============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 2 0.840 -6.998 37.271 104.889 -99.200 -91.000 TYR 28 0.840 15.386 23.874 116.841 -99.200 -91.000 TRP 31 1.040 2.713 22.119 111.581 -99.200 -91.000 TRP6 31 1.020 2.619 24.474 111.724 -99.200 -91.000 TYR 34 0.840 0.110 11.387 113.743 -99.200 -91.000 PHE 56 1.000 -4.571 25.515 121.517 -99.200 -91.000 TYR 57 0.840 -5.525 18.956 127.453 -99.200 -91.000 TRP 64 1.040 5.490 40.362 135.065 -99.200 -91.000 TRP6 64 1.020 5.287 41.028 132.809 -99.200 -91.000 TRP 71 1.040 5.978 32.183 137.078 -99.200 -91.000 TRP6 71 1.020 6.090 34.336 136.132 -99.200 -91.000 TRP 73 1.040 4.234 25.896 133.548 -99.200 -91.000 TRP6 73 1.020 4.597 28.208 133.253 -99.200 -91.000 PHE 85 1.000 -0.502 14.615 126.422 -99.200 -91.000 PHE 90 1.000 1.055 9.542 134.850 -99.200 -91.000 PHE 91 1.000 -4.473 3.463 132.334 -99.200 -91.000 HIS 92 0.900 -0.849 4.055 125.698 -99.200 -91.000 TYR 99 0.840 4.057 18.764 123.859 -99.200 -91.000 HIS 102 0.900 -1.955 31.895 122.260 -99.200 -91.000 PHE 110 1.000 -2.581 55.283 129.198 -99.200 -91.000 HIS 111 0.900 -0.745 48.322 132.619 -99.200 -91.000 HIS 123 0.900 15.975 24.357 131.329 -99.200 -91.000 HIS 128 0.900 19.586 24.017 146.394 -99.200 -91.000 TYR 137 0.840 9.636 11.366 138.602 -99.200 -91.000 PHE 139 1.000 12.218 18.717 145.322 -99.200 -91.000 HIS 141 0.900 9.285 14.318 136.559 -99.200 -91.000 TYR 164 0.840 24.716 32.761 136.865 -99.200 -91.000 PHE 177 1.000 18.172 26.575 124.140 -99.200 -91.000 HIS 179 0.900 14.076 33.978 120.705 -99.200 -91.000 PHE 181 1.000 12.551 38.867 123.785 -99.200 -91.000 TYR 196 0.840 9.545 12.767 120.179 -99.200 -91.000 HIS 208 0.900 13.905 12.537 127.648 -99.200 -91.000 PHE 244 1.000 -0.378 9.057 124.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1na1B1 GLY 8 HA2 0.01 -0.03 0.14 -0.51 4.01 3.63 1na1B1 GLY 8 HA3 0.06 -0.04 0.19 -0.51 4.01 3.71 1na1B1 TYR 9 H 0.04 0.11 0.09 -0.55 8.29 7.98 1na1B1 TYR 9 HA 0.00 0.06 0.59 -0.75 4.56 4.46 1na1B1 TYR 9 HB2 -0.00 -0.03 0.13 -0.04 3.06 3.12 1na1B1 TYR 9 HB3 0.00 0.05 0.01 -0.04 2.98 3.00 1na1B1 TYR 9 HD2 -0.00 -0.02 -0.20 -0.04 7.15 6.89 1na1B1 TYR 9 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 1na1B1 SER 10 H 0.07 0.18 0.24 -0.55 8.46 8.40 1na1B1 SER 10 HA 0.06 0.22 1.00 -0.75 4.49 5.01 1na1B1 SER 10 HB2 0.05 0.14 -0.05 -0.04 3.95 4.05 1na1B1 SER 10 HB3 0.03 -0.02 0.13 -0.04 3.93 4.03 1na1B1 ASP 11 H 0.03 0.18 0.17 -0.55 8.40 8.24 1na1B1 ASP 11 HA 0.03 0.11 0.41 -0.75 4.63 4.42 1na1B1 ASP 11 HB2 0.03 -0.01 0.16 -0.04 2.71 2.84 1na1B1 ASP 11 HB3 0.03 -0.01 -0.11 -0.04 2.70 2.57 1na1B1 ARG 12 H 0.02 -0.02 -0.18 -0.55 8.46 7.73 1na1B1 ARG 12 HA 0.02 0.17 0.31 -0.75 4.34 4.09 1na1B1 ARG 12 HB2 0.02 -0.06 0.01 -0.04 1.90 1.83 1na1B1 ARG 12 HB3 0.02 0.13 -0.08 -0.04 1.80 1.83 1na1B1 ARG 12 HG2 0.02 -0.13 0.04 -0.04 1.67 1.57 1na1B1 ARG 12 HG3 0.02 -0.03 0.06 -0.04 1.67 1.67 1na1B1 ARG 12 HD2 0.02 0.02 0.08 -0.04 3.22 3.29 1na1B1 ARG 12 HD3 0.02 0.29 0.03 -0.04 3.22 3.52 1na1B1 VAL 13 H 0.01 0.04 -0.22 -0.55 8.24 7.52 1na1B1 VAL 13 HA -0.00 0.30 0.98 -0.75 4.13 4.64 1na1B1 VAL 13 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 1na1B1 VAL 13 HG13 -0.03 -0.00 -0.03 -0.04 0.97 0.86 1na1B1 VAL 13 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1na1B1 GLN 14 H -0.02 0.50 0.36 -0.55 8.47 8.76 1na1B1 GLN 14 HA -0.04 0.13 0.70 -0.75 4.36 4.39 1na1B1 GLN 14 HB2 -0.02 -0.07 -0.17 -0.04 2.15 1.85 1na1B1 GLN 14 HB3 -0.01 -0.00 -0.07 -0.04 2.02 1.89 1na1B1 GLN 14 HG2 0.00 0.40 -0.50 -0.04 2.40 2.25 1na1B1 GLN 14 HG3 0.01 -0.01 -0.56 -0.04 2.39 1.79 1na1B1 GLN 14 HE21 0.04 -0.04 -0.27 -0.04 6.97 6.66 1na1B1 GLN 14 HE22 0.02 -0.07 -0.20 -0.04 7.69 7.40 1na1B1 GLN 15 H -0.03 0.28 0.18 -0.55 8.47 8.35 1na1B1 GLN 15 HA -0.06 0.45 1.05 -0.75 4.36 5.04 1na1B1 GLN 15 HB2 -0.04 -0.01 -0.06 -0.04 2.15 2.00 1na1B1 GLN 15 HB3 -0.04 -0.04 0.04 -0.04 2.02 1.94 1na1B1 GLN 15 HG2 -0.01 -0.05 -0.38 -0.04 2.40 1.91 1na1B1 GLN 15 HG3 -0.03 0.06 -0.05 -0.04 2.39 2.32 1na1B1 GLN 15 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.81 1na1B1 GLN 15 HE22 -0.01 -0.01 -0.16 -0.04 7.69 7.48 1na1B1 ILE 16 H -0.04 0.51 0.29 -0.55 8.25 8.46 1na1B1 ILE 16 HA 0.06 0.17 0.86 -0.75 4.18 4.51 1na1B1 ILE 16 HB 0.06 -0.06 0.02 -0.04 1.89 1.88 1na1B1 ILE 16 HG12 0.05 0.10 -0.19 -0.04 1.49 1.41 1na1B1 ILE 16 HG13 -0.06 -0.07 -0.56 -0.04 1.21 0.49 1na1B1 ILE 16 HG23 0.23 0.01 -0.19 -0.04 0.93 0.94 1na1B1 ILE 16 HD13 -0.04 0.00 -0.21 -0.04 0.88 0.60 1na1B1 THR 17 H 0.06 0.24 0.10 -0.55 8.28 8.14 1na1B1 THR 17 HA 0.10 0.32 1.18 -0.75 4.39 5.24 1na1B1 THR 17 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 1na1B1 THR 17 HG23 0.01 0.01 -0.22 -0.04 1.22 0.98 1na1B1 LEU 18 H 0.02 0.74 0.25 -0.55 8.37 8.83 1na1B1 LEU 18 HA -0.07 0.07 0.82 -0.75 4.35 4.42 1na1B1 LEU 18 HB2 -0.52 -0.08 -0.09 -0.04 1.64 0.91 1na1B1 LEU 18 HB3 -0.32 0.16 -0.11 -0.04 1.64 1.33 1na1B1 LEU 18 HG -0.22 0.06 -0.12 -0.04 1.64 1.32 1na1B1 LEU 18 HD13 -0.04 0.03 0.01 -0.04 0.93 0.88 1na1B1 LEU 18 HD23 -0.42 -0.03 -0.25 -0.04 0.89 0.15 1na1B1 GLY 19 H -0.04 0.07 0.18 -0.55 8.43 8.10 1na1B1 GLY 19 HA2 -0.02 -0.05 0.42 -0.51 4.01 3.85 1na1B1 GLY 19 HA3 -0.05 0.12 0.52 -0.51 4.01 4.10 1na1B1 ASN 20 H -0.03 0.17 0.20 -0.55 8.53 8.33 1na1B1 ASN 20 HA -0.00 0.17 0.74 -0.75 4.76 4.92 1na1B1 ASN 20 HB2 0.00 0.00 0.22 -0.04 2.88 3.06 1na1B1 ASN 20 HB3 -0.00 -0.03 0.07 -0.04 2.79 2.79 1na1B1 ASN 20 HD21 0.00 0.00 0.02 -0.04 7.03 7.02 1na1B1 ASN 20 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 1na1B1 SER 21 H -0.00 0.56 -0.33 -0.55 8.46 8.15 1na1B1 SER 21 HA 0.03 0.18 1.05 -0.75 4.49 5.00 1na1B1 SER 21 HB2 0.14 0.06 0.06 -0.04 3.95 4.17 1na1B1 SER 21 HB3 0.01 0.02 0.01 -0.04 3.93 3.92 1na1B1 THR 22 H 0.03 0.22 0.19 -0.55 8.28 8.17 1na1B1 THR 22 HA 0.10 0.36 1.19 -0.75 4.39 5.29 1na1B1 THR 22 HB 0.00 -0.03 0.01 -0.04 4.32 4.26 1na1B1 THR 22 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.91 1na1B1 ILE 23 H -0.04 0.59 0.35 -0.55 8.25 8.61 1na1B1 ILE 23 HA -0.18 0.17 0.97 -0.75 4.18 4.39 1na1B1 ILE 23 HB -0.46 -0.01 0.05 -0.04 1.89 1.42 1na1B1 ILE 23 HG12 -0.42 0.03 -0.05 -0.04 1.49 1.01 1na1B1 ILE 23 HG13 -0.73 -0.04 -0.41 -0.04 1.21 -0.02 1na1B1 ILE 23 HG23 -0.63 0.00 -0.31 -0.04 0.93 -0.05 1na1B1 ILE 23 HD13 -1.49 -0.01 -0.16 -0.04 0.88 -0.82 1na1B1 THR 24 H -0.09 0.23 0.20 -0.55 8.28 8.06 1na1B1 THR 24 HA -0.07 0.42 1.15 -0.75 4.39 5.13 1na1B1 THR 24 HB -0.03 0.01 0.03 -0.04 4.32 4.29 1na1B1 THR 24 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.94 1na1B1 THR 25 H -0.03 0.52 0.30 -0.55 8.28 8.52 1na1B1 THR 25 HA 0.02 0.08 0.62 -0.75 4.39 4.35 1na1B1 THR 25 HB 0.13 0.10 -0.15 -0.04 4.32 4.35 1na1B1 THR 25 HG23 0.02 0.03 -0.11 -0.04 1.22 1.11 1na1B1 GLN 26 H 0.01 0.15 0.10 -0.55 8.47 8.19 1na1B1 GLN 26 HA 0.00 0.18 0.95 -0.75 4.36 4.74 1na1B1 GLN 26 HB2 0.00 0.02 0.03 -0.04 2.15 2.15 1na1B1 GLN 26 HB3 0.00 0.03 0.13 -0.04 2.02 2.13 1na1B1 GLN 26 HG2 -0.01 0.04 -0.13 -0.04 2.40 2.26 1na1B1 GLN 26 HG3 -0.01 -0.05 -0.15 -0.04 2.39 2.14 1na1B1 GLN 26 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.90 1na1B1 GLN 26 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 1na1B1 GLU 27 H 0.02 -0.04 -0.13 -0.55 8.60 7.90 1na1B1 GLU 27 HA 0.02 0.21 0.79 -0.75 4.29 4.55 1na1B1 GLU 27 HB2 0.01 -0.13 -0.02 -0.04 2.09 1.91 1na1B1 GLU 27 HB3 0.02 0.15 0.09 -0.04 1.99 2.21 1na1B1 GLU 27 HG2 0.01 0.11 -0.01 -0.04 2.34 2.41 1na1B1 GLU 27 HG3 0.01 -0.14 -0.46 -0.04 2.34 1.70 1na1B1 ALA 28 H 0.02 0.60 0.07 -0.55 8.40 8.55 1na1B1 ALA 28 HA 0.03 0.10 0.74 -0.75 4.34 4.45 1na1B1 ALA 28 HB3 0.04 0.03 -0.01 -0.04 1.41 1.44 1na1B1 ALA 29 H 0.03 0.27 -0.03 -0.55 8.40 8.12 1na1B1 ALA 29 HA 0.03 0.09 0.66 -0.75 4.34 4.37 1na1B1 ALA 29 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 1na1B1 ASN 30 H 0.03 0.26 -0.19 -0.55 8.53 8.09 1na1B1 ASN 30 HA 0.03 0.07 0.31 -0.75 4.76 4.42 1na1B1 ASN 30 HB2 0.02 -0.09 -0.30 -0.04 2.88 2.47 1na1B1 ASN 30 HB3 0.01 0.17 0.21 -0.04 2.79 3.15 1na1B1 ASN 30 HD21 0.03 -0.00 0.04 -0.04 7.03 7.06 1na1B1 ASN 30 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1na1B1 ALA 31 H 0.02 0.31 0.27 -0.55 8.40 8.46 1na1B1 ALA 31 HA 0.01 0.12 0.57 -0.75 4.34 4.28 1na1B1 ALA 31 HB3 0.04 0.01 -0.14 -0.04 1.41 1.28 1na1B1 VAL 32 H -0.04 0.63 0.33 -0.55 8.24 8.61 1na1B1 VAL 32 HA -0.04 0.18 1.08 -0.75 4.13 4.60 1na1B1 VAL 32 HB -0.10 0.01 0.15 -0.04 2.12 2.15 1na1B1 VAL 32 HG13 -0.14 -0.03 -0.17 -0.04 0.97 0.58 1na1B1 VAL 32 HG23 -0.13 0.10 0.03 -0.04 0.95 0.91 1na1B1 VAL 33 H -0.04 0.23 0.11 -0.55 8.24 7.98 1na1B1 VAL 33 HA -0.18 0.21 0.95 -0.75 4.13 4.36 1na1B1 VAL 33 HB 0.06 -0.07 0.12 -0.04 2.12 2.19 1na1B1 VAL 33 HG13 -0.01 0.02 -0.32 -0.04 0.97 0.61 1na1B1 VAL 33 HG23 0.13 0.01 -0.20 -0.04 0.95 0.85 1na1B1 CYS 34 H -0.14 0.49 0.15 -0.55 8.50 8.45 1na1B1 CYS 34 HA -0.34 -0.08 0.43 -0.75 4.58 3.84 1na1B1 CYS 34 HB2 -0.03 0.07 0.26 -0.04 2.97 3.23 1na1B1 CYS 34 HB3 -0.16 0.03 0.09 -0.04 2.97 2.88 1na1B1 TYR 35 H -0.55 0.10 0.25 -0.55 8.29 7.55 1na1B1 TYR 35 HA 0.01 0.00 0.40 -0.75 4.56 4.22 1na1B1 TYR 35 HB2 0.01 0.16 -0.07 -0.04 3.06 3.13 1na1B1 TYR 35 HB3 0.01 -0.01 0.18 -0.04 2.98 3.12 1na1B1 TYR 35 HD2 0.01 0.04 -0.07 -0.04 7.15 7.09 1na1B1 TYR 35 HE2 0.02 0.05 0.04 -0.04 6.85 6.92 1na1B1 ALA 36 H 0.00 0.45 -0.13 -0.55 8.40 8.17 1na1B1 ALA 36 HA 0.07 -0.02 0.28 -0.75 4.34 3.92 1na1B1 ALA 36 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 1na1B1 GLU 37 H 0.08 0.51 -0.43 -0.55 8.60 8.22 1na1B1 GLU 37 HA 0.14 0.10 1.05 -0.75 4.29 4.83 1na1B1 GLU 37 HB2 0.11 0.09 -0.03 -0.04 2.09 2.22 1na1B1 GLU 37 HB3 0.09 -0.00 -0.15 -0.04 1.99 1.88 1na1B1 GLU 37 HG2 0.09 -0.05 0.04 -0.04 2.34 2.37 1na1B1 GLU 37 HG3 0.09 0.12 -0.20 -0.04 2.34 2.31 1na1B1 TRP 38 H 0.31 0.11 0.07 -0.55 7.97 7.91 1na1B1 TRP 38 HA -0.01 0.09 0.45 -0.75 4.62 4.39 1na1B1 TRP 38 HB2 -0.01 -0.04 0.06 -0.04 3.23 3.20 1na1B1 TRP 38 HB3 -0.02 0.02 -0.02 -0.04 3.23 3.17 1na1B1 TRP 38 HD1 -0.05 0.16 -0.05 -0.04 7.22 7.24 1na1B1 TRP 38 HE1 -0.05 -0.04 -0.04 -0.04 10.20 10.03 1na1B1 TRP 38 HE3 -0.01 -0.01 -0.12 -0.04 7.59 7.41 1na1B1 TRP 38 HZ2 -0.02 -0.02 -0.05 -0.04 7.44 7.30 1na1B1 TRP 38 HZ3 -0.01 -0.01 -0.10 -0.04 7.13 6.96 1na1B1 TRP 38 HH2 -0.01 -0.01 -0.08 -0.04 7.19 7.04 1na1B1 PRO 39 HA -0.04 0.01 0.51 -0.51 4.44 4.40 1na1B1 PRO 39 HB2 -0.18 0.05 -0.11 -0.04 2.28 2.01 1na1B1 PRO 39 HB3 -0.18 0.04 0.11 -0.04 2.02 1.96 1na1B1 PRO 39 HG2 -0.20 -0.03 -0.03 -0.04 2.03 1.73 1na1B1 PRO 39 HG3 -0.37 0.05 -0.10 -0.04 2.03 1.56 1na1B1 PRO 39 HD2 -1.49 0.02 0.13 -0.04 3.68 2.30 1na1B1 PRO 39 HD3 -0.51 0.19 -0.07 -0.04 3.65 3.22 1na1B1 GLU 40 H -0.05 0.23 0.24 -0.55 8.60 8.48 1na1B1 GLU 40 HA -0.06 0.07 0.75 -0.75 4.29 4.30 1na1B1 GLU 40 HB2 0.05 -0.08 0.10 -0.04 2.09 2.11 1na1B1 GLU 40 HB3 0.06 0.08 -0.16 -0.04 1.99 1.92 1na1B1 GLU 40 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 1na1B1 GLU 40 HG3 0.02 0.23 -0.24 -0.04 2.34 2.30 1na1B1 TYR 41 H 0.08 0.05 0.10 -0.55 8.29 7.97 1na1B1 TYR 41 HA -0.08 0.18 0.51 -0.75 4.56 4.42 1na1B1 TYR 41 HB2 -0.03 -0.03 0.01 -0.04 3.06 2.97 1na1B1 TYR 41 HB3 -0.05 0.01 0.02 -0.04 2.98 2.92 1na1B1 TYR 41 HD2 -0.06 0.02 -0.05 -0.04 7.15 7.03 1na1B1 TYR 41 HE2 -0.05 0.10 -0.11 -0.04 6.85 6.76 1na1B1 LEU 42 H 0.09 0.08 0.08 -0.55 8.37 8.07 1na1B1 LEU 42 HA -0.01 0.21 0.52 -0.75 4.35 4.32 1na1B1 LEU 42 HB2 -0.08 0.07 0.05 -0.04 1.64 1.63 1na1B1 LEU 42 HB3 -0.03 -0.08 0.10 -0.04 1.64 1.59 1na1B1 LEU 42 HG -0.02 0.03 -0.36 -0.04 1.64 1.26 1na1B1 LEU 42 HD13 -0.03 0.06 -0.08 -0.04 0.93 0.83 1na1B1 LEU 42 HD23 -0.05 -0.02 -0.15 -0.04 0.89 0.63 1na1B1 PRO 43 HA 0.01 0.06 0.54 -0.51 4.44 4.54 1na1B1 PRO 43 HB2 0.01 -0.09 0.02 -0.04 2.28 2.18 1na1B1 PRO 43 HB3 0.02 0.08 0.07 -0.04 2.02 2.16 1na1B1 PRO 43 HG2 0.01 -0.11 0.07 -0.04 2.03 1.96 1na1B1 PRO 43 HG3 0.02 0.10 0.06 -0.04 2.03 2.17 1na1B1 PRO 43 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 1na1B1 PRO 43 HD3 0.03 0.44 0.26 -0.04 3.65 4.33 1na1B1 ASP 44 H 0.00 0.15 0.15 -0.55 8.40 8.15 1na1B1 ASP 44 HA -0.00 0.10 0.32 -0.75 4.63 4.29 1na1B1 ASP 44 HB2 -0.00 -0.06 0.13 -0.04 2.71 2.74 1na1B1 ASP 44 HB3 -0.00 0.06 -0.02 -0.04 2.70 2.70 1na1B1 VAL 45 H 0.01 0.03 -0.20 -0.55 8.24 7.52 1na1B1 VAL 45 HA 0.01 0.08 0.32 -0.75 4.13 3.78 1na1B1 VAL 45 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 1na1B1 VAL 45 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1na1B1 VAL 45 HG23 0.01 0.01 -0.00 -0.04 0.95 0.93 1na1B1 ASP 46 H 0.01 0.32 -0.41 -0.55 8.40 7.77 1na1B1 ASP 46 HA 0.01 0.18 0.86 -0.75 4.63 4.93 1na1B1 ASP 46 HB2 0.01 0.05 0.04 -0.04 2.71 2.77 1na1B1 ASP 46 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 1na1B1 ALA 47 H 0.00 0.25 -0.11 -0.55 8.40 8.00 1na1B1 ALA 47 HA -0.00 -0.04 0.37 -0.75 4.34 3.92 1na1B1 ALA 47 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 1na1B1 SER 48 H 0.00 -0.04 0.10 -0.55 8.46 7.97 1na1B1 SER 48 HA 0.01 0.20 0.72 -0.75 4.49 4.67 1na1B1 SER 48 HB2 0.02 0.13 -0.08 -0.04 3.95 3.97 1na1B1 SER 48 HB3 0.02 -0.14 0.12 -0.04 3.93 3.88 1na1B1 ASP 49 H 0.01 0.06 0.13 -0.55 8.40 8.06 1na1B1 ASP 49 HA 0.02 0.01 0.42 -0.75 4.63 4.32 1na1B1 ASP 49 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 1na1B1 ASP 49 HB3 0.01 -0.00 0.13 -0.04 2.70 2.79 1na1B1 VAL 50 H 0.01 0.08 0.22 -0.55 8.24 8.00 1na1B1 VAL 50 HA 0.00 0.18 0.36 -0.75 4.13 3.92 1na1B1 VAL 50 HB 0.01 -0.01 0.13 -0.04 2.12 2.20 1na1B1 VAL 50 HG13 0.01 0.01 0.08 -0.04 0.97 1.03 1na1B1 VAL 50 HG23 0.01 -0.03 -0.10 -0.04 0.95 0.79 1na1B1 ASN 51 H 0.02 -0.04 -0.42 -0.55 8.53 7.54 1na1B1 ASN 51 HA 0.01 0.05 0.47 -0.75 4.76 4.54 1na1B1 ASN 51 HB2 0.03 -0.04 -0.02 -0.04 2.88 2.81 1na1B1 ASN 51 HB3 0.04 0.08 -0.05 -0.04 2.79 2.82 1na1B1 ASN 51 HD21 0.03 0.05 0.00 -0.04 7.03 7.07 1na1B1 ASN 51 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.68 1na1B1 LYS 52 H 0.01 0.07 0.19 -0.55 8.42 8.14 1na1B1 LYS 52 HA -0.01 0.07 0.49 -0.75 4.32 4.12 1na1B1 LYS 52 HB2 -0.00 0.01 0.15 -0.04 1.87 1.98 1na1B1 LYS 52 HB3 0.01 -0.06 0.16 -0.04 1.79 1.85 1na1B1 LYS 52 HG2 -0.01 0.00 -0.07 -0.04 1.46 1.34 1na1B1 LYS 52 HG3 -0.02 0.05 0.05 -0.04 1.46 1.50 1na1B1 LYS 52 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 1na1B1 LYS 52 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.67 1na1B1 LYS 52 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1na1B1 LYS 52 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1na1B1 THR 53 H -0.02 0.09 0.17 -0.55 8.28 7.96 1na1B1 THR 53 HA 0.00 0.14 0.67 -0.75 4.39 4.45 1na1B1 THR 53 HB -0.05 0.03 0.04 -0.04 4.32 4.30 1na1B1 THR 53 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.08 1na1B1 SER 54 H -0.01 0.75 0.41 -0.55 8.46 9.06 1na1B1 SER 54 HA 0.01 0.13 0.85 -0.75 4.49 4.73 1na1B1 SER 54 HB2 0.08 0.02 0.01 -0.04 3.95 4.03 1na1B1 SER 54 HB3 0.03 -0.02 0.14 -0.04 3.93 4.05 1na1B1 LYS 55 H 0.00 0.20 0.05 -0.55 8.42 8.12 1na1B1 LYS 55 HA 0.04 0.35 1.01 -0.75 4.32 4.97 1na1B1 LYS 55 HB2 -0.08 -0.01 0.20 -0.04 1.87 1.94 1na1B1 LYS 55 HB3 -0.04 -0.02 0.11 -0.04 1.79 1.80 1na1B1 LYS 55 HG2 -0.09 0.13 -0.26 -0.04 1.46 1.19 1na1B1 LYS 55 HG3 -0.12 0.01 -0.30 -0.04 1.46 1.02 1na1B1 LYS 55 HD2 -0.41 -0.02 -0.02 -0.04 1.69 1.20 1na1B1 LYS 55 HD3 -1.08 -0.01 -0.04 -0.04 1.68 0.51 1na1B1 LYS 55 HE2 -0.58 -0.01 -0.04 -0.04 2.99 2.31 1na1B1 LYS 55 HE3 -0.26 0.00 -0.09 -0.04 2.99 2.60 1na1B1 PRO 56 HA 0.08 0.09 0.38 -0.51 4.44 4.47 1na1B1 PRO 56 HB2 0.19 -0.01 -0.14 -0.04 2.28 2.28 1na1B1 PRO 56 HB3 0.13 0.03 -0.03 -0.04 2.02 2.10 1na1B1 PRO 56 HG2 0.36 0.09 -0.09 -0.04 2.03 2.36 1na1B1 PRO 56 HG3 0.16 0.03 -0.08 -0.04 2.03 2.10 1na1B1 PRO 56 HD2 0.17 0.17 0.05 -0.04 3.68 4.03 1na1B1 PRO 56 HD3 0.17 0.25 -0.39 -0.04 3.65 3.64 1na1B1 ASP 57 H 0.10 0.13 -0.42 -0.55 8.40 7.67 1na1B1 ASP 57 HA 0.09 0.04 0.31 -0.75 4.63 4.31 1na1B1 ASP 57 HB2 0.05 0.16 -0.15 -0.04 2.71 2.73 1na1B1 ASP 57 HB3 0.04 0.02 0.20 -0.04 2.70 2.93 1na1B1 THR 58 H 0.04 0.20 0.24 -0.55 8.28 8.20 1na1B1 THR 58 HA 0.01 0.12 0.32 -0.75 4.39 4.08 1na1B1 THR 58 HB 0.00 -0.06 0.17 -0.04 4.32 4.39 1na1B1 THR 58 HG23 0.01 0.01 0.14 -0.04 1.22 1.34 1na1B1 SER 59 H 0.07 0.39 -0.56 -0.55 8.46 7.81 1na1B1 SER 59 HA 0.06 0.14 0.62 -0.75 4.49 4.56 1na1B1 SER 59 HB2 0.09 0.06 -0.02 -0.04 3.95 4.04 1na1B1 SER 59 HB3 0.09 -0.05 0.07 -0.04 3.93 4.00 1na1B1 VAL 60 H 0.12 0.32 -0.23 -0.55 8.24 7.91 1na1B1 VAL 60 HA 0.35 0.13 0.81 -0.75 4.13 4.66 1na1B1 VAL 60 HB 0.65 0.01 0.02 -0.04 2.12 2.76 1na1B1 VAL 60 HG13 0.26 -0.03 -0.43 -0.04 0.97 0.73 1na1B1 VAL 60 HG23 0.28 0.01 -0.23 -0.04 0.95 0.97 1na1B1 CYS 61 H 0.06 0.26 -0.02 -0.55 8.50 8.26 1na1B1 CYS 61 HA -0.05 0.37 0.73 -0.75 4.58 4.87 1na1B1 CYS 61 HB2 -0.01 -0.10 -0.01 -0.04 2.97 2.81 1na1B1 CYS 61 HB3 -0.08 0.07 0.15 -0.04 2.97 3.07 1na1B1 ARG 62 H -0.16 0.44 -0.23 -0.55 8.46 7.96 1na1B1 ARG 62 HA -0.30 0.16 0.50 -0.75 4.34 3.96 1na1B1 ARG 62 HB2 -0.22 -0.03 0.05 -0.04 1.90 1.66 1na1B1 ARG 62 HB3 -0.14 0.01 -0.19 -0.04 1.80 1.44 1na1B1 ARG 62 HG2 -0.18 -0.10 -0.46 -0.04 1.67 0.88 1na1B1 ARG 62 HG3 -0.85 0.06 -0.37 -0.04 1.67 0.48 1na1B1 ARG 62 HD2 -0.05 0.10 -0.12 -0.04 3.22 3.12 1na1B1 ARG 62 HD3 -0.05 -0.03 -0.13 -0.04 3.22 2.97 1na1B1 PHE 63 H -0.12 0.13 0.07 -0.55 8.34 7.87 1na1B1 PHE 63 HA -0.15 0.23 0.55 -0.75 4.62 4.50 1na1B1 PHE 63 HB2 -0.12 -0.05 0.02 -0.04 3.15 2.96 1na1B1 PHE 63 HB3 -0.09 0.00 -0.22 -0.04 3.06 2.71 1na1B1 PHE 63 HD2 -0.07 -0.00 -0.39 -0.04 7.28 6.78 1na1B1 PHE 63 HE2 -0.07 0.10 -0.25 -0.04 7.38 7.13 1na1B1 PHE 63 HZ -0.10 -0.03 -0.22 -0.04 7.32 6.94 1na1B1 TYR 64 H 0.17 0.89 0.38 -0.55 8.29 9.18 1na1B1 TYR 64 HA 0.05 0.11 0.90 -0.75 4.56 4.86 1na1B1 TYR 64 HB2 -0.02 0.05 0.21 -0.04 3.06 3.26 1na1B1 TYR 64 HB3 0.01 -0.02 0.02 -0.04 2.98 2.95 1na1B1 TYR 64 HD2 -0.03 0.06 0.05 -0.04 7.15 7.19 1na1B1 TYR 64 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 1na1B1 THR 65 H 0.10 0.17 0.13 -0.55 8.28 8.14 1na1B1 THR 65 HA -0.01 0.16 1.15 -0.75 4.39 4.93 1na1B1 THR 65 HB 0.01 -0.04 0.17 -0.04 4.32 4.43 1na1B1 THR 65 HG23 -0.04 0.06 -0.14 -0.04 1.22 1.06 1na1B1 LEU 66 H -0.09 0.56 0.36 -0.55 8.37 8.65 1na1B1 LEU 66 HA 0.01 0.01 0.43 -0.75 4.35 4.05 1na1B1 LEU 66 HB2 -0.23 0.05 0.20 -0.04 1.64 1.62 1na1B1 LEU 66 HB3 -0.00 0.11 0.16 -0.04 1.64 1.87 1na1B1 LEU 66 HG 0.01 0.06 0.14 -0.04 1.64 1.82 1na1B1 LEU 66 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 1na1B1 LEU 66 HD23 -0.66 -0.02 -0.03 -0.04 0.89 0.13 1na1B1 ASP 67 H 0.07 0.13 0.13 -0.55 8.40 8.19 1na1B1 ASP 67 HA 0.02 0.04 0.57 -0.75 4.63 4.50 1na1B1 ASP 67 HB2 0.09 -0.00 0.11 -0.04 2.71 2.87 1na1B1 ASP 67 HB3 0.06 0.10 -0.03 -0.04 2.70 2.80 1na1B1 SER 68 H 0.00 0.05 0.17 -0.55 8.46 8.14 1na1B1 SER 68 HA -0.06 0.12 0.56 -0.75 4.49 4.37 1na1B1 SER 68 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 1na1B1 SER 68 HB3 -0.03 0.04 0.01 -0.04 3.93 3.91 1na1B1 LYS 69 H -0.15 0.66 0.42 -0.55 8.42 8.80 1na1B1 LYS 69 HA -0.06 0.17 0.84 -0.75 4.32 4.51 1na1B1 LYS 69 HB2 -0.57 0.04 0.12 -0.04 1.87 1.42 1na1B1 LYS 69 HB3 -0.99 -0.05 -0.05 -0.04 1.79 0.65 1na1B1 LYS 69 HG2 -1.34 -0.05 -0.03 -0.04 1.46 -0.00 1na1B1 LYS 69 HG3 -0.21 -0.04 0.05 -0.04 1.46 1.22 1na1B1 LYS 69 HD2 0.01 -0.04 -0.42 -0.04 1.69 1.20 1na1B1 LYS 69 HD3 0.34 0.00 -0.06 -0.04 1.68 1.92 1na1B1 LYS 69 HE2 0.07 -0.06 -0.04 -0.04 2.99 2.92 1na1B1 LYS 69 HE3 0.13 0.02 -0.06 -0.04 2.99 3.05 1na1B1 THR 70 H 0.13 0.18 0.13 -0.55 8.28 8.18 1na1B1 THR 70 HA 0.12 0.22 1.05 -0.75 4.39 5.03 1na1B1 THR 70 HB 0.16 -0.03 0.11 -0.04 4.32 4.52 1na1B1 THR 70 HG23 0.13 -0.00 -0.23 -0.04 1.22 1.07 1na1B1 TRP 71 H 0.35 0.76 0.28 -0.55 7.97 8.81 1na1B1 TRP 71 HA 0.44 0.01 0.65 -0.75 4.62 4.97 1na1B1 TRP 71 HB2 0.15 -0.01 -0.02 -0.04 3.23 3.31 1na1B1 TRP 71 HB3 0.11 0.04 0.19 -0.04 3.23 3.53 1na1B1 TRP 71 HD1 0.22 0.03 0.01 -0.04 7.22 7.44 1na1B1 TRP 71 HE1 0.11 0.03 -0.10 -0.04 10.20 10.20 1na1B1 TRP 71 HE3 0.07 0.07 -0.18 -0.04 7.59 7.51 1na1B1 TRP 71 HZ2 0.10 0.11 -0.18 -0.04 7.44 7.42 1na1B1 TRP 71 HZ3 0.06 0.05 -0.20 -0.04 7.13 7.00 1na1B1 TRP 71 HH2 0.08 -0.11 -0.33 -0.04 7.19 6.79 1na1B1 THR 72 H 0.51 0.12 0.31 -0.55 8.28 8.67 1na1B1 THR 72 HA 0.07 0.41 1.07 -0.75 4.39 5.18 1na1B1 THR 72 HB 0.08 0.07 0.19 -0.04 4.32 4.62 1na1B1 THR 72 HG23 0.16 0.07 -0.14 -0.04 1.22 1.26 1na1B1 THR 73 H 0.01 0.31 0.20 -0.55 8.28 8.25 1na1B1 THR 73 HA 0.01 0.06 0.38 -0.75 4.39 4.09 1na1B1 THR 73 HB -0.03 0.02 0.17 -0.04 4.32 4.44 1na1B1 THR 73 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 1na1B1 GLY 74 H 0.09 -0.12 -0.64 -0.55 8.43 7.21 1na1B1 GLY 74 HA2 0.04 0.25 0.89 -0.51 4.01 4.68 1na1B1 GLY 74 HA3 0.03 -0.05 0.25 -0.51 4.01 3.74 1na1B1 SER 75 H 0.19 0.27 0.00 -0.55 8.46 8.38 1na1B1 SER 75 HA -0.07 -0.03 0.43 -0.75 4.49 4.07 1na1B1 SER 75 HB2 0.37 0.12 0.15 -0.04 3.95 4.54 1na1B1 SER 75 HB3 -0.32 -0.03 0.06 -0.04 3.93 3.60 1na1B1 LYS 76 H -0.40 -0.03 0.25 -0.55 8.42 7.69 1na1B1 LYS 76 HA -0.17 0.25 0.90 -0.75 4.32 4.55 1na1B1 LYS 76 HB2 -0.29 -0.11 -0.15 -0.04 1.87 1.29 1na1B1 LYS 76 HB3 -0.20 -0.05 0.03 -0.04 1.79 1.52 1na1B1 LYS 76 HG2 -0.13 0.03 0.03 -0.04 1.46 1.34 1na1B1 LYS 76 HG3 -0.13 0.08 0.06 -0.04 1.46 1.42 1na1B1 LYS 76 HD2 -0.10 -0.13 0.09 -0.04 1.69 1.51 1na1B1 LYS 76 HD3 -0.09 0.16 -0.01 -0.04 1.68 1.69 1na1B1 LYS 76 HE2 -0.06 0.13 0.04 -0.04 2.99 3.06 1na1B1 LYS 76 HE3 -0.07 -0.05 0.06 -0.04 2.99 2.88 1na1B1 GLY 77 H -1.04 -0.00 0.24 -0.55 8.43 7.08 1na1B1 GLY 77 HA2 -0.81 0.09 0.44 -0.51 4.01 3.22 1na1B1 GLY 77 HA3 -0.36 0.20 0.86 -0.51 4.01 4.19 1na1B1 TRP 78 H 0.16 0.62 0.41 -0.55 7.97 8.61 1na1B1 TRP 78 HA -0.29 0.18 1.04 -0.75 4.62 4.79 1na1B1 TRP 78 HB2 -0.33 -0.06 0.03 -0.04 3.23 2.83 1na1B1 TRP 78 HB3 -1.02 0.07 0.07 -0.04 3.23 2.31 1na1B1 TRP 78 HD1 -0.24 0.08 -0.03 -0.04 7.22 6.99 1na1B1 TRP 78 HE1 -0.02 -0.01 0.02 -0.04 10.20 10.14 1na1B1 TRP 78 HE3 -0.06 0.25 0.06 -0.04 7.59 7.80 1na1B1 TRP 78 HZ2 0.06 0.15 -0.13 -0.04 7.44 7.48 1na1B1 TRP 78 HZ3 -0.38 0.01 -0.19 -0.04 7.13 6.54 1na1B1 TRP 78 HH2 -0.19 -0.03 -0.12 -0.04 7.19 6.82 1na1B1 CYS 79 H -0.42 0.49 0.32 -0.55 8.50 8.35 1na1B1 CYS 79 HA 0.05 0.24 1.05 -0.75 4.58 5.17 1na1B1 CYS 79 HB2 -0.01 0.01 -0.17 -0.04 2.97 2.75 1na1B1 CYS 79 HB3 -0.10 -0.04 0.08 -0.04 2.97 2.87 1na1B1 TRP 80 H 0.45 0.70 0.36 -0.55 7.97 8.93 1na1B1 TRP 80 HA 0.00 0.13 0.90 -0.75 4.62 4.90 1na1B1 TRP 80 HB2 -0.04 -0.03 0.04 -0.04 3.23 3.16 1na1B1 TRP 80 HB3 -0.05 -0.06 0.05 -0.04 3.23 3.13 1na1B1 TRP 80 HD1 -0.01 0.04 -0.07 -0.04 7.22 7.13 1na1B1 TRP 80 HE1 -0.02 0.28 -0.11 -0.04 10.20 10.30 1na1B1 TRP 80 HE3 0.01 0.13 -0.16 -0.04 7.59 7.53 1na1B1 TRP 80 HZ2 -0.19 0.11 -0.07 -0.04 7.44 7.24 1na1B1 TRP 80 HZ3 0.02 -0.05 -0.19 -0.04 7.13 6.88 1na1B1 TRP 80 HH2 -0.40 -0.02 -0.12 -0.04 7.19 6.60 1na1B1 LYS 81 H 0.17 0.20 0.19 -0.55 8.42 8.42 1na1B1 LYS 81 HA 0.02 0.20 1.05 -0.75 4.32 4.83 1na1B1 LYS 81 HB2 -0.04 -0.03 -0.01 -0.04 1.87 1.75 1na1B1 LYS 81 HB3 -0.08 -0.01 -0.02 -0.04 1.79 1.64 1na1B1 LYS 81 HG2 -0.04 0.03 -0.02 -0.04 1.46 1.39 1na1B1 LYS 81 HG3 0.02 0.09 -0.04 -0.04 1.46 1.49 1na1B1 LYS 81 HD2 -0.06 -0.04 -0.11 -0.04 1.69 1.44 1na1B1 LYS 81 HD3 -0.14 0.22 0.04 -0.04 1.68 1.75 1na1B1 LYS 81 HE2 -0.11 -0.03 0.03 -0.04 2.99 2.84 1na1B1 LYS 81 HE3 -0.08 -0.02 0.02 -0.04 2.99 2.86 1na1B1 LEU 82 H -0.07 0.85 0.35 -0.55 8.37 8.95 1na1B1 LEU 82 HA -0.08 -0.01 0.78 -0.75 4.35 4.29 1na1B1 LEU 82 HB2 -0.29 0.06 -0.00 -0.04 1.64 1.37 1na1B1 LEU 82 HB3 -0.54 0.06 -0.06 -0.04 1.64 1.06 1na1B1 LEU 82 HG -0.22 -0.09 -0.39 -0.04 1.64 0.90 1na1B1 LEU 82 HD13 -0.78 0.02 -0.22 -0.04 0.93 -0.10 1na1B1 LEU 82 HD23 -0.35 0.01 -0.17 -0.04 0.89 0.34 1na1B1 PRO 83 HA 0.06 0.02 0.31 -0.51 4.44 4.31 1na1B1 PRO 83 HB2 0.34 0.03 -0.02 -0.04 2.28 2.60 1na1B1 PRO 83 HB3 0.43 0.02 0.04 -0.04 2.02 2.48 1na1B1 PRO 83 HG2 0.09 0.21 0.08 -0.04 2.03 2.36 1na1B1 PRO 83 HG3 0.13 0.03 0.14 -0.04 2.03 2.29 1na1B1 PRO 83 HD2 0.03 0.24 0.54 -0.04 3.68 4.44 1na1B1 PRO 83 HD3 0.12 0.05 0.25 -0.04 3.65 4.03 1na1B1 ASP 84 H 0.01 0.20 -0.24 -0.55 8.40 7.82 1na1B1 ASP 84 HA 0.09 0.08 0.35 -0.75 4.63 4.39 1na1B1 ASP 84 HB2 -0.11 0.11 0.04 -0.04 2.71 2.70 1na1B1 ASP 84 HB3 -0.03 0.12 0.05 -0.04 2.70 2.80 1na1B1 ALA 85 H 0.04 0.91 0.11 -0.55 8.40 8.92 1na1B1 ALA 85 HA 0.13 -0.08 0.02 -0.75 4.34 3.66 1na1B1 ALA 85 HB3 0.09 -0.03 -0.03 -0.04 1.41 1.40 1na1B1 LEU 86 H 0.07 0.63 -0.42 -0.55 8.37 8.11 1na1B1 LEU 86 HA -0.03 0.15 0.94 -0.75 4.35 4.65 1na1B1 LEU 86 HB2 0.08 0.12 0.01 -0.04 1.64 1.81 1na1B1 LEU 86 HB3 -0.18 -0.06 0.15 -0.04 1.64 1.50 1na1B1 LEU 86 HG -0.11 -0.08 -0.21 -0.04 1.64 1.20 1na1B1 LEU 86 HD13 -0.26 -0.00 -0.10 -0.04 0.93 0.52 1na1B1 LEU 86 HD23 -0.09 0.02 -0.09 -0.04 0.89 0.69 1na1B1 LYS 87 H 0.12 0.85 0.03 -0.55 8.42 8.87 1na1B1 LYS 87 HA 0.13 0.04 0.29 -0.75 4.32 4.03 1na1B1 LYS 87 HB2 0.19 -0.01 0.09 -0.04 1.87 2.11 1na1B1 LYS 87 HB3 0.16 0.23 0.24 -0.04 1.79 2.37 1na1B1 LYS 87 HG2 0.21 -0.00 -0.40 -0.04 1.46 1.23 1na1B1 LYS 87 HG3 0.38 -0.01 -0.09 -0.04 1.46 1.71 1na1B1 LYS 87 HD2 0.14 0.09 0.06 -0.04 1.69 1.94 1na1B1 LYS 87 HD3 0.14 -0.05 -0.03 -0.04 1.68 1.70 1na1B1 LYS 87 HE2 0.27 0.00 0.01 -0.04 2.99 3.23 1na1B1 LYS 87 HE3 0.17 -0.10 -0.04 -0.04 2.99 2.97 1na1B1 ASP 88 H 0.09 0.07 -0.49 -0.55 8.40 7.53 1na1B1 ASP 88 HA 0.12 0.23 0.88 -0.75 4.63 5.10 1na1B1 ASP 88 HB2 0.07 -0.04 0.04 -0.04 2.71 2.74 1na1B1 ASP 88 HB3 0.05 -0.02 0.18 -0.04 2.70 2.87 1na1B1 MET 89 H 0.01 0.68 -0.09 -0.55 8.47 8.52 1na1B1 MET 89 HA -0.07 0.09 0.86 -0.75 4.52 4.65 1na1B1 MET 89 HB2 -0.52 0.11 0.24 -0.04 2.15 1.94 1na1B1 MET 89 HB3 -1.36 -0.02 0.04 -0.04 2.03 0.65 1na1B1 MET 89 HG2 -0.10 -0.09 0.01 -0.04 2.63 2.41 1na1B1 MET 89 HG3 -0.26 0.02 0.05 -0.04 2.56 2.33 1na1B1 MET 89 HE3 0.04 0.01 -0.10 -0.04 2.10 2.01 1na1B1 GLY 90 H 0.06 0.19 0.19 -0.55 8.43 8.32 1na1B1 GLY 90 HA2 0.11 0.07 0.34 -0.51 4.01 4.03 1na1B1 GLY 90 HA3 0.22 -0.00 0.40 -0.51 4.01 4.12 1na1B1 VAL 91 H 0.18 0.20 0.21 -0.55 8.24 8.29 1na1B1 VAL 91 HA 0.09 0.04 0.44 -0.75 4.13 3.95 1na1B1 VAL 91 HB 0.16 0.25 0.09 -0.04 2.12 2.58 1na1B1 VAL 91 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.91 1na1B1 VAL 91 HG23 0.09 -0.01 0.08 -0.04 0.95 1.06 1na1B1 PHE 92 H 0.32 0.14 -0.09 -0.55 8.34 8.16 1na1B1 PHE 92 HA 0.15 -0.03 0.35 -0.75 4.62 4.34 1na1B1 PHE 92 HB2 0.23 0.01 0.17 -0.04 3.15 3.52 1na1B1 PHE 92 HB3 -0.08 0.13 0.13 -0.04 3.06 3.20 1na1B1 PHE 92 HD2 0.12 0.04 -0.14 -0.04 7.28 7.26 1na1B1 PHE 92 HE2 0.09 -0.02 -0.12 -0.04 7.38 7.29 1na1B1 PHE 92 HZ 0.22 -0.02 -0.10 -0.04 7.32 7.38 1na1B1 GLY 93 H 0.15 0.75 -0.12 -0.55 8.43 8.67 1na1B1 GLY 93 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 1na1B1 GLY 93 HA3 0.12 0.10 0.10 -0.51 4.01 3.82 1na1B1 GLN 94 H 0.09 0.38 -0.17 -0.55 8.47 8.21 1na1B1 GLN 94 HA 0.19 0.02 0.33 -0.75 4.36 4.15 1na1B1 GLN 94 HB2 0.08 0.04 0.12 -0.04 2.15 2.36 1na1B1 GLN 94 HB3 0.23 -0.04 -0.02 -0.04 2.02 2.15 1na1B1 GLN 94 HG2 0.11 0.16 -0.00 -0.04 2.40 2.62 1na1B1 GLN 94 HG3 0.11 -0.06 -0.03 -0.04 2.39 2.36 1na1B1 GLN 94 HE21 0.05 -0.00 -0.03 -0.04 6.97 6.95 1na1B1 GLN 94 HE22 0.08 0.03 -0.05 -0.04 7.69 7.71 1na1B1 ASN 95 H -0.14 0.58 -0.23 -0.55 8.53 8.20 1na1B1 ASN 95 HA -0.07 -0.06 0.34 -0.75 4.76 4.22 1na1B1 ASN 95 HB2 -0.82 0.22 0.12 -0.04 2.88 2.36 1na1B1 ASN 95 HB3 -2.35 -0.06 -0.07 -0.04 2.79 0.27 1na1B1 ASN 95 HD21 -0.02 -0.11 -0.07 -0.04 7.03 6.80 1na1B1 ASN 95 HD22 -0.09 0.27 -0.09 -0.04 7.74 7.79 1na1B1 MET 96 H -0.39 0.51 -0.27 -0.55 8.47 7.77 1na1B1 MET 96 HA -0.20 -0.05 0.32 -0.75 4.52 3.83 1na1B1 MET 96 HB2 -0.36 0.26 0.25 -0.04 2.15 2.26 1na1B1 MET 96 HB3 -0.70 -0.04 -0.08 -0.04 2.03 1.17 1na1B1 MET 96 HG2 -0.18 -0.08 -0.04 -0.04 2.63 2.29 1na1B1 MET 96 HG3 -0.34 -0.04 -0.03 -0.04 2.56 2.11 1na1B1 MET 96 HE3 -0.18 -0.01 -0.15 -0.04 2.10 1.72 1na1B1 PHE 97 H -0.03 0.43 -0.12 -0.55 8.34 8.06 1na1B1 PHE 97 HA -0.06 0.08 0.71 -0.75 4.62 4.61 1na1B1 PHE 97 HB2 -0.22 0.10 0.12 -0.04 3.15 3.10 1na1B1 PHE 97 HB3 -0.24 -0.05 0.04 -0.04 3.06 2.77 1na1B1 PHE 97 HD2 -0.06 0.00 -0.04 -0.04 7.28 7.14 1na1B1 PHE 97 HE2 0.02 0.06 -0.04 -0.04 7.38 7.39 1na1B1 PHE 97 HZ 0.05 -0.03 -0.05 -0.04 7.32 7.25 1na1B1 PHE 98 H 0.13 0.46 -0.02 -0.55 8.34 8.35 1na1B1 PHE 98 HA -0.04 0.02 0.55 -0.75 4.62 4.40 1na1B1 PHE 98 HB2 -0.14 0.08 0.10 -0.04 3.15 3.15 1na1B1 PHE 98 HB3 -0.28 -0.12 0.05 -0.04 3.06 2.66 1na1B1 PHE 98 HD2 -0.06 0.24 -0.01 -0.04 7.28 7.41 1na1B1 PHE 98 HE2 -0.03 -0.01 -0.04 -0.04 7.38 7.27 1na1B1 PHE 98 HZ -0.03 -0.04 -0.01 -0.04 7.32 7.20 1na1B1 HIS 99 H 0.11 0.41 -0.32 -0.55 8.41 8.06 1na1B1 HIS 99 HA 0.07 0.14 0.94 -0.75 4.63 5.03 1na1B1 HIS 99 HB2 0.05 0.14 0.04 -0.04 3.26 3.45 1na1B1 HIS 99 HB3 0.11 0.10 0.01 -0.04 3.20 3.38 1na1B1 HIS 99 HD2 0.08 -0.20 -0.61 -0.04 6.97 6.19 1na1B1 HIS 99 HE1 -0.12 -0.03 -0.07 -0.04 7.75 7.48 1na1B1 SER 100 H 0.14 0.66 0.37 -0.55 8.46 9.08 1na1B1 SER 100 HA 0.07 0.02 0.55 -0.75 4.49 4.38 1na1B1 SER 100 HB2 0.06 -0.01 0.16 -0.04 3.95 4.12 1na1B1 SER 100 HB3 0.08 -0.00 0.29 -0.04 3.93 4.26 1na1B1 LEU 101 H 0.15 0.55 0.23 -0.55 8.37 8.75 1na1B1 LEU 101 HA 0.08 0.24 0.86 -0.75 4.35 4.78 1na1B1 LEU 101 HB2 0.06 -0.05 -0.06 -0.04 1.64 1.54 1na1B1 LEU 101 HB3 0.04 -0.05 -0.07 -0.04 1.64 1.51 1na1B1 LEU 101 HG 0.07 -0.08 -0.39 -0.04 1.64 1.19 1na1B1 LEU 101 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 1na1B1 LEU 101 HD23 0.06 0.04 -0.26 -0.04 0.89 0.69 1na1B1 GLY 102 H 0.03 0.57 0.36 -0.55 8.43 8.84 1na1B1 GLY 102 HA2 -0.12 0.10 0.68 -0.51 4.01 4.15 1na1B1 GLY 102 HA3 0.02 0.05 0.46 -0.51 4.01 4.03 1na1B1 ARG 103 H -0.33 0.67 0.46 -0.55 8.46 8.71 1na1B1 ARG 103 HA -0.12 0.15 0.92 -0.75 4.34 4.54 1na1B1 ARG 103 HB2 -1.49 0.10 0.18 -0.04 1.90 0.66 1na1B1 ARG 103 HB3 -0.44 -0.12 0.01 -0.04 1.80 1.20 1na1B1 ARG 103 HG2 -0.32 -0.11 0.05 -0.04 1.67 1.25 1na1B1 ARG 103 HG3 -0.51 0.07 -0.12 -0.04 1.67 1.07 1na1B1 ARG 103 HD2 -0.27 -0.09 0.00 -0.04 3.22 2.83 1na1B1 ARG 103 HD3 -0.19 -0.15 0.02 -0.04 3.22 2.86 1na1B1 SER 104 H 0.17 0.28 0.23 -0.55 8.46 8.60 1na1B1 SER 104 HA -0.23 0.25 0.46 -0.75 4.49 4.21 1na1B1 SER 104 HB2 -0.15 0.05 -0.03 -0.04 3.95 3.79 1na1B1 SER 104 HB3 -0.09 -0.05 -0.16 -0.04 3.93 3.60 1na1B1 GLY 105 H -0.38 0.43 0.26 -0.55 8.43 8.19 1na1B1 GLY 105 HA2 -0.27 0.17 0.75 -0.51 4.01 4.15 1na1B1 GLY 105 HA3 -0.23 0.05 0.44 -0.51 4.01 3.76 1na1B1 TYR 106 H -0.03 0.50 0.35 -0.55 8.29 8.56 1na1B1 TYR 106 HA -0.15 0.25 0.87 -0.75 4.56 4.78 1na1B1 TYR 106 HB2 -0.10 -0.05 -0.20 -0.04 3.06 2.68 1na1B1 TYR 106 HB3 -0.12 -0.02 -0.16 -0.04 2.98 2.64 1na1B1 TYR 106 HD2 -0.13 0.02 -0.23 -0.04 7.15 6.77 1na1B1 TYR 106 HE2 -0.05 0.04 -0.17 -0.04 6.85 6.62 1na1B1 THR 107 H 0.00 0.50 0.23 -0.55 8.28 8.46 1na1B1 THR 107 HA -0.07 0.17 0.92 -0.75 4.39 4.65 1na1B1 THR 107 HB -0.08 -0.01 0.09 -0.04 4.32 4.28 1na1B1 THR 107 HG23 0.16 -0.01 -0.27 -0.04 1.22 1.06 1na1B1 VAL 108 H -0.01 0.85 0.27 -0.55 8.24 8.80 1na1B1 VAL 108 HA 0.02 0.16 0.94 -0.75 4.13 4.49 1na1B1 VAL 108 HB -0.06 0.02 0.10 -0.04 2.12 2.14 1na1B1 VAL 108 HG13 -0.12 -0.01 -0.29 -0.04 0.97 0.51 1na1B1 VAL 108 HG23 -0.10 -0.01 -0.17 -0.04 0.95 0.63 1na1B1 HIS 109 H 0.03 0.75 0.30 -0.55 8.41 8.95 1na1B1 HIS 109 HA -0.08 0.35 1.12 -0.75 4.63 5.26 1na1B1 HIS 109 HB2 -0.12 -0.03 -0.18 -0.04 3.26 2.90 1na1B1 HIS 109 HB3 -0.22 -0.03 0.15 -0.04 3.20 3.06 1na1B1 HIS 109 HD2 -0.24 -0.05 -0.14 -0.04 6.97 6.50 1na1B1 HIS 109 HE1 -0.07 -0.05 -0.24 -0.04 7.75 7.35 1na1B1 VAL 110 H -0.22 0.54 0.24 -0.55 8.24 8.25 1na1B1 VAL 110 HA -0.27 0.24 1.05 -0.75 4.13 4.39 1na1B1 VAL 110 HB -0.15 -0.06 0.05 -0.04 2.12 1.92 1na1B1 VAL 110 HG13 -0.17 0.01 -0.21 -0.04 0.97 0.56 1na1B1 VAL 110 HG23 -0.19 -0.01 -0.20 -0.04 0.95 0.51 1na1B1 GLN 111 H -0.23 0.77 0.39 -0.55 8.47 8.86 1na1B1 GLN 111 HA -0.21 0.27 1.18 -0.75 4.36 4.84 1na1B1 GLN 111 HB2 -0.14 -0.08 0.10 -0.04 2.15 1.99 1na1B1 GLN 111 HB3 -0.11 -0.00 0.06 -0.04 2.02 1.93 1na1B1 GLN 111 HG2 -0.13 0.01 -0.06 -0.04 2.40 2.18 1na1B1 GLN 111 HG3 -0.54 -0.02 -0.38 -0.04 2.39 1.40 1na1B1 GLN 111 HE21 -0.07 -0.01 -0.09 -0.04 6.97 6.76 1na1B1 GLN 111 HE22 -0.05 0.01 -0.05 -0.04 7.69 7.56 1na1B1 CYS 112 H -0.05 0.69 0.19 -0.55 8.50 8.78 1na1B1 CYS 112 HA 0.01 0.12 0.54 -0.75 4.58 4.50 1na1B1 CYS 112 HB2 0.02 0.09 -0.00 -0.04 2.97 3.04 1na1B1 CYS 112 HB3 0.08 -0.10 -0.09 -0.04 2.97 2.82 1na1B1 ASN 113 H -0.00 0.13 0.19 -0.55 8.53 8.29 1na1B1 ASN 113 HA 0.00 0.21 0.94 -0.75 4.76 5.15 1na1B1 ASN 113 HB2 -0.02 0.07 0.11 -0.04 2.88 2.99 1na1B1 ASN 113 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.79 1na1B1 ASN 113 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 1na1B1 ASN 113 HD22 -0.03 0.07 -0.05 -0.04 7.74 7.69 1na1B1 ALA 114 H -0.05 0.19 0.06 -0.55 8.40 8.05 1na1B1 ALA 114 HA -0.30 0.14 0.65 -0.75 4.34 4.07 1na1B1 ALA 114 HB3 -0.34 0.04 0.04 -0.04 1.41 1.10 1na1B1 THR 115 H -0.20 0.19 0.24 -0.55 8.28 7.96 1na1B1 THR 115 HA 0.03 0.27 0.86 -0.75 4.39 4.79 1na1B1 THR 115 HB 0.24 0.02 0.20 -0.04 4.32 4.74 1na1B1 THR 115 HG23 -0.02 0.05 -0.17 -0.04 1.22 1.04 1na1B1 LYS 116 H 0.09 0.18 0.17 -0.55 8.42 8.30 1na1B1 LYS 116 HA -0.03 0.23 0.51 -0.75 4.32 4.27 1na1B1 LYS 116 HB2 -0.17 -0.05 0.13 -0.04 1.87 1.74 1na1B1 LYS 116 HB3 -0.22 0.04 0.17 -0.04 1.79 1.74 1na1B1 LYS 116 HG2 -0.05 0.12 0.06 -0.04 1.46 1.55 1na1B1 LYS 116 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 1na1B1 LYS 116 HD2 -0.04 -0.04 0.05 -0.04 1.69 1.61 1na1B1 LYS 116 HD3 -0.09 -0.01 0.05 -0.04 1.68 1.60 1na1B1 LYS 116 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.92 1na1B1 LYS 116 HE3 -0.03 0.06 0.04 -0.04 2.99 3.01 1na1B1 PHE 117 H 0.34 -0.17 -0.56 -0.55 8.34 7.39 1na1B1 PHE 117 HA 0.02 0.22 0.84 -0.75 4.62 4.94 1na1B1 PHE 117 HB2 0.07 -0.06 0.02 -0.04 3.15 3.15 1na1B1 PHE 117 HB3 -0.03 -0.00 0.04 -0.04 3.06 3.03 1na1B1 PHE 117 HD2 0.02 -0.04 0.01 -0.04 7.28 7.22 1na1B1 PHE 117 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 1na1B1 PHE 117 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 1na1B1 HIS 118 H 0.38 -0.05 -0.09 -0.55 8.41 8.10 1na1B1 HIS 118 HA 0.01 0.21 0.57 -0.75 4.63 4.67 1na1B1 HIS 118 HB2 0.00 -0.04 0.15 -0.04 3.26 3.33 1na1B1 HIS 118 HB3 -0.07 0.00 0.15 -0.04 3.20 3.25 1na1B1 HIS 118 HD2 -0.12 0.03 -0.03 -0.04 6.97 6.80 1na1B1 HIS 118 HE1 -0.00 0.00 0.00 -0.04 7.75 7.70 1na1B1 SER 119 H 0.02 0.40 0.28 -0.55 8.46 8.62 1na1B1 SER 119 HA 0.05 0.01 0.51 -0.75 4.49 4.31 1na1B1 SER 119 HB2 0.02 -0.01 0.04 -0.04 3.95 3.96 1na1B1 SER 119 HB3 0.00 0.04 -0.32 -0.04 3.93 3.61 1na1B1 GLY 120 H 0.09 0.14 0.13 -0.55 8.43 8.25 1na1B1 GLY 120 HA2 0.18 0.37 0.23 -0.51 4.01 4.28 1na1B1 GLY 120 HA3 0.14 0.02 0.36 -0.51 4.01 4.02 1na1B1 CYS 121 H 0.39 0.70 0.18 -0.55 8.50 9.22 1na1B1 CYS 121 HA 0.21 0.30 1.05 -0.75 4.58 5.38 1na1B1 CYS 121 HB2 0.05 0.01 -0.16 -0.04 2.97 2.82 1na1B1 CYS 121 HB3 0.06 -0.18 0.20 -0.04 2.97 3.00 1na1B1 LEU 122 H 0.16 0.62 0.19 -0.55 8.37 8.79 1na1B1 LEU 122 HA -0.02 0.19 0.73 -0.75 4.35 4.50 1na1B1 LEU 122 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.54 1na1B1 LEU 122 HB3 -0.11 0.03 -0.22 -0.04 1.64 1.30 1na1B1 LEU 122 HG -0.56 -0.01 -0.19 -0.04 1.64 0.84 1na1B1 LEU 122 HD13 -0.30 0.01 -0.19 -0.04 0.93 0.41 1na1B1 LEU 122 HD23 -1.12 -0.00 -0.29 -0.04 0.89 -0.57 1na1B1 LEU 123 H 0.07 0.72 0.26 -0.55 8.37 8.87 1na1B1 LEU 123 HA -0.11 0.11 0.84 -0.75 4.35 4.43 1na1B1 LEU 123 HB2 0.22 -0.03 0.00 -0.04 1.64 1.79 1na1B1 LEU 123 HB3 0.03 0.04 0.18 -0.04 1.64 1.85 1na1B1 LEU 123 HG -0.14 0.02 -0.45 -0.04 1.64 1.03 1na1B1 LEU 123 HD13 -0.76 0.02 -0.14 -0.04 0.93 0.01 1na1B1 LEU 123 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.63 1na1B1 VAL 124 H -0.12 0.79 0.35 -0.55 8.24 8.72 1na1B1 VAL 124 HA -0.02 0.31 1.05 -0.75 4.13 4.72 1na1B1 VAL 124 HB -0.05 0.01 0.06 -0.04 2.12 2.09 1na1B1 VAL 124 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 1na1B1 VAL 124 HG23 -0.03 -0.02 -0.26 -0.04 0.95 0.60 1na1B1 VAL 125 H -0.02 0.53 0.31 -0.55 8.24 8.51 1na1B1 VAL 125 HA -0.02 0.24 1.02 -0.75 4.13 4.62 1na1B1 VAL 125 HB -0.04 -0.03 -0.27 -0.04 2.12 1.75 1na1B1 VAL 125 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 1na1B1 VAL 125 HG23 -0.01 0.05 -0.29 -0.04 0.95 0.65 1na1B1 VAL 126 H -0.04 0.64 0.22 -0.55 8.24 8.51 1na1B1 VAL 126 HA -0.09 0.18 0.95 -0.75 4.13 4.42 1na1B1 VAL 126 HB -0.05 0.05 0.12 -0.04 2.12 2.21 1na1B1 VAL 126 HG13 -0.05 -0.02 -0.22 -0.04 0.97 0.64 1na1B1 VAL 126 HG23 -0.07 -0.03 -0.20 -0.04 0.95 0.62 1na1B1 ILE 127 H -0.20 0.58 0.25 -0.55 8.25 8.33 1na1B1 ILE 127 HA -0.66 0.27 1.06 -0.75 4.18 4.11 1na1B1 ILE 127 HB -0.53 -0.09 0.13 -0.04 1.89 1.35 1na1B1 ILE 127 HG12 -1.14 0.08 -0.22 -0.04 1.49 0.17 1na1B1 ILE 127 HG13 -0.46 -0.06 -0.37 -0.04 1.21 0.27 1na1B1 ILE 127 HG23 -0.93 0.04 -0.21 -0.04 0.93 -0.21 1na1B1 ILE 127 HD13 -0.70 -0.01 -0.12 -0.04 0.88 0.01 1na1B1 PRO 128 HA -0.02 0.17 0.68 -0.51 4.44 4.77 1na1B1 PRO 128 HB2 0.09 0.00 0.05 -0.04 2.28 2.37 1na1B1 PRO 128 HB3 0.03 0.07 0.12 -0.04 2.02 2.19 1na1B1 PRO 128 HG2 0.26 0.02 0.08 -0.04 2.03 2.35 1na1B1 PRO 128 HG3 0.13 0.01 0.03 -0.04 2.03 2.15 1na1B1 PRO 128 HD2 0.19 0.10 0.21 -0.04 3.68 4.14 1na1B1 PRO 128 HD3 0.04 0.29 0.18 -0.04 3.65 4.12 1na1B1 GLU 129 H 0.02 0.69 0.35 -0.55 8.60 9.12 1na1B1 GLU 129 HA 0.10 0.06 0.35 -0.75 4.29 4.04 1na1B1 GLU 129 HB2 0.07 0.11 0.01 -0.04 2.09 2.24 1na1B1 GLU 129 HB3 0.07 -0.06 0.16 -0.04 1.99 2.11 1na1B1 GLU 129 HG2 0.06 0.02 -0.03 -0.04 2.34 2.34 1na1B1 GLU 129 HG3 0.06 -0.05 -0.01 -0.04 2.34 2.30 1na1B1 HIS 130 H 0.10 0.12 -0.18 -0.55 8.41 7.89 1na1B1 HIS 130 HA -0.05 0.18 0.52 -0.75 4.63 4.53 1na1B1 HIS 130 HB2 -0.12 0.08 0.01 -0.04 3.26 3.19 1na1B1 HIS 130 HB3 -0.06 -0.07 0.14 -0.04 3.20 3.16 1na1B1 HIS 130 HD2 -0.04 0.06 -0.18 -0.04 6.97 6.76 1na1B1 HIS 130 HE1 -0.05 -0.07 -0.14 -0.04 7.75 7.44 1na1B1 GLN 131 H 0.06 0.39 -0.04 -0.55 8.47 8.33 1na1B1 GLN 131 HA -0.04 -0.01 0.49 -0.75 4.36 4.04 1na1B1 GLN 131 HB2 0.01 -0.04 0.04 -0.04 2.15 2.11 1na1B1 GLN 131 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 1na1B1 GLN 131 HG2 -0.02 0.10 -0.18 -0.04 2.40 2.25 1na1B1 GLN 131 HG3 -0.02 -0.02 -0.01 -0.04 2.39 2.30 1na1B1 GLN 131 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.86 1na1B1 GLN 131 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 1na1B1 LEU 132 H -0.13 0.08 0.20 -0.55 8.37 7.97 1na1B1 LEU 132 HA -0.19 0.25 0.50 -0.75 4.35 4.15 1na1B1 LEU 132 HB2 -0.09 -0.08 0.02 -0.04 1.64 1.44 1na1B1 LEU 132 HB3 -0.12 0.01 0.15 -0.04 1.64 1.64 1na1B1 LEU 132 HG -0.23 0.06 0.12 -0.04 1.64 1.55 1na1B1 LEU 132 HD13 -0.10 -0.02 0.00 -0.04 0.93 0.77 1na1B1 LEU 132 HD23 -0.58 -0.01 -0.09 -0.04 0.89 0.17 1na1B1 ALA 133 H -0.06 0.50 0.32 -0.55 8.40 8.62 1na1B1 ALA 133 HA -0.04 0.19 0.85 -0.75 4.34 4.58 1na1B1 ALA 133 HB3 -0.02 -0.01 -0.07 -0.04 1.41 1.27 1na1B1 SER 134 H -0.06 0.23 0.10 -0.55 8.46 8.19 1na1B1 SER 134 HA -0.15 0.19 0.73 -0.75 4.49 4.51 1na1B1 SER 134 HB2 -0.11 0.17 -0.18 -0.04 3.95 3.79 1na1B1 SER 134 HB3 -0.12 -0.00 0.07 -0.04 3.93 3.84 1na1B1 HIS 135 H -0.29 0.30 0.03 -0.55 8.41 7.90 1na1B1 HIS 135 HA -0.02 0.07 0.35 -0.75 4.63 4.27 1na1B1 HIS 135 HB2 -0.03 0.00 0.04 -0.04 3.26 3.23 1na1B1 HIS 135 HB3 -0.05 -0.03 0.01 -0.04 3.20 3.09 1na1B1 HIS 135 HD2 -0.10 0.21 -0.43 -0.04 6.97 6.60 1na1B1 HIS 135 HE1 -0.08 -0.05 -0.19 -0.04 7.75 7.38 1na1B1 GLU 136 H -0.46 0.09 -0.39 -0.55 8.60 7.30 1na1B1 GLU 136 HA 0.03 0.08 0.41 -0.75 4.29 4.05 1na1B1 GLU 136 HB2 -0.25 -0.00 0.02 -0.04 2.09 1.81 1na1B1 GLU 136 HB3 -0.08 0.03 -0.10 -0.04 1.99 1.79 1na1B1 GLU 136 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1na1B1 GLU 136 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.24 1na1B1 GLY 137 H -0.07 0.35 -0.47 -0.55 8.43 7.70 1na1B1 GLY 137 HA2 -0.03 0.10 0.22 -0.51 4.01 3.79 1na1B1 GLY 137 HA3 -0.02 0.03 0.42 -0.51 4.01 3.93 1na1B1 GLY 138 H -0.02 0.10 0.15 -0.55 8.43 8.11 1na1B1 GLY 138 HA2 -0.02 0.02 0.36 -0.51 4.01 3.86 1na1B1 GLY 138 HA3 -0.02 -0.03 0.36 -0.51 4.01 3.82 1na1B1 ASN 139 H -0.02 0.06 0.14 -0.55 8.53 8.16 1na1B1 ASN 139 HA -0.02 0.25 0.82 -0.75 4.76 5.05 1na1B1 ASN 139 HB2 -0.01 0.02 0.14 -0.04 2.88 2.98 1na1B1 ASN 139 HB3 -0.01 -0.01 -0.11 -0.04 2.79 2.61 1na1B1 ASN 139 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.96 1na1B1 ASN 139 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 1na1B1 VAL 140 H -0.04 0.52 0.02 -0.55 8.24 8.19 1na1B1 VAL 140 HA -0.03 0.01 0.57 -0.75 4.13 3.92 1na1B1 VAL 140 HB -0.10 -0.03 0.01 -0.04 2.12 1.95 1na1B1 VAL 140 HG13 -0.08 0.06 0.01 -0.04 0.97 0.92 1na1B1 VAL 140 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.81 1na1B1 SER 141 H -0.02 0.02 0.16 -0.55 8.46 8.08 1na1B1 SER 141 HA -0.02 0.20 0.55 -0.75 4.49 4.46 1na1B1 SER 141 HB2 0.00 0.06 0.06 -0.04 3.95 4.03 1na1B1 SER 141 HB3 0.01 -0.07 0.06 -0.04 3.93 3.90 1na1B1 VAL 142 H 0.02 0.20 0.02 -0.55 8.24 7.93 1na1B1 VAL 142 HA -0.00 0.41 0.85 -0.75 4.13 4.64 1na1B1 VAL 142 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 1na1B1 VAL 142 HG13 0.05 0.01 -0.26 -0.04 0.97 0.73 1na1B1 VAL 142 HG23 -0.05 0.02 -0.43 -0.04 0.95 0.45 1na1B1 LYS 143 H 0.16 0.33 0.09 -0.55 8.42 8.44 1na1B1 LYS 143 HA 0.15 -0.02 0.35 -0.75 4.32 4.04 1na1B1 LYS 143 HB2 0.50 -0.02 -0.02 -0.04 1.87 2.29 1na1B1 LYS 143 HB3 0.17 -0.06 0.06 -0.04 1.79 1.92 1na1B1 LYS 143 HG2 0.13 0.01 0.08 -0.04 1.46 1.63 1na1B1 LYS 143 HG3 0.26 0.01 0.12 -0.04 1.46 1.80 1na1B1 LYS 143 HD2 0.10 -0.02 0.03 -0.04 1.69 1.75 1na1B1 LYS 143 HD3 0.08 0.00 0.00 -0.04 1.68 1.72 1na1B1 LYS 143 HE2 0.22 0.05 0.01 -0.04 2.99 3.22 1na1B1 LYS 143 HE3 0.10 -0.02 0.00 -0.04 2.99 3.03 1na1B1 TYR 144 H 0.21 0.10 0.15 -0.55 8.29 8.20 1na1B1 TYR 144 HA 0.11 0.15 0.35 -0.75 4.56 4.41 1na1B1 TYR 144 HB2 -0.03 0.02 0.17 -0.04 3.06 3.18 1na1B1 TYR 144 HB3 -0.07 -0.11 0.15 -0.04 2.98 2.90 1na1B1 TYR 144 HD2 -0.14 -0.00 -0.15 -0.04 7.15 6.82 1na1B1 TYR 144 HE2 -0.22 0.02 -0.08 -0.04 6.85 6.53 1na1B1 THR 145 H 0.09 0.04 -0.16 -0.55 8.28 7.71 1na1B1 THR 145 HA 0.07 0.13 0.24 -0.75 4.39 4.07 1na1B1 THR 145 HB -0.61 0.05 -0.23 -0.04 4.32 3.49 1na1B1 THR 145 HG23 -0.08 0.04 -0.05 -0.04 1.22 1.08 1na1B1 PHE 146 H -0.03 0.34 -0.51 -0.55 8.34 7.59 1na1B1 PHE 146 HA 0.03 0.09 0.47 -0.75 4.62 4.46 1na1B1 PHE 146 HB2 0.02 0.20 -0.10 -0.04 3.15 3.24 1na1B1 PHE 146 HB3 0.01 -0.03 0.05 -0.04 3.06 3.05 1na1B1 PHE 146 HD2 0.03 0.05 -0.15 -0.04 7.28 7.17 1na1B1 PHE 146 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.28 1na1B1 PHE 146 HZ 0.03 0.01 -0.07 -0.04 7.32 7.24 1na1B1 THR 147 H 0.11 0.56 -0.22 -0.55 8.28 8.18 1na1B1 THR 147 HA -0.02 0.17 0.86 -0.75 4.39 4.65 1na1B1 THR 147 HB -0.13 -0.05 0.15 -0.04 4.32 4.26 1na1B1 THR 147 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 1na1B1 HIS 148 H 0.07 0.29 -0.45 -0.55 8.41 7.77 1na1B1 HIS 148 HA -0.06 0.08 0.74 -0.75 4.63 4.63 1na1B1 HIS 148 HB2 -0.12 0.03 0.02 -0.04 3.26 3.15 1na1B1 HIS 148 HB3 -0.02 -0.07 0.14 -0.04 3.20 3.20 1na1B1 HIS 148 HD2 -0.07 -0.06 0.01 -0.04 6.97 6.79 1na1B1 HIS 148 HE1 -0.55 -0.04 -0.08 -0.04 7.75 7.04 1na1B1 PRO 149 HA 0.03 0.10 0.36 -0.51 4.44 4.42 1na1B1 PRO 149 HB2 -0.01 0.05 -0.12 -0.04 2.28 2.16 1na1B1 PRO 149 HB3 0.00 0.08 -0.09 -0.04 2.02 1.98 1na1B1 PRO 149 HG2 0.00 0.01 -0.04 -0.04 2.03 1.96 1na1B1 PRO 149 HG3 -0.06 0.07 -0.11 -0.04 2.03 1.89 1na1B1 PRO 149 HD2 -0.05 0.16 -0.37 -0.04 3.68 3.37 1na1B1 PRO 149 HD3 -0.01 0.20 -0.35 -0.04 3.65 3.44 1na1B1 GLY 150 H 0.07 0.01 -0.62 -0.55 8.43 7.33 1na1B1 GLY 150 HA2 0.11 0.09 0.04 -0.51 4.01 3.75 1na1B1 GLY 150 HA3 0.10 0.10 0.42 -0.51 4.01 4.12 1na1B1 GLU 151 H 0.11 0.13 0.15 -0.55 8.60 8.44 1na1B1 GLU 151 HA 0.17 0.11 0.45 -0.75 4.29 4.27 1na1B1 GLU 151 HB2 0.08 0.05 0.19 -0.04 2.09 2.37 1na1B1 GLU 151 HB3 0.09 -0.03 0.17 -0.04 1.99 2.18 1na1B1 GLU 151 HG2 0.11 0.03 -0.22 -0.04 2.34 2.22 1na1B1 GLU 151 HG3 0.09 -0.05 0.09 -0.04 2.34 2.43 1na1B1 ARG 152 H 0.11 0.13 -0.29 -0.55 8.46 7.86 1na1B1 ARG 152 HA 0.15 -0.02 0.40 -0.75 4.34 4.11 1na1B1 ARG 152 HB2 0.06 0.03 0.11 -0.04 1.90 2.06 1na1B1 ARG 152 HB3 0.04 0.16 -0.05 -0.04 1.80 1.91 1na1B1 ARG 152 HG2 0.07 -0.01 0.06 -0.04 1.67 1.75 1na1B1 ARG 152 HG3 0.07 -0.07 0.05 -0.04 1.67 1.67 1na1B1 ARG 152 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 1na1B1 ARG 152 HD3 0.04 0.02 0.04 -0.04 3.22 3.27 1na1B1 GLY 153 H 0.05 0.35 -0.37 -0.55 8.43 7.91 1na1B1 GLY 153 HA2 -0.25 -0.02 0.31 -0.51 4.01 3.54 1na1B1 GLY 153 HA3 -0.94 0.03 0.36 -0.51 4.01 2.95 1na1B1 ILE 154 H -0.40 0.67 0.32 -0.55 8.25 8.29 1na1B1 ILE 154 HA -0.09 0.16 0.91 -0.75 4.18 4.41 1na1B1 ILE 154 HB -0.14 0.01 0.21 -0.04 1.89 1.92 1na1B1 ILE 154 HG12 -0.02 0.03 -0.02 -0.04 1.49 1.44 1na1B1 ILE 154 HG13 -0.09 -0.08 -0.07 -0.04 1.21 0.94 1na1B1 ILE 154 HG23 -0.07 -0.02 -0.24 -0.04 0.93 0.56 1na1B1 ILE 154 HD13 -0.04 0.04 0.03 -0.04 0.88 0.87 1na1B1 ASP 155 H -0.07 0.22 0.14 -0.55 8.40 8.14 1na1B1 ASP 155 HA -0.23 0.17 0.94 -0.75 4.63 4.76 1na1B1 ASP 155 HB2 0.07 0.11 0.09 -0.04 2.71 2.94 1na1B1 ASP 155 HB3 -0.04 -0.00 0.25 -0.04 2.70 2.87 1na1B1 LEU 156 H -0.40 0.46 0.20 -0.55 8.37 8.09 1na1B1 LEU 156 HA -0.16 0.10 0.30 -0.75 4.35 3.84 1na1B1 LEU 156 HB2 -0.35 0.04 -0.14 -0.04 1.64 1.15 1na1B1 LEU 156 HB3 -0.21 -0.00 -0.01 -0.04 1.64 1.38 1na1B1 LEU 156 HG -0.11 -0.01 -0.11 -0.04 1.64 1.37 1na1B1 LEU 156 HD13 -0.14 -0.02 -0.30 -0.04 0.93 0.42 1na1B1 LEU 156 HD23 -0.11 -0.02 -0.22 -0.04 0.89 0.50 1na1B1 SER 157 H -0.27 0.00 -0.42 -0.55 8.46 7.24 1na1B1 SER 157 HA -0.14 0.26 0.98 -0.75 4.49 4.84 1na1B1 SER 157 HB2 -0.10 0.07 0.17 -0.04 3.95 4.05 1na1B1 SER 157 HB3 -0.21 -0.19 0.15 -0.04 3.93 3.63 1na1B1 SER 158 H -0.11 0.42 -0.04 -0.55 8.46 8.19 1na1B1 SER 158 HA -0.04 0.03 0.56 -0.75 4.49 4.29 1na1B1 SER 158 HB2 -0.02 -0.06 0.16 -0.04 3.95 3.98 1na1B1 SER 158 HB3 -0.04 -0.08 0.16 -0.04 3.93 3.93 1na1B1 ALA 159 H -0.04 0.05 0.14 -0.55 8.40 8.01 1na1B1 ALA 159 HA -0.08 0.13 0.63 -0.75 4.34 4.26 1na1B1 ALA 159 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.40 1na1B1 ASN 160 H -0.16 0.03 0.13 -0.55 8.53 7.98 1na1B1 ASN 160 HA -0.19 0.14 0.31 -0.75 4.76 4.27 1na1B1 ASN 160 HB2 -0.44 -0.04 -0.02 -0.04 2.88 2.34 1na1B1 ASN 160 HB3 -1.20 -0.01 -0.04 -0.04 2.79 1.50 1na1B1 ASN 160 HD21 -0.18 -0.01 0.01 -0.04 7.03 6.81 1na1B1 ASN 160 HD22 -0.34 0.00 -0.02 -0.04 7.74 7.34 1na1B1 GLU 161 H -0.12 0.26 0.16 -0.55 8.60 8.35 1na1B1 GLU 161 HA -0.07 0.11 0.62 -0.75 4.29 4.19 1na1B1 GLU 161 HB2 -0.03 -0.00 0.03 -0.04 2.09 2.05 1na1B1 GLU 161 HB3 -0.02 0.12 0.01 -0.04 1.99 2.06 1na1B1 GLU 161 HG2 -0.08 0.04 -0.07 -0.04 2.34 2.19 1na1B1 GLU 161 HG3 -0.33 -0.06 -0.06 -0.04 2.34 1.85 1na1B1 VAL 162 H -0.03 0.16 0.10 -0.55 8.24 7.92 1na1B1 VAL 162 HA 0.00 -0.00 0.42 -0.75 4.13 3.79 1na1B1 VAL 162 HB 0.03 0.02 0.15 -0.04 2.12 2.27 1na1B1 VAL 162 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1na1B1 VAL 162 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 1na1B1 GLY 163 H -0.14 0.15 0.23 -0.55 8.43 8.12 1na1B1 GLY 163 HA2 -0.07 0.01 0.41 -0.51 4.01 3.85 1na1B1 GLY 163 HA3 -0.00 0.11 0.76 -0.51 4.01 4.37 1na1B1 GLY 164 H -0.63 0.46 -0.25 -0.55 8.43 7.47 1na1B1 GLY 164 HA2 -0.50 0.07 0.41 -0.51 4.01 3.48 1na1B1 GLY 164 HA3 -0.56 0.05 0.33 -0.51 4.01 3.32 1na1B1 PRO 165 HA -0.05 0.13 0.70 -0.51 4.44 4.71 1na1B1 PRO 165 HB2 -0.04 0.14 0.08 -0.04 2.28 2.42 1na1B1 PRO 165 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.93 1na1B1 PRO 165 HG2 -0.01 0.02 -0.08 -0.04 2.03 1.92 1na1B1 PRO 165 HG3 -0.00 0.12 0.01 -0.04 2.03 2.12 1na1B1 PRO 165 HD2 -0.04 0.04 0.20 -0.04 3.68 3.84 1na1B1 PRO 165 HD3 0.06 0.15 0.10 -0.04 3.65 3.92 1na1B1 VAL 166 H 0.00 0.66 0.26 -0.55 8.24 8.62 1na1B1 VAL 166 HA 0.10 0.01 0.50 -0.75 4.13 3.99 1na1B1 VAL 166 HB 0.08 -0.02 -0.10 -0.04 2.12 2.03 1na1B1 VAL 166 HG13 0.02 0.08 -0.14 -0.04 0.97 0.90 1na1B1 VAL 166 HG23 0.05 -0.07 -0.01 -0.04 0.95 0.89 1na1B1 LYS 167 H -0.02 0.07 0.07 -0.55 8.42 8.00 1na1B1 LYS 167 HA -0.04 0.24 0.79 -0.75 4.32 4.56 1na1B1 LYS 167 HB2 -0.08 0.07 0.05 -0.04 1.87 1.87 1na1B1 LYS 167 HB3 -0.09 -0.04 0.14 -0.04 1.79 1.76 1na1B1 LYS 167 HG2 -0.05 0.05 -0.33 -0.04 1.46 1.09 1na1B1 LYS 167 HG3 -0.04 0.00 -0.56 -0.04 1.46 0.82 1na1B1 LYS 167 HD2 -0.08 0.10 -0.27 -0.04 1.69 1.41 1na1B1 LYS 167 HD3 -0.08 0.02 -0.20 -0.04 1.68 1.39 1na1B1 LYS 167 HE2 -0.03 0.00 -0.13 -0.04 2.99 2.79 1na1B1 LYS 167 HE3 -0.05 -0.04 -0.16 -0.04 2.99 2.70 1na1B1 ASP 168 H 0.00 0.08 -0.07 -0.55 8.40 7.86 1na1B1 ASP 168 HA -0.09 0.21 0.68 -0.75 4.63 4.67 1na1B1 ASP 168 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 1na1B1 ASP 168 HB3 -0.19 -0.06 0.05 -0.04 2.70 2.45 1na1B1 VAL 169 H -0.11 0.35 0.20 -0.55 8.24 8.13 1na1B1 VAL 169 HA -0.06 0.07 0.22 -0.75 4.13 3.60 1na1B1 VAL 169 HB -0.09 -0.02 0.02 -0.04 2.12 1.99 1na1B1 VAL 169 HG13 -0.08 0.04 0.04 -0.04 0.97 0.93 1na1B1 VAL 169 HG23 -0.13 0.03 0.13 -0.04 0.95 0.93 1na1B1 LEU 170 H -0.19 0.07 -0.32 -0.55 8.37 7.38 1na1B1 LEU 170 HA -0.12 0.05 0.40 -0.75 4.35 3.92 1na1B1 LEU 170 HB2 -0.31 0.01 0.09 -0.04 1.64 1.39 1na1B1 LEU 170 HB3 -0.90 0.02 -0.04 -0.04 1.64 0.67 1na1B1 LEU 170 HG -0.24 0.03 0.03 -0.04 1.64 1.42 1na1B1 LEU 170 HD13 -0.18 -0.02 0.05 -0.04 0.93 0.73 1na1B1 LEU 170 HD23 -0.08 0.01 0.08 -0.04 0.89 0.85 1na1B1 TYR 171 H -0.08 0.48 -0.34 -0.55 8.29 7.80 1na1B1 TYR 171 HA 0.02 0.44 0.99 -0.75 4.56 5.25 1na1B1 TYR 171 HB2 0.00 -0.03 0.07 -0.04 3.06 3.07 1na1B1 TYR 171 HB3 0.01 -0.15 0.16 -0.04 2.98 2.97 1na1B1 TYR 171 HD2 0.00 0.08 -0.17 -0.04 7.15 7.02 1na1B1 TYR 171 HE2 0.00 0.01 -0.08 -0.04 6.85 6.74 1na1B1 ASN 172 H 0.06 0.46 -0.25 -0.55 8.53 8.26 1na1B1 ASN 172 HA 0.07 0.09 0.21 -0.75 4.76 4.37 1na1B1 ASN 172 HB2 0.13 -0.02 -0.22 -0.04 2.88 2.73 1na1B1 ASN 172 HB3 0.09 0.04 0.03 -0.04 2.79 2.90 1na1B1 ASN 172 HD21 0.09 0.22 -1.10 -0.04 7.03 6.19 1na1B1 ASN 172 HD22 0.11 -0.12 -0.61 -0.04 7.74 7.08 1na1B1 MET 173 H 0.09 0.05 -0.69 -0.55 8.47 7.37 1na1B1 MET 173 HA 0.04 -0.10 0.12 -0.75 4.52 3.82 1na1B1 MET 173 HB2 -0.01 0.27 -0.05 -0.04 2.15 2.32 1na1B1 MET 173 HB3 -0.06 -0.01 0.17 -0.04 2.03 2.09 1na1B1 MET 173 HG2 -0.02 0.04 -0.12 -0.04 2.63 2.49 1na1B1 MET 173 HG3 0.02 -0.14 -0.50 -0.04 2.56 1.91 1na1B1 MET 173 HE3 -0.06 0.00 -0.06 -0.04 2.10 1.94 1na1B1 ASN 174 H 0.11 0.48 -0.27 -0.55 8.53 8.30 1na1B1 ASN 174 HA 0.02 0.07 0.62 -0.75 4.76 4.71 1na1B1 ASN 174 HB2 0.06 0.04 0.12 -0.04 2.88 3.06 1na1B1 ASN 174 HB3 0.06 0.13 -0.29 -0.04 2.79 2.65 1na1B1 ASN 174 HD21 0.16 -0.06 -0.15 -0.04 7.03 6.93 1na1B1 ASN 174 HD22 0.20 0.05 -0.10 -0.04 7.74 7.85 1na1B1 GLY 175 H 0.07 0.18 0.15 -0.55 8.43 8.28 1na1B1 GLY 175 HA2 -0.11 -0.07 0.30 -0.51 4.01 3.62 1na1B1 GLY 175 HA3 -0.04 0.14 0.53 -0.51 4.01 4.13 1na1B1 THR 176 H 0.09 0.26 -0.16 -0.55 8.28 7.92 1na1B1 THR 176 HA 0.03 0.16 0.80 -0.75 4.39 4.62 1na1B1 THR 176 HB 0.08 -0.01 -0.07 -0.04 4.32 4.27 1na1B1 THR 176 HG23 0.06 0.03 -0.23 -0.04 1.22 1.05 1na1B1 LEU 177 H 0.07 0.12 0.07 -0.55 8.37 8.08 1na1B1 LEU 177 HA 0.19 0.30 0.71 -0.75 4.35 4.79 1na1B1 LEU 177 HB2 0.06 -0.00 0.12 -0.04 1.64 1.77 1na1B1 LEU 177 HB3 0.07 -0.10 0.01 -0.04 1.64 1.58 1na1B1 LEU 177 HG 0.11 0.01 -0.04 -0.04 1.64 1.68 1na1B1 LEU 177 HD13 0.06 0.00 0.00 -0.04 0.93 0.95 1na1B1 LEU 177 HD23 0.22 0.04 0.03 -0.04 0.89 1.14 1na1B1 LEU 178 H 0.07 0.50 0.29 -0.55 8.37 8.69 1na1B1 LEU 178 HA 0.04 0.09 0.31 -0.75 4.35 4.04 1na1B1 LEU 178 HB2 -0.00 0.18 0.16 -0.04 1.64 1.93 1na1B1 LEU 178 HB3 0.01 -0.11 0.18 -0.04 1.64 1.68 1na1B1 LEU 178 HG 0.03 -0.04 -0.30 -0.04 1.64 1.28 1na1B1 LEU 178 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1na1B1 LEU 178 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.78 1na1B1 GLY 179 H 0.03 0.09 -0.14 -0.55 8.43 7.86 1na1B1 GLY 179 HA2 0.03 0.06 0.29 -0.51 4.01 3.89 1na1B1 GLY 179 HA3 0.03 0.02 0.26 -0.51 4.01 3.81 1na1B1 ASN 180 H 0.03 0.43 -0.49 -0.55 8.53 7.94 1na1B1 ASN 180 HA -0.01 0.13 0.75 -0.75 4.76 4.87 1na1B1 ASN 180 HB2 0.02 0.12 0.02 -0.04 2.88 3.00 1na1B1 ASN 180 HB3 -0.02 -0.01 0.14 -0.04 2.79 2.86 1na1B1 ASN 180 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1na1B1 ASN 180 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 1na1B1 LEU 181 H 0.02 0.70 -0.21 -0.55 8.37 8.32 1na1B1 LEU 181 HA 0.24 0.07 0.37 -0.75 4.35 4.28 1na1B1 LEU 181 HB2 0.02 0.34 0.15 -0.04 1.64 2.11 1na1B1 LEU 181 HB3 -0.02 -0.04 -0.13 -0.04 1.64 1.41 1na1B1 LEU 181 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 1na1B1 LEU 181 HD13 0.11 0.01 -0.12 -0.04 0.93 0.89 1na1B1 LEU 181 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1na1B1 LEU 182 H -0.10 0.16 -0.48 -0.55 8.37 7.40 1na1B1 LEU 182 HA -0.62 0.11 0.31 -0.75 4.35 3.40 1na1B1 LEU 182 HB2 -0.12 0.05 0.03 -0.04 1.64 1.56 1na1B1 LEU 182 HB3 -0.16 -0.00 -0.01 -0.04 1.64 1.43 1na1B1 LEU 182 HG -1.04 -0.01 -0.04 -0.04 1.64 0.50 1na1B1 LEU 182 HD13 -0.15 0.02 -0.10 -0.04 0.93 0.66 1na1B1 LEU 182 HD23 0.11 -0.00 -0.02 -0.04 0.89 0.94 1na1B1 ILE 183 H -0.11 0.35 -0.47 -0.55 8.25 7.47 1na1B1 ILE 183 HA -0.05 0.01 0.39 -0.75 4.18 3.77 1na1B1 ILE 183 HB -0.14 -0.06 0.08 -0.04 1.89 1.73 1na1B1 ILE 183 HG12 -0.16 -0.04 0.02 -0.04 1.49 1.26 1na1B1 ILE 183 HG13 -0.19 0.02 0.06 -0.04 1.21 1.06 1na1B1 ILE 183 HG23 -0.59 0.07 -0.11 -0.04 0.93 0.26 1na1B1 ILE 183 HD13 -0.04 -0.01 0.06 -0.04 0.88 0.85 1na1B1 PHE 184 H 0.06 0.38 -0.48 -0.55 8.34 7.75 1na1B1 PHE 184 HA 0.04 0.09 0.73 -0.75 4.62 4.73 1na1B1 PHE 184 HB2 -0.03 0.08 0.02 -0.04 3.15 3.18 1na1B1 PHE 184 HB3 -0.02 0.29 0.15 -0.04 3.06 3.45 1na1B1 PHE 184 HD2 0.01 0.06 0.09 -0.04 7.28 7.40 1na1B1 PHE 184 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.28 1na1B1 PHE 184 HZ -0.00 -0.00 -0.06 -0.04 7.32 7.22 1na1B1 PRO 185 HA -0.12 0.01 0.51 -0.51 4.44 4.33 1na1B1 PRO 185 HB2 -0.17 -0.02 0.05 -0.04 2.28 2.11 1na1B1 PRO 185 HB3 -0.36 -0.12 0.18 -0.04 2.02 1.67 1na1B1 PRO 185 HG2 -0.06 0.04 0.22 -0.04 2.03 2.19 1na1B1 PRO 185 HG3 -0.29 -0.01 0.15 -0.04 2.03 1.83 1na1B1 PRO 185 HD2 0.22 0.18 0.32 -0.04 3.68 4.36 1na1B1 PRO 185 HD3 -0.41 0.07 0.24 -0.04 3.65 3.52 1na1B1 HIS 186 H -0.29 0.16 0.31 -0.55 8.41 8.05 1na1B1 HIS 186 HA -0.11 0.17 0.99 -0.75 4.63 4.92 1na1B1 HIS 186 HB2 -0.24 -0.03 0.08 -0.04 3.26 3.03 1na1B1 HIS 186 HB3 -0.10 0.10 -0.21 -0.04 3.20 2.95 1na1B1 HIS 186 HD2 -0.56 -0.12 -0.25 -0.04 6.97 6.00 1na1B1 HIS 186 HE1 -0.03 0.03 0.04 -0.04 7.75 7.75 1na1B1 GLN 187 H -0.07 0.63 0.36 -0.55 8.47 8.83 1na1B1 GLN 187 HA -0.13 0.04 0.58 -0.75 4.36 4.09 1na1B1 GLN 187 HB2 -0.11 0.14 -0.24 -0.04 2.15 1.90 1na1B1 GLN 187 HB3 -0.06 -0.06 -0.09 -0.04 2.02 1.76 1na1B1 GLN 187 HG2 0.00 0.02 0.02 -0.04 2.40 2.40 1na1B1 GLN 187 HG3 -0.00 -0.03 0.19 -0.04 2.39 2.51 1na1B1 GLN 187 HE21 -0.02 -0.13 -0.12 -0.04 6.97 6.65 1na1B1 GLN 187 HE22 -0.06 0.02 0.04 -0.04 7.69 7.65 1na1B1 PHE 188 H 0.17 0.17 0.20 -0.55 8.34 8.33 1na1B1 PHE 188 HA 0.05 0.27 1.12 -0.75 4.62 5.31 1na1B1 PHE 188 HB2 0.06 -0.03 0.08 -0.04 3.15 3.22 1na1B1 PHE 188 HB3 0.06 -0.05 -0.10 -0.04 3.06 2.92 1na1B1 PHE 188 HD2 0.08 0.07 -0.21 -0.04 7.28 7.18 1na1B1 PHE 188 HE2 0.05 0.01 -0.10 -0.04 7.38 7.30 1na1B1 PHE 188 HZ -0.02 0.01 -0.08 -0.04 7.32 7.20 1na1B1 ILE 189 H 0.23 0.74 0.17 -0.55 8.25 8.84 1na1B1 ILE 189 HA 0.09 0.19 0.79 -0.75 4.18 4.49 1na1B1 ILE 189 HB 0.06 -0.09 0.07 -0.04 1.89 1.89 1na1B1 ILE 189 HG12 0.01 0.11 -0.45 -0.04 1.49 1.12 1na1B1 ILE 189 HG13 0.01 -0.01 -0.42 -0.04 1.21 0.75 1na1B1 ILE 189 HG23 0.08 -0.01 -0.32 -0.04 0.93 0.63 1na1B1 ILE 189 HD13 -0.06 0.01 -0.34 -0.04 0.88 0.45 1na1B1 ASN 190 H 0.11 0.24 -0.10 -0.55 8.53 8.24 1na1B1 ASN 190 HA 0.11 0.25 0.92 -0.75 4.76 5.29 1na1B1 ASN 190 HB2 0.03 0.03 0.03 -0.04 2.88 2.93 1na1B1 ASN 190 HB3 0.04 -0.07 0.22 -0.04 2.79 2.95 1na1B1 ASN 190 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 1na1B1 ASN 190 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.70 1na1B1 LEU 191 H 0.16 0.56 0.15 -0.55 8.37 8.70 1na1B1 LEU 191 HA 0.08 0.20 0.19 -0.75 4.35 4.07 1na1B1 LEU 191 HB2 0.09 -0.11 -0.03 -0.04 1.64 1.55 1na1B1 LEU 191 HB3 0.06 0.01 -0.09 -0.04 1.64 1.58 1na1B1 LEU 191 HG 0.27 0.09 -0.06 -0.04 1.64 1.90 1na1B1 LEU 191 HD13 -0.02 -0.04 -0.32 -0.04 0.93 0.51 1na1B1 LEU 191 HD23 0.16 -0.01 -0.17 -0.04 0.89 0.83 1na1B1 ARG 192 H 0.05 -0.03 -0.49 -0.55 8.46 7.43 1na1B1 ARG 192 HA 0.01 0.16 0.55 -0.75 4.34 4.32 1na1B1 ARG 192 HB2 -0.00 0.01 0.11 -0.04 1.90 1.97 1na1B1 ARG 192 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 1na1B1 ARG 192 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.58 1na1B1 ARG 192 HG3 0.02 -0.04 -0.06 -0.04 1.67 1.55 1na1B1 ARG 192 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.08 1na1B1 ARG 192 HD3 0.00 0.03 -0.19 -0.04 3.22 3.02 1na1B1 THR 193 H 0.04 0.76 0.02 -0.55 8.28 8.55 1na1B1 THR 193 HA 0.02 0.16 0.92 -0.75 4.39 4.74 1na1B1 THR 193 HB 0.04 -0.08 0.15 -0.04 4.32 4.39 1na1B1 THR 193 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.16 1na1B1 ASN 194 H 0.05 0.43 0.14 -0.55 8.53 8.59 1na1B1 ASN 194 HA 0.03 0.40 0.69 -0.75 4.76 5.13 1na1B1 ASN 194 HB2 0.07 -0.27 -0.01 -0.04 2.88 2.63 1na1B1 ASN 194 HB3 0.05 -0.05 0.02 -0.04 2.79 2.77 1na1B1 ASN 194 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.96 1na1B1 ASN 194 HD22 0.03 0.07 0.21 -0.04 7.74 8.01 1na1B1 ASN 195 H 0.02 -0.24 0.34 -0.55 8.53 8.10 1na1B1 ASN 195 HA 0.03 0.29 0.36 -0.75 4.76 4.68 1na1B1 ASN 195 HB2 0.00 -0.07 0.11 -0.04 2.88 2.88 1na1B1 ASN 195 HB3 0.01 0.18 -0.25 -0.04 2.79 2.70 1na1B1 ASN 195 HD21 0.00 -0.12 -0.05 -0.04 7.03 6.81 1na1B1 ASN 195 HD22 -0.00 0.03 -0.04 -0.04 7.74 7.69 1na1B1 THR 196 H 0.00 0.00 0.31 -0.55 8.28 8.04 1na1B1 THR 196 HA -0.15 0.37 0.88 -0.75 4.39 4.73 1na1B1 THR 196 HB -0.23 0.06 -0.04 -0.04 4.32 4.07 1na1B1 THR 196 HG23 -0.08 -0.02 -0.20 -0.04 1.22 0.88 1na1B1 ALA 197 H -0.20 0.57 0.31 -0.55 8.40 8.53 1na1B1 ALA 197 HA -0.01 0.15 0.79 -0.75 4.34 4.51 1na1B1 ALA 197 HB3 -0.05 -0.00 -0.14 -0.04 1.41 1.18 1na1B1 THR 198 H 0.01 0.26 0.14 -0.55 8.28 8.14 1na1B1 THR 198 HA 0.07 0.46 1.15 -0.75 4.39 5.33 1na1B1 THR 198 HB 0.05 -0.00 0.10 -0.04 4.32 4.43 1na1B1 THR 198 HG23 0.04 0.01 -0.20 -0.04 1.22 1.02 1na1B1 ILE 199 H -0.01 0.61 0.26 -0.55 8.25 8.56 1na1B1 ILE 199 HA -0.08 0.21 1.00 -0.75 4.18 4.56 1na1B1 ILE 199 HB -0.06 -0.07 -0.01 -0.04 1.89 1.70 1na1B1 ILE 199 HG12 -0.08 0.07 -0.20 -0.04 1.49 1.24 1na1B1 ILE 199 HG13 -0.06 -0.14 -0.71 -0.04 1.21 0.27 1na1B1 ILE 199 HG23 -0.09 -0.00 -0.28 -0.04 0.93 0.52 1na1B1 ILE 199 HD13 -0.07 0.03 -0.30 -0.04 0.88 0.50 1na1B1 VAL 200 H -0.16 0.92 0.41 -0.55 8.24 8.86 1na1B1 VAL 200 HA -0.21 0.15 1.04 -0.75 4.13 4.35 1na1B1 VAL 200 HB -0.52 -0.05 0.24 -0.04 2.12 1.74 1na1B1 VAL 200 HG13 -1.00 0.01 -0.10 -0.04 0.97 -0.16 1na1B1 VAL 200 HG23 -0.39 -0.01 -0.08 -0.04 0.95 0.43 1na1B1 ILE 201 H -0.11 0.78 0.37 -0.55 8.25 8.74 1na1B1 ILE 201 HA -0.08 0.21 1.04 -0.75 4.18 4.61 1na1B1 ILE 201 HB 0.14 -0.20 0.14 -0.04 1.89 1.94 1na1B1 ILE 201 HG12 -0.04 0.04 -0.22 -0.04 1.49 1.22 1na1B1 ILE 201 HG13 -0.04 0.02 -0.23 -0.04 1.21 0.92 1na1B1 ILE 201 HG23 0.04 0.06 -0.09 -0.04 0.93 0.90 1na1B1 ILE 201 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.62 1na1B1 PRO 202 HA -0.08 -0.02 0.60 -0.51 4.44 4.43 1na1B1 PRO 202 HB2 0.02 0.03 -0.13 -0.04 2.28 2.17 1na1B1 PRO 202 HB3 -0.04 0.18 -0.24 -0.04 2.02 1.87 1na1B1 PRO 202 HG2 0.06 -0.03 -0.14 -0.04 2.03 1.88 1na1B1 PRO 202 HG3 0.07 0.18 -0.00 -0.04 2.03 2.24 1na1B1 PRO 202 HD2 0.01 -0.02 0.28 -0.04 3.68 3.92 1na1B1 PRO 202 HD3 -0.08 0.27 0.20 -0.04 3.65 4.00 1na1B1 TYR 203 H 0.08 0.06 0.10 -0.55 8.29 7.98 1na1B1 TYR 203 HA -0.04 0.09 0.44 -0.75 4.56 4.30 1na1B1 TYR 203 HB2 -0.10 -0.02 0.02 -0.04 3.06 2.92 1na1B1 TYR 203 HB3 -0.05 0.01 0.14 -0.04 2.98 3.04 1na1B1 TYR 203 HD2 -0.05 0.06 0.01 -0.04 7.15 7.12 1na1B1 TYR 203 HE2 -0.02 0.14 -0.01 -0.04 6.85 6.91 1na1B1 ILE 204 H -0.38 0.17 0.19 -0.55 8.25 7.68 1na1B1 ILE 204 HA -0.10 0.19 0.98 -0.75 4.18 4.49 1na1B1 ILE 204 HB -0.09 -0.04 0.19 -0.04 1.89 1.91 1na1B1 ILE 204 HG12 0.01 0.04 -0.27 -0.04 1.49 1.23 1na1B1 ILE 204 HG13 -0.01 0.35 -0.18 -0.04 1.21 1.33 1na1B1 ILE 204 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 1na1B1 ILE 204 HD13 0.17 -0.03 -0.03 -0.04 0.88 0.96 1na1B1 ASN 205 H -0.09 0.39 0.14 -0.55 8.53 8.43 1na1B1 ASN 205 HA -0.06 0.08 0.54 -0.75 4.76 4.57 1na1B1 ASN 205 HB2 -0.52 0.08 -0.33 -0.04 2.88 2.07 1na1B1 ASN 205 HB3 0.05 0.20 -0.11 -0.04 2.79 2.88 1na1B1 ASN 205 HD21 0.23 -0.03 -0.04 -0.04 7.03 7.15 1na1B1 ASN 205 HD22 0.15 0.04 -0.12 -0.04 7.74 7.77 1na1B1 SER 206 H 0.06 0.15 0.12 -0.55 8.46 8.24 1na1B1 SER 206 HA 0.03 0.17 0.63 -0.75 4.49 4.58 1na1B1 SER 206 HB2 0.03 0.01 0.17 -0.04 3.95 4.12 1na1B1 SER 206 HB3 0.02 0.01 0.08 -0.04 3.93 4.00 1na1B1 VAL 207 H 0.12 0.12 -0.39 -0.55 8.24 7.54 1na1B1 VAL 207 HA 0.07 0.22 0.80 -0.75 4.13 4.47 1na1B1 VAL 207 HB 0.08 0.04 0.05 -0.04 2.12 2.25 1na1B1 VAL 207 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.83 1na1B1 VAL 207 HG23 0.16 -0.05 -0.14 -0.04 0.95 0.88 1na1B1 PRO 208 HA 0.04 0.08 0.31 -0.51 4.44 4.37 1na1B1 PRO 208 HB2 -0.00 -0.13 0.04 -0.04 2.28 2.15 1na1B1 PRO 208 HB3 -0.00 0.04 -0.07 -0.04 2.02 1.94 1na1B1 PRO 208 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 1na1B1 PRO 208 HG3 0.03 0.19 0.10 -0.04 2.03 2.30 1na1B1 PRO 208 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 1na1B1 PRO 208 HD3 0.05 0.18 0.24 -0.04 3.65 4.07 1na1B1 ILE 209 H 0.03 0.24 -0.05 -0.55 8.25 7.92 1na1B1 ILE 209 HA -0.18 0.18 0.58 -0.75 4.18 4.01 1na1B1 ILE 209 HB -0.09 0.02 -0.29 -0.04 1.89 1.49 1na1B1 ILE 209 HG12 -0.04 -0.07 -0.07 -0.04 1.49 1.27 1na1B1 ILE 209 HG13 -0.18 0.08 -0.20 -0.04 1.21 0.86 1na1B1 ILE 209 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.70 1na1B1 ILE 209 HD13 -0.07 -0.00 -0.24 -0.04 0.88 0.53 1na1B1 ASP 210 H 0.05 0.45 0.17 -0.55 8.40 8.53 1na1B1 ASP 210 HA 0.10 0.10 0.72 -0.75 4.63 4.80 1na1B1 ASP 210 HB2 0.21 0.00 -0.38 -0.04 2.71 2.51 1na1B1 ASP 210 HB3 0.16 0.13 -0.05 -0.04 2.70 2.89 1na1B1 SER 211 H 0.13 0.11 0.21 -0.55 8.46 8.35 1na1B1 SER 211 HA 0.09 0.33 0.79 -0.75 4.49 4.94 1na1B1 SER 211 HB2 0.09 0.08 0.21 -0.04 3.95 4.29 1na1B1 SER 211 HB3 0.12 -0.04 0.21 -0.04 3.93 4.18 1na1B1 MET 212 H 0.06 0.30 0.20 -0.55 8.47 8.48 1na1B1 MET 212 HA 0.07 0.27 0.77 -0.75 4.52 4.87 1na1B1 MET 212 HB2 -0.01 0.13 0.06 -0.04 2.15 2.29 1na1B1 MET 212 HB3 0.04 -0.06 0.11 -0.04 2.03 2.08 1na1B1 MET 212 HG2 0.09 0.06 -0.13 -0.04 2.63 2.62 1na1B1 MET 212 HG3 0.08 0.04 -0.03 -0.04 2.56 2.61 1na1B1 MET 212 HE3 0.20 -0.02 -0.14 -0.04 2.10 2.11 1na1B1 THR 213 H 0.07 -0.02 -0.11 -0.55 8.28 7.67 1na1B1 THR 213 HA 0.09 0.25 0.89 -0.75 4.39 4.87 1na1B1 THR 213 HB 0.21 -0.00 -0.03 -0.04 4.32 4.45 1na1B1 THR 213 HG23 -0.16 0.03 -0.10 -0.04 1.22 0.94 1na1B1 ARG 214 H 0.16 -0.00 -0.02 -0.55 8.46 8.05 1na1B1 ARG 214 HA 0.32 0.20 0.64 -0.75 4.34 4.75 1na1B1 ARG 214 HB2 0.17 0.02 0.14 -0.04 1.90 2.18 1na1B1 ARG 214 HB3 0.16 -0.03 0.06 -0.04 1.80 1.95 1na1B1 ARG 214 HG2 0.13 -0.09 0.06 -0.04 1.67 1.73 1na1B1 ARG 214 HG3 0.14 0.07 -0.19 -0.04 1.67 1.64 1na1B1 ARG 214 HD2 0.08 0.01 0.03 -0.04 3.22 3.29 1na1B1 ARG 214 HD3 0.08 -0.00 0.05 -0.04 3.22 3.30 1na1B1 HIS 215 H 0.20 0.17 -0.43 -0.55 8.41 7.81 1na1B1 HIS 215 HA 0.05 0.15 0.83 -0.75 4.63 4.90 1na1B1 HIS 215 HB2 0.06 -0.03 -0.17 -0.04 3.26 3.08 1na1B1 HIS 215 HB3 0.07 0.13 0.08 -0.04 3.20 3.44 1na1B1 HIS 215 HD2 0.01 0.02 -0.12 -0.04 6.97 6.83 1na1B1 HIS 215 HE1 0.01 -0.07 -0.00 -0.04 7.75 7.64 1na1B1 ASN 216 H 0.19 0.20 0.04 -0.55 8.53 8.42 1na1B1 ASN 216 HA -0.05 0.15 0.90 -0.75 4.76 5.01 1na1B1 ASN 216 HB2 -0.05 0.01 0.11 -0.04 2.88 2.90 1na1B1 ASN 216 HB3 -0.06 0.04 -0.01 -0.04 2.79 2.73 1na1B1 ASN 216 HD21 -0.58 -0.00 -0.02 -0.04 7.03 6.39 1na1B1 ASN 216 HD22 -0.33 0.11 0.01 -0.04 7.74 7.49 1na1B1 ASN 217 H -0.13 0.24 0.30 -0.55 8.53 8.39 1na1B1 ASN 217 HA -0.28 0.03 0.47 -0.75 4.76 4.22 1na1B1 ASN 217 HB2 -0.07 -0.03 0.06 -0.04 2.88 2.81 1na1B1 ASN 217 HB3 -0.24 0.09 0.14 -0.04 2.79 2.73 1na1B1 ASN 217 HD21 0.10 0.01 0.04 -0.04 7.03 7.15 1na1B1 ASN 217 HD22 0.13 -0.04 -0.03 -0.04 7.74 7.76 1na1B1 VAL 218 H -0.06 0.34 0.09 -0.55 8.24 8.06 1na1B1 VAL 218 HA -0.03 0.24 0.74 -0.75 4.13 4.33 1na1B1 VAL 218 HB -0.06 0.01 -0.20 -0.04 2.12 1.83 1na1B1 VAL 218 HG13 -0.03 -0.03 -0.29 -0.04 0.97 0.59 1na1B1 VAL 218 HG23 -0.07 -0.04 -0.30 -0.04 0.95 0.50 1na1B1 SER 219 H -0.06 0.48 0.29 -0.55 8.46 8.63 1na1B1 SER 219 HA 0.02 0.01 1.09 -0.75 4.49 4.85 1na1B1 SER 219 HB2 0.12 0.23 0.15 -0.04 3.95 4.40 1na1B1 SER 219 HB3 0.07 -0.04 0.07 -0.04 3.93 3.99 1na1B1 LEU 220 H 0.11 0.27 0.08 -0.55 8.37 8.28 1na1B1 LEU 220 HA -0.01 0.32 0.98 -0.75 4.35 4.88 1na1B1 LEU 220 HB2 -0.05 -0.02 -0.10 -0.04 1.64 1.43 1na1B1 LEU 220 HB3 0.10 -0.11 0.01 -0.04 1.64 1.60 1na1B1 LEU 220 HG 0.12 -0.02 -0.41 -0.04 1.64 1.29 1na1B1 LEU 220 HD13 -0.04 0.06 -0.12 -0.04 0.93 0.78 1na1B1 LEU 220 HD23 -0.27 -0.02 -0.20 -0.04 0.89 0.36 1na1B1 MET 221 H 0.03 0.64 0.33 -0.55 8.47 8.93 1na1B1 MET 221 HA 0.22 0.22 1.10 -0.75 4.52 5.31 1na1B1 MET 221 HB2 -0.02 -0.01 0.05 -0.04 2.15 2.13 1na1B1 MET 221 HB3 0.03 0.00 -0.04 -0.04 2.03 1.98 1na1B1 MET 221 HG2 0.06 0.05 0.05 -0.04 2.63 2.76 1na1B1 MET 221 HG3 0.02 -0.04 -0.37 -0.04 2.56 2.13 1na1B1 MET 221 HE3 0.02 -0.01 -0.16 -0.04 2.10 1.91 1na1B1 VAL 222 H 0.33 0.44 0.21 -0.55 8.24 8.67 1na1B1 VAL 222 HA 0.09 0.27 0.89 -0.75 4.13 4.63 1na1B1 VAL 222 HB 0.50 -0.06 0.11 -0.04 2.12 2.63 1na1B1 VAL 222 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 1na1B1 VAL 222 HG23 0.17 -0.00 -0.24 -0.04 0.95 0.83 1na1B1 ILE 223 H 0.03 0.59 0.20 -0.55 8.25 8.52 1na1B1 ILE 223 HA -0.04 0.20 1.12 -0.75 4.18 4.70 1na1B1 ILE 223 HB 0.00 -0.05 0.09 -0.04 1.89 1.89 1na1B1 ILE 223 HG12 -0.04 0.04 -0.10 -0.04 1.49 1.35 1na1B1 ILE 223 HG13 0.02 -0.14 -0.53 -0.04 1.21 0.53 1na1B1 ILE 223 HG23 -0.04 0.07 -0.12 -0.04 0.93 0.80 1na1B1 ILE 223 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 1na1B1 PRO 224 HA -0.07 0.02 0.45 -0.51 4.44 4.33 1na1B1 PRO 224 HB2 0.08 0.14 -0.10 -0.04 2.28 2.36 1na1B1 PRO 224 HB3 0.19 -0.01 -0.14 -0.04 2.02 2.01 1na1B1 PRO 224 HG2 -0.22 0.01 -0.23 -0.04 2.03 1.55 1na1B1 PRO 224 HG3 -0.58 -0.03 -0.17 -0.04 2.03 1.21 1na1B1 PRO 224 HD2 -0.21 0.36 -0.25 -0.04 3.68 3.54 1na1B1 PRO 224 HD3 -0.17 0.08 0.03 -0.04 3.65 3.54 1na1B1 ILE 225 H 0.12 0.59 0.33 -0.55 8.25 8.74 1na1B1 ILE 225 HA 0.06 0.15 0.80 -0.75 4.18 4.43 1na1B1 ILE 225 HB 0.09 -0.07 0.18 -0.04 1.89 2.05 1na1B1 ILE 225 HG12 0.17 0.10 -0.05 -0.04 1.49 1.68 1na1B1 ILE 225 HG13 0.30 -0.05 -0.07 -0.04 1.21 1.35 1na1B1 ILE 225 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 1na1B1 ILE 225 HD13 0.07 0.02 -0.15 -0.04 0.88 0.78 1na1B1 ALA 226 H 0.11 0.18 0.22 -0.55 8.40 8.36 1na1B1 ALA 226 HA 0.07 0.16 0.65 -0.75 4.34 4.47 1na1B1 ALA 226 HB3 0.07 -0.03 0.09 -0.04 1.41 1.49 1na1B1 PRO 227 HA 0.34 0.01 0.26 -0.51 4.44 4.53 1na1B1 PRO 227 HB2 0.07 0.12 0.05 -0.04 2.28 2.48 1na1B1 PRO 227 HB3 0.10 0.08 0.09 -0.04 2.02 2.25 1na1B1 PRO 227 HG2 0.05 0.02 -0.07 -0.04 2.03 1.99 1na1B1 PRO 227 HG3 0.04 0.01 0.05 -0.04 2.03 2.09 1na1B1 PRO 227 HD2 0.06 -0.02 0.20 -0.04 3.68 3.89 1na1B1 PRO 227 HD3 0.07 0.27 0.22 -0.04 3.65 4.17 1na1B1 LEU 228 H 0.11 0.10 0.06 -0.55 8.37 8.09 1na1B1 LEU 228 HA -0.44 0.17 0.56 -0.75 4.35 3.89 1na1B1 LEU 228 HB2 -1.87 -0.02 -0.08 -0.04 1.64 -0.38 1na1B1 LEU 228 HB3 -0.45 -0.06 -0.17 -0.04 1.64 0.92 1na1B1 LEU 228 HG -0.32 -0.04 -0.41 -0.04 1.64 0.83 1na1B1 LEU 228 HD13 -0.57 -0.03 -0.05 -0.04 0.93 0.23 1na1B1 LEU 228 HD23 -0.50 -0.01 -0.27 -0.04 0.89 0.06 1na1B1 THR 229 H -0.21 0.30 0.22 -0.55 8.28 8.04 1na1B1 THR 229 HA -0.10 0.08 0.75 -0.75 4.39 4.36 1na1B1 THR 229 HB -0.05 0.03 0.09 -0.04 4.32 4.34 1na1B1 THR 229 HG23 -0.06 -0.01 -0.25 -0.04 1.22 0.86 1na1B1 VAL 230 H -0.14 0.16 0.09 -0.55 8.24 7.80 1na1B1 VAL 230 HA -0.60 0.17 1.00 -0.75 4.13 3.95 1na1B1 VAL 230 HB -0.27 0.03 -0.02 -0.04 2.12 1.82 1na1B1 VAL 230 HG13 -0.08 0.03 -0.14 -0.04 0.97 0.74 1na1B1 VAL 230 HG23 -0.11 0.02 -0.23 -0.04 0.95 0.60 1na1B1 PRO 231 HA -0.10 0.08 0.43 -0.51 4.44 4.34 1na1B1 PRO 231 HB2 -0.17 0.07 -0.02 -0.04 2.28 2.11 1na1B1 PRO 231 HB3 -0.08 0.05 0.03 -0.04 2.02 1.97 1na1B1 PRO 231 HG2 -0.17 0.03 -0.05 -0.04 2.03 1.80 1na1B1 PRO 231 HG3 -0.14 -0.01 -0.01 -0.04 2.03 1.82 1na1B1 PRO 231 HD2 -0.87 0.08 0.15 -0.04 3.68 3.00 1na1B1 PRO 231 HD3 -0.70 0.12 -0.05 -0.04 3.65 2.98 1na1B1 THR 232 H -0.07 0.09 0.13 -0.55 8.28 7.88 1na1B1 THR 232 HA -0.06 0.00 0.39 -0.75 4.39 3.97 1na1B1 THR 232 HB -0.06 -0.02 0.14 -0.04 4.32 4.35 1na1B1 THR 232 HG23 -0.04 -0.00 -0.14 -0.04 1.22 1.00 1na1B1 GLY 233 H -0.05 0.10 0.18 -0.55 8.43 8.12 1na1B1 GLY 233 HA2 -0.04 -0.01 0.32 -0.51 4.01 3.78 1na1B1 GLY 233 HA3 -0.04 0.03 0.41 -0.51 4.01 3.90 1na1B1 ALA 234 H -0.07 0.34 -0.13 -0.55 8.40 7.99 1na1B1 ALA 234 HA -0.03 0.13 0.81 -0.75 4.34 4.49 1na1B1 ALA 234 HB3 -0.07 -0.00 -0.05 -0.04 1.41 1.26 1na1B1 THR 235 H 0.00 0.10 0.13 -0.55 8.28 7.96 1na1B1 THR 235 HA -0.01 0.08 0.41 -0.75 4.39 4.12 1na1B1 THR 235 HB 0.02 0.04 0.17 -0.04 4.32 4.51 1na1B1 THR 235 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.12 1na1B1 PRO 236 HA -0.05 0.11 0.48 -0.51 4.44 4.46 1na1B1 PRO 236 HB2 -0.03 -0.09 0.26 -0.04 2.28 2.38 1na1B1 PRO 236 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 1na1B1 PRO 236 HG2 0.00 -0.01 0.04 -0.04 2.03 2.02 1na1B1 PRO 236 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1na1B1 PRO 236 HD2 -0.00 0.04 0.16 -0.04 3.68 3.83 1na1B1 PRO 236 HD3 -0.01 0.23 0.23 -0.04 3.65 4.05 1na1B1 SER 237 H 0.00 0.56 -0.35 -0.55 8.46 8.13 1na1B1 SER 237 HA -0.02 0.27 0.66 -0.75 4.49 4.64 1na1B1 SER 237 HB2 0.08 -0.00 -0.08 -0.04 3.95 3.91 1na1B1 SER 237 HB3 0.04 0.02 -0.29 -0.04 3.93 3.66 1na1B1 LEU 238 H 0.09 0.52 0.30 -0.55 8.37 8.74 1na1B1 LEU 238 HA 0.03 0.18 0.84 -0.75 4.35 4.65 1na1B1 LEU 238 HB2 -0.08 -0.09 -0.02 -0.04 1.64 1.41 1na1B1 LEU 238 HB3 0.19 0.07 -0.10 -0.04 1.64 1.76 1na1B1 LEU 238 HG -0.03 0.25 0.11 -0.04 1.64 1.93 1na1B1 LEU 238 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1na1B1 LEU 238 HD23 -0.14 -0.05 -0.13 -0.04 0.89 0.53 1na1B1 PRO 239 HA 0.06 0.24 0.89 -0.51 4.44 5.12 1na1B1 PRO 239 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 1na1B1 PRO 239 HB3 0.02 -0.00 0.04 -0.04 2.02 2.04 1na1B1 PRO 239 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 1na1B1 PRO 239 HG3 0.01 0.02 0.06 -0.04 2.03 2.07 1na1B1 PRO 239 HD2 0.02 0.15 0.29 -0.04 3.68 4.10 1na1B1 PRO 239 HD3 0.03 0.12 0.12 -0.04 3.65 3.88 1na1B1 ILE 240 H -0.08 0.66 0.34 -0.55 8.25 8.62 1na1B1 ILE 240 HA -0.06 0.34 1.02 -0.75 4.18 4.73 1na1B1 ILE 240 HB -0.41 -0.10 0.05 -0.04 1.89 1.39 1na1B1 ILE 240 HG12 -0.00 0.09 -0.11 -0.04 1.49 1.43 1na1B1 ILE 240 HG13 0.10 -0.02 -0.42 -0.04 1.21 0.83 1na1B1 ILE 240 HG23 -0.25 0.00 -0.22 -0.04 0.93 0.43 1na1B1 ILE 240 HD13 -0.50 -0.03 -0.18 -0.04 0.88 0.13 1na1B1 THR 241 H -0.13 0.62 0.30 -0.55 8.28 8.52 1na1B1 THR 241 HA -0.14 0.19 1.01 -0.75 4.39 4.70 1na1B1 THR 241 HB -0.11 -0.04 0.05 -0.04 4.32 4.18 1na1B1 THR 241 HG23 -0.10 0.03 -0.16 -0.04 1.22 0.95 1na1B1 VAL 242 H -0.23 0.28 0.06 -0.55 8.24 7.80 1na1B1 VAL 242 HA -0.31 0.22 1.03 -0.75 4.13 4.31 1na1B1 VAL 242 HB -0.72 0.02 0.08 -0.04 2.12 1.46 1na1B1 VAL 242 HG13 -0.66 -0.01 -0.27 -0.04 0.97 -0.01 1na1B1 VAL 242 HG23 -0.88 -0.01 -0.26 -0.04 0.95 -0.23 1na1B1 THR 243 H -0.16 0.78 0.30 -0.55 8.28 8.66 1na1B1 THR 243 HA -0.05 0.23 1.07 -0.75 4.39 4.89 1na1B1 THR 243 HB -0.10 0.03 0.12 -0.04 4.32 4.32 1na1B1 THR 243 HG23 -0.05 -0.01 -0.34 -0.04 1.22 0.78 1na1B1 ILE 244 H 0.07 0.74 0.37 -0.55 8.25 8.89 1na1B1 ILE 244 HA 0.11 0.29 1.13 -0.75 4.18 4.95 1na1B1 ILE 244 HB -0.05 0.01 0.02 -0.04 1.89 1.83 1na1B1 ILE 244 HG12 -0.14 0.01 -0.20 -0.04 1.49 1.12 1na1B1 ILE 244 HG13 -0.19 -0.06 -0.52 -0.04 1.21 0.40 1na1B1 ILE 244 HG23 -0.09 -0.01 -0.24 -0.04 0.93 0.56 1na1B1 ILE 244 HD13 -0.28 -0.00 -0.20 -0.04 0.88 0.36 1na1B1 ALA 245 H 0.05 0.37 0.20 -0.55 8.40 8.48 1na1B1 ALA 245 HA -0.10 0.45 1.03 -0.75 4.34 4.98 1na1B1 ALA 245 HB3 -0.84 -0.05 -0.31 -0.04 1.41 0.16 1na1B1 PRO 246 HA -0.25 0.26 0.70 -0.51 4.44 4.64 1na1B1 PRO 246 HB2 -0.06 -0.04 -0.04 -0.04 2.28 2.09 1na1B1 PRO 246 HB3 -0.25 0.01 0.07 -0.04 2.02 1.81 1na1B1 PRO 246 HG2 -0.75 0.06 0.13 -0.04 2.03 1.43 1na1B1 PRO 246 HG3 -0.49 -0.04 0.01 -0.04 2.03 1.48 1na1B1 PRO 246 HD2 -0.05 0.11 0.45 -0.04 3.68 4.15 1na1B1 PRO 246 HD3 0.04 0.17 0.28 -0.04 3.65 4.10 1na1B1 MET 247 H -0.32 0.72 0.25 -0.55 8.47 8.58 1na1B1 MET 247 HA -0.13 -0.00 0.55 -0.75 4.52 4.18 1na1B1 MET 247 HB2 -0.13 -0.02 -0.08 -0.04 2.15 1.88 1na1B1 MET 247 HB3 -0.15 0.11 -0.14 -0.04 2.03 1.80 1na1B1 MET 247 HG2 -0.22 0.01 -0.48 -0.04 2.63 1.90 1na1B1 MET 247 HG3 -0.23 -0.01 -0.25 -0.04 2.56 2.03 1na1B1 MET 247 HE3 -0.04 -0.00 -0.11 -0.04 2.10 1.90 1na1B1 CYS 248 H -0.17 0.12 0.08 -0.55 8.50 7.98 1na1B1 CYS 248 HA -0.80 -0.00 0.26 -0.75 4.58 3.28 1na1B1 CYS 248 HB2 -0.36 0.21 -0.17 -0.04 2.97 2.60 1na1B1 CYS 248 HB3 -0.78 0.01 -0.11 -0.04 2.97 2.05 1na1B1 THR 249 H -0.08 -0.04 -0.12 -0.55 8.28 7.49 1na1B1 THR 249 HA -0.23 0.30 0.77 -0.75 4.39 4.47 1na1B1 THR 249 HB 0.01 -0.12 -0.03 -0.04 4.32 4.14 1na1B1 THR 249 HG23 -0.32 0.03 -0.11 -0.04 1.22 0.78 1na1B1 GLU 250 H -0.46 0.74 0.43 -0.55 8.60 8.76 1na1B1 GLU 250 HA -0.19 0.30 1.00 -0.75 4.29 4.65 1na1B1 GLU 250 HB2 -0.07 0.05 -0.13 -0.04 2.09 1.91 1na1B1 GLU 250 HB3 -0.18 -0.08 0.07 -0.04 1.99 1.75 1na1B1 GLU 250 HG2 -0.07 -0.03 -0.06 -0.04 2.34 2.14 1na1B1 GLU 250 HG3 -0.01 0.04 -0.07 -0.04 2.34 2.25 1na1B1 PHE 251 H -0.14 0.53 0.39 -0.55 8.34 8.56 1na1B1 PHE 251 HA -0.21 0.25 1.12 -0.75 4.62 5.03 1na1B1 PHE 251 HB2 -0.64 -0.09 0.09 -0.04 3.15 2.46 1na1B1 PHE 251 HB3 -1.33 0.08 0.03 -0.04 3.06 1.81 1na1B1 PHE 251 HD2 -0.17 0.06 -0.05 -0.04 7.28 7.07 1na1B1 PHE 251 HE2 -0.19 -0.03 -0.14 -0.04 7.38 6.98 1na1B1 PHE 251 HZ -0.65 0.02 -0.09 -0.04 7.32 6.56 1na1B1 SER 252 H 0.07 0.77 0.21 -0.55 8.46 8.97 1na1B1 SER 252 HA 0.10 0.12 0.75 -0.75 4.49 4.71 1na1B1 SER 252 HB2 0.00 0.05 -0.34 -0.04 3.95 3.62 1na1B1 SER 252 HB3 0.03 -0.04 -0.16 -0.04 3.93 3.72 1na1B1 GLY 253 H 0.13 0.18 0.11 -0.55 8.43 8.31 1na1B1 GLY 253 HA2 0.08 0.05 0.39 -0.51 4.01 4.03 1na1B1 GLY 253 HA3 0.09 0.04 0.57 -0.51 4.01 4.21 1na1B1 ILE 254 H 0.09 0.04 0.11 -0.55 8.25 7.94 1na1B1 ILE 254 HA -0.27 0.26 0.60 -0.75 4.18 4.01 1na1B1 ILE 254 HB -0.16 -0.05 -0.00 -0.04 1.89 1.63 1na1B1 ILE 254 HG12 -0.16 0.07 -0.12 -0.04 1.49 1.24 1na1B1 ILE 254 HG13 -0.52 0.10 -0.02 -0.04 1.21 0.73 1na1B1 ILE 254 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.86 1na1B1 ILE 254 HD13 -0.20 -0.02 -0.05 -0.04 0.88 0.57 1na1B1 ARG 255 H -0.04 0.81 0.39 -0.55 8.46 9.07 1na1B1 ARG 255 HA 0.01 0.03 0.41 -0.75 4.34 4.04 1na1B1 ARG 255 HB2 0.02 -0.04 0.20 -0.04 1.90 2.04 1na1B1 ARG 255 HB3 0.02 0.08 -0.52 -0.04 1.80 1.33 1na1B1 ARG 255 HG2 0.03 0.02 -0.20 -0.04 1.67 1.48 1na1B1 ARG 255 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 1na1B1 ARG 255 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 1na1B1 ARG 255 HD3 0.03 0.07 -0.14 -0.04 3.22 3.13 1na1B1 SER 256 H 0.04 0.09 0.12 -0.55 8.46 8.16 1na1B1 SER 256 HA 0.09 0.01 0.36 -0.75 4.49 4.19 1na1B1 SER 256 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.88 1na1B1 SER 256 HB3 0.00 0.06 -0.01 -0.04 3.93 3.94 1na1B1 LYS 257 H -0.01 0.02 -0.29 -0.55 8.42 7.58 1na1B1 LYS 257 HA -0.27 0.21 0.20 -0.75 4.32 3.70 1na1B1 LYS 257 HB2 -1.54 -0.07 -0.02 -0.04 1.87 0.20 1na1B1 LYS 257 HB3 -0.34 0.31 0.72 -0.04 1.79 2.44 1na1B1 LYS 257 HG2 -0.34 0.02 -0.19 -0.04 1.46 0.91 1na1B1 LYS 257 HG3 -0.42 -0.01 -0.17 -0.04 1.46 0.82 1na1B1 LYS 257 HD2 -1.31 -0.04 -0.02 -0.04 1.69 0.28 1na1B1 LYS 257 HD3 -0.46 -0.04 0.00 -0.04 1.68 1.14 1na1B1 LYS 257 HE2 -0.34 -0.00 -0.02 -0.04 2.99 2.58 1na1B1 LYS 257 HE3 -0.42 0.02 -0.03 -0.04 2.99 2.52 1na1B1 SER 258 H 0.01 0.55 0.18 -0.55 8.46 8.66 1na1B1 SER 258 HA -0.01 -0.03 0.30 -0.75 4.49 3.99 1na1B1 SER 258 HB2 0.34 -0.02 -0.02 -0.04 3.95 4.21 1na1B1 SER 258 HB3 0.09 -0.04 -0.02 -0.04 3.93 3.91 1na1B1 ILE 259 H -0.05 0.17 0.11 -0.55 8.25 7.94 1na1B1 ILE 259 HA -0.15 0.17 0.79 -0.75 4.18 4.23 1na1B1 ILE 259 HB -0.07 -0.06 0.15 -0.04 1.89 1.86 1na1B1 ILE 259 HG12 -0.13 0.08 -0.02 -0.04 1.49 1.38 1na1B1 ILE 259 HG13 -0.09 0.10 -0.15 -0.04 1.21 1.03 1na1B1 ILE 259 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 1na1B1 ILE 259 HD13 -0.07 -0.02 -0.02 -0.04 0.88 0.73 1na1B1 VAL 260 H -0.13 0.20 -0.00 -0.55 8.24 7.75 1na1B1 VAL 260 HA -0.17 0.24 1.00 -0.75 4.13 4.44 1na1B1 VAL 260 HB -0.17 0.07 -0.02 -0.04 2.12 1.97 1na1B1 VAL 260 HG13 0.14 -0.01 -0.19 -0.04 0.97 0.88 1na1B1 VAL 260 HG23 0.04 0.01 -0.10 -0.04 0.95 0.86 1na1B1 PRO 261 HA -0.16 -0.04 0.37 -0.51 4.44 4.09 1na1B1 PRO 261 HB2 -0.35 0.01 0.09 -0.04 2.28 1.99 1na1B1 PRO 261 HB3 -0.19 -0.01 0.07 -0.04 2.02 1.84 1na1B1 PRO 261 HG2 -0.81 0.01 0.09 -0.04 2.03 1.28 1na1B1 PRO 261 HG3 -0.32 0.05 0.10 -0.04 2.03 1.82 1na1B1 PRO 261 HD2 -1.13 0.13 0.14 -0.04 3.68 2.77 1na1B1 PRO 261 HD3 -0.43 0.18 0.22 -0.04 3.65 3.58 1na1B1 GLN 262 H -0.09 0.09 0.09 -0.55 8.47 8.02 1na1B1 GLN 262 HA -0.06 0.01 0.20 -0.75 4.36 3.76 1na1B1 GLN 262 HB2 -0.06 -0.10 -0.19 -0.04 2.15 1.76 1na1B1 GLN 262 HB3 -0.04 0.24 0.04 -0.04 2.02 2.22 1na1B1 GLN 262 HG2 -0.04 -0.01 0.05 -0.04 2.40 2.37 1na1B1 GLN 262 HG3 -0.05 -0.04 -0.00 -0.04 2.39 2.26 1na1B1 GLN 262 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 1na1B1 GLN 262 HE22 -0.02 0.00 0.04 -0.04 7.69 7.67