 - 471/3.0=7, 2210/3.0=3, 2213/3.0=3, 479/6.3=1...(7) H ALA 57 + HB3 GLN 81 OK 14 78 - 18 - 471/3.0=6, 2210/3.0=3, 2213/3.0=2, ~2654=1...(6) H LYS 67 - HB3 GLN 81 lone 5 56 - 8 - 2427/3.0=2, 2210/3.0=2, 2213/3.0=1 H LYS 67 - HB3 GLN 281 lone 5 56 - 8 - 2427/3.0=2, 2210/3.0=1, 2213/3.0=1 Peak 2217 from c13no.peaks (7.55, 4.15, 58.05 ppm; 4.03 A): 4 out of 24 assignments used, quality = 0.76: * HE21 GLN 81 + HA GLN 81 OK 50 90 - 55 - 5.9=32, 3.4/586=10, 3.4/2214=8, ~513=6...(7) HE21 GLN 81 + HA GLN 281 OK 38 90 - 42 - 2209/3.8=7, 2212/3.8=5, 3.4/586=5, 4.5/2590=4...(14) QE PHE 70 + HA LEU 254 OK 13 80 - 16 - 133/5.4=8, 136/6.1=4, 2248/6.1=2, 138/4.8=1 QE PHE 70 + HA LEU 54 OK 12 80 - 15 - 133/5.3=8, 136/6.1=4, 2248/6.1=2, 138/5.0=1 HE21 GLN 81 - HA GLU 293 poor 8 69 - 12 - ~298=4, ~2567=2, 3.4/586=2, 4.5/2590=2 HE21 GLN 81 - HA GLU 93 poor 8 69 - 12 - ~298=4, ~2567=2, 3.4/586=2, 4.5/2590=2 H ARG 78 - HA GLN 81 lone 8 79 - 10 - H ARG 78 - HA GLN 281 lone 7 79 - 9 - H ARG 78 - HA LEU 54 lone 5 63 - 8 - 774/3.0=3 H ARG 78 - HA LEU 254 lone 5 63 - 8 - 774/2.9=3 HE21 GLN 81 - HA GLU 291 lone 4 84 - 4 - 4.5/2590=1 HE21 GLN 81 - HA GLU 91 lone 3 84 - 4 - 4.5/2590=1 H ARG 78 - HA GLU 291 lone 3 72 - 5 - H ARG 78 - HA GLU 91 lone 3 72 - 5 - QE PHE 70 - HA GLN 281 lone 3 95 - 3 - QE PHE 70 - HA GLN 81 lone 2 95 - 3 - HE21 GLN 81 - HA LEU 254 lone 1 75 - 2 - HE21 GLN 81 - HA LEU 54 lone 1 75 - 2 - H ARG 78 - HA GLU 93 lone 1 58 - 2 - H ARG 78 - HA GLU 293 lone 1 58 - 2 - QE PHE 70 - HA GLU 91 lone 1 89 - 1 - QE PHE 70 - HA GLU 291 lone 1 89 - 1 - QE PHE 70 - HA GLU 93 lone 1 74 - 1 - QE PHE 70 - HA GLU 293 lone 1 74 - 1 - Peak 2218 from c13no.peaks (7.87, 4.40, 59.33 ppm; 3.71 A): 4 out of 6 assignments used, quality = 0.91: * H SER 83 + HA SER 83 OK 74 74 - 100 - 2.9=100 H LEU 82 + HA SER 83 OK 39 98 - 39 - 6.2=21, 2219/3.0=7, 1684/6.5=4, 535/6.6=4...(7) H LEU 82 + HA SER 283 OK 24 98 - 25 - 2219/3.0=4, 4.6/666=4, 535/6.1=3, 536/5.4=3...(10) H SER 83 + HA SER 283 OK 24 74 - 33 - 666=8, 665/3.0=6, 4.0/197=4, 4.6/2220=4...(11) H ALA 39 - HA SER 283 lone 3 95 - 4 - H ALA 39 - HA SER 83 lone 3 95 - 4 - Peak 2219 from c13no.peaks (7.87, 3.98, 63.76 ppm; 3.57 A): 4 out of 12 assignments used, quality = 0.79: * H SER 83 + HB3 SER 83 OK 54 71 - 75 - 4.0=71, 4.6/2223=10, 669/7.3=2, 671/7.3=2 H LEU 82 + HB3 SER 83 OK 32 96 - 34 - 4.6/665=11, 7.6=10, 2218/3.0=6, 7.6/2223=3...(7) H SER 83 + HB3 SER 283 OK 19 71 - 27 - 665=10, 2.9/197=6, 666/3.0=5, 4.6/2223=4...(8) H LEU 82 + HB3 SER 283 OK 18 96 - 19 - 4.6/665=4, 2218/3.0=4, 535/6.8=2, 536/6.2=2...(8) H ALA 39 - HB3 SER 83 lone 2 93 - 2 - H ALA 39 - HB3 SER 283 lone 2 93 - 2 - H SER 83 - HA ILE 261 lone 2 34 - 4 - 665=1 H SER 83 - HA ILE 61 lone 1 34 - 4 - 665=1 H ALA 39 - HA ILE 261 lone 1 48 - 2 - H LEU 82 - HA ILE 261 lone 1 52 - 1 - H LEU 82 - HA ILE 61 lone 1 52 - 1 - H ALA 39 - HA ILE 61 lone 1 48 - 2 - Peak 2220 from c13no.peaks (7.77, 4.40, 59.33 ppm; 3.59 A): 2 out of 2 assignments used, quality = 0.92: H VAL 84 + HA SER 83 OK 89 89 - 100 - 3.6=100 H VAL 84 + HA SER 283 OK 26 89 - 30 - 557=7, 2223/3.0=7, 4.6/666=3, 4.6/197=3...(9) Peak 2222 from c13no.peaks (7.85, 4.29, 59.35 ppm; 4.02 A): 2 out of 12 assignments used, quality = 0.73: * H VAL 102 + HA VAL 102 OK 62 62 - 100 - 2.9=100 H VAL 102 + HA VAL 302 OK 28 62 - 46 - 5=8, 2497/3.0=7, 3.9/113=6, 3.9/607=6...(16) H LEU 79 - HA VAL 302 lone 9 91 - 10 - 2497/3.0=2, 2495/3.2=2, 1292/5.8=1 H LEU 79 - HA VAL 102 lone 9 91 - 10 - 2497/3.0=2, 2495/3.2=2, 1292/6.2=1 H ALA 39 - HA VAL 302 lone 6 91 - 7 - 38/5.8=1 H ALA 39 - HA VAL 102 lone 6 91 - 7 - H SER 83 - HA VAL 302 lone 6 98 - 6 - 668=2 H SER 83 - HA VAL 102 lone 6 98 - 6 - 668=2 H LEU 82 - HA VAL 102 lone 4 54 - 7 - 536=1 H LEU 82 - HA VAL 302 lone 4 54 - 7 - 536=1 H SER 72 - HA VAL 102 lone 1 77 - 1 - H SER 72 - HA VAL 302 lone 1 77 - 1 - Peak 2223 from c13no.peaks (7.76, 3.98, 63.76 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.85: * H VAL 84 + HB3 SER 83 OK 77 94 - 82 - 4.6=74, 4.6/665=16, 555/6.7=7, 901/7.6=5...(7) H VAL 84 + HB3 SER 283 OK 35 94 - 37 - 560=11, 2220/3.0=8, 4.6/665=6, 3.6/197=6...(10) H VAL 84 - HA ILE 261 lone 3 49 - 6 - 560=2, 555/4.1=2 H VAL 84 - HA ILE 61 lone 3 49 - 5 - 560=2, 555/4.2=1 Peak 2224 from c13no.peaks (8.22, 4.26, 62.10 ppm; 3.41 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2225 from c13no.peaks (7.75, 4.26, 62.10 ppm; 3.87 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H VAL 84 - HA VAL 84 Peak 2226 from c13no.peaks (8.42, 4.06, 61.94 ppm; 3.43 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2227 from c13no.peaks (7.97, 4.06, 61.94 ppm; 3.52 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2228 from c13no.peaks (7.75, 2.16, 33.08 ppm; 3.98 A): 2 out of 4 assignments used, quality = 0.83: * H VAL 84 + HB VAL 84 OK 74 74 - 100 - 3.9=100 H VAL 84 + HB VAL 284 OK 35 74 - 48 - 558=14, 555/2.1=10, 901/4.5=8, 556/3.0=7...(10) H VAL 84 - HB3 MET 298 lone 5 97 - 5 - 558=2 H VAL 84 - HB3 MET 98 lone 5 97 - 5 - 558=2 Peak 2229 from c13no.peaks (2.93, 2.94, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB2 CYS 53 + HB2 CYS 53 OK 99 99 - 100 Peak 2230 from c13no.peaks (2.76, 2.94, 31.51 ppm; 3.34 A): 2 out of 10 assignments used, quality = 0.98: * HB3 CYS 53 + HB2 CYS 53 OK 96 96 - 100 - 1.8=100 HB3 CYS 53 + HB2 CYS 253 OK 55 96 - 58 - 2236=13, 2244/3.0=9, 3.0/2240=8, 754/4.0=6...(15) HB3 ASN 38 - HB2 CYS 253 lone 3 91 - 4 - HB3 ASN 38 - HB2 CYS 53 lone 3 91 - 4 - HB2 ASP 74 - HB2 CYS 53 lone 1 99 - 1 - HB2 ASP 74 - HB2 CYS 253 lone 1 99 - 1 - HB2 ASP 44 - HB2 CYS 253 lone 1 60 - 2 - HB2 ASP 44 - HB2 CYS 53 lone 1 60 - 2 - HG3 GLU 93 - HB2 CYS 53 lone 1 96 - 1 - HG3 GLU 93 - HB2 CYS 253 lone 1 96 - 1 - Peak 2231 from c13no.peaks (2.76, 2.77, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HB3 CYS 53 + HB3 CYS 53 OK 98 98 - 100 Peak 2232 from c13no.peaks (2.65, 2.94, 31.51 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.56: HB2 CYS 56 + HB2 CYS 253 OK 34 94 - 36 - 4.0/2250=11, 2017=11, 1.8/2016=7, 4.4/477=6...(6) * HB2 CYS 56 + HB2 CYS 53 OK 34 94 - 36 - 4.0/2250=11, 2017=11, 1.8/2016=7, 4.4/477=6...(6) HG3 MET 98 - HB2 CYS 53 lone 2 98 - 2 - HG3 MET 98 - HB2 CYS 253 lone 2 98 - 2 - Peak 2233 from c13no.peaks (1.83, 2.94, 31.51 ppm; 5.15 A): 0 out of 4 assignments used, low quality = 0.38: HG3 ARG 71 - HB2 CYS 253 OK 22 83 - 26 - 2237/1.8=14, 7.4/272=4, 3.0/2614=3, 2237/2230=2...(7) HG3 ARG 71 - HB2 CYS 53 OK 21 83 - 26 - 2237/1.8=14, 7.4/272=4, 3.0/2614=3, 2237/2236=1...(7) HG2 PRO 86 - HB2 CYS 253 lone 9 93 - 9 - 2237/1.8=6 HG2 PRO 86 - HB2 CYS 53 lone 9 93 - 9 - 2237/1.8=6 Peak 2234 from c13no.peaks (0.94, 2.94, 31.51 ppm; 4.88 A): 4 out of 12 assignments used, quality = 0.97: * HG LEU 66 + HB2 CYS 53 OK 71 99 - 72 - 2.1/2235=21, ~2239=17, 2643/3.0=16, ~1899=12...(18) HG LEU 66 + HB2 CYS 253 OK 70 99 - 71 - 2.1/2235=21, ~2239=17, 2643/3.0=16, ~1899=12...(17) QD1 ILE 61 + HB2 CYS 253 OK 38 99 - 39 - 2159=7, 7.5/2242=7, 2164/4.0=5, 2238/1.8=5...(10) QD1 ILE 61 + HB2 CYS 53 OK 38 99 - 38 - 2159=7, 7.5/2242=6, 2164/4.0=5, 2238/1.8=4...(10) HB2 ARG 58 - HB2 CYS 253 OK 22 65 - 33 - 4.0/2243=7, 7.0/477=4, 6.7/88=3, 6.6/1773=3...(11) HB2 ARG 58 - HB2 CYS 53 OK 21 65 - 33 - 4.0/2243=7, 7.0/477=4, 6.7/88=3, 6.6/1773=3...(10) QD1 LEU 50 - HB2 CYS 253 OK 18 98 - 19 - 4.5/2243=4, 761/4.0=3, 2238/1.8=2, 737/7.3=2...(6) QD1 LEU 50 - HB2 CYS 53 OK 17 98 - 17 - 4.5/2243=4, 761/4.0=3, 737/7.0=2, 2238/1.8=2 QD2 LEU 82 - HB2 CYS 53 lone 4 60 - 6 - QD2 LEU 82 - HB2 CYS 253 lone 3 60 - 6 - QG2 VAL 84 - HB2 CYS 53 lone 3 85 - 4 - 9.0/2233=1 QG2 VAL 84 - HB2 CYS 253 lone 3 85 - 4 - 9.0/2233=1 Peak 2235 from c13no.peaks (0.28, 2.94, 31.51 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.89: QD1 LEU 66 + HB2 CYS 253 OK 68 99 - 69 - 2239/1.8=21, 1899/3.0=16, 764/4.0=14, ~2643=9...(19) * QD1 LEU 66 + HB2 CYS 53 OK 67 99 - 68 - 2239/1.8=21, 1899/3.0=16, 764/4.0=13, ~2643=9...(21) Peak 2236 from c13no.peaks (2.93, 2.77, 31.51 ppm; 3.30 A): 2 out of 10 assignments used, quality = 1.00: * HB2 CYS 53 + HB3 CYS 53 OK 100 100 - 100 - 1.8=100 HB2 CYS 53 + HB3 CYS 253 OK 59 100 - 59 - 2230=16, 3.0/2244=9, 2240/3.0=8, ~2230=7...(16) HB2 TYR 59 - HB3 CYS 253 OK 12 76 - 16 - ~88=4, ~1773=4, 6.9/661=2, ~246=1 HB2 TYR 59 - HB3 CYS 53 OK 11 76 - 15 - ~88=3, ~1773=3, 6.9/661=2, ~246=1 HB3 HIS 69 - HB3 CYS 253 poor 9 76 - 12 - 4.0/180=7, 4.0/2251=2, 1942/2246=1 HB3 HIS 69 - HB3 CYS 53 poor 9 76 - 12 - 4.0/180=7, 4.0/2251=2 HD2 ARG 58 - HB3 CYS 253 lone 7 90 - 7 - 6.0/661=3 HD2 ARG 58 - HB3 CYS 53 lone 6 90 - 7 - 6.0/661=3 HB3 ASP 62 - HB3 CYS 253 lone 4 100 - 4 - HB3 ASP 62 - HB3 CYS 53 lone 4 100 - 4 - Peak 2237 from c13no.peaks (1.83, 2.77, 31.51 ppm; 5.17 A): 0 out of 4 assignments used, low quality = 0.30: HG3 ARG 71 - HB3 CYS 253 OK 17 87 - 19 - 2233/1.8=15, ~2614=2, 2233/2230=2 HG3 ARG 71 - HB3 CYS 53 OK 16 87 - 19 - 2233/1.8=14, ~2614=2, 2233/2230=2 HG2 PRO 86 - HB3 CYS 253 lone 8 96 - 8 - 2233/1.8=6 HG2 PRO 86 - HB3 CYS 53 lone 8 96 - 8 - 2233/1.8=6 Peak 2238 from c13no.peaks (0.94, 2.77, 31.51 ppm; 4.73 A): 4 out of 12 assignments used, quality = 0.95: * HG LEU 66 + HB3 CYS 53 OK 68 100 - 68 - 2.1/2239=22, 2643/3.0=15, ~2235=15, ~1899=11...(16) HG LEU 66 + HB3 CYS 253 OK 67 100 - 67 - 2.1/2239=22, 2643/3.0=16, ~2235=15, ~1899=11...(14) QD1 ILE 61 + HB3 CYS 253 OK 29 100 - 29 - 7.5/2246=6, 2159/1.8=6, 2164/4.0=4, 4.6/464=3...(7) QD1 ILE 61 + HB3 CYS 53 OK 29 100 - 29 - 7.5/2246=6, 2159/1.8=6, 2164/4.0=5, 4.6/464=3...(7) QD1 LEU 50 - HB3 CYS 253 OK 16 100 - 16 - 4.5/2247=4, 761/4.0=3, 2234/1.8=2, 737/7.3=2...(6) HB2 ARG 58 - HB3 CYS 253 OK 16 68 - 23 - 4.0/661=11, 2234/1.8=3, 2475/2246=2, 3.5/2236=1...(6) HB2 ARG 58 - HB3 CYS 53 OK 15 68 - 22 - 4.0/661=11, 2234/1.8=3, 2475/2246=1, 3.5/2236=1...(6) QD1 LEU 50 - HB3 CYS 53 OK 15 100 - 15 - 4.5/2247=3, 761/4.0=3, 737/7.0=2, 2234/1.8=2 QD2 LEU 82 - HB3 CYS 53 lone 3 63 - 5 - QG2 VAL 84 - HB3 CYS 53 lone 3 89 - 3 - 9.0/2237=1 QD2 LEU 82 - HB3 CYS 253 lone 3 63 - 4 - QG2 VAL 84 - HB3 CYS 253 lone 3 89 - 3 - 9.0/2237=1 Peak 2239 from c13no.peaks (0.28, 2.77, 31.51 ppm; 4.10 A): 2 out of 2 assignments used, quality = 0.85: QD1 LEU 66 + HB3 CYS 253 OK 61 100 - 61 - 2235/1.8=17, 1899/3.0=14, 764/4.0=12, ~2643=8...(17) * QD1 LEU 66 + HB3 CYS 53 OK 61 100 - 61 - 2235/1.8=17, 1899/3.0=14, 764/4.0=11, ~2643=8...(17) Peak 2240 from c13no.peaks (4.96, 2.94, 31.51 ppm; 4.19 A): 2 out of 2 assignments used, quality = 0.86: * HA CYS 53 + HB2 CYS 53 OK 70 70 - 100 - 3.0=100 HA CYS 53 + HB2 CYS 253 OK 53 70 - 75 - 2244/1.8=17, 3.0/2230=13, 3.0/753=10, 759/4.0=10...(19) Peak 2241 from c13no.peaks (6.22, 2.94, 31.51 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.57: HD2 HIS 69 + HB2 CYS 253 OK 34 79 - 43 - 2245/1.8=21, 179=7, 1905/2235=3, 5.6/2248=3...(13) * HD2 HIS 69 + HB2 CYS 53 OK 34 79 - 43 - 2245/1.8=21, 179=7, 1905/2235=3, 5.6/2248=3...(13) Peak 2242 from c13no.peaks (6.76, 2.94, 31.51 ppm; 4.47 A): 2 out of 2 assignments used, quality = 0.58: QE PHE 60 + HB2 CYS 253 OK 36 62 - 57 - 2246/1.8=20, 758/4.0=13, ~255=11, 152=7...(13) * QE PHE 60 + HB2 CYS 53 OK 35 62 - 57 - 2246/1.8=20, 758/4.0=13, ~255=11, 152=7...(12) Peak 2243 from c13no.peaks (7.28, 2.94, 31.51 ppm; 4.73 A): 6 out of 8 assignments used, quality = 0.84: H ARG 58 + HB2 CYS 253 OK 42 72 - 59 - 661/1.8=15, 1528/4.0=13, 4.6/477=7, 659=7...(18) * H ARG 58 + HB2 CYS 53 OK 41 72 - 57 - 661/1.8=14, 1528/4.0=12, 4.6/477=7, 659=6...(18) H LEU 50 + HB2 CYS 253 OK 23 97 - 24 - 757/4.0=6, 2247/1.8=6, 602/7.0=4, 4.5/2234=1 H LEU 50 + HB2 CYS 53 OK 23 97 - 23 - 757/4.0=5, 2247/1.8=5, 602/7.2=3, 7.5/2397=1 QE PHE 41 + HB2 CYS 253 OK 11 89 - 12 - 126/2242=3, 2247/1.8=3, 757/4.0=2, 126/152=2 QE PHE 41 + HB2 CYS 53 OK 11 89 - 12 - 126/2242=3, 2247/1.8=3, 126/152=2, 757/4.0=2 HZ PHE 41 - HB2 CYS 53 lone 7 93 - 8 - ~2247=2, 2247/1.8=2 HZ PHE 41 - HB2 CYS 253 lone 7 93 - 8 - ~2247=2, 2247/1.8=2 Peak 2244 from c13no.peaks (4.97, 2.77, 31.51 ppm; 3.94 A): 2 out of 2 assignments used, quality = 0.96: * HA CYS 53 + HB3 CYS 53 OK 89 89 - 100 - 3.0=100 HA CYS 53 + HB3 CYS 253 OK 67 89 - 75 - 2240/1.8=14, 229=14, 3.0/2230=11, 3.0/754=11...(21) Peak 2245 from c13no.peaks (6.22, 2.77, 31.51 ppm; 4.38 A): 2 out of 2 assignments used, quality = 0.57: HD2 HIS 69 + HB3 CYS 253 OK 35 83 - 42 - 180=19, 2241/1.8=18, 1905/2239=3, 5.6/2251=2...(8) * HD2 HIS 69 + HB3 CYS 53 OK 35 83 - 42 - 180=19, 2241/1.8=18, 1905/2239=3, 5.6/2251=2...(8) Peak 2246 from c13no.peaks (6.76, 2.77, 31.51 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.60: QE PHE 60 + HB3 CYS 253 OK 37 65 - 57 - 2242/1.8=19, 2.2/255=14, 758/4.0=13, 153=6...(14) * QE PHE 60 + HB3 CYS 53 OK 37 65 - 56 - 2242/1.8=19, 2.2/255=14, 758/4.0=13, 153=6...(14) Peak 2247 from c13no.peaks (7.28, 2.77, 31.51 ppm; 5.06 A): 6 out of 8 assignments used, quality = 0.83: H ARG 58 + HB3 CYS 253 OK 38 76 - 50 - 661=17, 1528/4.0=15, 2243/1.8=11, 7.7/2253=6...(10) * H ARG 58 + HB3 CYS 53 OK 37 76 - 49 - 661=16, 1528/4.0=13, 2243/1.8=11, 7.7/2253=6...(9) H LEU 50 + HB3 CYS 253 OK 26 99 - 26 - 757/4.0=7, 2243/1.8=6, 602/7.0=4, 4.5/2238=2...(8) H LEU 50 + HB3 CYS 53 OK 25 99 - 25 - 757/4.0=6, 2243/1.8=6, 602/7.2=4, 7.5/2398=2...(7) QE PHE 41 + HB3 CYS 253 OK 12 92 - 13 - 126/2246=3, 2243/1.8=3, 757/4.0=2, 126/153=2 QE PHE 41 + HB3 CYS 53 OK 12 92 - 13 - 126/2246=3, 2243/1.8=3, 757/4.0=2, 126/153=2 HZ PHE 41 - HB3 CYS 53 lone 7 96 - 8 - ~2243=2, 2243/1.8=2, 757/4.0=1 HZ PHE 41 - HB3 CYS 253 lone 7 96 - 8 - ~2243=2, 2243/1.8=2, 757/4.0=1 Peak 2248 from c13no.peaks (7.57, 2.94, 31.51 ppm; 5.19 A): 4 out of 6 assignments used, quality = 0.91: QE PHE 70 + HB2 CYS 253 OK 54 97 - 56 - 133/3.0=21, 136/1.8=16, 2.2/272=12, 141/2235=4...(14) * QE PHE 70 + HB2 CYS 53 OK 53 97 - 55 - 133/3.0=20, 136/1.8=16, 2.2/272=11, 141/2235=4...(14) H HIS 69 + HB2 CYS 253 OK 36 93 - 39 - 5.6/2241=12, 2251/1.8=7, 7.5/272=4, 494/2235=4...(11) H HIS 69 + HB2 CYS 53 OK 36 93 - 39 - 5.6/2241=12, 2251/1.8=7, 7.5/272=4, 494/2235=4...(11) H LYS 80 - HB2 CYS 253 lone 6 62 - 9 - 552/7.1=2, 549/7.1=1, 2251/1.8=1 H LYS 80 - HB2 CYS 53 lone 6 62 - 9 - 552/7.4=2, 549/7.4=1, 2251/1.8=1 Peak 2250 from c13no.peaks (8.95, 2.94, 31.51 ppm; 4.76 A): 2 out of 2 assignments used, quality = 0.76: H CYS 56 + HB2 CYS 253 OK 51 96 - 53 - 2253/1.8=17, 4.0/2232=14, 449=11, 4.6/477=7...(12) * H CYS 56 + HB2 CYS 53 OK 51 96 - 53 - 2253/1.8=15, 4.0/2232=14, 449=10, 4.6/477=7...(12) Peak 2251 from c13no.peaks (7.57, 2.77, 31.51 ppm; 5.02 A): 4 out of 6 assignments used, quality = 0.89: QE PHE 70 + HB3 CYS 253 OK 55 99 - 56 - 133/3.0=20, 136=15, 2248/1.8=11, ~272=9...(12) * QE PHE 70 + HB3 CYS 53 OK 54 99 - 55 - 133/3.0=19, 136=14, 2248/1.8=11, ~272=8...(12) H HIS 69 + HB3 CYS 53 OK 27 96 - 28 - 5.6/2245=12, 2248/1.8=7, 494/2239=4, 495/180=3...(6) H HIS 69 + HB3 CYS 253 OK 27 96 - 28 - 5.6/2245=12, 2248/1.8=7, 494/2239=4, 495/180=3...(6) H LYS 80 - HB3 CYS 253 lone 5 65 - 7 - 552/7.1=2, 2248/1.8=1, 549/7.1=1 H LYS 80 - HB3 CYS 53 lone 5 65 - 7 - 552/7.4=2, 2248/1.8=1, 549/7.4=1 Peak 2253 from c13no.peaks (8.95, 2.77, 31.51 ppm; 5.39 A): 2 out of 2 assignments used, quality = 0.66: H CYS 56 + HB3 CYS 253 OK 43 99 - 44 - 2250/1.8=23, 797/8.1=7, 7.7/661=6, 7.8/397=5...(7) * H CYS 56 + HB3 CYS 53 OK 40 99 - 40 - 2250/1.8=23, 797/7.8=9, 7.7/661=6, 443/8.2=5 Peak 2254 from c13no.peaks (4.51, 2.39, 31.20 ppm; 3.41 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2255 from c13no.peaks (6.79, 2.39, 31.20 ppm; 4.38 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2256 from c13no.peaks (2.75, 2.75, 39.40 ppm; diagonal): 2 out of 2 assignments used, quality = 0.80: * HB2 ASN 65 + HB2 ASN 65 OK 68 68 - 100 HB3 ASN 38 + HB3 ASN 38 OK 35 35 - 100 Peak 2258 from c13no.peaks (8.80, 2.75, 39.40 ppm; 3.91 A): 4 out of 12 assignments used, quality = 0.87: * H ASN 65 + HB2 ASN 65 OK 63 63 - 100 - 3.9=100 H ASN 65 + HB2 ASN 265 OK 39 63 - 62 - 416=15, 417/3.5=10, 1012/3.5=9, 2.9/273=8...(19) H ILE 61 + HB2 ASN 65 OK 26 85 - 31 - 4.6/1792=8, 4.7/2559=7, 464=4, 2259/1.8=3...(9) H ILE 61 + HB2 ASN 265 OK 26 85 - 31 - 4.6/1792=7, 4.7/2559=7, 464=4, 2259/1.8=3...(8) H ILE 61 - HB3 ASN 238 poor 8 62 - 13 - 464=3, 2259/1.8=3, 4.7/2559=2, 455/3.0=2 H ILE 61 - HB3 ASN 38 poor 8 62 - 13 - 464=3, 2259/1.8=3, 4.7/2559=2, 455/3.0=1 H HIS 51 - HB2 ASN 265 lone 8 85 - 9 - 1018/3.5=2, 2259/1.8=1, 715/4.4=1 H HIS 51 - HB2 ASN 65 lone 8 85 - 9 - 1018/3.5=2 H ASN 65 - HB3 ASN 38 poor 6 44 - 13 - 412/1.8=3, 418/6.1=2, 2.9/555=2, ~1137=2...(6) H ASN 65 - HB3 ASN 238 poor 5 44 - 12 - 412/1.8=3, 418/6.3=2, 2.9/555=2, ~1137=2 H HIS 51 - HB3 ASN 238 lone 2 62 - 3 - H HIS 51 - HB3 ASN 38 lone 2 62 - 3 - Peak 2259 from c13no.peaks (8.80, 2.89, 39.20 ppm; 3.99 A): 8 out of 18 assignments used, quality = 0.84: * H ASN 65 + HB3 ASN 65 OK 39 39 - 100 - 3.9=100 H ASN 65 + HB3 ASN 265 OK 25 39 - 64 - 416/1.8=13, 417/3.5=10, 1012/3.5=10, 412=8...(21) H ILE 61 + HB3 ASN 65 OK 21 56 - 37 - 4.0/1568=6, 4.7/2558=5, 2258/1.8=5, 4.6/1523=5...(12) H ILE 61 + HB3 ASN 265 OK 20 56 - 37 - 4.0/1568=6, 4.7/2558=5, 2258/1.8=5, 4.6/1523=5...(12) H ILE 61 + HB2 ASN 238 OK 17 79 - 21 - 464/1.8=3, 4.7/2558=3, 4.6/1791=2, 4.0/1568=2...(11) H ILE 61 + HB2 ASN 38 OK 16 79 - 20 - 464/1.8=3, 4.7/2558=3, 4.6/1791=2, 4.0/1568=2...(10) H ASN 65 + HB2 ASN 38 OK 11 57 - 19 - 412=3, 2.9/1137=2, 418/6.1=2, 4.6/717=2...(8) H ASN 65 + HB2 ASN 238 OK 10 57 - 18 - 412=3, 2.9/1137=2, 418/6.3=2, 4.6/717=2...(7) H ASN 65 - HB3 TYR 101 poor 10 56 - 17 - 424/3.8=6, 2.9/1137=3, 412=3, 4.6/717=1 H ASN 65 - HB3 TYR 301 poor 9 56 - 17 - 424/4.0=6, 2.9/1137=3, 412=3, 4.6/717=1 H ILE 61 - HB3 TYR 301 poor 9 78 - 11 - 4.7/2558=3, 458/1.8=1, 4.6/1791=1 H ILE 61 - HB3 TYR 101 poor 9 78 - 11 - 4.7/2558=3, 4.6/1791=1, 458/1.8=1 H HIS 51 - HB3 ASN 265 poor 6 55 - 11 - 1018/3.5=2, 2258/1.8=1, 715/4.4=1 H HIS 51 - HB3 ASN 65 poor 6 55 - 11 - 1018/3.5=2, 2258/1.8=1, 715/4.4=1 H HIS 51 - HB2 ASN 238 lone 3 78 - 3 - H HIS 51 - HB2 ASN 38 lone 3 78 - 3 - H HIS 51 - HB3 TYR 301 lone 1 77 - 2 - H HIS 51 - HB3 TYR 101 lone 1 77 - 2 - Peak 2261 from c13no.peaks (8.30, 2.97, 42.36 ppm; 4.27 A): 4 out of 24 assignments used, quality = 0.84: * H LYS 77 + HE3 LYS 76 OK 53 100 - 53 - 7.6=18, 1923/3.9=7, 1926/3.9=7, 828/3.0=5...(12) H LYS 77 + HE3 LYS 276 OK 50 100 - 51 - 1923/3.5=7, 1926/3.5=6, 827/6.9=5, 835=5...(17) HE1 HIS 75 + HE3 LYS 276 OK 18 96 - 19 - 1923/3.5=3, 4.2/202=3, 1926/3.5=3, 7.5/609=2...(8) HE1 HIS 75 + HE3 LYS 76 OK 16 96 - 16 - 4.2/202=3, 1923/3.9=3, 1926/3.9=2, 7.5/609=2...(6) H ASP 44 - HE3 LYS 276 lone 8 100 - 8 - 1962/6.2=1, 1923/3.5=1, 1926/3.5=1 H ASP 44 - HE3 LYS 76 lone 7 100 - 7 - 1962/6.4=1, 1923/3.9=1, 1926/3.9=1 H LYS 77 - HE3 LYS 280 lone 7 70 - 10 - 3.0/203=1, 835=1 H LYS 77 - HE3 LYS 80 lone 6 70 - 9 - 3.0/203=1, 835=1 HE1 HIS 75 - HE3 LYS 280 lone 6 64 - 9 - 45/8.9=3, 46/8.9=3 HE1 HIS 75 - HE3 LYS 80 lone 6 64 - 9 - 45/9.0=3, 46/9.0=3 H LYS 77 - HE3 LYS 267 lone 5 94 - 6 - H LYS 77 - HE3 LYS 67 lone 5 94 - 5 - HE1 HIS 75 - HE3 LYS 267 lone 2 89 - 3 - HE1 HIS 75 - HE3 LYS 67 lone 2 89 - 3 - H SER 63 - HE3 LYS 67 lone 1 52 - 3 - H SER 63 - HE3 LYS 267 lone 1 52 - 3 - H SER 63 - HE3 LYS 276 lone 1 60 - 2 - H ASP 44 - HE3 LYS 280 lone 1 70 - 2 - H ASP 44 - HE3 LYS 80 lone 1 70 - 2 - H ASP 44 - HE3 LYS 67 lone 1 94 - 1 - H ASP 44 - HE3 LYS 267 lone 1 94 - 1 - H SER 63 - HE3 LYS 76 lone 1 60 - 2 - H SER 63 - HE3 LYS 80 lone 0 35 - 1 - H SER 63 - HE3 LYS 280 lone 0 35 - 1 - Peak 2262 from c13no.peaks (2.97, 1.42, 25.34 ppm; 3.91 A): 4 out of 20 assignments used, quality = 0.54: HB2 HIS 75 + HG2 LYS 277 OK 23 100 - 23 - 5.3/44=4, 203/4.0=3, 2028/7.8=3, 835/4.9=3...(8) HB2 HIS 75 + HG2 LYS 77 OK 21 100 - 21 - 5.3/44=4, 2028/7.8=3, 203/4.1=3, 835/4.9=3...(7) HE3 LYS 76 + HG2 LYS 277 OK 13 100 - 13 - 2261/4.9=4, 203/4.0=3, 7.6/1932=2, 2645/6.9=2 HE3 LYS 76 + HG2 LYS 77 OK 12 100 - 12 - 2261/4.9=4, 203/4.1=2, 2645/6.9=2, 609/7.8=1 HD2 ARG 52 - HG2 LYS 277 lone 8 100 - 7 - 2129=2, 1.8/2133=1 HD2 ARG 52 - HG2 LYS 77 lone 7 100 - 7 - 2129=2, 1.8/2133=1 HB2 TYR 59 - HG2 LYS 277 lone 3 95 - 3 - HB2 TYR 59 - HG2 LYS 77 lone 3 95 - 3 - HE3 LYS 80 - HG2 LYS 277 lone 3 87 - 3 - HE3 LYS 80 - HG2 LYS 77 lone 2 87 - 3 - HB3 HIS 69 - HG2 LYS 277 lone 2 95 - 3 - 4.0/2694=2 HB3 HIS 69 - HG2 LYS 77 lone 2 95 - 2 - 4.0/2694=2 HE3 LYS 67 - HG2 LYS 277 lone 2 97 - 2 - HE3 LYS 67 - HG2 LYS 77 lone 2 97 - 2 - HD2 ARG 94 - HG2 LYS 277 lone 1 100 - 1 - HD2 ARG 94 - HG2 LYS 77 lone 1 100 - 1 - HG SER 63 - HG2 LYS 277 lone 1 100 - 1 - HG SER 63 - HG2 LYS 77 lone 1 100 - 1 - HD2 ARG 58 - HG2 LYS 277 lone 1 83 - 1 - HD2 ARG 58 - HG2 LYS 77 lone 1 83 - 1 - Peak 2263 from c13no.peaks (8.30, 1.91, 32.36 ppm; 3.15 A): 6 out of 48 assignments used, quality = 0.89: H LYS 77 + HB3 LYS 76 OK 52 97 - 54 - 4.5=35, 827/3.7=8, 828/3.0=4, 1926/3.0=4...(10) * H LYS 77 + HB3 LYS 77 OK 39 59 - 66 - 4.0=47, 830/3.0=10, 1932/3.0=6, 826/4.2=4...(12) H LYS 77 + HB3 LYS 276 OK 39 97 - 40 - 827/4.0=7, 831/3.0=6, 824=5, 828/2.9=4...(13) H LYS 77 + HB3 LYS 277 OK 23 59 - 39 - 830/2.9=7, 2265/3.0=6, 824=5, 1932/2.9=4...(14) HE1 HIS 75 + HB3 LYS 76 OK 11 93 - 11 - 1302/3.7=3, 1923/3.0=1, 1962/3.0=1, 1926/3.0=1 HE1 HIS 75 + HB3 LYS 276 OK 10 93 - 11 - 1302/4.0=2, 1923/2.9=2, 1962/3.0=1, 1926/2.9=1 H LYS 77 - HB3 LYS 273 poor 10 87 - 11 - 825/3.0=3, 833/6.0=2, 824=2, 828/2.9=1 H LYS 77 - HB3 LYS 73 poor 9 87 - 10 - 825/3.0=2, 833/6.2=1, 824=1, 828/2.9=1 HE1 HIS 75 - HB3 LYS 77 poor 9 54 - 16 - 44/3.0=6, 2265/3.0=2, 42/4.2=2, 1930/3.0=2 HE1 HIS 75 - HB3 LYS 277 poor 8 54 - 15 - 44/2.9=6, 2265/3.0=2, 42/4.4=2, 1930/2.9=2 H ASP 44 - HB3 LYS 276 lone 8 97 - 8 - 5.6/641=2, 1962/3.0=2 H ASP 44 - HB3 LYS 76 lone 7 97 - 8 - 5.6/641=2, 1962/3.0=2 H LYS 77 - HB3 LYS 280 lone 7 97 - 7 - 824=1 H LYS 77 - HB2 LYS 280 lone 7 97 - 7 - 824=1 H LYS 77 - HB3 LYS 80 lone 7 97 - 7 - H LYS 77 - HB2 LYS 80 lone 7 97 - 7 - HE1 HIS 75 - HB2 LYS 280 lone 5 92 - 5 - 45/7.0=2, 46/7.0=2 HE1 HIS 75 - HB3 LYS 280 lone 5 92 - 5 - 45/7.0=2, 46/7.0=2 HE1 HIS 75 - HB3 LYS 80 lone 4 92 - 5 - 45/7.3=2, 46/7.3=2 HE1 HIS 75 - HB2 LYS 80 lone 4 92 - 5 - 45/7.3=2, 46/7.3=2 H ASP 44 - HB3 LYS 277 lone 3 59 - 6 - H ASP 44 - HB3 LYS 77 lone 3 59 - 6 - H ASP 44 - HB3 LYS 280 lone 2 97 - 2 - H ASP 44 - HB2 LYS 280 lone 2 97 - 2 - H ASP 44 - HB3 LYS 80 lone 2 97 - 2 - H ASP 44 - HB2 LYS 80 lone 2 97 - 2 - H LYS 77 - HB3 LYS 267 lone 1 75 - 2 - H LYS 77 - HB3 LYS 67 lone 1 75 - 2 - H ASP 44 - HB3 LYS 73 lone 1 87 - 1 - H ASP 44 - HB3 LYS 273 lone 1 87 - 1 - H SER 63 - HB3 LYS 267 lone 1 38 - 3 - H SER 63 - HB3 LYS 67 lone 1 38 - 3 - H ASP 44 - HB3 LYS 67 lone 1 75 - 1 - H ASP 44 - HB3 LYS 267 lone 1 75 - 1 - HE1 HIS 75 - HB3 LYS 267 lone 1 69 - 1 - HE1 HIS 75 - HB3 LYS 67 lone 1 69 - 1 - H SER 63 - HB3 LYS 276 lone 1 56 - 1 - H SER 63 - HB3 LYS 76 lone 1 56 - 1 - HE1 HIS 75 - HB3 LYS 73 lone 1 81 - 1 - HE1 HIS 75 - HB3 LYS 273 lone 0 81 - 1 - H SER 63 - HB2 LYS 280 lone 0 55 - 0 - H SER 63 - HB3 LYS 280 lone 0 55 - 0 - H SER 63 - HB3 LYS 80 lone 0 55 - 0 - H SER 63 - HB2 LYS 80 lone 0 55 - 0 - H SER 63 - HB3 LYS 273 lone 0 47 - 0 - H SER 63 - HB3 LYS 73 lone 0 47 - 0 - H SER 63 - HB3 LYS 277 lone 0 29 - 1 - H SER 63 - HB3 LYS 77 lone 0 29 - 1 - Peak 2264 from c13no.peaks (4.03, 4.03, 59.35 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA LYS 77 + HA LYS 77 OK 99 99 - 100 Peak 2265 from c13no.peaks (8.30, 4.03, 59.35 ppm; 3.68 A): 2 out of 8 assignments used, quality = 1.00: * H LYS 77 + HA LYS 77 OK 99 99 - 100 - 3.0=100 H LYS 77 + HA LYS 277 OK 62 99 - 63 - 825=12, 4.7/2312=8, 830/4.0=7, 826/3.6=6...(22) HE1 HIS 75 - HA LYS 277 OK 26 95 - 27 - 44/4.0=6, 42/3.6=3, 7.5/2312=3, 1930/4.0=2...(9) HE1 HIS 75 - HA LYS 77 OK 24 95 - 25 - 44/4.1=6, 42/3.6=3, 7.5/2312=3, 1930/4.1=2...(8) H ASP 44 - HA LYS 277 lone 10 99 - 10 - 837/3.6=1, 1962/5.4=1 H ASP 44 - HA LYS 77 lone 9 99 - 8 - 1962/4.9=1, 837/3.6=1 H SER 63 - HA LYS 277 lone 1 58 - 1 - H SER 63 - HA LYS 77 lone 1 58 - 1 - Peak 2266 from c13no.peaks (1.91, 4.03, 59.35 ppm; 3.02 A): 1 out of 24 assignments used, quality = 0.99: * HB3 LYS 77 + HA LYS 77 OK 99 99 - 100 - 3.0=100 HB3 LYS 76 - HA LYS 77 OK 36 97 - 37 - 6.0=13, 3.7/2312=6, 3.8/2682=4, 2263/3.0=4...(13) HB3 LYS 77 - HA LYS 277 OK 35 99 - 35 - 3.0/2692=6, 3.0/844=4, 4.0/2265=4, 3.7/2691=3...(15) HB3 LYS 76 - HA LYS 277 OK 34 97 - 35 - 3.7/2312=6, 639=5, 3.8/2682=4, 4.5/2265=3...(14) HB2 ARG 78 - HA LYS 77 OK 26 87 - 30 - 5.7=15, 2193/3.6=5, 3.0/2688=2, 7.6/2692=2...(9) HB3 HIS 75 - HA LYS 277 OK 15 83 - 18 - 4.7/2312=5, 1.8/203=2, ~835=2, 4.0/2311=2...(7) HB2 ARG 78 - HA LYS 277 OK 14 87 - 16 - 3.9/2311=3, 2193/3.6=3, 3.0/2688=2, 824/3.0=1...(6) HB3 HIS 75 - HA LYS 77 OK 13 83 - 15 - 4.7/2312=5, 1.8/203=2, ~835=2, 824/3.0=1 HB3 LYS 73 - HA LYS 277 OK 10 99 - 10 - 639=2, 4.2/318=1, 2.9/1439=1 HB3 LYS 73 - HA LYS 77 lone 10 99 - 10 - 639=1, 4.2/318=1, 2.9/1439=1 HB3 LYS 80 - HA LYS 277 lone 9 98 - 9 - 4.0/547=3, 639=1 HB2 LYS 80 - HA LYS 277 lone 9 98 - 9 - 4.0/547=3, 639=1 HB2 LYS 80 - HA LYS 77 lone 9 98 - 9 - 4.0/547=3, 639=1 HB3 LYS 80 - HA LYS 77 lone 9 98 - 9 - 4.0/547=3, 639=1 HB3 GLU 85 - HA LYS 77 lone 3 99 - 4 - 2193/3.6=1 HB3 GLU 85 - HA LYS 277 lone 3 99 - 3 - 2193/3.6=1 HB3 LYS 67 - HA LYS 277 lone 2 93 - 2 - HB3 LYS 67 - HA LYS 77 lone 2 93 - 2 - HG3 PRO 37 - HA LYS 77 lone 1 98 - 1 - HG3 PRO 37 - HA LYS 277 lone 1 98 - 1 - HB2 GLU 40 - HA LYS 277 lone 1 95 - 1 - HB2 GLU 40 - HA LYS 77 lone 1 95 - 1 - HB VAL 102 - HA LYS 77 lone 1 85 - 1 - HB VAL 102 - HA LYS 277 lone 1 85 - 1 - Peak 2268 from c13no.peaks (1.86, 1.86, 41.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 54 + HB3 LEU 54 OK 99 99 - 100 HB3 LEU 66 + HB3 LEU 66 OK 90 90 - 100 Peak 2269 from c13no.peaks (2.92, 2.92, 42.47 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB3 ASP 62 - HB3 ASP 62 Peak 2270 from c13no.peaks (7.40, 3.09, 43.16 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.92: H ASP 62 + HB3 PHE 260 OK 74 94 - 79 - 879=18, 2276/1.8=13, 459/4.7=12, 888/2.5=12...(23) * H ASP 62 + HB3 PHE 60 OK 70 94 - 74 - 6.6=31, 2276/1.8=14, 459/4.6=13, 888/2.5=12...(18) Peak 2271 from c13no.peaks (8.55, 3.09, 43.16 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.57: H GLN 89 + HB3 PHE 260 OK 35 98 - 35 - 2277/1.8=20, 115/2.5=9, 66/6.5=6, 2277/1698=3 H GLN 89 + HB3 PHE 60 OK 34 98 - 35 - 2277/1.8=19, 115/2.5=9, 66/6.2=6, 2277/1698=3 Peak 2272 from c13no.peaks (8.80, 3.09, 43.16 ppm; 4.33 A): 2 out of 6 assignments used, quality = 0.99: * H ILE 61 + HB3 PHE 60 OK 93 100 - 93 - 4.6=81, 994/2.5=18, 2278/1.8=15, 4.6/2270=10...(18) H ILE 61 + HB3 PHE 260 OK 81 100 - 81 - 458=20, 994/2.5=15, 2278/1.8=12, 4.6/2270=11...(24) H HIS 51 - HB3 PHE 260 OK 23 99 - 23 - 439/1.8=9, 4.0/1699=3, 1522/4.1=2, 439/6.4=2...(8) H HIS 51 - HB3 PHE 60 OK 22 99 - 22 - 439/1.8=9, 4.0/1699=3, 1522/3.9=2, 2155/6.2=1...(8) H ASN 65 - HB3 PHE 60 OK 18 71 - 25 - 3.9/1699=6, 422/6.6=5, 7.5/1878=4, 422/879=2...(9) H ASN 65 - HB3 PHE 260 OK 17 71 - 24 - 3.9/1699=6, 7.5/1878=4, 422/7.8=4, 422/2270=2...(9) Peak 2273 from c13no.peaks (7.08, 2.56, 43.16 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 60 + HB2 PHE 60 OK 100 100 - 100 - 2.5=100 QD PHE 60 + HB2 PHE 260 OK 90 100 - 90 - 1741/1.8=18, 2.5/1698=14, 315/4.1=12, 109=11...(38) Peak 2275 from c13no.peaks (7.26, 2.56, 43.16 ppm; 5.13 A): 6 out of 6 assignments used, quality = 0.88: H ARG 58 + HB2 PHE 260 OK 41 100 - 41 - 663/4.4=15, 660/6.8=5, 4.7/812=5, 5.8/1700=4...(12) H ARG 58 + HB2 PHE 60 OK 37 100 - 37 - 663/4.4=14, 660/7.3=5, 5.8/1700=5, 7.9/304=3...(9) H LEU 66 + HB2 PHE 260 OK 37 89 - 41 - 4.7/2281=13, 3.0/2177=8, 4.1/2704=7, 4.8/1895=7...(11) * H LEU 66 + HB2 PHE 60 OK 36 89 - 41 - 4.7/2281=13, 3.0/2177=8, 4.1/2704=7, 4.8/1895=7...(11) H LEU 50 + HB2 PHE 60 OK 12 60 - 20 - 4.6/439=7, 593/4.6=4, 600/6.2=2, 4.5/1876=1...(6) H LEU 50 + HB2 PHE 260 OK 12 60 - 20 - 4.6/439=7, 593/4.7=4, 600/6.5=2, 4.5/1876=1...(6) Peak 2276 from c13no.peaks (7.40, 2.56, 43.16 ppm; 5.39 A): 2 out of 2 assignments used, quality = 0.98: * H ASP 62 + HB2 PHE 60 OK 85 95 - 89 - 6.6=55, 2270/1.8=23, 459/4.6=18, 888/2.5=17...(18) H ASP 62 + HB2 PHE 260 OK 84 95 - 89 - 2270/1.8=25, 459/4.7=17, 888/2.5=17, 4.6/2278=11...(24) Peak 2277 from c13no.peaks (8.55, 2.56, 43.16 ppm; 4.97 A): 2 out of 2 assignments used, quality = 0.59: H GLN 89 + HB2 PHE 260 OK 37 98 - 37 - 2271/1.8=21, 115/2.5=9, 66/6.5=6, 2271/1698=3 H GLN 89 + HB2 PHE 60 OK 35 98 - 36 - 2271/1.8=20, 115/2.5=9, 66/6.2=6, 2271/1398=2 Peak 2278 from c13no.peaks (8.81, 2.56, 43.16 ppm; 4.55 A): 2 out of 4 assignments used, quality = 0.99: * H ILE 61 + HB2 PHE 60 OK 95 97 - 98 - 4.6=94, 458/1.8=19, 994/2.5=18, 4.6/2276=10...(20) H ILE 61 + HB2 PHE 260 OK 79 97 - 81 - 458/1.8=17, 994/2.5=15, 4.7/2273=12, 461=10...(28) H HIS 51 - HB2 PHE 260 OK 24 90 - 26 - 439=11, 2272/1.8=4, 1522/4.1=2, 439/6.4=2...(7) H HIS 51 - HB2 PHE 60 OK 23 90 - 25 - 439=10, 2272/1.8=3, 1522/3.9=2, 4.6/2275=1...(8) Peak 2281 from c13no.peaks (0.28, 2.56, 43.16 ppm; 5.18 A): 2 out of 2 assignments used, quality = 0.97: QD1 LEU 66 + HB2 PHE 260 OK 84 100 - 84 - 113/2.5=25, 1878/1.8=21, 158/4.4=18, ~2640=15...(20) * QD1 LEU 66 + HB2 PHE 60 OK 83 100 - 83 - 113/2.5=25, 1878/1.8=21, 158/4.4=17, ~2640=15...(20) Peak 2282 from c13no.peaks (1.67, 4.03, 59.78 ppm; 3.57 A): 6 out of 10 assignments used, quality = 0.94: * HG3 LYS 73 + HA LYS 73 OK 76 99 - 77 - 4.2=62, 2.9/1440=13, 3.0/1453=12, 408/3.0=9...(7) HG3 LYS 73 + HA LYS 273 OK 51 99 - 52 - 1439=9, 2.9/2310=8, 408/3.0=7, 3.0/1453=7...(17) HG3 LYS 76 + HA LYS 273 OK 22 92 - 24 - 4.8/2184=8, 3.0/2682=3, 3.0/2577=3, 5.3/825=2...(8) HG3 LYS 76 + HA LYS 73 OK 19 92 - 21 - 4.8/2184=6, 3.0/2682=2, 3.0/2577=2, 5.3/825=2...(7) HD3 LYS 76 + HA LYS 273 OK 12 75 - 16 - 6.1/2184=5, 1.8/2682=4, 3.8/2577=2, 6.3/825=1 HD3 LYS 76 + HA LYS 73 OK 10 75 - 14 - 6.1/2184=4, 1.8/2682=3, 3.8/2577=2, 6.3/825=1 HG2 ARG 71 - HA LYS 73 lone 6 73 - 8 - 8.9=6 HG2 ARG 71 - HA LYS 273 lone 3 73 - 4 - 7.9/2283=2 HB2 LEU 54 - HA LYS 273 lone 2 99 - 2 - HB2 LEU 54 - HA LYS 73 lone 2 99 - 2 - Peak 2283 from c13no.peaks (8.99, 4.03, 59.78 ppm; 5.21 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 73 + HA LYS 73 OK 99 99 - 100 - 3.0=100 H LYS 73 + HA LYS 273 OK 79 99 - 81 - 405=16, 2309/3.0=16, 1521/3.6=13, 2307/3.0=12...(21) Peak 2284 from c13no.peaks (4.03, 4.03, 59.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA LYS 73 + HA LYS 73 OK 99 99 - 100 Peak 2287 from c13no.peaks (7.04, 2.94, 41.22 ppm; 3.82 A): 2 out of 2 assignments used, quality = 0.89: * QD TYR 59 + HB2 TYR 59 OK 77 77 - 100 - 2.5=100 QD TYR 59 + HB2 TYR 259 OK 52 77 - 68 - 2292/1.8=9, 2.5/1774=7, 815/4.0=7, 65/3.0=6...(25) Peak 2291 from c13no.peaks (8.34, 2.94, 41.22 ppm; 3.86 A): 2 out of 6 assignments used, quality = 0.87: * H TYR 59 + HB2 TYR 59 OK 74 79 - 93 - 4.0=87, 2293/1.8=13, 815/2.5=13, 820/4.4=5...(15) H TYR 59 + HB2 TYR 259 OK 52 79 - 66 - 815/2.5=10, 2293/1.8=9, 4.5/2287=8, 814=8...(29) H SER 63 - HB2 TYR 259 poor 9 78 - 12 - 100/2.5=3, 2293/1.8=2, 8.1/1766=1 HE1 HIS 69 - HB2 TYR 259 poor 9 72 - 12 - 100/2.5=2, 2293/1.8=2, 4.2/179=2 HE1 HIS 69 - HB2 TYR 59 poor 8 72 - 11 - 100/2.5=2, 2293/1.8=2, 4.2/179=2 H SER 63 - HB2 TYR 59 poor 8 78 - 10 - 100/2.5=2, 2293/1.8=2, 8.1/1766=1 Peak 2292 from c13no.peaks (7.05, 2.58, 41.22 ppm; 3.75 A): 3 out of 8 assignments used, quality = 0.96: * QD TYR 59 + HB3 TYR 59 OK 84 84 - 100 - 2.5=100 QD TYR 59 + HB3 TYR 259 OK 60 84 - 72 - 2287/1.8=14, 89=8, 2.5/1774=7, 815/4.0=7...(27) QD PHE 60 + HB3 TYR 259 OK 31 57 - 54 - 2.5/1398=5, 315/4.3=4, 109=4, 2.2/154=4...(30) QD PHE 60 - HB3 TYR 59 OK 30 57 - 53 - 6.9=16, 315/4.1=5, 2.5/1398=5, 815/4.0=4...(19) QD TYR 59 - HB3 ASP 244 OK 14 66 - 21 - 2008/6.7=4, 93/6.7=3, 94/7.2=2, 89=2...(10) QD TYR 59 - HB3 ASP 44 OK 13 66 - 21 - 2008/7.1=3, 93/7.1=3, 94/6.8=3, 89=2...(9) QD PHE 60 - HB3 ASP 244 poor 8 43 - 18 - 108/1.8=3, ~1699=3, 2.5/1398=1, ~541=1...(6) QD PHE 60 - HB3 ASP 44 poor 7 43 - 17 - 108/1.8=3, ~1699=2, 2.5/1398=1, ~541=1...(6) Peak 2293 from c13no.peaks (8.35, 2.58, 41.22 ppm; 3.49 A): 6 out of 16 assignments used, quality = 0.93: H TYR 59 + HB3 TYR 59 OK 73 91 - 80 - 4.0=64, 2291/1.8=14, 100/2.5=10, 820/4.4=4...(14) H TYR 59 + HB3 TYR 259 OK 49 91 - 54 - 2291/1.8=10, 100/2.5=8, 812=7, 3.0/1396=5...(20) H TYR 59 + HB3 ASP 244 OK 21 73 - 29 - 1822/1.8=14, 812=4, 2442/6.3=3, 823/5.9=3...(7) H TYR 59 + HB3 ASP 44 OK 20 73 - 27 - 1822/1.8=13, 812=4, 2442/6.6=3, 823/5.7=3...(6) H SER 63 + HB3 TYR 259 OK 12 85 - 14 - 4.4/1773=3, 4.6/881=2, 100/2.5=2, 2291/1.8=2 H SER 63 + HB3 TYR 59 OK 11 85 - 12 - 4.4/1773=2, 4.6/881=2, 100/2.5=2, 2291/1.8=1 HE1 HIS 69 - HB3 TYR 259 lone 9 96 - 10 - 100/2.5=2, 2291/1.8=2, 4.2/181=1 HE1 HIS 69 - HB3 TYR 59 lone 9 96 - 9 - 100/2.5=2, 2291/1.8=2, 4.2/181=1 H SER 63 - HB3 ASP 244 lone 3 67 - 4 - 1822/1.8=2 HE1 HIS 69 - HB3 ASP 244 lone 3 79 - 3 - 1822/1.8=1 H SER 63 - HB3 ASP 44 lone 3 67 - 4 - 1822/1.8=2 HE1 HIS 69 - HB3 ASP 44 lone 2 79 - 3 - 1822/1.8=1 H ALA 55 - HB3 TYR 259 lone 2 57 - 3 - H ALA 55 - HB3 TYR 59 lone 1 57 - 3 - H ALA 55 - HB3 ASP 44 lone 0 43 - 1 - H ALA 55 - HB3 ASP 244 lone 0 43 - 1 - Peak 2294 from c13no.peaks (6.71, 2.94, 41.22 ppm; 4.52 A): 4 out of 4 assignments used, quality = 0.91: * QE TYR 59 + HB2 TYR 59 OK 66 66 - 100 - 4.4=100 QE TYR 59 + HB2 TYR 259 OK 41 66 - 61 - 2.2/2287=18, 218/2.5=10, 222=8, ~2292=8...(12) QE PHE 60 + HB2 TYR 259 OK 36 61 - 60 - 820/4.0=7, 277/6.2=7, 154/1.8=6, 147/6.7=5...(21) QE PHE 60 + HB2 TYR 59 OK 31 61 - 50 - 820/4.0=7, 277/6.6=6, 154/1.8=5, 151/6.9=5...(16) Peak 2295 from c13no.peaks (6.71, 2.58, 41.22 ppm; 5.11 A): 4 out of 8 assignments used, quality = 0.98: * QE TYR 59 + HB3 TYR 59 OK 84 84 - 100 - 4.4=100 QE PHE 60 + HB3 TYR 259 OK 55 78 - 71 - 2294/1.8=10, 277/6.2=9, 820/4.0=8, 147/6.7=8...(26) QE TYR 59 + HB3 TYR 259 OK 52 84 - 62 - ~2287=15, 2.2/2292=12, 2294/1.8=11, 218/2.5=10...(16) QE PHE 60 + HB3 TYR 59 OK 49 78 - 63 - 820/4.0=8, 2294/1.8=8, 277/6.6=8, 151/6.9=7...(21) QE TYR 59 - HB3 ASP 244 OK 16 66 - 24 - 281/6.7=8, 228/6.7=7, 2.2/2292=3, 6.4/2293=2...(6) QE PHE 60 - HB3 ASP 244 OK 14 60 - 24 - ~108=5, 2003/6.7=3, 276/7.8=2, 153/1.8=2...(9) QE TYR 59 - HB3 ASP 44 OK 14 66 - 22 - 281/7.1=7, 228/7.1=6, 2.2/2292=3, 6.4/2293=2...(6) QE PHE 60 - HB3 ASP 44 OK 13 60 - 22 - ~108=4, 2003/7.1=2, 2.2/109=2, 153/1.8=2...(8) Peak 2296 from c13no.peaks (8.30, 0.74, 25.12 ppm; 5.31 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HE1 HIS 75 - QD2 LEU 79 Peak 2297 from c13no.peaks (1.35, 0.74, 25.14 ppm; 3.77 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HG LEU 79 - QD2 LEU 79 Peak 2298 from c13no.peaks (1.42, 1.42, 19.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QB ALA 39 + QB ALA 39 OK 100 100 - 100 * QB ALA 55 + QB ALA 55 OK 59 59 - 100 Peak 2299 from c13no.peaks (4.63, 1.41, 19.55 ppm; 4.37 A): 0 out of 4 assignments used, low quality = 0.36: HA ASP 44 - QB ALA 39 OK 20 88 - 23 - 3.0/2303=9, 7.2/2400=4, 1613/7.4=3, 506/8.5=3...(7) HA ASP 44 - QB ALA 239 OK 19 88 - 22 - 3.0/2303=9, 7.2/2400=4, 506/8.0=2, 1613/7.6=2...(7) HA ASP 44 - QB ALA 55 lone 1 41 - 1 - HA ASP 44 - QB ALA 255 lone 1 41 - 1 - Peak 2302 from c13no.peaks (3.18, 1.41, 19.55 ppm; 4.50 A): 0 out of 16 assignments used, low quality = 0.23: HD3 ARG 78 - QB ALA 239 OK 12 52 - 24 - 1.8/2304=13, 6.2/578=3, 1736=2, ~2050=2...(6) HD3 ARG 78 - QB ALA 39 OK 12 52 - 24 - 1.8/2304=13, 6.2/578=3, 1736=2, ~2050=1...(6) HD3 PRO 46 - QB ALA 39 poor 7 61 - 12 - 6.9/2299=6, 7.6/2303=2 HD3 PRO 46 - QB ALA 239 poor 7 61 - 11 - 6.9/2299=6, 7.6/2303=2 HD3 ARG 78 - QB ALA 55 poor 3 21 - 15 - 1.8/2304=4, ~1459=1, 1460/2.1=1, 1736=1 HD3 ARG 78 - QB ALA 255 poor 3 21 - 15 - 1.8/2304=4, ~1459=1, 1460/2.1=1, 1736=1 HD3 ARG 58 - QB ALA 39 lone 1 88 - 1 - HD3 ARG 58 - QB ALA 239 lone 1 88 - 1 - HD3 ARG 94 - QB ALA 239 lone 1 63 - 2 - HD3 ARG 94 - QB ALA 39 lone 1 63 - 2 - HD3 PRO 46 - QB ALA 55 lone 1 26 - 3 - HD3 ARG 94 - QB ALA 55 lone 1 27 - 2 - HD3 ARG 58 - QB ALA 255 lone 0 40 - 1 - HD3 ARG 58 - QB ALA 55 lone 0 40 - 1 - HD3 PRO 46 - QB ALA 255 lone 0 26 - 2 - HD3 ARG 94 - QB ALA 255 lone 0 27 - 2 - Peak 2303 from c13no.peaks (8.30, 1.42, 19.55 ppm; 3.44 A): 0 out of 12 assignments used, low quality = 0.28: H ASP 44 - QB ALA 39 OK 16 99 - 16 - 3.0/2299=8, 5.6/2400=3, 845/2.1=2 H ASP 44 - QB ALA 239 OK 15 99 - 15 - 3.0/2299=7, 5.6/2400=3, 845/2.1=2 H LYS 77 - QB ALA 39 lone 4 100 - 4 - HE1 HIS 75 - QB ALA 239 lone 4 99 - 4 - 44=3 HE1 HIS 75 - QB ALA 39 lone 4 99 - 4 - 44=3 H LYS 77 - QB ALA 239 lone 4 100 - 4 - H LYS 77 - QB ALA 55 lone 2 61 - 2 - H LYS 77 - QB ALA 255 lone 2 61 - 2 - ! HE1 HIS 75 - QB ALA 55 lone 1 58 - 2 - 44=1 HE1 HIS 75 - QB ALA 255 lone 1 58 - 2 - 44=1 H ASP 44 - QB ALA 55 lone 0 59 - 1 - H ASP 44 - QB ALA 255 lone 0 59 - 1 - Peak 2304 from c13no.peaks (3.47, 1.41, 19.55 ppm; 4.84 A): 0 out of 4 assignments used, low quality = 0.34: HD2 ARG 78 - QB ALA 239 OK 19 78 - 24 - 1.8/2302=10, 6.2/578=3, 1732=3, ~2050=2...(6) HD2 ARG 78 - QB ALA 39 OK 19 78 - 24 - 1.8/2302=10, 6.2/578=3, 1732=3, ~2050=2...(6) HD2 ARG 78 - QB ALA 255 poor 6 35 - 17 - 1.8/2302=3, 1733/5.7=2, 1459/2.1=2, 1732=2...(7) HD2 ARG 78 - QB ALA 55 poor 6 35 - 17 - 1.8/2302=3, 1459/2.1=2, 1733/5.7=2, 1732=2...(7) Peak 2305 from c13no.peaks (7.93, 4.14, 68.54 ppm; 3.66 A): 2 out of 10 assignments used, quality = 0.56: * H THR 64 + HB THR 64 OK 45 55 - 81 - 4.0=74, 242/2.1=11, 4.6/2037=7, 3.6/2179=3...(8) H THR 64 + HB THR 264 OK 21 55 - 37 - 3.0/810=6, 242/2.1=5, 4.6/2037=5, 415/4.6=5...(12) H PHE 70 - HB THR 264 poor 8 68 - 12 - 1893/3.0=2, 4.6/2170=2, 4.5/2414=1, 415/4.6=1...(6) H PHE 70 - HB THR 64 poor 8 68 - 11 - 1893/3.0=2, 4.6/2170=2, 4.5/2414=1, 415/4.7=1...(6) H GLN 81 - HB THR 64 lone 6 85 - 7 - 1893/3.0=1 H GLN 81 - HB THR 264 lone 6 85 - 7 - 1893/3.0=1 H GLY 49 - HB THR 264 lone 4 63 - 7 - 1893/3.0=1 H GLY 49 - HB THR 64 lone 4 63 - 6 - 1893/3.0=1 H ALA 57 - HB THR 264 lone 2 50 - 3 - H ALA 57 - HB THR 64 lone 1 50 - 2 - Peak 2307 from c13no.peaks (8.99, 1.91, 32.48 ppm; 4.58 A): 2 out of 8 assignments used, quality = 1.00: * H LYS 73 + HB3 LYS 73 OK 99 99 - 100 - 3.7=100 H LYS 73 + HB3 LYS 273 OK 67 99 - 68 - 404/1.8=15, 2283/3.0=12, 408/2.9=11, 1526=10...(18) H LYS 73 - HB3 LYS 276 OK 20 94 - 22 - 3.0/1440=4, 408/2.9=3, 1526=3, ~2682=2...(8) H LYS 73 - HB3 LYS 76 OK 17 94 - 18 - 3.0/1440=3, 408/3.0=2, 1526=2, 4.6/2308=2...(7) H LYS 73 - HB3 LYS 280 lone 6 84 - 7 - H LYS 73 - HB2 LYS 280 lone 6 84 - 7 - H LYS 73 - HB2 LYS 80 lone 6 84 - 7 - H LYS 73 - HB3 LYS 80 lone 6 84 - 7 - Peak 2308 from c13no.peaks (8.50, 1.91, 32.48 ppm; 3.82 A): 4 out of 24 assignments used, quality = 0.95: * H ASP 74 + HB3 LYS 73 OK 86 99 - 86 - 4.2=76, 3.6/1440=12, 1521/3.7=11, 310/2.9=6...(11) H ASP 74 + HB3 LYS 273 OK 40 99 - 41 - 1521/4.1=7, 302=6, 318/3.0=5, 3.6/1440=5...(14) H ASP 74 + HB3 LYS 276 OK 21 94 - 23 - 302=3, 3.6/1440=2, 310/2.9=2, 522/7.2=2...(12) H ASP 74 + HB3 LYS 76 OK 20 94 - 21 - 522/7.1=4, 302=3, 3.6/1440=2, 310/3.0=2...(9) H PHE 60 - HB3 LYS 73 lone 7 94 - 7 - 1521/3.7=2, 318/3.0=1 H PHE 60 - HB3 LYS 273 lone 7 94 - 7 - 1521/4.1=2, 318/3.0=1 H ASN 38 - HB2 LYS 80 lone 5 84 - 7 - 4.1/643=3, 3.6/638=2 H ASN 38 - HB3 LYS 80 lone 5 84 - 7 - 4.1/643=3, 3.6/638=2 H ASN 38 - HB2 LYS 280 lone 5 84 - 7 - 4.1/643=3, 3.6/638=2 H ASN 38 - HB3 LYS 280 lone 5 84 - 7 - 4.1/643=3, 3.6/638=2 H ASN 38 - HB3 LYS 73 lone 5 99 - 5 - 409/3.7=1 H ASN 38 - HB3 LYS 273 lone 4 99 - 4 - 409/4.1=1 H ASP 74 - HB3 LYS 280 lone 4 84 - 4 - H ASP 74 - HB2 LYS 280 lone 4 84 - 4 - H ASP 74 - HB2 LYS 80 lone 4 84 - 4 - H ASP 74 - HB3 LYS 80 lone 4 84 - 4 - H PHE 60 - HB3 LYS 76 lone 3 88 - 3 - H PHE 60 - HB3 LYS 276 lone 2 88 - 3 - H ASN 38 - HB3 LYS 76 lone 1 94 - 1 - H ASN 38 - HB3 LYS 276 lone 1 94 - 1 - H PHE 60 - HB2 LYS 280 lone 1 77 - 1 - H PHE 60 - HB3 LYS 280 lone 1 77 - 1 - H PHE 60 - HB2 LYS 80 lone 1 77 - 1 - H PHE 60 - HB3 LYS 80 lone 1 77 - 1 - Peak 2309 from c13no.peaks (8.99, 1.95, 32.48 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 73 + HB2 LYS 73 OK 99 99 - 100 - 3.7=100 H LYS 73 + HB2 LYS 273 OK 65 99 - 65 - 404=17, 2283/3.0=11, 408/2.9=11, 3.0/2310=10...(16) Peak 2310 from c13no.peaks (1.95, 4.03, 59.78 ppm; 3.14 A): 1 out of 8 assignments used, quality = 0.99: * HB2 LYS 73 + HA LYS 73 OK 99 99 - 100 - 3.0=100 HB2 LYS 73 - HA LYS 273 OK 36 99 - 37 - 404/3.0=6, 2.9/2282=5, 1.8/639=5, 3.7/405=4...(13) HB3 ARG 78 - HA LYS 273 lone 7 94 - 7 - 3.0/2187=2, 3.9/775=1, 7.6/2187=1 HB3 ARG 78 - HA LYS 73 lone 6 94 - 7 - 3.0/2187=2, 3.9/775=1 HG2 PRO 43 - HA LYS 73 lone 1 98 - 1 - HG2 PRO 43 - HA LYS 273 lone 1 98 - 1 - HG3 PRO 46 - HA LYS 273 lone 0 30 - 0 - HG3 PRO 46 - HA LYS 73 lone 0 30 - 0 - Peak 2311 from c13no.peaks (7.54, 4.03, 59.35 ppm; 4.31 A): 2 out of 8 assignments used, quality = 0.98: * H ARG 78 + HA LYS 77 OK 95 95 - 100 - 3.6=100 H ARG 78 + HA LYS 277 OK 60 95 - 63 - 775=10, 826/3.0=9, 5.0/2692=7, 4.7/2265=7...(25) H HIS 75 - HA LYS 277 OK 32 74 - 43 - 4.6/2312=11, 826/3.0=7, 1280/6.1=4, 4.0/203=4...(15) H HIS 75 - HA LYS 77 OK 26 74 - 35 - 4.6/2312=10, 826/3.0=6, 4.0/203=3, 4.5/318=2...(12) QE PHE 70 - HA LYS 277 poor 10 79 - 13 - 2694/4.0=5, 135/3.0=3, ~169=1 QE PHE 70 - HA LYS 77 poor 10 79 - 12 - 2694/4.1=4, 135/3.0=3, ~169=1 HE21 GLN 81 - HA LYS 277 lone 4 99 - 4 - HE21 GLN 81 - HA LYS 77 lone 4 99 - 4 - Peak 2312 from c13no.peaks (7.64, 4.03, 59.35 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.92: H LYS 76 + HA LYS 277 OK 74 99 - 75 - 827/3.0=19, 1537=16, 1961/5.4=8, 4.7/2265=7...(31) H LYS 76 + HA LYS 77 OK 69 99 - 69 - 6.5=30, 827/3.0=19, 614/3.6=6, 1925/6.8=6...(18) Peak 2313 from c13no.peaks (4.30, 4.30, 52.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 39 + HA ALA 39 OK 100 100 - 100 Peak 2314 from c13no.peaks (1.44, 4.30, 52.87 ppm; 2.73 A): 1 out of 14 assignments used, quality = 0.94: * QB ALA 39 + HA ALA 39 OK 94 94 - 100 - 2.1=100 QB ALA 39 - HA ALA 239 OK 24 94 - 25 - 152=4, 1561/3.0=3, 3.6/2315=3, 2.9/2316=3...(12) HG2 ARG 78 - HA ALA 239 lone 9 100 - 9 - ~2304=2, ~2302=1 HG2 ARG 78 - HA ALA 39 lone 9 100 - 9 - ~2304=2, ~2302=1 HB3 ARG 52 - HA ALA 239 lone 6 100 - 6 - 1868/5.4=3 HB3 ARG 52 - HA ALA 39 lone 6 100 - 6 - 1868/5.3=3 HG2 LYS 77 - HA ALA 239 lone 4 96 - 4 - 1931/5.4=1 HB2 LEU 79 - HA ALA 239 lone 3 97 - 3 - HB2 LEU 79 - HA ALA 39 lone 3 97 - 3 - HG2 LYS 77 - HA ALA 39 lone 3 96 - 3 - 1931/5.4=1 QB ALA 55 - HA ALA 239 lone 3 99 - 3 - QB ALA 55 - HA ALA 39 lone 3 99 - 3 - QB ALA 92 - HA ALA 239 lone 1 76 - 1 - QB ALA 92 - HA ALA 39 lone 1 76 - 1 - Peak 2315 from c13no.peaks (8.22, 4.30, 52.87 ppm; 3.00 A): 2 out of 10 assignments used, quality = 0.72: * H GLU 40 + HA ALA 39 OK 64 87 - 74 - 3.6=59, 1562/2.1=12, 276/3.0=9, 271/5.4=3...(11) H GLU 40 + HA ALA 239 OK 21 87 - 25 - 276/3.0=5, 1562/2.1=5, 271=3, 3.6/2314=3...(6) H TYR 101 - HA ALA 39 lone 7 100 - 7 - 87/5.3=2, 1562/2.1=1, 38/3.0=1 H TYR 101 - HA ALA 239 lone 7 100 - 7 - 87/5.4=2, 1562/2.1=1, 38/3.0=1 H GLU 85 - HA ALA 39 lone 3 100 - 3 - H GLU 85 - HA ALA 239 lone 3 100 - 3 - H GLU 93 - HA ALA 239 lone 2 100 - 2 - H GLU 93 - HA ALA 39 lone 2 100 - 2 - H ALA 92 - HA ALA 39 lone 1 57 - 1 - H ALA 92 - HA ALA 239 lone 1 57 - 1 - Peak 2316 from c13no.peaks (7.86, 4.30, 52.87 ppm; 4.07 A): 2 out of 8 assignments used, quality = 1.00: H ALA 39 + HA ALA 39 OK 100 100 - 100 - 3.0=100 H ALA 39 + HA ALA 239 OK 51 100 - 51 - 276/3.6=9, 35/2.1=8, 33=8, 2.9/2314=6...(16) H LEU 82 - HA ALA 239 OK 15 92 - 16 - 3.9/1676=5, 3.9/1677=4, 276/3.6=2, 1561/2.1=1 H LEU 82 - HA ALA 39 OK 15 92 - 16 - 3.9/1676=5, 3.9/1677=4, 276/3.6=2, 536=1 H SER 83 - HA ALA 239 poor 10 93 - 11 - 4.6/1676=4, 4.6/1677=3 H SER 83 - HA ALA 39 poor 10 93 - 11 - 4.6/1676=4, 4.6/1677=3 H LEU 79 - HA ALA 239 poor 8 63 - 13 - 578/2.1=4, 1292/3.6=2, 5.2/2314=1, ~2401=1 H LEU 79 - HA ALA 39 poor 8 63 - 13 - 578/2.1=4, 1292/3.6=2, 5.2/2314=1, ~2401=1 Peak 2317 from c13no.peaks (7.89, 4.30, 52.87 ppm; 4.04 A): 6 out of 10 assignments used, quality = 0.89: * H ALA 39 + HA ALA 39 OK 65 65 - 100 - 3.0=100 H ALA 39 + HA ALA 239 OK 30 65 - 46 - 1561/2.1=8, 276/3.6=7, 2.9/2314=6, 33=5...(15) H THR 64 + HA ALA 39 OK 21 92 - 23 - 248=7, 4.0/2552=4, 4.6/418=4, 1561/2.1=2...(9) H THR 64 + HA ALA 239 OK 21 92 - 23 - 248=7, 4.0/2552=4, 4.6/418=4, 1561/2.1=2...(9) H LEU 82 + HA ALA 239 OK 17 97 - 17 - 3.9/1676=5, 3.9/1677=4, 1561/2.1=2, 276/3.6=1 H LEU 82 + HA ALA 39 OK 17 97 - 17 - 3.9/1676=4, 3.9/1677=4, 1561/2.1=2, 536=1 H PHE 70 - HA ALA 239 lone 3 83 - 4 - 248=1 H PHE 70 - HA ALA 39 lone 3 83 - 4 - 248=1 H GLY 49 - HA ALA 39 lone 3 87 - 4 - ~2400=2 H GLY 49 - HA ALA 239 lone 3 87 - 3 - ~2400=1 Peak 2318 from c13no.peaks (8.26, 4.30, 52.87 ppm; 3.01 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2325 from c13no.peaks (7.77, 1.44, 19.55 ppm; 4.10 A): 0 out of 4 assignments used, low quality = 0.00: H VAL 84 - QB ALA 255 lone 3 42 - 6 - 2424/4.8=3, 1498/2.1=1, 561/6.7=1 H VAL 84 - QB ALA 55 lone 3 42 - 6 - 2424/5.0=3, 1498/2.1=1, 561/6.4=1 H VAL 84 - QB ALA 39 lone 2 72 - 2 - H VAL 84 - QB ALA 239 lone 2 72 - 2 - Peak 2326 from c13no.peaks (1.44, 1.44, 19.55 ppm; diagonal): 2 out of 2 assignments used, quality = 0.93: * QB ALA 39 + QB ALA 39 OK 83 83 - 100 QB ALA 55 + QB ALA 55 OK 57 57 - 100 Peak 2327 from c13no.peaks (2.80, 1.44, 19.55 ppm; 3.82 A): 6 out of 12 assignments used, quality = 0.73: HB3 ASN 38 + QB ALA 39 OK 36 74 - 49 - 5.8=28, 37/2.9=13, 338/5.8=6, ~2496=5...(6) HB3 ASN 38 + QB ALA 239 OK 25 74 - 35 - 37/2.9=7, 4.4/1561=4, 1782/4.9=4, 338/5.8=4...(12) * HB2 ASP 36 + QB ALA 39 OK 16 78 - 20 - 1753=6, 1.8/1754=5, 4.2/122=4, 37/2.9=2 HB2 ASP 36 + QB ALA 239 OK 15 78 - 20 - 1753=6, 1.8/1754=5, 4.2/122=3, 37/2.9=2 HB3 CYS 53 + QB ALA 55 OK 11 38 - 30 - 8.2=10, ~802=6, 2253/3.6=6, 4.2/398=4...(8) HB3 CYS 53 + QB ALA 255 OK 11 38 - 28 - 2253/3.6=6, ~802=6, 4.2/398=3, 2244/7.2=2...(11) HB3 CYS 53 - QB ALA 39 lone 3 65 - 5 - HB3 CYS 53 - QB ALA 239 lone 3 65 - 5 - HB2 ASP 36 - QB ALA 255 lone 3 47 - 6 - 1.8/1754=2, 1753=2 HB2 ASP 36 - QB ALA 55 lone 3 47 - 6 - 1.8/1754=2, 1753=2 HB3 ASN 38 - QB ALA 255 lone 1 44 - 2 - HB3 ASN 38 - QB ALA 55 lone 1 44 - 2 - Peak 2328 from c13no.peaks (8.26, 1.90, 29.57 ppm; 4.23 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H GLU 85 - HB3 GLU 85 Peak 2329 from c13no.peaks (1.91, 1.90, 29.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 85 + HB3 GLU 85 OK 99 99 - 100 HB2 ARG 78 + HB2 ARG 78 OK 76 76 - 100 Peak 2331 from c13no.peaks (4.60, 1.90, 29.57 ppm; 4.23 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 85 + HB3 GLU 85 OK 100 100 - 100 - 3.0=100 HA GLU 85 + HB3 GLU 285 OK 55 100 - 56 - 1543/1.8=11, 3.0/900=9, 347/3.0=8, 902/4.0=6...(16) HA TYR 87 - HB3 GLU 85 OK 30 98 - 31 - 8.1=14, 2332/1.8=6, ~252=3, 76/8.7=3...(8) HA TYR 87 - HB3 GLU 285 OK 15 98 - 15 - 2332/1.8=4, ~1813=2, ~252=2, 252/6.7=2...(8) HA GLU 85 - HB2 ARG 78 OK 12 94 - 13 - ~1457=3, 337/3.0=2, 3.9/2197=2, ~1729=1 HA GLU 85 - HB2 ARG 278 OK 12 94 - 13 - ~1457=3, 337/2.9=2, 3.9/2197=2, ~1729=1 HA TYR 87 - HB2 ARG 278 lone 3 91 - 3 - HA TYR 87 - HB2 ARG 78 lone 2 91 - 3 - Peak 2332 from c13no.peaks (4.60, 2.03, 29.57 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 85 + HB2 GLU 85 OK 100 100 - 100 - 3.0=100 HA GLU 85 + HB2 GLU 285 OK 55 100 - 55 - 1544/1.8=11, 337=10, 347/3.0=8, 3.0/2192=7...(17) HA TYR 87 - HB2 GLU 85 OK 32 98 - 33 - 8.1=13, 1544/1.8=5, 3.6/331=4, ~252=3...(9) HA TYR 87 - HB2 GLU 285 OK 20 98 - 20 - 3.6/331=4, 1544/1.8=3, 3.0/1813=2, ~252=2...(11) Peak 2334 from c13no.peaks (7.85, 1.89, 29.57 ppm; 4.61 A): 2 out of 20 assignments used, quality = 0.94: * H LEU 79 + HB2 ARG 78 OK 87 87 - 99 - 4.6=98, 1558/3.9=13, 582/3.0=8, 577/7.3=5...(17) H LEU 79 + HB2 ARG 278 OK 53 87 - 61 - 1558/4.0=10, 1519=6, 582/2.9=6, 4.6/2193=5...(22) H LEU 79 - HB3 GLU 85 OK 21 82 - 25 - 2337/1.8=11, 1292/4.0=4, 4.6/2193=2, 6.2/2195=2...(8) H LEU 79 - HB3 GLU 285 OK 21 82 - 25 - 2337/1.8=11, 1292/4.0=4, 4.6/2193=2, 6.2/2195=2...(8) H ALA 39 - HB2 ARG 278 OK 13 97 - 13 - 35/2.9=2, 4.6/272=2, ~2050=1, ~2314=1 H ALA 39 - HB2 ARG 78 OK 13 97 - 13 - 35/3.0=2, 4.6/272=2, ~2050=1, ~2314=1 H SER 83 - HB2 ARG 78 OK 13 99 - 13 - 670/3.0=2, 2169/6.4=2, 671/7.0=2, 1244/3.9=1 H SER 83 - HB2 ARG 278 OK 12 99 - 12 - 2169/6.0=2, 670/3.0=2, 671/7.4=1, 1244/4.0=1 H SER 83 - HB3 GLU 85 OK 11 96 - 11 - 7.3/900=6, 2337/1.8=4 H SER 83 - HB3 GLU 285 OK 10 96 - 11 - 2337/1.8=4, 7.3/900=3, 665/8.9=2, 666/8.8=1 H LEU 82 - HB2 ARG 78 poor 8 67 - 12 - 1497/6.4=3, 534/7.0=1, 538/3.0=1 H LEU 82 - HB2 ARG 278 poor 8 67 - 12 - 1497/6.0=4, 534/7.4=1, 538/3.0=1 H ALA 39 - HB3 GLU 285 lone 6 93 - 6 - 2337/1.8=2 H ALA 39 - HB3 GLU 85 lone 6 93 - 6 - 2337/1.8=2 H LEU 82 - HB3 GLU 285 lone 4 62 - 6 - 2337/1.8=2 H LEU 82 - HB3 GLU 85 lone 4 62 - 6 - 2337/1.8=2, 2218/8.9=1 H SER 72 - HB2 ARG 78 lone 4 69 - 5 - 1244/3.9=1 H SER 72 - HB2 ARG 278 lone 4 69 - 5 - 1244/4.0=1 H SER 72 - HB3 GLU 285 lone 1 64 - 2 - H SER 72 - HB3 GLU 85 lone 1 64 - 2 - Peak 2336 from c13no.peaks (7.54, 2.02, 29.57 ppm; 4.08 A): 2 out of 8 assignments used, quality = 0.50: H ARG 78 + HB2 GLU 85 OK 29 96 - 31 - 3.0/1457=8, 4.6/2337=5, 6.3/1463=4, 767=4...(9) H ARG 78 + HB2 GLU 285 OK 29 96 - 30 - 3.0/1457=8, 4.6/2337=5, 6.3/1463=4, 767=4...(9) H HIS 75 - HB2 GLU 285 lone 4 75 - 6 - 2.9/2570=2 H HIS 75 - HB2 GLU 85 lone 4 75 - 6 - 2.9/2570=2 HE21 GLN 81 - HB2 GLU 85 lone 3 99 - 3 - HE21 GLN 81 - HB2 GLU 285 lone 3 99 - 3 - QE PHE 70 - HB2 GLU 85 lone 1 80 - 1 - QE PHE 70 - HB2 GLU 285 lone 1 80 - 1 - Reference assignment not found: H ARG 78 - HB3 ARG 78 Peak 2337 from c13no.peaks (7.85, 2.02, 29.57 ppm; 4.64 A): 4 out of 10 assignments used, quality = 0.67: H LEU 79 + HB2 GLU 85 OK 35 88 - 40 - 4.6/2336=10, 3.6/1457=8, 6.2/1463=6, 582=5...(10) H LEU 79 + HB2 GLU 285 OK 34 88 - 39 - 4.6/2336=10, 3.6/1457=8, 6.2/1463=6, 582=5...(10) H SER 83 + HB2 GLU 85 OK 13 100 - 13 - 7.3/2192=5, 6.4/104=4, 2334/1.8=1 H SER 83 + HB2 GLU 285 OK 11 100 - 11 - 7.3/2192=2, 665/8.9=2, 6.4/104=2, 666/8.8=2 H ALA 39 - HB2 GLU 285 lone 6 97 - 6 - H LEU 82 - HB2 GLU 85 lone 6 67 - 8 - 3.6/1457=2, 7.0/551=1, 6.9/1457=1, 2218/8.9=1 H ALA 39 - HB2 GLU 85 lone 6 97 - 6 - H LEU 82 - HB2 GLU 285 lone 6 67 - 8 - 3.6/1457=2, 7.0/551=1, 6.9/1457=1 H SER 72 - HB2 GLU 85 lone 2 70 - 3 - 5.2/770=2 H SER 72 - HB2 GLU 285 lone 2 70 - 3 - 5.2/770=2 Reference assignment not found: H LEU 79 - HB3 ARG 78 Peak 2338 from c13no.peaks (7.61, 1.71, 29.28 ppm; 4.73 A): 4 out of 18 assignments used, quality = 0.93: * H LYS 80 + HD3 LYS 80 OK 81 97 - 83 - 5.9=51, 543/1.8=16, 3.0/218=14, 2206/3.0=10...(16) H LYS 80 + HD3 LYS 280 OK 53 97 - 55 - 543/1.8=10, 2204/5.1=8, 3.0/218=7, 2206/3.0=7...(14) H HIS 69 + HD3 LYS 67 OK 16 51 - 31 - 3.6/1885=7, 851/6.2=6, 1653/7.9=4, 6.8/1234=4...(10) H HIS 69 + HD3 LYS 267 OK 14 51 - 28 - 3.6/1885=5, 851/6.2=5, 1653/8.1=3, 1910/8.6=3...(10) H LYS 80 - HD3 LYS 277 poor 10 53 - 18 - 547/5.3=7, 577/8.9=3, 544/3.0=3, 540/3.9=2 H LYS 80 - HD3 LYS 67 poor 9 76 - 11 - 3.0/218=1, 1653/7.9=1, 851/6.2=1, 1910/8.6=1 H LYS 80 - HD3 LYS 267 poor 9 76 - 11 - 3.0/218=1, 1653/8.1=1 H LYS 80 - HD3 LYS 77 poor 8 53 - 15 - 547/5.3=6, 544/3.0=3, 540/3.7=2, 541/7.9=1 H LYS 76 - HD3 LYS 277 poor 7 28 - 23 - 827/6.2=6, 2417/5.3=5, 6.5/2691=3, 614/5.9=2...(7) H LYS 76 - HD3 LYS 280 poor 6 59 - 11 - 2203/8.6=1, 2168/8.0=1 H LYS 76 - HD3 LYS 80 poor 6 59 - 10 - 2203/8.6=1 H HIS 69 - HD3 LYS 80 lone 6 70 - 8 - ~868=1 H HIS 69 - HD3 LYS 280 lone 6 70 - 8 - ~868=1 H LYS 76 - HD3 LYS 77 poor 5 28 - 19 - 6.5/2691=6, 827/6.4=6, 614/6.2=2, 607/3.7=2 H LYS 76 - HD3 LYS 267 lone 2 42 - 4 - H LYS 76 - HD3 LYS 67 lone 2 42 - 4 - H HIS 69 - HD3 LYS 277 lone 1 34 - 2 - H HIS 69 - HD3 LYS 77 lone 1 34 - 2 - Peak 2339 from c13no.peaks (1.46, 4.24, 57.41 ppm; 3.55 A): 0 out of 40 assignments used, low quality = 0.40: QB ALA 92 - HA ARG 94 OK 24 71 - 33 - 7.5=10, 297/6.2=6, 178/3.0=5, ~172=4...(9) QB ALA 96 - HA ARG 94 OK 12 59 - 21 - 7.3=11, 5.2/55=5, 178/3.0=3, 3.6/2421=2 ! QB ALA 92 - HA GLN 89 OK 10 93 - 11 - 8.6/2340=3, 2.9/2421=2, 5.7/2421=2 QB ALA 92 - HA ARG 294 lone 5 71 - 8 - 178/2.9=2, ~172=1 HB3 ARG 52 - HA ARG 294 lone 5 54 - 9 - 56/3.6=4, 1.8/266=2, ~177=1 HG2 LYS 80 - HA ARG 294 lone 4 65 - 7 - 870/3.0=1, 4.8/2422=1 HG2 LYS 80 - HA ARG 94 lone 4 65 - 7 - 870/3.0=1, 4.8/2422=1 HB3 ARG 52 - HA ARG 94 lone 4 54 - 8 - 56/3.6=4, 1.8/266=2, ~177=1 HB2 LEU 79 - HA ARG 294 lone 4 67 - 6 - ~177=2, 1.8/266=1, 56/3.6=1 HB2 LEU 79 - HA ARG 94 lone 4 67 - 6 - ~177=2, 1.8/266=1 HG2 LYS 80 - HA GLN 289 lone 4 88 - 4 - 4.8/2422=1, 868=1 HG3 LYS 80 - HA ARG 294 lone 4 59 - 7 - 4.8/2422=1, 870/3.0=1 HG3 LYS 80 - HA ARG 94 lone 4 59 - 7 - 4.8/2422=1, 870/3.0=1 HG2 LYS 80 - HA GLN 89 lone 4 88 - 4 - 4.8/2422=1, 868=1 HG3 LYS 80 - HA GLN 289 lone 4 81 - 4 - 4.8/2422=1, 868=1 HG3 LYS 80 - HA GLN 89 lone 3 81 - 4 - 4.8/2422=1 QB ALA 92 - HA GLN 289 lone 3 93 - 4 - HG3 LYS 67 - HA ARG 94 lone 3 59 - 5 - 5.0/2422=2 HG3 LYS 67 - HA ARG 294 lone 3 59 - 5 - 5.0/2422=2, 1.8/266=1 HD2 LYS 80 - HA GLN 289 lone 2 71 - 3 - HD2 LYS 80 - HA GLN 89 lone 2 71 - 3 - HD2 LYS 80 - HA ARG 294 lone 2 50 - 4 - HD2 LYS 80 - HA ARG 94 lone 2 50 - 4 - QB ALA 55 - HA ARG 294 lone 1 39 - 4 - QB ALA 55 - HA ARG 94 lone 1 39 - 3 - HG2 ARG 78 - HA ARG 294 lone 1 47 - 3 - HG2 ARG 78 - HA GLN 289 lone 1 66 - 2 - HG2 ARG 78 - HA ARG 94 lone 1 47 - 3 - HG2 ARG 78 - HA GLN 89 lone 1 66 - 2 - QB ALA 96 - HA ARG 294 lone 1 59 - 2 - HB2 LEU 79 - HA GLN 289 lone 1 90 - 1 - HB2 LEU 79 - HA GLN 89 lone 1 90 - 1 - HB3 ARG 52 - HA GLN 289 lone 1 75 - 1 - HG3 LYS 67 - HA GLN 89 lone 1 81 - 1 - HG3 LYS 67 - HA GLN 289 lone 1 81 - 1 - HB3 ARG 52 - HA GLN 89 lone 1 75 - 1 - QB ALA 55 - HA GLN 289 lone 1 57 - 1 - QB ALA 55 - HA GLN 89 lone 1 57 - 1 - QB ALA 96 - HA GLN 89 lone 1 81 - 1 - QB ALA 96 - HA GLN 289 lone 0 81 - 1 - Peak 2340 from c13no.peaks (8.50, 4.24, 57.41 ppm; 3.42 A): 1 out of 16 assignments used, quality = 0.58: H GLU 90 + HA GLN 89 OK 58 64 - 91 - 3.6=88, 1859/3.0=10, 5.2/263=4, 5.2/263=4...(7) H GLU 90 - HA GLN 289 poor 7 64 - 11 - 1859/3.0=2, 4.6/63=2, 4.7/2432=2, 5.2/263=1 H GLU 90 - HA ARG 94 poor 5 45 - 11 - 203=2, 2419/5.4=2, 203/7.9=1, 204/6.8=1 H ASN 38 - HA ARG 94 lone 4 66 - 6 - 2419/5.4=2, 2352/6.1=2 H ASN 38 - HA ARG 294 lone 4 66 - 6 - 2419/5.3=2, 2352/6.2=2 H GLU 90 - HA ARG 294 lone 3 45 - 6 - 203=1 H ASP 74 - HA ARG 94 lone 3 69 - 4 - 2419/5.4=1, 2352/6.1=1 H ASP 74 - HA ARG 294 lone 3 69 - 4 - 2419/5.3=1, 2352/6.2=1 H ASP 74 - HA GLN 89 lone 1 92 - 1 - H ASP 74 - HA GLN 289 lone 1 92 - 1 - H PHE 60 - HA ARG 94 lone 1 52 - 1 - H PHE 60 - HA ARG 294 lone 1 52 - 1 - H ASN 38 - HA GLN 89 lone 1 89 - 1 - H ASN 38 - HA GLN 289 lone 1 89 - 1 - H PHE 60 - HA GLN 89 lone 0 73 - 1 - H PHE 60 - HA GLN 289 lone 0 73 - 1 - Peak 2341 from c13no.peaks (4.23, 4.24, 57.41 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: * HA GLN 89 + HA GLN 89 OK 94 94 - 100 HA ARG 94 + HA ARG 94 OK 59 59 - 100 Peak 2342 from c13no.peaks (7.28, 3.25, 30.89 ppm; 5.28 A): 4 out of 8 assignments used, quality = 0.74: * H ARG 58 + HB3 CYS 56 OK 44 56 - 78 - 7.6=33, 656/1.8=16, 470/4.4=14, 653/6.2=11...(14) H ARG 58 + HB3 CYS 256 OK 41 56 - 73 - 656/1.8=16, 4.7/2010=12, 4.6/2009=12, 470/4.7=11...(16) H LEU 50 + HB3 CYS 256 OK 12 81 - 15 - 470/4.7=4, 602/5.6=2, 2147/5.7=2, 595/5.8=1 H LEU 50 + HB3 CYS 56 OK 11 81 - 14 - 470/4.4=4, 602/5.8=2, 2147/5.5=1, 595/6.0=1 HZ PHE 41 - HB3 CYS 56 poor 9 75 - 12 - 143=8, 470/4.4=1 HZ PHE 41 - HB3 CYS 256 poor 9 75 - 12 - 143=8, 470/4.7=1 QE PHE 41 - HB3 CYS 56 poor 8 71 - 11 - 2.2/143=7 QE PHE 41 - HB3 CYS 256 poor 7 71 - 10 - 2.2/143=7 Peak 2343 from c13no.peaks (7.28, 2.65, 30.78 ppm; 5.19 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H ARG 58 - HB2 CYS 56 Peak 2344 from c13no.peaks (4.27, 1.78, 42.90 ppm; 3.96 A): 2 out of 10 assignments used, quality = 0.55: * HA LEU 82 + HB3 LEU 82 OK 42 42 - 100 - 3.0=100 HA LEU 82 + HB3 LEU 282 OK 23 42 - 55 - 2527/3.1=9, 3.0/1685=8, 3.0/1362=6, ~1684=6...(16) HA GLU 40 - HB3 LEU 282 lone 3 36 - 8 - 5.4/1677=3, 536/4.0=1 HA GLU 40 - HB3 LEU 82 lone 3 36 - 8 - 5.4/1677=3, 536/3.9=1 HA VAL 102 - HB3 LEU 282 lone 3 46 - 5 - HA VAL 102 - HB3 LEU 82 lone 3 46 - 5 - HA PRO 43 - HB3 LEU 82 lone 2 54 - 3 - HA PRO 43 - HB3 LEU 282 lone 2 54 - 3 - HA HIS 69 - HB3 LEU 82 lone 1 33 - 2 - HA HIS 69 - HB3 LEU 282 lone 0 33 - 1 - Peak 2345 from c13no.peaks (2.32, 1.99, 32.36 ppm; 2.48 A): 4 out of 8 assignments used, quality = 0.83: * HB2 PRO 37 + HB3 PRO 37 OK 74 74 - 100 - 1.8=100 HB2 PRO 37 + HB3 PRO 237 OK 18 74 - 25 - 2.3/2451=4, 2450/2.3=4, ~2451=2, 4.1/2355=2...(11) HB2 PRO 43 + HB3 PRO 37 OK 10 36 - 29 - ~763=5, ~630=3, ~653=3, ~760=2...(12) HB2 PRO 43 + HB3 PRO 237 OK 10 36 - 29 - ~763=5, ~630=3, ~653=3, ~760=2...(12) HG2 GLU 93 - HB3 PRO 237 lone 5 61 - 8 - 571=5 HG2 GLU 93 - HB3 PRO 37 lone 5 61 - 7 - 571=5 HG3 GLU 85 - HB3 PRO 237 lone 5 74 - 6 - 571=4 HG3 GLU 85 - HB3 PRO 37 lone 4 74 - 6 - 571=4 Peak 2346 from c13no.peaks (3.86, 1.99, 32.36 ppm; 3.63 A): 3 out of 14 assignments used, quality = 0.96: * HD3 PRO 37 + HB3 PRO 37 OK 74 74 - 100 - 3.0=100 HD2 PRO 37 + HB3 PRO 37 OK 74 74 - 100 - 3.0=100 HD2 PRO 43 + HB3 PRO 37 OK 38 58 - 65 - ~763=12, ~630=11, 398/1.8=11, ~653=11...(21) HD2 PRO 43 - HB3 PRO 237 OK 38 58 - 65 - ~763=12, ~630=11, ~653=11, 398/1.8=11...(20) HD2 PRO 37 - HB3 PRO 237 OK 28 74 - 37 - 3.6/2451=6, 3.0/2345=5, 4.8/93=5, ~2451=3...(15) HD3 PRO 37 - HB3 PRO 237 OK 28 74 - 37 - 3.6/2451=6, 3.0/2345=5, 4.8/93=5, ~2451=3...(15) HB2 SER 100 - HB3 PRO 237 OK 19 68 - 28 - 1.8/924=11, ~923=9, 929/2.3=4, ~2356=2...(6) HB2 SER 100 - HB3 PRO 37 OK 19 68 - 28 - 1.8/924=10, ~923=9, 929/2.3=4, ~2356=2...(6) HA LEU 79 - HB3 PRO 237 lone 4 70 - 6 - HA LEU 79 - HB3 PRO 37 lone 4 70 - 6 - HA THR 64 - HB3 PRO 237 lone 2 72 - 3 - HA THR 64 - HB3 PRO 37 lone 2 72 - 3 - HB3 SER 88 - HB3 PRO 237 lone 1 56 - 2 - HB3 SER 88 - HB3 PRO 37 lone 1 56 - 2 - Peak 2347 from c13no.peaks (1.99, 1.99, 32.36 ppm; diagonal): 1 out of 1 assignment used, quality = 0.74: * HB3 PRO 37 + HB3 PRO 37 OK 74 74 - 100 Peak 2348 from c13no.peaks (8.50, 4.43, 63.54 ppm; 2.75 A): 2 out of 6 assignments used, quality = 0.52: * H ASN 38 + HA PRO 37 OK 41 70 - 59 - 3.6=46, 342/2.3=7, 2354/2.3=7, 340/3.6=3...(9) H ASN 38 + HA PRO 237 OK 18 70 - 26 - 337=7, 342/2.3=4, 2354/2.3=4, 4.1/2451=3...(11) H ASP 74 - HA PRO 37 lone 3 71 - 4 - H ASP 74 - HA PRO 237 lone 3 71 - 4 - H PHE 60 - HA PRO 237 lone 2 61 - 3 - H PHE 60 - HA PRO 37 lone 2 61 - 3 - Peak 2349 from c13no.peaks (8.21, 2.01, 30.54 ppm; 3.37 A): 7 out of 36 assignments used, quality = 0.87: H GLU 40 + HB3 GLU 40 OK 53 68 - 79 - 4.0=59, 2350/1.8=14, 1529/3.0=13, 271/3.0=12...(10) H GLU 91 + HB3 GLU 91 OK 25 33 - 75 - 3.8=69, 3.0/2523=7, 4.6/51=7, 4.6/202=2 H GLU 91 + HB3 GLU 90 OK 23 48 - 49 - 4.5=41, 4.6/202=6, 4.6/51=3, 939/6.7=2 H GLU 40 + HB3 GLU 240 OK 23 68 - 34 - 277=6, 1529/3.0=6, 2350/1.8=6, 3.0/2351=4...(12) H ALA 92 + HB3 GLU 91 OK 19 36 - 53 - 4.6=38, 50/3.0=10, 49/6.0=6, 4.6/939=6...(7) H GLU 93 + HB3 GLU 91 OK 13 50 - 26 - 7.6=9, 4.6/51=7, 297/6.0=6, 294/3.0=3...(6) H ALA 92 + HB3 GLU 90 OK 12 52 - 23 - 7.5=9, 4.6/939=4, 207/4.0=4, 49/7.8=3...(6) H GLU 93 - HB3 GLU 90 poor 9 71 - 13 - 4.6/51=3, 297/7.8=3, 207/4.0=2, 7.9/939=1 H TYR 101 - HB3 GLU 40 lone 4 73 - 5 - 2350/1.8=1 H TYR 101 - HB3 GLU 240 lone 4 73 - 5 - 2350/1.8=1 H GLU 93 - HB3 GLU 290 lone 3 71 - 4 - 207/4.0=1 H GLU 85 - HB3 GLU 40 lone 3 68 - 4 - H GLU 85 - HB3 GLU 290 lone 3 72 - 4 - 207/4.0=1 H GLU 85 - HB3 GLU 90 lone 3 72 - 4 - 207/4.0=1 H GLU 85 - HB3 GLU 240 lone 2 68 - 4 - H GLU 93 - HB3 GLU 291 lone 2 50 - 5 - H GLU 40 - HB3 GLU 290 lone 2 72 - 3 - H GLU 40 - HB3 GLU 90 lone 2 72 - 3 - H GLU 91 - HB3 GLU 290 lone 2 48 - 5 - 939=1 H ALA 92 - HB3 GLU 290 lone 2 52 - 3 - H GLU 93 - HB3 GLU 240 lone 2 66 - 3 - 5.0/571=1 H GLU 93 - HB3 GLU 40 lone 2 66 - 3 - 5.0/571=1 H GLU 85 - HB3 GLU 291 lone 1 51 - 3 - H TYR 101 - HB3 GLU 90 lone 1 78 - 2 - H TYR 101 - HB3 GLU 290 lone 1 78 - 2 - H GLU 85 - HB3 GLU 91 lone 1 51 - 3 - H GLU 91 - HB3 GLU 291 lone 1 33 - 4 - H ALA 92 - HB3 GLU 291 lone 1 36 - 4 - 51=1 H ALA 92 - HB3 GLU 240 lone 1 49 - 2 - H ALA 92 - HB3 GLU 40 lone 1 49 - 2 - H GLU 40 - HB3 GLU 291 lone 1 51 - 2 - H GLU 91 - HB3 GLU 240 lone 1 45 - 2 - H GLU 91 - HB3 GLU 40 lone 1 45 - 2 - H GLU 40 - HB3 GLU 91 lone 1 51 - 2 - H TYR 101 - HB3 GLU 291 lone 0 56 - 1 - H TYR 101 - HB3 GLU 91 lone 0 56 - 1 - Peak 2350 from c13no.peaks (8.21, 1.90, 30.54 ppm; 3.56 A): 3 out of 36 assignments used, quality = 0.81: H GLU 40 + HB2 GLU 40 OK 68 79 - 85 - 4.0=70, 277/1.8=15, 1529/3.0=15, 271/3.0=13...(9) H GLU 40 + HB2 GLU 240 OK 30 79 - 38 - 1533=8, 1529/3.0=7, 277/1.8=6, 271/3.0=3...(14) H GLU 93 + HB3 ARG 94 OK 16 50 - 33 - 300/3.9=16, 7.1=13, 295/6.9=3, 297/8.0=3 H TYR 101 - HB2 GLU 40 lone 5 85 - 6 - H TYR 101 - HB2 GLU 240 lone 5 85 - 6 - H GLU 93 - HB3 ARG 294 lone 4 50 - 7 - 300/4.0=5 H ALA 92 - HB3 ARG 94 lone 3 36 - 9 - 49/8.0=4, ~2339=2, 50/6.5=2 H GLU 85 - HB2 GLU 40 lone 3 79 - 3 - H GLU 85 - HB2 GLU 240 lone 3 79 - 3 - H GLU 91 - HB3 ARG 94 lone 2 33 - 5 - 941/7.8=2, 940/6.5=1 H TYR 101 - HB3 HIS 275 lone 1 80 - 2 - H TYR 101 - HB3 HIS 75 lone 1 80 - 2 - H GLU 93 - HB2 GLU 40 lone 1 78 - 2 - H GLU 93 - HB2 GLU 240 lone 1 78 - 1 - H ALA 92 - HB2 GLU 240 lone 1 59 - 2 - H GLU 40 - HB3 ARG 294 lone 1 51 - 2 - H ALA 92 - HB2 GLU 40 lone 1 59 - 2 - H GLU 85 - HB3 HIS 275 lone 1 74 - 1 - H GLU 91 - HB3 ARG 294 lone 1 33 - 3 - 941/7.6=1 H GLU 85 - HB3 HIS 75 lone 1 74 - 1 - H GLU 40 - HB3 ARG 94 lone 1 51 - 2 - H ALA 92 - HB3 ARG 294 lone 1 36 - 2 - H GLU 40 - HB3 HIS 75 lone 1 74 - 1 - H GLU 40 - HB3 HIS 275 lone 1 74 - 1 - H GLU 91 - HB2 GLU 240 lone 1 54 - 1 - H GLU 91 - HB2 GLU 40 lone 1 54 - 1 - H GLU 85 - HB3 ARG 294 lone 1 51 - 1 - H GLU 85 - HB3 ARG 94 lone 1 51 - 1 - H TYR 101 - HB3 ARG 294 lone 0 56 - 1 - H TYR 101 - HB3 ARG 94 lone 0 56 - 1 - H GLU 93 - HB3 HIS 75 lone 0 73 - 0 - H GLU 93 - HB3 HIS 275 lone 0 73 - 0 - H GLU 91 - HB3 HIS 75 lone 0 50 - 0 - H GLU 91 - HB3 HIS 275 lone 0 50 - 0 - H ALA 92 - HB3 HIS 75 lone 0 54 - 0 - H ALA 92 - HB3 HIS 275 lone 0 54 - 0 - Peak 2351 from c13no.peaks (4.27, 2.01, 30.54 ppm; 3.33 A): 2 out of 30 assignments used, quality = 0.63: * HA GLU 40 + HB3 GLU 40 OK 56 56 - 100 - 3.0=100 HA GLU 40 + HB3 GLU 240 OK 16 56 - 30 - 289/3.0=5, 3.0/277=4, 3.6/934=3, ~2350=3...(12) HA PRO 43 - HB3 GLU 40 poor 9 71 - 12 - 931/4.6=2, 1612/6.2=2, 119/6.6=2, ~277=1...(6) HA PRO 43 - HB3 GLU 240 poor 8 71 - 12 - 931/4.7=2, 119/6.7=1, 127/8.5=1, ~277=1...(6) HA LEU 82 - HB3 GLU 240 lone 4 62 - 6 - ~288=3 HA LEU 82 - HB3 GLU 40 lone 4 62 - 6 - ~288=3 HA VAL 102 - HB3 GLU 240 lone 3 68 - 5 - HA VAL 102 - HB3 GLU 40 lone 3 68 - 5 - HA GLU 40 - HB3 GLU 290 lone 1 60 - 1 - HA GLU 40 - HB3 GLU 90 lone 1 60 - 1 - HA HIS 69 - HB3 GLU 40 lone 1 41 - 1 - HA HIS 69 - HB3 GLU 240 lone 1 41 - 1 - HA GLU 40 - HB3 GLU 291 lone 0 42 - 1 - HA PRO 43 - HB3 GLU 290 lone 0 76 - 1 - HA PRO 43 - HB3 GLU 90 lone 0 76 - 1 - HA GLU 40 - HB3 GLU 91 lone 0 42 - 1 - HA LEU 82 - HB3 GLU 90 lone 0 67 - 1 - HA LEU 82 - HB3 GLU 290 lone 0 67 - 1 - HA VAL 102 - HB3 GLU 90 lone 0 72 - 0 - HA PRO 43 - HB3 GLU 291 lone 0 54 - 1 - HA VAL 102 - HB3 GLU 290 lone 0 72 - 0 - HA PRO 43 - HB3 GLU 91 lone 0 54 - 1 - HA LEU 82 - HB3 GLU 291 lone 0 47 - 1 - HA LEU 82 - HB3 GLU 91 lone 0 47 - 1 - HA VAL 102 - HB3 GLU 91 lone 0 51 - 0 - HA VAL 102 - HB3 GLU 291 lone 0 51 - 0 - HA HIS 69 - HB3 GLU 291 lone 0 30 - 1 - HA HIS 69 - HB3 GLU 91 lone 0 30 - 1 - HA HIS 69 - HB3 GLU 90 lone 0 44 - 0 - HA HIS 69 - HB3 GLU 290 lone 0 44 - 0 - Peak 2352 from c13no.peaks (8.50, 2.06, 30.54 ppm; 3.72 A): 0 out of 12 assignments used, low quality = 0.00: H ASN 38 - HB3 GLU 93 poor 8 75 - 11 - 2419/3.0=6, 345/3.0=2, 338/3.0=2 H ASN 38 - HB3 GLU 293 poor 8 75 - 11 - 2419/3.0=6, 345/3.0=2, 338/3.0=2 H ASP 74 - HB3 GLU 93 lone 5 75 - 7 - 2419/3.0=3, 323/3.0=1 H ASP 74 - HB3 GLU 293 lone 5 75 - 6 - 2419/3.0=3 H PHE 60 - HB3 GLU 93 lone 1 67 - 2 - 2419/3.0=1 H PHE 60 - HB3 GLU 293 lone 1 67 - 2 - 2419/3.0=1 H ASN 38 - HB3 GLU 91 lone 1 48 - 2 - H ASN 38 - HB3 GLU 291 lone 1 48 - 2 - H ASP 74 - HB3 GLU 91 lone 1 48 - 1 - H ASP 74 - HB3 GLU 291 lone 1 48 - 1 - H PHE 60 - HB3 GLU 291 lone 0 42 - 1 - H PHE 60 - HB3 GLU 91 lone 0 42 - 1 - Peak 2353 from c13no.peaks (8.50, 1.98, 30.54 ppm; 3.80 A): 0 out of 6 assignments used, low quality = 0.25: H ASN 38 - HB3 GLU 40 OK 14 70 - 20 - 342=6, 1530/5.8=4, 336/7.4=4, 7.9/277=2...(7) H ASN 38 - HB3 GLU 240 OK 12 70 - 18 - 342=5, 336/6.8=4, 1530/6.0=2, 3.6/2451=2...(6) H PHE 60 - HB3 GLU 240 poor 6 62 - 10 - 325=2, 4.5/98=1, 4.1/1766=1 H PHE 60 - HB3 GLU 40 lone 6 62 - 10 - 325=2, 4.5/98=1 H ASP 74 - HB3 GLU 240 lone 1 70 - 2 - H ASP 74 - HB3 GLU 40 lone 1 70 - 2 - Peak 2354 from c13no.peaks (8.50, 2.32, 32.37 ppm; 3.98 A): 2 out of 12 assignments used, quality = 0.81: * H ASN 38 + HB2 PRO 37 OK 70 71 - 98 - 4.1=95, 2348/2.3=27, 342/1.8=17, 340/3.0=7...(10) H ASN 38 + HB2 PRO 237 OK 38 71 - 54 - 2348/2.3=12, 2355/1.8=10, 345=9, 3.6/2450=6...(13) H ASP 74 - HB2 PRO 37 poor 8 72 - 11 - 2348/2.3=2, 2355/1.8=2, 4.2/643=1, 4.2/643=1 H ASN 38 - HB2 PRO 43 poor 8 53 - 14 - 3.6/2450=3, 4.1/2345=3, 340/3.0=2, 345=1 H ASN 38 - HB2 PRO 243 poor 7 53 - 14 - 3.6/2450=3, 4.1/2345=3, 340/3.0=2, 345=1 H ASP 74 - HB2 PRO 237 poor 7 72 - 10 - 2348/2.3=2, 2355/1.8=2, 328/6.0=1, 4.2/643=1 H PHE 60 - HB2 PRO 237 lone 5 62 - 9 - 2355/1.8=2, 2348/2.3=1 H PHE 60 - HB2 PRO 37 lone 5 62 - 8 - 2355/1.8=2, 2348/2.3=1 H PHE 60 - HB2 PRO 243 lone 4 46 - 9 - 4.5/2442=4, 1827/6.3=2 H PHE 60 - HB2 PRO 43 lone 4 46 - 8 - 4.5/2442=4, 1827/6.6=2 H ASP 74 - HB2 PRO 243 lone 3 54 - 5 - 1827/6.3=3 H ASP 74 - HB2 PRO 43 lone 2 54 - 4 - 1827/6.6=3 Peak 2355 from c13no.peaks (8.50, 1.99, 32.36 ppm; 4.24 A): 3 out of 6 assignments used, quality = 0.87: H ASN 38 + HB3 PRO 37 OK 74 74 - 100 - 4.1=100 H ASN 38 + HB3 PRO 237 OK 45 74 - 62 - 2348/2.3=12, 342=12, 2354/1.8=10, 3.6/2451=8...(17) H PHE 60 + HB3 PRO 237 OK 10 64 - 15 - 325=3, 2348/2.3=2, 2354/1.8=1, 1788/6.2=1 H PHE 60 - HB3 PRO 37 poor 9 64 - 14 - 325=3, 2348/2.3=1, 2354/1.8=1 H ASP 74 - HB3 PRO 37 poor 8 74 - 11 - 325=2, 2348/2.3=2, 2354/1.8=2, 328/6.0=1 H ASP 74 - HB3 PRO 237 poor 8 74 - 11 - 325=2, 2348/2.3=2, 2354/1.8=2, 328/6.0=1 Peak 2356 from c13no.peaks (4.43, 2.32, 32.37 ppm; 2.56 A): 6 out of 28 assignments used, quality = 0.88: * HA PRO 37 + HB2 PRO 37 OK 72 72 - 100 - 2.3=100 HA PRO 37 + HB2 PRO 237 OK 22 72 - 31 - 2450=7, 2451/1.8=5, 2.3/2345=4, 2348/3.9=3...(11) HA PRO 37 + HB2 PRO 43 OK 16 53 - 31 - 760/2.3=7, ~763=4, 2450=4, 404/3.0=3...(10) HA PRO 37 + HB2 PRO 243 OK 16 53 - 30 - 760/2.3=7, 2450=4, ~763=4, 404/3.0=3...(10) HB3 SER 100 + HB2 PRO 237 OK 11 72 - 16 - 923=7, 924/1.8=4, ~929=1 HB3 SER 100 + HB2 PRO 37 OK 11 72 - 15 - 923=7, 924/1.8=4, ~929=1 HA PHE 41 - HB2 PRO 37 poor 9 51 - 18 - 8.7/763=9, 3.7/123=2, 5.6/129=2, 8.7/2447=2 HA PHE 41 - HB2 PRO 237 poor 8 51 - 16 - 8.7/763=9, 8.7/2447=2, 3.7/123=1, 5.6/129=1 HB3 SER 100 - HB2 PRO 43 lone 4 54 - 6 - 923=2, 760/2.3=1, 924/2.3=1 HB3 SER 100 - HB2 PRO 243 lone 3 54 - 6 - 923=2, 760/2.3=1, 924/2.3=1 HA PHE 41 - HB2 PRO 243 lone 3 37 - 9 - 8.7/2447=2, 3.7/123=2, ~1612=1 HA ARG 71 - HB2 PRO 37 lone 2 70 - 3 - 8.8/643=1 HA PHE 41 - HB2 PRO 43 lone 2 37 - 7 - 3.7/123=2, 404/3.0=1, ~1612=1 HA ARG 71 - HB2 PRO 237 lone 2 70 - 3 - HA ARG 71 - HB2 PRO 43 lone 2 52 - 4 - 3.0/2660=2, 760/2.3=1 HA ARG 71 - HB2 PRO 243 lone 2 52 - 4 - 3.0/2660=2, 760/2.3=1 HA SER 72 - HB2 PRO 37 lone 0 40 - 1 - HA SER 83 - HB2 PRO 237 lone 0 40 - 1 - HA SER 72 - HB2 PRO 237 lone 0 40 - 1 - HA SER 83 - HB2 PRO 37 lone 0 40 - 1 - HA PRO 86 - HB2 PRO 237 lone 0 36 - 1 - HA PRO 86 - HB2 PRO 37 lone 0 36 - 1 - HA PRO 86 - HB2 PRO 243 lone 0 26 - 1 - HA PRO 86 - HB2 PRO 43 lone 0 26 - 1 - HA SER 83 - HB2 PRO 243 lone 0 28 - 0 - HA SER 83 - HB2 PRO 43 lone 0 28 - 0 - HA SER 72 - HB2 PRO 43 lone 0 28 - 0 - HA SER 72 - HB2 PRO 243 lone 0 28 - 0 - Peak 2358 from c13no.peaks (4.29, 1.94, 27.02 ppm; 3.97 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA PRO 43 - HG2 PRO 43 Peak 2360 from c13no.peaks (8.34, 1.94, 27.02 ppm; 4.57 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H ASP 44 - HG2 PRO 43 Peak 2361 from c13no.peaks (3.64, 1.25, 42.81 ppm; 4.96 A): 2 out of 4 assignments used, quality = 0.94: HA3 GLY 49 + HB3 LEU 245 OK 77 95 - 80 - 1.8/2096=20, 1998/3.1=19, 2097=19, 3.0/865=15...(20) * HA3 GLY 49 + HB3 LEU 45 OK 76 95 - 80 - 1.8/2096=19, 1998/3.1=19, 2097=19, 3.0/865=15...(18) HA3 GLY 49 - HB2 LEU 50 OK 31 40 - 76 - 5.6=69, ~1686=6, 6.7/431=5, 1.8/1694=5...(6) HA3 GLY 49 - HB2 LEU 250 OK 22 40 - 54 - 5.6/2465=8, 5.0/317=7, 6.4/1340=6, 1336/6.0=6...(14) Peak 2362 from c13no.peaks (8.34, 1.52, 26.65 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.99: * H TYR 59 + HG2 ARG 58 OK 95 98 - 97 - 4.9=90, 1920/1.8=16, 1525/3.0=15, 811/3.8=13...(19) H TYR 59 + HG2 ARG 258 OK 82 98 - 84 - 817=21, 4.4/1519=14, 4.4/1520=13, 1920/1.8=13...(22) H SER 63 - HG2 ARG 258 OK 18 95 - 19 - 1525/2.9=3, 1920/1.8=3, 1528/2.9=3, 679/3.0=2 H SER 63 - HG2 ARG 58 OK 17 95 - 18 - 1525/3.0=3, 1920/1.8=3, 1528/3.0=2, 679/3.0=2 HE1 HIS 69 - HG2 ARG 258 OK 13 99 - 13 - 1920/1.8=2, 1525/2.9=2, 1528/2.9=2, 2151/3.0=2 HE1 HIS 69 - HG2 ARG 58 OK 12 99 - 12 - 1920/1.8=2, 1525/3.0=2, 2151/3.0=2, 1528/3.0=2 Peak 2363 from c13no.peaks (4.55, 1.52, 26.65 ppm; 4.48 A): 4 out of 8 assignments used, quality = 0.95: * HA ARG 58 + HG2 ARG 58 OK 70 70 - 100 - 3.8=100 HA ARG 58 + HG2 ARG 258 OK 61 70 - 88 - 3.0/1519=17, 3.0/1520=17, 3.0/657=16, 3.8/2609=13...(31) HA LEU 45 + HG2 ARG 258 OK 39 100 - 39 - 655/4.9=6, 2366/1.8=5, 1394/2.9=5, 1393/2.9=4...(15) HA LEU 45 + HG2 ARG 58 OK 37 100 - 37 - 655/5.0=6, 2366/1.8=5, 1394/3.0=5, 811/4.9=4...(14) HA MET 98 - HG2 ARG 258 OK 19 99 - 19 - 655/4.9=3, 1394/2.9=2, 2366/1.8=2, 1393/2.9=2...(7) HA MET 98 - HG2 ARG 58 OK 18 99 - 17 - 655/5.0=3, 3.9/2479=2, 2366/1.8=2, 1394/3.0=2...(7) HA TYR 101 - HG2 ARG 258 OK 17 97 - 18 - ~919=3, 655/4.9=3, 2366/1.8=2, 1393/2.9=2...(7) HA TYR 101 - HG2 ARG 58 OK 16 97 - 16 - ~919=3, 655/5.0=2, 2366/1.8=2, 1393/3.0=2...(7) Peak 2364 from c13no.peaks (3.17, 1.52, 26.65 ppm; 3.97 A): 2 out of 6 assignments used, quality = 0.99: * HD3 ARG 58 + HG2 ARG 58 OK 97 97 - 100 - 3.0=100 HD3 ARG 58 + HG2 ARG 258 OK 80 97 - 82 - 1.8/2122=15, 3.0/2609=13, 3.5/1519=13, 2367/1.8=12...(25) HD3 PRO 46 - HG2 ARG 258 poor 8 62 - 14 - 3.8/2363=3, 2546/3.0=2, 2367/1.8=1, 662/4.9=1...(7) HD3 PRO 46 - HG2 ARG 58 poor 7 62 - 12 - 3.8/2363=3, 2546/3.0=2, 2367/1.8=1, 1099/3.0=1 HD3 ARG 94 - HG2 ARG 258 lone 6 64 - 10 - 1.8/2122=2, 2367/1.8=1, 1102/2.9=1 HD3 ARG 94 - HG2 ARG 58 lone 6 64 - 9 - 1.8/2122=1, 2367/1.8=1 Peak 2365 from c13no.peaks (2.95, 1.52, 26.65 ppm; 4.21 A): 4 out of 22 assignments used, quality = 1.00: * HD2 ARG 58 + HG2 ARG 58 OK 99 99 - 100 - 3.0=100 HD2 ARG 58 + HG2 ARG 258 OK 89 99 - 90 - 2122=19, 1.8/2364=16, 3.5/1519=14, 3.0/2609=14...(30) HB2 TYR 59 + HG2 ARG 258 OK 56 100 - 56 - 4.0/817=10, 6.6/1519=6, 6.6/1520=6, 2291/5.1=6...(22) HB2 TYR 59 + HG2 ARG 58 OK 52 100 - 52 - 7.5=18, 4.0/817=12, 6.9/657=5, 1775/3.0=4...(13) HD2 ARG 94 - HG2 ARG 258 OK 12 92 - 13 - 2122=2, 1.8/2364=1 HB2 CYS 53 - HG2 ARG 258 OK 12 67 - 18 - 2243/4.9=4, 2232/2479=2, 2234/2.9=2, 2232/2018=1...(7) HB2 CYS 53 - HG2 ARG 58 OK 12 67 - 17 - 2243/5.0=4, 2232/2479=2, 2234/3.0=1, 2232/2018=1...(6) HD2 ARG 94 - HG2 ARG 58 OK 11 92 - 12 - 2122=2, 1.8/2364=1 HB3 ASP 62 - HG2 ARG 258 poor 8 77 - 11 - 4.4/2362=2, 814/5.1=1 HB3 ASP 62 - HG2 ARG 58 poor 8 77 - 10 - 4.4/2362=1, 814/4.9=1 HD2 ARG 52 - HG2 ARG 258 lone 7 92 - 8 - 2382/4.9=1, 2122=1 HD2 ARG 52 - HG2 ARG 58 lone 7 92 - 7 - 2382/5.0=1 HB3 HIS 69 - HG2 ARG 258 lone 7 100 - 7 - HB3 HIS 69 - HG2 ARG 58 lone 7 100 - 7 - HG SER 63 - HG2 ARG 258 lone 3 91 - 3 - 4.9/2362=1 HG SER 63 - HG2 ARG 58 lone 3 91 - 3 - 4.9/2362=1 HB2 HIS 75 - HG2 ARG 258 lone 2 91 - 2 - HB2 HIS 75 - HG2 ARG 58 lone 2 91 - 2 - HE3 LYS 76 - HG2 ARG 258 lone 1 92 - 1 - HE3 LYS 76 - HG2 ARG 58 lone 1 92 - 1 - HE3 LYS 67 - HG2 ARG 258 lone 1 67 - 1 - HE3 LYS 67 - HG2 ARG 58 lone 1 67 - 1 - Peak 2366 from c13no.peaks (4.55, 1.36, 26.70 ppm; 4.18 A): 4 out of 16 assignments used, quality = 0.94: * HA ARG 58 + HG3 ARG 58 OK 71 71 - 100 - 3.8=100 HA ARG 58 + HG3 ARG 258 OK 57 71 - 81 - 3.8/2609=12, ~1519=10, ~1520=10, ~657=10...(31) HA LEU 45 + HG3 ARG 258 OK 35 100 - 35 - 655/4.9=6, 2363/1.8=5, 1394/2.9=5, 1393/2.9=4...(13) HA LEU 45 + HG3 ARG 58 OK 32 100 - 32 - 655/5.0=5, 2363/1.8=5, 1394/3.0=4, 811/4.9=4...(11) HA MET 98 - HG3 ARG 258 OK 15 100 - 15 - 655/4.9=3, 2363/1.8=2, 1394/2.9=2, 1393/2.9=2...(6) HA TYR 101 - HG3 ARG 258 OK 15 98 - 15 - ~919=3, 655/4.9=2, 2363/1.8=2, 1393/2.9=2...(7) HA TYR 101 - HG3 ARG 58 OK 13 98 - 13 - ~919=2, 2363/1.8=2, 655/5.0=2, 1393/3.0=2...(7) HA MET 98 - HG3 ARG 58 OK 13 100 - 13 - 2363/1.8=2, 655/5.0=2, 1394/3.0=2, 1393/3.0=2...(6) HA LEU 45 - HG LEU 279 lone 6 100 - 6 - ~1009=1, ~1006=1 HA ARG 58 - HG LEU 279 lone 6 70 - 8 - 3.8/2609=2 HA LEU 45 - HG LEU 79 lone 6 100 - 6 - ~1009=1 HA ARG 58 - HG LEU 79 lone 6 70 - 8 - 3.8/2609=2 HA MET 98 - HG LEU 79 lone 1 100 - 1 - HA MET 98 - HG LEU 279 lone 1 100 - 1 - HA TYR 101 - HG LEU 279 lone 1 98 - 1 - HA TYR 101 - HG LEU 79 lone 1 98 - 1 - Peak 2367 from c13no.peaks (3.17, 1.36, 26.70 ppm; 3.94 A): 2 out of 12 assignments used, quality = 1.00: * HD3 ARG 58 + HG3 ARG 58 OK 98 98 - 100 - 3.0=100 HD3 ARG 58 + HG3 ARG 258 OK 76 98 - 78 - 2364/1.8=14, 3.0/2609=13, ~2122=10, 1099/2.9=9...(25) HD3 ARG 58 - HG LEU 279 OK 12 98 - 12 - 3.0/2609=2, ~1264=1, ~1265=1, ~941=1...(6) HD3 ARG 58 - HG LEU 79 OK 11 98 - 12 - 3.0/2609=2, ~1264=1, ~1265=1, ~941=1...(6) HD3 PRO 46 - HG3 ARG 258 poor 9 63 - 14 - 3.8/2366=3, 2546/3.0=2, 2364/1.8=1, 662/4.9=1...(7) HD3 PRO 46 - HG3 ARG 58 poor 8 63 - 12 - 3.8/2366=3, 2546/3.0=2, 2364/1.8=1, 1099/3.0=1 HD3 ARG 94 - HG3 ARG 258 lone 7 65 - 10 - 2364/1.8=1, ~2122=1, 1102/2.9=1 HD3 ARG 94 - HG3 ARG 58 lone 6 65 - 9 - 2364/1.8=1, ~2122=1 HD3 PRO 46 - HG LEU 79 lone 3 62 - 5 - HD3 PRO 46 - HG LEU 279 lone 3 62 - 4 - HD3 ARG 94 - HG LEU 79 lone 1 65 - 2 - HD3 ARG 94 - HG LEU 279 lone 1 65 - 2 - Peak 2368 from c13no.peaks (2.95, 1.36, 26.70 ppm; 4.13 A): 4 out of 44 assignments used, quality = 1.00: * HD2 ARG 58 + HG3 ARG 58 OK 100 100 - 100 - 3.0=100 HD2 ARG 58 + HG3 ARG 258 OK 84 100 - 84 - 2122/1.8=16, 3.0/2609=14, 1.8/2367=13, ~2364=11...(29) HB2 TYR 59 + HG3 ARG 258 OK 45 100 - 46 - 4.0/813=7, 2291/5.1=5, 2365/1.8=5, 1775/3.0=4...(19) HB2 TYR 59 + HG3 ARG 58 OK 45 100 - 45 - 7.5=17, 4.0/813=9, 2365/1.8=5, 1775/3.0=4...(11) HD2 ARG 58 - HG LEU 279 OK 14 99 - 13 - 3.0/2609=2, 1.8/2367=2, ~1264=1, ~1265=1...(7) HD2 ARG 58 - HG LEU 79 OK 13 99 - 13 - 3.0/2609=2, 1.8/2367=2, ~1264=1, ~1265=1...(6) HD2 ARG 94 - HG3 ARG 258 OK 11 93 - 11 - 2122/1.8=2, 1.8/2367=1 HB2 CYS 53 - HG3 ARG 258 OK 10 68 - 15 - 2243/4.9=4, 2234/2.9=1, 814/5.1=1, 2365/1.8=1 HB2 TYR 59 - HG LEU 279 OK 10 100 - 10 - ~93=2, 1767/3.0=1, ~91=1, ~90=1 HD2 ARG 94 - HG3 ARG 58 OK 10 93 - 11 - 2122/1.8=2, 1.8/2367=1 HB2 CYS 53 - HG3 ARG 58 OK 10 68 - 15 - 2243/5.0=4, 2234/3.0=1, 814/4.9=1, 2365/1.8=1 HB2 TYR 59 - HG LEU 79 lone 10 100 - 10 - ~93=2, ~91=1, ~90=1, 1767/3.0=1 HB3 ASP 62 - HG3 ARG 258 poor 8 78 - 10 - 4.4/1920=1, 814/5.1=1 HD2 ARG 52 - HG LEU 279 lone 8 93 - 8 - 2128/3.0=1, ~446=1 HB3 ASP 62 - HG3 ARG 58 lone 8 78 - 10 - 4.4/1920=1, 814/4.9=1 HD2 ARG 52 - HG LEU 79 lone 7 93 - 8 - 2128/3.0=1 HD2 ARG 52 - HG3 ARG 258 lone 7 93 - 7 - 2382/4.9=1 HD2 ARG 52 - HG3 ARG 58 lone 6 93 - 7 - 2382/5.0=1 HB3 HIS 69 - HG3 ARG 258 lone 6 100 - 6 - HB3 HIS 69 - HG3 ARG 58 lone 6 100 - 6 - HB3 HIS 69 - HG LEU 79 lone 4 100 - 4 - 1943/5.6=2 HB3 HIS 69 - HG LEU 279 lone 4 100 - 4 - 1943/5.4=2 HG SER 63 - HG3 ARG 258 lone 3 92 - 3 - 4.9/1920=1 HG SER 63 - HG3 ARG 58 lone 3 92 - 3 - 4.9/1920=1 HB2 HIS 75 - HG LEU 79 lone 2 91 - 2 - HB2 HIS 75 - HG LEU 279 lone 2 91 - 2 - HB2 HIS 75 - HG3 ARG 258 lone 2 92 - 2 - HB2 HIS 75 - HG3 ARG 58 lone 2 92 - 2 - HD2 ARG 94 - HG LEU 279 lone 2 93 - 2 - HD2 ARG 94 - HG LEU 79 lone 2 93 - 2 - HE3 LYS 76 - HG LEU 279 lone 1 93 - 1 - HE3 LYS 76 - HG LEU 79 lone 1 93 - 1 - HE3 LYS 76 - HG3 ARG 258 lone 1 93 - 1 - HB2 CYS 53 - HG LEU 279 lone 1 67 - 1 - HE3 LYS 76 - HG3 ARG 58 lone 1 93 - 1 - HB2 CYS 53 - HG LEU 79 lone 1 67 - 1 - HG SER 63 - HG LEU 79 lone 1 91 - 1 - HG SER 63 - HG LEU 279 lone 1 91 - 1 - HB3 ASP 62 - HG LEU 79 lone 1 77 - 1 - HB3 ASP 62 - HG LEU 279 lone 1 77 - 1 - HE3 LYS 67 - HG3 ARG 258 lone 1 68 - 1 - HE3 LYS 67 - HG3 ARG 58 lone 1 68 - 1 - HE3 LYS 67 - HG LEU 79 lone 0 67 - 1 - HE3 LYS 67 - HG LEU 279 lone 0 67 - 1 - Peak 2369 from c13no.peaks (1.34, 1.52, 26.65 ppm; 3.04 A): 4 out of 14 assignments used, quality = 1.00: HB3 ARG 58 + HG2 ARG 58 OK 99 99 - 100 - 3.0=100 * HG3 ARG 58 + HG2 ARG 58 OK 77 77 - 100 - 1.8=100 HB3 ARG 58 + HG2 ARG 258 OK 71 99 - 72 - 1519=12, 1.8/1520=10, 3.0/2609=8, 3.5/2122=6...(33) HG3 ARG 58 + HG2 ARG 258 OK 55 77 - 71 - 2609=12, 3.0/1519=9, 3.0/1520=8, ~2609=7...(32) HG LEU 79 - HG2 ARG 258 poor 10 86 - 11 - 2609=2, 6.9/219=2, ~1265=1, ~941=1 HG LEU 79 - HG2 ARG 58 poor 9 86 - 11 - 2609=2, 6.9/219=2, ~1265=1, ~941=1 HG13 ILE 61 - HG2 ARG 258 lone 8 95 - 8 - HG13 ILE 61 - HG2 ARG 58 lone 7 95 - 8 - HG LEU 45 - HG2 ARG 258 lone 5 67 - 8 - 3.7/2363=2 HG2 ARG 94 - HG2 ARG 258 lone 5 100 - 5 - HG LEU 45 - HG2 ARG 58 lone 5 67 - 7 - 3.7/2363=2 HG2 ARG 94 - HG2 ARG 58 lone 5 100 - 5 - HB3 LEU 50 - HG2 ARG 258 lone 1 77 - 2 - HB3 LEU 50 - HG2 ARG 58 lone 1 77 - 2 - Peak 2370 from c13no.peaks (1.52, 1.52, 26.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 58 + HG2 ARG 58 OK 100 100 - 100 Peak 2371 from c13no.peaks (3.17, 3.17, 43.72 ppm; diagonal): 1 out of 2 assignments used, quality = 0.96: * HD3 ARG 58 + HD3 ARG 58 OK 96 96 - 100 HD3 ARG 94 - HD3 ARG 94 OK 35 35 - 100 Peak 2376 from c13no.peaks (8.22, 3.06, 39.28 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.90: * H TYR 101 + HB2 TYR 101 OK 87 92 - 95 - 3.8=92, 80/1.8=22, 81/5.8=11, 86/4.4=9 H TYR 101 + HB2 TYR 301 OK 20 92 - 22 - 82=7, 80/1.8=5, 3.0/230=3, 4.6/1516=3...(6) H GLU 40 - HB2 TYR 101 lone 1 74 - 2 - H GLU 40 - HB2 TYR 301 lone 1 74 - 1 - H GLU 85 - HB2 TYR 101 lone 1 93 - 1 - H GLU 85 - HB2 TYR 301 lone 1 93 - 1 - H GLU 93 - HB2 TYR 101 lone 0 92 - 1 - H GLU 93 - HB2 TYR 301 lone 0 92 - 1 - Peak 2377 from c13no.peaks (3.06, 3.06, 39.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * HB2 TYR 101 + HB2 TYR 101 OK 93 93 - 100 Peak 2378 from c13no.peaks (7.20, 1.86, 31.07 ppm; 4.06 A): 2 out of 2 assignments used, quality = 0.90: H ARG 71 + HB3 ARG 71 OK 76 76 - 100 - 3.8=100 H ARG 71 + HB3 ARG 271 OK 59 76 - 77 - 638/1.8=16, 1603/3.0=14, 1602/3.0=14, 1066/4.6=11...(22) Peak 2379 from c13no.peaks (1.86, 1.86, 31.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.77: * HB3 ARG 71 + HB3 ARG 71 OK 77 77 - 100 Peak 2380 from c13no.peaks (4.64, 3.15, 30.21 ppm; 3.25 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2381 from c13no.peaks (4.76, 3.15, 30.21 ppm; 4.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2382 from c13no.peaks (7.28, 2.95, 43.92 ppm; 4.76 A): 6 out of 24 assignments used, quality = 0.85: * H ARG 58 + HD2 ARG 58 OK 46 61 - 76 - 6.0=49, 657/3.0=17, 651/3.0=10, 651/3.5=8...(14) H ARG 58 + HD2 ARG 258 OK 44 61 - 72 - 657/3.0=16, 1524/3.6=10, 651/3.0=9, 1527/3.6=9...(22) H LEU 50 + HD2 ARG 252 OK 19 89 - 21 - 602/3.5=8, 757/6.1=4, 592/3.5=3, 593/8.8=2...(6) H LEU 50 + HD2 ARG 52 OK 18 89 - 20 - 602/3.6=7, 593/8.2=3, 757/6.3=3, 592/3.6=3...(6) H ARG 58 + HD2 ARG 252 OK 15 72 - 21 - 1528/6.1=9, 661/8.8=3, 2243/8.8=2, 8.3/2125=2 H ARG 58 + HD2 ARG 52 OK 14 72 - 19 - 1528/6.3=7, 661/8.6=3, 2243/8.6=2, 8.3/2125=2 H LEU 50 - HD2 ARG 58 lone 7 77 - 9 - 1527/3.5=2, 1524/3.5=2, 1527/6.2=2 H LEU 50 - HD2 ARG 258 lone 7 77 - 9 - 1527/3.6=2, 1524/3.6=2, 1527/6.4=1 H ARG 58 - HD2 ARG 294 poor 4 38 - 11 - 662/1.8=4, 658/8.1=1 H ARG 58 - HD2 ARG 94 poor 4 38 - 10 - 662/1.8=3 HZ PHE 41 - HD2 ARG 58 lone 4 70 - 6 - 1527/3.5=1 HZ PHE 41 - HD2 ARG 258 lone 4 70 - 5 - 1527/3.6=1 QE PHE 41 - HD2 ARG 252 lone 4 76 - 5 - 757/6.1=1 QE PHE 41 - HD2 ARG 52 lone 4 76 - 5 - 757/6.3=1 QE PHE 41 - HD2 ARG 58 lone 4 64 - 6 - 1527/3.5=1 QE PHE 41 - HD2 ARG 258 lone 4 64 - 6 - 1527/3.6=1 HZ PHE 41 - HD2 ARG 52 lone 3 82 - 3 - HZ PHE 41 - HD2 ARG 252 lone 3 82 - 3 - HZ PHE 41 - HD2 ARG 294 lone 1 45 - 3 - 143/1.8=2 QE PHE 41 - HD2 ARG 294 lone 1 41 - 3 - ~143=1 HZ PHE 41 - HD2 ARG 94 lone 1 45 - 3 - 143/1.8=2 QE PHE 41 - HD2 ARG 94 lone 1 41 - 2 - ~143=1 H LEU 50 - HD2 ARG 94 lone 1 50 - 1 - H LEU 50 - HD2 ARG 294 lone 1 50 - 1 - Peak 2383 from c13no.peaks (0.28, 3.81, 60.97 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.87: QD1 LEU 66 + HA SER 263 OK 64 97 - 67 - 2.1/2708=17, 2.1/1967=13, 3.1/1966=13, 3.1/1965=11...(17) * QD1 LEU 66 + HA SER 63 OK 63 97 - 66 - 2.1/2708=17, 2.1/1967=13, 3.1/1966=12, 3.1/1965=11...(17) Peak 2384 from c13no.peaks (3.05, 0.81, 23.15 ppm; 4.18 A): 4 out of 8 assignments used, quality = 0.86: HB3 PHE 41 + QD2 LEU 250 OK 58 99 - 58 - 1611=17, 2.4/2507=12, 2107/2.1=11, 4.3/507=9...(14) * HB3 PHE 41 + QD2 LEU 50 OK 57 99 - 58 - 1611=16, 2.4/2507=12, 2107/2.1=11, 4.3/507=9...(14) HB3 TYR 87 + QD2 LEU 250 OK 11 99 - 12 - 441/5.1=3, 2107/2.1=3, 745/7.4=3 HB3 TYR 87 + QD2 LEU 50 OK 10 99 - 11 - 441/5.2=3, 2107/2.1=2, 745/7.6=2 HE3 LYS 73 - QD2 LEU 250 lone 1 81 - 2 - HE3 LYS 73 - QD2 LEU 50 lone 1 81 - 2 - HB2 TYR 101 - QD2 LEU 250 lone 1 83 - 1 - HB2 TYR 101 - QD2 LEU 50 lone 1 83 - 1 - Peak 2385 from c13no.peaks (4.14, 0.81, 23.15 ppm; 2.93 A): 4 out of 20 assignments used, quality = 0.89: HA LEU 50 + QD2 LEU 250 OK 69 95 - 72 - 319=17, 3.0/2472=9, 3.0/2470=8, 3.7/798=7...(30) * HA LEU 50 + QD2 LEU 50 OK 58 95 - 61 - 3.9=44, 3.0/596=7, 1343/2.1=6, 3.6/437=6...(10) HB THR 68 + QD2 LEU 50 OK 10 95 - 11 - 787/3.1=2, 2.1/1259=1, 1343/2.1=1, 797/2.1=1 HB THR 68 + QD2 LEU 250 OK 10 95 - 11 - 787/3.1=1, 2.1/1259=1, 1343/2.1=1, 797/2.1=1 HB THR 64 - QD2 LEU 250 lone 8 95 - 8 - ~1680=2, 787/3.1=1 HB THR 64 - QD2 LEU 50 lone 8 95 - 8 - ~1680=2, 787/3.1=1 HA ALA 55 - QD2 LEU 50 lone 6 98 - 6 - 319=2 HA ALA 55 - QD2 LEU 250 lone 6 98 - 6 - 319=2 HA LEU 54 - QD2 LEU 250 lone 3 96 - 3 - HA LEU 54 - QD2 LEU 50 lone 3 96 - 3 - HA GLU 91 - QD2 LEU 250 lone 2 99 - 2 - HA GLU 91 - QD2 LEU 50 lone 2 99 - 2 - HA GLN 81 - QD2 LEU 250 lone 2 99 - 2 - HA GLN 81 - QD2 LEU 50 lone 2 99 - 2 - HA LYS 80 - QD2 LEU 250 lone 2 90 - 2 - HA LYS 80 - QD2 LEU 50 lone 2 90 - 2 - HA ARG 78 - QD2 LEU 250 lone 1 83 - 1 - HA ARG 78 - QD2 LEU 50 lone 1 83 - 1 - HA GLU 93 - QD2 LEU 250 lone 0 69 - 1 - HA GLU 93 - QD2 LEU 50 lone 0 69 - 1 - Peak 2386 from c13no.peaks (8.14, 0.80, 23.15 ppm; 4.35 A): 4 out of 16 assignments used, quality = 0.66: H ASP 42 + QD2 LEU 250 OK 34 79 - 44 - 507=14, 4.3/1611=11, 4.6/2507=8, 1578/2.1=8...(9) H ASP 42 + QD2 LEU 50 OK 34 79 - 43 - 507=13, 4.3/1611=11, 4.6/2507=8, 1578/2.1=8...(9) H GLY 48 + QD2 LEU 250 OK 11 79 - 14 - 7.6/596=4, 694/6.5=4, 689/7.3=3, 688/8.4=2 H GLY 48 + QD2 LEU 50 OK 11 79 - 14 - 7.6/596=4, 689/6.9=4, 694/6.4=4, 692/3.9=1 H THR 68 - QD2 LEU 50 poor 10 92 - 11 - 850/3.1=2, 4.0/1259=2, 3.9/2385=2, ~857=1 H THR 68 - QD2 LEU 250 poor 10 92 - 11 - 850/3.1=2, 4.0/1259=2, 3.9/2385=2, ~857=1 H ALA 95 - QD2 LEU 250 lone 4 99 - 4 - 60/8.5=1, 56/8.5=1 H TYR 87 - QD2 LEU 250 lone 4 99 - 4 - 4.0/2384=2 H ALA 95 - QD2 LEU 50 lone 3 99 - 3 - 56/8.9=1, 60/8.9=1 H TYR 87 - QD2 LEU 50 lone 3 99 - 3 - 4.0/2384=2 H SER 100 - QD2 LEU 50 lone 1 99 - 1 - H SER 100 - QD2 LEU 250 lone 1 99 - 1 - H MET 98 - QD2 LEU 50 lone 1 90 - 1 - H MET 98 - QD2 LEU 250 lone 1 90 - 1 - H GLY 97 - QD2 LEU 250 lone 1 69 - 1 - H GLY 97 - QD2 LEU 50 lone 1 69 - 1 - Peak 2387 from c13no.peaks (7.53, 1.88, 30.86 ppm; 4.05 A): 2 out of 32 assignments used, quality = 0.94: * H HIS 75 + HB3 HIS 75 OK 87 87 - 100 - 4.0=100 H HIS 75 + HB3 HIS 275 OK 50 87 - 57 - 1280/4.7=9, 2026/1.8=9, 520/3.0=8, 519=7...(19) H ARG 78 - HB3 HIS 275 OK 29 92 - 31 - 2026/1.8=5, 2416/3.0=5, 614/4.7=4, 7.9/2388=2...(12) H ARG 78 - HB3 HIS 75 OK 25 92 - 27 - 2026/1.8=5, 2416/3.0=4, 614/4.7=4, 826/7.9=2...(9) H HIS 75 - HB3 ARG 271 poor 9 81 - 12 - 4.0/2027=2, 5.7/2391=1, 2.9/2571=1, 519=1 H ARG 78 - HB3 ARG 71 poor 9 86 - 11 - 774/3.0=5, 774=2 H ARG 78 - HB3 ARG 271 poor 9 86 - 11 - 774/3.0=5, 774=2 H HIS 75 - HB3 ARG 71 poor 9 81 - 11 - 4.0/2027=2, 2.9/2571=1, 5.7/2391=1, 519=1 H ARG 78 - HB2 GLU 240 lone 3 82 - 4 - H ARG 78 - HB2 GLU 40 lone 3 82 - 4 - H LEU 45 - HB3 ARG 271 lone 2 57 - 4 - 774/3.0=2 H LEU 45 - HB3 HIS 275 lone 2 63 - 4 - H LEU 45 - HB3 HIS 75 lone 2 63 - 4 - H LEU 45 - HB3 ARG 71 lone 2 57 - 4 - 774/3.0=2 H HIS 75 - HB3 ARG 294 lone 2 49 - 4 - 526/3.0=1 H HIS 75 - HB3 ARG 94 lone 2 49 - 4 - 526/3.0=1 H HIS 75 - HB2 GLU 240 lone 2 76 - 2 - H HIS 75 - HB2 GLU 40 lone 2 76 - 2 - HE21 GLN 81 - HB3 HIS 275 lone 2 89 - 2 - HE21 GLN 81 - HB3 HIS 75 lone 2 89 - 2 - HE21 GLN 81 - HB2 GLU 40 lone 2 78 - 2 - ~590=1 HE21 GLN 81 - HB2 GLU 240 lone 2 78 - 2 - ~590=1 H ARG 78 - HB3 ARG 94 lone 1 53 - 3 - H ARG 78 - HB3 ARG 294 lone 1 53 - 3 - H LEU 45 - HB2 GLU 40 lone 1 53 - 2 - H LEU 45 - HB2 GLU 240 lone 1 53 - 2 - HE21 GLN 81 - HB3 ARG 94 lone 1 50 - 2 - HE21 GLN 81 - HB3 ARG 294 lone 1 50 - 2 - HE21 GLN 81 - HB3 ARG 71 lone 1 83 - 1 - HE21 GLN 81 - HB3 ARG 271 lone 1 83 - 1 - H LEU 45 - HB3 ARG 294 lone 0 32 - 1 - H LEU 45 - HB3 ARG 94 lone 0 32 - 1 - Peak 2388 from c13no.peaks (7.65, 1.88, 30.86 ppm; 4.37 A): 3 out of 16 assignments used, quality = 0.94: * H LYS 76 + HB3 HIS 75 OK 82 88 - 93 - 4.7=83, 2028/1.8=22, 1280/4.0=16, 615/4.0=8...(14) H LYS 76 + HB3 HIS 275 OK 64 88 - 73 - 2028/1.8=18, 1280/3.9=15, 2025/3.0=13, 1961/5.9=8...(22) H LYS 76 + HB3 ARG 271 OK 10 82 - 12 - 2184/9.0=3, 4.7/2027=2, 6.4/2391=1, 3.6/2571=1 H LYS 76 - HB3 ARG 71 poor 9 82 - 11 - 2184/8.9=3, 4.7/2027=2, 3.6/2571=1, 6.4/2391=1 H LYS 76 - HB2 GLU 240 lone 2 77 - 2 - H LYS 76 - HB2 GLU 40 lone 2 77 - 2 - H LYS 76 - HB3 ARG 294 lone 1 50 - 3 - H LYS 76 - HB3 ARG 94 lone 1 50 - 3 - HE21 GLN 89 - HB3 HIS 275 lone 1 63 - 1 - HE21 GLN 89 - HB3 HIS 75 lone 1 63 - 1 - HE21 GLN 89 - HB3 ARG 71 lone 0 57 - 1 - HE21 GLN 89 - HB3 ARG 271 lone 0 57 - 1 - HE21 GLN 89 - HB2 GLU 40 lone 0 53 - 1 - HE21 GLN 89 - HB2 GLU 240 lone 0 53 - 1 - HE21 GLN 89 - HB3 ARG 94 lone 0 32 - 1 - HE21 GLN 89 - HB3 ARG 294 lone 0 32 - 1 - Peak 2389 from c13no.peaks (4.12, 1.88, 30.86 ppm; 3.78 A): 2 out of 80 assignments used, quality = 0.93: HA HIS 75 + HB3 HIS 75 OK 86 86 - 100 - 3.0=100 HA HIS 75 + HB3 HIS 275 OK 50 86 - 58 - 3.6/2388=8, 184/1.8=7, 2571=7, 2025/4.7=6...(21) HA ARG 78 - HB3 HIS 275 OK 18 92 - 20 - 3.0/2387=3, ~2026=3, 676/1.8=2, ~2416=2...(9) HB THR 68 - HB3 ARG 271 OK 18 80 - 22 - ~1887=5, ~17=4, 3.0/1886=3, ~1885=2...(8) HB THR 68 - HB3 ARG 71 OK 17 80 - 21 - ~1887=5, ~17=4, 3.0/1886=2, ~1885=2...(8) HA ARG 78 - HB3 HIS 75 OK 17 92 - 18 - 3.0/2387=2, ~2026=2, 676/1.8=2, ~2416=2...(9) HA HIS 75 - HB3 ARG 271 poor 9 80 - 11 - 2571=2, 3.0/2027=2, 4.7/2391=2, 2571/3.0=1 HA HIS 75 - HB3 ARG 71 poor 9 80 - 11 - 2571=2, 3.0/2027=2, 4.7/214=2, 2571/3.0=1 HA LYS 80 - HB3 ARG 71 lone 7 84 - 8 - ~552=2, ~549=1 HA LYS 80 - HB3 ARG 271 lone 6 84 - 8 - ~552=2, ~549=1 HB THR 64 - HB2 GLU 240 lone 6 75 - 7 - 2182/8.2=2, 2552/6.3=1, 2180/3.0=1 HB THR 68 - HB3 HIS 275 lone 5 86 - 5 - HB THR 64 - HB2 GLU 40 lone 4 75 - 6 - 2552/5.7=2, 2180/3.0=1 HB THR 64 - HB3 HIS 275 lone 4 86 - 5 - 3.0/1880=1, ~2631=1 HB THR 64 - HB3 HIS 75 lone 4 86 - 5 - 3.0/1880=1, ~2631=1 HB THR 68 - HB3 HIS 75 lone 4 86 - 5 - HA ARG 78 - HB3 ARG 71 lone 4 86 - 5 - ~774=2, 3.0/774=1 HA ARG 78 - HB3 ARG 271 lone 4 86 - 5 - ~774=2, 3.0/774=1 HA LYS 80 - HB3 HIS 275 lone 4 90 - 5 - HA LYS 80 - HB3 HIS 75 lone 4 90 - 4 - HB THR 64 - HB3 ARG 271 lone 4 80 - 5 - 3.0/1880=1 HB THR 64 - HB3 ARG 71 lone 4 80 - 5 - 3.0/1880=1 HA GLU 91 - HB3 ARG 94 lone 4 38 - 10 - 174/3.9=6 HA LEU 54 - HB3 ARG 271 lone 3 79 - 4 - HA ARG 78 - HB2 GLU 240 lone 3 81 - 4 - HA ARG 78 - HB2 GLU 40 lone 3 81 - 4 - HA LEU 54 - HB3 ARG 71 lone 3 79 - 4 - HB THR 68 - HB3 ARG 94 lone 3 48 - 6 - ~52=1 HB THR 68 - HB3 ARG 294 lone 3 48 - 5 - ~52=1 HA LYS 80 - HB3 ARG 294 lone 3 51 - 5 - 174/4.0=2 HA LYS 80 - HB3 ARG 94 lone 3 51 - 5 - 174/3.9=2 HA ASP 62 - HB3 HIS 275 lone 2 55 - 4 - HA ASP 62 - HB3 HIS 75 lone 2 55 - 4 - HA LEU 54 - HB3 HIS 275 lone 2 85 - 2 - HA LEU 54 - HB3 HIS 75 lone 2 85 - 2 - HB THR 64 - HB3 ARG 294 lone 2 48 - 4 - HA GLN 81 - HB3 ARG 294 lone 2 31 - 6 - 174/4.0=2, ~264=1, ~2422=1 HA GLN 81 - HB3 ARG 94 lone 2 31 - 6 - 174/3.9=2, ~264=1, ~2422=1 HA LEU 54 - HB3 ARG 294 lone 2 47 - 4 - HB THR 64 - HB3 ARG 94 lone 2 48 - 4 - HA LEU 54 - HB3 ARG 94 lone 2 47 - 4 - HA GLU 91 - HB3 ARG 294 lone 2 38 - 5 - 174/4.0=2 HA LEU 54 - HB2 GLU 240 lone 2 74 - 2 - ~287=1 HA LEU 54 - HB2 GLU 40 lone 2 74 - 2 - ~287=1 HA HIS 75 - HB3 ARG 294 lone 2 48 - 3 - HB THR 68 - HB2 GLU 40 lone 2 75 - 2 - HA HIS 75 - HB3 ARG 94 lone 2 48 - 3 - HA HIS 75 - HB2 GLU 240 lone 2 75 - 2 - HB THR 68 - HB2 GLU 240 lone 2 75 - 2 - HA HIS 75 - HB2 GLU 40 lone 2 75 - 2 - HA ARG 78 - HB3 ARG 94 lone 2 53 - 3 - HA ARG 78 - HB3 ARG 294 lone 2 53 - 3 - HA ALA 55 - HB3 ARG 271 lone 1 75 - 2 - HA ALA 55 - HB3 ARG 71 lone 1 75 - 2 - HA GLU 91 - HB2 GLU 240 lone 1 61 - 2 - HA GLU 91 - HB2 GLU 40 lone 1 61 - 2 - HA ALA 55 - HB3 ARG 294 lone 1 44 - 3 - HA LYS 80 - HB2 GLU 40 lone 1 79 - 1 - HA ALA 55 - HB3 ARG 94 lone 1 44 - 3 - HA LYS 80 - HB2 GLU 240 lone 1 79 - 1 - HA ASP 62 - HB3 ARG 271 lone 1 50 - 2 - HA ASP 62 - HB3 ARG 71 lone 1 50 - 2 - HA ALA 55 - HB2 GLU 40 lone 1 70 - 1 - HA ALA 55 - HB3 HIS 275 lone 1 81 - 1 - HA ALA 55 - HB2 GLU 240 lone 1 70 - 1 - HA ALA 55 - HB3 HIS 75 lone 1 81 - 1 - HA GLN 81 - HB3 ARG 71 lone 1 55 - 2 - HA GLN 81 - HB3 ARG 271 lone 1 55 - 2 - HA ASP 62 - HB2 GLU 240 lone 1 47 - 2 - HA ASP 62 - HB2 GLU 40 lone 1 47 - 2 - HA GLN 81 - HB3 HIS 275 lone 1 60 - 1 - HA GLN 81 - HB3 HIS 75 lone 1 60 - 1 - HA GLU 91 - HB3 ARG 271 lone 1 66 - 1 - HA GLU 91 - HB3 ARG 71 lone 1 66 - 1 - HA GLU 91 - HB3 HIS 275 lone 1 71 - 1 - HA GLU 91 - HB3 HIS 75 lone 1 71 - 1 - HA ASP 62 - HB3 ARG 294 lone 1 28 - 2 - HA ASP 62 - HB3 ARG 94 lone 1 28 - 2 - HA GLN 81 - HB2 GLU 40 lone 0 51 - 1 - HA GLN 81 - HB2 GLU 240 lone 0 51 - 1 - Peak 2390 from c13no.peaks (1.88, 1.88, 30.86 ppm; diagonal): 3 out of 4 assignments used, quality = 0.99: * HB3 HIS 75 + HB3 HIS 75 OK 90 90 - 100 HB2 GLU 40 + HB2 GLU 40 OK 70 70 - 100 HB3 ARG 71 + HB3 ARG 71 OK 69 69 - 100 HB3 ARG 94 - HB3 ARG 94 OK 44 44 - 100 Peak 2391 from c13no.peaks (7.12, 1.88, 30.86 ppm; 4.80 A): 3 out of 24 assignments used, quality = 0.95: HD2 HIS 75 + HB3 HIS 75 OK 88 88 - 100 - 4.0=100 HD2 HIS 75 + HB3 HIS 275 OK 42 88 - 47 - 2408/1.8=11, 615/4.7=7, 6.4/2388=6, 1964/5.9=5...(12) HD2 HIS 75 + HB3 ARG 271 OK 30 82 - 37 - 287/6.3=9, 2456/6.0=9, 201/7.1=7, 214=5...(9) HD2 HIS 75 - HB3 ARG 71 OK 29 82 - 35 - 287/6.6=8, 2456/6.1=8, 201/7.1=7, 214=4...(9) QD TYR 87 - HB3 HIS 275 lone 8 89 - 9 - 1964/5.9=3, 2408/1.8=2, 615/4.7=1 QD TYR 87 - HB2 GLU 40 poor 8 78 - 10 - ~275=5, 80/1.8=2 QD TYR 87 - HB2 GLU 240 poor 8 78 - 10 - ~275=5, 80/1.8=2, 75/4.0=1 QD TYR 87 - HB3 HIS 75 lone 7 89 - 8 - 1964/6.5=2, 2408/1.8=2, 615/4.7=1 HD22 ASN 65 - HB2 GLU 40 poor 6 57 - 10 - ~1044=3, 1573/3.0=3, 1573/5.7=2, 5.4/1512=1 HD22 ASN 65 - HB2 GLU 240 lone 6 57 - 10 - ~1044=2, 1573/3.0=2, 1573/6.3=2, 5.4/1512=1 HD22 ASN 65 - HB3 HIS 275 lone 5 67 - 7 - HD22 ASN 65 - HB3 HIS 75 lone 4 67 - 6 - HD22 ASN 65 - HB3 ARG 271 lone 4 61 - 7 - 2455/6.0=2 HD22 ASN 65 - HB3 ARG 71 lone 4 61 - 7 - 2455/6.1=2 HD22 ASN 65 - HB3 ARG 294 lone 2 35 - 6 - QD TYR 87 - HB3 ARG 271 lone 2 83 - 2 - QD TYR 87 - HB3 ARG 71 lone 2 83 - 2 - HD2 HIS 75 - HB3 ARG 294 lone 2 50 - 3 - HD2 HIS 75 - HB3 ARG 94 lone 2 50 - 3 - HD2 HIS 75 - HB2 GLU 240 lone 2 77 - 2 - HD2 HIS 75 - HB2 GLU 40 lone 2 77 - 2 - HD22 ASN 65 - HB3 ARG 94 lone 2 35 - 4 - QD TYR 87 - HB3 ARG 94 lone 2 50 - 3 - QD TYR 87 - HB3 ARG 294 lone 2 50 - 3 - Peak 2392 from c13no.peaks (7.12, 3.15, 30.21 ppm; 4.04 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2393 from c13no.peaks (4.64, 3.10, 30.54 ppm; 3.18 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2394 from c13no.peaks (7.08, 3.10, 30.54 ppm; 3.89 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2395 from c13no.peaks (7.50, 3.10, 30.54 ppm; 5.06 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2396 from c13no.peaks (8.23, 3.10, 30.54 ppm; 5.04 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2397 from c13no.peaks (8.71, 2.94, 31.51 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.99: * H CYS 53 + HB2 CYS 53 OK 97 97 - 100 - 4.0=100 H CYS 53 + HB2 CYS 253 OK 68 97 - 70 - 754/1.8=15, 753=15, 3.0/2240=13, 759/3.0=13...(15) H ARG 52 - HB2 CYS 53 OK 28 68 - 41 - 7.0=22, 4.6/753=10, 2398/1.8=5, 2116/7.2=2...(8) H ARG 52 - HB2 CYS 253 OK 19 68 - 28 - 4.6/753=7, 6.5/2240=5, 7.0/2230=4, 2398/1.8=3...(10) HD21 ASN 65 - HB2 CYS 53 OK 11 90 - 13 - 8.1/2235=3, 2398/1.8=1, 8.1/1882=1, 1.7/1055=1 HD21 ASN 65 - HB2 CYS 253 OK 11 90 - 12 - 8.1/2235=4, 2398/1.8=1, 8.1/1882=1, 1.7/1055=1 Peak 2398 from c13no.peaks (8.71, 2.77, 31.51 ppm; 4.13 A): 2 out of 6 assignments used, quality = 1.00: * H CYS 53 + HB3 CYS 53 OK 99 99 - 100 - 4.0=100 H CYS 53 + HB3 CYS 253 OK 70 99 - 70 - 754=18, 3.0/2244=14, 753/1.8=13, 759/3.0=12...(16) H ARG 52 - HB3 CYS 53 OK 28 71 - 39 - 7.0=20, 4.6/754=11, 2397/1.8=4, 2116/7.2=2...(8) H ARG 52 - HB3 CYS 253 OK 20 71 - 29 - 4.6/754=8, 6.5/2244=5, 7.0/2230=3, 2397/1.8=3...(11) HD21 ASN 65 - HB3 CYS 53 lone 9 93 - 9 - 8.1/2239=3, 2397/1.8=2, ~1055=1 HD21 ASN 65 - HB3 CYS 253 lone 8 93 - 9 - 8.1/2239=3, 2397/1.8=2, ~1055=1 Peak 2399 from c13no.peaks (8.38, 1.42, 19.55 ppm; 3.33 A): 2 out of 8 assignments used, quality = 0.74: * H ALA 55 + QB ALA 55 OK 61 61 - 100 - 2.9=100 H ALA 55 + QB ALA 255 OK 34 61 - 57 - 795=11, 444/3.6=9, 2135/2.1=9, 391/5.7=4...(22) H ALA 55 - QB ALA 239 lone 7 100 - 7 - 795=2 H ALA 55 - QB ALA 39 lone 7 100 - 6 - 795=2 HE1 HIS 69 - QB ALA 55 lone 1 33 - 2 - HE1 HIS 69 - QB ALA 255 lone 1 33 - 2 - HE1 HIS 69 - QB ALA 39 lone 0 65 - 1 - HE1 HIS 69 - QB ALA 239 lone 0 65 - 1 - Peak 2400 from c13no.peaks (3.65, 1.41, 19.55 ppm; 4.41 A): 0 out of 8 assignments used, low quality = 0.43: HD3 PRO 43 - QB ALA 39 OK 26 65 - 39 - 7.2/2299=6, 630/7.2=5, 1.8/2401=5, 5.6/2303=5...(13) HD3 PRO 43 - QB ALA 239 OK 24 65 - 37 - 630/7.0=6, 7.2/2299=5, 1.8/2401=5, 5.6/2303=5...(14) HA3 GLY 49 - QB ALA 39 lone 7 87 - 7 - 120/6.9=3, 1561/8.5=1 HA3 GLY 49 - QB ALA 239 lone 5 87 - 6 - 120/7.5=2, 1561/8.0=2 HA3 GLY 49 - QB ALA 255 lone 1 40 - 2 - HA3 GLY 49 - QB ALA 55 lone 1 40 - 2 - HD3 PRO 43 - QB ALA 55 lone 0 28 - 1 - HD3 PRO 43 - QB ALA 255 lone 0 28 - 1 - Peak 2401 from c13no.peaks (3.86, 1.41, 19.55 ppm; 4.21 A): 10 out of 28 assignments used, quality = 0.87: HD2 PRO 43 + QB ALA 39 OK 27 71 - 37 - 1.8/2400=14, 7.2/2299=5, 5.6/2303=4, 8.1/938=3...(11) HD2 PRO 43 + QB ALA 239 OK 26 71 - 36 - 1.8/2400=13, 7.2/2299=5, 5.6/2303=4, 398/7.0=3...(12) HA THR 64 + QB ALA 39 OK 18 86 - 21 - 5.3/155=6, ~2552=4, ~2180=3, ~248=3...(6) HA THR 64 + QB ALA 239 OK 18 86 - 21 - 5.3/155=6, ~2552=4, ~2180=3, ~248=3...(6) HD3 PRO 37 + QB ALA 239 OK 17 89 - 19 - 4.8/1753=4, 4.8/122=3, 5.6/1530=3, 4.8/1754=3...(6) HD2 PRO 37 + QB ALA 239 OK 17 89 - 19 - 4.8/1753=4, 4.8/122=3, 5.6/1530=3, 4.8/1754=3...(6) HD3 PRO 37 + QB ALA 39 OK 16 89 - 18 - 5.6/1530=5, 4.8/122=4, 4.8/1753=4, 4.8/1754=3 HD2 PRO 37 + QB ALA 39 OK 16 89 - 18 - 5.6/1530=5, 4.8/122=4, 4.8/1753=4, 4.8/1754=3 HA LEU 79 + QB ALA 239 OK 15 84 - 18 - 3.0/578=6, 8.0/2304=3, 8.0/2302=2, 2169/2.9=1 HA LEU 79 + QB ALA 39 OK 15 84 - 18 - 3.0/578=6, 8.0/2304=3, 8.0/2302=2, 2169/2.9=1 HA THR 64 - QB ALA 55 poor 7 39 - 17 - 1881/5.5=5, 5.3/155=3, 1880/5.5=2, 835/2.1=1...(6) HA THR 64 - QB ALA 255 poor 7 39 - 17 - 1881/5.7=4, 5.3/155=3, 1880/5.7=2, 835/2.1=1...(6) HB2 SER 100 - QB ALA 239 lone 4 82 - 5 - 929/7.5=1 HB2 SER 100 - QB ALA 39 lone 4 82 - 5 - 929/7.4=1 HA LEU 79 - QB ALA 55 lone 4 38 - 9 - 3.0/578=1, 2174/6.4=1 HA LEU 79 - QB ALA 255 lone 3 38 - 9 - 3.0/578=1 HD3 PRO 37 - QB ALA 255 lone 2 41 - 6 - 4.8/1754=1, 4.8/1753=1 HD2 PRO 37 - QB ALA 255 lone 2 41 - 6 - 4.8/1754=1, 4.8/1753=1 HD2 PRO 37 - QB ALA 55 lone 2 41 - 6 - 4.8/1754=1, 4.8/1753=1 HD3 PRO 37 - QB ALA 55 lone 2 41 - 6 - 4.8/1754=1, 4.8/1753=1 HB3 SER 88 - QB ALA 239 lone 1 69 - 2 - HB3 SER 88 - QB ALA 39 lone 1 69 - 2 - HD2 PRO 43 - QB ALA 55 lone 1 31 - 2 - HD2 PRO 43 - QB ALA 255 lone 1 31 - 2 - HB2 SER 100 - QB ALA 55 lone 0 37 - 1 - HB2 SER 100 - QB ALA 255 lone 0 37 - 1 - HB3 SER 88 - QB ALA 55 lone 0 30 - 1 - HB3 SER 88 - QB ALA 255 lone 0 30 - 1 - Peak 2402 from c13no.peaks (4.31, 1.41, 19.55 ppm; 2.81 A): 4 out of 20 assignments used, quality = 0.94: HA ALA 39 + QB ALA 39 OK 87 87 - 100 - 2.1=100 HA GLU 40 + QB ALA 39 OK 29 75 - 39 - 5.0=18, 3.0/273=7, 3.6/938=5, ~2315=5...(9) HA ALA 39 + QB ALA 239 OK 21 87 - 24 - 2314=4, 3.0/35=3, 2316/2.9=3, 2315/3.6=3...(11) HA GLU 40 + QB ALA 239 OK 11 75 - 15 - 3.0/273=3, 3.6/938=2, ~276=2, 33/2.9=2...(7) HA ALA 96 - QB ALA 239 lone 7 88 - 8 - 370=6 HA ALA 96 - QB ALA 39 lone 7 88 - 8 - 370=5 HA LEU 82 - QB ALA 239 lone 3 67 - 4 - ~1677=1 HA LEU 82 - QB ALA 39 lone 3 67 - 4 - ~1677=1 HA ALA 96 - QB ALA 255 lone 2 43 - 4 - 370=3 HA ALA 96 - QB ALA 55 lone 2 43 - 4 - 370=3 HA VAL 102 - QB ALA 239 lone 1 59 - 2 - HA VAL 102 - QB ALA 39 lone 1 59 - 2 - HA ALA 39 - QB ALA 255 lone 1 42 - 3 - HA ALA 39 - QB ALA 55 lone 1 42 - 3 - HA GLU 40 - QB ALA 55 lone 1 34 - 2 - HA GLU 40 - QB ALA 255 lone 0 34 - 1 - HA LEU 82 - QB ALA 255 lone 0 30 - 1 - HA LEU 82 - QB ALA 55 lone 0 30 - 1 - HA VAL 102 - QB ALA 255 lone 0 26 - 0 - HA VAL 102 - QB ALA 55 lone 0 26 - 0 - Peak 2403 from c13no.peaks (8.26, 1.41, 19.55 ppm; 3.17 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2404 from c13no.peaks (7.08, 3.04, 30.54 ppm; 4.08 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2405 from c13no.peaks (2.98, 1.88, 30.86 ppm; 3.83 A): 3 out of 88 assignments used, quality = 0.97: * HB2 HIS 75 + HB3 HIS 75 OK 89 89 - 100 - 1.8=100 HB2 HIS 75 + HB3 HIS 275 OK 52 89 - 58 - 2028/4.7=8, 2027=7, 676/3.0=6, 4.7/2388=6...(19) HD2 ARG 94 + HB3 ARG 94 OK 47 50 - 95 - 3.9=94, 3.0/684=6, 6.3/57=6, 6.3/170=4 HE3 LYS 76 - HB3 HIS 275 OK 23 88 - 26 - 609/4.7=3, 184/3.0=3, 7.3/2388=3, ~2574=3...(12) HE3 LYS 76 - HB3 HIS 75 OK 20 88 - 22 - 7.3/2388=3, ~1446=3, ~2574=3, 184/3.0=2...(10) HB3 HIS 69 - HB3 ARG 271 OK 14 63 - 22 - 629/4.6=4, 1495/4.0=3, 1505/6.0=2, 4.0/492=2...(11) HB2 HIS 75 - HB3 ARG 271 OK 13 83 - 15 - 2027=3, 4.0/214=2, 2027/3.0=2, 3.0/2571=1...(6) HB2 HIS 75 - HB3 ARG 71 OK 12 83 - 15 - 2027=3, 4.0/214=2, 2027/3.0=2, 3.0/2571=1 HB3 HIS 69 - HB3 ARG 71 OK 11 63 - 17 - 629/4.7=3, 1495/3.8=3, 4.5/247=2, 1505/6.1=2...(6) HB3 HIS 69 - HB3 HIS 275 lone 7 69 - 10 - 5.3/54=1, 202/4.0=1 HB3 HIS 69 - HB3 HIS 75 lone 6 69 - 9 - 5.3/54=1, 202/4.0=1 HE3 LYS 67 - HB3 ARG 271 lone 6 86 - 7 - 2678/3.0=1 HE3 LYS 67 - HB3 ARG 71 lone 6 86 - 7 - 2678/3.0=1 HG SER 63 - HB3 HIS 275 lone 6 89 - 7 - ~2619=1, ~2675=1 HG SER 63 - HB3 HIS 75 lone 6 89 - 6 - ~2619=1, ~2675=1 HE3 LYS 67 - HB3 HIS 275 lone 6 92 - 6 - HE3 LYS 67 - HB3 HIS 75 lone 5 92 - 6 - HE3 LYS 80 - HB3 HIS 275 lone 5 87 - 5 - HG SER 63 - HB3 ARG 271 lone 4 83 - 5 - HD2 ARG 52 - HB2 GLU 240 lone 4 77 - 6 - ~275=5 HE3 LYS 80 - HB3 HIS 75 lone 4 87 - 5 - HG SER 63 - HB3 ARG 71 lone 4 83 - 5 - HD2 ARG 52 - HB2 GLU 40 lone 4 77 - 5 - ~275=4 HE3 LYS 80 - HB3 ARG 71 lone 3 81 - 4 - HE3 LYS 80 - HB3 ARG 271 lone 3 81 - 4 - HE3 LYS 76 - HB3 ARG 271 lone 3 82 - 4 - HE3 LYS 76 - HB3 ARG 71 lone 3 82 - 4 - HD2 ARG 94 - HB3 ARG 271 lone 3 82 - 3 - HD2 ARG 94 - HB3 ARG 71 lone 3 82 - 3 - HD2 ARG 52 - HB3 HIS 275 lone 3 88 - 3 - HD2 ARG 52 - HB3 HIS 75 lone 2 88 - 3 - HB2 TYR 59 - HB2 GLU 240 lone 2 59 - 4 - ~98=1, ~1769=1 HB2 TYR 59 - HB2 GLU 40 lone 2 59 - 3 - ~98=1 HB2 TYR 59 - HB3 ARG 271 lone 2 63 - 3 - HB2 TYR 59 - HB3 ARG 71 lone 2 63 - 3 - HD2 ARG 94 - HB3 HIS 275 lone 2 88 - 2 - HD2 ARG 94 - HB3 HIS 75 lone 2 88 - 2 - HE3 LYS 80 - HB2 GLU 40 lone 2 76 - 2 - HE3 LYS 80 - HB2 GLU 240 lone 2 76 - 2 - HB2 TYR 59 - HB3 HIS 275 lone 2 69 - 2 - HB2 TYR 59 - HB3 HIS 75 lone 1 69 - 2 - HB2 HIS 75 - HB2 GLU 240 lone 1 78 - 2 - HB2 HIS 75 - HB2 GLU 40 lone 1 78 - 2 - HB2 HIS 75 - HB3 ARG 294 lone 1 50 - 3 - HB2 HIS 75 - HB3 ARG 94 lone 1 50 - 3 - HG SER 63 - HB2 GLU 240 lone 1 78 - 2 - HG SER 63 - HB2 GLU 40 lone 1 78 - 1 - HD2 ARG 52 - HB3 ARG 271 lone 1 82 - 1 - HD2 ARG 52 - HB3 ARG 71 lone 1 82 - 1 - HE3 LYS 80 - HB3 ARG 94 lone 1 49 - 2 - HE3 LYS 80 - HB3 ARG 294 lone 1 49 - 2 - HE3 LYS 67 - HB2 GLU 40 lone 1 81 - 1 - HE3 LYS 67 - HB2 GLU 240 lone 1 81 - 1 - HD2 ARG 94 - HB3 ARG 294 lone 1 50 - 2 - HE3 LYS 67 - HB3 ARG 94 lone 1 53 - 2 - HE3 LYS 67 - HB3 ARG 294 lone 1 53 - 2 - HD3 ARG 52 - HB3 HIS 275 lone 1 58 - 1 - HB3 HIS 69 - HB2 GLU 40 lone 1 59 - 1 - HB3 HIS 69 - HB2 GLU 240 lone 1 59 - 1 - HD3 ARG 52 - HB3 HIS 75 lone 1 58 - 1 - HB3 HIS 69 - HB3 ARG 294 lone 1 36 - 2 - HB3 HIS 69 - HB3 ARG 94 lone 1 36 - 2 - HD2 ARG 94 - HB2 GLU 240 lone 1 77 - 1 - HD2 ARG 94 - HB2 GLU 40 lone 1 77 - 1 - HD2 ARG 58 - HB3 HIS 275 lone 1 53 - 1 - HD2 ARG 58 - HB3 HIS 75 lone 1 53 - 1 - HG SER 63 - HB3 ARG 294 lone 1 50 - 1 - HG SER 63 - HB3 ARG 94 lone 1 50 - 1 - HD2 ARG 58 - HB3 ARG 71 lone 1 48 - 1 - HD2 ARG 58 - HB3 ARG 271 lone 1 48 - 1 - HE3 LYS 76 - HB2 GLU 240 lone 1 77 - 1 - HE3 LYS 76 - HB2 GLU 40 lone 1 77 - 1 - HE3 LYS 76 - HB3 ARG 294 lone 1 50 - 1 - HE3 LYS 76 - HB3 ARG 94 lone 1 50 - 1 - HB2 TYR 59 - HB3 ARG 294 lone 0 36 - 1 - HB2 TYR 59 - HB3 ARG 94 lone 0 36 - 1 - HD2 ARG 58 - HB3 ARG 294 lone 0 27 - 1 - HD3 ARG 52 - HB3 ARG 271 lone 0 53 - 1 - HD3 ARG 52 - HB3 ARG 71 lone 0 53 - 1 - HD2 ARG 52 - HB3 ARG 294 lone 0 50 - 1 - HD2 ARG 52 - HB3 ARG 94 lone 0 50 - 1 - HD2 ARG 58 - HB3 ARG 94 lone 0 27 - 1 - HD3 ARG 52 - HB2 GLU 240 lone 0 49 - 1 - HD3 ARG 52 - HB2 GLU 40 lone 0 49 - 1 - HD2 ARG 58 - HB2 GLU 40 lone 0 45 - 0 - HD2 ARG 58 - HB2 GLU 240 lone 0 45 - 0 - HD3 ARG 52 - HB3 ARG 294 lone 0 29 - 1 - HD3 ARG 52 - HB3 ARG 94 lone 0 29 - 1 - Peak 2407 from c13no.peaks (7.12, 1.50, 26.00 ppm; 5.08 A): 4 out of 6 assignments used, quality = 0.82: HD2 HIS 75 + HG2 LYS 276 OK 54 94 - 58 - 217=15, 2681/1.8=14, 6.4/1925=9, 1964/4.1=9...(11) * HD2 HIS 75 + HG2 LYS 76 OK 50 94 - 53 - 217=13, 2681/1.8=13, 6.4/1925=10, 1964/4.1=9...(11) QD TYR 87 + HG2 LYS 276 OK 12 94 - 13 - 1964/4.1=4, 2681/1.8=3, 615/4.6=1 QD TYR 87 + HG2 LYS 76 OK 11 94 - 11 - 1964/4.1=4, 2681/1.8=3, 615/4.8=1 HD22 ASN 65 - HG2 LYS 276 lone 3 69 - 5 - 2681/1.8=1 HD22 ASN 65 - HG2 LYS 76 lone 3 69 - 5 - 2681/1.8=1 Peak 2408 from c13no.peaks (7.12, 2.98, 30.85 ppm; 4.97 A): 2 out of 6 assignments used, quality = 0.96: * HD2 HIS 75 + HB2 HIS 75 OK 92 92 - 100 - 4.0=100 HD2 HIS 75 + HB2 HIS 275 OK 49 92 - 53 - 6.4/2028=8, 4.7/676=7, 202=7, 4.0/2027=7...(14) QD TYR 87 - HB2 HIS 275 lone 9 92 - 10 - 1964/5.9=3, 2391/1.8=1, 615/4.7=1, 2407/7.9=1 QD TYR 87 - HB2 HIS 75 lone 8 92 - 9 - 1964/6.5=2, 615/4.7=1, 2391/1.8=1 HD22 ASN 65 - HB2 HIS 275 lone 4 56 - 7 - HD22 ASN 65 - HB2 HIS 75 lone 4 56 - 6 - Peak 2409 from c13no.peaks (9.32, 4.20, 47.05 ppm; 4.28 A): 2 out of 4 assignments used, quality = 0.99: * H GLY 47 + HA3 GLY 47 OK 97 97 - 100 - 3.0=100 H GLY 47 + HA3 GLY 247 OK 60 97 - 62 - 704=17, 705/1.8=14, 691/3.6=12, 3.0/2412=9...(12) H LEU 54 - HA3 GLY 247 lone 4 96 - 4 - ~703=1 H LEU 54 - HA3 GLY 47 lone 4 96 - 4 - ~703=1 Peak 2410 from c13no.peaks (4.34, 4.20, 47.05 ppm; 4.57 A): 0 out of 2 assignments used, low quality = 0.00: HA ASN 65 - HA3 GLY 247 lone 3 99 - 3 - 5.3/2630=2 HA ASN 65 - HA3 GLY 47 lone 3 99 - 3 - 5.3/2630=2 Peak 2411 from c13no.peaks (4.19, 4.20, 47.05 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA3 GLY 47 + HA3 GLY 47 OK 99 99 - 100 Peak 2412 from c13no.peaks (4.09, 4.20, 47.05 ppm; 3.11 A): 1 out of 6 assignments used, quality = 0.97: * HA2 GLY 47 + HA3 GLY 47 OK 97 97 - 100 - 1.8=100 HA2 GLY 47 - HA3 GLY 247 OK 33 97 - 34 - 3.0/704=6, 2075/3.0=6, 3.6/692=4, ~2409=4...(11) HA ASP 62 - HA3 GLY 247 lone 6 99 - 6 - 5.4/2413=2, 2144/284=1, 2144/284=1 HA ASP 62 - HA3 GLY 47 lone 5 99 - 5 - 5.4/2413=2, 2144/284=1, 2144/284=1 HA HIS 75 - HA3 GLY 247 lone 4 85 - 5 - 7.0/834=2, 2.9/526=1 HA HIS 75 - HA3 GLY 47 lone 4 85 - 5 - 7.0/834=1, 2.9/526=1 Peak 2413 from c13no.peaks (3.95, 4.20, 47.05 ppm; 3.87 A): 4 out of 4 assignments used, quality = 0.67: HA2 GLY 49 + HA3 GLY 47 OK 31 84 - 37 - 2555/1.8=11, 8.1=11, 694/3.6=9, 707/3.0=6...(7) HA2 GLY 49 + HA3 GLY 247 OK 29 84 - 35 - 2555/1.8=10, 694/3.6=9, 707/3.0=7, 6.1/692=3...(10) HA ILE 61 + HA3 GLY 247 OK 19 82 - 23 - 2555/1.8=7, 707/3.0=4, 694/3.6=3, ~2636=2 * HA ILE 61 + HA3 GLY 47 OK 18 82 - 21 - 2555/1.8=7, 707/3.0=4, 694/3.6=3, ~2636=2 Peak 2414 from c13no.peaks (4.15, 2.95, 27.30 ppm; 5.02 A): 7 out of 20 assignments used, quality = 0.87: HB THR 68 + HB3 HIS 69 OK 50 77 - 65 - 7.4=32, ~51=16, 4.6/1943=15, 3.9/856=8...(9) HB THR 68 + HB3 HIS 269 OK 43 77 - 56 - ~51=11, 4.6/1943=10, 2170/3.9=8, 6.0/788=7...(15) HB THR 64 + HB3 HIS 269 OK 21 77 - 27 - 3.0/2631=5, ~2630=4, 4.0/1944=4, 2170/3.9=4...(8) HB THR 64 + HB3 HIS 69 OK 20 77 - 26 - 3.0/2631=5, ~2630=4, 2170/4.0=4, 4.0/1944=4...(8) HA GLN 81 + HB3 HIS 269 OK 11 91 - 12 - 6.5/1943=2, ~512=1, 3.6/1944=1, 3.9/1419=1 HA GLN 81 + HB3 HIS 69 OK 10 91 - 11 - 6.5/1943=2, ~512=1, 3.6/1944=1, 3.9/1419=1 HA LYS 80 + HB3 HIS 269 OK 10 70 - 14 - 3.0/1943=4, ~1948=3, ~2458=2, 486/3.9=1 HA LYS 80 - HB3 HIS 69 poor 10 70 - 14 - 3.0/1943=4, ~1948=3, ~2458=2, 486/4.0=1 HA LEU 54 - HB3 HIS 269 lone 5 79 - 7 - 2425/5.3=2 HA LEU 54 - HB3 HIS 69 lone 5 79 - 7 - 2425/5.3=2 HA LEU 50 - HB3 HIS 269 lone 5 89 - 5 - 317/6.4=1 HA LEU 50 - HB3 HIS 69 lone 4 89 - 5 - HA ARG 78 - HB3 HIS 269 lone 3 61 - 5 - 6.8/1943=2 HA ARG 78 - HB3 HIS 69 lone 3 61 - 5 - 6.8/1943=2 HA ALA 55 - HB3 HIS 269 lone 3 83 - 3 - HA ALA 55 - HB3 HIS 69 lone 3 83 - 3 - HA GLU 91 - HB3 HIS 269 lone 2 88 - 3 - HA GLU 91 - HB3 HIS 69 lone 2 88 - 3 - HA GLU 93 - HB3 HIS 269 lone 1 70 - 2 - HA GLU 93 - HB3 HIS 69 lone 1 70 - 2 - Peak 2416 from c13no.peaks (7.54, 4.11, 59.95 ppm; 3.73 A): 4 out of 8 assignments used, quality = 0.92: H HIS 75 + HA HIS 75 OK 75 75 - 100 - 2.9=100 H HIS 75 + HA HIS 275 OK 37 75 - 49 - 520=8, 1280/3.6=7, 4.6/2025=7, 4.0/676=5...(18) H ARG 78 + HA HIS 275 OK 29 96 - 30 - 768=5, 614/3.6=4, 2387/3.0=2, 7.9/2025=2...(10) * H ARG 78 + HA HIS 75 OK 26 96 - 27 - 768=4, 614/3.6=4, 826/7.0=2, 5.1/2570=2...(8) QE PHE 70 - HA HIS 275 lone 4 80 - 5 - 135/6.4=3 QE PHE 70 - HA HIS 75 lone 4 80 - 5 - 135/6.4=3 HE21 GLN 81 - HA HIS 275 lone 2 99 - 1 - HE21 GLN 81 - HA HIS 75 lone 1 99 - 1 - Peak 2417 from c13no.peaks (7.61, 4.03, 59.35 ppm; 4.36 A): 4 out of 6 assignments used, quality = 0.84: H LYS 80 + HA LYS 277 OK 39 96 - 40 - 547=11, 577/6.9=5, 2168/8.4=2, 7.5/2311=2...(15) H LYS 76 + HA LYS 277 OK 37 58 - 63 - 827/3.0=11, 1537=10, 4.7/2265=7, ~831=6...(26) H LYS 76 + HA LYS 77 OK 37 58 - 63 - 6.5=31, 827/3.0=12, 3.7/2577=5, 6.1/2682=5...(18) * H LYS 80 + HA LYS 77 OK 35 96 - 36 - 547=10, 577/6.8=6, 551/7.0=2, 541/5.4=2...(14) H HIS 69 - HA LYS 277 lone 2 69 - 3 - H HIS 69 - HA LYS 77 lone 2 69 - 2 - Peak 2418 from c13no.peaks (7.97, 4.15, 58.05 ppm; 3.48 A): 6 out of 24 assignments used, quality = 0.87: * H GLN 81 + HA GLN 81 OK 61 61 - 100 - 2.9=100 H GLN 81 + HA GLN 281 OK 22 61 - 36 - 2210/3.8=5, 2216/3.0=5, 3.9/2590=4, 2213/3.8=4...(14) H ALA 57 + HA GLN 281 OK 21 94 - 23 - 471=7, 2216/3.0=3, 2.9/2654=2, 2.9/2653=2...(7) H ALA 57 + HA GLN 81 OK 21 94 - 22 - 471=7, 2216/3.0=2, 2.9/2654=2, 2.9/2653=2...(7) H ALA 57 + HA LEU 254 OK 19 79 - 24 - 801/3.6=7, 476/4.0=4, 445/6.9=3, 477/6.1=3...(8) H ALA 57 + HA LEU 54 OK 17 79 - 22 - 801/3.6=6, 476/3.9=4, 445/6.9=3, 477/6.1=3...(7) H LYS 67 - HA GLN 281 lone 8 94 - 8 - ~1985=1 H LYS 67 - HA GLN 81 lone 8 94 - 8 - H ALA 57 - HA GLU 293 lone 6 73 - 9 - 471=3, 4.6/658=1, 2422/5.3=1 H ALA 57 - HA GLU 93 lone 6 73 - 8 - 471=3, 4.6/658=1, 2422/5.4=1 H LYS 67 - HA LEU 254 lone 4 79 - 5 - 4.2/1349=1 H LYS 67 - HA LEU 54 lone 4 79 - 5 - 4.2/1349=1 H ALA 57 - HA GLU 291 lone 3 88 - 4 - H ALA 57 - HA GLU 91 lone 3 88 - 4 - H GLN 81 - HA GLU 293 lone 3 44 - 7 - 3.9/2590=2, 2422/5.3=1 H GLN 81 - HA GLU 93 lone 3 44 - 7 - 3.9/2590=2, 2422/5.4=1 H GLN 81 - HA LEU 54 lone 3 48 - 6 - 516/4.3=1 H GLN 81 - HA LEU 254 lone 3 48 - 6 - 516/4.3=1 H GLN 81 - HA GLU 91 lone 3 55 - 5 - 3.9/2590=1 H LYS 67 - HA GLU 293 lone 3 73 - 4 - 2422/5.3=2 H LYS 67 - HA GLU 93 lone 3 73 - 4 - 2422/5.4=2 H GLN 81 - HA GLU 291 lone 3 55 - 5 - 3.9/2590=1 H LYS 67 - HA GLU 91 lone 1 88 - 1 - H LYS 67 - HA GLU 291 lone 1 88 - 1 - Peak 2419 from c13no.peaks (8.50, 4.19, 58.05 ppm; 3.78 A): 0 out of 8 assignments used, low quality = 0.00: H ASN 38 - HA GLU 93 poor 9 73 - 12 - 2352/3.0=7, 345/3.8=2, 338/3.8=1 H ASN 38 - HA GLU 293 poor 8 73 - 11 - 2352/3.0=7, 345/4.2=2, 338/4.2=1 H GLU 90 - HA GLU 93 poor 6 38 - 17 - 204/3.8=4, 203/5.3=3, 4.6/940=3, 207/3.0=2...(7) H ASP 74 - HA GLU 93 lone 5 75 - 6 - 2352/3.0=5 H ASP 74 - HA GLU 293 lone 4 75 - 6 - 2352/3.0=4 H GLU 90 - HA GLU 293 lone 3 38 - 9 - 204/4.2=2, 4.6/940=2, 203/5.4=1, 207/3.0=1 H PHE 60 - HA GLU 93 lone 2 63 - 2 - 2352/3.0=1 H PHE 60 - HA GLU 293 lone 2 63 - 2 - 2352/3.0=1 Peak 2420 from c13no.peaks (8.55, 4.46, 58.38 ppm; 3.33 A): 0 out of 4 assignments used, low quality = 0.00: H GLN 89 - HA SER 300 lone 6 56 - 10 - 67/3.0=4, 62/3.0=3, 68/3.6=1 H GLN 89 - HA SER 100 lone 5 56 - 9 - 67/3.0=4, 62/3.0=3, 68/3.6=1 H PHE 60 - HA SER 100 lone 0 27 - 0 - H PHE 60 - HA SER 300 lone 0 27 - 0 - Peak 2421 from c13no.peaks (8.17, 4.22, 57.41 ppm; 3.08 A): 3 out of 20 assignments used, quality = 0.51: H SER 88 + HA GLN 89 OK 32 90 - 36 - 6.3=12, 957/2.9=12, ~62=4, 4.6/77=3...(7) H GLU 91 + HA GLN 89 OK 18 81 - 22 - 6.9=9, 4.6/2340=6, 68/2.9=2, 4.5/2504=2 H SER 88 + HA GLN 289 OK 11 90 - 12 - 957/3.0=3, 4.6/77=2, 4.6/63=2, 1810/8.9=1 H ALA 92 - HA ARG 94 poor 9 79 - 12 - 49/7.5=3, 50/5.4=2, ~172=2, ~178=2 H GLY 97 - HA ARG 94 poor 8 85 - 10 - 378/3.0=4, 378/7.0=3, 7.4/55=1, 3.6/2339=1 H ALA 92 - HA GLN 89 poor 8 78 - 11 - 50/8.7=2, 51/8.8=2, 207/3.6=2, 51/5.8=1...(6) H GLU 91 - HA ARG 94 lone 7 82 - 9 - ~174=2, 941/6.8=2, 4.6/203=1, 940/5.4=1 H GLU 91 - HA ARG 294 lone 4 82 - 5 - H GLU 91 - HA GLN 289 lone 4 81 - 5 - H ALA 92 - HA ARG 294 lone 3 79 - 4 - H ALA 92 - HA GLN 289 lone 2 78 - 3 - H GLY 97 - HA ARG 294 lone 2 85 - 2 - 378/2.9=1 H SER 88 - HA ARG 94 lone 1 91 - 2 - H SER 88 - HA ARG 294 lone 1 91 - 1 - H GLU 40 - HA ARG 294 lone 0 54 - 1 - H GLU 40 - HA ARG 94 lone 0 54 - 1 - H GLY 97 - HA GLN 89 lone 0 84 - 0 - H GLY 97 - HA GLN 289 lone 0 84 - 0 - H GLU 40 - HA GLN 89 lone 0 53 - 1 - H GLU 40 - HA GLN 289 lone 0 53 - 1 - Peak 2422 from c13no.peaks (7.97, 4.22, 57.41 ppm; 3.06 A): 0 out of 12 assignments used, low quality = 0.00: H LYS 67 - HA ARG 294 lone 3 85 - 3 - 571/3.6=1 H LYS 67 - HA ARG 94 lone 3 85 - 3 - 571/3.6=1 H GLN 81 - HA GLN 289 lone 2 49 - 3 - 3.9/264=1 H GLN 81 - HA GLN 89 lone 2 49 - 3 - 3.9/264=1 H GLN 81 - HA ARG 294 lone 2 49 - 3 - 3.9/264=1 H GLN 81 - HA ARG 94 lone 2 49 - 3 - 3.9/264=1 H ALA 57 - HA ARG 294 lone 1 82 - 2 - H ALA 57 - HA ARG 94 lone 1 82 - 2 - H ALA 57 - HA GLN 89 lone 1 81 - 1 - H ALA 57 - HA GLN 289 lone 1 81 - 1 - H LYS 67 - HA GLN 89 lone 1 84 - 1 - H LYS 67 - HA GLN 289 lone 1 84 - 1 - Peak 2424 from c13no.peaks (7.77, 4.15, 58.05 ppm; 4.49 A): 0 out of 8 assignments used, low quality = 0.42: H VAL 84 - HA GLN 81 OK 17 90 - 19 - 2157/8.8=5, 4.6/670=4, 561/7.6=3, 1498=3...(6) H VAL 84 - HA GLN 281 OK 12 90 - 13 - 4.6/670=3, 561/6.8=2, 1498=2, 2220/8.3=2...(6) H VAL 84 - HA LEU 254 OK 11 75 - 15 - 2325/4.8=7, 561/4.3=3, 1498=2, 1498/5.4=1 H VAL 84 - HA LEU 54 OK 11 75 - 15 - 2325/5.0=7, 561/4.3=3, 1498=2, 1498/5.4=1 H VAL 84 - HA GLU 291 lone 5 84 - 5 - 7.2/1457=1 H VAL 84 - HA GLU 91 lone 4 84 - 5 - 7.2/1457=1 H VAL 84 - HA GLU 293 lone 4 69 - 6 - 4.0/112=2, 559/3.0=2 H VAL 84 - HA GLU 93 lone 4 69 - 6 - 4.0/112=2, 559/3.0=2 Peak 2425 from c13no.peaks (8.34, 4.15, 58.05 ppm; 4.25 A): 0 out of 24 assignments used, low quality = 0.00: H TYR 59 - HA GLN 281 poor 10 97 - 10 - 4.7/658=3, 7.8/471=2, 6.2/2654=1 H TYR 59 - HA GLN 81 lone 10 97 - 10 - 4.7/658=3, 7.8/471=2, 6.2/2654=1 HE1 HIS 69 - HA LEU 254 lone 5 85 - 6 - 54/2.9=2, 323/6.1=1 HE1 HIS 69 - HA LEU 54 lone 5 85 - 6 - 54/3.0=2, 323/6.1=1 H TYR 59 - HA LEU 254 lone 5 83 - 6 - 814/6.1=1 H TYR 59 - HA LEU 54 lone 5 83 - 6 - H TYR 59 - HA GLU 293 lone 4 77 - 5 - 4.7/658=2 H TYR 59 - HA GLU 93 lone 4 77 - 5 - 4.7/658=2 H SER 63 - HA LEU 54 lone 3 79 - 4 - H SER 63 - HA LEU 254 lone 3 79 - 4 - HE1 HIS 69 - HA GLN 281 lone 3 98 - 3 - HE1 HIS 69 - HA GLN 81 lone 3 98 - 3 - H TYR 59 - HA GLU 91 lone 2 92 - 3 - H TYR 59 - HA GLU 291 lone 2 92 - 3 - H SER 63 - HA GLN 81 lone 2 94 - 2 - H SER 63 - HA GLN 281 lone 2 94 - 2 - HE1 HIS 69 - HA GLU 291 lone 1 93 - 2 - HE1 HIS 69 - HA GLU 91 lone 1 93 - 2 - HE1 HIS 69 - HA GLU 293 lone 1 79 - 2 - HE1 HIS 69 - HA GLU 93 lone 1 79 - 2 - H SER 63 - HA GLU 291 lone 1 88 - 1 - H SER 63 - HA GLU 91 lone 1 88 - 1 - H SER 63 - HA GLU 293 lone 1 73 - 1 - H SER 63 - HA GLU 93 lone 1 73 - 1 - Peak 2426 from c13no.peaks (4.13, 1.89, 29.57 ppm; 3.96 A): 2 out of 40 assignments used, quality = 0.98: HA ARG 78 + HB2 ARG 78 OK 96 96 - 100 - 3.0=100 HA ARG 78 + HB2 ARG 278 OK 53 96 - 55 - 2521/3.6=9, 2522/3.6=6, 3.0/2193=6, 1739/2.9=5...(20) HA LYS 80 - HB2 ARG 78 OK 28 99 - 28 - 8.6=10, ~551=3, 6.4/2334=3, 1739/3.0=2...(10) HA ARG 78 - HB3 GLU 85 OK 26 92 - 29 - 1457/1.8=9, ~2336=7, 3.0/2193=3, ~767=2...(9) HA ARG 78 - HB3 GLU 285 OK 26 92 - 28 - 1457/1.8=9, ~2336=7, 3.0/2193=3, ~767=2...(9) HA LYS 80 - HB2 ARG 278 OK 24 99 - 24 - ~551=3, 584/4.6=3, 2204/7.7=2, 1739/2.9=2...(12) HA HIS 75 - HB2 ARG 278 OK 18 72 - 25 - 2570/2.9=3, 2416/4.0=3, 2.9/2193=2, ~530=2...(10) HA HIS 75 - HB2 ARG 78 OK 17 72 - 24 - 2570/3.0=3, 2416/3.9=2, 2.9/2193=2, ~530=2...(10) HA GLU 91 - HB3 GLU 285 OK 13 94 - 14 - 1457/1.8=4, ~939=2, ~941=2, ~2192=2...(6) HA GLU 91 - HB3 GLU 85 OK 13 94 - 14 - 1457/1.8=4, ~939=2, ~2192=2, ~941=2...(6) HA LEU 54 - HB2 ARG 278 OK 10 100 - 10 - 1459/3.6=1, 1460/3.6=1 HA GLN 81 - HB2 ARG 278 OK 10 94 - 11 - 2521/3.6=1 HA GLN 81 - HB2 ARG 78 OK 10 94 - 11 - 2521/3.7=1 HA LYS 80 - HB3 GLU 85 OK 10 95 - 11 - 1457/1.8=4, ~551=2 HA LEU 54 - HB2 ARG 78 OK 10 100 - 10 - 1459/3.7=1, 1460/3.7=1 HA LYS 80 - HB3 GLU 285 lone 9 95 - 10 - 1457/1.8=3, ~551=2 HA ALA 55 - HB2 ARG 278 lone 9 100 - 9 - 1459/3.6=1, 1460/3.6=1, 1739/2.9=1 HA ALA 55 - HB2 ARG 78 lone 8 100 - 8 - 1459/3.7=1, 1460/3.7=1, 1739/3.0=1 HA GLU 91 - HB2 ARG 278 lone 8 98 - 8 - 2521/3.6=2, 2522/3.6=1 HA GLU 91 - HB2 ARG 78 lone 7 98 - 7 - 2521/3.7=2, 2522/3.7=1 HA GLN 81 - HB3 GLU 85 lone 6 90 - 7 - 1457/1.8=2, 2424/7.2=2 HA GLN 81 - HB3 GLU 285 lone 5 90 - 6 - 1457/1.8=2, 2424/7.3=1 HB THR 64 - HB2 ARG 78 lone 4 100 - 4 - HB THR 64 - HB2 ARG 278 lone 4 100 - 4 - HB THR 68 - HB2 ARG 78 lone 4 100 - 4 - HA HIS 75 - HB3 GLU 285 lone 4 67 - 5 - 2570/1.8=1, ~2336=1 HB THR 68 - HB2 ARG 278 lone 3 100 - 3 - HA HIS 75 - HB3 GLU 85 lone 3 67 - 5 - 2570/1.8=1, ~2336=1 HA LEU 54 - HB3 GLU 85 lone 2 96 - 3 - 2424/7.2=1 HA LEU 54 - HB3 GLU 285 lone 2 96 - 3 - 2424/7.3=1 HA ALA 55 - HB3 GLU 85 lone 2 96 - 2 - HA ALA 55 - HB3 GLU 285 lone 2 96 - 2 - HA LEU 50 - HB2 ARG 278 lone 2 81 - 2 - HA LEU 50 - HB2 ARG 78 lone 2 81 - 2 - HB THR 68 - HB3 GLU 285 lone 1 96 - 2 - HB THR 68 - HB3 GLU 85 lone 1 96 - 2 - HB THR 64 - HB3 GLU 85 lone 1 96 - 1 - HB THR 64 - HB3 GLU 285 lone 1 96 - 1 - HA LEU 50 - HB3 GLU 85 lone 1 76 - 1 - HA LEU 50 - HB3 GLU 285 lone 1 76 - 1 - Peak 2427 from c13no.peaks (7.97, 4.13, 57.73 ppm; 3.69 A): 0 out of 18 assignments used, low quality = 0.34: H GLN 81 - HA GLN 81 OK 26 26 - 100 - 2.9=100 H GLN 81 - HA GLN 281 OK 10 26 - 40 - 2210/3.8=6, 2216/3.0=5, 3.9/2589=4, 2213/3.8=4...(14) H ALA 57 - HA GLN 281 poor 10 46 - 21 - 471=5, 2216/3.0=3, 2.9/2653=2, 2210/3.8=2...(9) H ALA 57 - HA GLN 81 poor 9 46 - 20 - 471=4, 2216/3.0=3, 2.9/2653=2, 2210/3.9=2...(8) H LYS 67 - HA GLN 281 lone 4 46 - 9 - ~1985=1, 2210/3.8=1 H LYS 67 - HA GLN 81 lone 4 46 - 9 - ~1985=1, 2210/3.9=1 H GLN 81 - HA ARG 278 poor 3 28 - 11 - 1287/6.8=2, 4.6/541=2 H GLN 81 - HA ARG 78 poor 3 28 - 10 - 1287/6.8=3 H LYS 67 - HA ARG 278 lone 2 50 - 5 - H LYS 67 - HA ARG 78 lone 2 50 - 5 - H GLN 81 - HA GLU 291 lone 2 36 - 7 - 3.9/2589=2 H GLN 81 - HA GLU 91 lone 2 36 - 7 - 3.9/2589=2 H ALA 57 - HA GLU 91 lone 2 61 - 3 - H ALA 57 - HA GLU 291 lone 2 61 - 3 - H ALA 57 - HA ARG 278 lone 2 50 - 4 - H ALA 57 - HA ARG 78 lone 2 50 - 4 - H LYS 67 - HA GLU 91 lone 1 61 - 1 - H LYS 67 - HA GLU 291 lone 1 61 - 1 - Peak 2428 from c13no.peaks (4.13, 4.14, 57.73 ppm; diagonal): 3 out of 3 assignments used, quality = 0.92: HA GLU 91 + HA GLU 91 OK 68 68 - 100 HA GLN 81 + HA GLN 81 OK 49 49 - 100 * HA ARG 78 + HA ARG 78 OK 49 49 - 100 Peak 2429 from c13no.peaks (8.20, 2.05, 30.13 ppm; 2.96 A): 6 out of 42 assignments used, quality = 0.79: H GLU 93 + HB3 GLU 93 OK 31 54 - 57 - 4.0=41, 300/4.1=8, 3.0/238=6, 5.0/570=3...(8) * H GLU 91 + HB3 GLU 91 OK 31 56 - 54 - 3.8=47, 3.0/238=6, 4.6/51=4, 939/6.7=1 H ALA 92 + HB3 GLU 91 OK 26 59 - 44 - 4.6=26, 50/3.0=10, 49/6.0=5, 4.6/939=2...(7) H ALA 92 + HB3 GLU 93 OK 23 73 - 32 - 7.5=6, 4.6/295=6, 50/3.0=6, 49/5.9=5...(10) H GLU 91 + HB3 GLU 90 OK 12 35 - 35 - 4.5=28, 207/4.0=4, 4.6/51=2, 939/6.7=2 H GLU 91 + HB3 GLU 93 OK 11 70 - 16 - 941/3.0=7, 940/3.0=4, 7.9/295=2 H GLU 93 - HB3 GLU 91 poor 8 43 - 19 - 7.6=6, 4.6/51=4, 297/6.0=3, 3.6/683=2...(7) H ALA 92 - HB3 GLU 90 poor 7 37 - 19 - 7.5=6, 49/7.8=4, 207/4.0=3, 50/6.2=3...(6) H GLU 93 - HB3 GLU 293 poor 7 54 - 12 - 295=4, 300/4.6=2, 294/3.0=1, 4.6/173=1 H GLU 91 - HB3 GLU 293 lone 6 70 - 9 - 941/3.0=5, 940/3.0=2 H GLU 40 - HB3 GLU 293 lone 6 81 - 7 - 3.0/277=3, ~276=2, ~568=1 H GLU 40 - HB3 GLU 93 lone 5 81 - 7 - 3.0/277=3, ~276=2, ~568=1 H ALA 92 - HB3 GLU 293 lone 4 73 - 6 - 4.6/295=1, 50/3.0=1 H GLU 93 - HB3 GLU 90 lone 2 26 - 10 - 295=2, 4.6/51=2, 207/4.0=2, 297/7.8=2 H GLU 85 - HB3 GLU 293 lone 2 56 - 4 - 3.0/1534=2 H GLU 85 - HB3 GLU 93 lone 2 56 - 4 - 3.0/1534=2 H ALA 92 - HB3 GLU 291 lone 2 59 - 4 - H GLU 93 - HB3 GLU 291 lone 2 43 - 5 - 295=1 H GLU 91 - HB3 GLU 291 lone 2 56 - 3 - H GLU 91 - HB3 GLU 290 lone 1 35 - 3 - H ALA 92 - HB3 GLU 290 lone 1 37 - 3 - H GLU 85 - HB3 GLU 291 lone 1 44 - 2 - 3.0/1534=1 H GLU 85 - HB3 GLU 91 lone 1 44 - 2 - 3.0/1534=1 H SER 88 - HB3 GLU 90 lone 1 21 - 5 - 68/7.4=1 H SER 88 - HB3 GLU 91 lone 1 34 - 3 - 4.3/1813=1 H GLU 93 - HB3 GLU 290 lone 1 26 - 3 - H SER 88 - HB3 GLU 291 lone 1 34 - 2 - H SER 88 - HB3 GLU 93 lone 1 44 - 2 - H SER 88 - HB3 GLU 293 lone 1 44 - 1 - H GLU 85 - HB3 GLU 290 lone 1 27 - 2 - 207/4.0=1 H GLU 85 - HB3 GLU 90 lone 1 27 - 2 - 207/4.0=1 H GLU 40 - HB3 GLU 291 lone 0 66 - 1 - H GLU 40 - HB3 GLU 91 lone 0 66 - 1 - H SER 88 - HB3 GLU 290 lone 1 21 - 3 - H TYR 101 - HB3 GLU 290 lone 0 35 - 1 - H TYR 101 - HB3 GLU 90 lone 0 35 - 1 - H TYR 101 - HB3 GLU 293 lone 0 70 - 0 - H TYR 101 - HB3 GLU 93 lone 0 70 - 0 - H TYR 101 - HB3 GLU 291 lone 0 56 - 0 - H TYR 101 - HB3 GLU 91 lone 0 56 - 0 - H GLU 40 - HB3 GLU 290 lone 0 42 - 0 - H GLU 40 - HB3 GLU 90 lone 0 42 - 0 - Peak 2430 from c13no.peaks (3.66, 2.11, 29.31 ppm; 4.34 A): 0 out of 4 assignments used, low quality = 0.00: HD3 PRO 43 - HB3 GLN 289 lone 6 73 - 8 - 7.2/2431=6 HD3 PRO 43 - HB3 GLN 89 lone 5 73 - 7 - 7.2/2431=5 HA3 GLY 49 - HB3 GLN 289 lone 1 75 - 1 - HA3 GLY 49 - HB3 GLN 89 lone 1 75 - 1 - Peak 2431 from c13no.peaks (4.63, 2.11, 29.31 ppm; 4.02 A): 0 out of 2 assignments used, low quality = 0.00: HA ASP 44 - HB3 GLN 289 lone 4 83 - 5 - 7.2/2430=4 HA ASP 44 - HB3 GLN 89 lone 4 83 - 5 - 7.2/2430=4 Peak 2432 from c13no.peaks (4.22, 2.11, 29.31 ppm; 3.53 A): 2 out of 20 assignments used, quality = 0.78: * HA GLN 89 + HB3 GLN 89 OK 75 75 - 100 - 3.0=100 HA GLN 89 + HB3 GLN 289 OK 15 75 - 20 - 2.9/1858=3, 3.6/1859=3, 63/4.0=3, 263/3.0=2...(11) HA ALA 92 - HB3 GLN 89 poor 7 67 - 10 - 203/4.7=6, 63/4.0=1, ~2339=1 HA ARG 94 - HB3 GLN 89 lone 3 84 - 4 - 203/4.7=2 HA ALA 92 - HB3 GLN 289 lone 3 67 - 5 - 203/4.4=2 HA ARG 94 - HB3 GLN 289 lone 3 84 - 4 - 203/4.4=2 HB3 SER 72 - HB3 GLN 289 lone 2 84 - 2 - HB3 SER 72 - HB3 GLN 89 lone 1 84 - 2 - HB2 SER 72 - HB3 GLN 289 lone 1 79 - 2 - HB2 SER 72 - HB3 GLN 89 lone 1 79 - 1 - HA3 GLY 47 - HB3 GLN 289 lone 1 55 - 2 - HA VAL 84 - HB3 GLN 89 lone 1 63 - 2 - HA VAL 84 - HB3 GLN 289 lone 1 63 - 2 - HA3 GLY 47 - HB3 GLN 89 lone 1 55 - 2 - HA ALA 95 - HB3 GLN 89 lone 1 78 - 1 - HA ALA 95 - HB3 GLN 289 lone 1 78 - 1 - HA CYS 56 - HB3 GLN 289 lone 1 65 - 1 - HA CYS 56 - HB3 GLN 89 lone 1 65 - 1 - HA HIS 69 - HB3 GLN 289 lone 1 48 - 1 - HA HIS 69 - HB3 GLN 89 lone 1 48 - 1 - Peak 2433 from c13no.peaks (8.22, 4.19, 54.17 ppm; 3.26 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H GLU 93 - HA ALA 92 Peak 2434 from c13no.peaks (2.60, 3.87, 51.01 ppm; 4.08 A): 4 out of 4 assignments used, quality = 0.83: HB2 ASP 42 + HD2 PRO 43 OK 60 76 - 79 - 4.8=60, 3.0/2436=22, ~2437=12, 497/4.8=11...(9) HB2 ASP 42 + HD2 PRO 243 OK 33 76 - 44 - 3.0/2436=8, 1710/3.8=7, 497/4.8=7, 1158/4.8=7...(14) HB3 ASP 36 + HD2 PRO 243 OK 20 78 - 26 - 3.0/2436=5, 2500/3.8=3, 1756=3, ~2437=3...(11) HB3 ASP 36 + HD2 PRO 43 OK 19 78 - 25 - 3.0/2436=4, 2500/3.8=3, 1756=3, 6.9/398=3...(11) Peak 2436 from c13no.peaks (4.87, 3.87, 51.01 ppm; 2.87 A): 2 out of 6 assignments used, quality = 0.53: * HA ASP 42 + HD2 PRO 43 OK 44 75 - 59 - 3.8=44, 2437/1.8=14, 3.0/2434=6, 4.8/1307=3...(7) HA ASP 42 + HD2 PRO 243 OK 16 75 - 22 - 2437/1.8=6, 3.0/2434=4, 1709/4.8=2, 1710/4.8=2...(8) HA ASP 36 - HD2 PRO 243 poor 9 72 - 13 - 2437/1.8=3, 3.0/2434=2, 6.0/398=1, 1710/4.8=1 HA ASP 36 - HD2 PRO 43 poor 9 72 - 12 - 2437/1.8=3, 3.0/2434=2, 6.0/398=1 HA HIS 51 - HD2 PRO 243 lone 1 66 - 2 - HA HIS 51 - HD2 PRO 43 lone 1 66 - 2 - Peak 2437 from c13no.peaks (4.87, 3.67, 50.97 ppm; 3.26 A): 4 out of 6 assignments used, quality = 0.89: * HA ASP 42 + HD3 PRO 43 OK 74 94 - 79 - 3.8=65, 2436/1.8=22, 3.0/1561=6, ~2434=5...(9) HA ASP 42 + HD3 PRO 243 OK 35 94 - 37 - 2436/1.8=8, 4.8/1308=4, 3.0/1561=4, 395/4.8=3...(15) HA ASP 36 + HD3 PRO 243 OK 18 91 - 20 - 2436/1.8=5, 5.7/2052=4, 6.0/653=4, ~2434=2...(8) HA ASP 36 + HD3 PRO 43 OK 18 91 - 20 - 2436/1.8=4, 5.7/2052=4, 6.0/653=4, ~2434=2...(8) HA HIS 51 - HD3 PRO 243 lone 2 86 - 3 - HA HIS 51 - HD3 PRO 43 lone 2 86 - 2 - Peak 2438 from c13no.peaks (3.72, 3.72, 50.92 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 2439 from c13no.peaks (3.86, 3.86, 50.96 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: HD2 PRO 43 + HD2 PRO 43 OK 68 68 - 100 Reference assignment not found: HD3 PRO 37 - HD3 PRO 37 Peak 2440 from c13no.peaks (4.43, 1.99, 32.36 ppm; 3.33 A): 4 out of 10 assignments used, quality = 0.88: * HA PRO 37 + HB3 PRO 37 OK 73 73 - 100 - 2.3=100 HA PRO 37 + HB3 PRO 237 OK 33 73 - 45 - 2451=11, 2450/1.8=8, 2348/3.9=6, 2.3/2345=6...(12) HB3 SER 100 + HB3 PRO 237 OK 20 74 - 27 - 923/1.8=12, 924=9, ~929=2, 1.8/2346=2 HB3 SER 100 + HB3 PRO 37 OK 19 74 - 26 - 923/1.8=12, 924=9, ~929=2, 1.8/2346=2 HA PHE 41 - HB3 PRO 37 poor 7 58 - 12 - 3.7/124=2, 2356/1.8=2, 3.0/934=2 HA PHE 41 - HB3 PRO 237 poor 6 58 - 10 - 2356/1.8=2, 3.7/124=2, 3.0/934=2 HA ARG 71 - HB3 PRO 37 lone 1 69 - 2 - HA ARG 71 - HB3 PRO 237 lone 1 69 - 2 - HA SER 72 - HB3 PRO 237 lone 1 47 - 1 - HA SER 72 - HB3 PRO 37 lone 1 47 - 1 - Peak 2441 from c13no.peaks (4.29, 2.03, 32.50 ppm; 3.27 A): 6 out of 12 assignments used, quality = 0.92: * HA PRO 43 + HB3 PRO 43 OK 78 78 - 100 - 2.3=100 HA PRO 43 + HB3 PRO 243 OK 40 78 - 51 - 4/1.8=9, 2.3/2447=7, 1308/3.0=6, 3.6/2446=6...(17) HA GLU 40 + HB3 PRO 43 OK 16 100 - 16 - 277=3, 406/3.0=3, 627/1.8=3, 397/3.0=2...(6) HA GLU 40 + HB3 PRO 243 OK 14 100 - 15 - 277=3, 627/1.8=3, 406/3.0=2, 397/3.0=1 HA ALA 39 + HB3 PRO 43 OK 12 91 - 14 - ~2400=4, 627/1.8=2, 406/3.0=2, 845/4.1=1...(7) HA ALA 39 + HB3 PRO 243 OK 12 91 - 13 - ~2400=4, 627/1.8=2, 406/3.0=2, ~2401=1...(7) HA LEU 82 - HB3 PRO 243 lone 3 100 - 3 - HA LEU 82 - HB3 PRO 43 lone 3 100 - 3 - HA VAL 102 - HB3 PRO 243 lone 2 100 - 2 - HA VAL 102 - HB3 PRO 43 lone 2 100 - 2 - HA ALA 96 - HB3 PRO 243 lone 2 86 - 2 - HA ALA 96 - HB3 PRO 43 lone 1 86 - 2 - Peak 2442 from c13no.peaks (8.34, 2.34, 32.50 ppm; 4.50 A): 0 out of 6 assignments used, low quality = 0.37: H TYR 59 - HB2 PRO 243 OK 21 94 - 23 - 823/2.3=12, 1822/6.3=7, 2293/6.3=2, 811/8.4=1 H TYR 59 - HB2 PRO 43 OK 20 94 - 21 - 823/2.3=11, 1822/6.6=6, 2293/6.6=1, 811/8.6=1 H SER 63 - HB2 PRO 243 lone 2 90 - 3 - H SER 63 - HB2 PRO 43 lone 2 90 - 2 - HE1 HIS 69 - HB2 PRO 243 lone 2 94 - 2 - HE1 HIS 69 - HB2 PRO 43 lone 1 94 - 1 - Reference assignment not found: H ASP 44 - HB2 PRO 43 Peak 2443 from c13no.peaks (8.46, 1.89, 32.48 ppm; 3.77 A): 0 out of 24 assignments used, low quality = 0.00: H ASP 36 - HB3 LYS 76 lone 7 94 - 8 - 118=5 H ASP 36 - HB3 LYS 276 lone 6 94 - 6 - 118=5 H ASP 36 - HB2 LYS 280 lone 3 57 - 6 - 117/6.9=4 H ASP 36 - HB3 LYS 280 lone 3 57 - 6 - 117/6.9=4 H ASP 36 - HB2 LYS 80 lone 2 57 - 4 - 117/7.2=3 H ASP 36 - HB3 LYS 80 lone 2 57 - 4 - 117/7.2=3 H ASP 36 - HB3 LYS 273 lone 1 82 - 1 - H ASP 36 - HB3 LYS 73 lone 1 82 - 1 - H GLY 99 - HB3 LYS 273 lone 1 77 - 1 - H GLY 99 - HB3 LYS 73 lone 1 77 - 1 - H GLU 90 - HB3 LYS 73 lone 1 85 - 1 - H GLU 90 - HB3 LYS 273 lone 1 85 - 1 - H GLY 99 - HB3 LYS 276 lone 1 89 - 1 - H GLY 99 - HB3 LYS 76 lone 1 89 - 1 - H GLU 90 - HB3 LYS 276 lone 1 96 - 1 - H GLU 90 - HB3 LYS 76 lone 0 96 - 0 - H GLU 90 - HB2 LYS 80 lone 0 60 - 1 - H GLU 90 - HB3 LYS 80 lone 0 60 - 1 - H GLU 90 - HB3 LYS 280 lone 0 60 - 1 - H GLU 90 - HB2 LYS 280 lone 0 60 - 1 - H GLY 99 - HB3 LYS 280 lone 0 53 - 0 - H GLY 99 - HB2 LYS 280 lone 0 53 - 0 - H GLY 99 - HB2 LYS 80 lone 0 53 - 0 - H GLY 99 - HB3 LYS 80 lone 0 53 - 0 - Peak 2444 from c13no.peaks (8.46, 2.28, 32.48 ppm; 4.06 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2445 from c13no.peaks (3.66, 2.34, 32.46 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.94: * HD3 PRO 43 + HB2 PRO 43 OK 86 86 - 100 - 3.0=100 HD3 PRO 43 + HB2 PRO 243 OK 59 86 - 69 - 2446/1.8=12, 767/2.3=11, 1308/2.3=10, 3.0/2447=7...(24) HA3 GLY 49 - HB2 PRO 243 OK 13 90 - 14 - 2446/1.8=3, 1308/2.3=2, 2094/8.9=2, 846/4.3=2...(7) HA3 GLY 49 - HB2 PRO 43 OK 12 90 - 13 - 2446/1.8=2, 1308/2.3=2, 2094/8.8=2, 846/4.1=2...(6) Peak 2446 from c13no.peaks (3.66, 2.03, 32.50 ppm; 3.96 A): 2 out of 4 assignments used, quality = 0.97: * HD3 PRO 43 + HB3 PRO 43 OK 91 91 - 100 - 3.0=100 HD3 PRO 43 + HB3 PRO 243 OK 69 91 - 75 - 2445/1.8=14, 767/2.3=11, 1308/2.3=11, 3.0/2447=8...(27) HA3 GLY 49 - HB3 PRO 243 OK 15 95 - 15 - 2445/1.8=3, 1308/2.3=2, 2094/8.9=2, 846/4.3=2...(7) HA3 GLY 49 - HB3 PRO 43 OK 14 95 - 14 - 2445/1.8=3, 1308/2.3=2, 2094/8.8=2, 846/4.1=2...(7) Peak 2447 from c13no.peaks (2.34, 2.03, 32.50 ppm; 2.69 A): 1 out of 6 assignments used, quality = 0.97: * HB2 PRO 43 + HB3 PRO 43 OK 97 97 - 100 - 1.8=100 HB2 PRO 43 - HB3 PRO 243 OK 40 97 - 42 - 4/2.3=6, 2445/3.0=5, 3.0/2446=5, 2.3/2441=4...(18) HB2 PRO 37 - HB3 PRO 43 OK 29 82 - 36 - 763/2.3=8, 630/3.0=6, 398/3.0=3, ~760=3...(12) HB2 PRO 37 - HB3 PRO 243 OK 29 82 - 36 - 763/2.3=8, 630/3.0=6, ~760=3, 398/3.0=3...(12) HG3 GLU 85 - HB3 PRO 43 lone 2 84 - 3 - HG3 GLU 85 - HB3 PRO 243 lone 2 84 - 3 - Peak 2448 from c13no.peaks (2.03, 2.03, 32.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 43 + HB3 PRO 43 OK 100 100 - 100 Peak 2450 from c13no.peaks (2.32, 4.43, 63.54 ppm; 2.72 A): 4 out of 8 assignments used, quality = 0.82: * HB2 PRO 37 + HA PRO 37 OK 71 71 - 100 - 2.3=100 HB2 PRO 37 + HA PRO 237 OK 23 71 - 32 - 1.8/2451=6, 2356=6, 2345/2.3=4, 4.1/2348=3...(11) HB2 PRO 43 + HA PRO 37 OK 12 34 - 35 - 2.3/760=8, ~763=5, 2356=4, 3.0/404=4...(11) HB2 PRO 43 + HA PRO 237 OK 12 34 - 35 - 2.3/760=8, ~763=4, 2356=4, 3.0/404=4...(11) HG2 GLU 93 - HA PRO 237 lone 3 58 - 5 - 571/2.3=3 HG3 GLU 85 - HA PRO 237 lone 3 71 - 4 - 571/2.3=3 HG2 GLU 93 - HA PRO 37 lone 3 58 - 5 - 571/2.3=3 HG3 GLU 85 - HA PRO 37 lone 3 71 - 4 - 571/2.3=3 Peak 2451 from c13no.peaks (1.99, 4.43, 63.54 ppm; 3.06 A): 2 out of 10 assignments used, quality = 0.78: * HB3 PRO 37 + HA PRO 37 OK 70 70 - 100 - 2.3=100 HB3 PRO 37 + HA PRO 237 OK 26 70 - 38 - 2440=8, 1.8/2450=7, 2345/2.3=5, 4.1/2348=4...(12) HB3 GLU 40 - HA PRO 37 poor 7 68 - 11 - 2353/3.6=5, ~276=2 HB3 GLU 40 - HA PRO 237 lone 6 68 - 9 - 2353/3.5=5, ~276=1 HB ILE 61 - HA PRO 237 lone 2 70 - 3 - HB ILE 61 - HA PRO 37 lone 2 70 - 3 - HG3 PRO 46 - HA PRO 237 lone 1 45 - 2 - HG3 PRO 46 - HA PRO 37 lone 1 45 - 2 - HB3 ARG 78 - HA PRO 237 lone 0 37 - 1 - HB3 ARG 78 - HA PRO 37 lone 0 37 - 1 - Peak 2453 from c13no.peaks (1.88, 3.11, 37.33 ppm; 4.46 A): 7 out of 26 assignments used, quality = 0.95: HB3 ARG 71 + HB3 PHE 70 OK 44 83 - 53 - 7.1=25, 3.8/1509=16, 6.9/1511=6, 1504/3.0=5...(11) HB3 ARG 71 + HB3 PHE 270 OK 38 83 - 46 - 3.8/1509=12, 2378/4.6=9, 6.6/1508=6, 6.1/270=6...(13) HB3 LEU 66 + HB3 PHE 270 OK 35 86 - 41 - ~256=9, ~1906=8, ~172=8, 3.1/2656=5...(12) HB3 LEU 66 + HB3 PHE 70 OK 35 86 - 40 - ~256=9, ~1906=8, ~172=8, 3.1/2656=5...(12) HB3 LYS 67 + HB3 PHE 270 OK 32 91 - 35 - ~1979=10, 3.0/2189=9, 7.7/491=4, ~170=4...(11) HB3 LYS 67 + HB3 PHE 70 OK 31 91 - 34 - ~1979=10, 3.0/2189=9, 7.7/491=4, ~170=4...(10) HB3 HIS 75 + HB3 PHE 270 OK 28 96 - 29 - 4.0/201=16, 1.8/1506=6, ~1505=3, ~2619=2 HB3 HIS 75 - HB3 PHE 70 OK 27 96 - 28 - 4.0/201=16, 1.8/1506=6, ~1505=3, ~2619=2 HB3 LYS 76 - HB3 PHE 270 lone 5 83 - 7 - 8.8/201=3, 6.9/1506=2 HB3 LYS 76 - HB3 PHE 70 lone 5 83 - 6 - 8.8/201=3, 6.9/1506=2 HB2 ARG 78 - HB3 PHE 270 lone 4 95 - 4 - HB2 ARG 78 - HB3 PHE 70 lone 3 95 - 4 - HB3 LEU 54 - HB3 PHE 270 lone 2 69 - 3 - HB3 LEU 54 - HB3 PHE 70 lone 2 69 - 3 - HB3 ARG 94 - HB3 PHE 270 lone 2 88 - 2 - HB3 ARG 94 - HB3 PHE 70 lone 2 88 - 2 - HB2 GLU 40 - HB3 PHE 270 lone 1 88 - 1 - HB2 GLU 40 - HB3 PHE 70 lone 1 88 - 1 - HB VAL 102 - HB3 PHE 270 lone 1 96 - 1 - HB VAL 102 - HB3 PHE 70 lone 1 96 - 1 - HB3 GLU 85 - HB3 PHE 270 lone 1 76 - 1 - HB3 GLU 85 - HB3 PHE 70 lone 1 76 - 1 - HB3 LYS 77 - HB3 PHE 270 lone 1 64 - 1 - HB3 LYS 77 - HB3 PHE 70 lone 1 64 - 1 - HB3 LYS 73 - HB3 PHE 270 lone 1 56 - 1 - HB3 LYS 73 - HB3 PHE 70 lone 1 56 - 1 - Peak 2454 from c13no.peaks (6.18, 3.81, 57.10 ppm; 4.93 A): 2 out of 2 assignments used, quality = 0.64: HD2 HIS 69 + HA PHE 70 OK 40 63 - 64 - 7.9=25, 1524/3.0=16, 173/3.7=16, 5.6/1514=8...(9) HD2 HIS 69 + HA PHE 270 OK 40 63 - 63 - 173/3.7=18, 1524/2.9=12, 295/5.6=8, 5.6/1514=8...(14) Peak 2455 from c13no.peaks (7.15, 3.81, 57.10 ppm; 4.22 A): 0 out of 4 assignments used, low quality = 0.00: HD22 ASN 65 - HA PHE 270 lone 5 72 - 7 - 5.8/716=1 HD22 ASN 65 - HA PHE 70 lone 5 72 - 6 - 5.8/716=1 QD PHE 41 - HA PHE 70 lone 3 75 - 4 - 118/5.3=1 QD PHE 41 - HA PHE 270 lone 3 75 - 4 - 118/5.4=1 Peak 2456 from c13no.peaks (7.12, 3.81, 57.10 ppm; 4.21 A): 2 out of 6 assignments used, quality = 0.56: HD2 HIS 75 + HA PHE 270 OK 34 74 - 46 - 201/2.9=18, 287/3.7=14, 261=11, 4.0/1505=3...(8) * HD2 HIS 75 + HA PHE 70 OK 33 74 - 44 - 201/3.0=18, 287/3.7=14, 261=11, 4.0/1505=3...(8) HD22 ASN 65 - HA PHE 270 lone 3 47 - 7 - 5.8/716=1, 2622/2.9=1 HD22 ASN 65 - HA PHE 70 lone 3 47 - 7 - 5.8/716=1 QD TYR 87 - HA PHE 270 lone 1 75 - 2 - QD TYR 87 - HA PHE 70 lone 1 75 - 1 - Peak 2457 from c13no.peaks (2.97, 1.68, 26.01 ppm; 3.97 A): 2 out of 20 assignments used, quality = 0.98: * HE3 LYS 76 + HG3 LYS 76 OK 96 96 - 100 - 3.9=100 HB2 HIS 75 + HG3 LYS 276 OK 45 96 - 48 - 4.7/1922=8, 2028/4.6=8, 4.0/2681=6, 6.5/823=5...(17) HB2 HIS 75 - HG3 LYS 76 OK 42 96 - 44 - 8.1=12, 2028/4.8=9, 4.0/2681=6, 2574/3.0=5...(13) HE3 LYS 76 - HG3 LYS 276 OK 33 96 - 35 - 6.4/823=5, 2261/4.8=4, 7.3/1922=4, 609/4.6=4...(12) HE3 LYS 80 - HG3 LYS 276 lone 4 77 - 6 - HE3 LYS 80 - HG3 LYS 76 lone 4 77 - 5 - HE3 LYS 67 - HG3 LYS 276 lone 4 89 - 4 - HD2 ARG 52 - HG3 LYS 276 lone 4 96 - 4 - HD2 ARG 94 - HG3 LYS 276 lone 4 96 - 4 - HE3 LYS 67 - HG3 LYS 76 lone 4 89 - 4 - HD2 ARG 94 - HG3 LYS 76 lone 3 96 - 4 - HD2 ARG 52 - HG3 LYS 76 lone 3 96 - 3 - HG SER 63 - HG3 LYS 276 lone 3 96 - 3 - HG SER 63 - HG3 LYS 76 lone 3 96 - 3 - HB3 HIS 69 - HG3 LYS 276 lone 3 89 - 3 - HB3 HIS 69 - HG3 LYS 76 lone 2 89 - 3 - HB2 TYR 59 - HG3 LYS 276 lone 2 89 - 2 - HB2 TYR 59 - HG3 LYS 76 lone 2 89 - 2 - HD2 ARG 58 - HG3 LYS 276 lone 1 77 - 1 - HD2 ARG 58 - HG3 LYS 76 lone 1 77 - 1 - Peak 2458 from c13no.peaks (7.60, 4.25, 60.09 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.97: * H HIS 69 + HA HIS 69 OK 91 91 - 100 - 2.9=100 H HIS 69 + HA HIS 269 OK 66 91 - 72 - 484=13, 1943/3.0=10, 1948/3.0=9, 4.2/51=8...(21) H LYS 80 - HA HIS 69 OK 19 100 - 19 - 1943/3.0=3, 1948/3.0=3, 1514/5.3=2, 645/6.4=2...(7) H LYS 80 - HA HIS 269 OK 19 100 - 18 - 1948/3.0=3, 1943/3.0=3, 1514/5.3=2, 645/6.5=2...(6) Peak 2459 from c13no.peaks (7.85, 4.22, 66.13 ppm; 4.40 A): 4 out of 24 assignments used, quality = 0.87: * H SER 72 + HB3 SER 72 OK 56 56 - 100 - 4.1=100 H SER 72 + HB2 SER 72 OK 55 55 - 100 - 4.1=100 H SER 72 + HB3 SER 272 OK 20 56 - 36 - 631/4.4=5, 636/7.4=4, 624=4, 624/1.8=4...(16) H SER 72 + HB2 SER 272 OK 20 55 - 36 - 631/4.4=5, 636/7.4=4, 624=4, 624/1.8=4...(16) H LEU 79 - HB3 SER 72 lone 1 70 - 2 - H LEU 79 - HB2 SER 72 lone 1 69 - 2 - H LEU 79 - HB3 SER 272 lone 1 70 - 2 - H LEU 79 - HB2 SER 272 lone 1 69 - 2 - H ALA 39 - HB3 SER 72 lone 1 72 - 2 - H ALA 39 - HB3 SER 272 lone 1 72 - 2 - H ALA 39 - HB2 SER 72 lone 1 72 - 2 - H ALA 39 - HB2 SER 272 lone 1 72 - 2 - H SER 83 - HB2 SER 272 lone 1 79 - 1 - H SER 83 - HB2 SER 72 lone 1 79 - 1 - H SER 83 - HB3 SER 272 lone 1 80 - 1 - H SER 83 - HB3 SER 72 lone 1 80 - 1 - H LEU 82 - HB3 SER 72 lone 0 41 - 1 - H LEU 82 - HB3 SER 272 lone 0 41 - 1 - H LEU 82 - HB2 SER 72 lone 0 41 - 1 - H LEU 82 - HB2 SER 272 lone 0 41 - 1 - H VAL 102 - HB3 SER 72 lone 0 43 - 1 - H VAL 102 - HB2 SER 72 lone 0 43 - 1 - H VAL 102 - HB3 SER 272 lone 0 43 - 1 - H VAL 102 - HB2 SER 272 lone 0 43 - 1 - Peak 2460 from c13no.peaks (4.22, 4.22, 66.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 72 + HB3 SER 72 OK 100 100 - 100 HB2 SER 72 + HB2 SER 72 OK 97 97 - 100 Peak 2462 from c13no.peaks (4.14, 1.31, 42.51 ppm; 3.87 A): 2 out of 20 assignments used, quality = 0.99: * HA LEU 50 + HB3 LEU 50 OK 96 96 - 100 - 3.0=100 HA LEU 50 + HB3 LEU 250 OK 89 96 - 93 - 319/3.1=16, 316=14, 317/1.8=13, 3.9/2470=11...(42) HB THR 68 - HB3 LEU 250 OK 17 96 - 18 - 787/1.8=3, 2385/3.1=2, 2.1/2465=2, 1343/3.1=2...(7) HB THR 68 - HB3 LEU 50 OK 17 96 - 17 - 787/1.8=3, 2385/3.1=2, 2.1/2465=2, 1343/3.1=2...(7) HB THR 64 - HB3 LEU 250 OK 15 96 - 16 - 787/1.8=3, ~1680=2, 2037/4.6=2, 2385/3.1=1...(6) HB THR 64 - HB3 LEU 50 OK 15 96 - 16 - 787/1.8=3, ~1680=2, 2037/4.4=2, 2385/3.1=1...(6) HA ALA 55 - HB3 LEU 250 OK 13 98 - 13 - 316=2, 317/1.8=2, 319/3.1=2, 595/3.9=1...(6) HA ALA 55 - HB3 LEU 50 OK 12 98 - 13 - 316=2, 317/1.8=2, 319/3.1=2, 595/3.7=1...(6) HA LEU 54 - HB3 LEU 250 lone 6 96 - 7 - HA LEU 54 - HB3 LEU 50 lone 6 96 - 6 - HA GLU 91 - HB3 LEU 250 lone 4 100 - 4 - HA GLU 91 - HB3 LEU 50 lone 4 100 - 4 - HA GLN 81 - HB3 LEU 250 lone 4 99 - 4 - HA GLN 81 - HB3 LEU 50 lone 4 99 - 4 - HA LYS 80 - HB3 LEU 250 lone 3 91 - 3 - HA LYS 80 - HB3 LEU 50 lone 3 91 - 3 - HA ARG 78 - HB3 LEU 250 lone 2 84 - 3 - HA ARG 78 - HB3 LEU 50 lone 2 84 - 3 - HA GLU 93 - HB3 LEU 250 lone 1 70 - 1 - HA GLU 93 - HB3 LEU 50 lone 1 70 - 1 - Peak 2463 from c13no.peaks (8.80, 1.31, 42.51 ppm; 4.81 A): 4 out of 6 assignments used, quality = 1.00: * H HIS 51 + HB3 LEU 50 OK 99 99 - 100 - 4.4=100 H HIS 51 + HB3 LEU 250 OK 82 99 - 83 - 437/3.1=17, 5.2/2470=12, 1664/1.8=11, 428/2.9=11...(20) H ILE 61 + HB3 LEU 250 OK 51 100 - 51 - 2137/2.9=6, 1664/1.8=6, 593/3.9=5, 456=5...(21) H ILE 61 + HB3 LEU 50 OK 50 100 - 51 - 2137/3.0=6, 1664/1.8=6, 593/3.7=5, 2663/3.1=5...(21) H ASN 65 - HB3 LEU 250 OK 15 79 - 19 - 5.4/1048=3, 5.4/1057=2, 414/2.9=2, 4.7/2462=1...(7) H ASN 65 - HB3 LEU 50 OK 15 79 - 19 - 5.4/1048=3, 5.4/1057=2, 414/3.0=2, 4.7/2462=1...(7) Peak 2464 from c13no.peaks (1.59, 1.31, 42.51 ppm; 3.86 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 50 + HB3 LEU 50 OK 99 99 - 100 - 2.9=100 HG LEU 50 + HB3 LEU 250 OK 94 99 - 95 - 1272=17, 2.1/2470=17, 1274/1.8=15, 798/3.1=15...(39) HB2 ARG 52 - HB3 LEU 250 OK 25 81 - 30 - 2652/6.5=4, 1342/3.1=3, 434/4.6=3, 1866/8.2=2...(15) HB2 ARG 52 - HB3 LEU 50 OK 20 81 - 24 - 8.7=9, 434/4.4=2, 738/7.7=2, 314/3.0=2...(8) HB2 LEU 82 - HB3 LEU 250 OK 12 98 - 12 - ~1368=6, 1269/3.1=1 HB2 LEU 82 - HB3 LEU 50 OK 12 98 - 12 - ~1368=6, 1269/3.1=1 HB3 LEU 79 - HB3 LEU 250 lone 6 89 - 7 - ~1680=1 HB3 LEU 79 - HB3 LEU 50 lone 6 89 - 7 - ~1680=1 HG3 LYS 77 - HB3 LEU 250 lone 1 89 - 2 - HG3 LYS 77 - HB3 LEU 50 lone 1 89 - 1 - Peak 2465 from c13no.peaks (1.24, 1.31, 42.51 ppm; 2.98 A): 2 out of 8 assignments used, quality = 0.98: * HB2 LEU 50 + HB3 LEU 50 OK 92 92 - 100 - 1.8=100 HB2 LEU 50 + HB3 LEU 250 OK 72 92 - 79 - 2472/3.1=8, 3.1/2470=8, 2.9/1272=8, 1274/3.0=7...(39) HB3 LEU 45 - HB3 LEU 50 OK 24 96 - 25 - 493=4, 1.8/1011=2, 2361/5.6=2, 2096/5.6=2...(12) HB3 LEU 45 - HB3 LEU 250 OK 24 96 - 25 - 493=4, 1.8/1011=2, 2361/6.0=2, 3.1/833=2...(11) QG2 THR 68 - HB3 LEU 250 poor 9 86 - 11 - ~787=1, 2.1/2462=1, 1274/3.0=1, 1340/3.1=1 QG2 THR 68 - HB3 LEU 50 poor 9 86 - 11 - ~787=1, 2.1/2462=1, 1274/2.9=1, 1340/3.1=1 HG2 ARG 52 - HB3 LEU 250 lone 5 59 - 9 - 2.9/2464=2, 742/6.5=2, 431/4.6=1 HG2 ARG 52 - HB3 LEU 50 lone 3 59 - 6 - 2.9/2464=1, 431/4.4=1 Peak 2466 from c13no.peaks (4.14, 1.22, 42.51 ppm; 3.91 A): 2 out of 20 assignments used, quality = 0.99: * HA LEU 50 + HB2 LEU 50 OK 95 95 - 100 - 3.0=100 HA LEU 50 + HB2 LEU 250 OK 89 95 - 93 - 319/3.1=16, 317=16, 3.0/1258=13, 316/1.8=13...(41) HB THR 68 - HB2 LEU 250 OK 22 95 - 23 - 787=3, 3.0/857=2, 2462/1.8=2, 2385/3.1=2...(11) HB THR 68 - HB2 LEU 50 OK 22 95 - 23 - 787=3, 3.0/857=2, 2462/1.8=2, 2385/3.1=2...(12) HB THR 64 - HB2 LEU 250 OK 16 95 - 16 - 787=3, ~1680=3, 2037/4.6=2, 2462/1.8=2...(7) HB THR 64 - HB2 LEU 50 OK 16 95 - 16 - 787=3, ~1680=3, 2037/4.4=2, 2462/1.8=2...(7) HA ALA 55 - HB2 LEU 50 OK 13 98 - 13 - 317=2, 316/1.8=2, 319/3.1=2, 595/3.7=1...(6) HA ALA 55 - HB2 LEU 250 OK 13 98 - 13 - 317=2, 316/1.8=2, 319/3.1=2, 595/3.9=1...(6) HA LEU 54 - HB2 LEU 250 lone 6 96 - 7 - HA LEU 54 - HB2 LEU 50 lone 6 96 - 6 - HA GLU 91 - HB2 LEU 250 lone 4 99 - 4 - HA GLU 91 - HB2 LEU 50 lone 4 99 - 4 - HA GLN 81 - HB2 LEU 250 lone 4 99 - 4 - HA GLN 81 - HB2 LEU 50 lone 3 99 - 3 - HA LYS 80 - HB2 LEU 50 lone 3 90 - 3 - HA LYS 80 - HB2 LEU 250 lone 3 90 - 3 - HA ARG 78 - HB2 LEU 250 lone 2 83 - 2 - HA ARG 78 - HB2 LEU 50 lone 2 83 - 2 - HA GLU 93 - HB2 LEU 250 lone 1 69 - 1 - HA GLU 93 - HB2 LEU 50 lone 1 69 - 1 - Peak 2467 from c13no.peaks (1.23, 1.22, 42.51 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB2 LEU 50 + HB2 LEU 50 OK 99 99 - 100 Peak 2468 from c13no.peaks (1.31, 1.31, 42.51 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HB3 LEU 50 + HB3 LEU 50 OK 99 99 - 100 Peak 2469 from c13no.peaks (0.95, 1.31, 42.51 ppm; 3.45 A): 2 out of 10 assignments used, quality = 0.97: * QD1 LEU 50 + HB3 LEU 50 OK 87 87 - 100 - 3.1=100 QD1 LEU 50 + HB3 LEU 250 OK 78 87 - 89 - 1341=15, 2.1/2470=14, 1340/1.8=13, 2.1/1272=13...(38) QD1 ILE 61 - HB3 LEU 250 OK 25 95 - 26 - 328=3, 2471/1.8=2, 4.6/1666=2, 2.1/772=2...(10) QD1 ILE 61 - HB3 LEU 50 OK 24 95 - 26 - 328=3, 2471/1.8=2, 4.6/1666=2, 2.1/772=2...(10) HG LEU 66 - HB3 LEU 250 OK 22 89 - 25 - 1897/5.8=4, 2648/3.9=4, 1896/6.8=3, 2482/6.8=3...(8) HG LEU 66 - HB3 LEU 50 OK 21 89 - 24 - 2648/3.7=4, 1897/6.0=4, 1896/6.7=3, 2482/6.7=3...(8) HB2 ARG 58 - HB3 LEU 250 lone 5 95 - 6 - HB2 ARG 58 - HB3 LEU 50 lone 5 95 - 6 - QG2 VAL 84 - HB3 LEU 250 lone 2 99 - 2 - QG2 VAL 84 - HB3 LEU 50 lone 2 99 - 2 - Peak 2470 from c13no.peaks (0.81, 1.31, 42.51 ppm; 3.84 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 50 + HB3 LEU 50 OK 99 99 - 100 - 3.1=100 QD2 LEU 50 + HB3 LEU 250 OK 93 99 - 94 - 2472/1.8=19, 1260=17, 2.1/1272=15, 319/2.9=15...(37) Peak 2471 from c13no.peaks (0.95, 1.22, 42.51 ppm; 3.37 A): 2 out of 10 assignments used, quality = 0.97: * QD1 LEU 50 + HB2 LEU 50 OK 87 87 - 100 - 3.1=100 QD1 LEU 50 + HB2 LEU 250 OK 78 87 - 89 - 1340=17, 2.1/2472=15, 1341/1.8=13, 2.1/1274=12...(37) HG LEU 66 - HB2 LEU 250 OK 20 89 - 23 - 1897/5.8=4, 2648/3.9=3, 1896/6.8=3, 2482/6.8=3...(8) HG LEU 66 - HB2 LEU 50 OK 19 89 - 22 - 2648/3.7=4, 1897/6.0=3, 1896/6.7=3, 2482/6.7=3...(8) QD1 ILE 61 - HB2 LEU 50 OK 16 94 - 17 - 2469/1.8=3, 4.6/1664=2, 1266/3.0=2, 2165/4.4=1...(6) QD1 ILE 61 - HB2 LEU 250 OK 16 94 - 17 - 2469/1.8=3, 4.6/1664=2, 1266/2.9=2, 2165/4.6=1...(6) HB2 ARG 58 - HB2 LEU 50 lone 4 94 - 4 - HB2 ARG 58 - HB2 LEU 250 lone 4 94 - 4 - QG2 VAL 84 - HB2 LEU 250 lone 1 99 - 1 - QG2 VAL 84 - HB2 LEU 50 lone 1 99 - 1 - Peak 2472 from c13no.peaks (0.81, 1.22, 42.51 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 50 + HB2 LEU 50 OK 96 96 - 100 - 3.1=100 QD2 LEU 50 + HB2 LEU 250 OK 88 96 - 92 - 1259=18, 2470/1.8=16, 2.1/1274=13, 2.1/1340=13...(37) Peak 2473 from c13no.peaks (2.32, 2.32, 36.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 HG2 GLU 93 + HG2 GLU 93 OK 60 60 - 100 Peak 2474 from c13no.peaks (8.24, 2.32, 36.38 ppm; 3.48 A): 3 out of 12 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 50 92 - 55 - 4.9=35, 900/3.0=12, 904/3.0=9, 899/7.0=4...(7) H GLU 93 + HG2 GLU 93 OK 40 65 - 62 - 5.0=35, 295/3.0=14, 3.0/234=13, 300/5.2=10...(8) H GLU 85 + HG3 GLU 285 OK 39 92 - 43 - 903=10, 900/3.0=6, 3.0/347=6, 902/3.8=5...(15) H GLU 93 - HG2 GLU 293 poor 9 65 - 14 - 181/5.1=3, 295/3.0=3, 3.0/234=3, 294/4.2=2 H GLU 85 - HG2 GLU 293 lone 5 63 - 8 - 903=2, ~1534=2, 3.0/347=2, ~335=1 H GLU 85 - HG2 GLU 93 lone 5 63 - 8 - 903=2, 3.0/347=2, ~1534=1, ~335=1 H GLU 93 - HG3 GLU 285 lone 4 93 - 4 - H GLU 93 - HG3 GLU 85 lone 4 93 - 4 - H TYR 101 - HG3 GLU 285 lone 2 76 - 2 - H TYR 101 - HG3 GLU 85 lone 2 76 - 2 - H TYR 101 - HG2 GLU 93 lone 1 50 - 3 - 918/3.0=1 H TYR 101 - HG2 GLU 293 lone 1 50 - 3 - 918/3.0=1 Peak 2475 from c13no.peaks (6.75, 0.97, 36.36 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.67: QE PHE 60 + HB2 ARG 258 OK 43 55 - 78 - 1523/1.8=20, 2.2/1530=17, 663/3.6=16, 277=13...(18) * QE PHE 60 + HB2 ARG 58 OK 42 55 - 75 - 1523/1.8=20, 2.2/1530=16, 663/4.0=14, ~2476=13...(18) Peak 2476 from c13no.peaks (5.89, 1.34, 36.36 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.77: HZ PHE 60 + HB3 ARG 258 OK 53 74 - 71 - 2.2/1523=22, 1530/1.8=20, ~2475=17, ~277=17...(15) * HZ PHE 60 + HB3 ARG 58 OK 51 74 - 69 - 2.2/1523=21, 1530/1.8=19, ~2475=16, ~277=16...(14) Peak 2477 from c13no.peaks (7.58, 3.80, 66.53 ppm; 4.63 A): 4 out of 6 assignments used, quality = 1.00: * H HIS 69 + HA THR 68 OK 94 94 - 100 - 3.6=100 H HIS 69 + HA THR 268 OK 76 94 - 82 - 1228/3.0=16, 489/3.2=13, 2.9/1891=10, 484/4.9=9...(29) QE PHE 70 + HA THR 68 OK 45 93 - 49 - 6.1/2478=8, 1987/4.8=5, 141/7.9=5, 140/7.9=5...(16) QE PHE 70 + HA THR 268 OK 45 93 - 49 - 6.1/2478=9, 295/8.1=5, 1987/5.3=4, 134=4...(18) H LYS 80 - HA THR 68 OK 13 68 - 19 - 851/3.0=3, 3.0/1890=1, 2170/3.0=1, 2458/5.4=1 H LYS 80 - HA THR 268 OK 13 68 - 18 - 851/3.0=2, 3.0/1890=1, 2458/4.9=1 Peak 2478 from c13no.peaks (7.20, 3.80, 66.53 ppm; 4.59 A): 2 out of 2 assignments used, quality = 0.85: H ARG 71 + HA THR 268 OK 64 96 - 66 - 645/3.6=11, 3.8/1887=9, 239/6.7=6, 640=6...(23) * H ARG 71 + HA THR 68 OK 58 96 - 60 - 645/3.6=10, 3.8/1887=8, 239/6.8=7, 3.8/1886=6...(17) Peak 2479 from c13no.peaks (2.65, 1.52, 26.65 ppm; 4.93 A): 4 out of 4 assignments used, quality = 0.93: HB2 CYS 56 + HG2 ARG 258 OK 70 96 - 73 - 2018=16, 1.8/2021=15, 1521/2.9=14, 1522/2.9=13...(16) * HB2 CYS 56 + HG2 ARG 58 OK 67 96 - 71 - 2018=15, 1.8/2021=14, 1521/3.0=13, 1522/3.0=12...(15) HG3 MET 98 + HG2 ARG 258 OK 15 99 - 15 - 1522/2.9=3, 656/4.9=3, 1521/2.9=3, 3.9/2363=2 HG3 MET 98 + HG2 ARG 58 OK 14 99 - 14 - 1522/3.0=3, 1521/3.0=3, 656/5.0=3, 3.9/2363=2 Peak 2481 from c13no.peaks (2.96, 0.94, 26.69 ppm; 4.69 A): 6 out of 20 assignments used, quality = 0.91: HB3 HIS 69 + HG LEU 66 OK 36 99 - 36 - 4.0/2649=11, 2176/3.7=7, 7.1/172=5, ~1898=4...(8) HB2 TYR 59 + HG LEU 66 OK 35 99 - 36 - 6.9/2640=6, 2.9/2641=5, 1.8/1895=4, 6.0/2641=4...(11) HB2 TYR 59 + HG LEU 266 OK 35 99 - 35 - 6.9/2640=6, 2.9/2641=5, 1.8/1895=4, 6.0/2641=4...(11) HB3 HIS 69 + HG LEU 266 OK 35 99 - 35 - 4.0/2649=11, 2176/4.3=6, 7.1/172=5, ~1898=4...(9) HD2 ARG 52 + HG LEU 266 OK 31 99 - 31 - 5.9/1904=6, 8.1/1897=4, 8.1/2643=4, 8.8/2482=4...(9) HD2 ARG 52 + HG LEU 66 OK 31 99 - 31 - 5.9/1904=6, 8.1/1897=4, 8.1/2643=4, 8.8/2482=4...(9) HG SER 63 - HG LEU 66 OK 18 99 - 18 - 4.0/1967=8, 2.8/1647=2, 2176/3.7=2, 6.9/2637=1...(7) HG SER 63 - HG LEU 266 OK 18 99 - 18 - 4.0/1967=9, 2.8/1647=2, 2176/4.3=2, 6.9/2637=1...(7) HE3 LYS 67 - HG LEU 266 OK 13 88 - 15 - 6.9/1903=6, 6.5/1647=2, 4.9/1164=2, 2176/4.3=2 HB2 HIS 75 - HG LEU 66 OK 12 99 - 12 - 2027/3.0=2, 2176/3.7=2, 2619/6.7=1, ~2571=1 HB2 HIS 75 - HG LEU 266 OK 12 99 - 12 - 2027/3.0=2, 2176/4.3=2, 2619/7.1=1, ~2571=1 HD2 ARG 58 - HG LEU 66 OK 12 93 - 12 - 6.0/2648=3, 3.5/1100=1, 8.0/2641=1, 5.3/1392=1 HD2 ARG 58 - HG LEU 266 OK 11 93 - 12 - 6.0/2648=3, 3.5/1100=1, 8.0/2641=1, 5.3/1392=1 HE3 LYS 67 - HG LEU 66 OK 11 88 - 13 - 6.9/1903=6, 1229/6.7=2, 4.9/1164=2, 2176/3.7=1 HD2 ARG 94 - HG LEU 266 lone 4 99 - 3 - HD2 ARG 94 - HG LEU 66 lone 3 99 - 3 - HE3 LYS 80 - HG LEU 66 lone 3 73 - 4 - 7.1/2649=2 HE3 LYS 80 - HG LEU 266 lone 3 73 - 4 - 7.1/2649=2 HE3 LYS 76 - HG LEU 66 lone 2 99 - 2 - HE3 LYS 76 - HG LEU 266 lone 2 99 - 2 - Peak 2482 from c13no.peaks (3.30, 0.94, 26.65 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.88: HB2 HIS 51 + HG LEU 266 OK 65 93 - 70 - 1.8/1896=23, 3.0/1897=16, 2030=12, 2703/3.0=12...(17) * HB2 HIS 51 + HG LEU 66 OK 65 93 - 70 - 1.8/1896=22, 3.0/1897=16, 2030=12, 2703/3.0=12...(17) Peak 2484 from c13no.peaks (2.96, 2.56, 27.30 ppm; 3.81 A): 2 out of 22 assignments used, quality = 0.95: * HB3 HIS 69 + HB2 HIS 69 OK 87 87 - 100 - 1.8=100 HB3 HIS 69 + HB2 HIS 269 OK 58 87 - 67 - 1419=13, 3.0/789=9, 788/3.0=8, 1943/3.9=7...(23) HB2 TYR 59 - HB2 HIS 269 OK 15 87 - 17 - 286/3.9=2, 2.5/89=2, 1774=2, ~1419=1...(6) HB2 TYR 59 - HB2 HIS 69 OK 15 87 - 17 - 286/4.0=2, 2.5/89=2, 1774=1, ~1419=1...(6) HB2 HIS 75 - HB2 HIS 269 poor 9 86 - 10 - 2674/5.3=3, 2619/6.1=1 HB2 HIS 75 - HB2 HIS 69 lone 8 86 - 10 - 2674/5.3=3, 2619/6.1=1, 1506/6.8=1 HG SER 63 - HB2 HIS 269 lone 6 86 - 7 - 5.6/1949=1 HG SER 63 - HB2 HIS 69 lone 6 86 - 6 - 5.6/1949=1 HD2 ARG 58 - HB2 HIS 269 lone 4 80 - 5 - HD2 ARG 58 - HB2 HIS 69 lone 4 80 - 5 - HD2 ARG 52 - HB2 HIS 269 lone 3 87 - 3 - HD2 ARG 52 - HB2 HIS 69 lone 3 87 - 3 - HE3 LYS 67 - HB2 HIS 269 lone 3 72 - 4 - HE3 LYS 67 - HB2 HIS 69 lone 2 72 - 3 - HB3 ASP 62 - HB2 HIS 269 lone 2 45 - 5 - HB3 ASP 62 - HB2 HIS 69 lone 2 45 - 5 - HE3 LYS 76 - HB2 HIS 269 lone 2 87 - 2 - HD2 ARG 94 - HB2 HIS 269 lone 2 87 - 2 - HE3 LYS 76 - HB2 HIS 69 lone 2 87 - 2 - HD2 ARG 94 - HB2 HIS 69 lone 2 87 - 2 - HE3 LYS 80 - HB2 HIS 269 lone 1 57 - 2 - HE3 LYS 80 - HB2 HIS 69 lone 1 57 - 2 - Peak 2488 from c13no.peaks (7.77, 0.96, 20.55 ppm; 3.43 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2489 from c13no.peaks (8.26, 0.96, 20.55 ppm; 3.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2490 from c13no.peaks (2.13, 0.96, 20.97 ppm; 4.39 A): 0 out of 2 assignments used, low quality = 0.00: HG3 PRO 46 - QG2 VAL 84 lone 1 34 - 3 - 6.3/112=3 HG3 PRO 46 - QG2 VAL 284 lone 1 34 - 3 - 6.3/112=3 Reference assignment not found: HB VAL 84 - QG2 VAL 84 Peak 2491 from c13no.peaks (4.23, 0.96, 20.97 ppm; 3.82 A): 2 out of 18 assignments used, quality = 0.89: * HA VAL 84 + QG2 VAL 84 OK 83 83 - 100 - 3.2=100 HA VAL 84 + QG2 VAL 284 OK 33 83 - 40 - 3.0/555=7, 3.6/2492=6, 612/2.1=5, 3.0/1289=5...(11) HA ALA 95 - QG2 VAL 284 poor 9 90 - 10 - 3.0/968=4, ~969=3 HA ALA 95 - QG2 VAL 84 lone 8 90 - 9 - 3.0/968=3, ~969=3 HA ARG 94 - QG2 VAL 284 lone 8 85 - 9 - 3.6/968=3, 5.4/112=2 HA ARG 94 - QG2 VAL 84 lone 7 85 - 9 - 3.6/968=3, 5.4/112=2 HA GLN 89 - QG2 VAL 84 lone 6 89 - 6 - 6.9/943=1 HA ALA 92 - QG2 VAL 284 poor 6 56 - 10 - 2.9/968=3, 5.3/112=2, 3.6/2492=2, ~969=2 HA ALA 92 - QG2 VAL 84 lone 6 56 - 10 - 2.9/968=2, ~969=2, 3.6/2492=2, 5.3/112=2 HA GLN 89 - QG2 VAL 284 lone 5 89 - 6 - 6.9/943=1 HA HIS 69 - QG2 VAL 284 lone 2 71 - 2 - HA HIS 69 - QG2 VAL 84 lone 2 71 - 2 - HA CYS 56 - QG2 VAL 84 lone 1 54 - 3 - HA CYS 56 - QG2 VAL 284 lone 1 54 - 3 - HB2 SER 72 - QG2 VAL 284 lone 1 91 - 1 - HB2 SER 72 - QG2 VAL 84 lone 1 91 - 1 - HB3 SER 72 - QG2 VAL 284 lone 1 88 - 1 - HB3 SER 72 - QG2 VAL 84 lone 1 88 - 1 - Peak 2492 from c13no.peaks (8.24, 0.96, 20.97 ppm; 3.94 A): 4 out of 6 assignments used, quality = 0.87: * H GLU 85 + QG2 VAL 84 OK 75 79 - 95 - 4.1=89, 899/3.2=21, 907/2.1=20, 901/4.0=14...(8) H GLU 85 + QG2 VAL 284 OK 37 79 - 48 - 906=12, 907/2.1=10, 901/4.0=9, 899/3.2=7...(11) H GLU 93 + QG2 VAL 284 OK 11 80 - 14 - 3.0/112=4, 3.6/112=4, 4.6/968=2, 1847/2.1=2...(6) H GLU 93 + QG2 VAL 84 OK 11 80 - 14 - 3.0/112=4, 3.6/112=3, 4.6/968=2, 1847/2.1=2...(6) H TYR 101 - QG2 VAL 284 lone 3 63 - 6 - 919=4 H TYR 101 - QG2 VAL 84 lone 3 63 - 5 - 919=4 Peak 2494 from c13no.peaks (3.62, 0.89, 20.90 ppm; 3.79 A): 0 out of 2 assignments used, low quality = 0.00: HA3 GLY 49 - QG1 VAL 302 poor 10 62 - 16 - 2498/2.1=11, 3.0/867=2, ~867=1 HA3 GLY 49 - QG1 VAL 102 poor 9 62 - 15 - 2498/2.1=11, 3.0/867=2, ~867=1 Peak 2495 from c13no.peaks (7.83, 0.89, 20.90 ppm; 4.21 A): 1 out of 10 assignments used, quality = 0.98: * H VAL 102 + QG1 VAL 102 OK 98 98 - 100 - 3.9=100 H VAL 102 - QG1 VAL 302 OK 44 98 - 46 - 2.9/113=8, 4/2.1=8, 5/3.2=7, 2/2.1=6...(13) H LEU 79 - QG1 VAL 302 OK 16 99 - 17 - 2497/2.1=3, 3.0/2175=2, 5.2/1734=2, 6.2/1733=2...(8) H LEU 79 - QG1 VAL 102 OK 16 99 - 16 - 2497/2.1=2, 3.0/2175=2, 5.2/1734=2, 6.2/1733=2...(8) H SER 83 - QG1 VAL 302 lone 5 84 - 6 - 3.6/1361=1, 2497/2.1=1 H SER 83 - QG1 VAL 102 lone 5 84 - 6 - 3.6/1361=1 H SER 72 - QG1 VAL 302 lone 1 100 - 1 - H SER 72 - QG1 VAL 102 lone 1 100 - 1 - HD21 ASN 38 - QG1 VAL 102 lone 1 68 - 1 - HD21 ASN 38 - QG1 VAL 302 lone 1 68 - 1 - Peak 2496 from c13no.peaks (7.85, 2.89, 39.28 ppm; 4.00 A): 4 out of 36 assignments used, quality = 0.93: H ALA 39 + HB2 ASN 38 OK 74 86 - 86 - 4.4=77, 37/1.8=17, 336/4.1=12, ~2327=6...(7) H ALA 39 + HB2 ASN 238 OK 44 86 - 51 - 336/3.9=10, 37/1.8=10, 36/3.0=8, 4.4/554=7...(13) * H VAL 102 + HB3 TYR 101 OK 44 51 - 86 - 4.4=75, 1/3.0=18, 4.6/80=12, 1516/1.8=11...(7) H VAL 102 + HB3 TYR 301 OK 12 51 - 24 - 1517=4, 1516/1.8=4, 1/3.0=4, 86/4.0=3...(9) H ALA 39 - HB3 ASN 65 poor 8 62 - 13 - ~155=4, ~1044=2, ~1573=2, 3.6/365=2 H ALA 39 - HB3 TYR 101 lone 6 87 - 7 - 38/3.8=2, 3.6/365=1 H ALA 39 - HB3 TYR 301 lone 6 87 - 7 - 38/4.0=2, 3.6/365=1 H ALA 39 - HB3 ASN 265 lone 6 62 - 9 - ~155=4, 3.6/365=2 H LEU 79 - HB2 ASN 38 lone 5 81 - 6 - 578/5.8=2, 1292/6.8=1 H LEU 79 - HB3 TYR 101 lone 4 81 - 5 - 1292/3.8=2 H LEU 79 - HB2 ASN 238 lone 4 81 - 5 - 578/5.9=2 H LEU 79 - HB3 TYR 301 lone 4 81 - 5 - 1292/4.0=2 H VAL 102 - HB2 ASN 38 lone 3 51 - 5 - 4.6/80=2, 3.6/1138=1 H VAL 102 - HB2 ASN 238 lone 3 51 - 5 - 4.6/80=2, 3.6/1138=1 H VAL 102 - HB3 ASN 65 lone 2 34 - 6 - 4.6/80=2, 3.6/1138=1 H SER 83 - HB3 TYR 101 lone 2 93 - 2 - H SER 83 - HB2 ASN 38 lone 2 93 - 2 - H SER 83 - HB3 TYR 301 lone 2 93 - 2 - H VAL 102 - HB3 ASN 265 lone 2 34 - 5 - 4.6/80=2, 3.6/1138=1 H SER 83 - HB2 ASN 238 lone 2 93 - 2 - H LEU 82 - HB2 ASN 38 lone 2 53 - 3 - H LEU 82 - HB2 ASN 238 lone 1 53 - 3 - H LEU 79 - HB3 ASN 65 lone 1 57 - 2 - H LEU 79 - HB3 ASN 265 lone 1 57 - 2 - H LEU 82 - HB3 ASN 65 lone 1 35 - 2 - H LEU 82 - HB3 TYR 101 lone 1 53 - 1 - H SER 72 - HB3 TYR 101 lone 1 65 - 1 - H LEU 82 - HB3 TYR 301 lone 1 53 - 1 - H SER 72 - HB3 TYR 301 lone 1 65 - 1 - H SER 83 - HB3 ASN 265 lone 1 68 - 1 - H SER 83 - HB3 ASN 65 lone 1 68 - 1 - H SER 72 - HB2 ASN 238 lone 1 65 - 1 - H SER 72 - HB2 ASN 38 lone 1 65 - 1 - H LEU 82 - HB3 ASN 265 lone 0 35 - 1 - H SER 72 - HB3 ASN 65 lone 0 44 - 1 - H SER 72 - HB3 ASN 265 lone 0 44 - 1 - Peak 2497 from c13no.peaks (7.84, 1.89, 33.49 ppm; 3.75 A): 2 out of 10 assignments used, quality = 0.78: * H VAL 102 + HB VAL 102 OK 69 76 - 91 - 3.9=87, 2/2.1=11, 2/2.1=9, 1/6.2=7...(7) H VAL 102 + HB VAL 302 OK 28 76 - 37 - 4=7, 2.9/607=6, 2495/2.1=6, 5/3.0=5...(11) H LEU 79 - HB VAL 302 lone 9 96 - 9 - 2495/2.1=2, 1519=2, 2222/3.0=2, ~2175=1 H LEU 79 - HB VAL 102 lone 9 96 - 9 - 2495/2.1=2, 1519=2, 2222/3.0=2, ~2175=1 H ALA 39 - HB VAL 102 lone 4 80 - 5 - 2222/3.0=1 H ALA 39 - HB VAL 302 lone 4 80 - 5 - 2222/3.0=1 H SER 83 - HB VAL 302 lone 3 96 - 4 - 2222/3.0=1 H SER 83 - HB VAL 102 lone 3 96 - 3 - 2222/3.0=1 H SER 72 - HB VAL 302 lone 1 87 - 1 - H SER 72 - HB VAL 102 lone 1 87 - 1 - Peak 2498 from c13no.peaks (3.62, 1.89, 33.39 ppm; 4.85 A): 0 out of 2 assignments used, low quality = 0.24: HA3 GLY 49 - HB VAL 302 OK 13 46 - 28 - 2494/2.1=24, ~867=3, 2494/114=2 HA3 GLY 49 - HB VAL 102 OK 12 46 - 27 - 2494/2.1=23, ~867=2, 2494/114=2 Peak 2499 from c13no.peaks (4.87, 2.82, 41.54 ppm; 3.93 A): 4 out of 6 assignments used, quality = 0.91: * HA ASP 36 + HB2 ASP 36 OK 74 74 - 100 - 3.0=100 HA ASP 36 + HB2 ASP 236 OK 50 74 - 68 - 384=15, 3.0/112=12, 2500/1.8=11, 3.0/1759=10...(17) HA ASP 42 + HB2 ASP 236 OK 16 77 - 21 - 2500/1.8=4, 3.0/1760=2, 116/3.9=2, ~1160=2...(11) HA ASP 42 + HB2 ASP 36 OK 15 77 - 20 - 2500/1.8=4, 3.0/1760=2, 116/4.2=2, ~1160=2...(11) HA HIS 51 - HB2 ASP 236 lone 2 68 - 3 - HA HIS 51 - HB2 ASP 36 lone 2 68 - 3 - Peak 2500 from c13no.peaks (4.88, 2.60, 41.54 ppm; 3.82 A): 4 out of 6 assignments used, quality = 0.94: * HA ASP 36 + HB3 ASP 36 OK 81 81 - 100 - 3.0=100 HA ASP 36 + HB3 ASP 236 OK 52 81 - 64 - 384/1.8=13, 3.0/113=12, 3.0/1759=10, ~112=7...(17) HA ASP 42 + HB3 ASP 236 OK 21 82 - 25 - 2499/1.8=3, 3.8/2434=3, 394=3, 3.0/1160=3...(12) HA ASP 42 + HB3 ASP 36 OK 20 82 - 24 - 2499/1.8=3, 3.8/2434=3, 394=3, 3.0/1160=3...(12) HA HIS 51 - HB3 ASP 236 lone 2 79 - 3 - HA HIS 51 - HB3 ASP 36 lone 2 79 - 3 - Peak 2501 from c13no.peaks (8.46, 2.82, 41.54 ppm; 3.67 A): 2 out of 6 assignments used, quality = 0.76: * H ASP 36 + HB2 ASP 36 OK 60 76 - 79 - 4.2=68, 113/1.8=19, 4.8/1755=4, 4.8/1755=4...(8) H ASP 36 + HB2 ASP 236 OK 41 76 - 54 - 112=16, 113/1.8=14, 3.0/384=9, 4.2/1759=7...(14) H GLU 90 - HB2 ASP 236 lone 5 77 - 7 - 3.0/1761=3, ~1762=2, 2593/1.8=2 H GLU 90 - HB2 ASP 36 lone 5 77 - 7 - 3.0/1761=2, ~1762=2, 2593/1.8=2 H GLY 99 - HB2 ASP 236 lone 1 71 - 1 - H GLY 99 - HB2 ASP 36 lone 1 71 - 1 - Peak 2502 from c13no.peaks (8.50, 3.90, 50.93 ppm; 3.80 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2503 from c13no.peaks (8.50, 3.72, 50.93 ppm; 4.29 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2504 from c13no.peaks (2.04, 4.24, 57.41 ppm; 3.07 A): 0 out of 36 assignments used, low quality = 0.35: HB3 GLU 90 - HA GLN 89 OK 20 75 - 27 - 5.8=15, 4.0/2340=10, 4.5/2421=2, 7.6/263=1 HB3 GLU 93 - HA ARG 94 OK 18 54 - 34 - 6.1=13, 173/3.0=10, ~180=5, 295/6.2=3...(8) HB2 GLU 85 - HA GLN 89 poor 9 79 - 11 - 2505/3.6=7 HB3 GLU 91 - HA GLN 89 lone 8 89 - 10 - 7.1/2340=3, 3.8/2421=2, 238/8.7=2 HB2 GLU 85 - HA GLN 289 poor 8 79 - 11 - 2505/3.6=7 HB3 GLU 91 - HA ARG 94 poor 7 66 - 11 - 173/3.0=2, ~174=2, 6.0/2339=1, 683=1 HG3 PRO 43 - HA GLN 289 lone 4 77 - 5 - ~2430=4 HB3 GLU 93 - HA ARG 294 lone 4 54 - 8 - 173/2.9=2, ~180=1 HG3 PRO 43 - HA GLN 89 lone 4 77 - 5 - ~2430=4 HB3 PRO 43 - HA GLN 289 lone 4 84 - 4 - ~2430=3 HB3 GLU 90 - HA GLN 289 lone 3 75 - 5 - 4.0/2340=1 HB3 PRO 43 - HA GLN 89 lone 3 84 - 4 - ~2430=3 HB3 GLU 91 - HA ARG 294 lone 3 66 - 4 - HB3 GLU 93 - HA GLN 89 lone 2 75 - 3 - HB3 GLU 90 - HA ARG 94 lone 2 54 - 4 - HB3 GLU 91 - HA GLN 289 lone 2 89 - 3 - HG3 PRO 46 - HA ARG 294 lone 2 71 - 3 - 2.3/264=1 HG3 PRO 46 - HA ARG 94 lone 2 71 - 3 - 2.3/264=1 HG3 PRO 46 - HA GLN 289 lone 2 94 - 2 - HG3 PRO 46 - HA GLN 89 lone 2 94 - 2 - HB3 GLU 93 - HA GLN 289 lone 1 75 - 2 - HB3 GLU 90 - HA ARG 294 lone 1 54 - 3 - HG3 ARG 78 - HA GLN 289 lone 1 87 - 1 - HG3 ARG 78 - HA GLN 89 lone 1 87 - 1 - HB2 GLU 85 - HA ARG 94 lone 1 57 - 2 - HB2 GLU 85 - HA ARG 294 lone 1 57 - 2 - HG2 PRO 37 - HA GLN 289 lone 1 82 - 1 - HG3 ARG 78 - HA ARG 294 lone 1 64 - 1 - HG3 ARG 78 - HA ARG 94 lone 1 64 - 1 - HG2 PRO 37 - HA GLN 89 lone 1 82 - 1 - HG2 PRO 37 - HA ARG 94 lone 1 60 - 1 - HG2 PRO 37 - HA ARG 294 lone 1 60 - 1 - HB3 PRO 43 - HA ARG 294 lone 0 61 - 1 - HB3 PRO 43 - HA ARG 94 lone 0 61 - 1 - HG3 PRO 43 - HA ARG 294 lone 0 55 - 1 - HG3 PRO 43 - HA ARG 94 lone 0 55 - 1 - Peak 2505 from c13no.peaks (8.48, 2.02, 29.89 ppm; 3.41 A): 0 out of 8 assignments used, low quality = 0.00: H GLU 90 - HB2 GLU 285 poor 9 51 - 17 - 202=7, 204/3.0=5, 4.6/939=2, 3.6/2504=1 H GLU 90 - HB2 GLU 85 poor 8 51 - 17 - 202=7, 204/3.0=5, 4.6/939=2, 3.6/2504=2 H ASP 74 - HB2 GLU 85 lone 1 46 - 2 - H ASP 74 - HB2 GLU 285 lone 1 46 - 2 - H ASN 38 - HB2 GLU 285 lone 1 40 - 2 - H ASN 38 - HB2 GLU 85 lone 1 40 - 2 - H ASP 36 - HB2 GLU 285 lone 0 27 - 1 - H ASP 36 - HB2 GLU 85 lone 0 27 - 1 - Peak 2506 from c13no.peaks (1.91, 1.91, 32.36 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HB2 LYS 80 + HB2 LYS 80 OK 95 95 - 100 HB3 LYS 80 + HB3 LYS 80 OK 95 95 - 100 HB3 LYS 76 + HB3 LYS 76 OK 95 95 - 100 HB3 LYS 73 + HB3 LYS 73 OK 87 87 - 100 HB3 LYS 67 + HB3 LYS 67 OK 67 67 - 100 * HB3 LYS 77 + HB3 LYS 77 OK 60 60 - 100 Peak 2507 from c13no.peaks (7.16, 0.81, 23.15 ppm; 4.66 A): 2 out of 4 assignments used, quality = 0.93: QD PHE 41 + QD2 LEU 250 OK 73 99 - 74 - 2.4/1611=18, 2510/2.1=17, 321=15, 4.6/507=11...(18) * QD PHE 41 + QD2 LEU 50 OK 73 99 - 74 - 2.4/1611=18, 2510/2.1=17, 321=15, 4.6/507=11...(18) HD22 ASN 65 - QD2 LEU 50 OK 17 88 - 19 - 2510/2.1=4, 1057/3.1=3, ~1048=3, 1054/3.9=3 HD22 ASN 65 - QD2 LEU 250 OK 17 88 - 19 - 2510/2.1=4, 1057/3.1=3, ~1048=3, 1054/3.9=2 Peak 2508 from c13no.peaks (1.42, 0.91, 26.01 ppm; 3.36 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2509 from c13no.peaks (1.75, 0.91, 26.01 ppm; 3.29 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2510 from c13no.peaks (7.16, 0.95, 25.68 ppm; 4.10 A): 4 out of 4 assignments used, quality = 0.85: QD PHE 41 + QD1 LEU 250 OK 55 88 - 62 - 125=14, 2507/2.1=12, 2.4/2107=12, ~1611=10...(16) * QD PHE 41 + QD1 LEU 50 OK 55 88 - 62 - 125=14, 2507/2.1=12, 2.4/2107=11, ~1611=10...(16) HD22 ASN 65 + QD1 LEU 250 OK 14 71 - 19 - 1060=3, 2507/2.1=3, ~1048=3, 1057/3.1=3...(6) HD22 ASN 65 + QD1 LEU 50 OK 14 71 - 19 - 1060=3, 2507/2.1=3, ~1048=3, 1057/3.1=3...(6) Peak 2511 from c13no.peaks (7.28, 0.95, 25.68 ppm; 3.98 A): 4 out of 8 assignments used, quality = 0.98: H LEU 50 + QD1 LEU 50 OK 77 88 - 88 - 4.5=68, 596/2.1=17, 592/2.1=14, 594/3.1=13...(15) H LEU 50 + QD1 LEU 250 OK 74 88 - 84 - 596/2.1=16, 592/2.1=16, 597/3.1=12, 599=11...(27) QE PHE 41 + QD1 LEU 250 OK 46 80 - 58 - 2.2/2510=13, 279=8, ~2507=7, 4.4/2107=7...(18) * QE PHE 41 + QD1 LEU 50 OK 46 80 - 58 - 2.2/2510=13, 279=8, ~2507=7, 4.4/2107=7...(18) HZ PHE 41 - QD1 LEU 250 OK 36 83 - 43 - 3.8/2510=10, 2.2/279=7, 5.8/2107=5, 2104/2.1=4...(14) HZ PHE 41 - QD1 LEU 50 OK 36 83 - 43 - 3.8/2510=9, 2.2/279=7, 5.8/2107=5, 2104/2.1=4...(14) H ARG 58 - QD1 LEU 250 lone 5 57 - 9 - 658/3.9=3 H ARG 58 - QD1 LEU 50 lone 5 57 - 9 - 658/3.9=3 Peak 2512 from c13no.peaks (7.19, 3.07, 40.32 ppm; 3.36 A): 0 out of 2 assignments used, low quality = 0.00: H ARG 71 - HB3 PHE 41 lone 5 75 - 7 - 935/4.0=2, 3.0/1063=1 H ARG 71 - HB3 PHE 241 lone 5 75 - 6 - 935/4.0=2, 3.0/1063=1 Peak 2515 from c13no.peaks (1.86, 0.88, 23.66 ppm; 4.03 A): 3 out of 18 assignments used, quality = 0.95: * HB3 LEU 54 + QD2 LEU 54 OK 74 74 - 100 - 3.1=100 HB3 LEU 54 + QD2 LEU 254 OK 71 74 - 96 - 1.8/907=22, 3.1/908=16, 522/2.1=16, 1110/2.1=15...(40) HB3 LEU 66 + QD2 LEU 254 OK 31 76 - 41 - 5.8/905=7, 4.1/1518=7, 523=4, 1353/2.1=4...(18) HB3 LEU 66 - QD2 LEU 54 OK 31 76 - 41 - 5.8/905=7, 4.1/1518=7, 523=4, 522/2.1=4...(19) HB2 ARG 78 - QD2 LEU 254 poor 6 45 - 13 - 3.7/1733=2, 3.7/1735=2, 3.0/1734=2 HB2 ARG 78 - QD2 LEU 54 poor 6 45 - 13 - 3.7/1733=2, 3.7/1735=2, 3.0/1734=2 HB3 ARG 71 - QD2 LEU 254 lone 4 76 - 5 - HB3 ARG 71 - QD2 LEU 54 lone 4 76 - 5 - HG3 ARG 71 - QD2 LEU 254 lone 4 56 - 6 - HG3 ARG 71 - QD2 LEU 54 lone 3 56 - 6 - HB3 LYS 67 - QD2 LEU 254 lone 3 37 - 8 - 8.9/905=3, 7.5/1518=2 HB3 LYS 67 - QD2 LEU 54 lone 3 37 - 8 - 8.9/905=3, 7.5/1518=2 HB3 ARG 94 - QD2 LEU 254 lone 2 76 - 3 - HB3 ARG 94 - QD2 LEU 54 lone 2 76 - 3 - HB VAL 102 - QD2 LEU 254 lone 2 47 - 5 - HB VAL 102 - QD2 LEU 54 lone 2 47 - 5 - HB3 HIS 75 - QD2 LEU 254 lone 1 49 - 3 - HB3 HIS 75 - QD2 LEU 54 lone 1 49 - 3 - Peak 2516 from c13no.peaks (1.74, 0.88, 23.66 ppm; 3.30 A): 2 out of 8 assignments used, quality = 0.92: * HG LEU 54 + QD2 LEU 54 OK 76 76 - 100 - 2.1=100 HG LEU 54 + QD2 LEU 254 OK 67 76 - 88 - 1359=17, 2.1/908=16, 756/2.1=14, 2.9/907=13...(31) HG LEU 82 - QD2 LEU 254 poor 9 73 - 12 - 3.7/1361=2, 1356/2.1=2, 3.0/1683=2, ~2529=1 HG LEU 82 - QD2 LEU 54 poor 9 73 - 12 - 1356/2.1=2, 3.0/1683=2, 3.7/1361=2, ~2529=1...(6) HG3 ARG 94 - QD2 LEU 254 lone 1 41 - 2 - HG3 ARG 94 - QD2 LEU 54 lone 1 41 - 2 - HD3 LYS 77 - QD2 LEU 54 lone 1 43 - 2 - HD3 LYS 77 - QD2 LEU 254 lone 1 43 - 2 - Peak 2517 from c13no.peaks (4.15, 0.88, 23.66 ppm; 3.14 A): 4 out of 20 assignments used, quality = 0.88: HA LEU 54 + QD2 LEU 254 OK 49 68 - 73 - 240=13, 3.0/907=12, 1354/2.1=9, 3.9/908=8...(26) * HA LEU 54 + QD2 LEU 54 OK 48 68 - 70 - 3.9=50, 3.0/907=13, 1354/2.1=9, 3.6/803=5...(9) HA ALA 55 + QD2 LEU 254 OK 32 71 - 45 - 3.0/803=5, ~2134=4, ~799=4, 755/2.1=4...(22) HA ALA 55 + QD2 LEU 54 OK 32 71 - 44 - 6.3=12, 3.0/803=6, ~2134=4, ~799=4...(14) HA GLN 81 - QD2 LEU 254 poor 8 76 - 10 - 1355=2, 1354/2.1=1, ~516=1 HA GLN 81 - QD2 LEU 54 poor 8 76 - 10 - 1355=2, 1354/2.1=1, ~516=1 HB THR 64 - QD2 LEU 54 poor 7 66 - 11 - 6.1/905=3, ~1881=2, 7.7/1518=1 HB THR 64 - QD2 LEU 254 poor 7 66 - 10 - 6.1/905=3, ~1881=2, 7.7/1518=1 HA LYS 80 - QD2 LEU 54 lone 4 60 - 6 - HA LYS 80 - QD2 LEU 254 lone 4 60 - 6 - HA ARG 78 - QD2 LEU 54 lone 4 53 - 7 - HA ARG 78 - QD2 LEU 254 lone 4 53 - 7 - HA LEU 50 - QD2 LEU 254 lone 2 73 - 3 - HA LEU 50 - QD2 LEU 54 lone 2 73 - 3 - HA GLU 91 - QD2 LEU 254 lone 2 75 - 2 - HA GLU 91 - QD2 LEU 54 lone 2 75 - 2 - HB THR 68 - QD2 LEU 54 lone 1 66 - 2 - HB THR 68 - QD2 LEU 254 lone 1 66 - 2 - HA GLU 93 - QD2 LEU 254 lone 1 53 - 1 - HA GLU 93 - QD2 LEU 54 lone 1 53 - 1 - Peak 2519 from c13no.peaks (7.89, 3.87, 57.73 ppm; 4.28 A): 2 out of 8 assignments used, quality = 0.56: H LEU 82 + HA LEU 279 OK 34 73 - 47 - 1497=10, 5.0/2174=8, 3.9/1678=7, 4.3/2175=7...(11) * H LEU 82 + HA LEU 79 OK 33 73 - 46 - 1497=11, 5.0/2174=8, 3.9/1678=7, 4.3/2175=7...(10) H GLY 49 - HA LEU 279 lone 5 73 - 7 - 868/4.1=2, 872/2.9=1, 6.9/1680=1 H GLY 49 - HA LEU 79 lone 5 73 - 7 - 868/4.0=2, 872/3.0=1, 6.9/1680=1 H THR 64 - HA LEU 279 lone 3 77 - 4 - H THR 64 - HA LEU 79 lone 3 77 - 4 - H PHE 70 - HA LEU 279 lone 3 70 - 4 - 244/3.6=2 H PHE 70 - HA LEU 79 lone 3 70 - 4 - 244/3.6=2 Peak 2520 from c13no.peaks (8.51, 4.40, 57.69 ppm; 4.00 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H ASP 74 - HA ASP 74 Peak 2521 from c13no.peaks (3.45, 4.14, 57.73 ppm; 3.87 A): 2 out of 6 assignments used, quality = 0.53: * HD2 ARG 78 + HA ARG 78 OK 33 52 - 63 - 5.3=38, 1.8/2522=10, 2199/3.0=8, 3.0/1458=7...(10) HD2 ARG 78 + HA ARG 278 OK 30 52 - 59 - 1459=11, 1465/3.9=9, 1.8/2522=8, 1297/3.9=8...(18) HD2 ARG 78 - HA GLU 291 lone 6 69 - 9 - 1459=2, 1.8/2522=2 HD2 ARG 78 - HA GLU 91 lone 6 69 - 9 - 1459=2, 1.8/2522=2 HD2 ARG 78 - HA GLN 281 lone 5 54 - 9 - 1459=1, 1.8/2522=1, 1459/5.4=1 HD2 ARG 78 - HA GLN 81 lone 5 54 - 8 - 1459=1, 1.8/2522=1, 1459/5.3=1 Peak 2522 from c13no.peaks (3.19, 4.14, 57.73 ppm; 3.80 A): 0 out of 24 assignments used, low quality = 0.42: ! HD3 ARG 78 - HA ARG 78 OK 25 40 - 63 - 5.3=36, 1.8/2521=14, 3.0/1458=7, ~2199=5...(10) HD3 ARG 78 - HA ARG 278 OK 22 40 - 55 - 1.8/2521=13, 1460=8, 1740/3.9=6, ~2195=5...(19) HD3 PRO 46 - HA ARG 278 poor 9 45 - 21 - ~724=8, 1333/3.0=3, 1740/3.9=2, 1298/3.9=2...(6) HD3 PRO 46 - HA ARG 78 poor 9 45 - 21 - ~724=8, 1333/3.0=3, 1740/3.8=2, 1298/3.8=2...(6) HD3 ARG 78 - HA GLU 291 lone 5 55 - 9 - 1.8/2521=3, 1460=2 HD3 ARG 78 - HA GLU 91 lone 5 55 - 9 - 1.8/2521=3, 1460=2 HD3 ARG 78 - HA GLN 281 lone 3 42 - 8 - 1.8/2521=2, 1460=1 HD3 ARG 78 - HA GLN 81 lone 3 42 - 8 - 1.8/2521=2, 1460=1 HD3 ARG 94 - HA GLU 91 lone 2 62 - 4 - 6.3/174=3 HD3 ARG 58 - HA GLN 281 lone 1 54 - 3 - HD3 ARG 58 - HA GLN 81 lone 1 54 - 3 - HD3 PRO 46 - HA GLN 281 lone 1 47 - 3 - HD3 PRO 46 - HA GLN 81 lone 1 47 - 3 - HD3 PRO 46 - HA GLU 291 lone 1 60 - 2 - HD3 PRO 46 - HA GLU 91 lone 1 60 - 2 - HD3 ARG 94 - HA GLU 291 lone 1 62 - 2 - 6.3/174=1 HD3 ARG 58 - HA ARG 78 lone 1 52 - 2 - HD3 ARG 94 - HA GLN 281 lone 1 48 - 2 - HD3 ARG 94 - HA GLN 81 lone 1 48 - 2 - HD3 ARG 94 - HA ARG 78 lone 1 46 - 2 - HD3 ARG 94 - HA ARG 278 lone 1 46 - 2 - HD3 ARG 58 - HA ARG 278 lone 1 52 - 2 - HD3 ARG 58 - HA GLU 291 lone 1 69 - 1 - HD3 ARG 58 - HA GLU 91 lone 1 69 - 1 - Peak 2523 from c13no.peaks (2.03, 4.14, 57.73 ppm; 2.94 A): 6 out of 48 assignments used, quality = 0.88: HB3 GLU 91 + HA GLU 91 OK 66 69 - 96 - 3.0=95, 51/3.6=8, 939/3.0=8 HG3 ARG 78 + HA ARG 78 OK 34 52 - 65 - 3.8=47, 3.0/2521=6, 1.8/1458=6, 2044/3.0=4...(13) HG3 ARG 78 + HA ARG 278 OK 21 52 - 40 - 3.0/2521=6, 3.0/2522=4, 2044/3.0=4, 1.8/1458=3...(20) HB3 GLU 90 + HA GLU 91 OK 15 69 - 21 - 6.2=11, 939/3.0=6, 51/3.6=4, 202/6.5=2 HB2 GLU 85 + HA ARG 78 OK 13 53 - 24 - 1457=7, 2336/3.0=6, 2337/3.6=3, 1463/5.3=2...(6) HB2 GLU 85 + HA ARG 278 OK 12 53 - 24 - 1457=7, 2336/3.0=6, 2337/3.6=3, 1463/5.3=3...(6) HB2 GLU 85 - HA GLU 291 poor 8 70 - 12 - 1457=3, 2505/6.3=2, 939/3.0=2, 51/3.6=1 HB2 GLU 85 - HA GLU 91 poor 8 70 - 11 - 1457=3, 939/3.0=2, 51/3.6=1 HG3 PRO 46 - HA ARG 78 lone 4 50 - 8 - 2.3/2522=2, 2.3/2589=1 HG3 PRO 46 - HA ARG 278 lone 4 50 - 8 - 2.3/2522=2, 2.3/2589=1 HG3 ARG 78 - HA GLU 291 lone 4 70 - 5 - 3.0/2521=1 HG3 ARG 78 - HA GLU 91 lone 4 70 - 5 - 3.0/2521=1 HG3 PRO 43 - HA ARG 78 lone 3 52 - 6 - 762/7.9=2 HG3 ARG 78 - HA GLN 81 lone 3 55 - 6 - HG3 ARG 78 - HA GLN 281 lone 3 55 - 6 - HG3 PRO 43 - HA ARG 278 lone 3 52 - 6 - 762/8.1=3 HG2 PRO 37 - HA ARG 78 lone 3 53 - 6 - 637/8.8=1, 637/8.8=1 HB2 GLU 85 - HA GLN 81 lone 3 55 - 5 - 1457=2 HB2 GLU 85 - HA GLN 281 lone 3 55 - 5 - 1457=1 HB3 GLU 91 - HA GLN 281 lone 2 54 - 4 - HB3 GLU 91 - HA GLN 81 lone 2 54 - 4 - HG2 PRO 37 - HA ARG 278 lone 2 53 - 3 - HB3 GLU 91 - HA GLU 291 lone 2 69 - 3 - HB3 GLU 90 - HA GLU 291 lone 2 69 - 2 - HB3 PRO 43 - HA ARG 78 lone 2 53 - 3 - HG2 PRO 37 - HA GLN 81 lone 1 55 - 2 - HB3 PRO 43 - HA ARG 278 lone 1 53 - 2 - HG3 PRO 46 - HA GLU 91 lone 1 67 - 2 - HG3 PRO 46 - HA GLU 291 lone 1 67 - 2 - HB3 GLU 91 - HA ARG 78 lone 1 52 - 2 - HB3 GLU 91 - HA ARG 278 lone 1 52 - 2 - HG2 PRO 37 - HA GLN 281 lone 1 55 - 2 - HG2 PRO 37 - HA GLU 91 lone 1 70 - 1 - HG2 PRO 37 - HA GLU 291 lone 1 70 - 1 - HB3 PRO 43 - HA GLU 91 lone 1 70 - 1 - HB3 PRO 43 - HA GLU 291 lone 1 70 - 1 - HG3 PRO 46 - HA GLN 81 lone 1 52 - 1 - HG3 PRO 46 - HA GLN 281 lone 1 52 - 1 - HG3 PRO 43 - HA GLU 91 lone 1 70 - 1 - HG3 PRO 43 - HA GLU 291 lone 1 70 - 1 - HB3 GLU 90 - HA GLN 281 lone 1 54 - 1 - HB3 GLU 90 - HA GLN 81 lone 1 54 - 1 - HB3 GLU 90 - HA ARG 78 lone 0 52 - 1 - HB3 PRO 43 - HA GLN 81 lone 0 55 - 1 - HB3 PRO 43 - HA GLN 281 lone 0 55 - 1 - HB3 GLU 90 - HA ARG 278 lone 0 52 - 1 - HG3 PRO 43 - HA GLN 281 lone 0 55 - 0 - HG3 PRO 43 - HA GLN 81 lone 0 55 - 0 - Reference assignment not found: HB3 ARG 78 - HA ARG 78 Peak 2524 from c13no.peaks (1.89, 4.14, 57.73 ppm; 3.15 A): 5 out of 90 assignments used, quality = 0.73: HB2 ARG 78 + HA ARG 78 OK 53 53 - 100 - 3.0=100 HB2 ARG 78 + HA ARG 278 OK 20 53 - 38 - 3.7/2521=6, 2193/3.0=4, 3.7/2522=4, 3.0/1739=3...(19) HB3 LYS 77 + HA ARG 78 OK 10 40 - 26 - 5.9=15, 766/3.0=3, 3.0/1458=2, ~773=2...(7) HB2 LYS 80 + HA GLN 81 OK 10 32 - 31 - 6.0=14, 511/2.9=4, ~511=3, ~509=2...(10) HB3 LYS 80 + HA GLN 81 OK 10 32 - 31 - 6.0=14, 511/2.9=4, ~511=3, ~509=2...(10) HB3 GLU 85 - HA ARG 78 poor 9 46 - 19 - 1.8/1457=7, ~2336=4, 2193/3.0=2, 2426=1...(6) HB3 GLU 85 - HA ARG 278 poor 9 46 - 19 - 1.8/1457=7, ~2336=4, 2193/3.0=2, 2426=1...(6) HB3 HIS 75 - HA ARG 278 poor 7 53 - 13 - 2387/3.0=2, ~2026=2, 2389=1, ~2416=1 HB3 HIS 75 - HA ARG 78 poor 6 53 - 12 - 2387/3.0=2, ~2026=1, 2389=1, ~2416=1 HB3 LYS 77 - HA ARG 278 poor 6 40 - 14 - 4.2/2190=2, ~775=2, ~2311=2, 766/3.0=1...(6) HB3 GLU 85 - HA GLU 291 lone 6 62 - 9 - 1.8/1457=3, ~939=1 HB3 GLU 85 - HA GLU 91 lone 6 62 - 9 - 1.8/1457=3, ~939=1 HB3 LYS 80 - HA GLN 281 poor 5 32 - 16 - ~2580=2, 4.2/509=2, 511/2.9=2, ~511=1 HB2 LYS 80 - HA GLN 281 poor 5 32 - 16 - ~2580=2, 4.2/509=2, 511/2.9=2, ~511=1 HB3 LYS 76 - HA ARG 278 lone 3 49 - 7 - 2577/5.4=1, 640/8.1=1 HB2 ARG 78 - HA GLN 81 lone 3 55 - 6 - HB2 ARG 78 - HA GLN 281 lone 3 55 - 6 - HB2 ARG 78 - HA GLU 291 lone 3 70 - 5 - 3.7/2521=1 HB2 ARG 78 - HA GLU 91 lone 3 70 - 5 - 3.7/2521=1 HB3 LYS 76 - HA ARG 78 lone 3 49 - 7 - 2577/5.4=1, 2263/5.7=1, 766/3.0=1 HB3 ARG 94 - HA GLU 91 lone 3 46 - 7 - 3.9/174=4 HB3 LYS 80 - HA ARG 78 lone 3 31 - 8 - 4.0/541=2, 581/3.6=1 HB2 LYS 80 - HA ARG 78 lone 3 31 - 8 - 4.0/541=2, 581/3.6=1 HB2 LYS 80 - HA ARG 278 lone 3 31 - 8 - 4.0/541=1, 581/3.6=1 HB3 LYS 80 - HA ARG 278 lone 3 31 - 8 - 4.0/541=1, 581/3.6=1 HB3 GLU 85 - HA GLN 81 lone 2 48 - 4 - 1.8/1457=1 HB VAL 102 - HA ARG 278 lone 2 53 - 3 - 2497/3.6=1 HB VAL 102 - HA ARG 78 lone 2 53 - 3 - 2497/3.6=1 HB3 LYS 67 - HA GLN 281 lone 2 54 - 3 - HB3 LYS 67 - HA GLN 81 lone 2 54 - 3 - HB3 GLU 85 - HA GLN 281 lone 2 48 - 3 - 1.8/1457=1 HB3 ARG 94 - HA GLU 291 lone 2 46 - 3 - 3.9/174=2 HB3 ARG 94 - HA GLN 281 lone 1 35 - 4 - 3.9/174=1 HB3 ARG 94 - HA GLN 81 lone 1 35 - 4 - 3.9/174=1 HB2 GLU 40 - HA ARG 278 lone 1 51 - 3 - HB2 GLU 40 - HA ARG 78 lone 1 51 - 3 - HB3 LYS 73 - HA ARG 278 lone 1 36 - 3 - HB3 LYS 67 - HA ARG 78 lone 1 52 - 2 - HB3 LYS 67 - HA ARG 278 lone 1 52 - 2 - HB3 LYS 73 - HA ARG 78 lone 1 36 - 3 - HB2 GLU 40 - HA GLU 291 lone 1 68 - 1 - HB2 GLU 40 - HA GLU 91 lone 1 68 - 1 - HB3 ARG 71 - HA ARG 78 lone 1 29 - 3 - ~774=1 HB3 ARG 71 - HA ARG 278 lone 1 29 - 3 - HB3 LEU 66 - HA ARG 278 lone 1 32 - 3 - HB3 LEU 66 - HA ARG 78 lone 1 32 - 3 - HB3 LYS 77 - HA GLN 281 lone 1 42 - 2 - HB3 LYS 80 - HA GLU 291 lone 1 42 - 2 - HB2 LYS 80 - HA GLU 291 lone 1 42 - 2 - HB3 LYS 77 - HA GLN 81 lone 1 42 - 2 - HB3 LYS 80 - HA GLU 91 lone 1 42 - 2 - HB2 LYS 80 - HA GLU 91 lone 1 42 - 2 - HB VAL 102 - HA GLN 281 lone 1 55 - 1 - HB VAL 102 - HA GLN 81 lone 1 55 - 1 - HB3 LEU 66 - HA GLN 81 lone 1 34 - 2 - HB3 LEU 66 - HA GLN 281 lone 1 34 - 2 - HB3 LYS 76 - HA GLN 281 lone 1 51 - 1 - HG3 PRO 37 - HA ARG 78 lone 1 31 - 2 - HB3 ARG 94 - HA ARG 78 lone 1 33 - 2 - HB3 ARG 94 - HA ARG 278 lone 1 33 - 2 - HB3 LYS 76 - HA GLN 81 lone 1 51 - 1 - HG3 PRO 37 - HA ARG 278 lone 1 31 - 2 - HB3 LYS 77 - HA GLU 291 lone 1 55 - 1 - HB3 LYS 77 - HA GLU 91 lone 1 55 - 1 - HB3 LYS 67 - HA GLU 291 lone 0 69 - 1 - HB3 LYS 67 - HA GLU 91 lone 0 69 - 1 - HB3 HIS 75 - HA GLN 281 lone 0 55 - 1 - HB3 HIS 75 - HA GLN 81 lone 0 55 - 1 - HB VAL 102 - HA GLU 91 lone 0 70 - 1 - HB VAL 102 - HA GLU 291 lone 0 70 - 1 - HB3 HIS 75 - HA GLU 91 lone 0 70 - 1 - HB3 HIS 75 - HA GLU 291 lone 0 70 - 1 - HB3 LEU 66 - HA GLU 291 lone 0 44 - 1 - HB3 LEU 66 - HA GLU 91 lone 0 44 - 1 - HB2 GLU 40 - HA GLN 281 lone 0 53 - 1 - HB2 GLU 40 - HA GLN 81 lone 0 53 - 1 - HB3 LYS 76 - HA GLU 291 lone 0 65 - 0 - HG3 PRO 37 - HA GLU 91 lone 0 42 - 1 - HG3 PRO 37 - HA GLU 291 lone 0 42 - 1 - HB3 LYS 76 - HA GLU 91 lone 0 65 - 0 - HB3 ARG 71 - HA GLN 81 lone 0 31 - 1 - HB3 ARG 71 - HA GLN 281 lone 0 31 - 1 - HG3 PRO 37 - HA GLN 81 lone 0 32 - 1 - HG3 PRO 37 - HA GLN 281 lone 0 32 - 1 - HB3 LYS 73 - HA GLU 91 lone 0 49 - 0 - HB3 LYS 73 - HA GLU 291 lone 0 49 - 0 - HB3 ARG 71 - HA GLU 291 lone 0 40 - 1 - HB3 ARG 71 - HA GLU 91 lone 0 40 - 1 - HB3 LYS 73 - HA GLN 81 lone 0 38 - 1 - HB3 LYS 73 - HA GLN 281 lone 0 38 - 0 - Peak 2525 from c13no.peaks (7.89, 0.90, 23.09 ppm; 3.92 A): 2 out of 10 assignments used, quality = 0.96: * H LEU 82 + QD2 LEU 82 OK 90 99 - 91 - 4.3=73, 3.0/2527=19, 532/2.1=19, 3.9/1683=16...(14) H LEU 82 + QD2 LEU 282 OK 63 99 - 64 - 535=15, 532/2.1=14, 3.0/2527=10, 1684/3.1=8...(19) H THR 64 - QD2 LEU 282 lone 9 89 - 10 - 1933/2.1=2, 1685/3.1=1, 248/4.0=1, ~1679=1 H THR 64 - QD2 LEU 82 lone 9 89 - 10 - 1933/2.1=2, 1685/3.1=2, 248/4.1=1, ~1679=1 H ALA 39 - QD2 LEU 282 poor 8 71 - 11 - ~1676=2, ~1677=2, 1684/3.1=2, 1685/3.1=1 H ALA 39 - QD2 LEU 82 poor 7 71 - 10 - ~1676=2, ~1677=2, 1684/3.1=2, 1685/3.1=1 H GLY 49 - QD2 LEU 282 lone 5 83 - 7 - 873/2526=1, 872/3.1=1 H GLY 49 - QD2 LEU 82 lone 5 83 - 6 - 873/2526=1, 872/3.1=1 H PHE 70 - QD2 LEU 282 lone 2 78 - 3 - H PHE 70 - QD2 LEU 82 lone 2 78 - 3 - Peak 2526 from c13no.peaks (6.71, 0.90, 23.09 ppm; 4.75 A): 0 out of 4 assignments used, low quality = 0.26: QE TYR 59 - QD2 LEU 82 OK 14 90 - 16 - 2.2/94=4, 301=3, 223/3.1=3, ~90=2 QE TYR 59 - QD2 LEU 282 OK 14 90 - 15 - 2.2/94=3, 301=3, 223/3.1=3, ~90=2 QE PHE 60 - QD2 LEU 82 lone 6 85 - 7 - QE PHE 60 - QD2 LEU 282 lone 6 85 - 7 - Peak 2527 from c13no.peaks (4.27, 0.90, 23.09 ppm; 3.05 A): 2 out of 12 assignments used, quality = 0.66: * HA LEU 82 + QD2 LEU 82 OK 53 83 - 64 - 4.1=42, 3.0/1683=14, 3.0/535=8, 3.6/669=6...(9) HA LEU 82 + QD2 LEU 282 OK 27 83 - 32 - 3.0/535=6, 3.0/1683=5, 2344/3.1=5, 3.7/2529=4...(12) HA VAL 84 - QD2 LEU 82 poor 9 60 - 15 - 8.1=5, 8.9/1683=5, ~561=3, 6.4/669=2 HA VAL 84 - QD2 LEU 282 lone 3 60 - 5 - 8.9/1683=2, ~561=1, 6.4/669=1 HA GLU 40 - QD2 LEU 82 lone 2 73 - 3 - HA GLU 40 - QD2 LEU 282 lone 2 73 - 3 - HA VAL 102 - QD2 LEU 82 lone 2 90 - 2 - HA VAL 102 - QD2 LEU 282 lone 2 90 - 2 - HA PRO 43 - QD2 LEU 82 lone 1 100 - 1 - HA PRO 43 - QD2 LEU 282 lone 1 100 - 1 - HA HIS 69 - QD2 LEU 82 lone 1 78 - 1 - HA HIS 69 - QD2 LEU 282 lone 0 78 - 1 - Peak 2528 from c13no.peaks (4.14, 0.90, 23.09 ppm; 3.53 A): 4 out of 20 assignments used, quality = 0.72: HA GLN 81 + QD2 LEU 82 OK 43 99 - 43 - 6.4=17, 3.6/535=10, 5.4/2527=7, ~516=5...(10) HA GLN 81 + QD2 LEU 282 OK 26 99 - 26 - 3.6/535=7, 5.4/2527=3, ~516=3, 1355=2...(11) HA LYS 80 + QD2 LEU 82 OK 22 96 - 23 - 8.6=7, 5.4/2175=3, 6.9/535=3, 8.1/2527=3...(8) HA LYS 80 + QD2 LEU 282 OK 17 96 - 18 - 5.4/2175=3, 6.9/2525=2, 2580/7.1=2, 8.1/2527=1...(8) HA LEU 54 - QD2 LEU 82 lone 9 99 - 9 - 4.3/2529=2 HA LEU 54 - QD2 LEU 282 lone 9 99 - 9 - 4.3/2529=1 HA ARG 78 - QD2 LEU 82 lone 9 90 - 10 - 5.4/2175=3, 3.8/1734=1 HA ARG 78 - QD2 LEU 282 lone 9 90 - 10 - 5.4/2175=3, 3.8/1734=1 HB THR 64 - QD2 LEU 82 lone 6 99 - 6 - 2180/4.1=1 HB THR 64 - QD2 LEU 282 lone 6 99 - 6 - 2180/4.0=1 HA ALA 55 - QD2 LEU 82 lone 6 100 - 6 - 6.8/476=1 HA ALA 55 - QD2 LEU 282 lone 6 100 - 6 - HA LEU 50 - QD2 LEU 282 lone 4 93 - 4 - HA LEU 50 - QD2 LEU 82 lone 4 93 - 4 - HA GLU 91 - QD2 LEU 282 lone 3 100 - 3 - HA GLU 91 - QD2 LEU 82 lone 3 100 - 3 - HB THR 68 - QD2 LEU 82 lone 2 99 - 2 - HB THR 68 - QD2 LEU 282 lone 2 99 - 2 - HA GLU 93 - QD2 LEU 282 lone 1 63 - 2 - HA GLU 93 - QD2 LEU 82 lone 1 63 - 2 - Peak 2529 from c13no.peaks (1.75, 0.90, 23.09 ppm; 3.06 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 82 + QD2 LEU 82 OK 100 100 - 100 - 2.1=100 HG LEU 82 - QD2 LEU 282 OK 30 100 - 30 - 3.0/1683=5, 3.7/2527=5, 1682/4.0=4, 532/4.8=4...(9) HG LEU 54 - QD2 LEU 82 OK 11 97 - 11 - 1359=1, 1682/4.1=1, 532/4.3=1 HG LEU 54 - QD2 LEU 282 OK 11 97 - 11 - 1359=1, 1682/4.0=1 HD3 LYS 73 - QD2 LEU 282 lone 1 81 - 1 - HD3 LYS 73 - QD2 LEU 82 lone 1 81 - 1 - Reference assignment not found: HB3 LEU 82 - QD2 LEU 82 Peak 2530 from c13no.peaks (1.62, 0.90, 23.09 ppm; 3.40 A): 6 out of 12 assignments used, quality = 0.94: * HB2 LEU 82 + QD2 LEU 82 OK 78 78 - 100 - 3.1=100 HB2 LEU 82 + QD2 LEU 282 OK 39 78 - 50 - 1683=10, 3.0/2527=8, 3.0/2529=6, 3.9/535=5...(17) HB3 LEU 79 + QD2 LEU 82 OK 23 93 - 25 - 3.0/2175=6, ~2174=5, ~1678=2, ~1679=2...(10) HB3 LEU 79 + QD2 LEU 282 OK 22 93 - 24 - 3.0/2175=6, ~2174=5, ~1678=2, ~1679=2...(9) HB2 ARG 52 + QD2 LEU 282 OK 13 97 - 13 - 3.6/2127=4, 3.6/2132=4 HB2 ARG 52 + QD2 LEU 82 OK 12 97 - 13 - 3.6/2127=4, 3.6/2132=4 HB2 PRO 46 - QD2 LEU 82 lone 2 97 - 2 - HB2 PRO 46 - QD2 LEU 282 lone 2 97 - 2 - HG2 LYS 67 - QD2 LEU 282 lone 1 90 - 1 - HG2 LYS 67 - QD2 LEU 82 lone 1 90 - 1 - HD2 LYS 76 - QD2 LEU 282 lone 1 97 - 1 - HD2 LYS 76 - QD2 LEU 82 lone 1 97 - 1 - Peak 2531 from c13no.peaks (0.90, 0.90, 23.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 82 + QD2 LEU 82 OK 100 100 - 100 Peak 2533 from c13no.peaks (2.89, 1.49, 27.61 ppm; 4.62 A): 3 out of 10 assignments used, quality = 0.95: * HB3 ASN 65 + HG12 ILE 61 OK 74 98 - 75 - 3.5/1585=10, 3.5/1592=9, 1568/3.2=9, 3.0/1584=8...(25) HB3 ASN 65 + HG12 ILE 261 OK 73 98 - 75 - 3.5/1585=9, 3.5/1592=9, 1568/3.2=9, 3.0/1584=8...(25) HA LEU 66 + HG12 ILE 261 OK 31 68 - 45 - 3.0/773=6, 5.4/1584=5, ~329=4, 7.5/1585=4...(17) HA LEU 66 - HG12 ILE 61 OK 30 68 - 45 - 3.0/773=6, 5.4/1584=5, ~329=4, 7.5/1585=4...(17) HB2 ASN 38 - HG12 ILE 261 OK 21 100 - 21 - 1791/5.4=3, 1568/3.2=3, 1587/1.8=2, 2259/4.6=2...(8) HB2 ASN 38 - HG12 ILE 61 OK 20 100 - 20 - 1791/5.4=3, 1568/3.2=2, 1587/1.8=2, 2259/4.5=2...(8) HB3 TYR 101 - HG12 ILE 261 OK 11 99 - 11 - 2558/7.3=2, 1791/5.4=2, 1568/3.2=2, 1587/1.8=1 HB3 ASP 74 - HG12 ILE 261 OK 11 95 - 11 - ~2162=2, ~2634=2, 1568/3.2=2, 1587/1.8=1 HB3 TYR 101 - HG12 ILE 61 OK 11 99 - 11 - 2558/7.1=2, 1791/5.4=1, 1568/3.2=1, 1587/1.8=1 HB3 ASP 74 - HG12 ILE 61 OK 10 95 - 11 - ~2162=2, ~2634=2, 1568/3.2=1, 1587/1.8=1 Peak 2534 from c13no.peaks (2.57, 2.58, 41.22 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * HB3 TYR 59 + HB3 TYR 59 OK 95 95 - 100 HB3 ASP 44 + HB3 ASP 44 OK 60 60 - 100 Peak 2535 from c13no.peaks (4.39, 2.21, 31.83 ppm; 3.05 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA PRO 46 - HB3 PRO 46 Peak 2536 from c13no.peaks (2.21, 2.21, 31.83 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB3 PRO 46 - HB3 PRO 46 Peak 2537 from c13no.peaks (9.33, 2.21, 31.83 ppm; 5.02 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H GLY 47 - HB3 PRO 46 Peak 2538 from c13no.peaks (1.62, 2.21, 31.83 ppm; 2.88 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB2 PRO 46 - HB3 PRO 46 Peak 2539 from c13no.peaks (2.21, 1.62, 31.83 ppm; 3.02 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB3 PRO 46 - HB2 PRO 46 Peak 2540 from c13no.peaks (1.99, 1.62, 31.83 ppm; 3.24 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HG3 PRO 46 - HB2 PRO 46 Peak 2541 from c13no.peaks (3.20, 1.62, 31.83 ppm; 4.84 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HD3 PRO 46 - HB2 PRO 46 Peak 2542 from c13no.peaks (3.79, 1.62, 31.83 ppm; 4.44 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HD2 PRO 46 - HB2 PRO 46 Peak 2543 from c13no.peaks (4.39, 1.62, 31.83 ppm; 3.67 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA PRO 46 - HB2 PRO 46 Peak 2544 from c13no.peaks (2.56, 1.62, 31.83 ppm; 4.93 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB3 TYR 59 - HB2 PRO 46 Peak 2545 from c13no.peaks (2.92, 1.62, 31.83 ppm; 5.00 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB2 TYR 59 - HB2 PRO 46 Peak 2546 from c13no.peaks (2.92, 3.20, 50.69 ppm; 5.05 A): 0 out of 12 assignments used, low quality = 0.11: HD2 ARG 58 - HD3 PRO 246 OK 11 57 - 19 - 6.0/662=6, 8.8/1775=2, 8.8/2547=2, 1395/3.8=2...(8) HD2 ARG 58 - HD3 PRO 46 poor 10 57 - 18 - 6.0/662=5, 8.8/1775=2, 8.8/2547=2, 1395/3.8=2 HB3 ASP 74 - HD3 PRO 246 poor 8 83 - 10 - 4.4/2059=3, ~2057=2, 542/3.6=2, 1060/6.9=1 HB3 ASP 74 - HD3 PRO 46 lone 8 83 - 9 - 4.4/2059=3, ~2057=2, 542/3.6=1 HB2 CYS 53 - HD3 PRO 246 lone 6 98 - 6 - HB3 ASP 62 - HD3 PRO 246 lone 6 94 - 6 - 8.1/774=2 HB2 CYS 53 - HD3 PRO 46 lone 5 98 - 6 - HB3 ASP 62 - HD3 PRO 46 lone 5 94 - 6 - 8.1/774=2 HB2 ASN 38 - HD3 PRO 46 lone 5 60 - 8 - 5.8/2302=2, 8.3/1540=2 HB2 ASN 38 - HD3 PRO 246 lone 4 60 - 7 - 8.3/1540=2, 5.8/2302=2 HB3 TYR 101 - HD3 PRO 246 lone 3 68 - 4 - 3.0/2065=1 HB3 TYR 101 - HD3 PRO 46 lone 3 68 - 4 - 3.0/2065=1 Reference assignment not found: HB2 TYR 59 - HD3 PRO 46 Peak 2547 from c13no.peaks (2.57, 3.20, 50.69 ppm; 5.03 A): 4 out of 12 assignments used, quality = 0.97: HB3 TYR 59 + HD3 PRO 246 OK 63 100 - 63 - 1.8/1775=11, ~1771=10, 1770/3.0=9, 1776=8...(19) * HB3 TYR 59 + HD3 PRO 46 OK 60 100 - 60 - 1.8/1775=10, ~1771=10, 1770/3.0=9, 1776=8...(17) HB3 ASP 44 + HD3 PRO 46 OK 59 96 - 62 - 7.9=26, 784/4.8=11, 6.5/2065=10, 6.8/2061=9...(12) HB3 ASP 44 + HD3 PRO 246 OK 52 96 - 55 - 7.1/2062=8, 6.8/2061=8, 6.5/2065=8, 4.6/2059=7...(16) HB2 PHE 60 - HD3 PRO 246 OK 15 100 - 15 - 6.9/1775=4, 6.9/1776=3, 7.4/774=2 HB2 PHE 60 - HD3 PRO 46 OK 15 100 - 15 - 6.9/1775=4, 6.9/1776=3, 7.4/774=2 HB2 HIS 69 - HD3 PRO 246 lone 10 99 - 10 - 6.6/1888=2, 6.9/2063=2, 5.3/51=2, 2554/7.2=1 HB2 HIS 69 - HD3 PRO 46 lone 9 99 - 10 - 6.6/1888=2, 6.9/2063=2, 5.3/51=2, 2554/7.2=1 HG3 GLN 81 - HD3 PRO 246 lone 4 100 - 4 - HG3 GLN 81 - HD3 PRO 46 lone 4 100 - 4 - HG2 GLU 91 - HD3 PRO 246 lone 2 97 - 2 - HG2 GLU 91 - HD3 PRO 46 lone 2 97 - 2 - Peak 2548 from c13no.peaks (2.21, 3.20, 50.69 ppm; 4.78 A): 2 out of 6 assignments used, quality = 0.90: * HB3 PRO 46 + HD3 PRO 46 OK 76 76 - 100 - 3.0=100 HB3 PRO 46 + HD3 PRO 246 OK 58 76 - 76 - 3.0/2060=15, ~2060=11, 1.8/2549=11, ~1327=10...(21) HB3 PRO 86 - HD3 PRO 246 lone 8 99 - 8 - 37/3.6=4, ~654=2 HB3 PRO 86 - HD3 PRO 46 lone 8 99 - 8 - 37/3.6=3, ~654=2 HB3 GLN 81 - HD3 PRO 246 lone 3 68 - 4 - HB3 GLN 81 - HD3 PRO 46 lone 2 68 - 4 - Peak 2549 from c13no.peaks (1.62, 3.20, 50.69 ppm; 5.21 A): 2 out of 12 assignments used, quality = 1.00: * HB2 PRO 46 + HD3 PRO 46 OK 100 100 - 100 - 3.0=100 HB2 PRO 46 + HD3 PRO 246 OK 84 100 - 84 - 1.8/2548=17, 3.0/2060=16, ~2060=12, ~1327=11...(20) HG2 LYS 67 - HD3 PRO 46 OK 13 97 - 13 - 6.5/1888=3, 7.4/2063=2, 956/1.8=1, 39/3.6=1 HG2 LYS 67 - HD3 PRO 246 OK 13 97 - 13 - 6.5/1888=3, 7.4/2063=2, 956/1.8=1, 39/3.6=1 HB3 LEU 79 - HD3 PRO 246 OK 13 83 - 15 - 6.6/2522=2, 7.0/1333=2, 6.4/776=2, 7.0/2196=1...(8) HB3 LEU 79 - HD3 PRO 46 OK 13 83 - 15 - 6.6/2522=2, 7.0/1333=2, 6.4/776=2, 7.0/2196=1...(8) HB2 ARG 52 - HD3 PRO 246 lone 7 90 - 8 - 7.2/2546=1 HD2 LYS 76 - HD3 PRO 246 lone 7 100 - 7 - 8.7/2059=1, 39/3.6=1, 956/1.8=1 HB2 ARG 52 - HD3 PRO 46 lone 7 90 - 8 - 7.2/2546=1 HD2 LYS 76 - HD3 PRO 46 lone 7 100 - 7 - 8.7/2059=1, 39/3.6=1, 956/1.8=1 HB2 LEU 82 - HD3 PRO 246 lone 4 63 - 7 - HB2 LEU 82 - HD3 PRO 46 lone 4 63 - 7 - Peak 2550 from c13no.peaks (1.99, 2.21, 31.83 ppm; 2.65 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HG3 PRO 46 - HB3 PRO 46 Peak 2552 from c13no.peaks (4.32, 4.14, 68.64 ppm; 3.63 A): 0 out of 16 assignments used, low quality = 0.30: HA ALA 39 - HB THR 264 OK 16 89 - 18 - 5.3/2035=6, 418/4.6=4, 248/4.0=3, 2.1/1253=2...(6) HA ALA 39 - HB THR 64 OK 16 89 - 18 - 5.3/2035=6, 418/4.7=3, 248/4.0=3, 2.1/1253=2 HA ALA 96 - HB THR 264 poor 9 92 - 10 - 418/4.6=2, 3.0/129=2, 248/4.0=2, 723/6.8=2 HA ALA 96 - HB THR 64 lone 9 92 - 10 - 418/4.7=2, 248/4.0=2, 3.0/129=2, 723/7.7=1 HA LEU 82 - HB THR 64 lone 6 61 - 9 - 248/4.0=1 HA LEU 82 - HB THR 264 lone 6 61 - 9 - 248/4.0=1 HA GLU 40 - HB THR 264 lone 5 70 - 7 - 418/4.6=2, 248/4.0=1 HA GLU 40 - HB THR 64 lone 5 70 - 7 - 418/4.7=2, 248/4.0=1 HA ALA 96 - HB THR 68 lone 4 69 - 6 - 853/3.9=3, 576/7.4=1 HA ALA 96 - HB THR 268 lone 4 69 - 6 - 853/4.0=3 HA ALA 39 - HB THR 68 lone 4 66 - 5 - 853/3.9=2 HA ALA 39 - HB THR 268 lone 3 66 - 5 - 853/4.0=2 HA LEU 82 - HB THR 68 lone 1 42 - 3 - HA LEU 82 - HB THR 268 lone 1 42 - 3 - HA GLU 40 - HB THR 68 lone 1 49 - 2 - HA GLU 40 - HB THR 268 lone 1 49 - 2 - Reference assignment not found: HA ASN 65 - HB THR 68 Peak 2553 from c13no.peaks (6.96, 4.09, 47.07 ppm; 4.59 A): 2 out of 4 assignments used, quality = 0.53: HD2 HIS 51 + HA2 GLY 247 OK 31 92 - 34 - 284/1.8=21, 190=14, 284/2412=2 * HD2 HIS 51 + HA2 GLY 47 OK 31 92 - 34 - 284/1.8=21, 190=14, 284/2412=2 HD22 ASN 38 - HA2 GLY 47 lone 1 98 - 1 - HD22 ASN 38 - HA2 GLY 247 lone 1 98 - 1 - Peak 2554 from c13no.peaks (2.56, 4.20, 47.05 ppm; 4.91 A): 0 out of 12 assignments used, low quality = 0.40: HB3 TYR 59 - HA3 GLY 247 OK 19 94 - 20 - 1770/5.2=5, ~95=3, 2547/7.2=3, 1780/7.6=2...(8) HB3 TYR 59 - HA3 GLY 47 OK 18 94 - 19 - 1770/5.2=5, ~95=3, 2547/7.2=3, 1768/5.2=2...(8) HB3 ASP 44 - HA3 GLY 47 OK 11 99 - 11 - 784/8.8=3, 2547/7.2=3, 1770/5.2=2, 1780/8.2=1 HB3 ASP 44 - HA3 GLY 247 lone 9 99 - 9 - 2547/7.2=2, 784/9.0=2, 1770/5.2=2, 1780/7.6=2 HB2 HIS 69 - HA3 GLY 247 lone 7 99 - 7 - 6.9/52=4 HB2 HIS 69 - HA3 GLY 47 lone 7 99 - 7 - 6.9/52=4 HB2 PHE 60 - HA3 GLY 247 lone 6 98 - 7 - 6.2/2413=4 HB2 PHE 60 - HA3 GLY 47 lone 6 98 - 6 - 6.2/2413=4 HG2 GLU 91 - HA3 GLY 247 lone 2 99 - 2 - HG2 GLU 91 - HA3 GLY 47 lone 2 99 - 2 - HG3 GLN 81 - HA3 GLY 247 lone 2 97 - 2 - HG3 GLN 81 - HA3 GLY 47 lone 2 97 - 2 - Peak 2555 from c13no.peaks (3.95, 4.09, 47.07 ppm; 3.95 A): 4 out of 4 assignments used, quality = 0.72: HA2 GLY 49 + HA2 GLY 47 OK 34 84 - 40 - 2413/1.8=12, 8.1=12, 694/3.6=9, 707/3.0=6...(8) HA2 GLY 49 + HA2 GLY 247 OK 31 84 - 37 - 2413/1.8=12, 694/3.6=9, 707/3.0=7, 6.1/693=3...(10) HA ILE 61 + HA2 GLY 247 OK 22 82 - 26 - 2413/1.8=8, 707/3.0=4, 694/3.6=3, 3.2/2636=2...(7) * HA ILE 61 + HA2 GLY 47 OK 20 82 - 25 - 2413/1.8=7, 707/3.0=4, 694/3.6=3, 3.2/2636=2...(7) Peak 2556 from c13no.peaks (8.14, 3.07, 38.95 ppm; 3.38 A): 2 out of 16 assignments used, quality = 0.58: * H TYR 87 + HB3 TYR 87 OK 46 62 - 75 - 4.0=62, 256/2.5=15, 4.6/956=7, ~76=6...(7) H TYR 87 + HB3 TYR 287 OK 22 62 - 36 - 250=12, 256/2.5=7, 3.0/1136=5, 4.5/1805=4...(9) H ASP 42 - HB3 TYR 287 lone 2 47 - 4 - 500=1 H ASP 42 - HB3 TYR 87 lone 2 47 - 4 - H SER 100 - HB3 TYR 287 lone 2 62 - 3 - H SER 100 - HB3 TYR 87 lone 2 62 - 3 - H THR 68 - HB3 TYR 287 lone 1 57 - 2 - 7.8/1806=1 H THR 68 - HB3 TYR 87 lone 1 57 - 2 - 7.8/1806=1 H ALA 95 - HB3 TYR 287 lone 1 63 - 1 - H ALA 95 - HB3 TYR 87 lone 1 63 - 1 - H MET 98 - HB3 TYR 287 lone 1 55 - 1 - H MET 98 - HB3 TYR 87 lone 1 55 - 1 - H GLY 48 - HB3 TYR 287 lone 0 47 - 1 - H GLY 97 - HB3 TYR 287 lone 0 34 - 1 - H GLY 48 - HB3 TYR 87 lone 0 47 - 1 - H GLY 97 - HB3 TYR 87 lone 0 34 - 1 - Peak 2558 from c13no.peaks (7.08, 2.89, 39.20 ppm; 3.47 A): 6 out of 6 assignments used, quality = 0.66: * QD PHE 60 + HB3 ASN 65 OK 24 56 - 43 - 2559/1.8=10, 116/3.9=9, 107=8, ~1699=4...(15) QD PHE 60 + HB3 ASN 265 OK 23 56 - 42 - 2559/1.8=10, 116/4.0=9, 107=8, ~1699=4...(15) QD PHE 60 + HB2 ASN 238 OK 13 79 - 16 - 107=4, 2559/1.8=3, ~153=1, 104/3.0=1...(6) QD PHE 60 + HB2 ASN 38 OK 12 79 - 16 - 107=4, 2559/1.8=2, ~153=1, 104/3.0=1...(6) QD PHE 60 + HB3 TYR 101 OK 12 78 - 16 - 107=4, 85/3.8=3, 6/4.4=3, 106/1.8=2 QD PHE 60 + HB3 TYR 301 OK 12 78 - 16 - 107=4, 85/4.0=3, 6/4.6=2, 106/1.8=2 Peak 2559 from c13no.peaks (7.08, 2.75, 39.40 ppm; 4.27 A): 4 out of 4 assignments used, quality = 0.76: * QD PHE 60 + HB2 ASN 65 OK 46 85 - 54 - 116/3.9=14, 2558/1.8=12, 108=9, 113/6.6=6...(13) QD PHE 60 + HB2 ASN 265 OK 44 85 - 52 - 116/4.0=13, 2558/1.8=11, 108=8, 113/7.2=5...(13) QD PHE 60 + HB3 ASN 238 OK 11 62 - 18 - 2558/1.8=6, 2.2/153=3, 4.7/464=2, 104/3.0=2 QD PHE 60 + HB3 ASN 38 OK 11 62 - 18 - 2558/1.8=6, 2.2/153=3, 4.7/464=2, 104/3.0=2 Peak 2561 from c13no.peaks (6.79, 3.06, 39.28 ppm; 4.50 A): 0 out of 2 assignments used, low quality = 0.42: QE TYR 87 - HB2 TYR 301 OK 24 92 - 26 - 2562/1.8=17, 235=5, 2.2/78=3 QE TYR 87 - HB2 TYR 101 OK 23 92 - 25 - 2562/1.8=16, 235=5, 2.2/78=3 Peak 2562 from c13no.peaks (6.79, 2.89, 39.28 ppm; 4.65 A): 0 out of 6 assignments used, low quality = 0.40: QE TYR 87 - HB3 TYR 301 OK 23 92 - 25 - 2561/1.8=21, ~78=3, 233/7.3=1 QE TYR 87 - HB3 TYR 101 OK 22 92 - 24 - 2561/1.8=20, ~78=3 QE TYR 87 - HB2 ASN 238 lone 2 92 - 3 - QE TYR 87 - HB2 ASN 38 lone 2 92 - 3 - QE TYR 87 - HB3 ASN 265 lone 1 67 - 1 - QE TYR 87 - HB3 ASN 65 lone 1 67 - 1 - Peak 2563 from c13no.peaks (4.23, 2.40, 34.00 ppm; 3.62 A): 2 out of 54 assignments used, quality = 0.99: * HA GLN 89 + HG3 GLN 89 OK 88 99 - 89 - 4.0=74, 3.0/2565=14, 263/1.8=11, 2340/5.2=9...(11) HA GLN 89 + HG2 GLN 89 OK 88 99 - 89 - 4.0=74, 3.0/2565=14, 263/1.8=11, 2340/5.2=9...(11) HA GLN 89 - HG2 GLN 289 OK 27 99 - 27 - 263=4, 2432/3.0=3, 263/1.8=3, 2.9/1844=3...(12) HA GLN 89 - HG3 GLN 289 OK 27 99 - 27 - 263=4, 2432/3.0=3, 263/1.8=3, 2.9/1844=3...(12) HA ARG 94 - HG2 GLN 281 poor 10 97 - 10 - 6.2/298=3, 264/3.0=3, 2422/4.9=1, 263=1 HA ARG 94 - HG2 GLN 81 lone 10 97 - 10 - 6.2/298=3, 264/3.0=3, 2422/5.0=1, 263=1 HA GLN 89 - HG2 GLN 281 lone 9 100 - 9 - 264/3.0=3, 2422/4.9=2, 263=1 HA ALA 92 - HG2 GLN 281 poor 9 68 - 13 - 3.6/298=7, ~53=5 HA ALA 92 - HG2 GLN 81 poor 9 68 - 13 - 3.6/298=7, ~53=5 HA GLN 89 - HG2 GLN 81 lone 8 100 - 8 - 264/3.0=3, 2422/5.0=1, 263=1 HA ALA 92 - HG3 GLN 89 lone 6 67 - 9 - 203/5.2=4, 3.6/298=2, 2432/3.0=2 HA ALA 92 - HG2 GLN 89 lone 6 67 - 9 - 203/5.2=4, 3.6/298=2, 2432/3.0=2 HA ARG 94 - HG2 GLN 89 lone 6 97 - 6 - 203/5.2=1 HA ARG 94 - HG3 GLN 89 lone 6 97 - 6 - 203/5.2=1 HA ARG 94 - HG3 GLN 289 lone 5 97 - 5 - 203/5.0=1 HA ARG 94 - HG2 GLN 289 lone 5 97 - 5 - 203/5.0=1 HA HIS 69 - HG2 GLN 81 lone 4 85 - 5 - HA HIS 69 - HG2 GLN 281 lone 4 85 - 5 - HA ALA 92 - HG2 GLN 289 lone 4 67 - 5 - 203/5.0=2, 3.6/298=1 HA ALA 92 - HG3 GLN 289 lone 4 67 - 5 - 203/5.0=2, 3.6/298=1 HA CYS 56 - HG2 GLN 281 lone 2 65 - 2 - 3.6/2213=2 HB3 SER 72 - HG2 GLN 289 lone 2 99 - 1 - HB3 SER 72 - HG3 GLN 289 lone 2 99 - 1 - HA CYS 56 - HG2 GLN 81 lone 2 65 - 2 - 3.6/2213=2 HB3 SER 72 - HG2 GLN 89 lone 1 99 - 1 - HB3 SER 72 - HG3 GLN 89 lone 1 99 - 1 - HB2 SER 72 - HG2 GLN 289 lone 1 100 - 1 - HB2 SER 72 - HG3 GLN 289 lone 1 100 - 1 - HA VAL 84 - HG3 GLN 89 lone 1 95 - 1 - HA VAL 84 - HG2 GLN 89 lone 1 95 - 1 - HA VAL 84 - HG2 GLN 289 lone 1 95 - 1 - HA VAL 84 - HG3 GLN 289 lone 1 95 - 1 - HB2 SER 72 - HG3 GLN 89 lone 1 100 - 1 - HB2 SER 72 - HG2 GLN 89 lone 1 100 - 1 - HA ALA 95 - HG3 GLN 89 lone 1 100 - 1 - HA ALA 95 - HG2 GLN 89 lone 1 100 - 1 - HA ALA 95 - HG3 GLN 289 lone 1 100 - 1 - HA ALA 95 - HG2 GLN 289 lone 1 100 - 1 - HA ALA 95 - HG2 GLN 81 lone 1 100 - 1 - HA ALA 95 - HG2 GLN 281 lone 1 100 - 1 - HA HIS 69 - HG2 GLN 289 lone 1 84 - 1 - HA HIS 69 - HG3 GLN 289 lone 1 84 - 1 - HA HIS 69 - HG2 GLN 89 lone 1 84 - 1 - HA HIS 69 - HG3 GLN 89 lone 1 84 - 1 - HA VAL 84 - HG2 GLN 81 lone 1 95 - 1 - HA VAL 84 - HG2 GLN 281 lone 1 95 - 1 - HA CYS 56 - HG3 GLN 289 lone 1 65 - 1 - HA CYS 56 - HG2 GLN 289 lone 1 65 - 1 - HA CYS 56 - HG3 GLN 89 lone 1 65 - 1 - HA CYS 56 - HG2 GLN 89 lone 1 65 - 1 - HB2 SER 72 - HG2 GLN 281 lone 0 100 - 0 - HB2 SER 72 - HG2 GLN 81 lone 0 100 - 0 - HB3 SER 72 - HG2 GLN 281 lone 0 99 - 0 - HB3 SER 72 - HG2 GLN 81 lone 0 99 - 0 - Peak 2564 from c13no.peaks (2.41, 2.40, 34.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLN 81 + HG2 GLN 81 OK 99 99 - 100 * HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 Peak 2565 from c13no.peaks (2.41, 2.11, 29.31 ppm; 2.90 A): 2 out of 8 assignments used, quality = 0.94: * HG3 GLN 89 + HB3 GLN 89 OK 75 81 - 92 - 3.0=90, 5.2/1859=6, 5.0/1858=6, 263/3.0=5...(6) HG2 GLN 89 + HB3 GLN 89 OK 75 81 - 92 - 3.0=90, 5.2/1859=6, 5.0/1858=6, 263/3.0=5...(6) HG3 GLN 89 - HB3 GLN 289 poor 8 81 - 10 - 4.0/2432=2, 263/3.0=1, 1844/4.0=1, 5.0/1858=1 HG2 GLN 89 - HB3 GLN 289 poor 8 81 - 10 - 4.0/2432=2, 263/3.0=1, 1844/4.0=1, 5.0/1858=1 HB3 ASP 42 - HB3 GLN 289 lone 3 65 - 5 - 4.8/2430=4 HG2 GLN 81 - HB3 GLN 289 lone 3 82 - 4 - HB3 ASP 42 - HB3 GLN 89 lone 3 65 - 5 - 4.8/2430=4 HG2 GLN 81 - HB3 GLN 89 lone 3 82 - 3 - Peak 2566 from c13no.peaks (7.68, 2.40, 34.00 ppm; 3.89 A): 2 out of 6 assignments used, quality = 1.00: * HE21 GLN 89 + HG3 GLN 89 OK 95 95 - 100 - 3.5=100 HE21 GLN 89 + HG2 GLN 89 OK 95 95 - 100 - 3.5=100 HE21 GLN 89 - HG2 GLN 289 OK 17 95 - 18 - 1553=3, 1552/3.5=2, 1553/1.8=2, 1.7/1555=2...(10) HE21 GLN 89 - HG3 GLN 289 OK 17 95 - 18 - 1553=3, 1552/3.5=2, 1553/1.8=2, 1.7/1555=2...(10) HE21 GLN 89 - HG2 GLN 281 lone 5 95 - 5 - 1553=1 HE21 GLN 89 - HG2 GLN 81 lone 4 95 - 4 - Peak 2567 from c13no.peaks (8.22, 2.40, 34.00 ppm; 4.71 A): 10 out of 24 assignments used, quality = 0.88: H GLU 93 + HG2 GLN 81 OK 42 100 - 42 - 299/3.0=20, 298=16, 294/3.9=3, 3.0/2214=2...(8) H GLU 93 + HG2 GLN 281 OK 42 100 - 42 - 299/3.0=20, 298=16, 294/3.8=3, 3.0/2214=2...(8) H GLU 93 + HG2 GLN 89 OK 15 100 - 15 - 298/1.8=4, 298=4, 207/5.2=3 * H GLU 93 + HG3 GLN 89 OK 15 100 - 15 - 298/1.8=4, 298=4, 207/5.2=3 H TYR 101 + HG3 GLN 289 OK 12 99 - 12 - 918/3.0=9 H TYR 101 + HG2 GLN 289 OK 12 99 - 12 - 918/3.0=9 H TYR 101 + HG3 GLN 89 OK 12 99 - 12 - 918/3.0=9 H TYR 101 + HG2 GLN 89 OK 12 99 - 12 - 918/3.0=9 H GLU 93 + HG2 GLN 289 OK 10 100 - 10 - 298/1.8=3, 298=3, 207/5.0=2 H GLU 93 + HG3 GLN 289 OK 10 100 - 10 - 298/1.8=3, 298=3, 207/5.0=2 H GLU 40 - HG2 GLN 281 lone 6 83 - 7 - 275/3.0=4, 276/4.9=1 H GLU 40 - HG2 GLN 81 lone 6 83 - 7 - 275/3.0=4, 276/5.3=1 H GLU 85 - HG2 GLN 89 lone 4 100 - 4 - 207/5.2=2, 899/4.0=1 H GLU 85 - HG3 GLN 89 lone 4 100 - 4 - 207/5.2=2, 899/4.0=1 H GLU 85 - HG2 GLN 289 lone 4 100 - 4 - 207/5.0=2, 899/4.0=1 H GLU 85 - HG3 GLN 289 lone 4 100 - 4 - 207/5.0=2, 899/4.0=1 H GLU 85 - HG2 GLN 81 lone 2 100 - 2 - H GLU 85 - HG2 GLN 281 lone 2 100 - 2 - H TYR 101 - HG2 GLN 281 lone 1 99 - 1 - H TYR 101 - HG2 GLN 81 lone 1 99 - 1 - H GLU 40 - HG3 GLN 289 lone 1 82 - 2 - H GLU 40 - HG2 GLN 289 lone 1 82 - 2 - H GLU 40 - HG2 GLN 89 lone 1 82 - 2 - H GLU 40 - HG3 GLN 89 lone 1 82 - 2 - Peak 2568 from c13no.peaks (1.91, 4.40, 57.68 ppm; 3.50 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HB3 LYS 77 - HA ASP 74 Peak 2569 from c13no.peaks (1.73, 4.40, 57.68 ppm; 4.21 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HD3 LYS 77 - HA ASP 74 Peak 2570 from c13no.peaks (2.01, 4.11, 59.98 ppm; 4.07 A): 4 out of 22 assignments used, quality = 0.47: HG3 ARG 78 + HA HIS 275 OK 18 86 - 21 - 5.1/2416=3, ~530=3, 3.0/2572=2, 2044/3.0=2...(7) HG3 ARG 78 + HA HIS 75 OK 18 86 - 21 - 5.1/2416=3, ~530=3, 3.0/2572=2, 2044/2.9=2...(7) HG3 PRO 46 + HA HIS 275 OK 11 93 - 12 - ~527=4, ~2058=2, ~2059=2, 5.0/703=1 HG3 PRO 46 + HA HIS 75 OK 11 93 - 12 - ~527=4, ~2058=2, ~2059=2, 5.0/703=1 HB ILE 61 - HA HIS 275 poor 9 84 - 10 - ~531=3, 2.1/2633=2, 3.2/2160=1 HB ILE 61 - HA HIS 75 lone 8 84 - 10 - ~531=3, 2.1/2633=2, 3.2/2160=1 HG3 PRO 43 - HA HIS 275 lone 7 95 - 7 - 762/5.4=6 HG3 PRO 43 - HA HIS 75 lone 7 95 - 7 - 762/5.4=6 HB2 GLU 85 - HA HIS 275 lone 7 94 - 7 - 2336/3.0=2 HB2 GLU 85 - HA HIS 75 lone 7 94 - 7 - 2336/2.9=2 HB3 PRO 43 - HA HIS 75 lone 3 90 - 3 - ~2616=2 HB3 PRO 43 - HA HIS 275 lone 2 90 - 3 - ~2616=2 HB3 GLU 40 - HA HIS 275 lone 1 88 - 2 - HB3 GLU 40 - HA HIS 75 lone 1 88 - 2 - HG2 PRO 37 - HA HIS 75 lone 1 91 - 1 - HG2 PRO 37 - HA HIS 275 lone 1 91 - 1 - HB3 GLU 90 - HA HIS 275 lone 1 96 - 1 - HB3 GLU 90 - HA HIS 75 lone 1 96 - 1 - HB3 PRO 37 - HA HIS 75 lone 1 62 - 1 - HB3 PRO 37 - HA HIS 275 lone 1 62 - 1 - HB3 GLU 91 - HA HIS 75 lone 1 82 - 1 - HB3 GLU 91 - HA HIS 275 lone 1 82 - 1 - Reference assignment not found: HB3 ARG 78 - HA HIS 75 Peak 2571 from c13no.peaks (1.86, 4.11, 59.98 ppm; 3.43 A): 2 out of 12 assignments used, quality = 0.71: HB3 HIS 75 + HA HIS 75 OK 59 59 - 100 - 3.0=100 HB3 HIS 75 + HA HIS 275 OK 28 59 - 47 - 1.8/184=6, 4.7/2025=6, 4.0/520=5, 2388/3.6=5...(19) HB3 LEU 66 - HA HIS 275 lone 8 99 - 8 - 4.2/574=2, 2027/3.0=2 HB3 LEU 66 - HA HIS 75 lone 8 99 - 8 - 4.2/574=2, 2027/3.0=2 HB3 ARG 71 - HA HIS 275 lone 7 100 - 7 - 2027/3.0=2, 214/4.7=1 HB3 ARG 71 - HA HIS 75 lone 7 100 - 7 - 2027/3.0=2, 214/4.7=1 HG3 ARG 71 - HA HIS 275 lone 6 91 - 7 - 2027/3.0=1 HG3 ARG 71 - HA HIS 75 lone 6 91 - 7 - 2027/3.0=1 HB3 LEU 54 - HA HIS 275 lone 3 100 - 2 - HB3 LEU 54 - HA HIS 75 lone 2 100 - 2 - HB3 ARG 94 - HA HIS 275 lone 2 99 - 2 - HB3 ARG 94 - HA HIS 75 lone 2 99 - 2 - Reference assignment not found: HB2 ARG 78 - HA HIS 75 Peak 2572 from c13no.peaks (1.88, 4.11, 59.98 ppm; 3.43 A): 2 out of 26 assignments used, quality = 0.99: * HB3 HIS 75 + HA HIS 75 OK 99 99 - 100 - 3.0=100 HB3 HIS 75 + HA HIS 275 OK 48 99 - 49 - 1.8/184=6, 2388/3.6=6, 4.7/2025=6, 4.0/520=5...(20) HB3 LYS 76 - HA HIS 75 OK 30 86 - 35 - 6.4=15, 607/3.6=5, 519/2.9=3, 2603/3.0=3...(10) HB3 LYS 76 - HA HIS 275 OK 26 86 - 31 - 3.7/2025=7, 607/3.6=4, 640/5.4=3, 519/3.0=3...(12) HB2 ARG 78 - HA HIS 275 OK 19 98 - 19 - 3.0/2570=3, 3.9/2416=3, 519/3.0=2, ~530=1...(6) HB2 ARG 78 - HA HIS 75 OK 18 98 - 19 - 3.0/2570=3, 3.9/2416=3, 519/2.9=1, ~530=1 HB3 LYS 77 - HA HIS 75 OK 14 67 - 20 - 8.6=6, 4.2/2416=2, ~2262=2, 607/3.6=2...(6) HB3 LYS 77 - HA HIS 275 OK 12 67 - 17 - 4.2/2416=3, 7.0/2025=2, ~2262=2, ~203=2...(8) HB3 LYS 67 - HA HIS 275 lone 9 94 - 10 - 3.9/574=2 HB3 LYS 67 - HA HIS 75 lone 9 94 - 10 - 3.9/574=2 HB3 LYS 73 - HA HIS 75 poor 8 59 - 14 - 8.6=6, 2308/6.3=2, ~528=1 HB3 LEU 66 - HA HIS 275 lone 6 90 - 7 - 4.2/574=2 HB3 LEU 66 - HA HIS 75 lone 6 90 - 7 - 4.2/574=2 HB3 ARG 71 - HA HIS 275 lone 6 86 - 7 - 2614/3.0=1, 2391/4.7=1 HB3 ARG 71 - HA HIS 75 lone 6 86 - 7 - 2614/3.0=1, 214/4.7=1 HB3 LYS 73 - HA HIS 275 lone 4 59 - 7 - 7.7/520=1 HB3 GLU 85 - HA HIS 275 lone 3 80 - 4 - 1.8/2570=2 HB3 GLU 85 - HA HIS 75 lone 3 80 - 4 - 1.8/2570=2 HB3 ARG 94 - HA HIS 275 lone 2 91 - 2 - HB3 ARG 94 - HA HIS 75 lone 2 91 - 2 - HB3 LEU 54 - HA HIS 275 lone 2 73 - 2 - HB3 LEU 54 - HA HIS 75 lone 2 73 - 2 - HB2 GLU 40 - HA HIS 275 lone 1 91 - 2 - HB2 GLU 40 - HA HIS 75 lone 1 91 - 2 - HB VAL 102 - HA HIS 275 lone 1 98 - 1 - HB VAL 102 - HA HIS 75 lone 1 98 - 1 - Peak 2573 from c13no.peaks (1.89, 1.88, 32.38 ppm; diagonal): 2 out of 3 assignments used, quality = 0.95: * HB3 LYS 76 + HB3 LYS 76 OK 81 81 - 100 HB3 LYS 67 + HB3 LYS 67 OK 72 72 - 100 HB3 LYS 73 - HB3 LYS 73 OK 33 33 - 100 Peak 2574 from c13no.peaks (2.97, 1.63, 29.69 ppm; 3.57 A): 1 out of 22 assignments used, quality = 0.98: HE3 LYS 76 + HD2 LYS 76 OK 98 98 - 100 - 3.0=100 HB2 HIS 75 - HD2 LYS 76 OK 29 98 - 29 - 8.4=8, 4.7/2680=6, 2457/3.0=4, 6.5/2683=4...(9) HB2 HIS 75 - HD2 LYS 276 OK 28 98 - 29 - 4.7/2680=6, 2028/5.7=5, 2457/2.9=4, 6.5/2683=3...(10) HE3 LYS 76 - HD2 LYS 276 OK 21 98 - 22 - 6.4/2683=3, 2457/2.9=3, 7.3/2680=2, 3.9/829=2...(8) HE3 LYS 67 - HD2 LYS 276 lone 4 97 - 4 - HE3 LYS 67 - HD2 LYS 76 lone 3 97 - 3 - HD2 ARG 94 - HD2 LYS 276 lone 3 98 - 3 - HD2 ARG 94 - HD2 LYS 76 lone 3 98 - 3 - HD2 ARG 52 - HD2 LYS 276 lone 3 98 - 3 - HE3 LYS 80 - HD2 LYS 276 lone 3 90 - 3 - HD2 ARG 52 - HD2 LYS 76 lone 2 98 - 2 - HE3 LYS 80 - HD2 LYS 76 lone 2 90 - 2 - HG SER 63 - HD2 LYS 276 lone 2 98 - 2 - HB3 HIS 69 - HD2 LYS 276 lone 2 86 - 2 - HB3 HIS 69 - HD2 LYS 76 lone 2 86 - 2 - HG SER 63 - HD2 LYS 76 lone 1 98 - 1 - HD3 ARG 52 - HD2 LYS 276 lone 1 54 - 2 - HB2 TYR 59 - HD2 LYS 276 lone 1 86 - 1 - HB2 TYR 59 - HD2 LYS 76 lone 1 86 - 1 - HD3 ARG 52 - HD2 LYS 76 lone 1 54 - 1 - HD2 ARG 58 - HD2 LYS 276 lone 1 70 - 1 - HD2 ARG 58 - HD2 LYS 76 lone 1 70 - 1 - Reference assignment not found: HE3 LYS 76 - HD3 LYS 76 Peak 2575 from c13no.peaks (3.70, 1.91, 32.51 ppm; 3.27 A): 2 out of 16 assignments used, quality = 0.78: HA LYS 76 + HB3 LYS 76 OK 65 65 - 100 - 3.0=100 HA LYS 76 + HB3 LYS 276 OK 37 65 - 57 - 170/2.9=9, 823/2.9=8, 1961/4.0=7, 2683/3.5=7...(19) HA LYS 76 - HB3 LYS 273 poor 10 75 - 13 - ~2184=4, ~1537=2 HD3 PRO 43 - HB3 LYS 276 poor 9 53 - 16 - ~391=8, ~762=6, 610/4.0=2 HD3 PRO 43 - HB3 LYS 76 poor 9 53 - 16 - ~391=8, ~762=6, 610/3.7=2 HA LYS 76 - HB3 LYS 73 poor 9 75 - 11 - ~2184=3, ~1537=1 HA LYS 76 - HB2 LYS 280 poor 8 53 - 15 - 1656/6.6=3, 2578/6.6=3, 2188/7.0=2, 589/7.4=2 HA LYS 76 - HB3 LYS 280 poor 8 53 - 15 - 1656/6.6=3, 2578/6.6=3, 2188/7.0=2, 589/7.4=2 HA LYS 76 - HB3 LYS 80 poor 7 53 - 13 - 589/6.7=2, 1656/7.3=2, 2578/7.3=2, 2188/7.3=2 HA LYS 76 - HB2 LYS 80 poor 7 53 - 13 - 589/6.7=2, 1656/7.3=2, 2578/7.3=2, 2188/7.3=2 HD3 PRO 43 - HB3 LYS 73 lone 1 62 - 2 - HD3 PRO 43 - HB3 LYS 80 lone 1 42 - 3 - HD3 PRO 43 - HB2 LYS 80 lone 1 42 - 3 - HD3 PRO 43 - HB2 LYS 280 lone 1 42 - 2 - HD3 PRO 43 - HB3 LYS 280 lone 1 42 - 2 - HD3 PRO 43 - HB3 LYS 273 lone 1 62 - 1 - Peak 2577 from c13no.peaks (4.03, 1.89, 32.38 ppm; 3.24 A): 6 out of 30 assignments used, quality = 0.93: HA LYS 73 + HB3 LYS 73 OK 58 58 - 100 - 3.0=100 HA LYS 77 + HB3 LYS 76 OK 40 93 - 43 - 6.0=16, 2312/3.7=7, 2682/3.8=5, 3.0/824=4...(13) HA LYS 77 + HB3 LYS 276 OK 38 93 - 41 - 2312/4.0=7, 2682/3.5=5, 2266=4, 4.9/640=4...(15) HA LYS 73 + HB3 LYS 273 OK 27 58 - 47 - 2310/1.8=9, 2282/2.9=6, 1440=5, 2283/4.1=4...(17) HA LYS 73 + HB3 LYS 276 OK 23 93 - 24 - 2184/4.0=8, 1440=3, 2282/2.9=2, 2682/3.5=2...(7) * HA LYS 73 + HB3 LYS 76 OK 20 93 - 21 - 2184/3.7=7, 1440=2, 2282/3.0=2, 825/4.5=2...(6) HA LYS 77 - HB3 LYS 273 poor 7 58 - 11 - 1439/2.9=1, 318/4.7=1, 2266=1, ~825=1 HA LYS 77 - HB3 LYS 73 poor 6 58 - 11 - 318/4.2=1, 1439/2.9=1, 2266=1, 405/3.7=1 HA LYS 77 - HB3 LYS 280 poor 6 57 - 10 - 547/3.8=4, 2266=1 HA LYS 77 - HB2 LYS 280 poor 6 57 - 10 - 547/3.8=4, 2266=1 HA LYS 77 - HB3 LYS 80 lone 5 57 - 9 - 547/4.0=3 HA LYS 77 - HB2 LYS 80 lone 5 57 - 9 - 547/4.0=3 HA LYS 73 - HB2 LYS 280 lone 3 57 - 4 - 547/3.8=1 HA LYS 73 - HB3 LYS 280 lone 3 57 - 4 - 547/3.8=1 HA LYS 73 - HB3 LYS 80 lone 2 57 - 4 - HA LYS 73 - HB2 LYS 80 lone 2 57 - 4 - HA LYS 77 - HB3 LYS 267 lone 2 78 - 2 - HA LYS 77 - HB3 LYS 67 lone 2 78 - 2 - HA3 GLY 97 - HB3 LYS 73 lone 1 40 - 3 - 2090/4.2=2 HA3 GLY 97 - HB3 LYS 273 lone 1 40 - 3 - 2090/4.7=1 HA LYS 73 - HB3 LYS 67 lone 1 78 - 1 - HA LYS 73 - HB3 LYS 267 lone 1 78 - 1 - HA3 GLY 97 - HB3 LYS 276 lone 1 69 - 1 - HA3 GLY 97 - HB3 LYS 76 lone 1 69 - 1 - HA3 GLY 97 - HB3 LYS 267 lone 0 55 - 0 - HA3 GLY 97 - HB3 LYS 67 lone 0 55 - 0 - HA3 GLY 97 - HB2 LYS 280 lone 0 39 - 1 - HA3 GLY 97 - HB3 LYS 280 lone 0 39 - 1 - HA3 GLY 97 - HB2 LYS 80 lone 0 39 - 1 - HA3 GLY 97 - HB3 LYS 80 lone 0 39 - 1 - Peak 2578 from c13no.peaks (3.71, 1.45, 41.44 ppm; 4.68 A): 2 out of 2 assignments used, quality = 0.75: HA LYS 76 + HB2 LEU 279 OK 52 86 - 61 - 1656/1.8=23, 2188/3.1=18, 589/3.9=13, 3.0/1660=4...(14) * HA LYS 76 + HB2 LEU 79 OK 48 86 - 56 - 1656/1.8=21, 2188/3.1=17, 589/4.0=12, 3.0/1660=4...(13) Peak 2579 from c13no.peaks (1.91, 4.13, 58.65 ppm; 3.50 A): 2 out of 24 assignments used, quality = 0.95: * HB3 LYS 80 + HA LYS 80 OK 77 77 - 100 - 3.0=100 HB2 LYS 80 + HA LYS 80 OK 77 77 - 100 - 3.0=100 HB2 LYS 80 - HA LYS 280 OK 31 77 - 40 - 4.0/2204=6, 4.2/2580=5, 3.8/218=4, 540/3.0=3...(16) HB3 LYS 80 - HA LYS 280 OK 31 77 - 40 - 4.0/2204=6, 4.2/2580=5, 3.8/218=4, 540/3.0=3...(16) HB2 ARG 78 - HA LYS 80 OK 11 49 - 22 - 8.6=7, ~551=2, 4.6/584=2, 540/3.0=2...(10) HB3 LYS 77 - HA LYS 280 poor 10 74 - 13 - ~547=3, ~2417=2, 540/3.0=1 HB3 LYS 77 - HA LYS 80 poor 9 74 - 13 - ~547=3, ~2417=2, 540/3.0=1, 4.2/768=1 HB2 ARG 78 - HA LYS 280 poor 9 49 - 18 - ~551=2, 4.6/584=2, 7.3/2204=2, 540/3.0=2...(12) HG3 PRO 37 - HA LYS 280 lone 7 77 - 9 - ~643=2, ~637=2 HG3 PRO 37 - HA LYS 80 lone 7 77 - 9 - ~643=2, ~637=2 HB3 LYS 76 - HA LYS 280 lone 6 65 - 9 - HB3 LYS 76 - HA LYS 80 lone 6 65 - 9 - HB3 GLU 85 - HA LYS 80 lone 6 69 - 8 - 1.8/1457=3, ~551=2 HB3 GLU 85 - HA LYS 280 lone 5 69 - 8 - 1.8/1457=3, ~551=1 HB3 LYS 67 - HA LYS 80 lone 4 57 - 6 - HB3 LYS 67 - HA LYS 280 lone 3 57 - 6 - HB3 LYS 73 - HA LYS 80 lone 3 76 - 3 - HB3 LYS 73 - HA LYS 280 lone 3 76 - 3 - HB3 HIS 75 - HA LYS 80 lone 1 45 - 3 - HB3 HIS 75 - HA LYS 280 lone 1 45 - 3 - HB2 GLU 40 - HA LYS 80 lone 1 60 - 1 - HB VAL 102 - HA LYS 80 lone 1 47 - 1 - HB VAL 102 - HA LYS 280 lone 1 47 - 1 - HB2 GLU 40 - HA LYS 280 lone 1 60 - 1 - Peak 2580 from c13no.peaks (7.94, 4.13, 58.69 ppm; 4.36 A): 4 out of 4 assignments used, quality = 0.94: * H GLN 81 + HA LYS 80 OK 84 84 - 100 - 3.6=100 H GLN 81 + HA LYS 280 OK 49 84 - 59 - 510/3.0=15, 4.6/2204=8, 508/5.8=5, 509=5...(23) H ALA 57 + HA LYS 280 OK 12 62 - 20 - 7.7/219=5, 471/5.4=4, 1287/3.0=3, 2.9/2653=2...(6) H ALA 57 + HA LYS 80 OK 12 62 - 20 - 7.7/219=4, 471/5.3=4, 1287/3.0=3, 2.9/2653=2 Peak 2581 from c13no.peaks (7.61, 1.54, 25.08 ppm; 4.39 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H LYS 80 - HG2 LYS 80 Peak 2582 from c13no.peaks (4.14, 1.54, 25.08 ppm; 4.10 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HA LYS 80 - HG2 LYS 80 Peak 2583 from c13no.peaks (3.00, 1.54, 25.08 ppm; 4.15 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HE3 LYS 80 - HG2 LYS 80 Peak 2584 from c13no.peaks (1.54, 1.54, 25.08 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HG2 LYS 80 - HG2 LYS 80 Peak 2585 from c13no.peaks (1.49, 4.13, 58.65 ppm; 4.02 A): 4 out of 16 assignments used, quality = 0.95: * HG3 LYS 80 + HA LYS 80 OK 64 64 - 100 - 3.9=100 HG2 LYS 80 + HA LYS 80 OK 56 56 - 100 - 3.9=100 HD2 LYS 80 + HA LYS 80 OK 53 71 - 75 - 4.9=53, 1.8/218=14, 543/3.0=11, 3.0/216=7...(13) HG3 LYS 80 + HA LYS 280 OK 31 64 - 49 - 4.6/2204=7, 3.0/218=6, 4.8/2580=5, 2206/3.0=5...(16) HD2 LYS 80 - HA LYS 280 OK 28 71 - 40 - 1.8/218=7, 543/3.0=7, 5.9/2204=4, 3.0/216=4...(13) HG2 LYS 80 - HA LYS 280 OK 27 56 - 48 - 4.6/2204=7, 3.0/218=6, 4.8/2580=5, 2206/3.0=4...(16) HG2 LYS 76 - HA LYS 280 poor 8 61 - 12 - 543/3.0=3, ~549=2, 1.8/218=2, 3.0/218=1 HG2 LYS 76 - HA LYS 80 poor 7 61 - 12 - 543/3.0=3, ~549=2, 1.8/218=2, 3.0/218=1 HG3 LYS 67 - HA LYS 80 lone 5 64 - 8 - 2.9/218=1 HG3 LYS 67 - HA LYS 280 lone 5 64 - 8 - 2.9/218=1 QB ALA 96 - HA LYS 280 lone 3 64 - 4 - 2.9/129=2 QB ALA 96 - HA LYS 80 lone 2 64 - 4 - 2.9/129=2 HG12 ILE 61 - HA LYS 280 lone 2 76 - 2 - HG12 ILE 61 - HA LYS 80 lone 2 76 - 2 - QB ALA 92 - HA LYS 280 lone 1 41 - 2 - QB ALA 92 - HA LYS 80 lone 1 41 - 2 - Peak 2588 from c13no.peaks (4.03, 1.91, 32.36 ppm; 2.99 A): 3 out of 36 assignments used, quality = 0.97: HA LYS 73 + HB3 LYS 73 OK 86 87 - 99 - 3.0=99 * HA LYS 77 + HB3 LYS 77 OK 60 60 - 100 - 3.0=100 HA LYS 73 + HB3 LYS 273 OK 38 87 - 44 - 2310/1.8=8, 1440=8, 2282/2.9=5, 405/4.1=4...(17) HA LYS 77 - HB3 LYS 76 OK 35 97 - 36 - 6.0=12, 2312/3.7=6, 2682/3.8=4, 3.0/2263=4...(13) HA LYS 77 - HB3 LYS 276 OK 34 97 - 35 - 2312/4.0=6, 2266=5, 2682/3.5=4, 2265/4.6=3...(14) HA LYS 73 - HB3 LYS 276 OK 22 97 - 22 - 2184/4.0=6, 1440=4, 2282/2.9=2, 2682/3.5=2...(7) HA LYS 77 - HB3 LYS 277 OK 21 60 - 36 - 2692/2.9=6, 2266=5, 844/2.9=4, 2265/4.0=4...(15) HA LYS 73 - HB3 LYS 76 OK 19 97 - 20 - 2184/3.7=6, 1440=3, 2282/3.0=2, 825/4.5=1...(6) HA LYS 73 - HB3 LYS 277 OK 11 59 - 19 - 2187/2.9=5, 1440=3, 2702/2.9=2, 2184/7.1=2 HA LYS 73 - HB3 LYS 77 OK 10 59 - 17 - 2187/3.0=5, 1440=3, 2702/3.0=2, 2184/7.0=2 HA LYS 77 - HB3 LYS 280 lone 9 97 - 9 - 2417/3.8=3, 2266=1 HA LYS 77 - HB2 LYS 280 lone 9 97 - 9 - 2417/3.8=3, 2266=1 HA LYS 77 - HB3 LYS 273 lone 8 87 - 10 - 2266=1, 1439/2.9=1, 318/4.7=1 HA LYS 77 - HB3 LYS 80 lone 8 97 - 9 - 2417/4.0=3, 2266=1 HA LYS 77 - HB2 LYS 80 lone 8 97 - 9 - 2417/4.0=3, 2266=1 HA LYS 77 - HB3 LYS 73 lone 8 87 - 9 - 2266=1, 318/4.2=1, 1439/2.9=1 HA LYS 73 - HB2 LYS 280 lone 4 97 - 4 - HA LYS 73 - HB3 LYS 280 lone 4 97 - 4 - HA LYS 73 - HB3 LYS 80 lone 4 97 - 4 - HA LYS 73 - HB2 LYS 80 lone 4 97 - 4 - HA3 GLY 97 - HB3 LYS 73 lone 1 58 - 2 - 2090/4.2=1 HA3 GLY 97 - HB3 LYS 273 lone 1 58 - 2 - 2090/4.7=1 HA LYS 77 - HB3 LYS 267 lone 1 75 - 2 - HA LYS 77 - HB3 LYS 67 lone 1 75 - 2 - HA LYS 73 - HB3 LYS 67 lone 1 75 - 1 - HA LYS 73 - HB3 LYS 267 lone 1 75 - 1 - HA3 GLY 97 - HB3 LYS 276 lone 0 69 - 1 - HA3 GLY 97 - HB3 LYS 76 lone 0 69 - 1 - HA3 GLY 97 - HB3 LYS 280 lone 0 68 - 1 - HA3 GLY 97 - HB2 LYS 280 lone 0 68 - 1 - HA3 GLY 97 - HB2 LYS 80 lone 0 68 - 1 - HA3 GLY 97 - HB3 LYS 80 lone 0 68 - 1 - HA3 GLY 97 - HB3 LYS 277 lone 0 37 - 1 - HA3 GLY 97 - HB3 LYS 77 lone 0 37 - 1 - HA3 GLY 97 - HB3 LYS 267 lone 0 48 - 0 - HA3 GLY 97 - HB3 LYS 67 lone 0 48 - 0 - Peak 2589 from c13no.peaks (2.25, 4.14, 57.73 ppm; 3.36 A): 2 out of 12 assignments used, quality = 0.58: HB3 GLN 81 + HA GLN 81 OK 48 48 - 100 - 3.0=100 HB3 GLN 81 + HA GLN 281 OK 20 48 - 42 - 1472=7, 589/3.8=6, 2216/2.9=5, 3.0/586=4...(17) HB3 GLN 81 - HA GLU 291 poor 10 62 - 15 - 53/3.6=7, 299/7.0=2, 1472=2 HB3 GLN 81 - HA GLU 91 poor 9 62 - 15 - 53/3.6=7, 299/6.8=3, 1472=2 HB3 PRO 46 - HA ARG 278 poor 5 43 - 12 - ~724=6, 3.0/2522=2 HB3 PRO 46 - HA ARG 78 poor 5 43 - 12 - ~724=6, 3.0/2522=2 HB3 GLN 81 - HA ARG 78 lone 3 46 - 6 - HB3 GLN 81 - HA ARG 278 lone 2 46 - 5 - HB3 PRO 46 - HA GLU 291 lone 1 58 - 2 - HB3 PRO 46 - HA GLU 91 lone 1 58 - 2 - HB3 PRO 46 - HA GLN 281 lone 1 45 - 2 - HB3 PRO 46 - HA GLN 81 lone 1 45 - 2 - Peak 2590 from c13no.peaks (2.25, 4.15, 58.05 ppm; 3.08 A): 2 out of 16 assignments used, quality = 0.95: * HB3 GLN 81 + HA GLN 81 OK 93 93 - 100 - 3.0=100 HB3 GLN 81 + HA GLN 281 OK 33 93 - 36 - 1472=5, 589/3.8=5, 2216/2.9=4, 3.0/586=4...(16) HB3 GLN 81 - HA GLU 293 OK 14 72 - 20 - 299/3.0=8, 53/6.4=2, 1472=2, ~298=2...(7) HB3 GLN 81 - HA GLU 93 OK 14 72 - 20 - 299/3.0=8, 53/6.3=2, 1472=2, ~298=2...(7) HB3 GLN 81 - HA GLU 291 poor 10 87 - 11 - 53/3.6=6, 1472=2 HB3 GLN 81 - HA GLU 91 poor 10 87 - 11 - 53/3.6=6, 1472=2 HB3 GLN 81 - HA LEU 254 lone 2 78 - 3 - HB3 GLN 81 - HA LEU 54 lone 2 78 - 3 - HB3 PRO 46 - HA GLN 281 lone 1 89 - 1 - HB3 PRO 46 - HA GLN 81 lone 1 89 - 1 - HB3 PRO 46 - HA GLU 291 lone 1 82 - 1 - HB3 PRO 46 - HA GLU 91 lone 1 82 - 1 - HB3 PRO 46 - HA LEU 254 lone 1 73 - 1 - HB3 PRO 46 - HA LEU 54 lone 1 73 - 1 - HB3 PRO 46 - HA GLU 93 lone 1 67 - 1 - HB3 PRO 46 - HA GLU 293 lone 1 67 - 1 - Peak 2592 from c13no.peaks (7.52, 1.31, 26.52 ppm; 4.41 A): 2 out of 8 assignments used, quality = 0.95: H LEU 45 + HG LEU 245 OK 78 90 - 86 - 783/2.1=16, 1579/2.1=14, 3.0/2608=12, ~379=12...(24) * H LEU 45 + HG LEU 45 OK 76 90 - 84 - 5.3=57, 783/2.1=17, 1579/2.1=14, 779/3.0=13...(16) H HIS 75 - HG LEU 245 OK 27 100 - 27 - 2672/2.1=4, 527/6.2=4, 524/7.8=4, 1667/3.0=4...(9) H HIS 75 - HG LEU 45 OK 26 100 - 26 - 527/5.8=4, 2672/2.1=4, 1667/3.0=4, 1668/3.0=3...(9) H ARG 78 - HG LEU 245 OK 10 97 - 10 - 1667/3.0=2, 2672/2.1=2, 1668/3.0=1, 2006/2.1=1 H ARG 78 - HG LEU 45 lone 10 97 - 10 - 1667/3.0=2, 2672/2.1=2, 776/5.8=1, 1668/3.0=1 HE21 GLN 81 - HG LEU 245 lone 2 90 - 2 - HE21 GLN 81 - HG LEU 45 lone 2 90 - 2 - Peak 2593 from c13no.peaks (8.47, 2.60, 41.54 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.77: * H ASP 36 + HB3 ASP 36 OK 61 75 - 82 - 4.2=71, 112/1.8=20, 4.8/1756=4, 4.8/1756=4...(8) H ASP 36 + HB3 ASP 236 OK 41 75 - 55 - 113=16, 112/1.8=14, 3.0/2500=8, 4.2/1759=7...(14) H GLU 90 - HB3 ASP 236 lone 6 80 - 7 - 3.0/1762=3, ~1761=2, 2501/1.8=2 H GLU 90 - HB3 ASP 36 lone 6 80 - 7 - 3.0/1762=3, ~1761=2, 2501/1.8=2 H GLY 99 - HB3 ASP 236 lone 1 70 - 1 - H GLY 99 - HB3 ASP 36 lone 1 70 - 1 - Peak 2594 from c13no.peaks (8.02, 2.74, 41.30 ppm; 4.47 A): 0 out of 6 assignments used, low quality = 0.00: H ARG 94 - HB2 ASP 244 lone 2 71 - 3 - 4.6/1824=2 H ARG 94 - HB2 ASP 44 lone 2 71 - 3 - 4.6/1824=2 H ALA 96 - HB2 ASP 44 lone 2 91 - 2 - 124/5.7=1 H ALA 96 - HB2 ASP 244 lone 2 91 - 2 - 124/5.9=1 H LYS 67 - HB2 ASP 244 lone 1 50 - 2 - H LYS 67 - HB2 ASP 44 lone 1 50 - 2 - Peak 2595 from c13no.peaks (8.02, 2.68, 41.27 ppm; 4.42 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2596 from c13no.peaks (0.61, 2.62, 42.19 ppm; 4.06 A): 4 out of 6 assignments used, quality = 0.70: QD2 LEU 45 + HB2 ASP 242 OK 26 48 - 56 - 2597/1.8=16, 2.1/1701=14, 3.1/1704=9, ~1705=8...(10) * QD2 LEU 45 + HB2 ASP 42 OK 26 48 - 56 - 2597/1.8=16, 2.1/1701=14, 3.1/1704=9, ~1705=8...(10) QD1 LEU 45 + HB2 ASP 242 OK 26 48 - 54 - 2.1/1701=14, ~1995=11, ~2597=10, 2.1/1996=9...(8) QD1 LEU 45 + HB2 ASP 42 OK 26 48 - 54 - 2.1/1701=14, ~1995=11, ~2597=10, 2.1/1996=9...(8) QD1 LEU 79 - HB2 ASP 242 lone 6 79 - 7 - 2597/1.8=3, 504/3.9=1 QD1 LEU 79 - HB2 ASP 42 lone 6 79 - 7 - 2597/1.8=3, 504/4.0=1 Peak 2597 from c13no.peaks (0.61, 2.39, 42.19 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.59: * QD2 LEU 45 + HB3 ASP 42 OK 36 55 - 66 - 1995=14, 3.1/1705=12, ~1701=11, 3.1/1703=10...(15) QD2 LEU 45 + HB3 ASP 242 OK 36 55 - 66 - 1995=14, 3.1/1705=12, ~1701=11, 3.1/1703=10...(15) QD1 LEU 79 - HB3 ASP 242 lone 6 83 - 7 - 2596/1.8=2, 504/3.9=2 QD1 LEU 79 - HB3 ASP 42 lone 6 83 - 7 - 2596/1.8=2, 504/4.0=2 Peak 2598 from c13no.peaks (3.56, 3.56, 45.64 ppm; diagonal): 2 out of 2 assignments used, quality = 0.90: * HA2 GLY 48 + HA2 GLY 48 OK 69 69 - 100 HA2 GLY 99 + HA2 GLY 99 OK 68 68 - 100 Peak 2599 from c13no.peaks (8.14, 3.56, 45.64 ppm; 3.85 A): 7 out of 32 assignments used, quality = 0.94: H SER 100 + HA2 GLY 99 OK 67 67 - 100 - 3.6=100 * H GLY 48 + HA2 GLY 48 OK 52 52 - 100 - 3.0=100 H GLY 48 + HA2 GLY 248 OK 25 52 - 48 - 688=11, 689/3.5=7, 687/1.8=6, 3.0/435=5...(16) H ASP 42 + HA2 GLY 248 OK 16 52 - 31 - 1560=11, 4.6/121=7, 501/1.8=4, 862/3.5=3...(8) H MET 98 + HA2 GLY 99 OK 16 57 - 28 - 6.4=21, 265/7.9=5, 2086/1.8=2 H ASP 42 + HA2 GLY 48 OK 15 52 - 30 - 1560=10, 4.6/121=7, 501/1.8=3, 862/3.5=3...(8) H GLY 97 + HA2 GLY 99 OK 11 41 - 26 - ~375=10, 9.0=8, 377/3.0=7, 2086/1.8=2 H THR 68 - HA2 GLY 248 lone 5 63 - 8 - 855/3.5=2 H THR 68 - HA2 GLY 48 lone 5 63 - 8 - 855/3.5=2 H TYR 87 - HA2 GLY 48 lone 4 72 - 6 - 257/8.9=1 H TYR 87 - HA2 GLY 248 lone 4 72 - 5 - H MET 98 - HA2 GLY 48 lone 3 62 - 5 - 267/8.9=2 H SER 100 - HA2 GLY 299 lone 3 67 - 4 - 377/3.0=1 H ASP 42 - HA2 GLY 299 lone 3 48 - 5 - 503=2, 4.6/121=1 H ASP 42 - HA2 GLY 99 lone 2 48 - 5 - 503=2, 4.6/121=1 H MET 98 - HA2 GLY 248 lone 2 62 - 3 - H MET 98 - HA2 GLY 299 lone 2 57 - 3 - H GLY 97 - HA2 GLY 299 lone 2 41 - 4 - ~375=1, 377/3.0=1 H ALA 95 - HA2 GLY 99 lone 1 68 - 2 - H ALA 95 - HA2 GLY 248 lone 1 73 - 2 - H SER 100 - HA2 GLY 48 lone 1 72 - 2 - H SER 100 - HA2 GLY 248 lone 1 72 - 2 - H ALA 95 - HA2 GLY 48 lone 1 73 - 2 - H GLY 48 - HA2 GLY 299 lone 1 48 - 2 - H GLY 48 - HA2 GLY 99 lone 1 48 - 2 - H TYR 87 - HA2 GLY 299 lone 1 67 - 1 - H TYR 87 - HA2 GLY 99 lone 1 67 - 1 - H ALA 95 - HA2 GLY 299 lone 1 68 - 1 - H THR 68 - HA2 GLY 299 lone 1 58 - 1 - H THR 68 - HA2 GLY 99 lone 1 58 - 1 - H GLY 97 - HA2 GLY 248 lone 0 44 - 1 - H GLY 97 - HA2 GLY 48 lone 0 44 - 1 - Peak 2600 from c13no.peaks (7.92, 3.56, 45.64 ppm; 4.93 A): 2 out of 16 assignments used, quality = 0.73: * H GLY 49 + HA2 GLY 48 OK 59 59 - 100 - 3.5=100 H GLY 49 + HA2 GLY 248 OK 36 59 - 62 - 689/2.9=16, 2093/1.8=11, 4.7/688=9, 2091/5.0=9...(11) H PHE 70 - HA2 GLY 248 lone 6 62 - 9 - 689/2.9=2, 2093/1.8=2, 2092/5.0=1, 2091/5.0=1 H PHE 70 - HA2 GLY 48 lone 6 62 - 9 - 689/3.0=2, 2093/1.8=1, 2092/5.3=1 H THR 64 - HA2 GLY 248 lone 5 54 - 9 - 2093/1.8=2, 689/2.9=1, 598/6.4=1, 2091/5.0=1 H THR 64 - HA2 GLY 48 lone 5 54 - 8 - 2093/1.8=2, 689/3.0=1, 598/6.6=1, 2091/5.3=1 H GLY 49 - HA2 GLY 99 lone 2 54 - 4 - H GLY 49 - HA2 GLY 299 lone 2 54 - 4 - H GLN 81 - HA2 GLY 248 lone 1 50 - 3 - H GLN 81 - HA2 GLY 48 lone 1 50 - 3 - H PHE 70 - HA2 GLY 99 lone 1 57 - 1 - H PHE 70 - HA2 GLY 299 lone 1 57 - 1 - H THR 64 - HA2 GLY 299 lone 1 49 - 1 - H THR 64 - HA2 GLY 99 lone 1 49 - 1 - H GLN 81 - HA2 GLY 99 lone 0 46 - 1 - H GLN 81 - HA2 GLY 299 lone 0 46 - 1 - Peak 2601 from c13no.peaks (8.50, 3.72, 50.92 ppm; 4.29 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2602 from c13no.peaks (2.98, 2.98, 30.85 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HB2 HIS 75 + HB2 HIS 75 OK 90 90 - 100 Peak 2603 from c13no.peaks (1.88, 2.98, 30.85 ppm; 3.54 A): 2 out of 26 assignments used, quality = 0.95: * HB3 HIS 75 + HB2 HIS 75 OK 90 90 - 100 - 1.8=100 HB3 HIS 75 + HB2 HIS 275 OK 43 90 - 48 - 4.7/2028=6, 3.0/676=5, 2388/4.7=5, 2405=5...(17) HB3 LYS 76 - HB2 HIS 75 OK 31 76 - 41 - 6.9=14, 3.7/2028=10, 3.0/2457=4, 3.0/2645=3...(11) HB3 LYS 76 - HB2 HIS 275 OK 29 76 - 38 - 3.7/2028=8, 3.0/2457=4, 3.0/2645=3, 640/5.9=3...(14) HB2 ARG 78 - HB2 HIS 275 OK 16 89 - 18 - 3.9/2026=3, 5.7/203=2, 3.0/676=2, 2572/3.0=2...(8) HB3 LYS 77 - HB2 HIS 275 OK 15 58 - 26 - 3.0/2262=5, 3.0/203=4, 4.0/835=3, 7.0/2028=3...(7) HB2 ARG 78 - HB2 HIS 75 OK 14 89 - 16 - 3.9/2026=2, 3.0/676=2, 5.7/203=2, 2572/3.0=1...(7) HB3 LYS 77 - HB2 HIS 75 OK 13 58 - 23 - 3.0/2262=5, 7.0/2028=3, 3.0/203=3, 4.0/835=3...(7) HB3 ARG 71 - HB2 HIS 275 poor 8 76 - 11 - 214/4.0=2, 2614=2, 6.1/2619=1 HB3 ARG 71 - HB2 HIS 75 poor 8 76 - 10 - 214/4.0=2, 2614=2 HB3 LYS 67 - HB2 HIS 275 lone 8 84 - 9 - 3.0/2619=2 HB3 LYS 67 - HB2 HIS 75 lone 7 84 - 9 - 3.0/2619=2 HB3 LEU 66 - HB2 HIS 275 lone 7 80 - 8 - 3.0/2176=1 HB3 LEU 66 - HB2 HIS 75 lone 6 80 - 8 - 3.0/2176=1 HB3 LYS 73 - HB2 HIS 75 lone 4 51 - 8 - 7.7/517=2, 2308/6.9=1 HB3 LYS 73 - HB2 HIS 275 lone 4 51 - 7 - 7.7/2026=1 HB3 GLU 85 - HB2 HIS 275 lone 2 70 - 3 - HB3 GLU 85 - HB2 HIS 75 lone 2 70 - 3 - HB3 LEU 54 - HB2 HIS 275 lone 2 63 - 2 - HB3 LEU 54 - HB2 HIS 75 lone 2 63 - 2 - HB3 ARG 94 - HB2 HIS 275 lone 1 81 - 2 - HB3 ARG 94 - HB2 HIS 75 lone 1 81 - 2 - HB2 GLU 40 - HB2 HIS 275 lone 1 81 - 1 - HB2 GLU 40 - HB2 HIS 75 lone 1 81 - 1 - HB VAL 102 - HB2 HIS 275 lone 1 90 - 1 - HB VAL 102 - HB2 HIS 75 lone 1 90 - 1 - Peak 2608 from c13no.peaks (4.55, 1.31, 26.52 ppm; 4.63 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 - 100 - 3.7=100 HA LEU 45 + HG LEU 245 OK 93 100 - 93 - 379/2.1=24, 4.0/816=15, 376=14, 2001/2.1=13...(26) HA MET 98 - HG LEU 245 OK 11 100 - 11 - 2001/2.1=2, 2665/2.1=2, ~2007=1, 1023/3.0=1 HA MET 98 - HG LEU 45 OK 10 100 - 10 - 2001/2.1=2, 2665/2.1=1, ~2007=1, 1023/3.0=1...(6) HA TYR 101 - HG LEU 245 lone 7 100 - 6 - 2001/2.1=1 HA TYR 101 - HG LEU 45 lone 6 100 - 6 - Peak 2609 from c13no.peaks (1.53, 1.36, 26.70 ppm; 3.14 A): 2 out of 4 assignments used, quality = 0.99: HG2 ARG 58 + HG3 ARG 58 OK 97 97 - 100 - 1.8=100 HG2 ARG 58 + HG3 ARG 258 OK 68 97 - 70 - 1519/2.9=8, 1520/2.9=8, 2364/3.0=7, 2122/3.0=7...(32) HG2 ARG 58 - HG LEU 279 OK 11 96 - 12 - 219/7.0=2, ~1265=1, ~941=1, ~1264=1 HG2 ARG 58 - HG LEU 79 OK 11 96 - 11 - 219/6.9=2, ~1265=1, ~941=1, ~1264=1 Peak 2610 from c13no.peaks (3.78, 1.85, 27.79 ppm; 4.57 A): 8 out of 12 assignments used, quality = 0.95: HA PHE 70 + HG3 ARG 71 OK 46 76 - 60 - 7.2=26, 3.6/1603=17, 6.1/1600=7, 2611/1.8=6...(14) HA PHE 70 + HG3 ARG 271 OK 41 76 - 54 - 3.6/1603=16, 5.3/753=8, 1513/4.9=7, 6.1/2612=6...(18) HA LYS 67 + HG3 ARG 271 OK 28 92 - 31 - 1979/7.1=6, 2189/7.3=4, 4.8/1886=4, 2611/1.8=4...(9) HA THR 68 + HG3 ARG 271 OK 28 59 - 47 - 2478/4.9=9, 1888/3.0=8, 1887/3.0=8, 1886=6...(10) * HA THR 68 + HG3 ARG 71 OK 26 59 - 45 - 2478/4.9=8, 1888/2.8=8, 1887/3.0=8, 1886=6...(10) HA LYS 67 + HG3 ARG 71 OK 25 92 - 27 - 1979/7.4=6, 4.8/1886=4, 1234/1.8=4, 2189/8.0=3...(8) HD2 PRO 46 + HG3 ARG 271 OK 23 98 - 23 - 3.6/38=4, 2611/1.8=3, 1.8/754=3, ~1427=3...(8) HD2 PRO 46 + HG3 ARG 71 OK 22 98 - 23 - 3.6/38=4, 2611/1.8=3, 1.8/754=3, ~1427=3...(8) HB3 SER 63 - HG3 ARG 271 lone 7 98 - 7 - HB3 SER 63 - HG3 ARG 71 lone 7 98 - 7 - HA SER 63 - HG3 ARG 271 lone 4 64 - 7 - HA SER 63 - HG3 ARG 71 lone 4 64 - 6 - Peak 2611 from c13no.peaks (3.78, 1.70, 27.93 ppm; 4.99 A): 8 out of 12 assignments used, quality = 0.89: HA PHE 70 + HG2 ARG 71 OK 35 51 - 68 - 7.2=33, 3.6/1602=19, 5.3/1601=13, 2610/1.8=8...(12) HA PHE 70 + HG2 ARG 271 OK 31 51 - 60 - 3.6/1602=18, 5.3/1601=9, 6.1/2613=8, 1513/4.9=8...(17) HA LYS 67 + HG2 ARG 271 OK 24 65 - 37 - 1979/7.1=8, 2189/7.3=5, 4.8/1885=5, 2610/1.8=5...(10) HA LYS 67 + HG2 ARG 71 OK 22 65 - 33 - 1979/7.4=7, 4.8/1885=5, 2189/8.0=4, 2610/1.8=4...(9) HA THR 68 + HG2 ARG 271 OK 20 38 - 52 - 2478/4.9=11, 1887/3.0=9, 1888/3.0=9, 1885=8...(15) HD2 PRO 46 + HG2 ARG 271 OK 19 72 - 27 - ~770=7, 2610/1.8=4, 1.8/1427=4, ~754=3...(10) HD2 PRO 46 + HG2 ARG 71 OK 19 72 - 26 - ~770=7, 2610/1.8=4, 1.8/1427=4, ~754=3...(10) * HA THR 68 + HG2 ARG 71 OK 19 38 - 49 - 2478/4.9=10, 1887/3.0=9, 1888/2.8=9, 1885=8...(13) HB3 SER 63 - HG2 ARG 271 lone 6 72 - 8 - 2610/1.8=1 HB3 SER 63 - HG2 ARG 71 lone 5 72 - 7 - 2610/1.8=1 HA SER 63 - HG2 ARG 271 lone 3 42 - 7 - 1965/3.0=1 HA SER 63 - HG2 ARG 71 lone 3 42 - 6 - 1965/3.0=1 Peak 2612 from c13no.peaks (2.10, 1.85, 27.93 ppm; 3.63 A): 2 out of 6 assignments used, quality = 0.88: * HB2 ARG 71 + HG3 ARG 71 OK 75 75 - 100 - 3.0=100 HB2 ARG 71 + HG3 ARG 271 OK 51 75 - 68 - 2613/1.8=13, 1600=9, 452/3.0=9, 3.8/1603=8...(21) HG3 PRO 46 - HG3 ARG 271 poor 8 55 - 15 - 3.8/38=3, 2.3/754=2, 2613/1.8=2, 2.3/2610=2...(6) HG3 PRO 46 - HG3 ARG 71 poor 8 55 - 14 - 3.8/38=3, 2.3/754=2, 2613/1.8=2, 2.3/2610=2...(7) HB3 GLN 89 - HG3 ARG 271 lone 2 79 - 2 - HB3 GLN 89 - HG3 ARG 71 lone 2 79 - 2 - Peak 2613 from c13no.peaks (2.10, 1.70, 27.93 ppm; 3.62 A): 2 out of 6 assignments used, quality = 0.84: * HB2 ARG 71 + HG2 ARG 71 OK 69 69 - 100 - 3.0=100 HB2 ARG 71 + HG2 ARG 271 OK 49 69 - 71 - 1605=17, 2612/1.8=13, 3.8/1602=9, 3.0/1601=9...(20) HG3 PRO 46 - HG2 ARG 271 poor 7 50 - 13 - 2.3/1427=2, 2612/1.8=2, 2.3/2611=2, ~754=1...(6) HG3 PRO 46 - HG2 ARG 71 poor 6 50 - 13 - 2.3/1427=2, 2612/1.8=2, 2.3/2611=2, ~754=1...(6) HB3 GLN 89 - HG2 ARG 271 lone 1 72 - 2 - HB3 GLN 89 - HG2 ARG 71 lone 1 72 - 2 - Peak 2614 from c13no.peaks (2.95, 1.86, 31.07 ppm; 4.32 A): 4 out of 22 assignments used, quality = 0.53: HB3 HIS 69 + HB3 ARG 271 OK 26 77 - 33 - 1495/4.0=5, 629/4.6=5, 7.6/2378=4, 1944/7.1=3...(14) HB3 HIS 69 + HB3 ARG 71 OK 20 77 - 26 - 1495/3.8=6, 629/4.7=4, 4.5/247=3, 6.1/1504=3...(9) HB2 HIS 75 + HB3 ARG 271 OK 12 66 - 18 - 2027=3, 4.0/214=3, 3.0/2571=2, 2027/3.0=2...(8) HB2 HIS 75 + HB3 ARG 71 OK 11 66 - 17 - 2027=3, 4.0/214=3, 3.0/2571=2, 2027/3.0=2...(8) HB2 CYS 53 - HB3 ARG 271 poor 10 45 - 22 - 2233/3.0=7, ~2237=6, 272/6.3=2, 2248/7.8=2 HB2 CYS 53 - HB3 ARG 71 poor 10 45 - 21 - 2233/3.0=7, ~2237=6, 272/6.6=2, 2248/7.9=2 HG SER 63 - HB3 ARG 271 lone 4 66 - 6 - 4.0/1965=1 HG SER 63 - HB3 ARG 71 lone 4 66 - 6 - 4.0/1965=1 HB2 TYR 59 - HB3 ARG 271 lone 4 77 - 5 - 1495/4.0=1 HE3 LYS 67 - HB3 ARG 271 lone 4 45 - 9 - 629/4.6=1, 8.5/1886=1 HE3 LYS 67 - HB3 ARG 71 lone 4 45 - 8 - 629/4.7=1, 8.5/1886=1 HB2 TYR 59 - HB3 ARG 71 lone 4 77 - 5 - 1495/3.8=1 HD2 ARG 94 - HB3 ARG 271 lone 3 67 - 5 - HD2 ARG 94 - HB3 ARG 71 lone 3 67 - 5 - HE3 LYS 76 - HB3 ARG 271 lone 3 67 - 4 - HE3 LYS 76 - HB3 ARG 71 lone 3 67 - 4 - HD2 ARG 58 - HB3 ARG 271 lone 2 76 - 2 - HD2 ARG 58 - HB3 ARG 71 lone 2 76 - 2 - HB3 ASP 62 - HB3 ARG 271 lone 2 53 - 3 - HB3 ASP 62 - HB3 ARG 71 lone 1 53 - 3 - HD2 ARG 52 - HB3 ARG 271 lone 1 67 - 2 - HD2 ARG 52 - HB3 ARG 71 lone 1 67 - 2 - Peak 2615 from c13no.peaks (7.93, 2.92, 42.47 ppm; 5.01 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: H THR 64 - HB3 ASP 62 Peak 2616 from c13no.peaks (7.52, 4.29, 63.79 ppm; 4.30 A): 0 out of 8 assignments used, low quality = 0.34: H LEU 45 - HA PRO 43 OK 20 39 - 52 - 6.9=24, 837/3.6=12, 2153/5.7=6, 784/5.7=5...(11) H LEU 45 - HA PRO 243 OK 17 39 - 44 - 789=12, 837/3.6=10, 791/6.1=5, 4.5/845=5...(14) H HIS 75 - HA PRO 43 poor 8 46 - 17 - 524/5.7=7, 837/3.6=3, 2152/5.7=2, 527/8.9=2 H HIS 75 - HA PRO 243 poor 7 46 - 14 - 524/5.9=7, 837/3.6=4, 2152/5.9=2 H ARG 78 - HA PRO 43 lone 4 41 - 9 - 5.0/1931=2, 837/3.6=2 H ARG 78 - HA PRO 243 lone 4 41 - 9 - 837/3.6=2, 5.0/1931=2 HE21 GLN 81 - HA PRO 43 lone 1 35 - 2 - HE21 GLN 81 - HA PRO 243 lone 1 35 - 2 - Peak 2617 from c13no.peaks (7.20, 4.29, 63.79 ppm; 4.57 A): 0 out of 2 assignments used, low quality = 0.20: H ARG 71 - HA PRO 43 OK 11 46 - 24 - 2660/2.3=15, 2512/8.1=4, 2660/627=1, 2512/1612=1 H ARG 71 - HA PRO 243 OK 10 46 - 22 - 2660/2.3=14, 2512/8.8=3, 2660/4=2, 2512/1612=1 Peak 2618 from c13no.peaks (7.57, 0.28, 24.36 ppm; 3.89 A): 4 out of 6 assignments used, quality = 0.99: QE PHE 70 + QD1 LEU 266 OK 79 100 - 79 - 141=25, 2.2/160=17, 140/2.1=16, 139/2.1=14...(23) * QE PHE 70 + QD1 LEU 66 OK 79 100 - 79 - 141=25, 2.2/160=17, 140/2.1=16, 139/2.1=14...(23) H HIS 69 + QD1 LEU 66 OK 49 87 - 56 - 494=13, 490/4.0=11, 5.6/182=7, 1902/2.1=5...(17) H HIS 69 + QD1 LEU 266 OK 48 87 - 56 - 494=14, 490/4.0=11, 5.6/182=7, 1902/2.1=5...(19) HE21 GLN 81 - QD1 LEU 66 lone 1 65 - 2 - HE21 GLN 81 - QD1 LEU 266 lone 1 65 - 2 - Peak 2619 from c13no.peaks (3.78, 2.98, 30.85 ppm; 5.06 A): 12 out of 12 assignments used, quality = 0.91: HA PHE 70 + HB2 HIS 275 OK 27 76 - 36 - 2456/4.0=12, 3.0/1506=5, 1505=5, ~2453=3...(11) * HA PHE 70 + HB2 HIS 75 OK 26 76 - 35 - 2456/4.0=12, 3.0/1506=5, 1505=4, ~2453=2...(9) HA LYS 67 + HB2 HIS 275 OK 23 89 - 26 - 1229=4, ~574=3, 527/3.9=3, 261/4.0=3...(9) HA LYS 67 + HB2 HIS 75 OK 23 89 - 25 - 1229=4, ~574=3, 527/4.0=3, 261/4.0=3...(9) HD2 PRO 46 + HB2 HIS 275 OK 18 92 - 19 - 527/3.9=8, 261/4.0=3, ~2570=3, 2620/1.8=1 HD2 PRO 46 + HB2 HIS 75 OK 17 92 - 19 - 527/4.0=8, 261/4.0=3, ~2570=2, 2057/6.1=1 HB3 SER 63 + HB2 HIS 275 OK 16 93 - 18 - 4.1/2674=6, 1.8/2675=3, 527/3.9=1, 6.2/2631=1 HB3 SER 63 + HB2 HIS 75 OK 16 93 - 17 - 4.1/2674=6, 1.8/2675=3, 527/4.0=1, 6.2/2631=1 HA THR 68 + HB2 HIS 275 OK 12 61 - 20 - 261/4.0=2, 4.8/1229=2, 8.1/1505=1, 1890/3.0=1 HA THR 68 + HB2 HIS 75 OK 12 61 - 19 - 261/4.0=2, 4.8/1229=2, 1890/3.0=1, 8.1/1505=1 HA SER 63 + HB2 HIS 275 OK 11 65 - 17 - 3.0/2674=7, 3.0/2675=2, 5.4/2631=2, 1965/1.8=1 HA SER 63 + HB2 HIS 75 OK 11 65 - 17 - 3.0/2674=7, 3.0/2675=2, 5.4/2631=2, 1965/1.8=1 Peak 2620 from c13no.peaks (3.79, 1.88, 30.86 ppm; 4.42 A): 6 out of 56 assignments used, quality = 0.94: HA PHE 70 + HB3 ARG 71 OK 48 79 - 60 - 6.1=37, 1512/6.6=8, 627/4.7=5, 2610/3.0=5...(10) HA PHE 70 + HB3 ARG 271 OK 38 79 - 49 - 1513/4.0=10, 1504=6, 1512/6.3=6, 3.6/2378=5...(16) HA THR 68 + HB3 ARG 271 OK 38 68 - 56 - 2478/4.0=12, 1887/1.8=11, 1888/3.9=8, 1885/3.0=6...(18) HA THR 68 + HB3 ARG 71 OK 37 68 - 55 - 2478/3.8=12, 1887/1.8=10, 1888/3.7=8, 1885/3.0=6...(18) HA LYS 67 + HB3 ARG 271 OK 32 86 - 38 - 1979/6.3=7, 2189/7.1=4, 1985/7.1=4, 640/4.0=3...(13) HA LYS 67 + HB3 ARG 71 OK 31 86 - 36 - 1979/6.6=7, 2189/7.1=4, 1985/6.9=4, 640/3.8=3...(13) HA PHE 70 - HB3 HIS 275 OK 22 85 - 26 - 2456/4.0=11, 1505/1.8=4, ~1506=3, 3.0/2453=3...(6) HA PHE 70 - HB3 HIS 75 OK 21 85 - 25 - 2456/4.0=11, 1505/1.8=4, ~1506=3, 3.0/2453=3...(6) HA LYS 67 - HB3 HIS 275 OK 18 92 - 19 - 2619/1.8=3, 261/4.0=2, ~574=2, 527/3.9=2...(6) HA LYS 67 - HB3 HIS 75 OK 17 92 - 19 - 2619/1.8=3, 261/4.0=2, ~574=2, 527/4.0=2 HD2 PRO 46 - HB3 ARG 271 OK 15 81 - 19 - ~770=4, 2610/3.0=2, 2611/3.0=2, ~665=2...(8) HD2 PRO 46 - HB3 ARG 71 OK 15 81 - 18 - ~770=4, 2610/3.0=2, 2611/3.0=2, ~665=2...(8) HD2 PRO 46 - HB3 HIS 275 OK 13 87 - 15 - 527/3.9=6, 2619/1.8=2, 261/4.0=2, ~2570=2 HD2 PRO 46 - HB3 HIS 75 OK 13 87 - 14 - 527/4.0=6, 2619/1.8=2, 261/4.0=2, ~2570=2 HA SER 63 - HB3 HIS 275 OK 11 77 - 14 - ~2674=4, 2619/1.8=2, ~2619=1, ~2675=1 HA SER 63 - HB3 HIS 75 OK 11 77 - 14 - ~2674=4, 2619/1.8=2, ~2619=1, ~2675=1 HB3 SER 63 - HB3 HIS 275 OK 10 91 - 11 - 2619/1.8=2, ~2675=2, 3.0/1965=1 HB3 SER 63 - HB3 HIS 75 OK 10 91 - 11 - 2619/1.8=2, ~2675=2, 3.0/1965=1 HA THR 68 - HB3 HIS 275 poor 10 74 - 13 - 261/4.0=2, 2619/1.8=2, 1890/3.0=1, 3.0/848=1 HA THR 68 - HB3 HIS 75 poor 10 74 - 13 - 261/4.0=2, 2619/1.8=2, 1890/3.0=1, 3.0/848=1 HD2 PRO 46 - HB2 GLU 40 poor 9 76 - 12 - ~1540=6, ~277=4, ~1333=2 HD2 PRO 46 - HB2 GLU 240 poor 9 76 - 12 - ~1540=6, ~277=4, ~1333=2 HB3 SER 63 - HB3 ARG 271 lone 8 85 - 10 - 3.0/1965=1 HA SER 63 - HB3 ARG 271 poor 8 71 - 11 - 1965=1 HB3 SER 63 - HB3 ARG 71 lone 8 85 - 9 - 3.0/1965=1 HA SER 63 - HB3 ARG 71 poor 8 71 - 11 - 1965=1 HA LYS 67 - HB3 ARG 294 poor 6 53 - 11 - ~2422=3, 1983/4.4=1 HA LYS 67 - HB3 ARG 94 poor 6 53 - 10 - ~2422=3, 1983/4.6=1 HA LYS 67 - HB2 GLU 240 lone 4 81 - 5 - ~576=2 HA LYS 67 - HB2 GLU 40 lone 4 81 - 5 - ~576=2 HA THR 68 - HB3 ARG 94 poor 4 39 - 11 - ~52=1, 1891/3.0=1, 1888/3.9=1, 1894/4.6=1 HA THR 68 - HB3 ARG 294 poor 4 39 - 10 - ~52=1, 1891/3.0=1, 1894/4.4=1, 1888/3.9=1 HA PHE 70 - HB2 GLU 40 lone 4 74 - 5 - 2455/6.6=3 HA PHE 70 - HB2 GLU 240 lone 4 74 - 5 - 2455/6.7=2 HA SER 63 - HB2 GLU 240 lone 2 67 - 3 - HA THR 68 - HB2 GLU 240 lone 2 63 - 4 - HA THR 68 - HB2 GLU 40 lone 2 63 - 4 - HA SER 63 - HB2 GLU 40 lone 2 67 - 3 - HB3 SER 63 - HB2 GLU 240 lone 2 80 - 3 - HB3 SER 63 - HB2 GLU 40 lone 2 80 - 2 - HD2 PRO 46 - HB3 ARG 294 lone 2 49 - 4 - ~264=1 HD2 PRO 46 - HB3 ARG 94 lone 2 49 - 4 - ~264=1 HA SER 63 - HB3 ARG 294 lone 1 42 - 3 - HA SER 63 - HB3 ARG 94 lone 1 42 - 3 - HB3 SER 63 - HB3 ARG 294 lone 1 52 - 2 - HB3 SER 63 - HB3 ARG 94 lone 1 52 - 2 - HA PHE 70 - HB3 ARG 294 lone 1 47 - 3 - HA PHE 70 - HB3 ARG 94 lone 1 47 - 3 - HA3 GLY 99 - HB3 HIS 275 lone 0 55 - 1 - HA3 GLY 99 - HB3 HIS 75 lone 0 55 - 1 - HA3 GLY 99 - HB3 ARG 71 lone 0 50 - 1 - HA3 GLY 99 - HB3 ARG 271 lone 0 50 - 1 - HA3 GLY 99 - HB2 GLU 240 lone 0 47 - 1 - HA3 GLY 99 - HB2 GLU 40 lone 0 47 - 1 - HA3 GLY 99 - HB3 ARG 94 lone 0 28 - 1 - HA3 GLY 99 - HB3 ARG 294 lone 0 28 - 1 - Peak 2621 from c13no.peaks (7.48, 0.28, 24.36 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.83: HZ PHE 70 + QD1 LEU 266 OK 60 89 - 67 - 160=22, 2.2/141=19, 1901/2.1=15, 3.8/256=11...(11) * HZ PHE 70 + QD1 LEU 66 OK 59 89 - 67 - 160=22, 2.2/141=19, 1901/2.1=15, 3.8/256=11...(11) H LEU 45 - QD1 LEU 66 lone 6 73 - 8 - 1901/2.1=2, 790/2707=2, 790/2707=2 H LEU 45 - QD1 LEU 266 lone 6 73 - 8 - 1901/2.1=2, 790/2707=2, 790/2707=2 Peak 2622 from c13no.peaks (7.12, 3.11, 37.33 ppm; 4.84 A): 2 out of 6 assignments used, quality = 0.82: HD2 HIS 75 + HB3 PHE 270 OK 58 97 - 60 - 201=24, 287/2.5=22, 2456/2.9=17, 4.0/1506=4...(9) * HD2 HIS 75 + HB3 PHE 70 OK 57 97 - 58 - 201=24, 287/2.4=22, 2456/3.0=17, 4.0/1506=4...(8) HD22 ASN 65 - HB3 PHE 270 lone 5 67 - 8 - 2455/2.9=2, 8.1/2656=2, 8.6/1507=1 HD22 ASN 65 - HB3 PHE 70 lone 5 67 - 8 - 2455/3.0=2, 8.1/2656=2, 8.6/1507=1 QD TYR 87 - HB3 PHE 270 lone 2 97 - 2 - QD TYR 87 - HB3 PHE 70 lone 2 97 - 2 - Peak 2623 from c13no.peaks (7.12, 0.74, 25.12 ppm; 4.33 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: HD2 HIS 75 - QD2 LEU 79 Peak 2624 from c13no.peaks (7.12, 0.63, 23.10 ppm; 5.35 A): 4 out of 6 assignments used, quality = 0.77: HD2 HIS 75 + QD1 LEU 279 OK 47 97 - 49 - 265/2.1=22, 4.2/46=15, 266=13, 265/940=3 * HD2 HIS 75 + QD1 LEU 79 OK 44 97 - 45 - 265/2.1=21, 4.2/46=15, 266=12, 6.4/2203=3 QD TYR 87 + QD1 LEU 279 OK 11 98 - 12 - 271/3.1=3, ~238=2, ~1814=1, 81/7.4=1 QD TYR 87 + QD1 LEU 79 OK 11 98 - 11 - 271/3.1=3, ~238=2, ~1814=1, 81/7.4=1 HD22 ASN 65 - QD1 LEU 79 lone 3 77 - 4 - HD22 ASN 65 - QD1 LEU 279 lone 3 77 - 4 - Peak 2625 from c13no.peaks (1.03, 1.62, 31.83 ppm; 5.03 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: QG2 ILE 61 - HB2 PRO 46 Peak 2626 from c13no.peaks (1.03, 2.21, 31.83 ppm; 4.25 A): 0 out of 0 assignments used, low quality = 0.00: Reference assignment not found: QG2 ILE 61 - HB3 PRO 46 Peak 2627 from c13no.peaks (4.72, 1.99, 39.17 ppm; 4.62 A): 4 out of 6 assignments used, quality = 0.95: HA PHE 60 + HB ILE 261 OK 60 81 - 74 - 3.6/454=13, 2628/2.1=10, 5.4/556=10, ~2635=9...(22) HA PHE 60 + HB ILE 61 OK 58 81 - 71 - 6.5=36, 3.6/454=14, 2628/2.1=10, ~2635=8...(15) HA TYR 59 + HB ILE 261 OK 45 80 - 57 - 2.9/1766=9, 3.6/325=8, 2.9/1769=8, 2628/2.1=7...(19) HA TYR 59 + HB ILE 61 OK 44 80 - 55 - 8.9=14, 3.6/325=7, 2.9/1766=7, 2628/2.1=7...(18) HA ASN 38 - HB ILE 261 OK 17 82 - 20 - 2628/2.1=2, 4.3/1551=2, 455/3.9=2, ~1568=2...(10) HA ASN 38 - HB ILE 61 OK 16 82 - 20 - 4.3/1551=2, 2628/2.1=2, 455/4.0=2, ~1568=2...(10) Peak 2628 from c13no.peaks (4.72, 1.03, 18.25 ppm; 4.43 A): 4 out of 6 assignments used, quality = 0.98: * HA PHE 60 + QG2 ILE 61 OK 72 100 - 72 - 6.1=38, 3.6/453=13, 3.0/2635=12, 2627/2.1=8...(17) HA PHE 60 + QG2 ILE 261 OK 71 100 - 71 - 3.6/453=13, 3.0/2635=12, 5.4/191=9, 2627/2.1=9...(23) HA TYR 59 + QG2 ILE 261 OK 52 100 - 53 - 5.7/2635=7, 2627/2.1=6, ~1766=5, 455/4.0=5...(23) HA TYR 59 + QG2 ILE 61 OK 48 100 - 49 - 8.2=16, 5.7/2635=7, 2627/2.1=6, 455/4.0=5...(14) HA ASN 38 - QG2 ILE 261 OK 16 95 - 17 - 3.0/1568=2, 2627/2.1=2, 455/4.0=2, 2629/3.2=1...(6) HA ASN 38 - QG2 ILE 61 OK 15 95 - 16 - 3.0/1568=2, 2627/2.1=2, 455/4.0=1, 2629/3.2=1...(6) Peak 2629 from c13no.peaks (4.72, 1.33, 27.56 ppm; 5.05 A): 3 out of 12 assignments used, quality = 0.97: HA PHE 60 + HG13 ILE 261 OK 75 100 - 76 - 3.6/1590=14, 2628/3.2=10, 2627/2.9=9, ~2635=8...(23) * HA PHE 60 + HG13 ILE 61 OK 73 100 - 73 - 6.9=38, 3.6/1590=15, 2628/3.2=10, 2627/3.0=9...(16) HA TYR 59 + HG13 ILE 261 OK 54 99 - 54 - 2628/3.2=7, 2627/2.9=7, 6.9/1590=7, ~1766=6...(19) HA TYR 59 - HG13 ILE 61 OK 43 99 - 43 - 2627/3.0=7, 6.9/1590=7, 2628/3.2=7, ~1766=4...(12) HA ASN 38 - HG13 ILE 261 OK 18 94 - 19 - 2627/2.9=3, 3.0/1587=2, 2628/3.2=2, ~2533=2...(7) HA ASN 38 - HG13 ILE 61 OK 18 94 - 19 - 2627/3.0=3, 3.0/1587=2, 2628/3.2=2, ~2533=2...(7) HA TYR 59 - HG2 ARG 294 OK 12 99 - 12 - 971/5.0=5 HA TYR 59 - HG2 ARG 94 OK 12 99 - 12 - 971/5.1=5 HA PHE 60 - HG2 ARG 294 lone 10 99 - 9 - 3.6/1590=2, 5.4/2632=1 HA PHE 60 - HG2 ARG 94 lone 9 99 - 9 - 3.6/1590=2, 5.4/2632=1 HA ASN 38 - HG2 ARG 294 lone 2 94 - 2 - HA ASN 38 - HG2 ARG 94 lone 2 94 - 2 - Peak 2630 from c13no.peaks (4.22, 3.85, 66.75 ppm; 4.01 A): 0 out of 20 assignments used, low quality = 0.19: HA HIS 69 - HA THR 264 OK 10 58 - 18 - 3.0/2631=3, 3.6/1893=2, ~1949=1, ~487=1...(10) HA HIS 69 - HA THR 64 OK 10 58 - 18 - 3.0/2631=3, 3.6/1893=2, ~2170=1, ~1949=1...(10) HA3 GLY 47 - HA THR 264 lone 5 70 - 7 - 2410/5.4=6 HA3 GLY 47 - HA THR 64 lone 5 70 - 7 - 2410/5.3=6 HA CYS 56 - HA THR 264 lone 3 81 - 3 - HA ARG 94 - HA THR 264 lone 2 97 - 3 - HA ARG 94 - HA THR 64 lone 2 97 - 3 - HA CYS 56 - HA THR 64 lone 2 81 - 3 - HA GLN 89 - HA THR 264 lone 1 88 - 1 - HA GLN 89 - HA THR 64 lone 1 88 - 1 - HA ALA 95 - HA THR 264 lone 1 92 - 1 - HA ALA 95 - HA THR 64 lone 1 92 - 1 - HB3 SER 72 - HA THR 264 lone 1 97 - 1 - HB3 SER 72 - HA THR 64 lone 1 97 - 1 - HB2 SER 72 - HA THR 264 lone 1 93 - 1 - HB2 SER 72 - HA THR 64 lone 1 93 - 1 - HA ALA 92 - HA THR 264 lone 1 83 - 1 - HA ALA 92 - HA THR 64 lone 1 83 - 1 - HA VAL 84 - HA THR 64 lone 1 75 - 1 - HA VAL 84 - HA THR 264 lone 1 75 - 1 - Peak 2631 from c13no.peaks (2.96, 3.85, 66.78 ppm; 4.42 A): 6 out of 20 assignments used, quality = 0.73: * HG SER 63 + HA THR 64 OK 31 96 - 33 - 7.1=24, ~249=9, ~235=2 HG SER 63 + HA THR 264 OK 22 96 - 23 - ~249=5, ~1968=4, 5.6/1893=4, ~1972=3...(8) HB3 HIS 69 + HA THR 264 OK 20 95 - 21 - 3.0/2630=7, 1944/3.0=3, 2414/3.0=2, ~1949=2...(7) HB3 HIS 69 + HA THR 64 OK 20 95 - 21 - 3.0/2630=7, 1944/3.0=3, 2414/3.0=2, ~1949=2...(7) HB2 HIS 75 + HA THR 64 OK 11 96 - 11 - 2674/6.5=2, 1.8/1880=2 HB2 HIS 75 + HA THR 264 OK 11 96 - 11 - 2674/6.2=2, 1.8/1880=2 HE3 LYS 67 - HA THR 264 lone 5 83 - 6 - 3.7/1881=3, 4.9/1880=1 HE3 LYS 67 - HA THR 64 lone 5 83 - 6 - 3.7/1881=3, 4.9/1880=1 HB2 TYR 59 - HA THR 264 lone 5 95 - 5 - HB2 TYR 59 - HA THR 64 lone 4 95 - 4 - HD2 ARG 94 - HA THR 64 lone 3 96 - 3 - HD2 ARG 94 - HA THR 264 lone 3 96 - 3 - HD2 ARG 58 - HA THR 264 lone 3 88 - 3 - HE3 LYS 76 - HA THR 264 lone 3 96 - 3 - 3.9/1881=1 HE3 LYS 76 - HA THR 64 lone 3 96 - 3 - 3.9/1881=1 HD2 ARG 58 - HA THR 64 lone 3 88 - 3 - HE3 LYS 80 - HA THR 64 lone 2 68 - 3 - HE3 LYS 80 - HA THR 264 lone 2 68 - 3 - HD2 ARG 52 - HA THR 264 lone 2 96 - 2 - HD2 ARG 52 - HA THR 64 lone 2 96 - 2 - Peak 2632 from c13no.peaks (3.95, 1.33, 27.56 ppm; 4.56 A): 2 out of 8 assignments used, quality = 0.97: * HA ILE 61 + HG13 ILE 61 OK 83 83 - 100 - 4.1=100 HA ILE 61 + HG13 ILE 261 OK 80 83 - 96 - 325/2.1=17, 1582/1.8=17, 556/2.9=17, 191/3.2=16...(35) HA2 GLY 49 - HG13 ILE 261 OK 22 85 - 26 - 325/2.1=5, 1582/1.8=4, 556/2.9=3, 457/4.6=3...(9) HA2 GLY 49 - HG13 ILE 61 OK 22 85 - 25 - 325/2.1=4, 1582/1.8=4, 457/4.5=3, 556/3.0=3...(9) HA ILE 61 - HG2 ARG 294 poor 10 83 - 12 - 3.0/1590=1, 1150=1, 3.0/1225=1, 3.6/1594=1 HA ILE 61 - HG2 ARG 94 poor 10 83 - 12 - 3.0/1590=1, 1150=1, 3.0/1225=1, 3.6/1594=1 HA2 GLY 49 - HG2 ARG 94 lone 1 85 - 2 - HA2 GLY 49 - HG2 ARG 294 lone 1 85 - 2 - Peak 2633 from c13no.peaks (4.10, 1.03, 18.28 ppm; 4.39 A): 2 out of 10 assignments used, quality = 0.97: HA ASP 62 + QG2 ILE 261 OK 84 100 - 85 - 2.9/1574=17, 2160/3.1=12, 2145/4.1=11, 1583/3.2=10...(29) * HA ASP 62 + QG2 ILE 61 OK 83 100 - 83 - 5.9=42, 2.9/1574=18, 2160/3.1=12, 1583/3.2=10...(21) HA2 GLY 47 - QG2 ILE 261 OK 22 91 - 24 - 2555/3.2=7, ~2413=4, ~707=3, 2160/3.1=2...(8) HA2 GLY 47 - QG2 ILE 61 OK 21 91 - 23 - 2555/3.2=6, ~2413=4, ~707=3, 1583/3.2=2...(8) HA HIS 75 - QG2 ILE 261 OK 14 95 - 14 - ~531=3, 2570/2.1=3, 5.3/2634=2, 2160/3.1=1 HA HIS 75 - QG2 ILE 61 OK 13 95 - 13 - ~531=3, 2570/2.1=3, 5.3/2634=2, 2160/3.1=1 HA LYS 80 - QG2 ILE 261 lone 2 57 - 3 - HA LYS 80 - QG2 ILE 61 lone 2 57 - 3 - HA ARG 78 - QG2 ILE 261 lone 1 68 - 1 - HA ARG 78 - QG2 ILE 61 lone 1 68 - 1 - Peak 2634 from c13no.peaks (4.39, 1.03, 18.28 ppm; 4.57 A): 6 out of 10 assignments used, quality = 0.50: HA GLU 90 + QG2 ILE 261 OK 12 100 - 12 - ~208=5, 2162/3.1=3 HA GLU 90 + QG2 ILE 61 OK 11 100 - 11 - ~208=5, 2162/3.1=3 HA PRO 86 + QG2 ILE 261 OK 11 94 - 12 - 2.3/1567=6, 2162/3.1=3, 8.8/1567=1 HA ASP 74 + QG2 ILE 261 OK 11 99 - 11 - 2162/3.1=3, 3.0/1568=2, 5.3/2633=1 HA PRO 86 + QG2 ILE 61 OK 10 94 - 11 - 2.3/1567=6, 2162/3.1=3, 8.8/1567=1 HA ASP 74 + QG2 ILE 61 OK 10 99 - 10 - 2162/3.1=3, 3.0/1568=1, 5.3/2633=1 HA SER 83 - QG2 ILE 261 lone 9 91 - 10 - 2162/3.1=3, 6.4/1567=3, 197/3.2=1 HA SER 83 - QG2 ILE 61 lone 8 91 - 9 - 2162/3.1=3, 6.4/1567=2, 197/3.2=1 HA PRO 46 - QG2 ILE 261 lone 8 99 - 8 - 5.2/2636=3, 2162/3.1=2 ! HA PRO 46 - QG2 ILE 61 lone 7 99 - 7 - 5.2/2636=3, 2162/3.1=2 Peak 2635 from c13no.peaks (3.08, 1.03, 18.25 ppm; 4.91 A): 2 out of 6 assignments used, quality = 0.94: HB3 PHE 60 + QG2 ILE 261 OK 79 97 - 81 - 2270/4.1=15, 458/4.0=14, 4.6/453=12, 3.0/2628=10...(26) HB3 PHE 60 + QG2 ILE 61 OK 74 97 - 76 - 7.1=33, 458/4.0=16, 2270/4.4=13, 3.0/2628=10...(18) HB2 TYR 101 - QG2 ILE 261 lone 8 88 - 10 - 1.8/1568=2, 879/4.1=1, 458/4.0=1 HB2 TYR 101 - QG2 ILE 61 lone 8 88 - 9 - 1.8/1568=2, 879/4.4=1, 458/4.0=1 HE3 LYS 73 - QG2 ILE 261 lone 3 90 - 3 - HE3 LYS 73 - QG2 ILE 61 lone 3 90 - 3 - Peak 2636 from c13no.peaks (4.07, 1.03, 18.28 ppm; 4.37 A): 4 out of 4 assignments used, quality = 0.84: HA ASP 62 + QG2 ILE 261 OK 52 65 - 80 - 2.9/1574=17, ~1578=9, 5.4/191=9, ~1591=8...(28) HA ASP 62 + QG2 ILE 61 OK 52 65 - 80 - 5.9=41, 2.9/1574=18, ~885=8, ~1591=8...(19) HA2 GLY 47 + QG2 ILE 261 OK 17 90 - 19 - 2555/3.2=5, ~2413=4, ~707=3, 876/4.1=1...(6) HA2 GLY 47 + QG2 ILE 61 OK 16 90 - 18 - 2555/3.2=5, ~2413=4, ~707=3, 5.2/2634=1...(6) Peak 2637 from c13no.peaks (0.95, 4.10, 52.55 ppm; 4.99 A): 2 out of 10 assignments used, quality = 0.98: * QD1 ILE 61 + HA ASP 62 OK 88 96 - 92 - 6.2=51, 2163/2.9=16, 2.1/1583=15, ~1591=13...(22) QD1 ILE 61 + HA ASP 262 OK 87 96 - 90 - 2160=18, 2163/3.0=16, 2.1/1583=16, ~1591=13...(27) HG LEU 66 - HA ASP 262 OK 34 92 - 37 - 3.0/2638=6, 4.9/574=6, 1967/5.4=4, ~878=3...(16) HG LEU 66 - HA ASP 62 OK 34 92 - 37 - 3.0/2638=6, 4.9/574=5, 1967/5.4=4, ~878=3...(16) HB2 ARG 58 - HA ASP 262 OK 18 94 - 19 - 4.4/2146=3, ~883=3, 6.7/95=3, 1528/3.6=2 HB2 ARG 58 - HA ASP 62 OK 17 94 - 18 - 4.4/2146=3, ~883=3, 6.7/95=2, 1528/3.6=2 QD1 LEU 50 - HA ASP 62 OK 15 90 - 16 - 8.6/2144=3, 10/5.4=2, ~883=1, 559/6.0=1...(7) QD1 LEU 50 - HA ASP 262 OK 14 90 - 16 - 8.6/2144=3, 10/5.4=2, ~883=1, 196/5.8=1...(7) QG2 VAL 84 - HA ASP 262 lone 4 100 - 4 - 104/6.0=1 QG2 VAL 84 - HA ASP 62 lone 4 100 - 4 - 104/6.0=1 Peak 2638 from c13no.peaks (1.01, 4.10, 52.55 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.97: * QG2 ILE 61 + HA ASP 62 OK 84 90 - 93 - 5.9=63, 1574/2.9=19, 3.1/2160=15, 3.2/1583=13...(23) QG2 ILE 61 + HA ASP 262 OK 82 90 - 91 - 1574/3.0=17, 2633=15, 3.1/2160=15, 3.2/1583=13...(31) HB2 LEU 66 - HA ASP 262 OK 44 98 - 45 - 1966/5.4=9, 4.2/574=7, 878/3.0=6, 3.0/2637=4...(17) HB2 LEU 66 - HA ASP 62 OK 43 98 - 44 - 1966/5.4=8, 878/2.9=6, 4.2/574=6, 3.0/2637=4...(16) Peak 2640 from c13no.peaks (7.08, 0.92, 26.65 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.97: QD PHE 60 + HG LEU 266 OK 83 95 - 87 - 113/2.1=24, ~158=15, ~1907=14, ~1878=11...(32) QD PHE 60 + HG LEU 66 OK 82 95 - 87 - 113/2.1=24, ~158=15, ~1907=14, ~1878=11...(32) Peak 2641 from c13no.peaks (4.72, 0.92, 26.65 ppm; 4.82 A): 4 out of 6 assignments used, quality = 0.92: HA PHE 60 + HG LEU 266 OK 59 96 - 62 - 3.7/2640=15, ~1878=10, ~2281=10, 3.0/1895=7...(17) HA PHE 60 + HG LEU 66 OK 59 96 - 62 - 3.7/2640=15, ~1878=10, ~2281=10, 3.0/1895=7...(17) HA TYR 59 + HG LEU 66 OK 33 95 - 35 - 6.2/2640=9, 5.7/1895=4, 2.9/1895=3, 2.9/2481=3...(10) HA TYR 59 + HG LEU 266 OK 33 95 - 34 - 6.2/2640=9, 5.7/1895=4, 2.9/1895=3, 2.9/2481=3...(10) HA ASN 38 - HG LEU 66 lone 5 87 - 6 - 365/3.7=1 HA ASN 38 - HG LEU 266 lone 5 87 - 5 - 365/4.3=1 Peak 2642 from c13no.peaks (4.76, 0.92, 26.65 ppm; 4.76 A): 0 out of 2 assignments used, low quality = 0.00: HA ASN 38 - HG LEU 66 lone 2 63 - 4 - 365/3.7=1 HA ASN 38 - HG LEU 266 lone 2 63 - 4 - Peak 2643 from c13no.peaks (5.00, 0.92, 26.65 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.73: HA CYS 53 + HG LEU 266 OK 48 81 - 60 - ~764=12, ~2239=12, ~2235=11, 3.0/761=8...(15) HA CYS 53 + HG LEU 66 OK 48 81 - 59 - ~2239=12, ~764=12, ~2235=11, 3.0/761=8...(15) Peak 2645 from c13no.peaks (2.97, 3.71, 60.31 ppm; 4.82 A): 4 out of 20 assignments used, quality = 0.98: HE3 LYS 76 + HA LYS 76 OK 66 79 - 83 - 6.4=42, 3.0/2683=19, 3.9/827=19, ~2680=10...(21) HB2 HIS 75 + HA LYS 76 OK 64 79 - 81 - 6.5=41, 2028/3.0=20, ~2388=12, 4.0/1964=8...(20) HB2 HIS 75 + HA LYS 276 OK 62 79 - 79 - 2028/3.0=17, 4.7/1961=12, ~2388=10, ~2025=8...(28) HE3 LYS 76 + HA LYS 276 OK 58 79 - 74 - 3.0/2683=16, 3.9/827=15, 3.9/823=14, ~2680=9...(23) HE3 LYS 80 - HA LYS 276 OK 10 64 - 16 - 9.0/2188=4, 4.9/2575=1, 4.9/2575=1, 835/3.6=1 HE3 LYS 80 - HA LYS 76 poor 9 64 - 15 - 9.0/2188=3, 4.9/2575=1, 4.9/2575=1, 835/3.6=1 HE3 LYS 67 - HA LYS 276 lone 6 74 - 8 - HE3 LYS 67 - HA LYS 76 lone 6 74 - 7 - HD2 ARG 52 - HA LYS 276 lone 6 79 - 7 - 2262/6.9=1 HD2 ARG 52 - HA LYS 76 lone 5 79 - 6 - 2262/6.9=1 HG SER 63 - HA LYS 276 lone 4 79 - 5 - HD2 ARG 94 - HA LYS 276 lone 4 79 - 4 - HG SER 63 - HA LYS 76 lone 3 79 - 4 - HD2 ARG 94 - HA LYS 76 lone 3 79 - 4 - HB3 HIS 69 - HA LYS 276 lone 3 69 - 5 - HB3 HIS 69 - HA LYS 76 lone 3 69 - 4 - HB2 TYR 59 - HA LYS 276 lone 2 69 - 3 - HB2 TYR 59 - HA LYS 76 lone 2 69 - 3 - HD2 ARG 58 - HA LYS 276 lone 1 57 - 2 - HD2 ARG 58 - HA LYS 76 lone 1 57 - 2 - Peak 2646 from c13no.peaks (0.64, 0.64, 25.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 Peak 2647 from c13no.peaks (2.60, 1.31, 26.52 ppm; 5.22 A): 4 out of 6 assignments used, quality = 0.97: HB2 ASP 42 + HG LEU 45 OK 71 96 - 74 - ~1995=17, ~2597=16, 1996/2.1=14, 1701=14...(12) HB2 ASP 42 + HG LEU 245 OK 71 96 - 74 - ~1995=17, ~2597=16, 1996/2.1=14, 1701=14...(12) HB3 TYR 59 + HG LEU 245 OK 39 57 - 68 - ~93=14, ~2008=14, ~2671=11, ~94=9...(18) HB3 TYR 59 + HG LEU 45 OK 39 57 - 67 - ~93=14, ~2008=13, ~2671=11, ~94=9...(17) HB3 ASP 36 - HG LEU 245 lone 7 100 - 7 - 1762/7.3=2, 1996/2.1=1, 1692/3.0=1, 1690/3.0=1 HB3 ASP 36 - HG LEU 45 lone 6 100 - 6 - 1762/7.3=1, 1996/2.1=1, 1692/3.0=1, 1690/3.0=1 Peak 2648 from c13no.peaks (7.28, 0.94, 26.65 ppm; 4.19 A): 6 out of 8 assignments used, quality = 0.81: H LEU 50 + HG LEU 266 OK 37 99 - 37 - 599=6, 6.4/1897=6, 6.9/1896=5, 6.9/2482=5...(9) H LEU 50 + HG LEU 66 OK 36 99 - 37 - 599=6, 6.4/1897=6, 6.9/1896=5, 6.9/2482=5...(9) H ARG 58 + HG LEU 66 OK 22 75 - 29 - 1649/2.1=3, 654=2, 5.8/2641=2, 1327/4.9=2...(14) H ARG 58 + HG LEU 266 OK 22 75 - 29 - 1649/2.1=3, 654=2, 5.8/2641=2, 1650/3.0=2...(14) HZ PHE 41 + HG LEU 66 OK 11 95 - 12 - 144/3.7=5, 2.2/279=2, 3.8/125=1 HZ PHE 41 + HG LEU 266 OK 11 95 - 11 - 144/4.3=4, 2.2/279=2, 3.8/125=1 QE PHE 41 - HG LEU 266 poor 9 91 - 10 - 279=2, 2.2/125=2, 126/157=1, 126/157=1 QE PHE 41 - HG LEU 66 poor 9 91 - 10 - 279=2, 2.2/125=2, 126/157=1, 126/157=1 Peak 2649 from c13no.peaks (7.60, 0.94, 26.65 ppm; 3.96 A): 4 out of 4 assignments used, quality = 0.69: H HIS 69 + HG LEU 66 OK 35 88 - 40 - 1910/2.1=13, 490/3.7=9, 7.5/1903=3, 7.5/172=3...(13) H HIS 69 + HG LEU 266 OK 35 88 - 40 - 1910/2.1=13, 490/4.3=8, 7.5/1903=3, 7.5/172=3...(13) H LYS 80 + HG LEU 66 OK 15 100 - 15 - 1910/2.1=5, 548/2.1=3, 1653/3.7=3 H LYS 80 + HG LEU 266 OK 15 100 - 15 - 1910/2.1=4, 548/2.1=3, 1653/4.3=2 Peak 2650 from c13no.peaks (8.71, 1.44, 34.45 ppm; 4.18 A): 4 out of 6 assignments used, quality = 1.00: * H CYS 53 + HB3 ARG 52 OK 93 95 - 99 - 4.2=96, 751/3.0=24, 760/2.9=16, 756/1.8=15...(12) H CYS 53 + HB3 ARG 252 OK 74 95 - 79 - 751/3.0=13, 755=13, 760/3.0=13, 3.6/1208=13...(16) H ARG 52 + HB3 ARG 52 OK 65 65 - 100 - 4.0=100 H ARG 52 + HB3 ARG 252 OK 49 65 - 76 - 2.9/1208=15, 4.7/1205=11, 4.7/1204=11, 4.0/1201=11...(19) HD21 ASN 65 - HB3 ARG 52 lone 7 87 - 8 - HD21 ASN 65 - HB3 ARG 252 lone 6 87 - 7 - Peak 2651 from c13no.peaks (8.67, 1.44, 34.45 ppm; 4.46 A): 2 out of 4 assignments used, quality = 0.99: * H ARG 52 + HB3 ARG 52 OK 95 95 - 100 - 4.0=100 H ARG 52 + HB3 ARG 252 OK 86 95 - 91 - 2652/1.8=19, 739=18, 2.9/1208=17, 743/3.0=17...(24) HD21 ASN 65 - HB3 ARG 52 lone 6 80 - 8 - 2652/1.8=1 HD21 ASN 65 - HB3 ARG 252 lone 6 80 - 7 - 2652/1.8=1 Peak 2652 from c13no.peaks (8.67, 1.60, 34.45 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.99: * H ARG 52 + HB2 ARG 52 OK 94 94 - 100 - 4.0=100 H ARG 52 + HB2 ARG 252 OK 82 94 - 88 - 2651/1.8=15, 2.9/1200=15, 743/3.0=15, 738=14...(24) HD21 ASN 65 - HB2 ARG 52 lone 5 80 - 6 - 2651/1.8=1 HD21 ASN 65 - HB2 ARG 252 lone 5 80 - 6 - 2651/1.8=1 Peak 2653 from c13no.peaks (4.14, 3.89, 52.86 ppm; 3.95 A): 8 out of 20 assignments used, quality = 0.77: HA ALA 55 + HA ALA 57 OK 26 94 - 28 - 3.6/2143=11, 8.8=9, ~801=5, 2654/2.1=4 HA ALA 55 + HA ALA 257 OK 24 94 - 25 - 3.6/2143=10, ~801=5, 2654/2.1=3, 6.8/2142=3...(7) HA GLN 81 + HA ALA 257 OK 16 97 - 17 - 471/3.0=5, 2654/2.1=3, 658/3.6=3, ~2216=2...(6) HA GLN 81 + HA ALA 57 OK 15 97 - 16 - 471/2.9=5, 2654/2.1=3, 658/3.6=3, ~2216=1...(6) HA LEU 50 + HA ALA 257 OK 14 92 - 16 - 471/3.0=4, 2654/2.1=3, 658/3.6=3, 3.0/2141=2...(6) HA LEU 50 + HA ALA 57 OK 14 92 - 15 - 471/2.9=4, 2654/2.1=3, 658/3.6=2, 3.0/2141=2...(6) HA LEU 54 + HA ALA 257 OK 13 91 - 14 - 6.9/2143=4, 2418/3.0=3, 2654/2.1=2, ~1722=2 * HA LEU 54 + HA ALA 57 OK 12 91 - 13 - 6.9/2143=5, 2418/2.9=2, 2654/2.1=2, ~1722=1 HA LYS 80 - HA ALA 257 poor 9 84 - 10 - 219/7.0=4, 2580/3.0=2, 3.6/2142=1 HA LYS 80 - HA ALA 57 lone 8 84 - 10 - 219/7.1=4, 2580/2.9=2, 3.6/2142=1 HA GLU 93 - HA ALA 257 lone 5 68 - 7 - 471/3.0=2, 658/3.6=2, 2654/2.1=1 HA GLU 93 - HA ALA 57 lone 5 68 - 7 - 471/2.9=2, 658/3.6=2, 2654/2.1=1 HA GLU 91 - HA ALA 257 lone 3 97 - 3 - HB THR 64 - HA ALA 257 lone 3 90 - 3 - 2654/2.1=1 HA GLU 91 - HA ALA 57 lone 3 97 - 3 - HB THR 64 - HA ALA 57 lone 2 90 - 2 - HA ARG 78 - HA ALA 257 lone 1 77 - 2 - HA ARG 78 - HA ALA 57 lone 1 77 - 2 - HB THR 68 - HA ALA 257 lone 1 90 - 1 - HB THR 68 - HA ALA 57 lone 1 90 - 1 - Peak 2654 from c13no.peaks (4.16, 1.40, 16.61 ppm; 4.10 A): 8 out of 18 assignments used, quality = 0.78: HA ALA 55 + QB ALA 57 OK 24 69 - 36 - 7.2=18, 3.6/443=6, ~801=5, 2653/2.1=5...(6) HA ALA 55 + QB ALA 257 OK 20 69 - 29 - ~801=6, 3.6/443=5, 2653/2.1=4, 6.8/2148=4...(10) HA LEU 50 + QB ALA 257 OK 18 90 - 20 - 471/2.9=5, 658/3.5=4, 2653/2.1=3, 3.0/2147=2...(7) HA GLN 81 + QB ALA 257 OK 18 85 - 21 - 471/2.9=7, 658/3.5=4, 2653/2.1=3, 2425/5.9=2...(6) HA LEU 50 + QB ALA 57 OK 17 90 - 19 - 471/2.9=5, 658/3.7=3, 2653/2.1=3, 3.0/2147=2...(7) HA GLN 81 + QB ALA 57 OK 16 85 - 19 - 471/2.9=7, 658/3.7=4, 2653/2.1=3, ~2216=2...(6) HA LEU 54 + QB ALA 257 OK 12 62 - 19 - 3.0/1722=3, 2418/2.9=3, 2653/2.1=2, 3.6/795=2...(6) * HA LEU 54 + QB ALA 57 OK 11 62 - 18 - 2418/2.9=3, 3.0/1722=3, 2653/2.1=2, 3.6/795=2...(7) HA GLU 93 - QB ALA 257 lone 8 82 - 9 - 471/2.9=3, 658/3.5=3 HA GLU 93 - QB ALA 57 lone 7 82 - 9 - 471/2.9=3, 658/3.7=3 HB THR 64 - QB ALA 257 poor 6 60 - 11 - ~664=7 HA LYS 80 - QB ALA 57 poor 6 51 - 11 - 219/6.3=5, 2580/2.9=2, 2653/2.1=2, ~1287=1 HA LYS 80 - QB ALA 257 poor 6 51 - 11 - 219/6.5=5, 2580/2.9=2, 2653/2.1=2, ~1287=1 HA GLU 91 - QB ALA 257 lone 3 78 - 4 - HA GLU 91 - QB ALA 57 lone 3 78 - 4 - HB THR 64 - QB ALA 57 lone 2 60 - 3 - HB THR 68 - QB ALA 257 lone 1 60 - 1 - HB THR 68 - QB ALA 57 lone 1 60 - 1 - Peak 2655 from c13no.peaks (4.76, 1.60, 34.45 ppm; 4.98 A): 0 out of 2 assignments used, low quality = 0.34: HA ASN 38 - HB2 ARG 252 OK 19 64 - 29 - 1868/1.8=21, ~1530=3, 1868/1201=3 HA ASN 38 - HB2 ARG 52 OK 18 64 - 29 - 1868/1.8=21, ~1530=3, 1868/1202=3 Peak 2656 from c13no.peaks (3.10, 0.28, 24.36 ppm; 4.55 A): 4 out of 6 assignments used, quality = 0.99: * HB3 PHE 60 + QD1 LEU 66 OK 78 100 - 78 - 2.5/113=23, 1878=18, 1.8/2281=16, 4.4/158=14...(19) HB3 PHE 60 + QD1 LEU 266 OK 78 100 - 78 - 2.5/113=23, 1878=18, 1.8/2281=16, 4.4/158=14...(19) HB3 PHE 70 + QD1 LEU 266 OK 55 89 - 61 - 2.4/256=18, 4.4/141=14, ~172=10, 5.8/160=10...(15) HB3 PHE 70 + QD1 LEU 66 OK 54 89 - 61 - 2.4/256=18, 4.4/141=14, ~172=10, 5.8/160=10...(15) HE3 LYS 73 - QD1 LEU 266 lone 1 60 - 1 - HE3 LYS 73 - QD1 LEU 66 lone 1 60 - 1 - Peak 2659 from c13no.peaks (7.29, 3.56, 45.64 ppm; 4.51 A): 6 out of 16 assignments used, quality = 0.80: H LEU 50 + HA2 GLY 48 OK 36 73 - 50 - 6.6=32, 598/3.5=14, 596/8.5=4, 594/9.0=3...(7) H LEU 50 + HA2 GLY 248 OK 28 73 - 39 - 598/3.5=11, 1575/5.0=6, 4.6/2600=6, 2081/5.0=4...(12) QE PHE 41 + HA2 GLY 248 OK 22 66 - 34 - 2.2/121=17, 6.7/1560=6, 863/3.5=3, 2081/5.0=3...(8) QE PHE 41 + HA2 GLY 48 OK 22 66 - 33 - 2.2/121=16, 6.7/1560=6, 863/3.5=3, 2081/5.3=2...(8) HZ PHE 41 + HA2 GLY 248 OK 17 69 - 24 - 3.8/121=12, 8.4/1560=3, 863/3.5=2, 2081/5.0=2 HZ PHE 41 + HA2 GLY 48 OK 16 69 - 24 - 3.8/121=12, 8.4/1560=3, 863/3.5=2, 2081/5.3=2 QE PHE 41 - HA2 GLY 299 lone 3 61 - 5 - 2.2/121=3, 6.7/503=1 QE PHE 41 - HA2 GLY 99 lone 3 61 - 5 - 2.2/121=3 HZ PHE 41 - HA2 GLY 299 lone 3 64 - 4 - 3.8/121=2 HZ PHE 41 - HA2 GLY 99 lone 3 64 - 4 - 3.8/121=2 H ARG 58 - HA2 GLY 299 lone 2 39 - 5 - 655/5.2=2, 656/6.8=1 H ARG 58 - HA2 GLY 99 lone 2 39 - 5 - 655/4.7=2, 656/6.7=1 H ARG 58 - HA2 GLY 248 lone 2 42 - 4 - 658/8.1=1, 658/5.3=1 H ARG 58 - HA2 GLY 48 lone 2 42 - 4 - 658/5.0=1 H LEU 50 - HA2 GLY 99 lone 1 68 - 2 - H LEU 50 - HA2 GLY 299 lone 1 68 - 2 - Peak 2660 from c13no.peaks (7.20, 2.34, 32.50 ppm; 5.18 A): 2 out of 2 assignments used, quality = 0.47: H ARG 71 + HB2 PRO 43 OK 27 95 - 29 - 2617/2.3=22, 2617/4=2, ~760=2, ~404=2 H ARG 71 + HB2 PRO 243 OK 26 95 - 28 - 2617/2.3=21, 2617/4=2, ~760=2, ~404=2 Peak 2662 from c13no.peaks (7.31, 2.34, 32.46 ppm; 4.60 A): 4 out of 6 assignments used, quality = 0.91: QE PHE 41 + HB2 PRO 43 OK 51 86 - 59 - 127/2.3=16, 2.2/145=11, 2043/1.8=10, ~142=9...(11) QE PHE 41 + HB2 PRO 243 OK 50 86 - 58 - 127/2.3=15, 2.2/145=11, 2043/1.8=10, ~142=9...(12) HZ PHE 41 + HB2 PRO 43 OK 41 80 - 51 - 145=13, 142/2.3=12, ~127=11, ~2041=8...(9) HZ PHE 41 + HB2 PRO 243 OK 40 80 - 50 - 145=13, 142/2.3=12, ~127=11, ~2041=8...(9) H LEU 50 - HB2 PRO 43 lone 3 67 - 5 - 3.5/2445=3 H LEU 50 - HB2 PRO 243 lone 3 67 - 5 - 3.5/2445=3 Peak 2663 from c13no.peaks (8.80, 0.80, 23.15 ppm; 4.79 A): 2 out of 6 assignments used, quality = 0.98: * H HIS 51 + QD2 LEU 50 OK 89 98 - 92 - 5.2=76, 3.6/319=18, 4.6/596=13, 434/2.1=12...(17) H HIS 51 + QD2 LEU 250 OK 85 98 - 87 - 437=24, 3.6/319=19, 4.4/2472=15, 4.4/2470=15...(21) H ILE 61 - QD2 LEU 250 OK 40 99 - 40 - 2137/3.9=7, 1666/3.1=5, 1664/3.1=5, 462/2.1=5...(18) H ILE 61 - QD2 LEU 50 OK 40 99 - 40 - 2137/3.9=7, 1666/3.1=5, 1664/3.1=5, 462/2.1=5...(18) H ASN 65 - QD2 LEU 250 poor 9 69 - 13 - 5.4/2507=2, 2463/3.1=2, 414/3.9=2, 4.7/2385=1 H ASN 65 - QD2 LEU 50 poor 9 69 - 13 - 5.4/2507=2, 2463/3.1=2, 414/3.9=1, 4.7/2385=1 Peak 2665 from c13no.peaks (4.55, 0.58, 23.10 ppm; 3.46 A): 2 out of 8 assignments used, quality = 0.97: * HA LEU 45 + QD1 LEU 45 OK 82 100 - 82 - 4.0=66, 3.0/783=11, 3.8/2055=9, 3.8/2062=9...(14) HA LEU 45 + QD1 LEU 245 OK 82 100 - 82 - 379=25, 3.0/783=11, 3.7/816=9, 3.8/2055=9...(26) HA ARG 58 - QD1 LEU 245 poor 7 60 - 12 - 6.0/93=4, 8.1/2670=2, 2001/2.1=2, 1023/3.1=1...(6) HA ARG 58 - QD1 LEU 45 poor 7 60 - 12 - 6.0/93=4, 8.1/2670=2, 2001/2.1=1, 1023/3.1=1...(6) HA MET 98 - QD1 LEU 245 lone 6 100 - 6 - HA MET 98 - QD1 LEU 45 lone 6 100 - 6 - HA TYR 101 - QD1 LEU 245 lone 4 100 - 4 - HA TYR 101 - QD1 LEU 45 lone 4 100 - 4 - Peak 2666 from c13no.peaks (3.79, 0.58, 23.10 ppm; 4.09 A): 2 out of 14 assignments used, quality = 0.96: * HD2 PRO 46 + QD1 LEU 45 OK 81 99 - 82 - 5.3=45, 1.8/2062=20, 3.8/379=15, 2056/3.1=14...(13) HD2 PRO 46 + QD1 LEU 245 OK 80 99 - 81 - 2055=23, 1.8/2062=19, 3.8/379=15, 2056/3.1=13...(18) HA THR 68 - QD1 LEU 245 poor 9 81 - 12 - 1888/5.4=2, 1999/2.1=1, 1687/3.1=1, 1688/3.1=1 HA THR 68 - QD1 LEU 45 poor 9 81 - 11 - 1888/5.3=2, 1999/2.1=1, 1687/3.1=1, 1688/3.1=1...(6) HA PHE 70 - QD1 LEU 245 lone 7 93 - 7 - 1999/2.1=1, 1518/228=1, 1518/228=1 HA PHE 70 - QD1 LEU 45 lone 7 93 - 7 - 1518/228=1, 1999/2.1=1, 1518/228=1 HA LYS 67 - QD1 LEU 245 lone 5 100 - 5 - HA LYS 67 - QD1 LEU 45 lone 5 100 - 5 - HB3 SER 63 - QD1 LEU 245 lone 4 100 - 4 - HB3 SER 63 - QD1 LEU 45 lone 4 100 - 4 - HA SER 63 - QD1 LEU 245 lone 3 85 - 3 - HA SER 63 - QD1 LEU 45 lone 3 85 - 3 - HA3 GLY 99 - QD1 LEU 245 lone 2 60 - 2 - HA3 GLY 99 - QD1 LEU 45 lone 1 60 - 2 - Peak 2667 from c13no.peaks (3.21, 0.58, 23.10 ppm; 4.31 A): 2 out of 10 assignments used, quality = 0.98: * HD3 PRO 46 + QD1 LEU 45 OK 87 98 - 88 - 5.3=53, 1.8/2055=21, 3.8/379=17, 2061/3.1=15...(17) HD3 PRO 46 + QD1 LEU 245 OK 84 98 - 86 - 2062=23, 1.8/2055=20, 3.8/379=17, 2061/3.1=14...(21) HD3 ARG 78 - QD1 LEU 245 OK 12 100 - 12 - 1735/3.1=3, 1997/2.1=2, ~1733=2, 1689/3.1=1 HD3 ARG 78 - QD1 LEU 45 OK 11 100 - 11 - 1735/3.1=3, 1997/2.1=2, ~1733=1, 1689/3.1=1 HD3 ARG 58 - QD1 LEU 245 poor 9 63 - 15 - 7.8/93=3, 1997/2.1=2, 1691/3.1=2, 1689/3.1=2...(7) HD3 ARG 58 - QD1 LEU 45 poor 9 63 - 15 - 7.8/93=3, 1997/2.1=2, 1691/3.1=2, 1689/3.1=2...(7) HD3 ARG 94 - QD1 LEU 245 lone 3 97 - 3 - HD3 ARG 94 - QD1 LEU 45 lone 3 97 - 3 - HD3 ARG 71 - QD1 LEU 245 lone 1 57 - 1 - HD3 ARG 71 - QD1 LEU 45 lone 1 57 - 1 - Peak 2668 from c13no.peaks (0.58, 0.58, 23.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 Peak 2669 from c13no.peaks (1.30, 0.58, 23.10 ppm; 3.53 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 45 + QD1 LEU 45 OK 98 98 - 100 - 2.1=100 HG LEU 45 + QD1 LEU 245 OK 76 98 - 78 - 816=21, 2.1/834=14, 3.7/379=12, 833/2.1=8...(21) HB3 LEU 50 - QD1 LEU 245 OK 18 94 - 19 - 833/2.1=3, 2465/3.1=3, 1011/3.1=3, ~1010=2...(6) HB3 LEU 50 - QD1 LEU 45 OK 18 94 - 19 - 833/2.1=3, 2465/3.1=3, 1011/3.1=3, ~1010=2...(6) HB3 ARG 58 - QD1 LEU 245 poor 10 60 - 16 - 6.7/93=3, 833/2.1=2, 376/3.9=2, 8.5/2670=1...(6) HB3 ARG 58 - QD1 LEU 45 poor 9 60 - 16 - 6.7/93=3, 833/2.1=2, 376/4.0=2, 8.5/2670=1 HG13 ILE 61 - QD1 LEU 245 lone 3 76 - 4 - HG13 ILE 61 - QD1 LEU 45 lone 3 76 - 4 - Peak 2670 from c13no.peaks (6.70, 0.58, 23.10 ppm; 4.67 A): 4 out of 4 assignments used, quality = 0.87: QE TYR 59 + QD1 LEU 245 OK 58 98 - 60 - 281/2.1=20, 2.2/93=17, 228=14, ~2008=12...(8) * QE TYR 59 + QD1 LEU 45 OK 58 98 - 59 - 281/2.1=20, 2.2/93=17, 228=14, ~2008=11...(8) QE PHE 60 + QD1 LEU 245 OK 16 68 - 23 - 276/2.1=6, 2003/2.1=5, 2.2/2671=4, 8.4/93=3...(6) QE PHE 60 + QD1 LEU 45 OK 15 68 - 21 - 276/2.1=5, 2003/2.1=5, 2.2/2671=3, 8.4/93=3...(6) Peak 2671 from c13no.peaks (7.05, 0.58, 23.10 ppm; 5.04 A): 4 out of 4 assignments used, quality = 0.93: QD TYR 59 + QD1 LEU 245 OK 68 89 - 77 - 2008/2.1=18, 93=17, 2.2/2670=17, ~281=15...(18) * QD TYR 59 + QD1 LEU 45 OK 67 89 - 76 - 2008/2.1=17, 93=17, 2.2/2670=16, ~281=15...(16) QD PHE 60 + QD1 LEU 245 OK 19 65 - 28 - 6.8/93=7, ~276=5, ~2003=5, 2.2/2670=4...(8) QD PHE 60 + QD1 LEU 45 OK 18 65 - 27 - 6.8/93=7, ~276=4, 2.2/2670=4, ~2003=4...(8) Peak 2672 from c13no.peaks (7.52, 0.58, 23.10 ppm; 4.46 A): 2 out of 8 assignments used, quality = 0.98: * H LEU 45 + QD1 LEU 45 OK 90 93 - 97 - 4.6=89, 3.0/379=21, 1579/2.1=16, 779/3.1=14...(16) H LEU 45 + QD1 LEU 245 OK 83 93 - 89 - 3.0/379=21, 783=21, 1579/2.1=15, 2592/2.1=13...(23) H HIS 75 - QD1 LEU 245 OK 32 100 - 32 - 524/6.7=6, 527/5.4=5, 2592/2.1=4, 2006/2.1=4...(11) H HIS 75 - QD1 LEU 45 OK 31 100 - 31 - 524/7.1=5, 527/5.3=5, 2592/2.1=4, 1667/3.1=4...(11) H ARG 78 - QD1 LEU 245 OK 12 96 - 12 - 1667/3.1=2, 2592/2.1=2, 776/5.4=1, 1668/3.1=1 H ARG 78 - QD1 LEU 45 OK 11 96 - 12 - 1667/3.1=2, 2592/2.1=2, 776/5.3=1, 1668/3.1=1 HE21 GLN 81 - QD1 LEU 245 lone 2 87 - 2 - HE21 GLN 81 - QD1 LEU 45 lone 2 87 - 2 - Peak 2674 from c13no.peaks (8.34, 2.98, 30.85 ppm; 5.08 A): 4 out of 6 assignments used, quality = 0.46: HE1 HIS 69 + HB2 HIS 275 OK 16 85 - 19 - 50/3.0=7, 54/1.8=5, 322=3, 4.2/286=1 HE1 HIS 69 + HB2 HIS 75 OK 16 85 - 19 - 50/3.0=7, 54/1.8=5, 322=3, 4.2/286=1 H SER 63 + HB2 HIS 275 OK 12 91 - 13 - 4.1/2619=2, 4.1/2675=2, 3.0/2619=2, 680/3.0=1...(7) H SER 63 + HB2 HIS 75 OK 12 91 - 13 - 4.1/2619=2, 4.1/2675=2, 3.0/2619=2, 680/3.0=1...(7) H TYR 59 - HB2 HIS 275 lone 2 93 - 2 - H TYR 59 - HB2 HIS 75 lone 2 93 - 2 - Peak 2675 from c13no.peaks (2.97, 3.92, 62.99 ppm; 4.73 A): 2 out of 20 assignments used, quality = 0.74: * HG SER 63 + HB2 SER 63 OK 65 65 - 100 - 2.8=100 HG SER 63 + HB2 SER 263 OK 26 65 - 40 - 4.0/147=9, 2.8/1971=9, 4.9/683=7, ~1971=6...(8) HB2 HIS 75 - HB2 SER 263 poor 10 65 - 15 - 2674/4.0=5, 2619/1.8=3, 2619/3.0=2, 2631/6.4=1 HB2 HIS 75 - HB2 SER 63 poor 10 65 - 15 - 2674/4.1=5, 2619/1.8=3, 2619/3.0=2, 2631/6.2=1 HB3 HIS 69 - HB2 SER 263 poor 7 57 - 13 - 1944/4.4=3, 4.5/249=2, 2631/6.4=2, 5.3/1970=2 HB3 HIS 69 - HB2 SER 63 poor 7 57 - 12 - 1944/4.4=3, 4.5/249=2, 2631/6.2=2, 5.3/1970=2 HB2 TYR 59 - HB2 SER 263 lone 2 57 - 4 - 4.0/1970=1 HB2 TYR 59 - HB2 SER 63 lone 2 57 - 4 - 4.0/1970=1 HD2 ARG 58 - HB2 SER 263 lone 2 47 - 4 - 2151/4.0=2 HD2 ARG 58 - HB2 SER 63 lone 2 47 - 4 - 2151/4.1=1 HE3 LYS 67 - HB2 SER 63 lone 2 59 - 3 - HE3 LYS 67 - HB2 SER 263 lone 2 59 - 3 - HE3 LYS 76 - HB2 SER 263 lone 1 65 - 2 - HE3 LYS 76 - HB2 SER 63 lone 1 65 - 2 - HD2 ARG 94 - HB2 SER 63 lone 1 65 - 2 - HD2 ARG 94 - HB2 SER 263 lone 1 65 - 2 - HD2 ARG 52 - HB2 SER 63 lone 1 65 - 2 - HD2 ARG 52 - HB2 SER 263 lone 1 65 - 2 - HE3 LYS 80 - HB2 SER 63 lone 1 50 - 1 - HE3 LYS 80 - HB2 SER 263 lone 1 50 - 1 - Peak 2677 from c13no.peaks (8.50, 4.22, 66.13 ppm; 4.87 A): 4 out of 16 assignments used, quality = 0.77: H ASP 74 + HB3 SER 72 OK 39 79 - 50 - 7.3=29, 1521/4.6=14, 2308/6.5=6, 7.6/624=4...(6) H ASP 74 + HB2 SER 72 OK 39 78 - 50 - 7.3=29, 1521/4.6=14, 2308/6.5=6, 7.6/624=4...(6) H ASP 74 + HB3 SER 272 OK 21 79 - 27 - 1521/4.4=10, 318/6.4=4, 4.6/406=3, 4.5/526=3...(9) H ASP 74 + HB2 SER 272 OK 20 78 - 26 - 1521/4.4=10, 318/6.4=4, 4.5/526=3, 4.6/406=3...(9) H PHE 60 - HB3 SER 272 lone 4 61 - 6 - 1521/4.4=3 H PHE 60 - HB3 SER 72 lone 4 61 - 6 - 1521/4.6=2 H PHE 60 - HB2 SER 272 lone 3 61 - 6 - 1521/4.4=3 H PHE 60 - HB2 SER 72 lone 3 61 - 6 - 1521/4.6=2 H ASN 38 - HB3 SER 72 lone 3 76 - 4 - 409/4.6=2 H ASN 38 - HB3 SER 272 lone 3 76 - 4 - 409/4.4=2 H ASN 38 - HB2 SER 72 lone 3 75 - 4 - 409/4.6=2 H ASN 38 - HB2 SER 272 lone 3 75 - 4 - 409/4.4=2 H GLU 90 - HB3 SER 272 lone 2 50 - 3 - H GLU 90 - HB3 SER 72 lone 2 50 - 3 - H GLU 90 - HB2 SER 272 lone 2 49 - 3 - H GLU 90 - HB2 SER 72 lone 2 49 - 3 - Peak 2678 from c13no.peaks (4.40, 2.98, 42.51 ppm; 3.66 A): 0 out of 42 assignments used, low quality = 0.00: HA ASP 74 - HE3 LYS 276 poor 9 78 - 12 - 2685/3.0=3, 3.6/517=2, 833/7.4=2, 5.3/184=1 HA ASP 74 - HE3 LYS 76 poor 9 78 - 11 - 3.6/517=2, 2685/3.0=2, 833/7.6=1, 6.4/609=1 HA ARG 71 - HE3 LYS 267 lone 3 65 - 5 - HA ARG 71 - HE3 LYS 67 lone 3 65 - 4 - HA PRO 46 - HE3 LYS 276 lone 3 78 - 4 - HA PRO 46 - HE3 LYS 76 lone 3 78 - 3 - HA ASP 74 - HE3 LYS 280 lone 2 98 - 2 - HA ASP 74 - HE3 LYS 267 lone 2 88 - 3 - HA ASP 74 - HE3 LYS 67 lone 2 88 - 3 - HA ASP 74 - HE3 LYS 80 lone 2 98 - 2 - HA PRO 46 - HE3 LYS 67 lone 2 88 - 2 - 2685/3.0=1 HA PRO 46 - HE3 LYS 267 lone 2 88 - 2 - 2685/3.0=1 HA ARG 71 - HE3 LYS 280 lone 2 78 - 2 - HA ARG 71 - HE3 LYS 80 lone 2 78 - 2 - HA ARG 71 - HE3 LYS 276 lone 2 57 - 3 - HA ARG 71 - HE3 LYS 76 lone 1 57 - 3 - HA SER 83 - HE3 LYS 80 lone 1 100 - 1 - HA PRO 37 - HE3 LYS 80 lone 1 65 - 2 - HA PRO 37 - HE3 LYS 280 lone 1 65 - 2 - HA SER 83 - HE3 LYS 280 lone 1 100 - 1 - HA PRO 46 - HE3 LYS 280 lone 1 98 - 1 - HA PRO 46 - HE3 LYS 80 lone 1 98 - 1 - HA PRO 86 - HE3 LYS 80 lone 1 100 - 1 - HA PRO 86 - HE3 LYS 280 lone 1 100 - 1 - HA SER 83 - HE3 LYS 276 lone 1 81 - 1 - HA PRO 86 - HE3 LYS 276 lone 1 81 - 1 - HA PRO 86 - HE3 LYS 76 lone 1 81 - 1 - HA SER 83 - HE3 LYS 76 lone 1 81 - 1 - HA SER 83 - HE3 LYS 67 lone 1 91 - 1 - HA SER 83 - HE3 LYS 267 lone 1 91 - 1 - HA PRO 86 - HE3 LYS 67 lone 1 91 - 1 - HA PRO 86 - HE3 LYS 267 lone 1 91 - 1 - HA GLU 90 - HE3 LYS 280 lone 1 91 - 1 - HA GLU 90 - HE3 LYS 80 lone 1 91 - 1 - HA GLU 90 - HE3 LYS 276 lone 1 69 - 1 - HA GLU 90 - HE3 LYS 67 lone 0 79 - 1 - HA GLU 90 - HE3 LYS 76 lone 0 69 - 1 - HA GLU 90 - HE3 LYS 267 lone 0 79 - 1 - HA PRO 37 - HE3 LYS 67 lone 0 54 - 0 - HA PRO 37 - HE3 LYS 267 lone 0 54 - 0 - HA PRO 37 - HE3 LYS 276 lone 0 46 - 1 - HA PRO 37 - HE3 LYS 76 lone 0 46 - 1 - Peak 2679 from c13no.peaks (4.77, 2.98, 42.51 ppm; 4.47 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2680 from c13no.peaks (7.65, 1.63, 29.57 ppm; 4.37 A): 2 out of 4 assignments used, quality = 0.90: H LYS 76 + HD2 LYS 76 OK 69 83 - 83 - 6.1=36, 1925/3.0=17, 3.0/2683=16, 1922/3.0=16...(17) H LYS 76 + HD2 LYS 276 OK 66 83 - 80 - 1925/2.9=15, 1922/2.9=15, 3.0/2683=14, 1961/5.1=9...(25) HE21 GLN 89 - HD2 LYS 276 lone 1 58 - 1 - HE21 GLN 89 - HD2 LYS 76 lone 1 58 - 1 - Reference assignment not found: H LYS 76 - HD3 LYS 76 Peak 2681 from c13no.peaks (7.12, 1.68, 26.01 ppm; 5.50 A): 4 out of 6 assignments used, quality = 0.86: HD2 HIS 75 + HG3 LYS 276 OK 60 90 - 67 - 2407/1.8=18, 260=11, 6.4/1922=11, 1964/4.1=10...(13) * HD2 HIS 75 + HG3 LYS 76 OK 54 90 - 60 - 2407/1.8=17, 6.4/1922=12, 1964/4.1=11, 260=10...(13) QD TYR 87 + HG3 LYS 276 OK 14 91 - 15 - 1964/4.1=5, 2407/1.8=4, 615/4.6=2, 1964/823=1 QD TYR 87 + HG3 LYS 76 OK 12 91 - 13 - 1964/4.1=5, 2407/1.8=4, 615/4.8=2 HD22 ASN 65 - HG3 LYS 276 lone 5 75 - 6 - 2407/1.8=1, 615/4.6=1 HD22 ASN 65 - HG3 LYS 76 lone 4 75 - 6 - 2407/1.8=1, 615/4.8=1 Peak 2682 from c13no.peaks (4.03, 1.63, 29.57 ppm; 4.55 A): 4 out of 6 assignments used, quality = 0.87: HA LYS 77 + HD2 LYS 76 OK 55 88 - 63 - 7.8=20, 4.9/2683=12, 2691/1.8=8, 2312/6.1=8...(15) HA LYS 77 + HD2 LYS 276 OK 51 88 - 58 - 4.9/2683=10, 2312/5.7=10, 6.5/2680=7, 2691/1.8=7...(19) HA LYS 73 + HD2 LYS 276 OK 25 88 - 28 - 2184/5.7=11, 2282/2.9=4, 2577/3.5=3, 2282/1.8=3...(8) HA LYS 73 + HD2 LYS 76 OK 18 88 - 21 - 2184/6.1=7, 2282/3.0=4, 2577/3.8=3, 2282/1.8=2...(6) HA3 GLY 97 - HD2 LYS 276 lone 1 64 - 1 - HA3 GLY 97 - HD2 LYS 76 lone 1 64 - 1 - Reference assignment not found: HA LYS 73 - HD3 LYS 76 Peak 2683 from c13no.peaks (3.71, 1.63, 29.57 ppm; 4.50 A): 2 out of 2 assignments used, quality = 0.86: HA LYS 76 + HD2 LYS 76 OK 67 72 - 93 - 5.0=74, 827/3.0=21, 3.0/2680=17, 169/3.0=10...(18) HA LYS 76 + HD2 LYS 276 OK 57 72 - 79 - 827/2.9=17, 3.0/2680=16, 823/2.9=15, 640/3.5=11...(22) Reference assignment not found: HA LYS 76 - HD3 LYS 76 Peak 2684 from c13no.peaks (8.30, 1.72, 29.57 ppm; 4.45 A): 4 out of 32 assignments used, quality = 0.95: * H LYS 77 + HD3 LYS 77 OK 74 100 - 74 - 6.4=34, 830/3.0=19, 3.0/2691=13, 1932/3.0=12...(11) H LYS 77 + HD3 LYS 277 OK 52 100 - 52 - 830/3.0=13, 1932/3.0=9, 3.0/2691=7, ~2692=6...(12) H LYS 77 + HD3 LYS 76 OK 38 55 - 69 - 6.3=34, 1923/3.0=9, 2261/3.0=9, 1926/3.0=8...(14) H LYS 77 + HD3 LYS 276 OK 31 55 - 57 - 827/5.7=9, 2261/3.0=8, 1923/2.9=8, 831/5.1=8...(18) HE1 HIS 75 - HD3 LYS 277 OK 21 96 - 22 - 44/3.0=10, 1930/3.0=4, 42/5.9=2, 2265/5.3=2 HE1 HIS 75 - HD3 LYS 77 OK 20 96 - 21 - 44/3.0=10, 1930/3.0=3, 2265/5.3=2, 42/6.2=2 HE1 HIS 75 - HD3 LYS 276 poor 9 50 - 19 - 1923/2.9=4, 1926/2.9=3, 2261/3.0=3, 1302/5.7=2...(7) HE1 HIS 75 - HD3 LYS 76 poor 9 50 - 18 - 1923/3.0=3, 1926/3.0=3, 1302/6.1=3, 2261/3.0=3...(7) H ASP 44 - HD3 LYS 277 lone 8 100 - 8 - 1932/3.0=2, 1930/3.0=1, 837/5.9=1 H ASP 44 - HD3 LYS 77 lone 7 100 - 7 - 1932/3.0=2, 1930/3.0=1 HE1 HIS 75 - HD3 LYS 280 lone 6 61 - 10 - 45/8.6=3, 46/8.6=3 HE1 HIS 75 - HD3 LYS 80 lone 6 61 - 9 - 45/8.6=3, 46/8.6=3 H ASP 44 - HD3 LYS 276 poor 6 55 - 10 - 1962/5.1=2, 1923/2.9=2, 1926/2.9=1, 2261/3.0=1 H ASP 44 - HD3 LYS 76 poor 6 55 - 10 - 1962/5.0=2, 1923/3.0=1, 1926/3.0=1, 2261/3.0=1 H LYS 77 - HD3 LYS 280 lone 5 66 - 8 - 3.0/2691=2, 835/3.0=1, 2202/8.6=1 H LYS 77 - HD3 LYS 80 lone 5 66 - 8 - 3.0/2691=2, 835/3.0=1, 2202/8.6=1 H LYS 77 - HD3 LYS 267 lone 3 78 - 4 - H LYS 77 - HD3 LYS 67 lone 3 78 - 4 - H SER 63 - HD3 LYS 267 lone 2 41 - 6 - H SER 63 - HD3 LYS 67 lone 2 41 - 5 - HE1 HIS 75 - HD3 LYS 267 lone 2 73 - 2 - HE1 HIS 75 - HD3 LYS 67 lone 1 73 - 2 - H ASP 44 - HD3 LYS 280 lone 1 66 - 2 - H ASP 44 - HD3 LYS 80 lone 1 66 - 2 - H ASP 44 - HD3 LYS 67 lone 1 78 - 2 - H ASP 44 - HD3 LYS 267 lone 1 78 - 2 - H SER 63 - HD3 LYS 277 lone 1 60 - 1 - H SER 63 - HD3 LYS 77 lone 1 60 - 1 - H SER 63 - HD3 LYS 276 lone 1 27 - 3 - H SER 63 - HD3 LYS 76 lone 1 27 - 2 - H SER 63 - HD3 LYS 80 lone 0 33 - 1 - H SER 63 - HD3 LYS 280 lone 0 33 - 1 - Peak 2685 from c13no.peaks (4.40, 1.72, 29.57 ppm; 3.99 A): 0 out of 48 assignments used, low quality = 0.00: HA ASP 74 - HD3 LYS 276 poor 9 55 - 17 - 2678/3.0=5, 833/6.2=4, ~310=1, 5.3/2686=1...(6) HA ASP 74 - HD3 LYS 277 lone 8 100 - 8 - 833/6.2=4, ~320=3 HA ASP 74 - HD3 LYS 76 poor 7 55 - 13 - 2678/3.0=4, 833/6.3=3, 5.3/2686=1, ~310=1 ! HA ASP 74 - HD3 LYS 77 lone 7 100 - 7 - 833/6.4=3, ~320=3 HA PRO 46 - HD3 LYS 67 lone 4 79 - 5 - 18/7.9=2, 2678/3.0=1 HA PRO 46 - HD3 LYS 267 lone 4 79 - 5 - 18/8.4=2, 2678/3.0=1 HA PRO 46 - HD3 LYS 276 lone 3 55 - 6 - 833/6.2=2, 2678/3.0=1, 39/1.8=1 HA PRO 46 - HD3 LYS 76 lone 3 55 - 6 - 833/6.3=2, 2678/3.0=1, 39/1.8=1 HA PRO 46 - HD3 LYS 277 lone 3 100 - 3 - 833/6.2=2 HA ARG 71 - HD3 LYS 267 lone 3 45 - 6 - 2678/3.0=1 HA PRO 46 - HD3 LYS 77 lone 3 100 - 3 - 833/6.4=2 HA ARG 71 - HD3 LYS 67 lone 3 45 - 6 - 2678/3.0=1 HA ASP 74 - HD3 LYS 67 lone 2 79 - 3 - 2678/3.0=1 HA ASP 74 - HD3 LYS 267 lone 2 79 - 3 - 2678/3.0=1 HA SER 83 - HD3 LYS 80 lone 2 64 - 3 - 4.8/727=1 HA SER 83 - HD3 LYS 280 lone 2 64 - 3 - HA ASP 74 - HD3 LYS 280 lone 2 66 - 2 - 2678/3.0=1 HA ASP 74 - HD3 LYS 80 lone 1 66 - 2 - 2678/3.0=1 HA SER 83 - HD3 LYS 277 lone 1 99 - 1 - HA SER 83 - HD3 LYS 77 lone 1 99 - 1 - HA ARG 71 - HD3 LYS 80 lone 1 36 - 4 - HA ARG 71 - HD3 LYS 280 lone 1 36 - 4 - HA PRO 86 - HD3 LYS 277 lone 1 100 - 1 - HA SER 83 - HD3 LYS 67 lone 1 77 - 1 - HA PRO 86 - HD3 LYS 77 lone 1 100 - 1 - HA ARG 71 - HD3 LYS 276 lone 1 30 - 3 - HA GLU 90 - HD3 LYS 277 lone 1 97 - 1 - HA ARG 71 - HD3 LYS 76 lone 1 30 - 3 - HA SER 83 - HD3 LYS 267 lone 1 77 - 1 - HA GLU 90 - HD3 LYS 77 lone 1 97 - 1 - HA PRO 86 - HD3 LYS 67 lone 1 78 - 1 - HA GLU 90 - HD3 LYS 67 lone 1 74 - 1 - HA PRO 86 - HD3 LYS 267 lone 1 78 - 1 - HA GLU 90 - HD3 LYS 267 lone 1 74 - 1 - HA PRO 86 - HD3 LYS 80 lone 1 65 - 1 - HA PRO 46 - HD3 LYS 280 lone 1 66 - 1 - HA PRO 46 - HD3 LYS 80 lone 1 66 - 1 - HA PRO 86 - HD3 LYS 280 lone 1 65 - 1 - HA SER 83 - HD3 LYS 276 lone 1 53 - 1 - HA PRO 86 - HD3 LYS 276 lone 1 55 - 1 - HA GLU 90 - HD3 LYS 276 lone 1 51 - 1 - HA PRO 86 - HD3 LYS 76 lone 1 55 - 1 - HA SER 83 - HD3 LYS 76 lone 1 53 - 1 - HA ARG 71 - HD3 LYS 277 lone 1 65 - 1 - HA ARG 71 - HD3 LYS 77 lone 1 65 - 1 - HA GLU 90 - HD3 LYS 76 lone 1 51 - 1 - HA GLU 90 - HD3 LYS 280 lone 1 62 - 1 - HA GLU 90 - HD3 LYS 80 lone 1 62 - 1 - Peak 2686 from c13no.peaks (4.11, 1.72, 29.57 ppm; 3.95 A): 8 out of 64 assignments used, quality = 0.77: HA LYS 80 + HD3 LYS 80 OK 28 42 - 68 - 4.9=51, ~543=7, 216/3.0=4, 2585/1.8=4...(14) HA ARG 78 + HD3 LYS 77 OK 22 83 - 27 - 7.9=13, 5.4/2691=6, ~773=3, 5.7/2684=3...(6) HA HIS 75 + HD3 LYS 76 OK 18 54 - 34 - 8.2=11, ~1446=3, ~2574=3, 184/3.0=3...(14) HA HIS 75 + HD3 LYS 276 OK 17 54 - 32 - 2025/5.7=6, 184/3.0=3, ~2574=3, ~1446=2...(16) HA HIS 75 + HD3 LYS 277 OK 14 99 - 14 - ~2262=3, 2416/5.9=2, 2025/8.7=2, 5.3/2685=1 HA HIS 75 + HD3 LYS 77 OK 12 99 - 13 - ~2262=2, 7.0/2684=2, 2416/6.2=2, 8.6/2691=2...(6) HA LYS 80 + HD3 LYS 280 OK 12 42 - 29 - 218=5, ~543=5, 216/3.0=2, 2204/6.2=2...(13) HB THR 68 + HD3 LYS 67 OK 10 43 - 23 - 9.0=9, 3.0/1885=5, 849/6.2=2, 6.6/1234=2...(7) HA ARG 78 - HD3 LYS 277 poor 10 83 - 12 - 5.4/2691=3, 5.7/2684=2, 768/5.9=2, ~773=2...(6) HA HIS 75 - HD3 LYS 267 lone 6 77 - 8 - 574/5.9=2 HA HIS 75 - HD3 LYS 67 lone 6 77 - 8 - 574/6.1=1 HB THR 68 - HD3 LYS 267 poor 5 43 - 12 - 3.0/1885=4, 7.4/1980=2, 6.6/1234=1, 849/6.2=1...(7) HA ASP 62 - HD3 LYS 267 lone 4 74 - 5 - 574/5.9=3 HA ASP 62 - HD3 LYS 67 lone 4 74 - 5 - 574/6.1=2 HA LYS 80 - HD3 LYS 277 lone 3 73 - 5 - ~544=1 HA ARG 78 - HD3 LYS 80 lone 3 48 - 6 - 8.2/218=2, 541/5.9=2 HA LYS 80 - HD3 LYS 77 lone 3 73 - 4 - ~544=1 HA HIS 75 - HD3 LYS 80 lone 3 65 - 5 - HA HIS 75 - HD3 LYS 280 lone 3 65 - 4 - HA LYS 80 - HD3 LYS 67 lone 3 51 - 5 - HA ARG 78 - HD3 LYS 280 lone 3 48 - 6 - 541/6.2=1 HA LYS 80 - HD3 LYS 267 lone 3 51 - 5 - HA LYS 80 - HD3 LYS 276 lone 3 34 - 8 - ~543=1, ~549=1, 218=1 HA ARG 78 - HD3 LYS 76 lone 2 40 - 6 - 5.4/2691=3, 5.7/2684=2 HA ARG 78 - HD3 LYS 276 lone 2 40 - 6 - 5.4/2691=2, 5.7/2684=1 HA LYS 80 - HD3 LYS 76 lone 2 34 - 7 - ~543=1, ~549=1, 218=1 HB THR 64 - HD3 LYS 67 lone 2 43 - 4 - ~1881=1 HA LEU 54 - HD3 LYS 277 lone 2 60 - 3 - HA LEU 54 - HD3 LYS 77 lone 2 60 - 3 - HB THR 64 - HD3 LYS 267 lone 1 43 - 3 - ~1881=1 HA2 GLY 47 - HD3 LYS 67 lone 1 57 - 2 - HA2 GLY 47 - HD3 LYS 267 lone 1 57 - 2 - HA2 GLY 47 - HD3 LYS 276 lone 1 38 - 3 - 1571/5.7=1 HA ARG 78 - HD3 LYS 267 lone 1 59 - 2 - HA2 GLY 47 - HD3 LYS 76 lone 1 38 - 3 - 1571/6.1=1 HA ARG 78 - HD3 LYS 67 lone 1 59 - 2 - HA ASP 62 - HD3 LYS 276 lone 1 51 - 2 - HA LEU 54 - HD3 LYS 80 lone 1 33 - 3 - ~870=1 HA LEU 54 - HD3 LYS 280 lone 1 33 - 3 - ~870=1 HA2 GLY 47 - HD3 LYS 277 lone 1 80 - 1 - HA LEU 54 - HD3 LYS 67 lone 1 41 - 2 - HA2 GLY 47 - HD3 LYS 77 lone 1 80 - 1 - HB THR 68 - HD3 LYS 80 lone 1 35 - 2 - HA LEU 54 - HD3 LYS 267 lone 1 41 - 2 - HA ASP 62 - HD3 LYS 76 lone 1 51 - 2 - HB THR 68 - HD3 LYS 280 lone 1 35 - 2 - HA ASP 62 - HD3 LYS 277 lone 1 97 - 1 - HB THR 68 - HD3 LYS 276 lone 1 28 - 3 - HA ASP 62 - HD3 LYS 77 lone 1 97 - 1 - HB THR 68 - HD3 LYS 76 lone 1 28 - 2 - HB THR 64 - HD3 LYS 80 lone 1 35 - 2 - HB THR 68 - HD3 LYS 277 lone 1 63 - 1 - HB THR 64 - HD3 LYS 280 lone 1 35 - 2 - HB THR 68 - HD3 LYS 77 lone 1 63 - 1 - HA ASP 62 - HD3 LYS 80 lone 1 62 - 1 - HA ASP 62 - HD3 LYS 280 lone 1 62 - 1 - HB THR 64 - HD3 LYS 276 lone 1 28 - 2 - HB THR 64 - HD3 LYS 277 lone 0 63 - 1 - HB THR 64 - HD3 LYS 76 lone 0 28 - 2 - HB THR 64 - HD3 LYS 77 lone 0 63 - 1 - HA LEU 54 - HD3 LYS 76 lone 0 27 - 1 - HA LEU 54 - HD3 LYS 276 lone 0 27 - 1 - HA2 GLY 47 - HD3 LYS 280 lone 0 47 - 1 - HA2 GLY 47 - HD3 LYS 80 lone 0 47 - 1 - Peak 2687 from c13no.peaks (1.72, 1.72, 29.57 ppm; diagonal): 3 out of 4 assignments used, quality = 1.00: * HD3 LYS 77 + HD3 LYS 77 OK 100 100 - 100 HD3 LYS 80 + HD3 LYS 80 OK 62 62 - 100 HD3 LYS 67 + HD3 LYS 67 OK 59 59 - 100 HD3 LYS 76 - HD3 LYS 76 OK 28 28 - 100 Peak 2688 from c13no.peaks (1.42, 4.03, 59.35 ppm; 4.08 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 77 + HA LYS 77 OK 99 99 - 100 - 4.1=100 HG2 LYS 77 + HA LYS 277 OK 59 99 - 60 - 1.8/2692=14, 844=13, ~830=8, 1932/3.0=7...(17) HG2 ARG 78 - HA LYS 77 OK 42 97 - 43 - 7.0=20, 2200/3.6=7, ~836=4, 832/3.0=4...(10) HG2 ARG 78 - HA LYS 277 OK 33 97 - 34 - 2200/3.6=6, 5.1/2311=4, 832/3.0=3, ~836=3...(14) HB2 LEU 79 - HA LYS 77 OK 24 74 - 32 - 8.5=11, 4.2/547=5, 2578/4.9=5, 772/3.6=3...(8) HB2 LEU 79 - HA LYS 277 OK 21 74 - 29 - 4.2/547=5, 2578/5.4=5, 6.4/2311=3, 832/3.0=3...(11) QB ALA 39 - HA LYS 77 OK 11 99 - 11 - 2303/3.0=3, 2304/8.1=2, 2302/8.1=1, 578/6.8=1 QB ALA 39 - HA LYS 277 OK 11 99 - 11 - 2303/3.0=3, 2304/8.0=2, 2302/8.0=1, 578/6.9=1 QB ALA 55 - HA LYS 77 lone 4 99 - 4 - 2303/3.0=1 QB ALA 55 - HA LYS 277 lone 4 99 - 4 - 2303/3.0=1 HB3 ARG 52 - HA LYS 277 lone 3 93 - 3 - HB3 ARG 52 - HA LYS 77 lone 2 93 - 3 - QB ALA 57 - HA LYS 277 lone 1 66 - 1 - QB ALA 57 - HA LYS 77 lone 1 66 - 1 - Peak 2691 from c13no.peaks (1.71, 4.03, 59.35 ppm; 3.76 A): 4 out of 12 assignments used, quality = 0.89: * HD3 LYS 77 + HA LYS 77 OK 64 99 - 65 - 5.3=36, 3.0/2692=17, 3.0/844=12, ~830=6...(10) HD3 LYS 77 + HA LYS 277 OK 36 99 - 37 - 3.0/2692=10, 3.0/844=7, ~830=4, 2684/3.0=4...(10) HD3 LYS 76 + HA LYS 77 OK 32 74 - 43 - 7.8=11, 1.8/2682=10, 6.1/2312=5, 3.8/2577=4...(12) HD3 LYS 76 + HA LYS 277 OK 27 74 - 37 - 1.8/2682=9, 6.1/2312=5, 3.8/2577=4, ~1923=3...(11) HD3 LYS 80 - HA LYS 277 lone 8 99 - 8 - 5.9/2417=3 HD3 LYS 80 - HA LYS 77 lone 7 99 - 7 - 5.9/547=3 HD3 LYS 67 - HA LYS 277 lone 2 90 - 3 - HD3 LYS 67 - HA LYS 77 lone 2 90 - 2 - HG2 ARG 71 - HA LYS 277 lone 1 76 - 1 - HG2 ARG 71 - HA LYS 77 lone 1 76 - 1 - HG3 ARG 94 - HA LYS 277 lone 1 99 - 1 - HG3 ARG 94 - HA LYS 77 lone 1 99 - 1 - Peak 2692 from c13no.peaks (1.57, 4.03, 59.35 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.96: * HG3 LYS 77 + HA LYS 77 OK 93 99 - 93 - 4.1=85, 1.8/844=16, 830/3.0=16, 3.0/2691=10...(13) HG3 LYS 77 + HA LYS 277 OK 53 99 - 53 - 2702=13, 830/3.0=11, 1.8/844=9, 3.0/2691=6...(14) HB2 LEU 82 - HA LYS 277 lone 3 69 - 4 - 8.3/2417=1 HB2 LEU 82 - HA LYS 77 lone 3 69 - 4 - 8.3/2417=1 HG LEU 50 - HA LYS 77 lone 2 94 - 2 - HG LEU 50 - HA LYS 277 lone 2 94 - 2 - Peak 2693 from c13no.peaks (7.57, 1.67, 25.34 ppm; 5.50 A): 0 out of 6 assignments used, low quality = 0.00: QE PHE 70 - HG3 LYS 73 lone 7 100 - 7 - 8.5/628=4 QE PHE 70 - HG3 LYS 273 lone 6 100 - 6 - 8.5/628=3 H HIS 69 - HG3 LYS 73 lone 2 82 - 3 - H HIS 69 - HG3 LYS 273 lone 2 82 - 3 - HE21 GLN 81 - HG3 LYS 273 lone 1 70 - 2 - HE21 GLN 81 - HG3 LYS 73 lone 1 70 - 2 - Peak 2694 from c13no.peaks (7.57, 1.42, 25.29 ppm; 4.93 A): 0 out of 6 assignments used, low quality = 0.23: QE PHE 70 - HG2 LYS 277 OK 13 100 - 13 - 135/4.9=3, 138=3, 135/44=2, 135/44=2 QE PHE 70 - HG2 LYS 77 OK 12 100 - 12 - 135/4.9=3, 138=2, 135/44=2, 135/44=2 H HIS 69 - HG2 LYS 277 lone 3 85 - 4 - H HIS 69 - HG2 LYS 77 lone 3 85 - 4 - HE21 GLN 81 - HG2 LYS 277 lone 2 64 - 3 - HE21 GLN 81 - HG2 LYS 77 lone 2 64 - 3 - Peak 2697 from c13no.peaks (1.89, 1.89, 32.38 ppm; diagonal): 2 out of 5 assignments used, quality = 0.95: * HB3 LYS 76 + HB3 LYS 76 OK 83 83 - 100 HB3 LYS 67 + HB3 LYS 67 OK 73 73 - 100 HB3 LYS 73 - HB3 LYS 73 OK 34 34 - 100 HB3 LYS 80 - HB3 LYS 80 OK 27 27 - 100 HB2 LYS 80 - HB2 LYS 80 OK 27 27 - 100 Peak 2698 from c13no.peaks (1.95, 1.95, 32.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 73 + HB2 LYS 73 OK 100 100 - 100 Peak 2699 from c13no.peaks (4.03, 1.77, 29.57 ppm; 4.33 A): 2 out of 6 assignments used, quality = 0.88: * HA LYS 73 + HD3 LYS 73 OK 79 100 - 79 - 5.0=66, 3.0/1436=18, 2282/3.0=14, ~408=7 HA LYS 73 + HD3 LYS 273 OK 44 100 - 44 - 1439/3.0=10, 2310/3.8=8, 3.0/1436=7, 4.2/839=6...(10) HA LYS 77 - HD3 LYS 273 lone 10 100 - 10 - 1439/3.0=3, 318/6.4=2, ~828=1, 405/6.1=1 HA LYS 77 - HD3 LYS 73 lone 9 100 - 9 - 1439/3.0=2, 318/6.6=1, ~828=1, 639/3.8=1 HA3 GLY 97 - HD3 LYS 273 lone 2 73 - 3 - 2090/6.4=1 HA3 GLY 97 - HD3 LYS 73 lone 2 73 - 3 - 2090/6.6=1 Peak 2700 from c13no.peaks (1.91, 1.67, 25.40 ppm; 3.48 A): 1 out of 24 assignments used, quality = 1.00: * HB3 LYS 73 + HG3 LYS 73 OK 100 100 - 100 - 2.9=100 HB3 LYS 73 - HG3 LYS 273 OK 42 100 - 43 - 3.0/2282=7, 3.7/408=5, 1436/3.0=5, 3.8/839=5...(18) HB3 LYS 76 - HG3 LYS 273 OK 12 96 - 13 - 1440/4.0=2, 3.7/608=1, 2308/5.0=1, 4.5/828=1 HB3 LYS 76 - HG3 LYS 73 OK 11 96 - 12 - 1440/4.2=1, 3.7/608=1, 2308/5.2=1, 4.5/828=1 HB3 LYS 77 - HG3 LYS 273 lone 10 100 - 10 - 3.0/1439=2, 1440/4.0=1, 4.0/828=1 HB3 LYS 77 - HG3 LYS 73 lone 9 100 - 9 - 3.0/1439=2, 1440/4.2=1, 4.0/828=1 HB3 HIS 75 - HG3 LYS 73 lone 7 78 - 9 - 4.0/528=2, 6.9/310=1 HB3 HIS 75 - HG3 LYS 273 lone 6 78 - 8 - 4.0/528=1 HB2 LYS 80 - HG3 LYS 273 lone 4 100 - 4 - HB3 LYS 80 - HG3 LYS 273 lone 4 100 - 4 - HB2 LYS 80 - HG3 LYS 73 lone 4 100 - 4 - HB3 LYS 80 - HG3 LYS 73 lone 4 100 - 4 - HG3 PRO 37 - HG3 LYS 73 lone 3 100 - 3 - HB2 ARG 78 - HG3 LYS 273 lone 3 82 - 4 - HG3 PRO 37 - HG3 LYS 273 lone 3 100 - 3 - HB2 ARG 78 - HG3 LYS 73 lone 3 82 - 4 - HB3 LYS 67 - HG3 LYS 273 lone 1 90 - 2 - HB3 LYS 67 - HG3 LYS 73 lone 1 90 - 2 - HB3 GLU 85 - HG3 LYS 273 lone 1 98 - 1 - HB3 GLU 85 - HG3 LYS 73 lone 1 98 - 1 - HB2 GLU 40 - HG3 LYS 273 lone 1 93 - 1 - HB2 GLU 40 - HG3 LYS 73 lone 1 93 - 1 - HB VAL 102 - HG3 LYS 273 lone 1 80 - 1 - HB VAL 102 - HG3 LYS 73 lone 1 80 - 1 - Peak 2701 from c13no.peaks (1.57, 1.57, 25.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 77 + HG3 LYS 77 OK 100 100 - 100 Peak 2702 from c13no.peaks (4.03, 1.57, 25.34 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.98: * HA LYS 77 + HG3 LYS 77 OK 95 100 - 95 - 4.1=88, 844/1.8=16, 3.0/830=16, 2691/3.0=11...(14) HA LYS 77 + HG3 LYS 277 OK 56 100 - 57 - 2692=17, 3.0/830=11, 844/1.8=9, 2691/3.0=6...(14) HA LYS 73 - HG3 LYS 277 OK 27 100 - 27 - 2187/1.8=11, 3.6/320=4, 2184/7.8=4, 1440/2.9=3...(6) HA LYS 73 - HG3 LYS 77 OK 24 100 - 24 - 2187/1.8=10, 3.6/320=4, 2184/7.8=3, 1440/3.0=2...(6) HA3 GLY 97 - HG3 LYS 277 lone 1 73 - 2 - HA3 GLY 97 - HG3 LYS 77 lone 1 73 - 2 - Peak 2703 from c13no.peaks (1.00, 3.29, 29.89 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.60: HB2 LEU 66 + HB2 HIS 251 OK 37 69 - 54 - 3.0/2482=16, ~1896=13, 1.8/2705=13, ~2707=10...(7) * HB2 LEU 66 + HB2 HIS 51 OK 36 69 - 53 - 3.0/2482=16, ~1896=13, 1.8/2705=13, ~2707=9...(7) QG2 ILE 61 - HB2 HIS 251 poor 7 52 - 13 - 4.0/1484=3, 3.1/2030=2, ~2031=2, 1576/3.8=2 QG2 ILE 61 - HB2 HIS 51 poor 7 52 - 13 - 4.0/1484=3, 3.1/2030=2, ~2031=2, 1576/4.0=1 QD1 LEU 54 - HB2 HIS 251 lone 1 52 - 2 - 3.1/2705=1 QD1 LEU 54 - HB2 HIS 51 lone 1 52 - 2 - Peak 2704 from c13no.peaks (1.01, 2.56, 43.16 ppm; 5.34 A): 4 out of 4 assignments used, quality = 1.00: HB2 LEU 66 + HB2 PHE 260 OK 80 96 - 84 - 3.1/2281=18, ~113=15, ~1908=14, ~1878=13...(24) HB2 LEU 66 + HB2 PHE 60 OK 80 96 - 83 - 3.1/2281=17, ~113=15, ~1908=14, ~1878=13...(24) QG2 ILE 61 + HB2 PHE 260 OK 70 83 - 84 - 2635/1.8=15, 4.4/2276=14, 4.0/2278=12, 453/4.7=12...(27) QG2 ILE 61 + HB2 PHE 60 OK 69 83 - 83 - 7.1=43, 4.0/2278=15, 2635/1.8=14, 4.4/2276=14...(20) Peak 2705 from c13no.peaks (1.87, 3.29, 29.89 ppm; 4.87 A): 2 out of 22 assignments used, quality = 0.75: HB3 LEU 66 + HB2 HIS 251 OK 50 84 - 60 - 3.0/2482=18, 1.8/2703=18, ~1896=15, ~2707=11...(8) * HB3 LEU 66 + HB2 HIS 51 OK 49 84 - 58 - 3.0/2482=18, 1.8/2703=17, ~1896=15, ~2707=10...(7) HB3 LYS 67 - HB2 HIS 251 poor 7 59 - 12 - 7.2/2703=6, 8.1/2482=5 HB3 LYS 67 - HB2 HIS 51 poor 7 59 - 12 - 7.2/2703=6, 8.1/2482=5 HB3 LEU 54 - HB2 HIS 251 lone 5 76 - 7 - 1719/8.1=3 HB VAL 102 - HB2 HIS 51 lone 4 69 - 5 - 2498/8.4=4 HB VAL 102 - HB2 HIS 251 lone 4 69 - 5 - 2498/8.5=4 HB3 LEU 54 - HB2 HIS 51 lone 3 76 - 4 - HB3 ARG 71 - HB2 HIS 251 lone 1 83 - 2 - HB3 ARG 71 - HB2 HIS 51 lone 1 83 - 2 - HB3 ARG 94 - HB2 HIS 251 lone 1 85 - 1 - HB3 ARG 94 - HB2 HIS 51 lone 1 85 - 1 - HB3 HIS 75 - HB2 HIS 251 lone 1 71 - 1 - HB3 HIS 75 - HB2 HIS 51 lone 1 71 - 1 - HB2 GLU 40 - HB2 HIS 251 lone 1 54 - 2 - HB2 GLU 40 - HB2 HIS 51 lone 1 54 - 2 - HB2 ARG 78 - HB2 HIS 51 lone 1 67 - 1 - HB2 ARG 78 - HB2 HIS 251 lone 1 67 - 1 - HG3 ARG 71 - HB2 HIS 251 lone 1 50 - 1 - HG3 ARG 71 - HB2 HIS 51 lone 1 50 - 1 - HB3 LYS 76 - HB2 HIS 51 lone 0 48 - 1 - HB3 LYS 76 - HB2 HIS 251 lone 0 48 - 1 - Peak 2707 from c13no.peaks (0.28, 2.69, 29.89 ppm; 5.35 A): 2 out of 2 assignments used, quality = 0.84: QD1 LEU 66 + HB3 HIS 251 OK 61 84 - 72 - 2.1/1896=23, ~2482=18, ~1897=14, ~2703=12...(10) * QD1 LEU 66 + HB3 HIS 51 OK 58 84 - 70 - 2.1/1896=23, ~2482=18, ~1897=14, ~2703=12...(9) Peak 2708 from c13no.peaks (0.77, 3.81, 60.97 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.86: QD2 LEU 66 + HA SER 263 OK 63 90 - 70 - 2.1/2383=22, 3.1/1966=14, 2.1/1967=14, 5.0/1977=13...(16) * QD2 LEU 66 + HA SER 63 OK 62 90 - 69 - 2.1/2383=21, 2.1/1967=14, 3.1/1966=14, 5.0/1977=12...(16) Peak 2 from c13noar.peaks (8.29, 8.29, 141.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 75 + HE1 HIS 75 OK 100 100 - 100 Peak 3 from c13noar.peaks (8.35, 8.35, 140.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 69 + HE1 HIS 69 OK 100 100 - 100 Peak 4 from c13noar.peaks (8.06, 8.06, 138.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 5 from c13noar.peaks (8.35, 8.35, 137.62 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 6 from c13noar.peaks (8.16, 8.16, 137.63 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 7 from c13noar.peaks (8.23, 8.23, 137.53 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 8 from c13noar.peaks (8.49, 8.48, 136.79 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 11 from c13noar.peaks (7.11, 7.11, 133.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 87 + QD TYR 87 OK 100 100 - 100 Peak 12 from c13noar.peaks (7.06, 7.06, 133.30 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 13 from c13noar.peaks (7.07, 7.07, 132.94 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 14 from c13noar.peaks (7.16, 7.16, 132.49 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 15 from c13noar.peaks (7.08, 7.08, 132.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 60 + QD PHE 60 OK 100 100 - 100 Peak 16 from c13noar.peaks (7.16, 7.16, 132.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 41 + QD PHE 41 OK 100 100 - 100 Peak 17 from c13noar.peaks (7.30, 7.30, 131.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 41 + QE PHE 41 OK 100 100 - 100 Peak 18 from c13noar.peaks (7.57, 7.57, 131.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 70 + QE PHE 70 OK 100 100 - 100 Peak 20 from c13noar.peaks (7.29, 7.29, 131.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 41 + HZ PHE 41 OK 100 100 - 100 Peak 21 from c13noar.peaks (6.72, 6.72, 130.65 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QE PHE 60 + QE PHE 60 OK 98 98 - 100 Peak 22 from c13noar.peaks (7.28, 7.28, 130.03 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 23 from c13noar.peaks (6.53, 6.53, 129.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 70 + QD PHE 70 OK 100 100 - 100 Peak 24 from c13noar.peaks (6.95, 6.95, 120.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 25 from c13noar.peaks (7.25, 7.25, 120.30 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 26 from c13noar.peaks (7.12, 7.12, 120.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 75 + HD2 HIS 75 OK 100 100 - 100 Peak 27 from c13noar.peaks (7.06, 7.06, 120.14 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 29 from c13noar.peaks (7.06, 7.06, 119.68 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 30 from c13noar.peaks (6.81, 6.81, 118.73 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 33 from c13noar.peaks (6.70, 6.70, 118.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 59 + QE TYR 59 OK 100 100 - 100 Peak 36 from c13noar.peaks (7.11, 7.11, 119.73 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 39 from c13noar.peaks (7.47, 7.47, 130.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 70 + HZ PHE 70 OK 100 100 - 100 Peak 40 from c13noar.peaks (6.20, 6.20, 128.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 69 + HD2 HIS 69 OK 100 100 - 100 Peak 41 from c13noar.peaks (6.20, 6.20, 127.65 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 42 from c13noar.peaks (7.56, 8.29, 141.66 ppm; 3.54 A): 4 out of 8 assignments used, quality = 0.64: QE PHE 70 + HE1 HIS 275 OK 31 100 - 31 - 135=18, 2.2/43=14, 167/169=1 * QE PHE 70 + HE1 HIS 75 OK 30 100 - 30 - 135=17, 2.2/43=14, 167/169=1 H ARG 78 + HE1 HIS 275 OK 13 60 - 23 - 5.0/44=4, 7.2/45=3, 7.2/46=3, 1557=3...(8) H ARG 78 + HE1 HIS 75 OK 13 60 - 22 - 5.0/44=4, 7.2/45=3, 7.2/46=3, 1557=3...(8) H HIS 69 - HE1 HIS 275 lone 4 78 - 5 - 7.5/43=3 H HIS 69 - HE1 HIS 75 lone 4 78 - 5 - 7.5/43=3 HE21 GLN 81 - HE1 HIS 275 lone 1 76 - 1 - HE21 GLN 81 - HE1 HIS 75 lone 1 76 - 1 - Peak 43 from c13noar.peaks (6.54, 8.29, 141.66 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.50: QD PHE 70 + HE1 HIS 275 OK 29 87 - 34 - 169=18, 2.2/135=15, 287/4.2=3, 131/135=2 * QD PHE 70 + HE1 HIS 75 OK 29 87 - 33 - 169=18, 2.2/135=14, 287/4.2=3, 131/135=2 Peak 44 from c13noar.peaks (1.42, 8.29, 141.66 ppm; 3.38 A): 0 out of 12 assignments used, low quality = 0.28: HG2 LYS 77 - HE1 HIS 275 OK 15 99 - 16 - 1932=3, 1.8/1930=2, 2262/5.3=2, 4.1/2265=2...(6) HG2 LYS 77 - HE1 HIS 75 OK 15 99 - 15 - 1932=3, 1.8/1930=2, 2262/5.3=2, 5.0/42=2...(6) HG2 ARG 78 - HE1 HIS 275 lone 8 89 - 9 - 7.4/45=2, 7.4/46=2, 5.1/42=2 HG2 ARG 78 - HE1 HIS 75 lone 8 89 - 9 - 7.4/45=2, 7.4/46=2, 5.1/42=2 QB ALA 39 - HE1 HIS 275 lone 4 99 - 4 - 2303=4 QB ALA 39 - HE1 HIS 75 lone 4 99 - 4 - 2303=4 ! QB ALA 55 - HE1 HIS 75 lone 1 95 - 2 - 2303=1 QB ALA 55 - HE1 HIS 275 lone 1 95 - 2 - 2303=1 HB3 ARG 52 - HE1 HIS 275 lone 1 81 - 1 - HB3 ARG 52 - HE1 HIS 75 lone 1 81 - 1 - QB ALA 57 - HE1 HIS 75 lone 0 87 - 0 - QB ALA 57 - HE1 HIS 275 lone 0 87 - 0 - Peak 45 from c13noar.peaks (0.72, 8.29, 141.66 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.50: QD2 LEU 79 + HE1 HIS 275 OK 30 89 - 34 - 2.1/46=20, 265/4.2=11, 7.2/42=1, 7.4/44=1 * QD2 LEU 79 + HE1 HIS 75 OK 29 89 - 33 - 2.1/46=19, 265/4.2=11, 7.2/42=1, 7.4/44=1 Peak 46 from c13noar.peaks (0.61, 8.29, 141.66 ppm; 3.89 A): 0 out of 4 assignments used, low quality = 0.43: QD1 LEU 79 - HE1 HIS 275 OK 25 90 - 28 - 2.1/45=15, 2202=6, 2624/4.2=5, 7.2/42=1 ! QD1 LEU 79 - HE1 HIS 75 OK 24 90 - 27 - 2.1/45=15, 2202=6, 2624/4.2=4, 7.2/42=1 QD1 LEU 45 - HE1 HIS 275 lone 1 65 - 1 - QD1 LEU 45 - HE1 HIS 75 lone 1 65 - 1 - Peak 48 from c13noar.peaks (5.88, 8.35, 140.00 ppm; 4.64 A): 0 out of 2 assignments used, low quality = 0.00: HZ PHE 60 - HE1 HIS 269 lone 6 97 - 7 - 188/5.3=3, 187/5.3=2 ! HZ PHE 60 - HE1 HIS 69 lone 6 97 - 6 - 188/5.3=2, 187/5.3=2 Peak 50 from c13noar.peaks (4.09, 8.35, 140.00 ppm; 4.51 A): 0 out of 6 assignments used, low quality = 0.31: HA ASP 62 - HE1 HIS 269 OK 13 99 - 13 - 2146=3, 2.9/323=2, 2.9/1331=2, 5.4/1976=2...(6) HA ASP 62 - HE1 HIS 69 OK 12 99 - 12 - 2146=3, 2.9/323=2, 2.9/1331=2, 5.4/1976=2...(6) HA HIS 75 - HE1 HIS 269 OK 10 78 - 13 - 3.0/2674=7, 3.0/54=4 HA HIS 75 - HE1 HIS 69 poor 10 78 - 13 - 3.0/2674=7, 3.0/54=4 HA2 GLY 47 - HE1 HIS 269 lone 2 100 - 2 - HA2 GLY 47 - HE1 HIS 69 lone 2 100 - 2 - Peak 51 from c13noar.peaks (3.21, 8.35, 140.00 ppm; 4.13 A): 0 out of 8 assignments used, low quality = 0.27: HD3 ARG 78 - HE1 HIS 69 OK 15 98 - 15 - 3.0/2045=10, 3.7/54=4 HD3 ARG 78 - HE1 HIS 269 OK 15 98 - 15 - 3.0/2045=10, 3.7/54=4 HD3 PRO 46 - HE1 HIS 269 lone 3 95 - 3 - HD3 PRO 46 - HE1 HIS 69 lone 3 95 - 3 - HD3 ARG 71 - HE1 HIS 269 lone 3 68 - 4 - 3.7/54=2, 2.8/54=1 HD3 ARG 71 - HE1 HIS 69 lone 3 68 - 4 - 3.7/54=2, 2.8/54=1 HD3 ARG 94 - HE1 HIS 269 lone 2 93 - 2 - HD3 ARG 94 - HE1 HIS 69 lone 2 93 - 2 - Reference assignment not found: HB3 CYS 56 - HE1 HIS 69 Peak 54 from c13noar.peaks (1.87, 8.35, 140.00 ppm; 4.04 A): 0 out of 20 assignments used, low quality = 0.41: HB2 ARG 78 - HE1 HIS 69 OK 14 78 - 18 - 3.0/2045=10, 3.7/51=8 HB2 ARG 78 - HE1 HIS 269 OK 14 78 - 18 - 3.0/2045=10, 3.7/51=8 HB3 HIS 75 - HE1 HIS 269 OK 10 83 - 13 - 1.8/2674=6, 3.0/50=5 ! HB3 HIS 75 - HE1 HIS 69 OK 10 83 - 12 - 1.8/2674=6, 3.0/50=5 HB3 ARG 71 - HE1 HIS 269 lone 8 100 - 8 - 2614/5.3=3, 3.7/51=1 HB3 ARG 71 - HE1 HIS 69 lone 6 100 - 6 - 2614/5.3=2, 3.7/51=1 HB3 LEU 54 - HE1 HIS 269 lone 6 97 - 6 - 3.0/2425=2 HB3 LEU 54 - HE1 HIS 69 lone 6 97 - 6 - 3.0/2425=2 HB3 LEU 66 - HE1 HIS 269 lone 4 100 - 4 - 492/7.4=1 HG3 ARG 71 - HE1 HIS 269 lone 4 73 - 5 - 2.8/51=2 HB3 LEU 66 - HE1 HIS 69 lone 3 100 - 3 - 492/7.6=1 HG3 ARG 71 - HE1 HIS 69 lone 3 73 - 5 - 2.8/51=2 HB3 ARG 94 - HE1 HIS 269 lone 2 100 - 2 - 3.9/51=1 HB3 ARG 94 - HE1 HIS 69 lone 2 100 - 2 - 3.9/51=1 HB3 LYS 67 - HE1 HIS 269 lone 2 68 - 3 - 492/7.4=1 HB3 LYS 67 - HE1 HIS 69 lone 2 68 - 3 - 492/7.6=1 HB VAL 102 - HE1 HIS 269 lone 1 81 - 1 - HB VAL 102 - HE1 HIS 69 lone 1 81 - 1 - HB2 GLU 40 - HE1 HIS 269 lone 0 63 - 1 - HB2 GLU 40 - HE1 HIS 69 lone 0 63 - 1 - Peak 55 from c13noar.peaks (3.90, 8.06, 138.53 ppm; 4.05 A): 2 out of 6 assignments used, quality = 0.57: HB2 SER 63 + HE1 HIS 251 OK 35 97 - 36 - 1.8/1973=14, 1969=11, 4.1/685=9, 3.0/56=7 * HB2 SER 63 + HE1 HIS 51 OK 34 97 - 36 - 1.8/1973=13, 1969=11, 4.1/685=8, 3.0/56=7 HA ALA 57 - HE1 HIS 251 lone 1 100 - 1 - HA ALA 57 - HE1 HIS 51 lone 1 100 - 1 - HB3 SER 88 - HE1 HIS 251 lone 0 78 - 1 - HB3 SER 88 - HE1 HIS 51 lone 0 78 - 1 - Peak 56 from c13noar.peaks (3.79, 8.06, 138.53 ppm; 3.78 A): 4 out of 12 assignments used, quality = 0.72: HB3 SER 63 + HE1 HIS 251 OK 31 100 - 31 - 1.8/55=16, 1973=9, 4.1/685=7 * HB3 SER 63 + HE1 HIS 51 OK 30 100 - 30 - 1.8/55=16, 1973=9, 4.1/685=7 HA SER 63 + HE1 HIS 251 OK 24 81 - 30 - 3.0/55=13, 3.0/1973=10, 3.0/685=9 HA SER 63 + HE1 HIS 51 OK 23 81 - 29 - 3.0/55=12, 3.0/1973=9, 3.0/685=9 HA LYS 67 - HE1 HIS 251 lone 1 99 - 1 - HA LYS 67 - HE1 HIS 51 lone 1 99 - 1 - HA PHE 70 - HE1 HIS 251 lone 1 90 - 1 - HA PHE 70 - HE1 HIS 51 lone 1 90 - 1 - HA THR 68 - HE1 HIS 251 lone 1 76 - 1 - HA THR 68 - HE1 HIS 51 lone 1 76 - 1 - HD2 PRO 46 - HE1 HIS 251 lone 0 99 - 0 - HD2 PRO 46 - HE1 HIS 51 lone 0 99 - 0 - Peak 57 from c13noar.peaks (5.01, 8.49, 136.79 ppm; 4.35 A): 0 out of 0 assignments used, low quality = 0.00: Peak 61 from c13noar.peaks (7.03, 7.03, 133.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 59 + QD TYR 59 OK 100 100 - 100 Peak 65 from c13noar.peaks (4.72, 7.03, 133.34 ppm; 3.87 A): 3 out of 6 assignments used, quality = 1.00: * HA TYR 59 + QD TYR 59 OK 100 100 - 100 - 3.7=100 HA TYR 59 + QD TYR 259 OK 60 100 - 60 - 2.9/2287=12, 3.0/100=9, 1396/2.5=7, 1777/2.5=7...(23) HA PHE 60 + QD TYR 59 OK 50 100 - 50 - 6.1=26, 1777/2.5=6, 1778/2.5=5, 6.2/100=4...(12) HA PHE 60 - QD TYR 259 OK 42 100 - 42 - 1777/2.5=5, 6.0/2287=5, 3.0/89=4, 1778/2.5=4...(19) HA ASN 38 - QD TYR 259 lone 7 93 - 8 - HA ASN 38 - QD TYR 59 lone 7 93 - 7 - Peak 67 from c13noar.peaks (4.54, 7.06, 133.30 ppm; 3.46 A): 0 out of 0 assignments used, low quality = 0.00: Peak 74 from c13noar.peaks (6.79, 7.11, 133.31 ppm; 2.47 A): 1 out of 2 assignments used, quality = 0.99: * QE TYR 87 + QD TYR 87 OK 99 99 - 100 - 2.2=100 QE TYR 87 - QD TYR 287 OK 16 99 - 16 - 230=6, 4.5/1805=2, ~1805=2, 235/2.5=1...(6) Peak 75 from c13noar.peaks (8.18, 7.11, 133.31 ppm; 4.12 A): 3 out of 10 assignments used, quality = 0.94: * H SER 88 + QD TYR 87 OK 88 100 - 88 - 4.6=73, 1810/2.5=22, 951/3.7=19, 4.6/256=13...(10) H SER 88 + QD TYR 287 OK 38 100 - 38 - 1810/2.5=9, 4.3/1805=7, 3.6/76=7, 4.6/256=6...(9) H GLU 91 + QD TYR 87 OK 13 96 - 14 - 1810/2.5=3, 6.9/77=3, 68/7.5=1, 4.5/80=1...(7) H GLU 91 - QD TYR 287 lone 9 96 - 10 - 1810/2.5=2, 6.9/77=2 H ALA 92 - QD TYR 87 lone 9 93 - 10 - 2.9/271=2, ~1814=2, 1810/2.5=2, ~238=1 H ALA 92 - QD TYR 287 lone 8 93 - 8 - 2.9/271=2, ~1814=1, 1810/2.5=1, ~238=1 H GLU 40 - QD TYR 287 lone 6 68 - 9 - ~275=4, 3.6/81=1 H GLU 40 - QD TYR 87 lone 6 68 - 8 - ~275=4, 3.6/81=1 H GLY 97 - QD TYR 287 lone 2 96 - 2 - H GLY 97 - QD TYR 87 lone 2 96 - 2 - Peak 76 from c13noar.peaks (4.59, 7.11, 133.31 ppm; 3.45 A): 4 out of 4 assignments used, quality = 0.94: * HA TYR 87 + QD TYR 87 OK 86 99 - 86 - 3.7=78, 3.0/256=13, 951/4.6=9, ~250=7...(7) HA TYR 87 + QD TYR 287 OK 33 99 - 33 - 3.0/1805=7, 1136/2.5=6, 3.0/256=6, 3.6/75=4...(10) HA GLU 85 + QD TYR 87 OK 23 100 - 23 - 8.1=8, 6.7/256=4, 1136/2.5=3, 3.0/80=3...(8) HA GLU 85 + QD TYR 287 OK 15 100 - 15 - 1136/2.5=2, 6.7/256=2, 252/4.6=2, 3.0/80=2...(8) Peak 77 from c13noar.peaks (4.24, 7.11, 133.31 ppm; 4.11 A): 4 out of 16 assignments used, quality = 0.53: HA GLN 89 + QD TYR 87 OK 30 100 - 30 - 8.8=10, 2421/4.6=7, 4.0/79=5, 4.0/79=5...(6) HA GLN 89 + QD TYR 287 OK 17 100 - 17 - 4.0/79=3, 4.0/79=3, 6.3/75=3, 2421/4.4=2...(8) HA VAL 84 + QD TYR 87 OK 11 100 - 11 - 3.2/82=5, 5.4/76=3, ~239=2, 6.4/80=1 HA PRO 43 + QD TYR 287 OK 10 60 - 17 - ~236=4, 2.3/80=4, ~237=3, 3.8/80=3...(6) HA PRO 43 - QD TYR 87 poor 10 60 - 17 - ~236=4, 2.3/80=4, ~237=3, 3.8/80=3...(6) HA VAL 84 - QD TYR 287 lone 8 100 - 8 - 3.2/82=3, 5.4/76=2, ~239=1 HA ARG 94 - QD TYR 87 lone 2 83 - 3 - HA ARG 94 - QD TYR 287 lone 2 83 - 3 - HA ALA 95 - QD TYR 87 lone 1 99 - 1 - HA ALA 95 - QD TYR 287 lone 1 99 - 1 - HA HIS 69 - QD TYR 287 lone 1 98 - 1 - HA HIS 69 - QD TYR 87 lone 1 98 - 1 - HB2 SER 72 - QD TYR 287 lone 1 98 - 1 - HB2 SER 72 - QD TYR 87 lone 1 98 - 1 - HB3 SER 72 - QD TYR 287 lone 1 89 - 1 - HB3 SER 72 - QD TYR 87 lone 1 89 - 1 - Peak 78 from c13noar.peaks (3.05, 7.11, 133.31 ppm; 2.95 A): 1 out of 8 assignments used, quality = 1.00: * HB3 TYR 87 + QD TYR 87 OK 100 100 - 100 - 2.5=100 HB3 TYR 87 - QD TYR 287 OK 32 100 - 33 - 1805=8, 3.0/76=4, 4.0/256=3, 250/4.6=3...(13) HB2 TYR 101 - QD TYR 287 OK 13 85 - 16 - 2561/2.2=6, ~2562=4, 3.8/85=2, 4.4/6=2 HB2 TYR 101 - QD TYR 87 OK 13 85 - 15 - 2561/2.2=6, ~2562=4, 4.4/6=2, 3.8/85=2 HB3 PHE 41 - QD TYR 287 lone 5 100 - 5 - 235/2.2=1 HB3 PHE 41 - QD TYR 87 lone 5 100 - 5 - 235/2.2=1 HE3 LYS 73 - QD TYR 287 lone 0 83 - 0 - HE3 LYS 73 - QD TYR 87 lone 0 83 - 0 - Peak 79 from c13noar.peaks (2.39, 7.11, 133.31 ppm; 4.46 A): 6 out of 8 assignments used, quality = 0.61: HG3 GLN 89 + QD TYR 87 OK 19 97 - 20 - 4.0/77=9, 8.0/75=4, 65/7.5=3, 236/2.2=2 HG2 GLN 89 + QD TYR 87 OK 19 97 - 20 - 4.0/77=9, 8.0/75=4, 65/7.5=3, 236/2.2=2 HG2 GLN 89 + QD TYR 287 OK 12 97 - 13 - 4.0/77=5, 8.0/75=2, 65/6.9=2, 236/2.2=1 HG3 GLN 89 + QD TYR 287 OK 12 97 - 13 - 4.0/77=5, 8.0/75=2, 65/6.9=2, 236/2.2=1 HB3 ASP 42 + QD TYR 287 OK 12 100 - 12 - 236/2.2=5, 6.6/80=2, 6.2/77=2, 7.3/80=1 HB3 ASP 42 + QD TYR 87 OK 12 100 - 12 - 236/2.2=5, 6.6/80=2, 6.2/77=2, 7.3/80=1 HG2 GLN 81 - QD TYR 287 lone 3 96 - 3 - HG2 GLN 81 - QD TYR 87 lone 2 96 - 2 - Peak 80 from c13noar.peaks (2.01, 7.11, 133.31 ppm; 3.93 A): 7 out of 22 assignments used, quality = 0.79: HG3 PRO 43 + QD TYR 287 OK 25 89 - 28 - ~234=9, ~233=4, 237/2.2=4, ~236=4...(8) HG3 PRO 43 + QD TYR 87 OK 25 89 - 28 - ~234=9, ~233=4, 237/2.2=4, ~236=4...(8) HB2 GLU 85 + QD TYR 87 OK 24 87 - 28 - 8.7=9, 7.3/256=5, 3.0/76=5, 8.1/76=3...(9) HB3 PRO 43 + QD TYR 287 OK 21 81 - 26 - ~234=8, ~236=4, 237/2.2=4, ~233=4...(8) HB3 PRO 43 + QD TYR 87 OK 21 81 - 26 - ~234=7, ~236=4, 237/2.2=4, ~233=4...(7) HB2 GLU 85 + QD TYR 287 OK 14 87 - 16 - 3.0/76=3, 7.3/256=2, 331/4.4=2, 2332/3.7=2...(9) HB3 GLU 90 + QD TYR 87 OK 11 90 - 12 - 5.8/77=4, 331/4.6=2, 7.6/79=1, 7.6/79=1 HB3 GLU 40 - QD TYR 287 lone 7 96 - 8 - ~275=3, 257/4.6=1 HB3 GLU 90 - QD TYR 287 lone 7 90 - 8 - 5.8/77=2, 331/4.4=1 HB3 GLU 40 - QD TYR 87 lone 7 96 - 7 - ~275=3, 257/4.5=1 HG3 ARG 78 - QD TYR 287 lone 6 76 - 9 - 1.8/81=3, ~238=1, 237/2.2=1 HG3 ARG 78 - QD TYR 87 lone 6 76 - 8 - 1.8/81=3, ~238=1, 237/2.2=1 HG3 PRO 46 - QD TYR 287 lone 5 90 - 6 - 257/4.6=4 HG3 PRO 46 - QD TYR 87 lone 5 90 - 5 - 257/4.5=4 ! HB3 GLU 91 - QD TYR 87 lone 5 71 - 7 - 3.8/75=2, 8.8/77=1 HB3 GLU 91 - QD TYR 287 lone 4 71 - 5 - 3.8/75=1 HG2 PRO 37 - QD TYR 287 lone 3 83 - 3 - HB3 PRO 37 - QD TYR 287 lone 3 76 - 3 - HB3 PRO 37 - QD TYR 87 lone 3 76 - 3 - HG2 PRO 37 - QD TYR 87 lone 2 83 - 3 - HB ILE 61 - QD TYR 87 lone 1 93 - 1 - HB ILE 61 - QD TYR 287 lone 1 93 - 1 - Peak 81 from c13noar.peaks (1.42, 7.11, 133.31 ppm; 4.15 A): 0 out of 14 assignments used, low quality = 0.30: HB3 ARG 52 - QD TYR 287 OK 17 89 - 19 - 2.9/1916=10, 238/2.2=2, 1206/2.5=2, 1205/1916=2...(6) HB3 ARG 52 - QD TYR 87 OK 17 89 - 19 - 2.9/1916=10, 238/2.2=2, 1206/2.5=2, 1205/1916=2...(6) HG2 ARG 78 - QD TYR 287 lone 7 94 - 7 - 1.8/80=1, ~237=1 HG2 ARG 78 - QD TYR 87 lone 6 94 - 7 - 1.8/80=1, ~237=1 HB2 LEU 79 - QD TYR 287 lone 4 65 - 7 - 3.1/2624=2, 238/2.2=1 HB2 LEU 79 - QD TYR 87 lone 4 65 - 6 - 3.1/2624=2, 238/2.2=1 HG2 LYS 77 - QD TYR 287 lone 4 100 - 4 - 6.9/1964=1 QB ALA 57 - QD TYR 287 lone 4 78 - 5 - 6.0/82=4 QB ALA 57 - QD TYR 87 lone 4 78 - 5 - 6.0/82=4 QB ALA 39 - QD TYR 287 lone 4 100 - 4 - HG2 LYS 77 - QD TYR 87 lone 4 100 - 4 - 6.9/1964=1 QB ALA 39 - QD TYR 87 lone 4 100 - 4 - QB ALA 55 - QD TYR 287 lone 2 98 - 2 - QB ALA 55 - QD TYR 87 lone 2 98 - 2 - Peak 82 from c13noar.peaks (0.97, 7.11, 133.31 ppm; 4.33 A): 3 out of 6 assignments used, quality = 0.49: HB2 ARG 58 + QD TYR 287 OK 23 97 - 24 - 1526/2.2=14, ~232=9 HB2 ARG 58 + QD TYR 87 OK 23 97 - 24 - 1526/2.2=14, ~232=9 QG2 VAL 84 + QD TYR 87 OK 13 83 - 16 - 8.6/256=4, 3.2/77=3, 239/2.2=3, 5.6/76=3 QG2 VAL 84 - QD TYR 287 poor 9 83 - 11 - 239/2.2=3, 3.2/77=3, 5.6/76=2, 8.6/256=2 QD1 LEU 54 - QD TYR 287 lone 2 99 - 2 - QD1 LEU 54 - QD TYR 87 lone 2 99 - 2 - Peak 83 from c13noar.peaks (3.63, 7.06, 133.30 ppm; 4.03 A): 0 out of 0 assignments used, low quality = 0.00: Peak 84 from c13noar.peaks (2.89, 7.06, 133.30 ppm; 3.11 A): 0 out of 0 assignments used, low quality = 0.00: Peak 85 from c13noar.peaks (3.96, 7.03, 133.34 ppm; 3.95 A): 4 out of 6 assignments used, quality = 0.92: HA2 GLY 49 + QD TYR 259 OK 60 98 - 61 - 1.8/86=22, 219/2.2=15, ~220=12, 2083=12...(11) * HA2 GLY 49 + QD TYR 59 OK 60 98 - 61 - 1.8/86=21, 219/2.2=15, ~220=12, 2083=12...(11) HA ILE 61 + QD TYR 259 OK 34 97 - 35 - 3.0/98=5, ~1766=4, 219/2.2=4, ~1769=3...(15) HA ILE 61 + QD TYR 59 OK 24 97 - 25 - 3.0/98=4, 219/2.2=3, 5.4/65=3, ~1766=3...(9) HB3 SER 83 - QD TYR 59 lone 1 57 - 2 - HB3 SER 83 - QD TYR 259 lone 1 57 - 2 - Peak 86 from c13noar.peaks (3.65, 7.03, 133.34 ppm; 3.50 A): 2 out of 2 assignments used, quality = 0.74: HA3 GLY 49 + QD TYR 259 OK 49 100 - 49 - 220/2.2=14, 2082=12, 1.8/85=10, ~219=8...(10) * HA3 GLY 49 + QD TYR 59 OK 48 100 - 48 - 220/2.2=14, 2082=12, 1.8/85=10, ~219=8...(10) Peak 88 from c13noar.peaks (2.92, 7.03, 133.34 ppm; 3.13 A): 6 out of 10 assignments used, quality = 0.63: HB2 CYS 53 + QD TYR 259 OK 20 99 - 20 - 1773/2.5=4, 7.0/748=2, 246/3.7=1, 7.2/1873=1...(9) HB2 CYS 53 + QD TYR 59 OK 18 99 - 19 - 1773/2.5=4, 7.0/748=2, 246/3.7=1, 7.2/1873=1...(8) HB3 ASP 62 + QD TYR 259 OK 15 97 - 15 - 1773/2.5=4, 2.9/95=2, 246/3.7=1, 6.2/85=1 HD2 ARG 58 + QD TYR 59 OK 13 65 - 21 - 7.8=6, 1773/2.5=3, 6.2/100=2, 246/3.7=2...(7) HB3 ASP 62 + QD TYR 59 OK 13 97 - 13 - 1773/2.5=4, 2.9/95=2, 246/3.7=1 HD2 ARG 58 + QD TYR 259 OK 12 65 - 18 - 1773/2.5=4, 6.2/100=2, ~1775=2, 246/3.7=2...(7) HB3 TYR 101 - QD TYR 59 lone 1 60 - 2 - HB3 ASP 74 - QD TYR 59 lone 1 76 - 2 - HB3 ASP 74 - QD TYR 259 lone 1 76 - 2 - HB3 TYR 101 - QD TYR 259 lone 1 60 - 2 - Reference assignment not found: HB2 TYR 59 - QD TYR 59 Peak 89 from c13noar.peaks (2.56, 7.03, 133.34 ppm; 3.24 A): 2 out of 12 assignments used, quality = 0.99: * HB3 TYR 59 + QD TYR 59 OK 99 99 - 100 - 2.5=100 HB3 TYR 59 + QD TYR 259 OK 58 99 - 59 - 1.8/2287=11, 2292=6, 1774/2.5=6, 2.9/65=5...(23) HB2 PHE 60 - QD TYR 259 OK 38 100 - 38 - 1774/2.5=4, 3.0/65=3, 8.9/218=3, 1700/3.7=3...(22) HB2 PHE 60 - QD TYR 59 OK 36 100 - 36 - 7.0=10, 1774/2.5=4, 3.0/65=4, 304/4.5=3...(14) HB3 ASP 44 - QD TYR 259 OK 15 100 - 15 - 7.1/2008=2, 7.1/93=2, 6.8/94=2, 2292=1...(7) HB3 ASP 44 - QD TYR 59 OK 15 100 - 15 - 7.1/2008=2, 7.1/93=2, 6.8/94=2, 2292=1...(6) HB2 HIS 69 - QD TYR 259 OK 15 100 - 15 - 4.0/297=7, 2484/2.5=2 HB2 HIS 69 - QD TYR 59 OK 14 100 - 14 - 4.0/297=7, 2484/2.5=1 HG3 GLN 81 - QD TYR 59 lone 4 100 - 4 - HG3 GLN 81 - QD TYR 259 lone 4 100 - 4 - HG2 GLU 91 - QD TYR 259 lone 1 100 - 1 - HG2 GLU 91 - QD TYR 59 lone 1 100 - 1 - Peak 90 from c13noar.peaks (1.58, 7.03, 133.34 ppm; 3.70 A): 8 out of 10 assignments used, quality = 0.86: HB2 ARG 52 + QD TYR 259 OK 39 78 - 50 - 1.8/91=10, 4.0/748=8, 1873=7, ~224=6...(14) * HB2 ARG 52 + QD TYR 59 OK 39 78 - 49 - 1.8/91=10, 4.0/748=7, 1873=7, ~224=6...(15) HG LEU 50 + QD TYR 259 OK 18 100 - 18 - 223/2.2=4, ~301=4, 7.4/86=3, 7.4/2083=3 HG LEU 50 + QD TYR 59 OK 18 100 - 18 - 223/2.2=4, ~301=4, 7.4/86=3, 7.4/2083=3 HB3 LEU 79 + QD TYR 59 OK 14 87 - 16 - 1.8/91=3, 223/2.2=2, 3.1/93=2, ~228=2...(7) HB3 LEU 79 + QD TYR 259 OK 14 87 - 16 - 1.8/91=3, 223/2.2=2, 3.1/93=2, ~228=2...(7) HB2 LEU 82 + QD TYR 59 OK 12 97 - 13 - ~2526=4, 223/2.2=2, 3.1/94=2, ~301=1 HB2 LEU 82 + QD TYR 259 OK 12 97 - 12 - ~2526=4, 223/2.2=2, 3.1/94=2, ~301=1 HG3 LYS 77 - QD TYR 59 lone 4 93 - 4 - HG3 LYS 77 - QD TYR 259 lone 4 93 - 4 - Peak 91 from c13noar.peaks (1.43, 7.03, 133.34 ppm; 3.78 A): 4 out of 14 assignments used, quality = 0.82: HB3 ARG 52 + QD TYR 259 OK 51 100 - 51 - 224/2.2=9, 1.8/90=9, 4.0/748=8, 1871=6...(17) * HB3 ARG 52 + QD TYR 59 OK 50 100 - 51 - 224/2.2=9, 1.8/90=8, 4.0/748=8, 1871=6...(18) HB2 LEU 79 + QD TYR 259 OK 15 93 - 15 - 1.8/90=3, 3.1/93=2, 224/2.2=2, ~228=2...(6) HB2 LEU 79 + QD TYR 59 OK 14 93 - 15 - 1.8/90=3, 3.1/93=2, 224/2.2=2, ~228=2...(6) QB ALA 39 - QD TYR 59 lone 7 97 - 7 - 7.4/1614=3 QB ALA 39 - QD TYR 259 lone 7 97 - 7 - 7.4/1614=3 HG2 ARG 78 - QD TYR 259 lone 5 100 - 5 - HG2 ARG 78 - QD TYR 59 lone 5 100 - 5 - HG2 LYS 77 - QD TYR 259 lone 5 98 - 5 - HG2 LYS 77 - QD TYR 59 lone 5 98 - 5 - QB ALA 55 - QD TYR 259 lone 4 100 - 5 - 8.2/88=1 QB ALA 55 - QD TYR 59 lone 4 100 - 5 - 8.2/88=1 QB ALA 92 - QD TYR 59 lone 0 68 - 1 - QB ALA 92 - QD TYR 259 lone 0 68 - 1 - Peak 92 from c13noar.peaks (1.25, 7.03, 133.34 ppm; 4.03 A): 4 out of 6 assignments used, quality = 0.97: HB3 LEU 45 + QD TYR 259 OK 65 100 - 65 - 3.1/93=13, 1.8/94=12, 3.1/2008=10, ~281=8...(20) * HB3 LEU 45 + QD TYR 59 OK 64 100 - 64 - 3.1/93=13, 1.8/94=12, 3.1/2008=10, ~281=8...(20) HG2 ARG 52 + QD TYR 259 OK 51 89 - 57 - 2.9/91=10, 4.7/748=8, 2.9/1873=8, ~224=5...(21) HG2 ARG 52 + QD TYR 59 OK 50 89 - 56 - 2.9/91=9, 4.7/748=8, 2.9/1873=8, ~224=5...(21) HB2 LEU 50 - QD TYR 259 OK 21 68 - 30 - 5.6/86=8, 5.6/2083=6, 7.7/748=3, 2.9/90=3...(8) HB2 LEU 50 - QD TYR 59 OK 20 68 - 29 - 5.6/86=8, 5.6/2083=6, 2.9/90=3, ~301=3...(8) Peak 93 from c13noar.peaks (0.60, 7.03, 133.34 ppm; 3.93 A): 2 out of 4 assignments used, quality = 0.80: QD1 LEU 45 + QD TYR 259 OK 56 93 - 60 - 228/2.2=15, 2.1/2008=11, ~281=10, 3.1/94=9...(15) QD1 LEU 45 + QD TYR 59 OK 56 93 - 60 - 228/2.2=14, 2.1/2008=11, ~281=10, 3.1/94=9...(15) QD1 LEU 79 - QD TYR 259 poor 9 60 - 15 - 228/2.2=4, 3.1/91=3, 3.1/90=2, ~223=1 QD1 LEU 79 - QD TYR 59 poor 9 60 - 15 - 228/2.2=4, 3.1/91=2, 3.1/90=2, ~223=1 Reference assignment not found: QD2 LEU 45 - QD TYR 59 Peak 94 from c13noar.peaks (0.89, 7.03, 133.34 ppm; 4.19 A): 4 out of 10 assignments used, quality = 0.90: HB2 LEU 45 + QD TYR 259 OK 62 96 - 65 - 3.1/93=14, 3.1/2008=11, 1.8/92=10, ~281=8...(19) * HB2 LEU 45 + QD TYR 59 OK 61 96 - 64 - 3.1/93=14, 3.1/2008=11, 1.8/92=10, ~281=8...(19) QD2 LEU 82 + QD TYR 59 OK 17 94 - 18 - 2526/2.2=10, 3.1/90=2, ~223=1 QD2 LEU 82 + QD TYR 259 OK 16 94 - 17 - 2526/2.2=9, 3.1/90=2, ~223=1 QD2 LEU 54 - QD TYR 59 lone 6 100 - 6 - 7.1/88=2, 476/8.9=1, 3.9/95=1 QG1 VAL 102 - QD TYR 59 lone 5 100 - 5 - 2494/86=3, 2494/2082=1 QG1 VAL 102 - QD TYR 259 lone 5 100 - 5 - 2494/86=3, 2494/2082=1 QD2 LEU 54 - QD TYR 259 lone 5 100 - 5 - 7.1/88=2, 3.9/95=1 QG2 VAL 102 - QD TYR 59 lone 1 97 - 1 - QG2 VAL 102 - QD TYR 259 lone 1 97 - 1 - Peak 95 from c13noar.peaks (4.11, 7.03, 133.34 ppm; 4.56 A): 6 out of 20 assignments used, quality = 0.68: HA ASP 62 + QD TYR 259 OK 28 87 - 32 - 2.9/88=7, 5.4/85=4, ~1773=4, ~881=4...(11) HA ASP 62 + QD TYR 59 OK 23 87 - 27 - 2.9/88=6, ~1773=3, ~881=3, 5.4/85=3...(9) HA2 GLY 47 + QD TYR 259 OK 17 60 - 28 - ~2554=5, 8.1/86=5, 8.1/2083=4, 8.4/2008=4...(9) HA2 GLY 47 + QD TYR 59 OK 15 60 - 26 - ~2554=5, 8.1/86=4, 8.1/2083=4, 8.4/2008=4...(8) HA LYS 80 + QD TYR 59 OK 11 90 - 12 - 219/7.4=4, 5.8/91=2, 5.8/90=2, 5.9/93=1 HA LYS 80 + QD TYR 259 OK 10 90 - 11 - 219/7.5=4, 5.8/91=2, 5.8/90=2, 5.9/93=1 HA LEU 54 - QD TYR 259 poor 9 81 - 11 - 6.1/88=4, 8.7/1873=2, 8.7/1871=2 HA LEU 54 - QD TYR 59 poor 9 81 - 11 - 6.1/88=4, 8.7/1873=2, 8.7/1871=2 HA ARG 78 - QD TYR 59 lone 8 96 - 8 - 3.0/98=1, 6.6/91=1, 6.6/90=1, 6.6/93=1 HA ARG 78 - QD TYR 259 lone 8 96 - 8 - 3.0/98=1, 6.6/91=1, 6.6/90=1, 6.6/93=1 HA ALA 55 - QD TYR 59 lone 4 73 - 6 - 8.6/88=1, 2.1/91=1 HA ALA 55 - QD TYR 259 lone 4 73 - 6 - 8.6/88=2, 2.1/91=1 HA HIS 75 - QD TYR 259 lone 3 100 - 3 - HA HIS 75 - QD TYR 59 lone 3 100 - 3 - HB THR 64 - QD TYR 259 lone 3 83 - 3 - HB THR 64 - QD TYR 59 lone 3 83 - 3 - HB THR 68 - QD TYR 259 lone 2 83 - 2 - HB THR 68 - QD TYR 59 lone 2 83 - 2 - HA GLU 91 - QD TYR 59 lone 1 60 - 2 - HA GLU 91 - QD TYR 259 lone 1 60 - 2 - Peak 98 from c13noar.peaks (1.97, 7.03, 133.34 ppm; 4.75 A): 6 out of 14 assignments used, quality = 0.88: HB ILE 61 + QD TYR 259 OK 45 85 - 53 - 1766/2.5=10, 1769/2.5=8, 3.0/85=7, 325/4.9=5...(20) HB ILE 61 + QD TYR 59 OK 36 85 - 42 - 1766/2.5=7, 1769/2.5=6, 325/4.5=5, 3.0/85=5...(14) HG3 PRO 46 + QD TYR 259 OK 31 58 - 54 - ~1771=9, 6.7/2008=7, 6.7/93=7, ~1770=6...(14) HG3 PRO 46 + QD TYR 59 OK 31 58 - 53 - ~1771=8, 6.7/2008=7, 6.7/93=7, ~1770=6...(14) HB3 GLU 40 + QD TYR 259 OK 16 81 - 20 - 6.2/1614=9, 2353/4.9=4, 1766/2.5=2, 1769/2.5=2 HB3 GLU 40 + QD TYR 59 OK 15 81 - 19 - 6.2/1614=9, 2353/4.5=4, 1766/2.5=2, 1769/2.5=2 HB3 ARG 78 - QD TYR 259 poor 10 93 - 10 - 3.0/95=2, 3.0/91=1, 7.0/91=1, 7.0/90=1 HB3 ARG 78 - QD TYR 59 poor 9 93 - 10 - 3.0/95=2, 3.0/91=1, 7.0/91=1, 7.0/90=1 HB3 PRO 37 - QD TYR 259 lone 7 97 - 7 - 2355/4.9=2, 1766/2.5=1, 1769/2.5=1 HB3 PRO 37 - QD TYR 59 lone 6 97 - 6 - 2355/4.5=2, 1766/2.5=1 HG2 PRO 43 - QD TYR 59 lone 3 60 - 5 - 8.9/1614=4 HG2 PRO 43 - QD TYR 259 lone 3 60 - 5 - 8.9/1614=4 HB2 LYS 73 - QD TYR 259 lone 1 71 - 1 - HB2 LYS 73 - QD TYR 59 lone 1 71 - 1 - Peak 99 from c13noar.peaks (6.71, 7.03, 133.34 ppm; 2.50 A): 4 out of 4 assignments used, quality = 0.90: * QE TYR 59 + QD TYR 59 OK 83 83 - 100 - 2.2=100 QE TYR 59 + QD TYR 259 OK 25 83 - 30 - 218=9, 4.4/2287=3, ~2287=3, ~218=2...(10) QE PHE 60 + QD TYR 259 OK 14 92 - 16 - 2294/2.5=2, 154/2.5=2, 820/4.6=1, 147/7.1=1...(6) QE PHE 60 + QD TYR 59 OK 11 92 - 12 - 820/4.5=2, 2294/2.5=1, 154/2.5=1 Peak 100 from c13noar.peaks (8.34, 7.03, 133.34 ppm; 3.91 A): 2 out of 6 assignments used, quality = 0.94: * H TYR 59 + QD TYR 59 OK 83 100 - 83 - 4.5=66, 2291/2.5=15, 2293/2.5=12, 820/2.2=8...(16) H TYR 59 + QD TYR 259 OK 65 100 - 65 - 815=13, 2291/2.5=11, 4.0/2287=9, 2293/2.5=8...(26) H SER 63 - QD TYR 259 OK 18 99 - 18 - 4.4/88=4, 3.6/95=4, 2293/2.5=2, 2291/2.5=2...(6) HE1 HIS 69 - QD TYR 259 OK 17 97 - 17 - 4.2/297=10, 2291/2.5=2, 2293/2.5=2 HE1 HIS 69 - QD TYR 59 OK 16 97 - 17 - 4.2/297=10, 2291/2.5=2, 2293/2.5=1 H SER 63 - QD TYR 59 OK 15 99 - 15 - 4.4/88=3, 3.6/95=3, 2293/2.5=2, 2291/2.5=2 Peak 101 from c13noar.peaks (6.75, 7.08, 132.29 ppm; 2.91 A): 2 out of 2 assignments used, quality = 0.95: * QE PHE 60 + QD PHE 60 OK 89 89 - 100 - 2.2=100 QE PHE 60 + QD PHE 260 OK 52 89 - 59 - 147=14, 2.2/102=6, ~147=5, 4.4/1741=5...(23) Peak 102 from c13noar.peaks (5.90, 7.08, 132.29 ppm; 4.30 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 60 + QD PHE 60 OK 98 98 - 100 - 3.8=100 HZ PHE 60 + QD PHE 260 OK 58 98 - 59 - 2.2/147=18, 150/2.2=13, 5.8/1741=8, 5.8/2273=8...(15) Peak 104 from c13noar.peaks (4.72, 7.08, 132.29 ppm; 4.01 A): 4 out of 6 assignments used, quality = 1.00: * HA PHE 60 + QD PHE 60 OK 100 100 - 100 - 3.7=100 HA PHE 60 + QD PHE 260 OK 79 100 - 79 - 3.0/315=15, 3.0/1741=14, 3.0/2273=14, 3.6/994=11...(32) HA TYR 59 + QD PHE 60 OK 66 100 - 66 - 6.2=26, 3.6/315=14, 1396/2.5=6, 1697/2.5=6...(20) HA TYR 59 + QD PHE 260 OK 64 100 - 64 - 3.6/315=13, 5.7/1741=7, 5.7/2273=7, 1396/2.5=6...(28) HA ASN 38 - QD PHE 260 OK 19 95 - 20 - 3.0/2558=5, 3.0/2559=3, 1697/2.5=1, 1700/2.5=1...(7) HA ASN 38 - QD PHE 60 OK 18 95 - 19 - 3.0/2558=4, 3.0/2559=3, 1697/2.5=1, 1700/2.5=1...(6) Peak 105 from c13noar.peaks (3.25, 7.08, 132.29 ppm; 4.28 A): 0 out of 4 assignments used, low quality = 0.25: HB3 CYS 56 - QD PHE 260 OK 16 99 - 16 - 2010/6.4=5, 2342/8.8=2, 2023/7.0=2, 2023/8.8=1...(7) HB3 CYS 56 - QD PHE 60 OK 11 99 - 11 - 2010/6.6=4, 2023/6.5=2, 2021/7.1=1 HD3 ARG 71 - QD PHE 260 lone 1 92 - 2 - HD3 ARG 71 - QD PHE 60 lone 1 92 - 1 - Peak 106 from c13noar.peaks (3.09, 7.08, 132.29 ppm; 3.36 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PHE 60 + QD PHE 60 OK 100 100 - 100 - 2.5=100 HB3 PHE 60 + QD PHE 260 OK 79 100 - 79 - 1741=13, 1.8/2273=12, 1698/2.5=10, 3.9/315=8...(29) HB2 TYR 101 - QD PHE 260 poor 9 68 - 13 - 1.8/2558=4, 3.8/85=3, 4.4/6=2 HB2 TYR 101 - QD PHE 60 poor 9 68 - 13 - 1.8/2558=4, 3.8/85=3, 4.4/6=2 HB3 PHE 70 - QD PHE 260 lone 5 81 - 6 - ~270=1 HB3 PHE 70 - QD PHE 60 lone 5 81 - 6 - ~270=1 HE3 LYS 73 - QD PHE 260 lone 1 71 - 2 - HE3 LYS 73 - QD PHE 60 lone 1 71 - 2 - Peak 107 from c13noar.peaks (2.90, 7.08, 132.29 ppm; 3.66 A): 8 out of 10 assignments used, quality = 0.91: * HB3 ASN 65 + QD PHE 60 OK 40 83 - 49 - 2558=12, 1.8/2559=12, 3.9/116=10, 6.6/113=4...(15) HB3 ASN 65 + QD PHE 260 OK 40 83 - 48 - 2558=11, 1.8/2559=11, 3.9/116=10, 6.6/113=4...(15) HB2 CYS 53 + QD PHE 260 OK 23 60 - 38 - 4.0/763=9, ~2246=9, ~153=5, 2242/2.2=5...(7) HB2 CYS 53 + QD PHE 60 OK 22 60 - 37 - 4.0/763=9, ~2246=9, ~153=5, 2242/2.2=5...(7) HB2 ASN 38 + QD PHE 260 OK 20 98 - 20 - 2558=6, 1.8/2559=3, ~153=2, 3.0/104=1...(7) HB2 ASN 38 + QD PHE 60 OK 19 98 - 19 - 2558=6, 1.8/2559=3, ~153=1, 3.0/104=1...(7) HB3 TYR 101 + QD PHE 260 OK 19 99 - 19 - 2558=6, 3.8/85=4, 4.4/6=3, 1.8/106=2 HB3 TYR 101 + QD PHE 60 OK 19 99 - 19 - 2558=6, 3.8/85=4, 4.4/6=3, 1.8/106=2 HB3 ASP 74 - QD PHE 260 lone 6 100 - 6 - 1832/4.3=1 HB3 ASP 74 - QD PHE 60 lone 6 100 - 5 - Peak 108 from c13noar.peaks (2.72, 7.08, 132.29 ppm; 3.64 A): 6 out of 6 assignments used, quality = 0.83: * HB2 ASN 65 + QD PHE 60 OK 40 96 - 42 - 3.9/116=10, 1.8/2558=10, 2559=8, 1699/2.5=6...(12) HB2 ASN 65 + QD PHE 260 OK 40 96 - 41 - 3.9/116=10, 1.8/2558=9, 2559=8, 1699/2.5=6...(13) HB2 ASP 44 + QD PHE 260 OK 18 92 - 19 - 1822/6.4=4, 1699/2.5=3, 1827/4.3=3, 541/2.5=2 HB2 ASP 44 + QD PHE 60 OK 17 92 - 18 - 1699/2.5=3, 1822/6.6=3, 1827/4.5=3, 541/2.5=2 HB3 HIS 51 + QD PHE 260 OK 16 78 - 21 - 5.8/300=5, 821/6.4=4, 1699/2.5=3, 7.5/763=3...(6) HB3 HIS 51 + QD PHE 60 OK 16 78 - 20 - 5.8/300=5, 821/6.6=3, 1699/2.5=3, 7.5/763=3...(6) Peak 109 from c13noar.peaks (2.56, 7.08, 132.29 ppm; 3.38 A): 4 out of 12 assignments used, quality = 1.00: * HB2 PHE 60 + QD PHE 60 OK 100 100 - 100 - 2.5=100 HB2 PHE 60 + QD PHE 260 OK 80 100 - 80 - 1.8/106=14, 2273=14, 1698/2.5=10, 3.9/315=8...(30) HB3 TYR 59 + QD PHE 260 OK 50 99 - 51 - 4.1/315=8, 2.9/104=4, 1398/2.5=4, 154/2.2=4...(28) HB3 TYR 59 + QD PHE 60 OK 48 99 - 49 - 6.9=12, 4.1/315=9, 2.9/104=4, 1398/2.5=4...(17) HB2 HIS 69 - QD PHE 260 OK 22 100 - 22 - 1946/2.2=6, ~1942=6, 188/3.8=2, 1398/2.5=2...(6) HB2 HIS 69 - QD PHE 60 OK 21 100 - 21 - 1946/2.2=6, ~1942=6, 188/3.8=2, 1398/2.5=2 HB3 ASP 44 - QD PHE 260 OK 15 100 - 15 - 1.8/108=4, ~1699=2, 1398/2.5=1, 154/2.2=1 HB3 ASP 44 - QD PHE 60 OK 14 100 - 14 - 1.8/108=4, ~1699=2, 1398/2.5=1 HG3 GLN 81 - QD PHE 260 lone 7 100 - 7 - ~146=3 HG3 GLN 81 - QD PHE 60 lone 7 100 - 7 - ~146=3 HG2 GLU 91 - QD PHE 260 lone 1 100 - 1 - HG2 GLU 91 - QD PHE 60 lone 1 100 - 1 - Peak 110 from c13noar.peaks (1.87, 7.08, 132.29 ppm; 4.42 A): 2 out of 22 assignments used, quality = 0.94: HB3 LEU 66 + QD PHE 260 OK 75 100 - 76 - 3.1/113=20, 3.0/2640=15, 1.8/112=12, ~158=11...(20) * HB3 LEU 66 + QD PHE 60 OK 75 100 - 76 - 3.1/113=20, 3.0/2640=15, 1.8/112=12, ~158=10...(20) HB3 LEU 54 - QD PHE 260 OK 13 95 - 14 - 7.5/763=5, 3.1/112=2, ~277=2, 1122/113=1...(6) HB3 LEU 54 - QD PHE 60 OK 12 95 - 13 - 7.5/763=5, ~277=2, 3.1/112=1, 1122/113=1...(6) HB3 LYS 67 - QD PHE 60 OK 12 73 - 16 - 7.0/113=6, 8.1/2640=4, 7.2/112=3, ~2189=2 HB3 LYS 67 - QD PHE 260 OK 12 73 - 16 - 7.0/113=6, 8.1/2640=4, 7.2/112=3, ~2189=2 HB VAL 102 - QD PHE 60 lone 8 85 - 10 - 3.9/6=5, 7.6/85=2, 6.6/2558=2 HB VAL 102 - QD PHE 260 lone 8 85 - 10 - 3.9/6=5, 7.6/85=2, 6.6/2558=2 HB3 ARG 71 - QD PHE 260 lone 4 99 - 4 - 3.7/105=1 HB3 ARG 71 - QD PHE 60 lone 4 99 - 4 - 3.7/105=1 HB3 ARG 94 - QD PHE 60 lone 2 100 - 2 - HB3 ARG 94 - QD PHE 260 lone 2 100 - 2 - HG3 ARG 71 - QD PHE 260 lone 2 68 - 3 - 2.8/105=2 HG3 ARG 71 - QD PHE 60 lone 2 68 - 3 - 2.8/105=2 HB3 HIS 75 - QD PHE 260 lone 2 87 - 2 - HB3 HIS 75 - QD PHE 60 lone 2 87 - 2 - HB2 GLU 40 - QD PHE 260 lone 1 68 - 2 - HB2 GLU 40 - QD PHE 60 lone 1 68 - 2 - HB2 ARG 78 - QD PHE 260 lone 1 83 - 1 - HB2 ARG 78 - QD PHE 60 lone 1 83 - 1 - HB3 LYS 76 - QD PHE 60 lone 1 60 - 1 - HB3 LYS 76 - QD PHE 260 lone 1 60 - 1 - Peak 111 from c13noar.peaks (1.32, 7.08, 132.29 ppm; 4.37 A): 4 out of 10 assignments used, quality = 0.98: HG13 ILE 61 + QD PHE 260 OK 70 99 - 71 - 4.5/994=10, 1590/4.5=9, 5.4/888=8, ~2635=7...(23) HG13 ILE 61 + QD PHE 60 OK 65 99 - 66 - 7.1=23, 4.5/994=12, 5.4/888=8, ~2635=7...(16) HB3 ARG 58 + QD PHE 260 OK 57 95 - 60 - ~277=12, ~2475=11, 1523/2.2=11, 1529/3.8=7...(24) HB3 ARG 58 + QD PHE 60 OK 50 95 - 53 - ~277=11, ~2475=11, 1523/2.2=11, 2476/3.8=7...(16) HB3 LEU 50 - QD PHE 260 OK 23 100 - 23 - 276/2.2=4, 1666/4.5=3, 8.9/300=3, 3.1/114=2...(8) HB3 LEU 50 - QD PHE 60 OK 23 100 - 23 - 276/2.2=4, 1666/4.7=3, 8.9/300=3, 3.1/114=2...(8) HG LEU 45 - QD PHE 260 OK 22 99 - 22 - 276/2.2=4, ~2003=3, 822/6.7=3, ~2670=2...(7) HG LEU 45 - QD PHE 60 OK 21 99 - 21 - 276/2.2=4, ~2003=3, 822/6.9=3, ~2670=2...(7) HG2 ARG 94 - QD PHE 260 lone 7 87 - 8 - HG2 ARG 94 - QD PHE 60 lone 7 87 - 8 - Peak 112 from c13noar.peaks (1.00, 7.08, 132.29 ppm; 3.94 A): 4 out of 6 assignments used, quality = 0.92: HB2 LEU 66 + QD PHE 260 OK 56 81 - 70 - 3.1/113=17, 3.0/2640=12, 1.8/110=10, ~158=8...(22) * HB2 LEU 66 + QD PHE 60 OK 56 81 - 70 - 3.1/113=17, 3.0/2640=12, 1.8/110=10, ~158=8...(22) QG2 ILE 61 + QD PHE 260 OK 36 60 - 60 - 4.0/994=9, 4.4/888=8, 453/4.5=5, 2635/2.5=5...(26) QG2 ILE 61 + QD PHE 60 OK 36 60 - 59 - 6.7=21, 4.0/994=11, 4.4/888=8, 2635/2.5=5...(17) QD1 LEU 54 - QD PHE 260 poor 10 76 - 13 - 7.2/763=4, 8.4/105=3, 8.9/300=2, 3.1/110=1 QD1 LEU 54 - QD PHE 60 poor 9 76 - 11 - 7.2/763=4, 8.9/300=2, 8.4/105=2, 3.1/110=1 Peak 113 from c13noar.peaks (0.28, 7.08, 132.29 ppm; 3.36 A): 2 out of 2 assignments used, quality = 0.87: QD1 LEU 66 + QD PHE 260 OK 64 100 - 64 - 1908=18, 158/2.2=14, 2.1/2640=9, 1878/2.5=7...(20) * QD1 LEU 66 + QD PHE 60 OK 63 100 - 63 - 1908=19, 158/2.2=13, 2.1/2640=9, 1878/2.5=7...(20) Peak 114 from c13noar.peaks (0.94, 7.08, 132.29 ppm; 4.23 A): 4 out of 12 assignments used, quality = 1.00: HG LEU 66 + QD PHE 260 OK 83 99 - 84 - 2.1/113=22, 2640=16, ~158=13, ~1907=12...(28) * HG LEU 66 + QD PHE 60 OK 83 99 - 83 - 2.1/113=22, 2640=16, ~158=13, ~1907=12...(29) QD1 ILE 61 + QD PHE 260 OK 72 100 - 72 - 4.6/994=9, 5.5/888=7, 2.1/111=7, ~2635=7...(26) QD1 ILE 61 + QD PHE 60 OK 70 100 - 70 - 6.5=27, 4.6/994=11, 5.5/888=7, 2.1/111=7...(18) HB2 ARG 58 - QD PHE 260 OK 41 81 - 51 - ~1523=10, 2475/2.2=9, 1530/3.8=6, 1.8/111=6...(19) HB2 ARG 58 - QD PHE 60 OK 35 81 - 43 - ~1523=10, 2475/2.2=9, 1530/3.8=6, 1.8/111=5...(10) QD1 LEU 50 - QD PHE 260 OK 22 99 - 22 - 8.7/300=3, ~276=3, 157/2.2=3, 3.1/111=2...(8) QD1 LEU 50 - QD PHE 60 OK 22 99 - 22 - 8.7/300=3, ~276=3, 157/2.2=3, 3.1/111=2...(8) QG2 VAL 84 - QD PHE 260 lone 4 96 - 4 - QG2 VAL 84 - QD PHE 60 lone 4 96 - 4 - QD2 LEU 82 - QD PHE 60 lone 2 51 - 4 - 2526/2.2=1 QD2 LEU 82 - QD PHE 260 lone 2 51 - 4 - 2526/2.2=1 Peak 115 from c13noar.peaks (8.55, 7.08, 132.29 ppm; 3.92 A): 4 out of 4 assignments used, quality = 0.82: * H PHE 60 + QD PHE 60 OK 45 57 - 79 - 4.5=66, 4.6/994=9, 319/2.2=8, 304/2.5=5...(12) H PHE 60 + QD PHE 260 OK 38 57 - 66 - 315=13, 3.9/1741=11, 3.9/2273=11, 4.6/994=8...(23) H GLN 89 + QD PHE 260 OK 28 99 - 28 - 2271/2.5=12, 2277/2.5=11, 66/6.2=4, 2271/1741=2 H GLN 89 + QD PHE 60 OK 28 99 - 28 - 2271/2.5=11, 2277/2.5=11, 66/6.0=4, 2271/1741=2 Peak 116 from c13noar.peaks (8.75, 7.08, 132.29 ppm; 3.99 A): 0 out of 2 assignments used, low quality = 0.35: ! H ASN 65 - QD PHE 60 OK 20 65 - 30 - 3.9/2559=9, 3.9/2558=7, 7.5/113=4, 8.4/2640=3...(7) H ASN 65 - QD PHE 260 OK 19 65 - 29 - 3.9/2559=9, 3.9/2558=7, 7.5/113=4, 8.4/2640=3...(7) Peak 117 from c13noar.peaks (7.29, 7.16, 132.08 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.99: * QE PHE 41 + QD PHE 41 OK 99 99 - 100 - 2.2=100 HZ PHE 41 - QD PHE 41 OK 32 100 - 32 - 3.8=25, ~128=3, 1616/2.4=2, ~1616=2 QE PHE 41 - QD PHE 241 OK 20 99 - 21 - 280=8, 128/2.5=3, 4.4/1615=2, ~1615=2...(6) HZ PHE 41 - QD PHE 241 OK 10 100 - 10 - 2.2/280=4, ~128=2, 1616/2.5=1, 5.8/1615=1 H LEU 50 - QD PHE 41 lone 9 100 - 9 - 4.5/2510=2, 4.5/2507=2, 3.5/120=2, 1616/2.4=1 H LEU 50 - QD PHE 241 lone 9 100 - 9 - 4.5/2510=2, 4.5/2507=2, 3.5/120=1, 1616/2.5=1 Peak 118 from c13noar.peaks (4.43, 7.16, 132.08 ppm; 3.90 A): 6 out of 12 assignments used, quality = 0.92: * HA PHE 41 + QD PHE 41 OK 70 70 - 100 - 3.7=100 HA PHE 41 + QD PHE 241 OK 35 70 - 50 - 3.0/1615=11, 3.6/505=7, 1063/2.5=6, ~930=6...(17) HA PRO 37 + QD PHE 41 OK 26 100 - 26 - ~129=7, 2.3/123=6, 2.3/124=4, 404/6.8=3...(8) HA PRO 37 + QD PHE 241 OK 19 100 - 19 - ~129=5, 2.3/123=5, 2.3/124=3, 404/7.9=2...(6) HA ARG 71 + QD PHE 41 OK 15 100 - 15 - ~2512=8, 5.3/2455=3, 1063/2.4=1 HA ARG 71 + QD PHE 241 OK 14 100 - 14 - ~2512=8, 5.3/2455=3, 1063/2.5=1 HB3 SER 100 - QD PHE 41 lone 7 99 - 7 - HB3 SER 100 - QD PHE 241 lone 6 99 - 6 - HA PRO 86 - QD PHE 41 lone 1 70 - 2 - HA PRO 86 - QD PHE 241 lone 1 70 - 2 - HA SER 83 - QD PHE 41 lone 1 75 - 1 - HA SER 83 - QD PHE 241 lone 1 75 - 1 - Peak 119 from c13noar.peaks (4.27, 7.16, 132.08 ppm; 4.29 A): 4 out of 10 assignments used, quality = 0.95: HA PRO 43 + QD PHE 41 OK 65 99 - 66 - 7.7=17, 127/2.2=15, 142/3.8=9, 1612/2.4=9...(15) HA PRO 43 + QD PHE 241 OK 56 99 - 56 - 127/2.2=14, 142/3.8=9, 1612/2.5=8, 3.6/120=7...(16) HA GLU 40 + QD PHE 41 OK 51 80 - 64 - 6.2=33, 931/4.5=14, ~1618=9, 3.0/124=8...(11) HA GLU 40 + QD PHE 241 OK 31 80 - 39 - 5.6/1615=6, 3.6/935=6, 3.0/124=4, ~1618=4...(14) HA VAL 102 - QD PHE 41 lone 7 94 - 7 - 1612/2.4=1 HA VAL 102 - QD PHE 241 lone 7 94 - 7 - HA HIS 69 - QD PHE 41 lone 7 70 - 9 - 5.3/2455=4, 1612/2.4=2 HA HIS 69 - QD PHE 241 lone 7 70 - 9 - 5.3/2455=4, 1612/2.5=2 HA LEU 82 - QD PHE 41 lone 5 88 - 5 - HA LEU 82 - QD PHE 241 lone 4 88 - 5 - Reference assignment not found: HA ALA 39 - QD PHE 41 Peak 120 from c13noar.peaks (3.66, 7.16, 132.08 ppm; 4.35 A): 4 out of 4 assignments used, quality = 0.88: HD3 PRO 43 + QD PHE 41 OK 53 86 - 61 - 6.8=26, 4.8/505=10, 2437/6.0=9, 3.6/119=8...(14) HD3 PRO 43 + QD PHE 241 OK 40 86 - 46 - 3.6/119=6, 4.8/505=6, 3.0/123=6, 1561/4.5=5...(16) HA3 GLY 49 + QD PHE 41 OK 34 98 - 35 - 5.3/121=8, 6.4/321=6, 6.4/2510=6, 2081/2.2=5...(10) HA3 GLY 49 + QD PHE 241 OK 33 98 - 34 - 5.3/121=8, 6.4/321=6, 6.4/2510=6, 2081/2.2=5...(9) Peak 121 from c13noar.peaks (3.57, 7.16, 132.08 ppm; 4.25 A): 0 out of 4 assignments used, low quality = 0.42: HA2 GLY 48 - QD PHE 241 OK 24 94 - 26 - 1560/4.5=9, 2659/2.2=4, 5.3/120=4, 8.5/321=3...(7) HA2 GLY 48 - QD PHE 41 OK 23 94 - 25 - 1560/4.6=8, 2659/2.2=4, 5.3/120=4, 8.5/321=3...(7) HA2 GLY 99 - QD PHE 241 lone 4 99 - 4 - 503/4.5=2 HA2 GLY 99 - QD PHE 41 lone 4 99 - 4 - 503/4.6=2 Peak 122 from c13noar.peaks (3.05, 7.16, 132.08 ppm; 3.19 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PHE 41 + QD PHE 41 OK 100 100 - 100 - 2.4=100 HB3 PHE 41 + QD PHE 241 OK 51 100 - 51 - 1615=13, 128/2.2=7, 930/4.5=5, 500/4.5=4...(17) HB3 TYR 87 - QD PHE 41 lone 4 98 - 4 - HB3 TYR 87 - QD PHE 241 lone 4 98 - 4 - HB2 TYR 101 - QD PHE 41 lone 2 93 - 2 - HB2 TYR 101 - QD PHE 241 lone 2 93 - 2 - HE3 LYS 73 - QD PHE 241 lone 1 91 - 1 - HE3 LYS 73 - QD PHE 41 lone 1 91 - 1 - Peak 123 from c13noar.peaks (2.32, 7.16, 132.08 ppm; 4.37 A): 5 out of 8 assignments used, quality = 0.86: HB2 PRO 43 + QD PHE 41 OK 41 68 - 61 - 8.4=14, 3.0/120=10, ~127=10, 2.3/119=10...(11) HB2 PRO 37 + QD PHE 41 OK 41 100 - 41 - 129/2.2=13, 630/6.8=6, 1.8/124=6, 2.3/118=5...(12) HB2 PRO 43 + QD PHE 241 OK 36 68 - 54 - ~127=10, 2.3/119=8, 2662/2.2=8, 3.0/120=8...(14) HB2 PRO 37 + QD PHE 241 OK 30 100 - 31 - 129/2.2=9, 1.8/124=5, 2.3/118=4, 630/7.9=4...(10) HG2 GLU 93 + QD PHE 241 OK 10 82 - 12 - 276/6.2=4, 129/2.2=3, 571/6.7=2 HG3 GLU 85 - QD PHE 41 lone 10 100 - 10 - 129/2.2=3, 276/6.2=1, 1537/6.8=1, 145/3.8=1 HG2 GLU 93 - QD PHE 41 poor 10 82 - 12 - 129/2.2=3, 276/6.2=3, 571/6.6=1 HG3 GLU 85 - QD PHE 241 lone 9 100 - 9 - 129/2.2=3, 276/6.2=1 Peak 124 from c13noar.peaks (1.99, 7.16, 132.08 ppm; 4.49 A): 6 out of 10 assignments used, quality = 0.90: HB3 GLU 40 + QD PHE 41 OK 52 98 - 53 - 6.6=31, 934/4.5=12, 3.0/119=7, 277/7.1=5...(6) HB3 PRO 37 + QD PHE 41 OK 31 100 - 31 - ~129=10, 1.8/123=9, 2.3/118=5, 934/4.5=2...(9) HB3 GLU 40 + QD PHE 241 OK 30 98 - 31 - 6.2/1615=6, 4.6/935=5, 934/4.5=5, 3.0/119=4...(10) HB ILE 61 + QD PHE 241 OK 25 99 - 25 - 2.1/1573=5, 3.2/125=5, 3.0/1585=4, 3.0/1589=4...(6) HB ILE 61 + QD PHE 41 OK 24 99 - 25 - 2.1/1573=5, 3.2/125=5, 3.0/1585=4, 3.0/1589=4...(6) HB3 PRO 37 + QD PHE 241 OK 24 100 - 24 - ~129=7, 1.8/123=7, 2.3/118=4, 934/4.5=2...(7) HG3 PRO 46 - QD PHE 241 lone 4 72 - 6 - 8.9/121=3, 934/4.5=1 HG3 PRO 46 - QD PHE 41 lone 4 72 - 6 - 8.9/121=3, 934/4.5=1 HB3 ARG 78 - QD PHE 241 lone 1 65 - 2 - HB3 ARG 78 - QD PHE 41 lone 1 65 - 2 - Peak 125 from c13noar.peaks (0.94, 7.16, 132.08 ppm; 3.90 A): 4 out of 12 assignments used, quality = 0.92: QD1 LEU 50 + QD PHE 241 OK 61 100 - 61 - 2510=16, 2.1/2507=11, 2107/2.5=10, ~1611=9...(16) * QD1 LEU 50 + QD PHE 41 OK 60 100 - 61 - 2510=16, 2.1/2507=11, 2107/2.4=10, ~1611=9...(15) QD1 ILE 61 + QD PHE 241 OK 27 100 - 27 - 2158=5, 2.1/1585=4, 3.1/1573=3, 279/2.2=3...(8) QD1 ILE 61 + QD PHE 41 OK 26 100 - 26 - 2158=5, 2.1/1585=4, 3.1/1573=3, 279/2.2=3...(8) HG LEU 66 - QD PHE 241 lone 8 100 - 8 - 2648/2.2=2, 2648/3.8=2, 1610/2.5=1 HG LEU 66 - QD PHE 41 lone 8 100 - 8 - 2648/2.2=2, 2648/3.8=2, 1610/2.4=1 QG2 VAL 84 - QD PHE 41 lone 4 90 - 4 - QG2 VAL 84 - QD PHE 241 lone 4 90 - 4 - HB2 ARG 58 - QD PHE 241 lone 3 70 - 4 - 1610/2.5=1 HB2 ARG 58 - QD PHE 41 lone 3 70 - 4 - 1610/2.4=1 QD2 LEU 82 - QD PHE 41 lone 1 60 - 1 - QD2 LEU 82 - QD PHE 241 lone 1 60 - 1 - Peak 126 from c13noar.peaks (6.74, 7.30, 131.81 ppm; 4.37 A): 0 out of 2 assignments used, low quality = 0.37: QE PHE 60 - QE PHE 41 OK 20 95 - 22 - 149=8, 149/2.2=8, 151/4.4=1, 7.5/279=1 QE PHE 60 - QE PHE 241 OK 20 95 - 22 - 149=8, 149/2.2=8, 151/4.4=1, 7.5/279=1 Peak 127 from c13noar.peaks (4.26, 7.30, 131.81 ppm; 4.07 A): 2 out of 12 assignments used, quality = 0.75: HA PRO 43 + QE PHE 41 OK 51 99 - 51 - 142/2.2=11, 119/2.2=8, 2041=7, 2.3/2662=7...(12) HA PRO 43 + QE PHE 241 OK 49 99 - 50 - 142/2.2=10, 2041=7, 119/2.2=7, 2.3/2662=7...(13) HA HIS 69 - QE PHE 241 lone 3 93 - 4 - 1612/4.4=1 HA HIS 69 - QE PHE 41 lone 3 93 - 4 - 1612/4.4=1 HA VAL 102 - QE PHE 41 lone 3 73 - 4 - HA VAL 102 - QE PHE 241 lone 3 73 - 4 - HA VAL 84 - QE PHE 41 lone 2 81 - 3 - HA VAL 84 - QE PHE 241 lone 2 81 - 3 - HA LEU 82 - QE PHE 41 lone 2 63 - 3 - HA LEU 82 - QE PHE 241 lone 2 63 - 3 - HA GLN 89 - QE PHE 41 lone 1 63 - 1 - HA GLN 89 - QE PHE 241 lone 1 63 - 1 - Reference assignment not found: HA ALA 39 - QE PHE 41 Peak 128 from c13noar.peaks (3.05, 7.30, 131.81 ppm; 3.93 A): 2 out of 8 assignments used, quality = 0.87: * HB3 PHE 41 + QE PHE 41 OK 78 100 - 78 - 4.4=70, 930/6.5=6, 1616/2.2=6, 500/6.7=5...(6) HB3 PHE 41 + QE PHE 241 OK 41 100 - 41 - 122/2.2=13, 2.4/280=8, 1616=6, 500/6.3=4...(10) HB3 TYR 87 - QE PHE 41 lone 4 100 - 4 - HB3 TYR 87 - QE PHE 241 lone 3 100 - 3 - HB2 TYR 101 - QE PHE 241 lone 3 85 - 3 - ~144=1 HB2 TYR 101 - QE PHE 41 lone 3 85 - 3 - ~144=1 HE3 LYS 73 - QE PHE 241 lone 1 83 - 1 - HE3 LYS 73 - QE PHE 41 lone 1 83 - 1 - Peak 129 from c13noar.peaks (2.31, 7.30, 131.81 ppm; 4.32 A): 0 out of 6 assignments used, low quality = 0.37: HB2 PRO 37 - QE PHE 41 OK 24 99 - 25 - 123/2.2=7, 145/2.2=4, ~124=4, ~118=3...(7) HB2 PRO 37 - QE PHE 241 OK 17 99 - 17 - 123/2.2=5, 145/2.2=3, ~124=3, ~118=2 HG2 GLU 93 - QE PHE 41 lone 7 97 - 7 - 276/8.1=2, 123/2.2=2, 571/8.6=1 HG2 GLU 93 - QE PHE 241 lone 6 97 - 7 - 276/8.2=2, 123/2.2=2, 571/8.5=1 HG3 GLU 85 - QE PHE 41 lone 6 99 - 6 - 123/2.2=2, 145/2.2=1 HG3 GLU 85 - QE PHE 241 lone 5 99 - 5 - 123/2.2=2, 145/2.2=1 Peak 130 from c13noar.peaks (7.36, 7.57, 131.75 ppm; 3.36 A): 0 out of 2 assignments used, low quality = 0.12: H ASP 62 - QE PHE 270 OK 12 60 - 19 - 290/2.2=17 H ASP 62 - QE PHE 70 poor 10 60 - 17 - 290/2.2=15 Peak 131 from c13noar.peaks (6.55, 7.57, 131.75 ppm; 2.71 A): 2 out of 2 assignments used, quality = 0.78: * QD PHE 70 + QE PHE 70 OK 71 71 - 100 - 2.2=100 QD PHE 70 + QE PHE 270 OK 24 71 - 34 - 167=7, 293/2.2=4, 1508/4.4=4, ~1508=3...(14) Peak 133 from c13noar.peaks (4.98, 7.57, 131.75 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.52: HA CYS 53 + QE PHE 270 OK 31 99 - 31 - 3.0/136=11, 3.0/2248=7, ~272=5, 1899/141=3...(10) * HA CYS 53 + QE PHE 70 OK 30 99 - 31 - 3.0/136=10, 3.0/2248=6, ~272=5, 1899/141=3...(11) Peak 134 from c13noar.peaks (3.79, 7.57, 131.75 ppm; 4.05 A): 4 out of 14 assignments used, quality = 0.96: * HA PHE 70 + QE PHE 70 OK 59 95 - 62 - 5.6=37, 1512/2.2=23, ~243=8, 3.0/1568=6...(7) HA LYS 67 + QE PHE 270 OK 59 100 - 59 - 1979/2.2=17, 1987=9, 2189/4.4=8, ~575=8...(15) HA LYS 67 + QE PHE 70 OK 57 100 - 58 - 1979/2.2=17, 1987=9, ~575=8, 2189/4.4=8...(14) HA PHE 70 + QE PHE 270 OK 51 95 - 54 - 1512/2.2=14, 3.7/131=9, ~1508=7, 270/4.4=7...(13) HA THR 68 - QE PHE 270 OK 34 83 - 41 - 2478/6.4=5, 2477=5, 4.8/1987=4, 170/2.2=4...(17) HA THR 68 - QE PHE 70 OK 32 83 - 39 - 2478/6.1=5, 2477=5, 4.8/1987=4, 170/2.2=4...(15) HA SER 63 - QE PHE 270 OK 17 87 - 20 - 6.3/130=7, 2383/141=2, 2708/140=2, 170/2.2=1...(7) HA SER 63 - QE PHE 70 OK 16 87 - 19 - 6.3/130=6, 2383/141=2, 2708/140=2, 2383/2618=1...(7) HB3 SER 63 - QE PHE 270 OK 12 100 - 12 - 6.8/130=6 HB3 SER 63 - QE PHE 70 OK 11 100 - 11 - 6.8/130=5 HD2 PRO 46 - QE PHE 270 lone 3 98 - 3 - HD2 PRO 46 - QE PHE 70 lone 2 98 - 2 - HA3 GLY 99 - QE PHE 70 lone 0 63 - 1 - HA3 GLY 99 - QE PHE 270 lone 0 63 - 1 - Peak 135 from c13noar.peaks (8.29, 7.57, 131.75 ppm; 3.65 A): 2 out of 6 assignments used, quality = 0.52: HE1 HIS 75 + QE PHE 270 OK 31 100 - 32 - 42=16, 43/2.2=15, 43/131=2 * HE1 HIS 75 + QE PHE 70 OK 31 100 - 31 - 42=16, 43/2.2=15, 43/167=1 H LYS 77 - QE PHE 270 lone 9 100 - 9 - 4.9/2694=4, 169/2.2=2 H LYS 77 - QE PHE 70 lone 9 100 - 9 - 4.9/2694=4, 169/2.2=2 H ASP 44 - QE PHE 270 lone 1 95 - 1 - H ASP 44 - QE PHE 70 lone 1 95 - 1 - Peak 136 from c13noar.peaks (2.76, 7.57, 131.75 ppm; 4.17 A): 4 out of 12 assignments used, quality = 0.71: HB3 CYS 53 + QE PHE 270 OK 39 92 - 42 - 3.0/133=15, 2251=8, 1.8/2248=7, ~272=6...(9) * HB3 CYS 53 + QE PHE 70 OK 37 92 - 40 - 3.0/133=15, 2251=8, 1.8/2248=7, ~272=6...(8) HB2 ASN 65 + QE PHE 270 OK 13 71 - 18 - 6.6/141=6, 6.6/140=6, 7.9/139=3, 7.7/573=2 HB2 ASN 65 + QE PHE 70 OK 13 71 - 18 - 6.6/141=6, 6.6/140=6, 7.9/139=3, 7.7/573=2 HB2 ASP 74 - QE PHE 70 lone 4 100 - 4 - 7.8/2693=3 HB2 ASP 74 - QE PHE 270 lone 3 100 - 3 - 7.8/2693=2 HB2 ASP 44 - QE PHE 270 lone 1 78 - 2 - HB2 ASP 44 - QE PHE 70 lone 1 78 - 1 - HB3 ASN 38 - QE PHE 70 lone 1 85 - 1 - HB3 ASN 38 - QE PHE 270 lone 1 85 - 1 - HG3 GLU 93 - QE PHE 270 lone 1 100 - 1 - HG3 GLU 93 - QE PHE 70 lone 1 100 - 1 - Peak 138 from c13noar.peaks (1.45, 7.57, 131.75 ppm; 4.40 A): 5 out of 24 assignments used, quality = 0.57: HG3 LYS 67 + QE PHE 270 OK 19 76 - 25 - 4.1/1987=6, 7.7/141=5, 7.7/140=5, 5.0/573=4...(7) HG3 LYS 67 + QE PHE 70 OK 19 76 - 25 - 4.1/1987=6, 7.7/141=5, 7.7/140=5, 5.0/573=4...(7) HB3 ARG 52 + QE PHE 270 OK 14 96 - 15 - 6.1/133=8, 7.2/136=4, 7.2/2248=3 HB3 ARG 52 + QE PHE 70 OK 14 96 - 15 - 6.1/133=8, 7.2/136=4, 7.2/2248=3 HG2 LYS 77 + QE PHE 270 OK 10 71 - 15 - 2694=9, 4.9/135=3 HG2 LYS 77 - QE PHE 70 poor 10 71 - 14 - 2694=9, 4.9/135=2 QB ALA 55 - QE PHE 270 poor 9 83 - 11 - 7.8/133=4, 8.2/136=3, 8.2/2248=2, 5.0/2217=1 QB ALA 55 - QE PHE 70 poor 9 83 - 11 - 7.8/133=4, 8.2/136=2, 8.2/2248=2, 5.0/2217=1 HG2 ARG 78 - QE PHE 270 lone 8 90 - 9 - 8.5/2694=2, 2200=1, 7.6/135=1 HG2 ARG 78 - QE PHE 70 lone 8 90 - 9 - 8.5/2694=2, 2200=1, 7.6/135=1 HB2 LEU 79 - QE PHE 270 lone 3 100 - 3 - HB2 LEU 79 - QE PHE 70 lone 3 100 - 3 - HG2 LYS 80 - QE PHE 270 lone 3 87 - 3 - HG2 LYS 80 - QE PHE 70 lone 2 87 - 3 - HG3 LYS 80 - QE PHE 270 lone 2 76 - 3 - HG3 LYS 80 - QE PHE 70 lone 2 76 - 3 - QB ALA 39 - QE PHE 270 lone 1 68 - 2 - QB ALA 39 - QE PHE 70 lone 1 68 - 2 - QB ALA 92 - QE PHE 270 lone 1 97 - 1 - QB ALA 92 - QE PHE 70 lone 1 97 - 1 - QB ALA 96 - QE PHE 270 lone 1 76 - 1 - QB ALA 96 - QE PHE 70 lone 1 76 - 1 - HD2 LYS 80 - QE PHE 70 lone 1 63 - 1 - HD2 LYS 80 - QE PHE 270 lone 1 63 - 1 - Peak 139 from c13noar.peaks (0.93, 7.57, 131.75 ppm; 3.80 A): 4 out of 10 assignments used, quality = 0.95: HG LEU 66 + QE PHE 270 OK 74 100 - 74 - 2.1/141=17, 1902=16, 2.1/140=15, 1901/2.2=14...(15) * HG LEU 66 + QE PHE 70 OK 73 100 - 73 - 2.1/141=17, 1902=16, 2.1/140=15, 1901/2.2=14...(15) QD1 ILE 61 + QE PHE 270 OK 16 99 - 16 - 5.5/130=8, 292/2.2=3, 172/2.2=2 QD1 ILE 61 + QE PHE 70 OK 14 99 - 14 - 5.5/130=7, 292/2.2=2, 172/2.2=2 QD1 LEU 50 - QE PHE 270 lone 4 100 - 4 - QD1 LEU 50 - QE PHE 70 lone 4 100 - 4 - QD2 LEU 82 - QE PHE 270 lone 1 74 - 2 - QD2 LEU 82 - QE PHE 70 lone 1 74 - 2 - QG2 VAL 84 - QE PHE 70 lone 1 78 - 1 - QG2 VAL 84 - QE PHE 270 lone 1 78 - 1 - Peak 140 from c13noar.peaks (0.77, 7.57, 131.75 ppm; 4.19 A): 2 out of 2 assignments used, quality = 0.91: QD2 LEU 66 + QE PHE 270 OK 71 96 - 74 - 2.1/141=21, 2.1/139=16, ~160=12, ~2621=11...(16) QD2 LEU 66 + QE PHE 70 OK 70 96 - 73 - 2.1/141=20, 2.1/139=16, ~160=12, ~2621=11...(16) Peak 141 from c13noar.peaks (0.27, 7.57, 131.75 ppm; 3.78 A): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 66 + QE PHE 270 OK 74 100 - 74 - 160/2.2=16, 2.1/140=15, 2618=14, 2.1/139=13...(20) * QD1 LEU 66 + QE PHE 70 OK 72 100 - 73 - 160/2.2=16, 2.1/140=15, 2618=14, 2.1/139=13...(19) Peak 142 from c13noar.peaks (4.27, 7.29, 131.04 ppm; 4.32 A): 3 out of 10 assignments used, quality = 0.76: HA PRO 43 + HZ PHE 41 OK 48 100 - 49 - 127/2.2=15, 2.3/145=10, 119/3.8=7, 2041=6...(9) HA PRO 43 + HZ PHE 241 OK 47 100 - 47 - 127/2.2=14, 2.3/145=10, 119/3.8=6, 2041=6...(8) HA GLU 40 + HZ PHE 41 OK 12 81 - 15 - 119/3.8=6, 5.6/1616=4, 931/8.2=4 HA GLU 40 - HZ PHE 241 poor 9 81 - 12 - 119/3.8=3, 5.6/1616=2, 1612/5.8=2, 931/8.2=1 HA VAL 102 - HZ PHE 41 lone 4 95 - 4 - HA VAL 102 - HZ PHE 241 lone 4 95 - 4 - HA HIS 69 - HZ PHE 41 lone 3 71 - 4 - HA HIS 69 - HZ PHE 241 lone 3 71 - 4 - 127/2.2=1 HA LEU 82 - HZ PHE 41 lone 2 89 - 2 - HA LEU 82 - HZ PHE 241 lone 2 89 - 2 - Reference assignment not found: HA ALA 39 - HZ PHE 41 Peak 143 from c13noar.peaks (3.22, 7.29, 131.04 ppm; 4.61 A): 0 out of 10 assignments used, low quality = 0.00: HB3 CYS 56 - HZ PHE 41 lone 5 76 - 6 - 2342=1, 2342/2.2=1, 4.4/470=1 HB3 CYS 56 - HZ PHE 241 lone 5 76 - 6 - 2342=1, 2342/2.2=1, 4.4/470=1 HD3 PRO 46 - HZ PHE 41 lone 3 76 - 4 - 8.9/142=2 HD3 PRO 46 - HZ PHE 241 lone 3 76 - 3 - 8.9/142=2 HD3 ARG 78 - HZ PHE 41 lone 1 85 - 1 - HD3 ARG 94 - HZ PHE 241 lone 1 73 - 1 - HD3 ARG 78 - HZ PHE 241 lone 1 85 - 1 - HD3 ARG 94 - HZ PHE 41 lone 1 73 - 1 - HD3 ARG 71 - HZ PHE 41 lone 1 90 - 1 - HD3 ARG 71 - HZ PHE 241 lone 1 90 - 1 - Peak 144 from c13noar.peaks (2.86, 7.29, 131.04 ppm; 4.68 A): 0 out of 8 assignments used, low quality = 0.00: HA LEU 66 - HZ PHE 41 lone 4 100 - 4 - 3.7/2648=2 HA LEU 66 - HZ PHE 241 lone 4 100 - 4 - 3.7/2648=2 HB2 ASN 38 - HZ PHE 41 lone 3 65 - 4 - 6.2/145=2 HB2 ASN 38 - HZ PHE 241 lone 2 65 - 3 - 6.2/145=2 HB3 ASN 65 - HZ PHE 41 lone 2 90 - 2 - HB3 ASN 65 - HZ PHE 241 lone 2 90 - 2 - HB3 TYR 101 - HZ PHE 241 lone 1 57 - 2 - HB3 TYR 101 - HZ PHE 41 lone 1 57 - 2 - Peak 145 from c13noar.peaks (2.33, 7.29, 131.04 ppm; 4.48 A): 4 out of 8 assignments used, quality = 0.77: HB2 PRO 43 + HZ PHE 41 OK 42 81 - 52 - 2.3/142=13, ~127=11, 2662/2.2=9, 2662=9...(8) HB2 PRO 43 + HZ PHE 241 OK 41 81 - 51 - 2.3/142=13, ~127=10, 2662/2.2=9, 2662=8...(8) HB2 PRO 37 + HZ PHE 41 OK 21 98 - 21 - 129/2.2=12, 123/3.8=6, 6.2/144=2 HB2 PRO 37 + HZ PHE 241 OK 16 98 - 16 - 129/2.2=8, 123/3.8=4, 6.2/144=2 HG3 GLU 85 - HZ PHE 41 lone 6 99 - 6 - 129/2.2=3, 123/3.8=1 HG3 GLU 85 - HZ PHE 241 lone 5 99 - 5 - 129/2.2=3, 123/3.8=1 HG2 GLU 93 - HZ PHE 41 lone 4 71 - 6 - 129/2.2=3, 123/3.8=1 HG2 GLU 93 - HZ PHE 241 lone 4 71 - 6 - 129/2.2=3, 123/3.8=1 Peak 146 from c13noar.peaks (6.88, 6.72, 130.65 ppm; 3.46 A): 0 out of 4 assignments used, low quality = 0.00: HE22 GLN 81 - QE PHE 260 lone 1 83 - 2 - HE22 GLN 81 - QE PHE 60 lone 1 83 - 2 - HE ARG 94 - QE PHE 60 lone 1 83 - 1 - HE ARG 94 - QE PHE 260 lone 1 83 - 1 - Peak 147 from c13noar.peaks (7.08, 6.72, 130.65 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 60 + QE PHE 60 OK 99 99 - 100 - 2.2=100 QD PHE 60 + QE PHE 260 OK 60 99 - 61 - 101=14, 102/2.2=6, ~101=5, 1741/4.4=5...(24) Peak 148 from c13noar.peaks (7.21, 6.72, 130.65 ppm; 3.69 A): 0 out of 4 assignments used, low quality = 0.00: H LEU 66 - QE PHE 260 poor 9 58 - 16 - 4.7/158=9, 4.8/157=4, 4.4/153=2 H ARG 71 - QE PHE 260 poor 9 89 - 10 - 1742/4.4=7, 1742/151=1 ! H LEU 66 - QE PHE 60 poor 9 58 - 15 - 4.7/158=9, 4.8/157=4, 4.4/153=2 H ARG 71 - QE PHE 60 lone 8 89 - 9 - 1742/4.4=7 Peak 149 from c13noar.peaks (7.32, 6.72, 130.65 ppm; 3.96 A): 0 out of 4 assignments used, low quality = 0.20: QE PHE 41 - QE PHE 60 OK 10 71 - 15 - 126=12, 4.4/151=1 QE PHE 41 - QE PHE 260 OK 10 71 - 14 - 126=12, 4.4/151=1 HZ PHE 41 - QE PHE 60 poor 9 64 - 14 - 2.2/126=13 HZ PHE 41 - QE PHE 260 poor 9 64 - 14 - 2.2/126=13 Peak 150 from c13noar.peaks (5.90, 6.72, 130.65 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.97: * HZ PHE 60 + QE PHE 60 OK 97 97 - 100 - 2.2=100 HZ PHE 60 - QE PHE 260 OK 36 97 - 37 - 3.8/147=7, 186=7, 102/2.2=6, ~147=6...(9) Peak 151 from c13noar.peaks (3.08, 6.72, 130.65 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.97: HB3 PHE 60 + QE PHE 60 OK 90 92 - 98 - 4.4=97, 1.8/154=10, 3.9/319=7, 458/6.7=6...(20) HB3 PHE 60 + QE PHE 260 OK 71 92 - 78 - 2.5/147=18, 1741/2.2=17, ~2273=13, 1698/4.4=9...(27) HB3 PHE 41 - QE PHE 60 OK 13 61 - 21 - 4.4/126=10, 5.8/149=4, 1614/8.4=3, 2512/148=1 HB3 PHE 41 - QE PHE 260 OK 13 61 - 21 - 4.4/126=10, 5.8/149=4, 1614/8.9=3, 2512/148=2 HB2 TYR 101 - QE PHE 60 OK 10 93 - 11 - ~2558=4, ~107=3, 106/2.2=2 HB2 TYR 101 - QE PHE 260 OK 10 93 - 11 - ~2558=4, ~107=3, 106/2.2=2 HE3 LYS 73 - QE PHE 260 lone 2 94 - 2 - HE3 LYS 73 - QE PHE 60 lone 2 94 - 2 - Peak 152 from c13noar.peaks (2.92, 6.72, 130.65 ppm; 3.59 A): 6 out of 8 assignments used, quality = 0.83: HB2 CYS 53 + QE PHE 260 OK 44 99 - 44 - 1.8/153=9, 4.0/758=8, ~255=7, 2242=6...(14) * HB2 CYS 53 + QE PHE 60 OK 43 99 - 43 - 1.8/153=9, 4.0/758=8, ~255=7, 2242=6...(12) HD2 ARG 58 + QE PHE 260 OK 19 74 - 26 - 3.5/277=9, 3.5/1523=4, 6.0/663=4, 3.0/156=3...(6) HD2 ARG 58 + QE PHE 60 OK 18 74 - 25 - 3.5/277=9, 3.5/1523=4, 6.0/663=4, 3.0/156=2...(6) HB3 ASP 62 + QE PHE 260 OK 11 98 - 12 - 8.5/147=2, 466/6.5=2 HB3 ASP 62 + QE PHE 60 OK 10 98 - 11 - 875/8.8=2, 466/6.7=2, 2159/7.5=2 HB3 ASP 74 - QE PHE 260 lone 2 64 - 4 - HB3 ASP 74 - QE PHE 60 lone 2 64 - 3 - Peak 153 from c13noar.peaks (2.76, 6.72, 130.65 ppm; 3.68 A): 6 out of 12 assignments used, quality = 0.81: HB3 CYS 53 + QE PHE 260 OK 40 93 - 43 - 1.8/152=11, 4.0/758=8, 2246=7, 255/2.2=5...(14) * HB3 CYS 53 + QE PHE 60 OK 40 93 - 43 - 1.8/152=11, 4.0/758=8, 2246=7, 255/2.2=4...(13) HB2 ASN 65 + QE PHE 260 OK 19 64 - 30 - 2559/2.2=10, ~2558=5, 4.4/148=5, 6.6/158=4...(8) HB2 ASN 65 + QE PHE 60 OK 19 64 - 30 - 2559/2.2=11, ~2558=6, 4.4/148=5, 6.6/158=4...(8) HB3 ASN 38 + QE PHE 260 OK 11 87 - 13 - ~2558=3, 2559/2.2=3, ~107=2, 464/6.5=1 HB3 ASN 38 + QE PHE 60 OK 11 87 - 12 - ~2558=3, 2559/2.2=3, ~107=2 HB2 ASP 44 - QE PHE 260 lone 6 71 - 9 - 1827/6.4=2, 1.8/154=1, 7.1/2003=1 HB2 ASP 44 - QE PHE 60 lone 6 71 - 8 - 1827/6.5=2, 1.8/154=1 HB2 ASP 74 - QE PHE 260 lone 3 99 - 3 - HB2 ASP 74 - QE PHE 60 lone 3 99 - 3 - HG3 GLU 93 - QE PHE 260 lone 1 99 - 1 - HG3 GLU 93 - QE PHE 60 lone 1 99 - 1 - Peak 154 from c13noar.peaks (2.56, 6.72, 130.65 ppm; 3.97 A): 4 out of 12 assignments used, quality = 0.99: HB2 PHE 60 + QE PHE 60 OK 84 99 - 85 - 4.4=73, 1.8/151=14, 188/2.2=6, 3.9/319=6...(17) HB2 PHE 60 + QE PHE 260 OK 74 99 - 75 - 2.5/147=16, 2273/2.2=16, 1.8/151=11, ~1741=11...(24) HB3 TYR 59 + QE PHE 260 OK 51 96 - 53 - 1.8/2294=6, 109/2.2=6, 4.1/319=5, 2.5/99=5...(21) HB3 TYR 59 + QE PHE 60 OK 46 96 - 48 - 4.1/319=5, 109/2.2=5, 1.8/2294=5, 4.0/820=5...(15) HB2 HIS 69 - QE PHE 260 OK 25 99 - 26 - 1.8/1942=6, 1946=5, 188/2.2=3, 109/2.2=2...(7) ! HB2 HIS 69 - QE PHE 60 OK 24 99 - 24 - 1.8/1942=6, 1946=5, 188/2.2=3, 109/2.2=2...(7) HB3 ASP 44 - QE PHE 260 OK 15 99 - 15 - ~108=3, 109/2.2=2, 1.8/153=2, 7.1/2003=1 HG3 GLN 81 - QE PHE 260 OK 14 98 - 14 - 3.4/146=10 HB3 ASP 44 - QE PHE 60 OK 14 99 - 14 - ~108=3, 109/2.2=2, 1.8/153=2, 7.1/2003=1 HG3 GLN 81 - QE PHE 60 OK 14 98 - 14 - 3.4/146=10 HG2 GLU 91 - QE PHE 260 lone 1 99 - 1 - HG2 GLU 91 - QE PHE 60 lone 1 99 - 1 - Peak 156 from c13noar.peaks (1.33, 6.72, 130.65 ppm; 4.05 A): 5 out of 14 assignments used, quality = 0.95: HB3 ARG 58 + QE PHE 260 OK 59 99 - 59 - 1.8/277=16, 1529/2.2=10, 4.0/663=9, ~1530=8...(18) * HB3 ARG 58 + QE PHE 60 OK 57 99 - 57 - 1.8/277=16, 2476/2.2=10, 4.0/663=8, ~1530=8...(15) HG13 ILE 61 + QE PHE 260 OK 37 97 - 38 - 2.1/157=6, 111/2.2=5, 1590/6.5=4, 7.1/147=3...(14) HG3 ARG 58 + QE PHE 260 OK 36 66 - 54 - 3.0/277=13, 5.0/663=7, ~1529=7, ~2476=7...(16) HG3 ARG 58 + QE PHE 60 OK 34 66 - 51 - 3.0/277=12, 5.0/663=7, ~2476=6, ~1529=6...(15) HG13 ILE 61 - QE PHE 60 OK 34 97 - 35 - 2.1/157=7, 111/2.2=5, 1590/6.7=4, 7.4/151=3...(11) HB3 LEU 50 - QE PHE 60 OK 15 85 - 17 - 3.1/157=2, 111/2.2=2, 7.7/1574=2, 1666/6.7=1...(7) HB3 LEU 50 - QE PHE 260 OK 14 85 - 17 - 3.1/157=2, 111/2.2=2, 7.7/1574=2, 1666/6.5=2...(7) HG LEU 45 - QE PHE 260 OK 13 76 - 16 - 2.1/2003=5, 2.1/2670=2, ~2671=2, 111/2.2=2...(6) HG LEU 45 - QE PHE 60 OK 11 76 - 15 - 2.1/2003=4, 2.1/2670=2, ~2671=2, 111/2.2=2 HG2 ARG 94 - QE PHE 60 lone 9 99 - 9 - 4.0/146=5 HG2 ARG 94 - QE PHE 260 lone 8 99 - 8 - 4.0/146=4 HG LEU 79 - QE PHE 260 lone 1 76 - 1 - HG LEU 79 - QE PHE 60 lone 1 76 - 1 - Peak 157 from c13noar.peaks (0.93, 6.72, 130.65 ppm; 3.83 A): 4 out of 10 assignments used, quality = 0.95: HG LEU 66 + QE PHE 260 OK 61 99 - 62 - 2.1/158=18, 2640/2.2=12, ~113=11, ~1908=10...(12) * HG LEU 66 + QE PHE 60 OK 60 99 - 61 - 2.1/158=17, 2640/2.2=12, ~113=11, ~1908=10...(12) QD1 ILE 61 + QE PHE 60 OK 44 97 - 45 - 7.5=14, 2.1/276=6, 114/2.2=4, 6.9/151=4...(14) QD1 ILE 61 + QE PHE 260 OK 38 97 - 39 - 2.1/276=7, 114/2.2=4, 6.5/147=4, ~111=4...(14) QD1 LEU 50 - QE PHE 60 OK 18 99 - 18 - 3.1/276=4, 7.6/1574=1, 114/2.2=1, 279/126=1 QD1 LEU 50 - QE PHE 260 OK 18 99 - 18 - 3.1/276=4, 7.6/1574=1, 114/2.2=1, 279/126=1 QD2 LEU 82 - QE PHE 60 lone 4 74 - 5 - 2526=2 QD2 LEU 82 - QE PHE 260 lone 4 74 - 5 - 2526=2 QG2 VAL 84 - QE PHE 60 lone 2 74 - 3 - QG2 VAL 84 - QE PHE 260 lone 2 74 - 2 - Peak 158 from c13noar.peaks (0.28, 6.72, 130.65 ppm; 3.80 A): 2 out of 2 assignments used, quality = 0.87: QD1 LEU 66 + QE PHE 260 OK 65 99 - 66 - 113/2.2=19, 1907=17, 2.1/157=8, ~2640=8...(19) * QD1 LEU 66 + QE PHE 60 OK 64 99 - 65 - 113/2.2=19, 1907=17, 2.1/157=8, ~2640=8...(18) Peak 160 from c13noar.peaks (0.28, 7.47, 130.30 ppm; 3.91 A): 2 out of 2 assignments used, quality = 0.86: QD1 LEU 66 + HZ PHE 270 OK 63 100 - 63 - 2621=19, 141/2.2=18, 2.1/292=13, 256/3.8=10...(11) * QD1 LEU 66 + HZ PHE 70 OK 63 100 - 63 - 2621=19, 141/2.2=18, 2.1/292=13, 256/3.8=10...(11) Peak 161 from c13noar.peaks (0.24, 7.47, 130.30 ppm; 3.99 A): 0 out of 0 assignments used, low quality = 0.00: Peak 162 from c13noar.peaks (0.51, 7.28, 130.03 ppm; 4.86 A): 0 out of 0 assignments used, low quality = 0.00: Peak 163 from c13noar.peaks (6.42, 6.53, 129.62 ppm; 3.11 A): 0 out of 0 assignments used, low quality = 0.00: Peak 164 from c13noar.peaks (6.22, 6.53, 129.62 ppm; 3.67 A): 2 out of 2 assignments used, quality = 0.64: HD2 HIS 69 + QD PHE 270 OK 43 87 - 49 - 173=20, 295/2.2=13, 495/6.6=4, 2454/3.7=4...(14) * HD2 HIS 69 + QD PHE 70 OK 38 87 - 44 - 173=18, 295/2.2=12, 6.0/243=5, 2454/3.7=4...(10) Peak 165 from c13noar.peaks (6.67, 6.53, 129.62 ppm; 3.22 A): 0 out of 0 assignments used, low quality = 0.00: Peak 166 from c13noar.peaks (7.23, 6.53, 129.62 ppm; 3.62 A): 0 out of 4 assignments used, low quality = 0.44: H LEU 66 - QD PHE 270 OK 25 97 - 26 - 4.7/256=7, 4.6/575=6, 4.8/172=6, 6.4/1979=3...(6) H LEU 66 - QD PHE 70 OK 25 97 - 26 - 4.7/256=7, 4.6/575=6, 4.8/172=6, 6.4/1979=3...(6) H ARG 58 - QD PHE 270 lone 2 63 - 3 - H ARG 58 - QD PHE 70 lone 2 63 - 2 - Peak 167 from c13noar.peaks (7.57, 6.53, 129.62 ppm; 2.73 A): 1 out of 6 assignments used, quality = 1.00: * QE PHE 70 + QD PHE 70 OK 100 100 - 100 - 2.2=100 QE PHE 70 - QD PHE 270 OK 35 100 - 35 - 131=9, 2.2/168=4, ~1508=3, ~131=3...(15) H HIS 69 - QD PHE 270 OK 21 85 - 24 - 491/2.5=5, 5.6/164=3, 487/4.5=3, 4.6/243=2...(9) H HIS 69 - QD PHE 70 OK 18 85 - 22 - 491/2.4=4, 4.6/243=4, 5.6/164=3, 1514/3.7=2...(8) HE21 GLN 81 - QD PHE 270 lone 0 68 - 1 - HE21 GLN 81 - QD PHE 70 lone 0 68 - 1 - Peak 168 from c13noar.peaks (7.46, 6.53, 129.62 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 70 + QD PHE 70 OK 100 100 - 100 - 3.8=100 HZ PHE 70 - QD PHE 270 OK 34 100 - 34 - 2.2/167=9, 293=8, 291/2.2=6, 5.8/1508=4...(10) Peak 169 from c13noar.peaks (8.30, 6.53, 129.62 ppm; 3.97 A): 2 out of 6 assignments used, quality = 0.64: HE1 HIS 75 + QD PHE 270 OK 40 98 - 41 - 43=21, 135/2.2=14, 4.2/287=11, 135/167=1 * HE1 HIS 75 + QD PHE 70 OK 39 98 - 40 - 43=21, 135/2.2=14, 4.2/287=10, 135/131=1 H LYS 77 - QD PHE 270 lone 6 100 - 6 - 135/2.2=4 H LYS 77 - QD PHE 70 lone 5 100 - 5 - 135/2.2=4 H ASP 44 - QD PHE 270 lone 2 99 - 2 - H ASP 44 - QD PHE 70 lone 2 99 - 1 - Peak 170 from c13noar.peaks (3.79, 6.53, 129.62 ppm; 2.89 A): 6 out of 12 assignments used, quality = 0.91: HA PHE 70 + QD PHE 70 OK 54 90 - 60 - 3.7=47, 3.0/243=6, ~1511=3, ~237=3...(9) HA PHE 70 + QD PHE 270 OK 36 90 - 39 - 1512=7, 270/2.5=6, 3.0/270=6, 3.0/243=5...(13) HA LYS 67 + QD PHE 270 OK 34 99 - 34 - 1979=6, 2189/2.5=6, 3.0/575=5, 1985/4.5=3...(10) HA LYS 67 + QD PHE 70 OK 33 99 - 33 - 1979=6, 2189/2.4=6, 3.0/575=5, 1985/4.4=3...(10) HA THR 68 + QD PHE 270 OK 21 76 - 28 - 2478/4.5=4, 4.8/1979=3, 5.8/575=3, 3.6/167=2...(13) HA THR 68 + QD PHE 70 OK 19 76 - 25 - 2478/4.3=4, 4.8/1979=3, 5.8/575=3, 566/2.4=2...(12) HA SER 63 - QD PHE 270 lone 6 81 - 7 - 3.6/243=1 HA SER 63 - QD PHE 70 lone 6 81 - 7 - 3.6/243=1 HB3 SER 63 - QD PHE 270 lone 5 100 - 4 - HB3 SER 63 - QD PHE 70 lone 4 100 - 4 - HD2 PRO 46 - QD PHE 270 lone 2 99 - 2 - HD2 PRO 46 - QD PHE 70 lone 2 99 - 2 - Peak 172 from c13noar.peaks (0.92, 6.53, 129.62 ppm; 4.38 A): 4 out of 10 assignments used, quality = 0.95: HG LEU 66 + QD PHE 270 OK 74 98 - 76 - 2.1/256=18, 139/2.2=16, ~141=14, ~140=12...(20) * HG LEU 66 + QD PHE 70 OK 74 98 - 75 - 2.1/256=18, 139/2.2=16, ~141=13, ~140=12...(20) QD1 ILE 61 + QD PHE 270 OK 12 95 - 12 - 139/2.2=3, 292/3.8=3, 6.9/270=1, 2161/6.5=1 QD1 ILE 61 + QD PHE 70 OK 11 95 - 12 - 139/2.2=3, 292/3.8=2, 6.9/270=1 QD1 LEU 50 - QD PHE 70 lone 5 99 - 5 - QD1 LEU 50 - QD PHE 270 lone 5 99 - 5 - QD2 LEU 82 - QD PHE 270 lone 2 86 - 2 - QD2 LEU 82 - QD PHE 70 lone 2 86 - 2 - QG2 VAL 84 - QD PHE 70 lone 1 63 - 1 - QG2 VAL 84 - QD PHE 270 lone 1 63 - 1 - Peak 173 from c13noar.peaks (6.54, 6.20, 128.10 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.77: QD PHE 70 + HD2 HIS 269 OK 54 97 - 56 - 164=22, 2.2/295=14, 3.7/2454=8, 4.4/1524=4...(16) * QD PHE 70 + HD2 HIS 69 OK 49 97 - 51 - 164=20, 2.2/295=13, 3.7/2454=8, 243/6.0=5...(11) Peak 176 from c13noar.peaks (7.57, 6.20, 128.10 ppm; 4.17 A): 4 out of 6 assignments used, quality = 0.95: H HIS 69 + HD2 HIS 69 OK 58 85 - 68 - 5.6=41, 483/4.0=11, 4.0/286=10, 4.6/1524=6...(13) QE PHE 70 + HD2 HIS 269 OK 55 100 - 55 - 295=23, 2.2/173=21, 5.6/2454=6, 141/182=3...(13) * QE PHE 70 + HD2 HIS 69 OK 52 100 - 52 - 295=21, 2.2/173=19, 5.6/2454=6, 6.4/1524=4...(11) H HIS 69 + HD2 HIS 269 OK 50 85 - 59 - 495=15, 483/3.9=8, 484/4.6=8, 482/3.9=7...(18) HE21 GLN 81 - HD2 HIS 69 lone 1 68 - 2 - HE21 GLN 81 - HD2 HIS 269 lone 1 68 - 2 - Peak 179 from c13noar.peaks (2.93, 6.20, 128.10 ppm; 3.81 A): 6 out of 10 assignments used, quality = 0.94: HB3 HIS 69 + HD2 HIS 69 OK 67 73 - 92 - 4.0=89, 4.0/495=9, 4.5/1524=5, 6.1/2454=5...(7) * HB2 CYS 53 + HD2 HIS 69 OK 38 100 - 39 - 1.8/180=16, 2241=12, 2235/182=2, 2248/5.6=2...(11) HB2 CYS 53 + HD2 HIS 269 OK 38 100 - 38 - 1.8/180=16, 2241=12, 2235/182=2, 2235/1905=2...(10) HB3 HIS 69 + HD2 HIS 269 OK 29 73 - 40 - 4.0/495=7, 1941=5, 1.8/181=5, 1419/3.9=4...(12) HB2 TYR 59 + HD2 HIS 269 OK 16 73 - 22 - 2.5/297=14, 1.8/181=3, 2291/4.2=1, 1774/3.9=1 HB2 TYR 59 + HD2 HIS 69 OK 16 73 - 21 - 2.5/297=14, 1.8/181=3, 2291/4.2=1, 1774/4.0=1 HD2 ARG 58 - HD2 HIS 269 lone 5 89 - 6 - 7.8/297=3 HD2 ARG 58 - HD2 HIS 69 lone 5 89 - 6 - 7.8/297=3 HB3 ASP 62 - HD2 HIS 69 lone 5 100 - 5 - 323/4.2=1 HB3 ASP 62 - HD2 HIS 269 lone 5 100 - 5 - 323/4.2=1 Peak 180 from c13noar.peaks (2.77, 6.20, 128.10 ppm; 3.95 A): 2 out of 8 assignments used, quality = 0.58: * HB3 CYS 53 + HD2 HIS 69 OK 35 100 - 35 - 2245=15, 1.8/2241=12, 2239/182=3, 2239/1905=2...(9) HB3 CYS 53 + HD2 HIS 269 OK 35 100 - 35 - 2245=15, 1.8/2241=12, 2239/182=3, 2239/1905=2...(9) HB3 ASN 38 - HD2 HIS 69 lone 2 100 - 1 - HB3 ASN 38 - HD2 HIS 269 lone 2 100 - 1 - HB2 ASP 74 - HD2 HIS 269 lone 1 97 - 1 - HB2 ASP 74 - HD2 HIS 69 lone 1 97 - 1 - HG3 GLU 93 - HD2 HIS 69 lone 1 87 - 1 - HG3 GLU 93 - HD2 HIS 269 lone 1 87 - 1 - Peak 181 from c13noar.peaks (2.56, 6.20, 128.10 ppm; 4.62 A): 2 out of 12 assignments used, quality = 1.00: * HB2 HIS 69 + HD2 HIS 69 OK 100 100 - 100 - 4.0=100 HB2 HIS 69 + HD2 HIS 269 OK 56 100 - 56 - 4.0/495=11, 789/4.6=9, 1.8/1941=9, 1419/3.9=9...(12) HB3 TYR 59 - HD2 HIS 269 OK 31 99 - 31 - 2.5/297=20, 1.8/286=4, 1419/3.9=2, 181/4.6=1 HB3 TYR 59 - HD2 HIS 69 OK 30 99 - 31 - 2.5/297=20, 1.8/286=4, 1419/4.0=2, 181/4.8=1 HB2 PHE 60 - HD2 HIS 269 OK 19 100 - 19 - 7.0/297=7, 2281/182=3, 2281/1905=2, 1419/3.9=2...(7) HB2 PHE 60 - HD2 HIS 69 OK 19 100 - 19 - 7.0/297=7, 2281/182=3, 2281/1905=2, 1419/4.0=2...(7) HG3 GLN 81 - HD2 HIS 69 lone 6 100 - 6 - HG3 GLN 81 - HD2 HIS 269 lone 6 100 - 6 - HB3 ASP 44 - HD2 HIS 269 lone 3 99 - 3 - HB3 ASP 44 - HD2 HIS 69 lone 3 99 - 3 - HG2 GLU 91 - HD2 HIS 269 lone 1 100 - 1 - HG2 GLU 91 - HD2 HIS 69 lone 1 100 - 1 - Peak 182 from c13noar.peaks (0.27, 6.20, 128.10 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.67: * QD1 LEU 66 + HD2 HIS 69 OK 43 100 - 43 - 1905=17, 494/5.6=6, 1906/7.8=3, 1898/4.0=3...(13) QD1 LEU 66 + HD2 HIS 269 OK 42 100 - 42 - 1905=17, 494/6.0=6, 1898/3.9=3, 141/295=3...(13) Peak 186 from c13noar.peaks (6.75, 5.88, 128.39 ppm; 3.60 A): 2 out of 2 assignments used, quality = 0.88: * QE PHE 60 + HZ PHE 60 OK 81 81 - 100 - 2.2=100 QE PHE 60 + HZ PHE 260 OK 39 81 - 49 - 101/3.8=10, 150=8, 2.2/102=8, ~147=8...(15) Peak 187 from c13noar.peaks (2.93, 5.88, 128.39 ppm; 4.45 A): 7 out of 10 assignments used, quality = 0.93: HB2 CYS 53 + HZ PHE 260 OK 48 98 - 49 - 2242/2.2=18, 1.8/255=16, ~2246=13, ~153=8 * HB2 CYS 53 + HZ PHE 60 OK 47 98 - 48 - 2242/2.2=18, 1.8/255=16, ~2246=13, ~153=8 HB2 TYR 59 + HZ PHE 260 OK 27 69 - 39 - 2294/2.2=7, 6.6/2476=6, 6.6/1530=5, 1.8/188=4...(11) HB3 HIS 69 + HZ PHE 260 OK 25 69 - 36 - 1942/2.2=12, ~1946=10, 5.3/48=9, 1.8/188=5...(6) HB3 HIS 69 + HZ PHE 60 OK 24 69 - 34 - 1942/2.2=11, ~1946=10, 5.3/48=9, 1.8/188=4 HD2 ARG 58 + HZ PHE 260 OK 23 84 - 28 - 3.5/2476=10, 3.5/1530=9, 152/2.2=6, ~156=2 HD2 ARG 58 + HZ PHE 60 OK 23 84 - 27 - 3.5/2476=10, 3.5/1530=9, 152/2.2=5, ~156=2 HB2 TYR 59 - HZ PHE 60 OK 23 69 - 33 - 2294/2.2=6, 6.6/2476=6, 6.6/1530=5, 1.8/188=4...(9) HB3 ASP 62 - HZ PHE 260 OK 10 98 - 11 - 152/2.2=3, 8.5/102=2, 466/8.3=2 HB3 ASP 62 - HZ PHE 60 lone 10 98 - 10 - 152/2.2=3, 2159/9.0=2, 466/8.5=2 Peak 188 from c13noar.peaks (2.55, 5.88, 128.39 ppm; 4.61 A): 4 out of 12 assignments used, quality = 0.95: HB2 PHE 60 + HZ PHE 60 OK 64 94 - 68 - 5.8=50, ~151=12, 154/2.2=10, 2278/8.5=3...(11) HB2 PHE 60 + HZ PHE 260 OK 63 94 - 67 - 2273/3.8=15, 2.5/102=12, ~147=12, ~101=12...(15) HB2 HIS 69 + HZ PHE 260 OK 38 97 - 39 - 1946/2.2=14, ~1942=12, 5.3/48=10, 1.8/187=4...(7) HB2 HIS 69 + HZ PHE 60 OK 36 97 - 38 - 1946/2.2=14, ~1942=12, 5.3/48=10, 1.8/187=4...(6) HB3 TYR 59 - HZ PHE 260 OK 35 88 - 40 - 6.6/2476=6, 154/2.2=6, ~2294=6, 6.6/1530=5...(11) HB3 TYR 59 - HZ PHE 60 OK 32 88 - 36 - 6.6/2476=6, 154/2.2=5, 6.6/1530=5, ~2294=5...(11) HG3 GLN 81 - HZ PHE 260 OK 10 93 - 11 - ~146=8, 154/2.2=2 HG3 GLN 81 - HZ PHE 60 OK 10 93 - 11 - ~146=7, 154/2.2=2 HB3 ASP 44 - HZ PHE 260 lone 8 98 - 8 - 154/2.2=2, 109/3.8=1, ~153=1 HB3 ASP 44 - HZ PHE 60 lone 7 98 - 8 - 154/2.2=2, 109/3.8=1, ~153=1 HG2 GLU 91 - HZ PHE 260 lone 1 98 - 1 - HG2 GLU 91 - HZ PHE 60 lone 1 98 - 1 - Peak 189 from c13noar.peaks (4.18, 6.95, 120.58 ppm; 3.76 A): 0 out of 10 assignments used, low quality = 0.12: HA LEU 50 - HD2 HIS 51 OK 12 40 - 30 - 3.6/433=11, 8.0=10, 5.9/191=4, 5.9/192=4 HA3 GLY 47 - HD2 HIS 251 poor 9 67 - 14 - 1.8/2553=12, 2412/2553=1 HA3 GLY 47 - HD2 HIS 51 poor 9 67 - 14 - 1.8/2553=12, 2412/2553=1 HA LEU 50 - HD2 HIS 251 poor 8 40 - 19 - 3.6/433=9, 5.9/1483=4, 5.9/1485=4, 3.0/320=2 HA GLU 93 - HD2 HIS 51 lone 0 65 - 0 - HA GLU 93 - HD2 HIS 251 lone 0 65 - 0 - HA CYS 56 - HD2 HIS 51 lone 0 59 - 0 - HA CYS 56 - HD2 HIS 251 lone 0 59 - 0 - HA ALA 92 - HD2 HIS 51 lone 0 57 - 0 - HA ALA 92 - HD2 HIS 251 lone 0 57 - 0 - Peak 190 from c13noar.peaks (4.07, 6.95, 120.34 ppm; 3.41 A): 0 out of 4 assignments used, low quality = 0.36: HA2 GLY 47 - HD2 HIS 251 OK 20 92 - 21 - 1.8/284=15, 2553=8 HA2 GLY 47 - HD2 HIS 51 OK 20 92 - 21 - 1.8/284=15, 2553=8 HA ASP 62 - HD2 HIS 51 poor 8 68 - 11 - 2144=6, 2.9/1334=4, 6.1/283=1 HA ASP 62 - HD2 HIS 251 poor 7 68 - 11 - 2144=6, 2.9/1334=4 Peak 191 from c13noar.peaks (3.29, 6.95, 120.34 ppm; 3.67 A): 2 out of 2 assignments used, quality = 0.93: HB2 HIS 51 + HD2 HIS 51 OK 87 100 - 87 - 4.0=80, 1.8/192=22, 4.0/433=9, 6.7/320=3...(7) HB2 HIS 51 + HD2 HIS 251 OK 44 100 - 44 - 1.8/192=11, 1483=9, 1479/4.0=9, 4.0/433=8...(9) Peak 192 from c13noar.peaks (2.68, 6.95, 120.34 ppm; 3.92 A): 2 out of 4 assignments used, quality = 0.89: HB3 HIS 51 + HD2 HIS 51 OK 81 83 - 98 - 4.0=97, 1.8/191=27, 4.0/433=11, 744/6.4=6...(9) HB3 HIS 51 + HD2 HIS 251 OK 39 83 - 48 - 1.8/191=14, 1481/4.0=10, 4.0/433=9, 1485=8...(10) HG3 MET 98 - HD2 HIS 251 lone 1 68 - 1 - HG3 MET 98 - HD2 HIS 51 lone 1 68 - 1 - Peak 193 from c13noar.peaks (3.21, 7.29, 143.03 ppm; 3.54 A): 0 out of 0 assignments used, low quality = 0.00: Peak 194 from c13noar.peaks (3.21, 7.22, 143.01 ppm; 3.52 A): 0 out of 0 assignments used, low quality = 0.00: Peak 196 from c13noar.peaks (3.29, 7.25, 120.09 ppm; 3.94 A): 0 out of 0 assignments used, low quality = 0.00: Peak 197 from c13noar.peaks (3.17, 7.25, 120.13 ppm; 3.92 A): 0 out of 0 assignments used, low quality = 0.00: Peak 198 from c13noar.peaks (7.25, 7.25, 120.09 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 199 from c13noar.peaks (7.11, 7.25, 120.09 ppm; 2.65 A): 0 out of 0 assignments used, low quality = 0.00: Peak 201 from c13noar.peaks (3.11, 7.12, 120.18 ppm; 3.47 A): 2 out of 4 assignments used, quality = 0.55: HB3 PHE 70 + HD2 HIS 275 OK 33 100 - 33 - 2.4/287=13, 3.0/2456=9, 2622=8, 1506/4.0=2...(6) * HB3 PHE 70 + HD2 HIS 75 OK 33 100 - 33 - 2.4/287=13, 3.0/2456=9, 2622=8, 1506/4.0=2...(6) HB3 PHE 60 - HD2 HIS 275 lone 1 86 - 1 - HB3 PHE 60 - HD2 HIS 75 lone 1 86 - 1 - Peak 202 from c13noar.peaks (2.96, 7.12, 120.18 ppm; 3.64 A): 4 out of 20 assignments used, quality = 0.93: HB2 HIS 75 + HD2 HIS 75 OK 83 100 - 83 - 4.0=77, 1.8/214=11, 2028/6.4=4, 517/5.7=4...(7) HB2 HIS 75 + HD2 HIS 275 OK 32 100 - 33 - 2408=6, 2028/5.9=4, 2027/4.0=4, 676/4.7=4...(10) HE3 LYS 76 + HD2 HIS 275 OK 26 100 - 26 - 3.9/217=6, 3.9/260=5, 3.0/260=4, 6.4/1964=2...(11) HE3 LYS 76 + HD2 HIS 75 OK 22 100 - 22 - 3.9/2407=5, 3.9/260=5, 3.0/260=4, 6.4/1964=3...(8) HB3 HIS 69 - HD2 HIS 275 OK 14 97 - 14 - 6.1/2456=4, 6.8/201=4, 7.1/287=3 HB3 HIS 69 - HD2 HIS 75 OK 13 97 - 14 - 6.1/2456=4, 6.8/201=4, 7.1/287=3 HE3 LYS 80 - HD2 HIS 275 lone 7 80 - 8 - 9.0/265=2, 9.0/2624=1, 3.6/217=1, 3.0/217=1 HE3 LYS 80 - HD2 HIS 75 lone 6 80 - 8 - 9.0/265=2, 9.0/2624=1, 3.6/217=1, 3.0/217=1 HE3 LYS 67 - HD2 HIS 275 lone 4 93 - 5 - HE3 LYS 67 - HD2 HIS 75 lone 4 93 - 5 - HG SER 63 - HD2 HIS 275 lone 3 100 - 3 - HG SER 63 - HD2 HIS 75 lone 3 100 - 3 - HD2 ARG 52 - HD2 HIS 275 lone 2 100 - 2 - HD2 ARG 52 - HD2 HIS 75 lone 2 100 - 2 - HB2 TYR 59 - HD2 HIS 275 lone 2 97 - 2 - HB2 TYR 59 - HD2 HIS 75 lone 2 97 - 2 - HD2 ARG 94 - HD2 HIS 275 lone 2 100 - 2 - HD2 ARG 94 - HD2 HIS 75 lone 1 100 - 1 - HD2 ARG 58 - HD2 HIS 275 lone 1 88 - 1 - HD2 ARG 58 - HD2 HIS 75 lone 1 88 - 1 - Peak 203 from c13noar.peaks (4.63, 7.11, 120.18 ppm; 4.17 A): 0 out of 2 assignments used, low quality = 0.00: HA ASP 44 - HD2 HIS 275 lone 4 100 - 4 - 6.2/266=2 HA ASP 44 - HD2 HIS 75 lone 4 100 - 4 - 6.2/266=2 Peak 204 from c13noar.peaks (6.18, 7.06, 120.14 ppm; 3.70 A): 0 out of 0 assignments used, low quality = 0.00: Peak 205 from c13noar.peaks (4.64, 7.06, 120.14 ppm; 3.91 A): 0 out of 0 assignments used, low quality = 0.00: Peak 206 from c13noar.peaks (3.80, 7.06, 120.14 ppm; 4.32 A): 0 out of 0 assignments used, low quality = 0.00: Peak 207 from c13noar.peaks (3.05, 7.06, 120.14 ppm; 3.46 A): 0 out of 0 assignments used, low quality = 0.00: Peak 214 from c13noar.peaks (1.87, 7.12, 120.18 ppm; 3.97 A): 6 out of 20 assignments used, quality = 0.94: * HB3 HIS 75 + HD2 HIS 75 OK 80 80 - 100 - 4.0=100 HB3 HIS 75 + HD2 HIS 275 OK 27 80 - 34 - 1.8/2408=7, 2027/4.0=5, 2388/5.9=4, 2571/4.7=4...(10) HB3 ARG 71 + HD2 HIS 275 OK 24 100 - 24 - 6.1/2456=5, 6.6/287=5, 7.1/201=4, 2391=3...(7) HB3 ARG 71 + HD2 HIS 75 OK 23 100 - 23 - 6.1/2456=5, 6.6/287=5, 7.1/201=4, 2391=3...(7) HG3 ARG 71 + HD2 HIS 275 OK 14 75 - 18 - 7.4/287=4, 7.2/2456=4, 8.0/201=3, 1.8/260=3...(6) HG3 ARG 71 + HD2 HIS 75 OK 13 75 - 18 - 7.4/287=4, 7.2/2456=4, 8.0/201=3, 1.8/260=3...(6) HB3 LEU 66 - HD2 HIS 275 lone 9 100 - 9 - 2027/4.0=2, 3.1/265=1, 2571/4.7=1 HB3 LEU 66 - HD2 HIS 75 lone 9 100 - 8 - 2027/4.0=2, 3.1/265=1, 2571/4.7=1 HB2 ARG 78 - HD2 HIS 275 poor 8 75 - 11 - 7.4/265=4, 7.4/2624=3, 2603/4.0=1, 2572/4.7=1 HB2 ARG 78 - HD2 HIS 75 poor 8 75 - 10 - 7.4/265=3, 7.4/2624=3, 2603/4.0=1, 2572/4.7=1 HB3 LYS 67 - HD2 HIS 275 lone 6 65 - 9 - 3.0/261=2 HB3 LYS 67 - HD2 HIS 75 lone 5 65 - 8 - 3.0/261=2 HB3 LEU 54 - HD2 HIS 275 lone 2 97 - 3 - HB3 LEU 54 - HD2 HIS 75 lone 2 97 - 2 - HB3 ARG 94 - HD2 HIS 275 lone 2 100 - 2 - HB3 ARG 94 - HD2 HIS 75 lone 2 100 - 2 - HB VAL 102 - HD2 HIS 275 lone 2 78 - 2 - HB VAL 102 - HD2 HIS 75 lone 2 78 - 2 - HB2 GLU 40 - HD2 HIS 275 lone 1 60 - 1 - HB2 GLU 40 - HD2 HIS 75 lone 1 60 - 1 - Peak 217 from c13noar.peaks (1.49, 7.12, 120.18 ppm; 4.22 A): 2 out of 16 assignments used, quality = 0.66: HG2 LYS 76 + HD2 HIS 275 OK 43 96 - 45 - 2407=11, 1.8/260=11, 1925/5.9=7, 4.1/1964=6...(12) * HG2 LYS 76 + HD2 HIS 75 OK 39 96 - 41 - 2407=10, 1.8/260=9, 4.1/1964=6, 1925/6.4=6...(10) HG3 LYS 80 - HD2 HIS 275 lone 8 80 - 10 - 7.5/265=4, 7.5/2624=3 HG3 LYS 80 - HD2 HIS 75 lone 7 80 - 9 - 7.5/265=4, 7.5/2624=3 HD2 LYS 80 - HD2 HIS 275 lone 7 90 - 7 - 8.6/265=3, 8.6/2624=2, 3.0/202=1 HG2 LYS 80 - HD2 HIS 275 lone 7 68 - 10 - 7.5/265=4, 7.5/2624=3 HG2 LYS 80 - HD2 HIS 75 lone 6 68 - 9 - 7.5/265=4, 7.5/2624=3 HD2 LYS 80 - HD2 HIS 75 lone 6 90 - 7 - 8.6/265=3, 8.6/2624=2 HG3 LYS 67 - HD2 HIS 275 lone 5 80 - 6 - 4.1/261=2 HG3 LYS 67 - HD2 HIS 75 lone 5 80 - 6 - 4.1/261=2 HG12 ILE 61 - HD2 HIS 275 lone 2 99 - 2 - HG12 ILE 61 - HD2 HIS 75 lone 2 99 - 2 - QB ALA 96 - HD2 HIS 275 lone 1 80 - 1 - QB ALA 96 - HD2 HIS 75 lone 1 80 - 1 - HG2 ARG 58 - HD2 HIS 275 lone 1 57 - 1 - HG2 ARG 58 - HD2 HIS 75 lone 1 57 - 1 - Peak 218 from c13noar.peaks (7.04, 6.70, 118.28 ppm; 2.50 A): 1 out of 2 assignments used, quality = 0.99: * QD TYR 59 + QE TYR 59 OK 99 99 - 100 - 2.2=100 QD TYR 59 - QE TYR 259 OK 29 99 - 29 - 99=8, 2287/4.4=3, ~2287=3, 2.5/222=2...(10) Peak 219 from c13noar.peaks (3.95, 6.70, 118.28 ppm; 3.78 A): 4 out of 4 assignments used, quality = 0.81: HA2 GLY 49 + QE TYR 259 OK 51 90 - 56 - 1.8/220=18, ~86=12, 85/2.2=10, ~2082=10...(12) * HA2 GLY 49 + QE TYR 59 OK 50 90 - 56 - 1.8/220=18, ~86=12, 85/2.2=10, ~2082=10...(11) HA ILE 61 + QE TYR 259 OK 12 89 - 14 - 85/2.2=6, ~98=3, 4.2/301=1 HA ILE 61 + QE TYR 59 OK 10 89 - 12 - 85/2.2=4, ~98=2, 4.2/301=1, 8.7/222=1 Peak 220 from c13noar.peaks (3.64, 6.70, 118.28 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.80: HA3 GLY 49 + QE TYR 259 OK 55 95 - 58 - 86/2.2=18, 1.8/219=16, 2080=12, ~2083=9...(12) * HA3 GLY 49 + QE TYR 59 OK 55 95 - 58 - 86/2.2=18, 1.8/219=16, 2080=12, ~2083=9...(11) Peak 221 from c13noar.peaks (2.99, 6.70, 118.28 ppm; 3.60 A): 4 out of 16 assignments used, quality = 0.65: HD3 ARG 52 + QE TYR 259 OK 28 98 - 28 - 1.8/2125=7, 3.6/224=7, 1879=6, 3.6/1872=4...(6) * HD3 ARG 52 + QE TYR 59 OK 27 98 - 28 - 1.8/2125=7, 3.6/224=6, 1879=5, 3.6/1872=4...(6) HD2 ARG 52 + QE TYR 259 OK 18 68 - 27 - 3.6/224=7, 1.8/1879=6, 2125=6, 3.6/1872=4...(6) HD2 ARG 52 + QE TYR 59 OK 18 68 - 27 - 3.6/224=6, 1.8/1879=6, 2125=6, 3.6/1872=4...(6) HB2 HIS 75 - QE TYR 259 lone 1 71 - 2 - HB2 HIS 75 - QE TYR 59 lone 1 71 - 2 - HE3 LYS 80 - QE TYR 259 lone 1 99 - 1 - HE3 LYS 80 - QE TYR 59 lone 1 99 - 1 - HE3 LYS 67 - QE TYR 59 lone 1 93 - 1 - HE3 LYS 67 - QE TYR 259 lone 1 93 - 1 - HG SER 63 - QE TYR 259 lone 1 71 - 1 - HG SER 63 - QE TYR 59 lone 1 71 - 1 - HD2 ARG 94 - QE TYR 59 lone 0 68 - 1 - HD2 ARG 94 - QE TYR 259 lone 0 68 - 1 - HE3 LYS 76 - QE TYR 59 lone 0 68 - 1 - HE3 LYS 76 - QE TYR 259 lone 0 68 - 1 - Peak 222 from c13noar.peaks (2.95, 6.70, 118.28 ppm; 3.71 A): 8 out of 20 assignments used, quality = 0.94: HB2 TYR 59 + QE TYR 59 OK 63 99 - 63 - 4.4=59, 4.0/820=4, 1777/7.9=1 HB2 TYR 59 + QE TYR 259 OK 46 99 - 47 - 2287/2.2=12, 2.5/218=10, 2294=6, ~2292=5...(11) HD2 ARG 52 + QE TYR 259 OK 28 85 - 33 - 1.8/221=11, 2125=7, 3.6/224=7, 3.6/1872=4...(6) * HD2 ARG 52 + QE TYR 59 OK 27 85 - 32 - 1.8/221=10, 2125=7, 3.6/224=7, 3.6/1872=4...(6) HD2 ARG 58 + QE TYR 259 OK 14 100 - 14 - 1773/4.4=2, 2151/6.5=2, 88/2.2=2, 6.2/820=2...(6) HB2 CYS 53 + QE TYR 59 OK 13 81 - 16 - 88/2.2=3, 1773/4.4=2, 7.2/224=2, 7.0/1574=2...(7) HB2 CYS 53 + QE TYR 259 OK 13 81 - 16 - 88/2.2=3, 1773/4.4=3, 7.2/224=2, 7.0/1574=2...(6) HD2 ARG 58 + QE TYR 59 OK 12 100 - 12 - 2151/6.4=2, 88/2.2=2, 1773/4.4=2, 246/5.7=1 HB3 ASP 62 - QE TYR 259 poor 10 89 - 11 - 88/2.2=3, 1773/4.4=2, ~95=2, 6.2/219=1 HB3 ASP 62 - QE TYR 59 lone 9 89 - 10 - 88/2.2=2, 1773/4.4=2, ~95=2 HB3 HIS 69 - QE TYR 59 lone 8 99 - 8 - 6.1/1518=4, ~89=1, 1419/4.4=1 HB3 HIS 69 - QE TYR 259 lone 8 99 - 8 - 6.1/1518=4, ~89=1, 1419/4.4=1 HB2 HIS 75 - QE TYR 259 lone 1 83 - 2 - HB2 HIS 75 - QE TYR 59 lone 1 83 - 2 - HD2 ARG 94 - QE TYR 259 lone 1 85 - 1 - HD2 ARG 94 - QE TYR 59 lone 1 85 - 1 - HG SER 63 - QE TYR 59 lone 1 83 - 1 - HG SER 63 - QE TYR 259 lone 1 83 - 1 - HE3 LYS 76 - QE TYR 59 lone 1 85 - 1 - HE3 LYS 76 - QE TYR 259 lone 1 85 - 1 - Peak 223 from c13noar.peaks (1.58, 6.70, 118.28 ppm; 4.08 A): 8 out of 10 assignments used, quality = 0.84: HB2 ARG 52 + QE TYR 259 OK 33 60 - 54 - 1.8/224=12, 90/2.2=9, 3.6/221=8, ~91=8...(11) * HB2 ARG 52 + QE TYR 59 OK 32 60 - 54 - 1.8/224=12, 90/2.2=8, 3.6/221=8, ~91=7...(11) HG LEU 50 + QE TYR 259 OK 24 100 - 24 - 2.1/301=7, 7.4/220=4, 90/2.2=4, 7.4/2079=3...(6) HG LEU 50 + QE TYR 59 OK 23 100 - 23 - 2.1/301=7, 7.4/220=4, 90/2.2=4, 7.4/2079=3...(6) HB2 LEU 82 + QE TYR 59 OK 13 89 - 15 - 3.1/2526=8, 90/2.2=3, ~94=2 HB2 LEU 82 + QE TYR 259 OK 13 89 - 14 - 3.1/2526=8, 90/2.2=3, ~94=1 HB3 LEU 79 + QE TYR 259 OK 11 71 - 16 - 3.1/228=4, 90/2.2=3, 1.8/224=2, ~91=2 HB3 LEU 79 + QE TYR 59 OK 11 71 - 16 - 3.1/228=3, 90/2.2=3, 1.8/224=2, ~91=2 HG3 LYS 77 - QE TYR 259 lone 4 99 - 4 - 1.8/224=1 HG3 LYS 77 - QE TYR 59 lone 4 99 - 4 - 1.8/224=1 Peak 224 from c13noar.peaks (1.42, 6.70, 118.28 ppm; 3.82 A): 3 out of 14 assignments used, quality = 0.70: HB3 ARG 52 + QE TYR 259 OK 42 90 - 47 - 91/2.2=9, 3.6/221=7, 1.8/223=7, ~1873=6...(10) * HB3 ARG 52 + QE TYR 59 OK 42 90 - 46 - 91/2.2=9, 3.6/221=7, 1.8/223=6, ~1873=6...(10) QB ALA 57 + QE TYR 59 OK 11 76 - 14 - 8.2=10, 6.2/820=3, 7.9/222=1 HB2 LEU 79 - QE TYR 259 poor 8 68 - 12 - 3.1/228=3, 91/2.2=3, 1.8/223=2, ~90=2 HB2 LEU 79 - QE TYR 59 poor 8 68 - 12 - 3.1/228=3, 91/2.2=3, 1.8/223=2, ~90=2 QB ALA 57 - QE TYR 259 lone 5 76 - 7 - 6.9/218=2, 6.2/820=2, 7.9/2294=1 HG2 LYS 77 - QE TYR 259 lone 4 100 - 4 - HG2 LYS 77 - QE TYR 59 lone 4 100 - 4 - HG2 ARG 78 - QE TYR 259 lone 3 96 - 4 - HG2 ARG 78 - QE TYR 59 lone 3 96 - 3 - QB ALA 39 - QE TYR 259 lone 3 100 - 3 - 91/2.2=1 QB ALA 39 - QE TYR 59 lone 3 100 - 3 - 91/2.2=1 QB ALA 55 - QE TYR 259 lone 3 99 - 3 - QB ALA 55 - QE TYR 59 lone 3 99 - 3 - Peak 228 from c13noar.peaks (0.60, 6.70, 118.28 ppm; 3.60 A): 2 out of 4 assignments used, quality = 0.47: QD1 LEU 45 + QE TYR 259 OK 27 76 - 36 - 93/2.2=12, 2.1/2003=7, 2670=7, ~2008=7...(7) QD1 LEU 45 + QE TYR 59 OK 27 76 - 35 - 93/2.2=12, 2.1/2003=7, 2670=7, ~2008=6...(6) QD1 LEU 79 - QE TYR 259 lone 7 83 - 9 - 93/2.2=2, 3.1/223=2, 3.1/224=1, ~91=1 QD1 LEU 79 - QE TYR 59 lone 7 83 - 8 - 93/2.2=2, 3.1/223=2, 3.1/224=1, ~91=1 Reference assignment not found: QD2 LEU 45 - QE TYR 59 Peak 229 from c13noar.peaks (6.79, 6.79, 118.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 87 + QE TYR 87 OK 100 100 - 100 Peak 230 from c13noar.peaks (7.12, 6.79, 118.33 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * QD TYR 87 + QE TYR 87 OK 100 100 - 100 - 2.2=100 QD TYR 87 - QE TYR 287 OK 15 100 - 15 - 74=6, 1805/4.4=2, ~1805=2, 2.5/235=1...(6) HD22 ASN 65 - QE TYR 287 lone 0 68 - 0 - HD22 ASN 65 - QE TYR 87 lone 0 68 - 0 - HD2 HIS 75 - QE TYR 287 lone 0 100 - 0 - HD2 HIS 75 - QE TYR 87 lone 0 100 - 0 - Peak 231 from c13noar.peaks (5.81, 6.79, 118.33 ppm; 4.48 A): 0 out of 0 assignments used, low quality = 0.00: Peak 232 from c13noar.peaks (4.52, 6.79, 118.33 ppm; 4.53 A): 0 out of 2 assignments used, low quality = 0.35: HA ARG 58 - QE TYR 287 OK 20 100 - 20 - 3.0/239=13, ~82=7 HA ARG 58 - QE TYR 87 OK 20 100 - 20 - 3.0/239=12, ~82=7 Peak 233 from c13noar.peaks (3.86, 6.79, 118.33 ppm; 4.40 A): 5 out of 14 assignments used, quality = 0.70: HD2 PRO 43 + QE TYR 287 OK 34 87 - 40 - 1.8/234=20, 3.0/236=7, 2.3/237=6, 3.0/237=5...(7) HD2 PRO 43 + QE TYR 87 OK 34 87 - 39 - 1.8/234=19, 3.0/236=7, 2.3/237=6, 3.0/237=5...(6) HB2 SER 100 + QE TYR 287 OK 12 97 - 13 - 7.3/2561=5, 7.3/2562=5, 67/8.8=2, 953/6.5=1 HB3 SER 88 + QE TYR 87 OK 11 85 - 13 - 953/6.5=6, 6.9/235=6 HB2 SER 100 + QE TYR 87 OK 11 97 - 11 - 7.3/2561=5, 7.3/2562=4 HA LEU 79 - QE TYR 287 lone 8 98 - 8 - 3.0/238=3, ~271=1, ~81=1 HA LEU 79 - QE TYR 87 lone 8 98 - 8 - 3.0/238=3, ~271=1, ~81=1 HB3 SER 88 - QE TYR 287 lone 5 85 - 6 - 6.9/235=2, 7.3/74=2 HD3 PRO 37 - QE TYR 287 lone 4 100 - 4 - 2.3/237=1 HD2 PRO 37 - QE TYR 287 lone 4 100 - 4 - 2.3/237=1 HD3 PRO 37 - QE TYR 87 lone 4 100 - 4 - 2.3/237=1 HD2 PRO 37 - QE TYR 87 lone 4 100 - 4 - 2.3/237=1 HA THR 64 - QE TYR 287 lone 1 99 - 1 - HA THR 64 - QE TYR 87 lone 1 99 - 1 - Peak 234 from c13noar.peaks (3.67, 6.79, 118.33 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.52: HD3 PRO 43 + QE TYR 287 OK 31 97 - 31 - 1.8/233=9, 3.0/236=6, 2.3/237=6, 3.0/237=5...(7) HD3 PRO 43 + QE TYR 87 OK 30 97 - 31 - 1.8/233=9, 3.0/236=6, 2.3/237=6, 3.0/237=5...(7) HA3 GLY 49 - QE TYR 287 lone 1 89 - 1 - HA3 GLY 49 - QE TYR 87 lone 1 89 - 1 - Peak 235 from c13noar.peaks (3.04, 6.79, 118.33 ppm; 4.10 A): 6 out of 8 assignments used, quality = 0.95: * HB3 TYR 87 + QE TYR 87 OK 83 100 - 83 - 4.5=78, ~76=11, 250/6.5=7, 956/6.5=6 HB3 TYR 87 + QE TYR 287 OK 26 100 - 26 - 78/2.2=9, 2.5/74=6, ~76=4, 250/6.5=3...(6) HB2 TYR 101 + QE TYR 287 OK 24 78 - 31 - 2561=15, 1.8/2562=14, 78/2.2=4 HB2 TYR 101 + QE TYR 87 OK 24 78 - 31 - 2561=15, 1.8/2562=13, 78/2.2=4 HB3 PHE 41 + QE TYR 287 OK 13 99 - 13 - 7.0/234=5, 7.0/233=2, 6.6/236=2, 78/2.2=1 HB3 PHE 41 + QE TYR 87 OK 13 99 - 13 - 7.0/234=5, 7.0/233=2, 6.6/236=2, 78/2.2=1 HE3 LYS 73 - QE TYR 287 lone 1 76 - 1 - HE3 LYS 73 - QE TYR 87 lone 1 76 - 1 - Peak 236 from c13noar.peaks (2.37, 6.79, 118.33 ppm; 4.38 A): 4 out of 10 assignments used, quality = 0.66: HB2 PRO 43 + QE TYR 287 OK 26 73 - 36 - 3.0/234=16, 3.0/233=8, 1.8/237=7, 2.3/237=6...(6) HB2 PRO 43 + QE TYR 87 OK 26 73 - 36 - 3.0/234=16, 3.0/233=8, 1.8/237=6, 2.3/237=6...(6) HB3 ASP 42 + QE TYR 287 OK 21 90 - 23 - 4.8/234=10, 4.8/233=5, 79/2.2=4, 6.6/237=2 HB3 ASP 42 + QE TYR 87 OK 21 90 - 23 - 4.8/234=10, 4.8/233=5, 79/2.2=3, 6.6/237=2 HG2 GLN 89 - QE TYR 87 poor 8 63 - 12 - 79/2.2=6, ~79=5 HG3 GLN 89 - QE TYR 87 poor 8 63 - 12 - 79/2.2=6, ~79=5 HG2 GLN 89 - QE TYR 287 lone 6 63 - 9 - 79/2.2=4, ~79=3 HG3 GLN 89 - QE TYR 287 lone 6 63 - 9 - 79/2.2=4, ~79=3 HG2 GLN 81 - QE TYR 287 lone 1 60 - 2 - HG2 GLN 81 - QE TYR 87 lone 1 60 - 2 - Peak 237 from c13noar.peaks (2.02, 6.79, 118.33 ppm; 4.00 A): 6 out of 18 assignments used, quality = 0.84: HG3 PRO 43 + QE TYR 287 OK 33 100 - 34 - 2.3/234=15, 2.3/233=7, 2.3/236=6, 80/2.2=3...(6) HG3 PRO 43 + QE TYR 87 OK 33 100 - 33 - 2.3/234=15, 2.3/233=7, 2.3/236=6, 80/2.2=3...(6) HB3 PRO 43 + QE TYR 287 OK 33 100 - 33 - 3.0/234=13, 1.8/236=7, 3.0/233=6, 80/2.2=3...(7) HB3 PRO 43 + QE TYR 87 OK 32 100 - 32 - 3.0/234=13, 1.8/236=7, 3.0/233=6, 80/2.2=3...(7) HB2 GLU 85 + QE TYR 87 OK 13 100 - 13 - 80/2.2=3, ~76=3, 2332/5.7=2, 1813/4.5=2...(6) HB2 GLU 85 + QE TYR 287 OK 10 100 - 10 - 80/2.2=2, ~76=2, 1813/4.4=1, 331/6.5=1...(6) HG3 ARG 78 - QE TYR 287 lone 9 99 - 9 - 1.8/238=2, ~81=2, ~271=1 HG3 ARG 78 - QE TYR 87 lone 9 99 - 9 - 1.8/238=2, ~81=2, ~271=1 HG2 PRO 37 - QE TYR 287 lone 7 100 - 7 - 2052/234=2 HB3 GLU 90 - QE TYR 87 lone 7 100 - 7 - 331/6.5=1, 80/2.2=1, 1813/4.5=1 HG2 PRO 37 - QE TYR 87 lone 7 100 - 7 - 2052/234=2 ! HB3 GLU 91 - QE TYR 87 lone 5 99 - 5 - 1813/4.5=1 HB3 GLU 90 - QE TYR 287 lone 5 100 - 5 - HB3 GLU 91 - QE TYR 287 lone 4 99 - 4 - 1813/4.4=1 HB3 GLU 40 - QE TYR 287 lone 2 60 - 3 - HB3 GLU 40 - QE TYR 87 lone 2 60 - 3 - HG3 PRO 46 - QE TYR 287 lone 2 98 - 2 - HG3 PRO 46 - QE TYR 87 lone 2 98 - 2 - Peak 238 from c13noar.peaks (1.45, 6.79, 118.33 ppm; 3.97 A): 0 out of 24 assignments used, low quality = 0.25: HB3 ARG 52 - QE TYR 287 OK 14 97 - 14 - ~1916=6, 271/2.2=5, 1814/4.4=3 HB3 ARG 52 - QE TYR 87 OK 13 97 - 14 - ~1916=6, 271/2.2=5, 1814/4.5=3 HB2 LEU 79 - QE TYR 287 lone 7 100 - 7 - 271/2.2=2, 3.0/233=1, ~2624=1 HB2 LEU 79 - QE TYR 87 lone 7 100 - 6 - 271/2.2=2, 3.0/233=1, ~2624=1 ! QB ALA 92 - QE TYR 87 lone 6 97 - 6 - 271/2.2=2, 1814/4.5=2 HG2 ARG 78 - QE TYR 287 lone 6 92 - 6 - 271/2.2=2, 1.8/237=2 HG2 ARG 78 - QE TYR 87 lone 5 92 - 6 - 271/2.2=2, 1.8/237=2 QB ALA 92 - QE TYR 287 lone 5 97 - 5 - 271/2.2=2, 1814/4.4=2 HG2 LYS 80 - QE TYR 287 lone 2 85 - 3 - HG2 LYS 80 - QE TYR 87 lone 2 85 - 3 - QB ALA 39 - QE TYR 287 lone 2 71 - 3 - QB ALA 39 - QE TYR 87 lone 2 71 - 3 - HG3 LYS 80 - QE TYR 287 lone 2 73 - 3 - HG3 LYS 80 - QE TYR 87 lone 2 73 - 3 - QB ALA 55 - QE TYR 287 lone 1 85 - 2 - QB ALA 55 - QE TYR 87 lone 1 85 - 2 - HD2 LYS 80 - QE TYR 287 lone 1 60 - 2 - HD2 LYS 80 - QE TYR 87 lone 1 60 - 2 - HG3 LYS 67 - QE TYR 287 lone 1 73 - 2 - HG3 LYS 67 - QE TYR 87 lone 1 73 - 1 - HG2 LYS 77 - QE TYR 287 lone 1 73 - 1 - HG2 LYS 77 - QE TYR 87 lone 1 73 - 1 - QB ALA 96 - QE TYR 287 lone 1 73 - 1 - QB ALA 96 - QE TYR 87 lone 1 73 - 1 - Peak 239 from c13noar.peaks (0.97, 6.79, 118.33 ppm; 4.47 A): 2 out of 6 assignments used, quality = 0.57: HB2 ARG 58 + QE TYR 287 OK 35 97 - 36 - 3.0/232=16, 1526=12, 82/2.2=12 HB2 ARG 58 + QE TYR 87 OK 35 97 - 36 - 3.0/232=15, 1526=12, 82/2.2=12 QG2 VAL 84 - QE TYR 87 poor 9 83 - 11 - 82/2.2=7, ~77=2 QG2 VAL 84 - QE TYR 287 lone 7 83 - 8 - 82/2.2=5, ~77=2 QD1 LEU 54 - QE TYR 287 lone 2 99 - 2 - 82/2.2=1 QD1 LEU 54 - QE TYR 87 lone 2 99 - 2 - 82/2.2=1 Peak 240 from c13noar.peaks (0.39, 6.79, 118.33 ppm; 4.55 A): 0 out of 0 assignments used, low quality = 0.00: Peak 241 from c13noar.peaks (8.74, 6.94, 120.17 ppm; 4.23 A): 0 out of 0 assignments used, low quality = 0.00: Peak 242 from c13noar.peaks (6.77, 7.07, 132.94 ppm; 2.75 A): 0 out of 0 assignments used, low quality = 0.00: Peak 243 from c13noar.peaks (8.51, 7.07, 132.94 ppm; 4.10 A): 0 out of 0 assignments used, low quality = 0.00: Peak 244 from c13noar.peaks (8.76, 7.07, 132.94 ppm; 4.35 A): 0 out of 0 assignments used, low quality = 0.00: Peak 245 from c13noar.peaks (4.54, 7.07, 132.94 ppm; 4.22 A): 0 out of 0 assignments used, low quality = 0.00: Peak 246 from c13noar.peaks (4.67, 7.07, 132.94 ppm; 4.42 A): 0 out of 0 assignments used, low quality = 0.00: Peak 247 from c13noar.peaks (4.95, 7.07, 132.94 ppm; 4.30 A): 0 out of 0 assignments used, low quality = 0.00: Peak 248 from c13noar.peaks (3.05, 7.07, 132.94 ppm; 3.38 A): 0 out of 0 assignments used, low quality = 0.00: Peak 249 from c13noar.peaks (2.56, 7.07, 132.94 ppm; 3.54 A): 0 out of 0 assignments used, low quality = 0.00: Peak 250 from c13noar.peaks (2.89, 7.07, 132.94 ppm; 3.35 A): 0 out of 0 assignments used, low quality = 0.00: Peak 251 from c13noar.peaks (0.26, 7.07, 132.94 ppm; 3.82 A): 0 out of 0 assignments used, low quality = 0.00: Peak 255 from c13noar.peaks (2.79, 5.88, 128.39 ppm; 4.55 A): 2 out of 8 assignments used, quality = 0.63: HB3 CYS 53 + HZ PHE 260 OK 39 91 - 44 - 2246/2.2=18, ~2242=14, ~152=10, 1.8/187=7 * HB3 CYS 53 + HZ PHE 60 OK 39 91 - 43 - 2246/2.2=18, ~2242=13, ~152=9, 1.8/187=7 HB3 ASN 38 - HZ PHE 260 lone 5 95 - 6 - 153/2.2=1, 2559/3.8=1 HB3 ASN 38 - HZ PHE 60 lone 5 95 - 5 - 153/2.2=1, 2559/3.8=1 HB2 ASP 74 - HZ PHE 260 lone 1 69 - 2 - HB2 ASP 74 - HZ PHE 60 lone 1 69 - 2 - HB2 ASP 36 - HZ PHE 260 lone 0 56 - 1 - HB2 ASP 36 - HZ PHE 60 lone 0 56 - 1 - Peak 256 from c13noar.peaks (0.28, 6.53, 129.62 ppm; 4.46 A): 2 out of 2 assignments used, quality = 0.97: QD1 LEU 66 + QD PHE 270 OK 83 100 - 83 - 141/2.2=21, 160/3.8=15, 2.1/172=15, ~140=13...(22) * QD1 LEU 66 + QD PHE 70 OK 82 100 - 82 - 141/2.2=21, 160/3.8=15, 2.1/172=15, ~140=13...(22) Peak 258 from c13noar.peaks (3.05, 6.20, 128.10 ppm; 4.57 A): 0 out of 8 assignments used, low quality = 0.00: HB3 PHE 41 - HD2 HIS 269 lone 5 100 - 5 - 1614/297=3, 1612/4.6=1 HB3 PHE 41 - HD2 HIS 69 lone 5 100 - 5 - 1614/297=3, 1612/4.8=1 HB3 TYR 87 - HD2 HIS 69 lone 1 100 - 1 - HB3 TYR 87 - HD2 HIS 269 lone 1 100 - 1 - HE3 LYS 73 - HD2 HIS 269 lone 1 87 - 1 - HE3 LYS 73 - HD2 HIS 69 lone 1 87 - 1 - HB2 TYR 101 - HD2 HIS 269 lone 1 88 - 1 - HB2 TYR 101 - HD2 HIS 69 lone 1 88 - 1 - Peak 259 from c13noar.peaks (5.90, 5.88, 128.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HZ PHE 60 + HZ PHE 60 OK 94 94 - 100 Peak 260 from c13noar.peaks (1.66, 7.12, 120.18 ppm; 3.93 A): 6 out of 10 assignments used, quality = 0.77: HG3 LYS 76 + HD2 HIS 275 OK 35 90 - 39 - 1.8/217=10, 2681=6, 1922/5.9=5, 4.1/1964=5...(12) * HG3 LYS 76 + HD2 HIS 75 OK 31 90 - 35 - 1.8/217=9, 2681=6, 4.1/1964=5, 1922/6.4=5...(10) HD3 LYS 76 + HD2 HIS 275 OK 21 70 - 30 - 3.0/217=8, 3.0/2681=7, 5.0/1964=4, 3.0/202=4...(9) HD3 LYS 76 + HD2 HIS 75 OK 20 70 - 28 - 3.0/217=8, 3.0/2681=6, 5.0/1964=5, 3.0/202=3...(8) HG2 ARG 71 + HD2 HIS 275 OK 11 68 - 16 - 7.4/287=4, 7.2/2456=4, 8.0/201=3, 3.0/214=3 HG2 ARG 71 + HD2 HIS 75 OK 10 68 - 15 - 7.4/287=4, 7.2/2456=3, 8.0/201=3, 3.0/214=3 HG3 LYS 73 - HD2 HIS 275 lone 4 100 - 4 - 528/5.8=1 HG3 LYS 73 - HD2 HIS 75 lone 4 100 - 4 - 528/5.7=2 HB2 LEU 54 - HD2 HIS 275 lone 2 99 - 2 - HB2 LEU 54 - HD2 HIS 75 lone 1 99 - 1 - Peak 261 from c13noar.peaks (3.79, 7.12, 120.18 ppm; 3.75 A): 6 out of 14 assignments used, quality = 0.75: HA PHE 70 + HD2 HIS 275 OK 38 94 - 40 - 3.0/201=15, 2456=14, 3.7/287=12, 1505/4.0=2...(6) * HA PHE 70 + HD2 HIS 75 OK 37 94 - 40 - 3.0/201=15, 2456=13, 3.7/287=11, 2619/4.0=2...(6) HD2 PRO 46 + HD2 HIS 275 OK 11 98 - 11 - 6.9/203=4, 527/5.8=3, 5.3/266=2, 2619/4.0=1 HD2 PRO 46 + HD2 HIS 75 OK 11 98 - 11 - 6.9/203=4, 527/5.7=3, 5.3/266=2, 2619/4.0=1 HA LYS 67 + HD2 HIS 275 OK 10 100 - 10 - 2619/4.0=2, 2189/201=2 HA LYS 67 + HD2 HIS 75 OK 10 100 - 10 - 2619/4.0=2, 2189/201=2 HA THR 68 - HD2 HIS 275 poor 9 82 - 11 - 8.6/201=2, 8.1/2456=2, 8.6/287=2 HA THR 68 - HD2 HIS 75 poor 9 82 - 11 - 8.6/201=2, 8.1/2456=2, 8.6/287=2 HB3 SER 63 - HD2 HIS 275 lone 3 99 - 3 - 2619/4.0=1 HB3 SER 63 - HD2 HIS 75 lone 3 99 - 3 - 2619/4.0=1 HA SER 63 - HD2 HIS 275 lone 3 86 - 3 - HA SER 63 - HD2 HIS 75 lone 3 86 - 3 - HA3 GLY 99 - HD2 HIS 275 lone 0 62 - 1 - HA3 GLY 99 - HD2 HIS 75 lone 0 62 - 1 - Peak 263 from c13noar.peaks (3.09, 7.06, 120.14 ppm; 3.46 A): 0 out of 0 assignments used, low quality = 0.00: Peak 264 from c13noar.peaks (4.07, 6.94, 120.17 ppm; 3.62 A): 0 out of 4 assignments used, low quality = 0.27: HA2 GLY 47 - HD2 HIS 251 OK 14 72 - 20 - 1.8/284=12, 2553=8 HA2 GLY 47 - HD2 HIS 51 OK 14 72 - 20 - 1.8/284=12, 2553=8 HA ASP 62 - HD2 HIS 51 poor 6 47 - 12 - 2144=6, 2.9/1334=4 HA ASP 62 - HD2 HIS 251 poor 5 47 - 12 - 2144=6, 2.9/1334=4 Peak 265 from c13noar.peaks (0.73, 7.12, 120.18 ppm; 4.12 A): 2 out of 4 assignments used, quality = 0.45: QD2 LEU 79 + HD2 HIS 275 OK 26 96 - 28 - 2.1/266=12, 45/4.2=11, 2188/7.8=3, 940/2624=1 * QD2 LEU 79 + HD2 HIS 75 OK 25 96 - 26 - 2.1/266=11, 45/4.2=11, 2188/8.0=3, 940/2624=1 QD2 LEU 66 - HD2 HIS 275 lone 3 60 - 5 - 3.1/214=1 QD2 LEU 66 - HD2 HIS 75 lone 3 60 - 5 - 3.1/214=1 Peak 266 from c13noar.peaks (0.65, 7.12, 120.18 ppm; 4.23 A): 4 out of 4 assignments used, quality = 0.48: QD1 LEU 79 + HD2 HIS 275 OK 20 68 - 30 - 2.1/265=17, 2624=8, 2202/4.2=5, 2203/5.9=1 * QD1 LEU 79 + HD2 HIS 75 OK 19 68 - 28 - 2.1/265=17, 2624=7, 2202/4.2=4, 2203/6.4=1 QD2 LEU 45 + HD2 HIS 275 OK 10 96 - 11 - 6.2/203=7, 2006/5.8=2, 5.3/261=1 QD2 LEU 45 + HD2 HIS 75 OK 10 96 - 11 - 6.2/203=7, 2006/5.7=2, 5.3/261=1 Peak 269 from c13noar.peaks (2.68, 8.35, 140.00 ppm; 4.26 A): 0 out of 4 assignments used, low quality = 0.00: HB3 HIS 51 - HE1 HIS 69 lone 1 78 - 1 - HB3 HIS 51 - HE1 HIS 269 lone 1 78 - 1 - HG3 MET 98 - HE1 HIS 69 lone 1 73 - 1 - HG3 MET 98 - HE1 HIS 269 lone 1 73 - 1 - Reference assignment not found: HB2 CYS 56 - HE1 HIS 69 Peak 270 from c13noar.peaks (3.09, 6.53, 129.62 ppm; 3.23 A): 4 out of 8 assignments used, quality = 0.89: * HB3 PHE 70 + QD PHE 70 OK 76 76 - 100 - 2.4=100 HB3 PHE 70 + QD PHE 270 OK 39 76 - 51 - 1508=7, 3.0/1512=7, 270/3.7=5, ~1508=5...(19) HB3 PHE 60 + QD PHE 270 OK 12 100 - 12 - 1742/4.5=5, 270/3.7=1, 1878/256=1, 237/4.5=1 HB3 PHE 60 + QD PHE 70 OK 12 100 - 12 - 1742/4.3=5, 1878/256=1, 270/3.7=1, 237/4.4=1 HE3 LYS 73 - QD PHE 270 lone 0 76 - 0 - HE3 LYS 73 - QD PHE 70 lone 0 76 - 0 - HB2 TYR 101 - QD PHE 70 lone 0 73 - 0 - HB2 TYR 101 - QD PHE 270 lone 0 73 - 0 - Peak 271 from c13noar.peaks (1.45, 7.11, 133.31 ppm; 4.33 A): 6 out of 24 assignments used, quality = 0.64: HB3 ARG 52 + QD TYR 287 OK 25 96 - 26 - 2.9/1916=11, 238/2.2=6, 1814/2.5=5, 1205/1916=2...(6) HB3 ARG 52 + QD TYR 87 OK 25 96 - 26 - 2.9/1916=11, 238/2.2=6, 1814/2.5=4, 1205/1916=2...(6) * QB ALA 92 + QD TYR 87 OK 12 97 - 12 - 1814/2.5=4, 238/2.2=3, 2.9/75=2, 5.7/75=1 HB2 LEU 79 + QD TYR 287 OK 11 100 - 11 - 238/2.2=3, 3.1/2624=2, 1814/2.5=2, ~233=1 HB2 LEU 79 + QD TYR 87 OK 11 100 - 11 - 238/2.2=3, 3.1/2624=2, 1814/2.5=2, ~233=1 QB ALA 92 + QD TYR 287 OK 10 97 - 10 - 1814/2.5=3, 238/2.2=2, 2.9/75=1 HG2 ARG 78 - QD TYR 287 poor 9 90 - 10 - 238/2.2=3, 1.8/80=1, 1814/2.5=1, ~237=1 HG2 ARG 78 - QD TYR 87 lone 9 90 - 10 - 238/2.2=2, 1.8/80=1, 1814/2.5=1, ~237=1 HG2 LYS 80 - QD TYR 287 lone 5 87 - 5 - 238/2.2=1 HG2 LYS 80 - QD TYR 87 lone 4 87 - 5 - 238/2.2=1 HG3 LYS 80 - QD TYR 287 lone 4 76 - 5 - HG3 LYS 80 - QD TYR 87 lone 4 76 - 5 - HG2 LYS 77 - QD TYR 287 lone 3 71 - 5 - 6.9/1964=2 QB ALA 39 - QD TYR 287 lone 3 68 - 5 - 238/2.2=1 QB ALA 39 - QD TYR 87 lone 3 68 - 5 - 238/2.2=1 HG2 LYS 77 - QD TYR 87 lone 3 71 - 4 - 6.9/1964=1 QB ALA 55 - QD TYR 287 lone 2 83 - 3 - QB ALA 55 - QD TYR 87 lone 2 83 - 3 - HD2 LYS 80 - QD TYR 287 lone 2 63 - 3 - HD2 LYS 80 - QD TYR 87 lone 2 63 - 3 - QB ALA 96 - QD TYR 287 lone 2 76 - 3 - QB ALA 96 - QD TYR 87 lone 2 76 - 3 - HG3 LYS 67 - QD TYR 287 lone 2 76 - 2 - 1814/2.5=1 HG3 LYS 67 - QD TYR 87 lone 2 76 - 2 - 1814/2.5=1 Peak 272 from c13noar.peaks (2.93, 6.53, 129.62 ppm; 4.26 A): 4 out of 12 assignments used, quality = 0.84: HB2 CYS 53 + QD PHE 270 OK 43 100 - 43 - ~133=9, ~136=9, 2248/2.2=7, ~2251=7...(11) * HB2 CYS 53 + QD PHE 70 OK 42 100 - 42 - ~133=9, ~136=8, 2248/2.2=7, ~2251=6...(11) HB3 HIS 69 + QD PHE 70 OK 33 63 - 52 - 7.1=22, 4.0/164=14, 4.5/243=10, 6.1/1512=7...(9) HB3 HIS 69 + QD PHE 270 OK 28 63 - 45 - 4.0/164=15, 4.5/243=7, 6.1/1512=5, 4.0/167=4...(14) HB2 TYR 59 - QD PHE 270 lone 4 63 - 7 - 6.9/270=1 HB2 TYR 59 - QD PHE 70 lone 4 63 - 7 - HB3 ASP 62 - QD PHE 270 lone 4 100 - 4 - HB3 ASP 62 - QD PHE 70 lone 4 100 - 4 - HD2 ARG 58 - QD PHE 270 lone 2 81 - 3 - HD2 ARG 58 - QD PHE 70 lone 2 81 - 3 - HB3 ASP 74 - QD PHE 70 lone 1 60 - 2 - HB3 ASP 74 - QD PHE 270 lone 1 60 - 2 - Peak 273 from c13noar.peaks (3.78, 6.20, 127.65 ppm; 4.34 A): 0 out of 0 assignments used, low quality = 0.00: Peak 274 from c13noar.peaks (2.56, 6.20, 127.65 ppm; 4.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 276 from c13noar.peaks (1.30, 6.72, 130.65 ppm; 4.06 A): 6 out of 6 assignments used, quality = 0.63: HG13 ILE 61 + QE PHE 260 OK 19 64 - 30 - 2.1/157=6, 111/2.2=4, 7.1/147=3, ~114=3...(11) HG13 ILE 61 + QE PHE 60 OK 18 64 - 29 - 2.1/157=7, 111/2.2=4, 7.4/151=3, ~114=3...(11) HG LEU 45 + QE PHE 260 OK 14 93 - 15 - 2.1/2003=5, 2.1/2670=3, ~2671=2, 111/2.2=1 HB3 LEU 50 + QE PHE 60 OK 13 87 - 15 - 3.1/157=2, 7.7/1574=2, 1666/6.7=1, 111/2.2=1...(6) HB3 LEU 50 + QE PHE 260 OK 13 87 - 15 - 3.1/157=2, 7.7/1574=2, 1666/6.5=2, 111/2.2=1...(6) HG LEU 45 + QE PHE 60 OK 12 93 - 13 - 2.1/2003=4, 2.1/2670=2, ~2671=2, 111/2.2=1 Peak 277 from c13noar.peaks (0.97, 6.72, 130.65 ppm; 4.00 A): 4 out of 6 assignments used, quality = 0.84: HB2 ARG 58 + QE PHE 260 OK 56 95 - 59 - 1530/2.2=10, 4.0/663=9, 2475=8, ~1529=8...(18) * HB2 ARG 58 + QE PHE 60 OK 54 95 - 57 - 1530/2.2=9, 4.0/663=8, 2475=8, ~2476=8...(17) QD1 LEU 54 + QE PHE 260 OK 10 98 - 11 - 7.2/758=4, 7.1/152=3, 7.1/153=2 QD1 LEU 54 + QE PHE 60 OK 10 98 - 10 - 7.2/758=4, 7.1/152=3, 7.1/153=2 QG2 VAL 84 - QE PHE 260 lone 2 81 - 2 - QG2 VAL 84 - QE PHE 60 lone 2 81 - 2 - Peak 278 from c13noar.peaks (1.33, 5.88, 128.39 ppm; 4.71 A): 6 out of 12 assignments used, quality = 0.93: HB3 ARG 58 + HZ PHE 260 OK 60 98 - 62 - 1523/2.2=16, 2476=15, ~277=13, ~2475=13...(13) * HB3 ARG 58 + HZ PHE 60 OK 59 98 - 60 - 1523/2.2=15, 2476=14, ~277=13, ~2475=13...(12) HG13 ILE 61 + HZ PHE 260 OK 26 98 - 27 - 111/3.8=6, 156/2.2=5, ~157=5, 7.1/102=4...(7) HG13 ILE 61 + HZ PHE 60 OK 23 98 - 24 - 111/3.8=5, ~157=5, 156/2.2=4, 1590/8.5=3...(6) HG LEU 45 + HZ PHE 260 OK 11 86 - 12 - ~2003=4, ~2670=3, 276/2.2=2, 111/3.8=2 HG LEU 45 + HZ PHE 60 OK 10 86 - 12 - ~2003=4, ~2670=3, 276/2.2=2, 111/3.8=2 HB3 LEU 50 - HZ PHE 60 lone 8 92 - 9 - 276/2.2=2, 111/3.8=2, ~157=2, 1666/8.5=1 HB3 LEU 50 - HZ PHE 260 lone 8 92 - 9 - 276/2.2=2, 111/3.8=2, ~157=2, 1666/8.3=1 HG2 ARG 94 - HZ PHE 60 lone 4 95 - 4 - 156/2.2=1 HG2 ARG 94 - HZ PHE 260 lone 4 95 - 4 - 156/2.2=1 HG LEU 79 - HZ PHE 60 lone 1 59 - 1 - HG LEU 79 - HZ PHE 260 lone 1 59 - 1 - Peak 279 from c13noar.peaks (0.93, 7.30, 131.81 ppm; 4.53 A): 4 out of 12 assignments used, quality = 0.95: QD1 LEU 50 + QE PHE 241 OK 68 100 - 68 - 2510/2.2=15, ~321=10, ~2507=10, 2107/4.4=9...(22) * QD1 LEU 50 + QE PHE 41 OK 68 100 - 68 - 2510/2.2=15, ~321=10, ~2507=10, 2107/4.4=9...(20) QD1 ILE 61 + QE PHE 241 OK 28 100 - 28 - 2158/2.2=6, 7.5/126=5, ~1585=3, ~1589=3...(8) QD1 ILE 61 + QE PHE 41 OK 28 100 - 28 - 2158/2.2=6, 7.5/126=5, ~1585=3, ~1589=3...(8) HG LEU 66 - QE PHE 241 OK 14 100 - 14 - 2648/2.2=3, 2648=3, 125/2.2=2, 157/126=1 HG LEU 66 - QE PHE 41 OK 14 100 - 14 - 2648/2.2=3, 2648=3, 125/2.2=2, 157/126=1 HB2 ARG 58 - QE PHE 241 lone 6 63 - 9 - 2475/126=1, 1610/4.4=1, 4.4/1527=1 HB2 ARG 58 - QE PHE 41 lone 6 63 - 9 - 2475/126=1, 1610/4.4=1 QG2 VAL 84 - QE PHE 41 lone 5 85 - 5 - 7.1/129=1 QG2 VAL 84 - QE PHE 241 lone 4 85 - 5 - 7.1/129=1 QD2 LEU 82 - QE PHE 41 lone 2 67 - 2 - QD2 LEU 82 - QE PHE 241 lone 2 67 - 2 - Peak 280 from c13noar.peaks (7.16, 7.30, 131.81 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 41 + QE PHE 41 OK 100 100 - 100 - 2.2=100 QD PHE 41 - QE PHE 241 OK 20 100 - 20 - 117=6, 2.4/128=3, 1615/4.4=2, ~1615=2...(6) HD22 ASN 65 - QE PHE 41 lone 1 89 - 1 - HD22 ASN 65 - QE PHE 241 lone 1 89 - 1 - Peak 281 from c13noar.peaks (0.65, 6.70, 118.28 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.77: QD2 LEU 45 + QE TYR 259 OK 52 100 - 52 - 2008/2.2=10, 2003=10, 2.1/2670=10, ~93=9...(14) QD2 LEU 45 + QE TYR 59 OK 51 100 - 52 - 2008/2.2=10, 2003=10, 2.1/2670=10, ~93=9...(13) QD1 LEU 79 - QE TYR 259 lone 6 83 - 8 - 3.1/223=2, 3.1/224=2, ~91=1, ~90=1 QD1 LEU 79 - QE TYR 59 lone 6 83 - 8 - 3.1/223=2, 3.1/224=2, ~91=1, ~90=1 Peak 283 from c13noar.peaks (8.80, 6.95, 120.34 ppm; 4.29 A): 4 out of 6 assignments used, quality = 0.95: * H HIS 51 + HD2 HIS 51 OK 75 100 - 75 - 5.5=47, 4.0/191=19, 4.0/192=18, 1018/6.4=7...(13) H HIS 51 + HD2 HIS 251 OK 63 100 - 63 - 433=20, 430/4.0=11, 432/4.0=11, 4.0/191=10...(14) H ILE 61 + HD2 HIS 51 OK 25 100 - 25 - 6.1/2144=5, 4.6/1334=5, 750/6.4=4, 1486/4.0=3...(8) H ILE 61 + HD2 HIS 251 OK 22 100 - 22 - 6.1/2144=5, 4.6/1334=5, 750/6.0=4, 1486/4.0=3...(6) H ASN 65 - HD2 HIS 51 lone 7 80 - 8 - 1484/4.0=1, 1486/4.0=1 H ASN 65 - HD2 HIS 251 lone 6 80 - 8 - 1484/4.0=1, 1486/4.0=1 Peak 284 from c13noar.peaks (4.20, 6.95, 120.34 ppm; 3.65 A): 0 out of 12 assignments used, low quality = 0.29: HA3 GLY 47 - HD2 HIS 251 OK 16 100 - 16 - 1.8/190=14 ! HA3 GLY 47 - HD2 HIS 51 OK 16 100 - 16 - 1.8/190=14 HA CYS 56 - HD2 HIS 51 lone 1 100 - 1 - HA CYS 56 - HD2 HIS 251 lone 1 100 - 1 - HA ALA 92 - HD2 HIS 51 lone 0 99 - 0 - HA ALA 92 - HD2 HIS 251 lone 0 99 - 0 - HA ARG 94 - HD2 HIS 251 lone 0 78 - 0 - HA ARG 94 - HD2 HIS 51 lone 0 78 - 0 - HB3 SER 72 - HD2 HIS 251 lone 0 71 - 0 - HB3 SER 72 - HD2 HIS 51 lone 0 71 - 0 - HA GLU 93 - HD2 HIS 51 lone 0 65 - 0 - HA GLU 93 - HD2 HIS 251 lone 0 65 - 0 - Peak 285 from c13noar.peaks (4.11, 6.95, 120.34 ppm; 3.42 A): 4 out of 18 assignments used, quality = 0.47: HA2 GLY 47 + HD2 HIS 251 OK 16 73 - 22 - 1.8/284=15, 2553=8 * HA2 GLY 47 + HD2 HIS 51 OK 16 73 - 22 - 1.8/284=15, 2553=8 HA ASP 62 + HD2 HIS 51 OK 14 94 - 14 - 2144=9, 2.9/1334=4, 6.1/283=1 HA ASP 62 + HD2 HIS 251 OK 13 94 - 14 - 2144=9, 2.9/1334=4 HB THR 64 - HD2 HIS 51 lone 2 71 - 2 - 8.9/2144=1 HB THR 64 - HD2 HIS 251 lone 2 71 - 2 - 8.9/2144=1 HA HIS 75 - HD2 HIS 51 lone 1 100 - 1 - HA HIS 75 - HD2 HIS 251 lone 1 100 - 1 - HA ALA 55 - HD2 HIS 51 lone 0 60 - 1 - HA ALA 55 - HD2 HIS 251 lone 0 60 - 1 - HB THR 68 - HD2 HIS 51 lone 0 71 - 1 - HB THR 68 - HD2 HIS 251 lone 0 71 - 1 - HA ARG 78 - HD2 HIS 51 lone 0 88 - 0 - HA ARG 78 - HD2 HIS 251 lone 0 88 - 0 - HA LEU 54 - HD2 HIS 51 lone 0 68 - 0 - HA LEU 54 - HD2 HIS 251 lone 0 68 - 0 - HA LYS 80 - HD2 HIS 51 lone 0 80 - 0 - HA LYS 80 - HD2 HIS 251 lone 0 80 - 0 - Peak 286 from c13noar.peaks (2.96, 6.20, 128.10 ppm; 3.78 A): 2 out of 20 assignments used, quality = 0.93: * HB3 HIS 69 + HD2 HIS 69 OK 88 98 - 90 - 4.0=87, 4.0/495=8, 4.5/1524=5, 6.1/2454=4...(6) HB3 HIS 69 + HD2 HIS 269 OK 42 98 - 43 - 4.0/495=7, 1941=7, 1419/3.9=6, 788/4.6=6...(11) HB2 TYR 59 - HD2 HIS 269 OK 21 98 - 21 - 2.5/297=14, 1.8/181=3, 2484/3.9=1 HB2 TYR 59 - HD2 HIS 69 OK 21 98 - 21 - 2.5/297=14, 1.8/181=3, 2484/4.0=1 HB2 HIS 75 - HD2 HIS 269 lone 8 100 - 8 - 2674/4.2=4 HB2 HIS 75 - HD2 HIS 69 lone 8 100 - 8 - 2674/4.2=4 HD2 ARG 52 - HD2 HIS 269 lone 5 100 - 5 - 8.6/180=2, 8.6/2241=2 HD2 ARG 52 - HD2 HIS 69 lone 5 100 - 5 - 8.6/180=2, 8.6/2241=2 HD2 ARG 58 - HD2 HIS 269 lone 5 90 - 6 - 7.8/297=3 HD2 ARG 58 - HD2 HIS 69 lone 5 90 - 6 - 7.8/297=3 HG SER 63 - HD2 HIS 69 lone 5 100 - 5 - HG SER 63 - HD2 HIS 269 lone 5 100 - 5 - HE3 LYS 67 - HD2 HIS 69 lone 3 92 - 4 - 6.5/296=1 HE3 LYS 67 - HD2 HIS 269 lone 3 92 - 4 - 6.5/296=1 HD2 ARG 94 - HD2 HIS 269 lone 1 100 - 1 - HD2 ARG 94 - HD2 HIS 69 lone 1 100 - 1 - HE3 LYS 76 - HD2 HIS 269 lone 1 100 - 1 - HE3 LYS 76 - HD2 HIS 69 lone 1 100 - 1 - HE3 LYS 80 - HD2 HIS 269 lone 1 78 - 1 - HE3 LYS 80 - HD2 HIS 69 lone 1 78 - 1 - Peak 287 from c13noar.peaks (6.51, 7.12, 120.18 ppm; 3.88 A): 2 out of 2 assignments used, quality = 0.55: QD PHE 70 + HD2 HIS 275 OK 33 93 - 36 - 2.4/201=18, 3.7/2456=10, 169/4.2=8, 6.6/2391=1 QD PHE 70 + HD2 HIS 75 OK 33 93 - 35 - 2.4/201=18, 3.7/2456=10, 169/4.2=8 Peak 290 from c13noar.peaks (7.36, 7.47, 130.30 ppm; 3.39 A): 0 out of 2 assignments used, low quality = 0.22: H ASP 62 - HZ PHE 270 OK 13 65 - 19 - 130/2.2=17 H ASP 62 - HZ PHE 70 OK 11 65 - 17 - 130/2.2=15, 130/291=1 Peak 291 from c13noar.peaks (7.47, 7.56, 131.75 ppm; 2.60 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 70 + QE PHE 70 OK 100 100 - 100 - 2.2=100 HZ PHE 70 - QE PHE 270 OK 16 100 - 16 - 168/2.2=4, 3.8/131=3, ~131=3, ~167=2...(6) Peak 292 from c13noar.peaks (0.92, 7.47, 130.30 ppm; 4.09 A): 4 out of 8 assignments used, quality = 0.88: HG LEU 66 + HZ PHE 270 OK 60 96 - 63 - 2.1/160=19, 139/2.2=14, 1901=14, ~141=12...(9) * HG LEU 66 + HZ PHE 70 OK 60 96 - 62 - 2.1/160=19, 139/2.2=14, 1901=13, ~141=12...(9) QD1 ILE 61 + HZ PHE 270 OK 14 90 - 15 - 5.5/290=9, 139/2.2=3, 172/3.8=1 QD1 ILE 61 + HZ PHE 70 OK 13 90 - 14 - 5.5/290=8, 139/2.2=3, 172/3.8=1 QD1 LEU 50 - HZ PHE 270 lone 3 97 - 3 - QD1 LEU 50 - HZ PHE 70 lone 3 97 - 3 - QD2 LEU 82 - HZ PHE 270 lone 1 90 - 1 - QD2 LEU 82 - HZ PHE 70 lone 1 90 - 1 - Peak 293 from c13noar.peaks (6.55, 7.47, 130.30 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.86: QD PHE 70 + HZ PHE 70 OK 78 78 - 100 - 3.8=100 QD PHE 70 + HZ PHE 270 OK 34 78 - 43 - 131/2.2=13, 168=10, 1508/5.8=7, 2.2/291=7...(11) Peak 294 from c13noar.peaks (3.01, 7.06, 120.14 ppm; 3.58 A): 0 out of 0 assignments used, low quality = 0.00: Peak 295 from c13noar.peaks (6.21, 7.57, 131.75 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.72: HD2 HIS 69 + QE PHE 270 OK 48 98 - 49 - 164/2.2=22, 176=12, 2454/5.6=5, 182/141=4...(15) * HD2 HIS 69 + QE PHE 70 OK 45 98 - 46 - 173/2.2=19, 176=12, 2454/5.6=5, 182/141=3...(13) Peak 296 from c13noar.peaks (3.78, 6.20, 128.10 ppm; 4.52 A): 6 out of 12 assignments used, quality = 0.96: HA PHE 70 + HD2 HIS 269 OK 52 89 - 59 - 3.7/173=17, 2454=14, 5.6/295=9, 3.0/1524=7...(13) HA PHE 70 + HD2 HIS 69 OK 51 89 - 57 - 7.9=19, 3.7/173=16, 3.0/1524=10, 5.6/295=9...(9) HA THR 68 + HD2 HIS 69 OK 39 73 - 53 - 7.9=18, 3.6/495=13, 1891/4.8=7, 6.6/286=6...(10) HA LYS 67 + HD2 HIS 269 OK 34 99 - 34 - 6.3/182=8, 1985/6.1=6, 6.8/495=5, 1979/8.5=4...(10) HA LYS 67 + HD2 HIS 69 OK 34 99 - 34 - 6.3/182=8, 6.8/495=6, 1985/6.0=6, 1979/7.8=5...(11) HA THR 68 + HD2 HIS 269 OK 32 73 - 43 - 3.6/495=11, 1891/4.6=6, 7.9/182=5, 1892/3.9=4...(12) HA SER 63 - HD2 HIS 69 poor 10 78 - 13 - 2383/182=2, 3.6/1524=2, 2383/1905=2, 1976/4.2=2 HA SER 63 - HD2 HIS 269 poor 10 78 - 12 - 2383/182=2, 3.6/1524=2, 2383/1905=2, 1976/4.2=2 HB3 SER 63 - HD2 HIS 69 lone 9 100 - 9 - 1974/4.2=2, 4.4/1524=2, 1972/6.0=1 HB3 SER 63 - HD2 HIS 269 lone 9 100 - 9 - 1974/4.2=2, 4.4/1524=2, 1972/6.1=1 HD2 PRO 46 - HD2 HIS 69 lone 3 100 - 3 - 2064/8.2=1 HD2 PRO 46 - HD2 HIS 269 lone 3 100 - 3 - 2064/8.4=1 Peak 297 from c13noar.peaks (7.04, 6.20, 128.10 ppm; 4.18 A): 0 out of 2 assignments used, low quality = 0.26: QD TYR 59 - HD2 HIS 269 OK 14 100 - 14 - 2.5/286=3, 2.5/181=3, 100/4.2=2, 89/3.9=2...(6) QD TYR 59 - HD2 HIS 69 OK 14 100 - 14 - 2.5/286=3, 2.5/181=3, 100/4.2=2, 1614/258=1...(6) Peak 298 from c13noar.peaks (7.86, 6.20, 128.10 ppm; 4.26 A): 0 out of 10 assignments used, low quality = 0.24: H SER 72 - HD2 HIS 269 OK 13 65 - 20 - 7.0/173=6, 6.9/2454=5, 629/3.9=3, 8.5/295=3 H SER 72 - HD2 HIS 69 OK 13 65 - 20 - 7.0/173=5, 6.9/2454=5, 8.5/295=3, 629/4.0=3 H ALA 39 - HD2 HIS 69 lone 1 99 - 1 - H ALA 39 - HD2 HIS 269 lone 1 99 - 1 - H LEU 82 - HD2 HIS 269 lone 1 73 - 2 - H LEU 82 - HD2 HIS 69 lone 1 73 - 2 - H LEU 79 - HD2 HIS 69 lone 1 85 - 1 - H LEU 79 - HD2 HIS 269 lone 1 85 - 1 - H SER 83 - HD2 HIS 69 lone 1 100 - 1 - H SER 83 - HD2 HIS 269 lone 1 100 - 1 - Peak 300 from c13noar.peaks (5.04, 7.08, 132.29 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.67: HA ARG 52 + QD PHE 260 OK 43 100 - 43 - 3.6/763=14, 317/4.3=11, ~1574=4, ~1870=4...(11) * HA ARG 52 + QD PHE 60 OK 41 100 - 41 - 3.6/763=14, 317/4.5=9, ~1574=4, ~1870=4...(11) Peak 301 from c13noar.peaks (0.92, 6.70, 118.28 ppm; 4.20 A): 6 out of 10 assignments used, quality = 0.72: QD1 LEU 50 + QE TYR 59 OK 28 98 - 29 - 6.4/220=7, 6.4/219=5, 2.1/223=5, 6.9/873=4...(9) QD1 LEU 50 + QE TYR 259 OK 28 98 - 29 - 6.4/220=7, 6.4/219=5, 2.1/223=5, 6.9/873=4...(9) HG LEU 66 + QE TYR 59 OK 16 97 - 17 - 2640/8.6=3, 2641/5.7=2, 2641/7.9=2, 1895/4.4=2...(6) HG LEU 66 + QE TYR 259 OK 14 97 - 14 - 2640/8.9=3, 2641/5.7=2, 1895/4.4=2, 2481/4.4=2 QD2 LEU 82 + QE TYR 59 OK 13 87 - 15 - 2526=9, 3.1/223=2, ~90=1 QD2 LEU 82 + QE TYR 259 OK 13 87 - 14 - 2526=9, 3.1/223=2, ~90=1 QD1 ILE 61 - QE TYR 259 poor 10 93 - 11 - ~98=3, 4.2/219=3, 8.8/820=1 QD1 ILE 61 - QE TYR 59 poor 9 93 - 10 - ~98=3, 4.2/219=2, 8.8/820=1 QG2 VAL 84 - QE TYR 59 lone 2 60 - 4 - 7.6/2526=3 QG2 VAL 84 - QE TYR 259 lone 2 60 - 4 - 7.6/2526=3 Peak 304 from c13noar.peaks (2.76, 6.96, 142.99 ppm; 4.58 A): 0 out of 0 assignments used, low quality = 0.00: Peak 305 from c13noar.peaks (2.62, 6.91, 142.86 ppm; 4.69 A): 0 out of 0 assignments used, low quality = 0.00: Peak 306 from c13noar.peaks (2.58, 6.98, 142.72 ppm; 4.71 A): 0 out of 0 assignments used, low quality = 0.00: Peak 307 from c13noar.peaks (2.80, 6.88, 142.52 ppm; 4.54 A): 0 out of 0 assignments used, low quality = 0.00: Peak 308 from c13noar.peaks (2.69, 6.90, 140.69 ppm; 4.59 A): 0 out of 0 assignments used, low quality = 0.00: Peak 309 from c13noar.peaks (2.81, 6.98, 136.94 ppm; 4.89 A): 0 out of 0 assignments used, low quality = 0.00: Peak 310 from c13noar.peaks (2.57, 6.98, 133.55 ppm; 4.28 A): 0 out of 0 assignments used, low quality = 0.00: Peak 311 from c13noar.peaks (2.57, 6.89, 133.54 ppm; 4.47 A): 0 out of 0 assignments used, low quality = 0.00: Peak 312 from c13noar.peaks (2.66, 6.98, 132.57 ppm; 4.69 A): 0 out of 0 assignments used, low quality = 0.00: Peak 313 from c13noar.peaks (2.81, 6.98, 132.18 ppm; 4.99 A): 0 out of 0 assignments used, low quality = 0.00: Peak 314 from c13noar.peaks (2.65, 6.88, 131.67 ppm; 5.08 A): 0 out of 0 assignments used, low quality = 0.00: Peak 315 from c13noar.peaks (2.57, 6.98, 131.43 ppm; 4.48 A): 0 out of 0 assignments used, low quality = 0.00: Peak 316 from c13noar.peaks (2.60, 6.92, 130.38 ppm; 4.70 A): 0 out of 0 assignments used, low quality = 0.00: Peak 317 from c13noar.peaks (2.58, 6.92, 120.84 ppm; 4.66 A): 0 out of 0 assignments used, low quality = 0.00: Peak 319 from c13noar.peaks (2.67, 6.99, 116.60 ppm; 4.71 A): 0 out of 0 assignments used, low quality = 0.00: Peak 320 from c13noar.peaks (1.29, 6.95, 120.34 ppm; 5.50 A): 4 out of 6 assignments used, quality = 0.82: HB3 LEU 50 + HD2 HIS 51 OK 51 78 - 66 - 8.1=31, 4.4/433=18, 6.7/191=16, 6.7/192=15...(7) HB3 LEU 50 + HD2 HIS 251 OK 37 78 - 47 - 4.4/433=15, 6.7/191=8, 6.7/192=7, 1341/7.7=7...(8) HG2 ARG 52 + HD2 HIS 51 OK 23 63 - 36 - 7.2/191=13, 7.2/192=13, 7.5/433=9, 742/6.4=6 HG2 ARG 52 + HD2 HIS 251 OK 22 63 - 36 - 7.5/433=7, 7.2/191=7, 7.2/1485=6, 742/6.0=6...(7) HG LEU 45 - HD2 HIS 51 lone 4 87 - 5 - 1341/8.6=1 HG LEU 45 - HD2 HIS 251 lone 4 87 - 5 - 1341/7.7=1 Peak 321 from c13noar.peaks (0.80, 7.16, 132.08 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 50 + QD PHE 241 OK 83 100 - 83 - 1611/2.5=23, 2507=20, 2.1/2510=20, 507/4.5=16...(18) QD2 LEU 50 + QD PHE 41 OK 82 100 - 83 - 1611/2.4=23, 2507=20, 2.1/2510=20, 507/4.6=15...(18) Peak 322 from c13noar.peaks (2.96, 8.35, 140.00 ppm; 5.50 A): 1 out of 20 assignments used, quality = 0.97: HB3 HIS 69 + HE1 HIS 69 OK 97 97 - 100 - 5.3=100 HB3 HIS 69 - HE1 HIS 269 OK 35 97 - 36 - 1941/4.2=12, 1419/5.3=8, 788/6.4=8, 1943/7.4=6...(6) HB2 HIS 75 - HE1 HIS 269 OK 28 100 - 29 - 2674=12, 3.0/50=9, 1.8/54=5, 286/4.2=1 HB2 HIS 75 - HE1 HIS 69 OK 28 100 - 28 - 2674=12, 3.0/50=8, 1.8/54=5, 286/4.2=1 HB2 TYR 59 - HE1 HIS 269 OK 21 97 - 21 - 2.5/100=4, 286/4.2=4, 1.8/2293=2, 2484/5.3=2...(8) HG SER 63 - HE1 HIS 269 OK 20 100 - 20 - 6.9/50=5, 2.8/1974=4, 2.8/1970=3, 4.0/1976=3...(6) HB2 TYR 59 - HE1 HIS 69 OK 20 97 - 20 - 286/4.2=4, 2.5/100=4, 1.8/2293=2, 2484/5.3=2...(8) HG SER 63 - HE1 HIS 69 OK 20 100 - 20 - 6.9/50=5, 2.8/1974=4, 2.8/1970=3, 4.0/1976=3...(6) HD2 ARG 58 - HE1 HIS 269 OK 16 89 - 18 - 2151=3, 3.0/2362=2, 3.5/1525=2, 3.5/1528=2...(7) HD2 ARG 58 - HE1 HIS 69 OK 15 89 - 17 - 2151=2, 3.0/2362=2, 3.5/1525=2, 3.5/1528=2...(6) HD2 ARG 52 - HE1 HIS 69 lone 7 100 - 7 - 8.8/269=3, 2151=1 HD2 ARG 52 - HE1 HIS 269 lone 7 100 - 7 - 8.8/269=3, 2151=1 HD2 ARG 94 - HE1 HIS 269 lone 7 100 - 6 - 1.8/51=2, 3.9/54=1 HD2 ARG 94 - HE1 HIS 69 lone 7 100 - 6 - 1.8/51=2, 3.9/54=1 HE3 LYS 67 - HE1 HIS 269 lone 4 93 - 4 - HE3 LYS 67 - HE1 HIS 69 lone 3 93 - 4 - HE3 LYS 76 - HE1 HIS 269 lone 3 100 - 3 - HE3 LYS 76 - HE1 HIS 69 lone 3 100 - 3 - HE3 LYS 80 - HE1 HIS 269 lone 2 81 - 2 - HE3 LYS 80 - HE1 HIS 69 lone 2 81 - 2 - Peak 323 from c13noar.peaks (2.93, 8.35, 140.00 ppm; 5.50 A): 6 out of 10 assignments used, quality = 0.92: HB3 HIS 69 + HE1 HIS 69 OK 68 68 - 100 - 5.3=100 HB2 CYS 53 + HE1 HIS 269 OK 29 100 - 29 - 2241/4.2=17, 2248/7.4=3, 6.1/2425=2, 187/48=2...(6) HB2 CYS 53 + HE1 HIS 69 OK 29 100 - 28 - 2241/4.2=17, 2248/7.6=3, 6.1/2425=2, 187/48=1...(6) HB3 ASP 62 + HE1 HIS 269 OK 23 100 - 23 - 2.9/50=11, 3.8/1331=2, 6.9/1974=2, 6.3/1976=2 HB3 ASP 62 + HE1 HIS 69 OK 22 100 - 22 - 2.9/50=11, 3.8/1331=2, 6.9/1974=2, 6.3/1976=2 HB3 HIS 69 + HE1 HIS 269 OK 19 68 - 28 - 1941/4.2=9, 1419/5.3=6, 788/6.4=6, 1943/7.4=4...(6) HD2 ARG 58 - HE1 HIS 269 OK 15 85 - 18 - 3.0/2362=2, 3.5/1525=2, 3.5/1528=2, 3.0/1920=2...(7) HB2 TYR 59 - HE1 HIS 269 OK 15 68 - 22 - 2.5/100=4, 179/4.2=3, 2291=3, 1.8/2293=2...(8) HD2 ARG 58 - HE1 HIS 69 OK 15 85 - 17 - 3.0/2362=2, 3.5/1525=2, 2151=2, 3.5/1528=2...(6) HB2 TYR 59 - HE1 HIS 69 OK 14 68 - 21 - 2.5/100=4, 179/4.2=3, 2291=2, 1.8/2293=2...(7) Average quality of peak assignments : 0.579 Average number of used assignments : 1.987 Average rank of reference assignment: 1.301 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Peaks: selected : 3154 with assignment : 2067 without assignment : 1087 with diagonal assignment : 296 Cross peaks: with off-diagonal assignment : 1771 with unique assignment : 83 with short-range assignment |i-j|<=1: 1406 with medium-range assignment 1<|i-j|<5 : 219 with long-range assignment |i-j|>=5: 146 Comparison with reference assignment: Cross peaks with reference assignment : 1635 with identical reference assignment : 76 with compatible reference assignment : 1469 with incompatible reference assignment : 47 with additional reference assignment : 138 with additional assignment : 255