============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. HIS 6 0.900 20.446 103.794 127.318 -99.200 -91.000 TYR 9 0.840 30.313 102.462 120.869 -99.200 -91.000 TRP 20 1.040 38.777 96.429 102.151 -99.200 -91.000 TRP6 20 1.020 36.952 97.659 101.282 -99.200 -91.000 PHE 57 1.000 44.410 110.617 89.971 -99.200 -91.000 PHE 64 1.000 29.844 116.472 104.786 -99.200 -91.000 PHE 102 1.000 24.069 131.286 97.879 -99.200 -91.000 HIS 104 0.900 29.058 128.515 96.254 -99.200 -91.000 PHE 106 1.000 32.540 123.059 95.905 -99.200 -91.000 PHE 108 1.000 38.612 120.088 94.921 -99.200 -91.000 PHE 116 1.000 55.208 112.299 109.262 -99.200 -91.000 TYR 117 0.840 57.573 120.748 112.141 -99.200 -91.000 TYR 118 0.840 60.998 112.778 114.879 -99.200 -91.000 TYR 132 0.840 51.548 112.315 121.847 -99.200 -91.000 PHE 138 1.000 54.559 123.255 104.219 -99.200 -91.000 HIS 139 0.900 45.626 121.718 102.823 -99.200 -91.000 TRP 156 1.040 35.198 136.735 93.091 -99.200 -91.000 TRP6 156 1.020 36.341 138.001 91.467 -99.200 -91.000 PHE 169 1.000 41.293 138.631 102.684 -99.200 -91.000 TRP 172 1.040 43.129 140.915 111.252 -99.200 -91.000 TRP6 172 1.020 42.580 143.200 110.850 -99.200 -91.000 PHE 176 1.000 34.217 134.136 106.375 -99.200 -91.000 TRP 177 1.040 39.378 128.391 107.077 -99.200 -91.000 TRP6 177 1.020 41.629 128.468 106.365 -99.200 -91.000 PHE 178 1.000 40.288 127.397 110.544 -99.200 -91.000 PHE 183 1.000 40.785 131.745 116.259 -99.200 -91.000 TRP 216 1.040 42.726 129.455 98.560 -99.200 -91.000 TRP6 216 1.020 42.501 128.873 100.851 -99.200 -91.000 PHE 218 1.000 45.091 125.586 104.537 -99.200 -91.000 HIS 220 0.900 46.734 121.131 109.084 -99.200 -91.000 TRP 232 1.040 50.546 112.506 103.672 -99.200 -91.000 TRP6 232 1.020 48.886 114.070 103.007 -99.200 -91.000 PHE 236 1.000 44.416 108.489 99.134 -99.200 -91.000 PHE 251 1.000 24.214 115.573 114.197 -99.200 -91.000 PHE 266 1.000 35.382 102.479 107.515 -99.200 -91.000 HIS 283 0.900 39.277 106.748 118.904 -99.200 -91.000 HIS 290 0.900 38.955 119.148 116.865 -99.200 -91.000 HIS 291 0.900 31.878 113.773 122.116 -99.200 -91.000 PHE 297 1.000 29.970 121.666 127.630 -99.200 -91.000 PHE 300 1.000 28.783 110.334 130.141 -99.200 -91.000 TYR 314 0.840 42.865 86.002 111.499 -99.200 -91.000 TYR 318 0.840 47.437 93.860 126.076 -99.200 -91.000 TYR 323 0.840 38.044 88.639 125.593 -99.200 -91.000 TYR 331 0.840 37.480 87.316 121.061 -99.200 -91.000 TRP 333 1.040 36.461 94.705 125.045 -99.200 -91.000 TRP6 333 1.020 36.557 93.545 122.991 -99.200 -91.000 TYR 338 0.840 33.898 99.209 125.958 -99.200 -91.000 TRP 341 1.040 39.031 103.550 126.394 -99.200 -91.000 TRP6 341 1.020 37.817 103.316 124.370 -99.200 -91.000 HIS 344 0.900 40.183 108.505 129.635 -99.200 -91.000 PHE 353 1.000 39.284 98.728 123.774 -99.200 -91.000 TYR 357 0.840 42.938 90.797 114.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bsdA1 ASP 8 HA 0.03 -0.10 0.23 -0.75 4.63 4.04 3bsdA1 ASP 8 HB2 0.02 -0.03 0.06 -0.04 2.71 2.72 3bsdA1 ASP 8 HB3 0.03 0.04 -0.08 -0.04 2.70 2.65 3bsdA1 VAL 9 H 0.04 0.15 0.13 -0.55 8.24 8.00 3bsdA1 VAL 9 HA 0.03 0.18 0.69 -0.75 4.13 4.28 3bsdA1 VAL 9 HB 0.03 -0.05 0.03 -0.04 2.12 2.10 3bsdA1 VAL 9 HG13 0.03 -0.03 -0.20 -0.04 0.97 0.73 3bsdA1 VAL 9 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 3bsdA1 THR 10 H 0.04 0.17 0.09 -0.55 8.28 8.03 3bsdA1 THR 10 HA 0.05 0.12 0.73 -0.75 4.39 4.53 3bsdA1 THR 10 HB 0.09 0.16 0.24 -0.04 4.32 4.77 3bsdA1 THR 10 HG23 0.08 -0.02 -0.20 -0.04 1.22 1.04 3bsdA1 THR 11 H 0.04 0.23 0.28 -0.55 8.28 8.28 3bsdA1 THR 11 HA 0.02 0.16 1.16 -0.75 4.39 4.97 3bsdA1 THR 11 HB -0.22 -0.01 -0.00 -0.04 4.32 4.05 3bsdA1 THR 11 HG23 -0.22 -0.01 -0.12 -0.04 1.22 0.83 3bsdA1 ALA 12 H -0.00 0.82 0.37 -0.55 8.40 9.04 3bsdA1 ALA 12 HA -0.10 0.32 1.11 -0.75 4.34 4.91 3bsdA1 ALA 12 HB3 -0.14 -0.01 0.06 -0.04 1.41 1.28 3bsdA1 HIS 13 H 0.04 1.06 0.44 -0.55 8.41 9.41 3bsdA1 HIS 13 HA 0.02 0.30 1.15 -0.75 4.63 5.35 3bsdA1 HIS 13 HB2 0.00 -0.08 0.23 -0.04 3.26 3.38 3bsdA1 HIS 13 HB3 0.00 0.01 0.07 -0.04 3.20 3.24 3bsdA1 HIS 13 HD2 0.02 0.07 -0.03 -0.04 6.97 6.99 3bsdA1 HIS 13 HE1 0.03 -0.03 -0.04 -0.04 7.75 7.66 3bsdA1 SER 14 H 0.03 0.59 0.39 -0.55 8.46 8.92 3bsdA1 SER 14 HA -0.10 0.30 0.96 -0.75 4.49 4.90 3bsdA1 SER 14 HB2 -0.62 0.05 0.12 -0.04 3.95 3.46 3bsdA1 SER 14 HB3 -0.05 -0.00 -0.06 -0.04 3.93 3.77 3bsdA1 ASP 15 H -0.32 0.59 0.42 -0.55 8.40 8.54 3bsdA1 ASP 15 HA -0.15 0.20 0.91 -0.75 4.63 4.84 3bsdA1 ASP 15 HB2 -0.05 -0.06 0.13 -0.04 2.71 2.69 3bsdA1 ASP 15 HB3 -0.01 0.01 0.00 -0.04 2.70 2.66 3bsdA1 TYR 16 H 0.05 0.63 0.47 -0.55 8.29 8.89 3bsdA1 TYR 16 HA 0.09 0.31 1.20 -0.75 4.56 5.40 3bsdA1 TYR 16 HB2 0.14 -0.09 0.16 -0.04 3.06 3.23 3bsdA1 TYR 16 HB3 0.11 0.07 0.12 -0.04 2.98 3.24 3bsdA1 TYR 16 HD2 0.21 0.02 -0.08 -0.04 7.15 7.25 3bsdA1 TYR 16 HE2 0.15 -0.01 -0.14 -0.04 6.85 6.81 3bsdA1 GLU 17 H 0.15 0.82 0.46 -0.55 8.60 9.49 3bsdA1 GLU 17 HA 0.11 0.35 1.12 -0.75 4.29 5.12 3bsdA1 GLU 17 HB2 0.07 -0.03 -0.13 -0.04 2.09 1.96 3bsdA1 GLU 17 HB3 0.06 -0.06 0.07 -0.04 1.99 2.02 3bsdA1 GLU 17 HG2 0.04 0.02 -0.20 -0.04 2.34 2.16 3bsdA1 GLU 17 HG3 0.06 0.02 0.04 -0.04 2.34 2.42 3bsdA1 ILE 18 H 0.04 0.56 0.37 -0.55 8.25 8.67 3bsdA1 ILE 18 HA -0.03 0.39 1.13 -0.75 4.18 4.92 3bsdA1 ILE 18 HB -0.03 -0.05 0.20 -0.04 1.89 1.96 3bsdA1 ILE 18 HG12 -0.03 0.07 -0.05 -0.04 1.49 1.43 3bsdA1 ILE 18 HG13 0.01 -0.09 -0.38 -0.04 1.21 0.71 3bsdA1 ILE 18 HG23 -0.09 -0.00 -0.18 -0.04 0.93 0.62 3bsdA1 ILE 18 HD13 -0.11 -0.00 -0.08 -0.04 0.88 0.64 3bsdA1 VAL 19 H -0.04 0.64 0.37 -0.55 8.24 8.65 3bsdA1 VAL 19 HA -0.03 0.21 0.99 -0.75 4.13 4.54 3bsdA1 VAL 19 HB -0.02 -0.07 0.19 -0.04 2.12 2.18 3bsdA1 VAL 19 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.81 3bsdA1 VAL 19 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 3bsdA1 LEU 20 H -0.08 0.60 0.24 -0.55 8.37 8.58 3bsdA1 LEU 20 HA -0.06 0.14 0.85 -0.75 4.35 4.52 3bsdA1 LEU 20 HB2 -0.22 -0.06 0.10 -0.04 1.64 1.42 3bsdA1 LEU 20 HB3 -0.13 0.17 -0.03 -0.04 1.64 1.61 3bsdA1 LEU 20 HG -0.16 -0.03 -0.24 -0.04 1.64 1.16 3bsdA1 LEU 20 HD13 -0.44 -0.01 -0.15 -0.04 0.93 0.29 3bsdA1 LEU 20 HD23 -0.08 0.01 -0.18 -0.04 0.89 0.60 3bsdA1 GLU 21 H 0.01 0.49 0.19 -0.55 8.60 8.75 3bsdA1 GLU 21 HA -0.02 -0.03 0.59 -0.75 4.29 4.07 3bsdA1 GLU 21 HB2 0.08 -0.04 -0.03 -0.04 2.09 2.06 3bsdA1 GLU 21 HB3 0.11 -0.01 0.00 -0.04 1.99 2.05 3bsdA1 GLU 21 HG2 -0.01 0.07 0.01 -0.04 2.34 2.36 3bsdA1 GLU 21 HG3 -0.04 -0.06 0.08 -0.04 2.34 2.28 3bsdA1 GLY 22 H -0.02 0.01 0.15 -0.55 8.43 8.02 3bsdA1 GLY 22 HA2 -0.13 0.16 0.47 -0.51 4.01 4.01 3bsdA1 GLY 22 HA3 0.03 -0.06 0.35 -0.51 4.01 3.82 3bsdA1 GLY 23 H 0.18 0.08 0.15 -0.55 8.43 8.29 3bsdA1 GLY 23 HA2 0.12 0.02 0.34 -0.51 4.01 3.98 3bsdA1 GLY 23 HA3 0.07 0.02 0.52 -0.51 4.01 4.11 3bsdA1 SER 24 H 0.05 0.10 0.11 -0.55 8.46 8.17 3bsdA1 SER 24 HA 0.04 0.25 0.71 -0.75 4.49 4.73 3bsdA1 SER 24 HB2 0.02 0.01 0.15 -0.04 3.95 4.09 3bsdA1 SER 24 HB3 0.03 -0.03 0.07 -0.04 3.93 3.96 3bsdA1 SER 25 H 0.06 0.09 -0.16 -0.55 8.46 7.91 3bsdA1 SER 25 HA 0.17 0.02 0.70 -0.75 4.49 4.63 3bsdA1 SER 25 HB2 0.06 -0.05 0.14 -0.04 3.95 4.06 3bsdA1 SER 25 HB3 0.07 0.52 0.04 -0.04 3.93 4.52 3bsdA1 SER 26 H 0.16 0.15 0.12 -0.55 8.46 8.34 3bsdA1 SER 26 HA 0.04 0.25 0.67 -0.75 4.49 4.70 3bsdA1 SER 26 HB2 -0.03 0.25 0.26 -0.04 3.95 4.38 3bsdA1 SER 26 HB3 0.01 0.09 0.08 -0.04 3.93 4.07 3bsdA1 TRP 27 H 0.34 0.02 -0.25 -0.55 7.97 7.53 3bsdA1 TRP 27 HA -0.06 0.10 0.49 -0.75 4.62 4.39 3bsdA1 TRP 27 HB2 -0.05 -0.05 0.06 -0.04 3.23 3.16 3bsdA1 TRP 27 HB3 -0.07 0.05 -0.06 -0.04 3.23 3.11 3bsdA1 TRP 27 HD1 -0.02 -0.16 0.12 -0.04 7.22 7.13 3bsdA1 TRP 27 HE1 -0.01 0.49 0.28 -0.04 10.20 10.92 3bsdA1 TRP 27 HE3 -0.05 -0.02 -0.16 -0.04 7.59 7.32 3bsdA1 TRP 27 HZ2 0.01 -0.12 0.14 -0.04 7.44 7.42 3bsdA1 TRP 27 HZ3 0.02 0.09 -0.14 -0.04 7.13 7.06 3bsdA1 TRP 27 HH2 0.03 0.18 -0.42 -0.04 7.19 6.93 3bsdA1 GLY 28 H -0.09 0.52 0.37 -0.55 8.43 8.68 3bsdA1 GLY 28 HA2 -0.02 0.10 0.66 -0.51 4.01 4.24 3bsdA1 GLY 28 HA3 -0.14 0.05 0.44 -0.51 4.01 3.85 3bsdA1 LYS 29 H -0.07 0.54 0.39 -0.55 8.42 8.74 3bsdA1 LYS 29 HA -0.14 0.33 1.28 -0.75 4.32 5.03 3bsdA1 LYS 29 HB2 -0.03 -0.06 0.22 -0.04 1.87 1.96 3bsdA1 LYS 29 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 3bsdA1 LYS 29 HG2 0.01 0.02 0.07 -0.04 1.46 1.53 3bsdA1 LYS 29 HG3 0.01 0.01 0.13 -0.04 1.46 1.56 3bsdA1 LYS 29 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 3bsdA1 LYS 29 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 3bsdA1 LYS 29 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3bsdA1 LYS 29 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3bsdA1 VAL 30 H -0.09 0.59 0.33 -0.55 8.24 8.53 3bsdA1 VAL 30 HA -0.01 0.35 1.10 -0.75 4.13 4.82 3bsdA1 VAL 30 HB 0.11 -0.07 0.07 -0.04 2.12 2.18 3bsdA1 VAL 30 HG13 0.11 0.00 -0.12 -0.04 0.97 0.93 3bsdA1 VAL 30 HG23 -0.19 0.01 -0.23 -0.04 0.95 0.50 3bsdA1 LYS 31 H 0.07 0.69 0.45 -0.55 8.42 9.07 3bsdA1 LYS 31 HA 0.08 0.37 1.01 -0.75 4.32 5.03 3bsdA1 LYS 31 HB2 0.05 -0.06 -0.00 -0.04 1.87 1.82 3bsdA1 LYS 31 HB3 0.06 -0.09 0.09 -0.04 1.79 1.81 3bsdA1 LYS 31 HG2 0.06 0.27 0.43 -0.04 1.46 2.17 3bsdA1 LYS 31 HG3 0.04 -0.08 0.10 -0.04 1.46 1.48 3bsdA1 LYS 31 HD2 0.04 -0.07 -0.01 -0.04 1.69 1.61 3bsdA1 LYS 31 HD3 0.05 -0.04 -0.11 -0.04 1.68 1.54 3bsdA1 LYS 31 HE2 0.05 0.03 -0.15 -0.04 2.99 2.88 3bsdA1 LYS 31 HE3 0.06 0.25 0.20 -0.04 2.99 3.46 3bsdA1 ALA 32 H 0.09 0.64 0.46 -0.55 8.40 9.06 3bsdA1 ALA 32 HA 0.13 0.33 1.00 -0.75 4.34 5.05 3bsdA1 ALA 32 HB3 0.24 -0.00 -0.03 -0.04 1.41 1.57 3bsdA1 ARG 33 H -0.04 0.60 0.46 -0.55 8.46 8.93 3bsdA1 ARG 33 HA 0.04 0.25 1.00 -0.75 4.34 4.87 3bsdA1 ARG 33 HB2 -0.02 -0.07 0.20 -0.04 1.90 1.98 3bsdA1 ARG 33 HB3 0.01 0.03 0.15 -0.04 1.80 1.94 3bsdA1 ARG 33 HG2 0.02 0.01 0.10 -0.04 1.67 1.77 3bsdA1 ARG 33 HG3 0.03 -0.02 -0.32 -0.04 1.67 1.32 3bsdA1 ARG 33 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 3bsdA1 ARG 33 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 3bsdA1 ALA 34 H 0.04 0.71 0.44 -0.55 8.40 9.05 3bsdA1 ALA 34 HA 0.00 0.31 0.87 -0.75 4.34 4.77 3bsdA1 ALA 34 HB3 0.05 -0.01 0.00 -0.04 1.41 1.41 3bsdA1 LYS 35 H 0.06 0.91 0.44 -0.55 8.42 9.28 3bsdA1 LYS 35 HA 0.05 0.36 1.22 -0.75 4.32 5.20 3bsdA1 LYS 35 HB2 0.09 -0.03 0.14 -0.04 1.87 2.03 3bsdA1 LYS 35 HB3 0.12 -0.02 0.07 -0.04 1.79 1.92 3bsdA1 LYS 35 HG2 0.05 0.08 0.17 -0.04 1.46 1.72 3bsdA1 LYS 35 HG3 0.04 0.03 -0.05 -0.04 1.46 1.44 3bsdA1 LYS 35 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 3bsdA1 LYS 35 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3bsdA1 LYS 35 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 3bsdA1 LYS 35 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.89 3bsdA1 VAL 36 H 0.02 0.76 0.44 -0.55 8.24 8.91 3bsdA1 VAL 36 HA 0.02 0.37 0.75 -0.75 4.13 4.51 3bsdA1 VAL 36 HB -0.10 -0.01 0.05 -0.04 2.12 2.01 3bsdA1 VAL 36 HG13 -0.06 -0.01 0.01 -0.04 0.97 0.87 3bsdA1 VAL 36 HG23 -0.09 0.02 -0.19 -0.04 0.95 0.64 3bsdA1 ASN 37 H 0.03 0.24 0.15 -0.55 8.53 8.41 3bsdA1 ASN 37 HA 0.03 0.26 0.96 -0.75 4.76 5.26 3bsdA1 ASN 37 HB2 0.04 0.07 0.27 -0.04 2.88 3.21 3bsdA1 ASN 37 HB3 0.06 -0.06 0.16 -0.04 2.79 2.91 3bsdA1 ASN 37 HD21 0.05 0.25 0.02 -0.04 7.03 7.31 3bsdA1 ASN 37 HD22 0.04 -0.02 0.09 -0.04 7.74 7.81 3bsdA1 ALA 38 H 0.01 0.17 -0.44 -0.55 8.40 7.59 3bsdA1 ALA 38 HA 0.03 0.23 0.74 -0.75 4.34 4.58 3bsdA1 ALA 38 HB3 0.02 0.00 -0.11 -0.04 1.41 1.28 3bsdA1 PRO 39 HA 0.01 0.18 0.42 -0.51 4.44 4.54 3bsdA1 PRO 39 HB2 0.00 0.13 -0.08 -0.04 2.28 2.29 3bsdA1 PRO 39 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 3bsdA1 PRO 39 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 3bsdA1 PRO 39 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 3bsdA1 PRO 39 HD2 0.04 0.06 0.11 -0.04 3.68 3.85 3bsdA1 PRO 39 HD3 0.02 0.15 0.14 -0.04 3.65 3.92 3bsdA1 PRO 40 HA -0.01 0.12 0.54 -0.51 4.44 4.57 3bsdA1 PRO 40 HB2 -0.02 -0.14 -0.09 -0.04 2.28 2.00 3bsdA1 PRO 40 HB3 -0.06 0.05 0.07 -0.04 2.02 2.03 3bsdA1 PRO 40 HG2 0.02 -0.05 -0.00 -0.04 2.03 1.96 3bsdA1 PRO 40 HG3 0.00 0.02 0.09 -0.04 2.03 2.11 3bsdA1 PRO 40 HD2 0.01 0.05 0.13 -0.04 3.68 3.83 3bsdA1 PRO 40 HD3 0.01 0.23 0.25 -0.04 3.65 4.10 3bsdA1 ALA 41 H 0.01 0.15 0.03 -0.55 8.40 8.05 3bsdA1 ALA 41 HA -0.03 0.19 0.55 -0.75 4.34 4.30 3bsdA1 ALA 41 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 3bsdA1 SER 42 H -0.00 0.13 -0.68 -0.55 8.46 7.36 3bsdA1 SER 42 HA -0.00 0.17 0.81 -0.75 4.49 4.71 3bsdA1 SER 42 HB2 0.02 -0.03 0.01 -0.04 3.95 3.92 3bsdA1 SER 42 HB3 0.02 -0.00 -0.00 -0.04 3.93 3.91 3bsdA1 PRO 43 HA -0.02 0.13 0.52 -0.51 4.44 4.55 3bsdA1 PRO 43 HB2 -0.02 -0.01 0.01 -0.04 2.28 2.22 3bsdA1 PRO 43 HB3 -0.03 0.03 0.07 -0.04 2.02 2.06 3bsdA1 PRO 43 HG2 -0.01 -0.01 0.02 -0.04 2.03 1.99 3bsdA1 PRO 43 HG3 -0.02 0.03 0.05 -0.04 2.03 2.04 3bsdA1 PRO 43 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 3bsdA1 PRO 43 HD3 -0.02 0.29 0.05 -0.04 3.65 3.92 3bsdA1 LEU 44 H 0.01 0.11 -0.36 -0.55 8.37 7.58 3bsdA1 LEU 44 HA 0.01 0.16 0.72 -0.75 4.35 4.49 3bsdA1 LEU 44 HB2 0.02 -0.04 0.00 -0.04 1.64 1.58 3bsdA1 LEU 44 HB3 0.02 0.00 -0.15 -0.04 1.64 1.47 3bsdA1 LEU 44 HG 0.00 -0.02 -0.24 -0.04 1.64 1.34 3bsdA1 LEU 44 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 3bsdA1 LEU 44 HD23 0.00 0.02 0.05 -0.04 0.89 0.93 3bsdA1 LEU 45 H 0.02 0.30 0.14 -0.55 8.37 8.28 3bsdA1 LEU 45 HA 0.04 0.12 0.44 -0.75 4.35 4.19 3bsdA1 LEU 45 HB2 0.02 0.00 -0.04 -0.04 1.64 1.58 3bsdA1 LEU 45 HB3 0.03 -0.11 0.03 -0.04 1.64 1.54 3bsdA1 LEU 45 HG 0.02 0.21 -0.47 -0.04 1.64 1.35 3bsdA1 LEU 45 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.70 3bsdA1 LEU 45 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.79 3bsdA1 PRO 46 HA 0.05 0.10 0.52 -0.51 4.44 4.60 3bsdA1 PRO 46 HB2 0.04 0.06 0.05 -0.04 2.28 2.38 3bsdA1 PRO 46 HB3 0.04 0.10 0.21 -0.04 2.02 2.34 3bsdA1 PRO 46 HG2 0.03 0.05 0.15 -0.04 2.03 2.21 3bsdA1 PRO 46 HG3 0.03 -0.04 0.17 -0.04 2.03 2.15 3bsdA1 PRO 46 HD2 0.02 0.14 0.39 -0.04 3.68 4.19 3bsdA1 PRO 46 HD3 0.02 0.13 0.41 -0.04 3.65 4.16 3bsdA1 ALA 47 H 0.10 0.46 0.19 -0.55 8.40 8.60 3bsdA1 ALA 47 HA 0.10 0.26 0.92 -0.75 4.34 4.87 3bsdA1 ALA 47 HB3 0.17 0.04 0.08 -0.04 1.41 1.66 3bsdA1 ASP 48 H 0.04 0.62 0.34 -0.55 8.40 8.85 3bsdA1 ASP 48 HA -0.06 0.25 1.06 -0.75 4.63 5.13 3bsdA1 ASP 48 HB2 -0.02 -0.04 0.22 -0.04 2.71 2.83 3bsdA1 ASP 48 HB3 -0.05 0.05 0.15 -0.04 2.70 2.81 3bsdA1 CYS 49 H -0.72 0.70 0.46 -0.55 8.50 8.39 3bsdA1 CYS 49 HA -0.20 0.22 1.10 -0.75 4.58 4.94 3bsdA1 CYS 49 HB2 -0.29 -0.00 -0.17 -0.04 2.97 2.46 3bsdA1 CYS 49 HB3 -1.30 -0.04 0.04 -0.04 2.97 1.63 3bsdA1 ASP 50 H -0.09 0.74 0.47 -0.55 8.40 8.97 3bsdA1 ASP 50 HA -0.09 0.20 1.15 -0.75 4.63 5.13 3bsdA1 ASP 50 HB2 -0.05 -0.04 0.18 -0.04 2.71 2.75 3bsdA1 ASP 50 HB3 -0.05 0.04 0.06 -0.04 2.70 2.71 3bsdA1 VAL 51 H -0.05 0.85 0.50 -0.55 8.24 8.99 3bsdA1 VAL 51 HA -0.24 0.42 1.29 -0.75 4.13 4.85 3bsdA1 VAL 51 HB -0.07 -0.05 0.10 -0.04 2.12 2.05 3bsdA1 VAL 51 HG13 -0.57 -0.01 -0.12 -0.04 0.97 0.23 3bsdA1 VAL 51 HG23 0.07 -0.02 -0.15 -0.04 0.95 0.81 3bsdA1 LYS 52 H -0.26 0.41 0.39 -0.55 8.42 8.40 3bsdA1 LYS 52 HA -0.07 0.28 1.14 -0.75 4.32 4.93 3bsdA1 LYS 52 HB2 -0.05 0.02 0.02 -0.04 1.87 1.83 3bsdA1 LYS 52 HB3 -0.08 -0.03 0.21 -0.04 1.79 1.85 3bsdA1 LYS 52 HG2 -0.04 -0.05 -0.25 -0.04 1.46 1.07 3bsdA1 LYS 52 HG3 -0.02 0.06 -0.06 -0.04 1.46 1.40 3bsdA1 LYS 52 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 3bsdA1 LYS 52 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 3bsdA1 LYS 52 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3bsdA1 LYS 52 HE3 -0.01 -0.02 -0.10 -0.04 2.99 2.82 3bsdA1 LEU 53 H -0.05 0.74 0.45 -0.55 8.37 8.96 3bsdA1 LEU 53 HA -0.06 0.45 1.28 -0.75 4.35 5.27 3bsdA1 LEU 53 HB2 -0.06 -0.11 0.16 -0.04 1.64 1.59 3bsdA1 LEU 53 HB3 -0.04 0.08 0.16 -0.04 1.64 1.80 3bsdA1 LEU 53 HG -0.11 -0.03 -0.12 -0.04 1.64 1.34 3bsdA1 LEU 53 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.78 3bsdA1 LEU 53 HD23 -0.17 0.04 -0.06 -0.04 0.89 0.66 3bsdA1 ASN 54 H 0.00 0.50 0.43 -0.55 8.53 8.92 3bsdA1 ASN 54 HA 0.04 0.23 1.00 -0.75 4.76 5.27 3bsdA1 ASN 54 HB2 0.03 -0.09 0.11 -0.04 2.88 2.89 3bsdA1 ASN 54 HB3 0.04 0.06 0.16 -0.04 2.79 3.02 3bsdA1 ASN 54 HD21 0.00 -0.00 -0.19 -0.04 7.03 6.79 3bsdA1 ASN 54 HD22 -0.00 -0.02 -0.27 -0.04 7.74 7.41 3bsdA1 VAL 55 H 0.07 0.73 0.37 -0.55 8.24 8.86 3bsdA1 VAL 55 HA 0.06 0.24 0.75 -0.75 4.13 4.43 3bsdA1 VAL 55 HB 0.04 0.06 -0.05 -0.04 2.12 2.14 3bsdA1 VAL 55 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 3bsdA1 VAL 55 HG23 0.09 0.00 -0.13 -0.04 0.95 0.87 3bsdA1 LYS 56 H 0.08 0.56 0.36 -0.55 8.42 8.86 3bsdA1 LYS 56 HA 0.10 0.16 0.95 -0.75 4.32 4.77 3bsdA1 LYS 56 HB2 0.05 -0.05 0.06 -0.04 1.87 1.90 3bsdA1 LYS 56 HB3 0.06 0.16 0.03 -0.04 1.79 2.00 3bsdA1 LYS 56 HG2 0.05 0.01 0.02 -0.04 1.46 1.50 3bsdA1 LYS 56 HG3 0.07 0.03 -0.18 -0.04 1.46 1.35 3bsdA1 LYS 56 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 3bsdA1 LYS 56 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.62 3bsdA1 LYS 56 HE2 0.05 -0.02 -0.11 -0.04 2.99 2.86 3bsdA1 LYS 56 HE3 0.06 -0.20 -0.16 -0.04 2.99 2.65 3bsdA1 PRO 57 HA 0.08 0.08 0.69 -0.51 4.44 4.78 3bsdA1 PRO 57 HB2 0.06 -0.01 -0.01 -0.04 2.28 2.27 3bsdA1 PRO 57 HB3 0.06 0.10 0.09 -0.04 2.02 2.23 3bsdA1 PRO 57 HG2 0.07 0.04 -0.29 -0.04 2.03 1.82 3bsdA1 PRO 57 HG3 0.11 0.26 -0.17 -0.04 2.03 2.19 3bsdA1 PRO 57 HD2 0.07 0.07 0.10 -0.04 3.68 3.88 3bsdA1 PRO 57 HD3 0.12 0.14 -0.29 -0.04 3.65 3.58 3bsdA1 LEU 58 H 0.10 0.45 0.28 -0.55 8.37 8.65 3bsdA1 LEU 58 HA 0.05 0.18 0.82 -0.75 4.35 4.64 3bsdA1 LEU 58 HB2 0.06 -0.01 -0.13 -0.04 1.64 1.53 3bsdA1 LEU 58 HB3 0.13 -0.06 -0.22 -0.04 1.64 1.45 3bsdA1 LEU 58 HG -0.00 -0.00 -0.24 -0.04 1.64 1.35 3bsdA1 LEU 58 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 3bsdA1 LEU 58 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.63 3bsdA1 ASP 59 H 0.15 0.33 0.06 -0.55 8.40 8.40 3bsdA1 ASP 59 HA 0.06 0.30 0.66 -0.75 4.63 4.91 3bsdA1 ASP 59 HB2 0.07 0.09 -0.13 -0.04 2.71 2.70 3bsdA1 ASP 59 HB3 0.20 -0.14 0.13 -0.04 2.70 2.86 3bsdA1 PRO 60 HA 0.03 -0.04 0.66 -0.51 4.44 4.58 3bsdA1 PRO 60 HB2 0.02 0.04 0.03 -0.04 2.28 2.34 3bsdA1 PRO 60 HB3 0.03 0.14 0.09 -0.04 2.02 2.23 3bsdA1 PRO 60 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 3bsdA1 PRO 60 HG3 0.03 0.12 0.03 -0.04 2.03 2.18 3bsdA1 PRO 60 HD2 0.04 0.16 -0.00 -0.04 3.68 3.84 3bsdA1 PRO 60 HD3 0.05 0.11 -0.20 -0.04 3.65 3.57 3bsdA1 ALA 61 H 0.02 0.06 0.22 -0.55 8.40 8.15 3bsdA1 ALA 61 HA 0.02 0.04 0.39 -0.75 4.34 4.03 3bsdA1 ALA 61 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 3bsdA1 LYS 62 H 0.07 0.36 0.07 -0.55 8.42 8.36 3bsdA1 LYS 62 HA 0.03 0.21 0.82 -0.75 4.32 4.62 3bsdA1 LYS 62 HB2 0.11 -0.01 -0.01 -0.04 1.87 1.92 3bsdA1 LYS 62 HB3 0.24 -0.02 0.08 -0.04 1.79 2.05 3bsdA1 LYS 62 HG2 0.21 -0.01 0.09 -0.04 1.46 1.71 3bsdA1 LYS 62 HG3 0.09 0.04 0.12 -0.04 1.46 1.68 3bsdA1 LYS 62 HD2 0.11 0.00 0.01 -0.04 1.69 1.77 3bsdA1 LYS 62 HD3 0.16 -0.01 -0.01 -0.04 1.68 1.79 3bsdA1 LYS 62 HE2 0.58 -0.01 -0.02 -0.04 2.99 3.50 3bsdA1 LYS 62 HE3 0.27 0.00 -0.00 -0.04 2.99 3.22 3bsdA1 GLY 63 H 0.03 -0.02 0.36 -0.55 8.43 8.25 3bsdA1 GLY 63 HA2 -0.03 -0.03 0.32 -0.51 4.01 3.76 3bsdA1 GLY 63 HA3 -0.08 0.14 0.30 -0.51 4.01 3.86 3bsdA1 PHE 64 H 0.17 0.14 -0.15 -0.55 8.34 7.94 3bsdA1 PHE 64 HA 0.09 0.31 0.40 -0.75 4.62 4.67 3bsdA1 PHE 64 HB2 0.03 -0.06 0.07 -0.04 3.15 3.15 3bsdA1 PHE 64 HB3 0.04 -0.01 -0.09 -0.04 3.06 2.96 3bsdA1 PHE 64 HD2 0.03 -0.02 -0.10 -0.04 7.28 7.14 3bsdA1 PHE 64 HE2 0.01 0.03 -0.20 -0.04 7.38 7.18 3bsdA1 PHE 64 HZ 0.01 -0.03 -0.11 -0.04 7.32 7.15 3bsdA1 VAL 65 H 0.35 0.53 0.50 -0.55 8.24 9.06 3bsdA1 VAL 65 HA 0.14 0.13 0.98 -0.75 4.13 4.62 3bsdA1 VAL 65 HB 0.32 0.09 0.21 -0.04 2.12 2.69 3bsdA1 VAL 65 HG13 0.16 -0.00 -0.13 -0.04 0.97 0.96 3bsdA1 VAL 65 HG23 0.05 0.02 -0.09 -0.04 0.95 0.89 3bsdA1 ARG 66 H 0.10 0.64 0.32 -0.55 8.46 8.97 3bsdA1 ARG 66 HA 0.08 0.31 1.14 -0.75 4.34 5.11 3bsdA1 ARG 66 HB2 0.04 -0.04 0.03 -0.04 1.90 1.89 3bsdA1 ARG 66 HB3 0.05 -0.01 0.18 -0.04 1.80 1.99 3bsdA1 ARG 66 HG2 0.02 -0.04 -0.08 -0.04 1.67 1.53 3bsdA1 ARG 66 HG3 0.04 0.08 -0.21 -0.04 1.67 1.53 3bsdA1 ARG 66 HD2 -0.00 -0.02 -0.12 -0.04 3.22 3.03 3bsdA1 ARG 66 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 3bsdA1 ILE 67 H 0.08 0.65 0.37 -0.55 8.25 8.81 3bsdA1 ILE 67 HA 0.06 0.26 1.19 -0.75 4.18 4.94 3bsdA1 ILE 67 HB 0.09 -0.05 -0.01 -0.04 1.89 1.88 3bsdA1 ILE 67 HG12 0.06 -0.00 -0.05 -0.04 1.49 1.45 3bsdA1 ILE 67 HG13 0.05 0.26 0.22 -0.04 1.21 1.69 3bsdA1 ILE 67 HG23 0.09 0.01 0.02 -0.04 0.93 1.01 3bsdA1 ILE 67 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.81 3bsdA1 SER 68 H 0.04 0.53 0.43 -0.55 8.46 8.91 3bsdA1 SER 68 HA 0.06 0.36 1.22 -0.75 4.49 5.37 3bsdA1 SER 68 HB2 0.02 -0.00 0.04 -0.04 3.95 3.96 3bsdA1 SER 68 HB3 0.03 -0.01 0.15 -0.04 3.93 4.05 3bsdA1 ALA 69 H 0.06 0.54 0.43 -0.55 8.40 8.89 3bsdA1 ALA 69 HA -0.10 0.40 1.14 -0.75 4.34 5.03 3bsdA1 ALA 69 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 3bsdA1 VAL 70 H -0.20 0.59 0.40 -0.55 8.24 8.48 3bsdA1 VAL 70 HA 0.02 0.25 1.13 -0.75 4.13 4.78 3bsdA1 VAL 70 HB -0.07 -0.04 0.23 -0.04 2.12 2.20 3bsdA1 VAL 70 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.79 3bsdA1 VAL 70 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.84 3bsdA1 PHE 71 H 0.27 0.84 0.39 -0.55 8.34 9.29 3bsdA1 PHE 71 HA 0.01 0.25 1.09 -0.75 4.62 5.21 3bsdA1 PHE 71 HB2 0.04 -0.04 0.22 -0.04 3.15 3.33 3bsdA1 PHE 71 HB3 0.02 0.01 0.01 -0.04 3.06 3.06 3bsdA1 PHE 71 HD2 0.05 0.08 -0.07 -0.04 7.28 7.30 3bsdA1 PHE 71 HE2 0.06 0.00 -0.11 -0.04 7.38 7.30 3bsdA1 PHE 71 HZ 0.05 0.01 -0.10 -0.04 7.32 7.24 3bsdA1 GLU 72 H 0.05 0.73 0.43 -0.55 8.60 9.27 3bsdA1 GLU 72 HA 0.06 0.27 1.10 -0.75 4.29 4.96 3bsdA1 GLU 72 HB2 -0.01 -0.03 0.18 -0.04 2.09 2.20 3bsdA1 GLU 72 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 3bsdA1 GLU 72 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 3bsdA1 GLU 72 HG3 0.01 -0.02 -0.20 -0.04 2.34 2.08 3bsdA1 SER 73 H 0.03 0.71 0.43 -0.55 8.46 9.08 3bsdA1 SER 73 HA -0.04 0.15 0.84 -0.75 4.49 4.68 3bsdA1 SER 73 HB2 -0.00 0.10 0.13 -0.04 3.95 4.14 3bsdA1 SER 73 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.84 3bsdA1 ILE 74 H -0.02 0.65 0.36 -0.55 8.25 8.69 3bsdA1 ILE 74 HA 0.02 0.32 0.66 -0.75 4.18 4.42 3bsdA1 ILE 74 HB 0.01 -0.07 0.08 -0.04 1.89 1.87 3bsdA1 ILE 74 HG12 0.01 0.11 -0.09 -0.04 1.49 1.48 3bsdA1 ILE 74 HG13 -0.00 -0.06 -0.31 -0.04 1.21 0.79 3bsdA1 ILE 74 HG23 0.02 0.03 -0.40 -0.04 0.93 0.53 3bsdA1 ILE 74 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.79 3bsdA1 VAL 75 H 0.03 0.57 0.03 -0.55 8.24 8.32 3bsdA1 VAL 75 HA 0.05 0.33 1.15 -0.75 4.13 4.90 3bsdA1 VAL 75 HB 0.03 -0.06 0.09 -0.04 2.12 2.14 3bsdA1 VAL 75 HG13 0.04 0.01 -0.16 -0.04 0.97 0.83 3bsdA1 VAL 75 HG23 0.06 -0.00 -0.19 -0.04 0.95 0.77 3bsdA1 ASP 76 H 0.04 0.93 0.04 -0.55 8.40 8.85 3bsdA1 ASP 76 HA 0.02 0.18 0.12 -0.75 4.63 4.20 3bsdA1 ASP 76 HB2 0.02 -0.03 -0.20 -0.04 2.71 2.45 3bsdA1 ASP 76 HB3 0.02 -0.01 0.43 -0.04 2.70 3.11 3bsdA1 SER 77 H 0.02 0.09 0.21 -0.55 8.46 8.22 3bsdA1 SER 77 HA 0.02 0.31 0.88 -0.75 4.49 4.95 3bsdA1 SER 77 HB2 0.02 -0.02 0.12 -0.04 3.95 4.02 3bsdA1 SER 77 HB3 0.02 0.04 -0.09 -0.04 3.93 3.86 3bsdA1 THR 78 H 0.02 0.48 0.13 -0.55 8.28 8.36 3bsdA1 THR 78 HA 0.03 -0.02 0.37 -0.75 4.39 4.01 3bsdA1 THR 78 HB 0.03 0.03 0.16 -0.04 4.32 4.50 3bsdA1 THR 78 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 3bsdA1 LYS 79 H 0.03 0.07 0.30 -0.55 8.42 8.27 3bsdA1 LYS 79 HA 0.02 0.25 0.78 -0.75 4.32 4.63 3bsdA1 LYS 79 HB2 0.02 -0.00 0.25 -0.04 1.87 2.09 3bsdA1 LYS 79 HB3 0.03 -0.07 0.17 -0.04 1.79 1.88 3bsdA1 LYS 79 HG2 0.02 0.00 0.01 -0.04 1.46 1.44 3bsdA1 LYS 79 HG3 0.02 0.11 0.11 -0.04 1.46 1.66 3bsdA1 LYS 79 HD2 0.01 -0.04 0.02 -0.04 1.69 1.65 3bsdA1 LYS 79 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 3bsdA1 LYS 79 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 3bsdA1 LYS 79 HE3 0.02 -0.01 0.10 -0.04 2.99 3.06 3bsdA1 ASN 80 H 0.03 0.80 0.48 -0.55 8.53 9.29 3bsdA1 ASN 80 HA 0.05 0.28 1.13 -0.75 4.76 5.46 3bsdA1 ASN 80 HB2 0.04 -0.08 0.02 -0.04 2.88 2.83 3bsdA1 ASN 80 HB3 0.05 0.04 0.11 -0.04 2.79 2.94 3bsdA1 ASN 80 HD21 0.03 -0.02 -0.11 -0.04 7.03 6.89 3bsdA1 ASN 80 HD22 0.04 -0.04 -0.13 -0.04 7.74 7.57 3bsdA1 LYS 81 H 0.05 0.68 0.45 -0.55 8.42 9.04 3bsdA1 LYS 81 HA 0.07 0.34 0.97 -0.75 4.32 4.95 3bsdA1 LYS 81 HB2 0.03 0.02 -0.06 -0.04 1.87 1.82 3bsdA1 LYS 81 HB3 0.03 -0.06 0.05 -0.04 1.79 1.76 3bsdA1 LYS 81 HG2 0.04 -0.05 -0.21 -0.04 1.46 1.19 3bsdA1 LYS 81 HG3 0.05 0.09 0.07 -0.04 1.46 1.63 3bsdA1 LYS 81 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 3bsdA1 LYS 81 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 3bsdA1 LYS 81 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 3bsdA1 LYS 81 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 3bsdA1 LEU 82 H 0.14 0.76 0.41 -0.55 8.37 9.14 3bsdA1 LEU 82 HA 0.11 0.24 0.92 -0.75 4.35 4.86 3bsdA1 LEU 82 HB2 0.07 -0.01 0.03 -0.04 1.64 1.69 3bsdA1 LEU 82 HB3 0.15 -0.07 0.13 -0.04 1.64 1.81 3bsdA1 LEU 82 HG 0.20 0.22 0.17 -0.04 1.64 2.19 3bsdA1 LEU 82 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.84 3bsdA1 LEU 82 HD23 0.20 -0.03 -0.32 -0.04 0.89 0.70 3bsdA1 THR 83 H 0.11 0.53 0.46 -0.55 8.28 8.84 3bsdA1 THR 83 HA 0.15 0.43 1.24 -0.75 4.39 5.45 3bsdA1 THR 83 HB 0.04 0.05 0.23 -0.04 4.32 4.60 3bsdA1 THR 83 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.13 3bsdA1 ILE 84 H 0.12 0.54 0.39 -0.55 8.25 8.75 3bsdA1 ILE 84 HA 0.09 0.19 0.84 -0.75 4.18 4.54 3bsdA1 ILE 84 HB 0.35 0.05 -0.05 -0.04 1.89 2.20 3bsdA1 ILE 84 HG12 0.29 -0.03 -0.25 -0.04 1.49 1.46 3bsdA1 ILE 84 HG13 0.40 0.10 -0.03 -0.04 1.21 1.63 3bsdA1 ILE 84 HG23 0.25 -0.01 -0.02 -0.04 0.93 1.12 3bsdA1 ILE 84 HD13 0.26 -0.02 -0.14 -0.04 0.88 0.93 3bsdA1 GLU 85 H 0.04 0.60 0.44 -0.55 8.60 9.13 3bsdA1 GLU 85 HA 0.08 0.43 0.94 -0.75 4.29 4.99 3bsdA1 GLU 85 HB2 0.03 0.07 0.17 -0.04 2.09 2.32 3bsdA1 GLU 85 HB3 0.02 -0.09 0.09 -0.04 1.99 1.97 3bsdA1 GLU 85 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.29 3bsdA1 GLU 85 HG3 -0.00 0.01 -0.21 -0.04 2.34 2.09 3bsdA1 ALA 86 H 0.08 0.58 0.40 -0.55 8.40 8.91 3bsdA1 ALA 86 HA -0.03 0.11 1.11 -0.75 4.34 4.78 3bsdA1 ALA 86 HB3 0.21 0.01 -0.11 -0.04 1.41 1.48 3bsdA1 ASP 87 H -0.05 0.69 0.50 -0.55 8.40 8.99 3bsdA1 ASP 87 HA 0.11 0.37 1.19 -0.75 4.63 5.55 3bsdA1 ASP 87 HB2 -0.13 -0.03 0.28 -0.04 2.71 2.78 3bsdA1 ASP 87 HB3 -0.22 -0.02 0.10 -0.04 2.70 2.53 3bsdA1 ILE 88 H 0.31 0.58 0.45 -0.55 8.25 9.04 3bsdA1 ILE 88 HA 0.16 0.31 1.15 -0.75 4.18 5.04 3bsdA1 ILE 88 HB -0.01 -0.04 0.06 -0.04 1.89 1.86 3bsdA1 ILE 88 HG12 0.07 0.02 -0.11 -0.04 1.49 1.42 3bsdA1 ILE 88 HG13 0.10 -0.13 -0.71 -0.04 1.21 0.43 3bsdA1 ILE 88 HG23 -0.39 0.03 -0.10 -0.04 0.93 0.43 3bsdA1 ILE 88 HD13 0.02 -0.00 -0.13 -0.04 0.88 0.73 3bsdA1 ALA 89 H -0.15 0.57 0.36 -0.55 8.40 8.64 3bsdA1 ALA 89 HA 0.04 0.18 0.70 -0.75 4.34 4.52 3bsdA1 ALA 89 HB3 -1.02 0.01 -0.16 -0.04 1.41 0.20 3bsdA1 ASN 90 H 0.13 0.18 0.18 -0.55 8.53 8.48 3bsdA1 ASN 90 HA 0.01 0.03 0.84 -0.75 4.76 4.90 3bsdA1 ASN 90 HB2 0.02 -0.06 0.18 -0.04 2.88 2.98 3bsdA1 ASN 90 HB3 0.03 0.13 -0.04 -0.04 2.79 2.87 3bsdA1 ASN 90 HD21 0.04 0.13 0.11 -0.04 7.03 7.27 3bsdA1 ASN 90 HD22 -0.03 -0.08 0.09 -0.04 7.74 7.67 3bsdA1 GLU 91 H 0.02 0.34 0.40 -0.55 8.60 8.81 3bsdA1 GLU 91 HA -0.03 0.13 0.76 -0.75 4.29 4.40 3bsdA1 GLU 91 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 3bsdA1 GLU 91 HB3 0.02 -0.08 0.09 -0.04 1.99 1.98 3bsdA1 GLU 91 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.19 3bsdA1 GLU 91 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 3bsdA1 THR 92 H 0.05 0.37 0.27 -0.55 8.28 8.42 3bsdA1 THR 92 HA 0.03 0.27 0.78 -0.75 4.39 4.71 3bsdA1 THR 92 HB 0.02 -0.10 0.27 -0.04 4.32 4.48 3bsdA1 THR 92 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 3bsdA1 LYS 93 H 0.05 0.11 0.20 -0.55 8.42 8.22 3bsdA1 LYS 93 HA 0.12 0.15 0.43 -0.75 4.32 4.27 3bsdA1 LYS 93 HB2 0.05 -0.03 0.18 -0.04 1.87 2.02 3bsdA1 LYS 93 HB3 0.06 0.02 0.05 -0.04 1.79 1.88 3bsdA1 LYS 93 HG2 0.08 0.00 0.03 -0.04 1.46 1.54 3bsdA1 LYS 93 HG3 0.13 0.04 0.09 -0.04 1.46 1.67 3bsdA1 LYS 93 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 3bsdA1 LYS 93 HD3 0.05 -0.02 0.03 -0.04 1.68 1.69 3bsdA1 LYS 93 HE2 0.06 0.00 0.02 -0.04 2.99 3.03 3bsdA1 LYS 93 HE3 0.06 0.02 0.02 -0.04 2.99 3.04 3bsdA1 GLU 94 H 0.06 -0.12 0.03 -0.55 8.60 8.03 3bsdA1 GLU 94 HA 0.10 0.33 1.08 -0.75 4.29 5.04 3bsdA1 GLU 94 HB2 -0.30 -0.08 0.06 -0.04 2.09 1.74 3bsdA1 GLU 94 HB3 -0.19 0.16 0.11 -0.04 1.99 2.02 3bsdA1 GLU 94 HG2 -0.06 -0.11 0.04 -0.04 2.34 2.18 3bsdA1 GLU 94 HG3 -0.13 0.01 -0.08 -0.04 2.34 2.10 3bsdA1 ARG 95 H 0.07 -0.11 0.02 -0.55 8.46 7.88 3bsdA1 ARG 95 HA 0.04 0.35 1.08 -0.75 4.34 5.06 3bsdA1 ARG 95 HB2 -0.02 0.02 0.07 -0.04 1.90 1.92 3bsdA1 ARG 95 HB3 0.02 -0.12 0.16 -0.04 1.80 1.82 3bsdA1 ARG 95 HG2 0.02 -0.06 -0.18 -0.04 1.67 1.40 3bsdA1 ARG 95 HG3 0.01 0.09 -0.01 -0.04 1.67 1.72 3bsdA1 ARG 95 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 3bsdA1 ARG 95 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 3bsdA1 ARG 96 H 0.15 0.64 0.45 -0.55 8.46 9.15 3bsdA1 ARG 96 HA 0.04 0.02 1.02 -0.75 4.34 4.67 3bsdA1 ARG 96 HB2 0.24 0.03 -0.15 -0.04 1.90 1.99 3bsdA1 ARG 96 HB3 0.31 0.00 0.08 -0.04 1.80 2.15 3bsdA1 ARG 96 HG2 -0.19 0.05 -0.14 -0.04 1.67 1.35 3bsdA1 ARG 96 HG3 -0.21 -0.02 -0.25 -0.04 1.67 1.15 3bsdA1 ARG 96 HD2 -0.51 -0.03 -0.12 -0.04 3.22 2.52 3bsdA1 ARG 96 HD3 -0.94 -0.01 -0.13 -0.04 3.22 2.09 3bsdA1 ILE 97 H -0.04 0.62 0.40 -0.55 8.25 8.68 3bsdA1 ILE 97 HA 0.04 0.27 1.30 -0.75 4.18 5.03 3bsdA1 ILE 97 HB 0.07 0.01 0.15 -0.04 1.89 2.08 3bsdA1 ILE 97 HG12 0.13 0.01 -0.25 -0.04 1.49 1.34 3bsdA1 ILE 97 HG13 0.13 -0.02 -0.06 -0.04 1.21 1.22 3bsdA1 ILE 97 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.78 3bsdA1 ILE 97 HD13 -0.09 0.07 0.01 -0.04 0.88 0.83 3bsdA1 SER 98 H 0.10 0.48 0.44 -0.55 8.46 8.93 3bsdA1 SER 98 HA 0.13 0.35 1.06 -0.75 4.49 5.28 3bsdA1 SER 98 HB2 0.30 -0.01 -0.05 -0.04 3.95 4.15 3bsdA1 SER 98 HB3 0.14 0.02 -0.12 -0.04 3.93 3.93 3bsdA1 VAL 99 H -0.02 0.61 0.46 -0.55 8.24 8.73 3bsdA1 VAL 99 HA -0.35 0.24 0.69 -0.75 4.13 3.96 3bsdA1 VAL 99 HB -0.14 0.06 0.34 -0.04 2.12 2.34 3bsdA1 VAL 99 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.91 3bsdA1 VAL 99 HG23 -0.15 -0.01 0.03 -0.04 0.95 0.78 3bsdA1 GLY 100 H -0.70 0.61 0.44 -0.55 8.43 8.24 3bsdA1 GLY 100 HA2 -0.24 0.09 0.92 -0.51 4.01 4.27 3bsdA1 GLY 100 HA3 -0.59 0.02 0.37 -0.51 4.01 3.30 3bsdA1 GLU 101 H 0.05 0.69 0.48 -0.55 8.60 9.27 3bsdA1 GLU 101 HA -0.06 0.14 0.88 -0.75 4.29 4.50 3bsdA1 GLU 101 HB2 -0.14 0.03 0.24 -0.04 2.09 2.17 3bsdA1 GLU 101 HB3 -0.08 0.01 0.05 -0.04 1.99 1.93 3bsdA1 GLU 101 HG2 -0.08 -0.06 -0.03 -0.04 2.34 2.12 3bsdA1 GLU 101 HG3 -0.07 -0.01 0.05 -0.04 2.34 2.26 3bsdA1 GLY 102 H -0.71 0.56 0.48 -0.55 8.43 8.22 3bsdA1 GLY 102 HA2 -0.25 -0.03 0.40 -0.51 4.01 3.62 3bsdA1 GLY 102 HA3 -0.57 0.23 0.60 -0.51 4.01 3.76 3bsdA1 MET 103 H -0.08 0.52 0.42 -0.55 8.47 8.79 3bsdA1 MET 103 HA -0.06 0.10 0.85 -0.75 4.52 4.66 3bsdA1 MET 103 HB2 -0.07 0.16 0.17 -0.04 2.15 2.37 3bsdA1 MET 103 HB3 -0.09 -0.01 0.03 -0.04 2.03 1.91 3bsdA1 MET 103 HG2 -0.04 -0.00 -0.07 -0.04 2.63 2.48 3bsdA1 MET 103 HG3 -0.03 -0.11 0.04 -0.04 2.56 2.42 3bsdA1 MET 103 HE3 -0.04 0.04 -0.18 -0.04 2.10 1.88 3bsdA1 VAL 104 H -0.15 0.58 0.42 -0.55 8.24 8.54 3bsdA1 VAL 104 HA 0.04 0.27 0.94 -0.75 4.13 4.63 3bsdA1 VAL 104 HB 0.00 -0.00 0.06 -0.04 2.12 2.14 3bsdA1 VAL 104 HG13 -0.32 -0.02 -0.03 -0.04 0.97 0.56 3bsdA1 VAL 104 HG23 0.04 0.01 0.10 -0.04 0.95 1.07 3bsdA1 SER 105 H 0.03 0.74 0.45 -0.55 8.46 9.13 3bsdA1 SER 105 HA -0.01 0.14 0.66 -0.75 4.49 4.53 3bsdA1 SER 105 HB2 -0.02 0.11 0.18 -0.04 3.95 4.17 3bsdA1 SER 105 HB3 -0.02 -0.06 -0.12 -0.04 3.93 3.68 3bsdA1 VAL 106 H 0.16 0.66 0.19 -0.55 8.24 8.70 3bsdA1 VAL 106 HA 0.08 0.31 0.90 -0.75 4.13 4.67 3bsdA1 VAL 106 HB 0.17 -0.10 0.15 -0.04 2.12 2.30 3bsdA1 VAL 106 HG13 0.06 -0.00 -0.08 -0.04 0.97 0.91 3bsdA1 VAL 106 HG23 0.12 -0.00 -0.15 -0.04 0.95 0.87 3bsdA1 GLY 107 H 0.06 0.58 0.27 -0.55 8.43 8.79 3bsdA1 GLY 107 HA2 0.05 0.03 0.43 -0.51 4.01 4.00 3bsdA1 GLY 107 HA3 0.06 -0.04 0.59 -0.51 4.01 4.11 3bsdA1 ASP 108 H 0.08 0.10 0.26 -0.55 8.40 8.29 3bsdA1 ASP 108 HA 0.05 0.11 0.44 -0.75 4.63 4.48 3bsdA1 ASP 108 HB2 0.06 0.00 0.16 -0.04 2.71 2.89 3bsdA1 ASP 108 HB3 0.05 -0.01 0.14 -0.04 2.70 2.84 3bsdA1 PHE 109 H 0.21 0.46 -0.21 -0.55 8.34 8.24 3bsdA1 PHE 109 HA 0.04 0.09 0.83 -0.75 4.62 4.83 3bsdA1 PHE 109 HB2 0.04 -0.06 0.07 -0.04 3.15 3.16 3bsdA1 PHE 109 HB3 0.04 0.11 0.16 -0.04 3.06 3.33 3bsdA1 PHE 109 HD2 0.06 -0.03 -0.07 -0.04 7.28 7.21 3bsdA1 PHE 109 HE2 0.18 -0.11 -0.07 -0.04 7.38 7.33 3bsdA1 PHE 109 HZ 0.14 -0.02 -0.11 -0.04 7.32 7.29 3bsdA1 SER 110 H -0.55 0.22 0.28 -0.55 8.46 7.87 3bsdA1 SER 110 HA -0.37 0.17 0.49 -0.75 4.49 4.02 3bsdA1 SER 110 HB2 -0.15 0.21 0.27 -0.04 3.95 4.24 3bsdA1 SER 110 HB3 -0.12 0.02 0.06 -0.04 3.93 3.84 3bsdA1 HIS 111 H -0.35 0.38 0.30 -0.55 8.41 8.20 3bsdA1 HIS 111 HA -0.16 0.06 0.12 -0.75 4.63 3.90 3bsdA1 HIS 111 HB2 0.02 0.04 0.33 -0.04 3.26 3.61 3bsdA1 HIS 111 HB3 -0.12 -0.05 0.25 -0.04 3.20 3.24 3bsdA1 HIS 111 HD2 0.46 -0.06 -0.08 -0.04 6.97 7.25 3bsdA1 HIS 111 HE1 0.07 0.01 -0.10 -0.04 7.75 7.68 3bsdA1 THR 112 H 0.15 0.10 0.24 -0.55 8.28 8.23 3bsdA1 THR 112 HA -0.00 0.21 1.17 -0.75 4.39 5.01 3bsdA1 THR 112 HB -0.05 0.06 0.34 -0.04 4.32 4.63 3bsdA1 THR 112 HG23 -0.05 -0.01 0.04 -0.04 1.22 1.17 3bsdA1 PHE 113 H -0.20 0.49 0.39 -0.55 8.34 8.48 3bsdA1 PHE 113 HA 0.12 0.17 0.63 -0.75 4.62 4.79 3bsdA1 PHE 113 HB2 0.18 0.09 0.13 -0.04 3.15 3.52 3bsdA1 PHE 113 HB3 0.23 0.10 0.12 -0.04 3.06 3.46 3bsdA1 PHE 113 HD2 0.15 0.01 -0.44 -0.04 7.28 6.96 3bsdA1 PHE 113 HE2 0.08 0.02 -0.28 -0.04 7.38 7.16 3bsdA1 PHE 113 HZ 0.08 0.10 -0.07 -0.04 7.32 7.39 3bsdA1 SER 114 H 0.24 0.53 0.44 -0.55 8.46 9.12 3bsdA1 SER 114 HA 0.15 0.19 0.85 -0.75 4.49 4.93 3bsdA1 SER 114 HB2 0.00 0.13 0.35 -0.04 3.95 4.39 3bsdA1 SER 114 HB3 0.03 -0.07 0.17 -0.04 3.93 4.02 3bsdA1 PHE 115 H -0.04 0.63 0.39 -0.55 8.34 8.77 3bsdA1 PHE 115 HA 0.13 0.25 0.92 -0.75 4.62 5.17 3bsdA1 PHE 115 HB2 0.15 0.10 0.04 -0.04 3.15 3.40 3bsdA1 PHE 115 HB3 0.24 -0.02 -0.24 -0.04 3.06 3.00 3bsdA1 PHE 115 HD2 0.23 0.00 -0.45 -0.04 7.28 7.02 3bsdA1 PHE 115 HE2 0.15 0.03 -0.24 -0.04 7.38 7.27 3bsdA1 PHE 115 HZ 0.12 0.03 -0.23 -0.04 7.32 7.19 3bsdA1 GLU 116 H 0.23 0.74 0.48 -0.55 8.60 9.51 3bsdA1 GLU 116 HA -0.00 0.27 0.75 -0.75 4.29 4.55 3bsdA1 GLU 116 HB2 0.08 -0.07 0.25 -0.04 2.09 2.31 3bsdA1 GLU 116 HB3 0.05 0.03 0.23 -0.04 1.99 2.27 3bsdA1 GLU 116 HG2 -0.04 0.05 0.21 -0.04 2.34 2.52 3bsdA1 GLU 116 HG3 0.02 -0.07 -0.28 -0.04 2.34 1.96 3bsdA1 GLY 117 H 0.17 0.71 0.39 -0.55 8.43 9.15 3bsdA1 GLY 117 HA2 0.10 0.29 1.08 -0.51 4.01 4.97 3bsdA1 GLY 117 HA3 0.20 -0.02 0.31 -0.51 4.01 4.00 3bsdA1 SER 118 H 0.01 0.58 0.45 -0.55 8.46 8.95 3bsdA1 SER 118 HA 0.02 0.29 1.14 -0.75 4.49 5.18 3bsdA1 SER 118 HB2 -0.00 0.01 0.17 -0.04 3.95 4.08 3bsdA1 SER 118 HB3 0.01 -0.04 0.11 -0.04 3.93 3.98 3bsdA1 VAL 119 H 0.00 0.60 0.39 -0.55 8.24 8.67 3bsdA1 VAL 119 HA -0.26 0.28 0.76 -0.75 4.13 4.16 3bsdA1 VAL 119 HB 0.18 0.01 0.04 -0.04 2.12 2.31 3bsdA1 VAL 119 HG13 -0.36 -0.01 -0.23 -0.04 0.97 0.32 3bsdA1 VAL 119 HG23 -0.48 -0.02 -0.28 -0.04 0.95 0.13 3bsdA1 VAL 120 H -0.16 0.46 0.28 -0.55 8.24 8.27 3bsdA1 VAL 120 HA -0.21 0.41 1.07 -0.75 4.13 4.65 3bsdA1 VAL 120 HB -0.06 -0.05 0.24 -0.04 2.12 2.21 3bsdA1 VAL 120 HG13 -0.17 -0.02 -0.19 -0.04 0.97 0.55 3bsdA1 VAL 120 HG23 -0.09 -0.01 -0.06 -0.04 0.95 0.75 3bsdA1 ASN 121 H -0.87 0.70 0.30 -0.55 8.53 8.11 3bsdA1 ASN 121 HA -0.70 0.09 1.01 -0.75 4.76 4.41 3bsdA1 ASN 121 HB2 -2.95 0.01 0.05 -0.04 2.88 -0.06 3bsdA1 ASN 121 HB3 -2.02 0.00 0.21 -0.04 2.79 0.94 3bsdA1 ASN 121 HD21 -0.73 0.28 -0.10 -0.04 7.03 6.44 3bsdA1 ASN 121 HD22 -1.03 -0.10 -0.17 -0.04 7.74 6.40 3bsdA1 LEU 122 H -0.38 0.73 0.36 -0.55 8.37 8.54 3bsdA1 LEU 122 HA -0.36 0.12 1.00 -0.75 4.35 4.35 3bsdA1 LEU 122 HB2 -0.08 0.01 0.17 -0.04 1.64 1.69 3bsdA1 LEU 122 HB3 -0.14 0.05 -0.01 -0.04 1.64 1.50 3bsdA1 LEU 122 HG -0.07 0.03 -0.21 -0.04 1.64 1.35 3bsdA1 LEU 122 HD13 -0.14 -0.01 -0.05 -0.04 0.93 0.68 3bsdA1 LEU 122 HD23 -0.18 0.03 -0.19 -0.04 0.89 0.51 3bsdA1 PHE 123 H -0.34 0.15 0.15 -0.55 8.34 7.75 3bsdA1 PHE 123 HA -0.21 0.20 0.87 -0.75 4.62 4.73 3bsdA1 PHE 123 HB2 -0.14 -0.05 0.09 -0.04 3.15 3.00 3bsdA1 PHE 123 HB3 -0.21 0.05 0.12 -0.04 3.06 2.98 3bsdA1 PHE 123 HD2 -0.10 0.01 -0.08 -0.04 7.28 7.07 3bsdA1 PHE 123 HE2 0.00 0.03 -0.05 -0.04 7.38 7.33 3bsdA1 PHE 123 HZ 0.07 0.00 -0.04 -0.04 7.32 7.31 3bsdA1 TYR 124 H 0.12 0.53 0.25 -0.55 8.29 8.63 3bsdA1 TYR 124 HA 0.08 0.06 0.36 -0.75 4.56 4.31 3bsdA1 TYR 124 HB2 0.16 0.01 0.05 -0.04 3.06 3.25 3bsdA1 TYR 124 HB3 0.12 -0.03 0.02 -0.04 2.98 3.05 3bsdA1 TYR 124 HD2 0.06 -0.02 -0.17 -0.04 7.15 6.99 3bsdA1 TYR 124 HE2 0.01 0.05 -0.05 -0.04 6.85 6.82 3bsdA1 TYR 125 H 0.07 0.23 -0.13 -0.55 8.29 7.92 3bsdA1 TYR 125 HA 0.09 0.16 0.72 -0.75 4.56 4.77 3bsdA1 TYR 125 HB2 0.05 -0.06 0.09 -0.04 3.06 3.10 3bsdA1 TYR 125 HB3 0.09 0.04 -0.22 -0.04 2.98 2.85 3bsdA1 TYR 125 HD2 0.05 -0.26 -0.05 -0.04 7.15 6.86 3bsdA1 TYR 125 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83 3bsdA1 ARG 126 H 0.17 0.13 0.06 -0.55 8.46 8.26 3bsdA1 ARG 126 HA -0.19 0.22 0.64 -0.75 4.34 4.26 3bsdA1 ARG 126 HB2 0.04 -0.02 0.10 -0.04 1.90 1.98 3bsdA1 ARG 126 HB3 0.00 0.02 0.16 -0.04 1.80 1.94 3bsdA1 ARG 126 HG2 0.01 0.09 -0.02 -0.04 1.67 1.70 3bsdA1 ARG 126 HG3 0.03 -0.05 -0.65 -0.04 1.67 0.96 3bsdA1 ARG 126 HD2 0.06 -0.00 -0.00 -0.04 3.22 3.23 3bsdA1 ARG 126 HD3 0.09 0.02 -0.03 -0.04 3.22 3.25 3bsdA1 SER 127 H 0.56 0.13 -0.00 -0.55 8.46 8.60 3bsdA1 SER 127 HA 0.11 0.08 0.50 -0.75 4.49 4.42 3bsdA1 SER 127 HB2 0.15 0.08 0.13 -0.04 3.95 4.27 3bsdA1 SER 127 HB3 0.15 -0.05 0.09 -0.04 3.93 4.09 3bsdA1 ASP 128 H 0.05 0.19 0.25 -0.55 8.40 8.34 3bsdA1 ASP 128 HA 0.03 0.15 0.66 -0.75 4.63 4.71 3bsdA1 ASP 128 HB2 0.03 0.06 0.17 -0.04 2.71 2.93 3bsdA1 ASP 128 HB3 0.02 0.01 0.05 -0.04 2.70 2.75 3bsdA1 ALA 129 H 0.04 0.02 -0.13 -0.55 8.40 7.79 3bsdA1 ALA 129 HA 0.02 0.16 0.50 -0.75 4.34 4.26 3bsdA1 ALA 129 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 3bsdA1 VAL 130 H 0.07 -0.00 -0.35 -0.55 8.24 7.40 3bsdA1 VAL 130 HA 0.04 0.15 0.67 -0.75 4.13 4.22 3bsdA1 VAL 130 HB 0.17 0.13 0.08 -0.04 2.12 2.46 3bsdA1 VAL 130 HG13 0.11 0.03 -0.12 -0.04 0.97 0.94 3bsdA1 VAL 130 HG23 0.08 -0.03 -0.01 -0.04 0.95 0.94 3bsdA1 ARG 131 H 0.05 0.30 -0.04 -0.55 8.46 8.21 3bsdA1 ARG 131 HA 0.01 0.09 0.23 -0.75 4.34 3.91 3bsdA1 ARG 131 HB2 0.02 -0.05 0.19 -0.04 1.90 2.01 3bsdA1 ARG 131 HB3 0.00 0.03 -0.02 -0.04 1.80 1.78 3bsdA1 ARG 131 HG2 -0.01 0.02 0.03 -0.04 1.67 1.66 3bsdA1 ARG 131 HG3 0.01 0.08 -0.02 -0.04 1.67 1.70 3bsdA1 ARG 131 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.14 3bsdA1 ARG 131 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.20 3bsdA1 ARG 132 H 0.01 0.31 -0.33 -0.55 8.46 7.90 3bsdA1 ARG 132 HA 0.00 0.13 0.34 -0.75 4.34 4.06 3bsdA1 ARG 132 HB2 0.00 -0.03 0.06 -0.04 1.90 1.90 3bsdA1 ARG 132 HB3 0.01 -0.06 0.04 -0.04 1.80 1.75 3bsdA1 ARG 132 HG2 0.01 0.42 0.14 -0.04 1.67 2.21 3bsdA1 ARG 132 HG3 0.01 0.03 -0.09 -0.04 1.67 1.57 3bsdA1 ARG 132 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 3bsdA1 ARG 132 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.11 3bsdA1 ASN 133 H 0.01 0.33 -0.37 -0.55 8.53 7.95 3bsdA1 ASN 133 HA -0.00 0.14 0.74 -0.75 4.76 4.88 3bsdA1 ASN 133 HB2 0.01 0.16 0.12 -0.04 2.88 3.13 3bsdA1 ASN 133 HB3 0.00 -0.08 0.10 -0.04 2.79 2.77 3bsdA1 ASN 133 HD21 0.01 -0.16 0.02 -0.04 7.03 6.85 3bsdA1 ASN 133 HD22 0.01 1.05 0.23 -0.04 7.74 8.98 3bsdA1 VAL 134 H 0.00 0.42 -0.19 -0.55 8.24 7.92 3bsdA1 VAL 134 HA -0.00 0.17 0.92 -0.75 4.13 4.46 3bsdA1 VAL 134 HB 0.01 0.06 0.05 -0.04 2.12 2.20 3bsdA1 VAL 134 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.68 3bsdA1 VAL 134 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 3bsdA1 PRO 135 HA -0.01 0.12 0.27 -0.51 4.44 4.31 3bsdA1 PRO 135 HB2 -0.02 0.06 -0.03 -0.04 2.28 2.25 3bsdA1 PRO 135 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 3bsdA1 PRO 135 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.00 3bsdA1 PRO 135 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 3bsdA1 PRO 135 HD2 -0.01 0.05 0.16 -0.04 3.68 3.83 3bsdA1 PRO 135 HD3 -0.01 0.22 -0.01 -0.04 3.65 3.80 3bsdA1 ASN 136 H -0.02 0.04 -0.26 -0.55 8.53 7.74 3bsdA1 ASN 136 HA -0.02 0.26 0.84 -0.75 4.76 5.09 3bsdA1 ASN 136 HB2 -0.02 0.01 -0.11 -0.04 2.88 2.71 3bsdA1 ASN 136 HB3 -0.02 -0.08 0.11 -0.04 2.79 2.75 3bsdA1 ASN 136 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 3bsdA1 ASN 136 HD22 -0.01 -0.07 -0.04 -0.04 7.74 7.59 3bsdA1 PRO 137 HA -0.03 -0.03 0.27 -0.51 4.44 4.13 3bsdA1 PRO 137 HB2 -0.02 0.05 -0.11 -0.04 2.28 2.15 3bsdA1 PRO 137 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.93 3bsdA1 PRO 137 HG2 -0.04 0.00 -0.01 -0.04 2.03 1.93 3bsdA1 PRO 137 HG3 -0.02 0.08 -0.02 -0.04 2.03 2.03 3bsdA1 PRO 137 HD2 -0.02 0.08 0.07 -0.04 3.68 3.77 3bsdA1 PRO 137 HD3 -0.02 0.38 -0.33 -0.04 3.65 3.64 3bsdA1 ILE 138 H -0.09 -0.01 0.10 -0.55 8.25 7.70 3bsdA1 ILE 138 HA -0.05 0.26 0.91 -0.75 4.18 4.54 3bsdA1 ILE 138 HB -0.43 -0.15 0.14 -0.04 1.89 1.42 3bsdA1 ILE 138 HG12 -0.11 0.08 -0.14 -0.04 1.49 1.28 3bsdA1 ILE 138 HG13 -0.13 -0.05 -0.03 -0.04 1.21 0.96 3bsdA1 ILE 138 HG23 -0.15 0.01 -0.12 -0.04 0.93 0.62 3bsdA1 ILE 138 HD13 -0.04 0.05 -0.13 -0.04 0.88 0.72 3bsdA1 TYR 139 H -0.30 0.02 0.12 -0.55 8.29 7.58 3bsdA1 TYR 139 HA 0.04 0.27 0.51 -0.75 4.56 4.62 3bsdA1 TYR 139 HB2 0.04 -0.04 0.15 -0.04 3.06 3.17 3bsdA1 TYR 139 HB3 0.05 0.03 0.05 -0.04 2.98 3.07 3bsdA1 TYR 139 HD2 0.03 0.06 -0.13 -0.04 7.15 7.07 3bsdA1 TYR 139 HE2 0.03 0.01 -0.06 -0.04 6.85 6.79 3bsdA1 MET 140 H 0.16 0.30 0.23 -0.55 8.47 8.61 3bsdA1 MET 140 HA 0.03 0.07 0.69 -0.75 4.52 4.56 3bsdA1 MET 140 HB2 -0.02 0.10 0.08 -0.04 2.15 2.27 3bsdA1 MET 140 HB3 -0.09 -0.02 0.01 -0.04 2.03 1.89 3bsdA1 MET 140 HG2 -0.23 0.07 -0.13 -0.04 2.63 2.29 3bsdA1 MET 140 HG3 -0.84 0.01 0.01 -0.04 2.56 1.71 3bsdA1 MET 140 HE3 -0.21 -0.00 -0.02 -0.04 2.10 1.83 3bsdA1 GLN 141 H 0.18 0.13 0.05 -0.55 8.47 8.28 3bsdA1 GLN 141 HA 0.16 0.09 0.38 -0.75 4.36 4.23 3bsdA1 GLN 141 HB2 0.35 -0.10 0.11 -0.04 2.15 2.47 3bsdA1 GLN 141 HB3 0.26 0.07 0.14 -0.04 2.02 2.44 3bsdA1 GLN 141 HG2 0.08 0.03 0.06 -0.04 2.40 2.52 3bsdA1 GLN 141 HG3 0.11 0.10 -0.21 -0.04 2.39 2.36 3bsdA1 GLN 141 HE21 0.10 -0.02 0.01 -0.04 6.97 7.01 3bsdA1 GLN 141 HE22 0.06 0.01 0.02 -0.04 7.69 7.74 3bsdA1 GLY 142 H 0.11 0.52 0.44 -0.55 8.43 8.96 3bsdA1 GLY 142 HA2 -0.68 -0.04 0.58 -0.51 4.01 3.37 3bsdA1 GLY 142 HA3 -0.16 0.14 0.47 -0.51 4.01 3.96 3bsdA1 ARG 143 H -0.50 0.81 0.43 -0.55 8.46 8.64 3bsdA1 ARG 143 HA -0.40 0.29 1.01 -0.75 4.34 4.49 3bsdA1 ARG 143 HB2 -0.21 -0.01 -0.16 -0.04 1.90 1.48 3bsdA1 ARG 143 HB3 -0.33 0.00 0.02 -0.04 1.80 1.45 3bsdA1 ARG 143 HG2 -1.12 0.00 -0.21 -0.04 1.67 0.31 3bsdA1 ARG 143 HG3 -0.41 0.02 -0.25 -0.04 1.67 0.98 3bsdA1 ARG 143 HD2 0.04 0.01 -0.09 -0.04 3.22 3.14 3bsdA1 ARG 143 HD3 -0.18 -0.02 -0.12 -0.04 3.22 2.86 3bsdA1 GLN 144 H -0.60 0.39 0.32 -0.55 8.47 8.04 3bsdA1 GLN 144 HA -0.39 0.33 0.90 -0.75 4.36 4.45 3bsdA1 GLN 144 HB2 -0.42 0.02 -0.15 -0.04 2.15 1.57 3bsdA1 GLN 144 HB3 -0.44 0.08 0.12 -0.04 2.02 1.74 3bsdA1 GLN 144 HG2 0.20 -0.07 -0.22 -0.04 2.40 2.27 3bsdA1 GLN 144 HG3 -0.30 0.00 -0.24 -0.04 2.39 1.81 3bsdA1 GLN 144 HE21 0.27 0.21 -0.19 -0.04 6.97 7.22 3bsdA1 GLN 144 HE22 -0.64 -0.03 -0.15 -0.04 7.69 6.83 3bsdA1 PHE 145 H -0.08 0.50 0.32 -0.55 8.34 8.53 3bsdA1 PHE 145 HA -0.15 0.18 0.94 -0.75 4.62 4.84 3bsdA1 PHE 145 HB2 -0.18 -0.06 0.26 -0.04 3.15 3.13 3bsdA1 PHE 145 HB3 -0.12 0.04 0.02 -0.04 3.06 2.96 3bsdA1 PHE 145 HD2 -0.15 0.16 0.03 -0.04 7.28 7.28 3bsdA1 PHE 145 HE2 -0.12 0.04 -0.09 -0.04 7.38 7.17 3bsdA1 PHE 145 HZ -0.07 -0.00 -0.10 -0.04 7.32 7.11 3bsdA1 HIS 146 H -0.26 0.56 0.42 -0.55 8.41 8.58 3bsdA1 HIS 146 HA -0.20 0.26 0.95 -0.75 4.63 4.88 3bsdA1 HIS 146 HB2 -1.18 -0.04 0.18 -0.04 3.26 2.17 3bsdA1 HIS 146 HB3 -0.42 0.01 -0.03 -0.04 3.20 2.71 3bsdA1 HIS 146 HD2 -0.02 0.01 -0.10 -0.04 6.97 6.81 3bsdA1 HIS 146 HE1 0.04 -0.01 -0.16 -0.04 7.75 7.58 3bsdA1 ASP 147 H -0.10 0.65 0.35 -0.55 8.40 8.74 3bsdA1 ASP 147 HA -0.10 0.16 0.93 -0.75 4.63 4.86 3bsdA1 ASP 147 HB2 -0.03 0.02 -0.09 -0.04 2.71 2.57 3bsdA1 ASP 147 HB3 -0.03 -0.08 0.18 -0.04 2.70 2.73 3bsdA1 ILE 148 H -0.19 0.56 0.30 -0.55 8.25 8.37 3bsdA1 ILE 148 HA -0.01 0.24 1.03 -0.75 4.18 4.69 3bsdA1 ILE 148 HB -0.97 0.06 0.16 -0.04 1.89 1.10 3bsdA1 ILE 148 HG12 -0.09 0.03 -0.13 -0.04 1.49 1.26 3bsdA1 ILE 148 HG13 -0.22 -0.13 -0.38 -0.04 1.21 0.45 3bsdA1 ILE 148 HG23 0.15 -0.01 -0.24 -0.04 0.93 0.79 3bsdA1 ILE 148 HD13 -0.63 -0.00 -0.13 -0.04 0.88 0.07 3bsdA1 LEU 149 H 0.12 0.72 0.46 -0.55 8.37 9.12 3bsdA1 LEU 149 HA 0.17 0.31 1.12 -0.75 4.35 5.20 3bsdA1 LEU 149 HB2 0.10 -0.01 0.20 -0.04 1.64 1.89 3bsdA1 LEU 149 HB3 0.13 -0.09 0.21 -0.04 1.64 1.84 3bsdA1 LEU 149 HG 0.09 -0.03 0.01 -0.04 1.64 1.67 3bsdA1 LEU 149 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 3bsdA1 LEU 149 HD23 0.13 0.04 -0.10 -0.04 0.89 0.92 3bsdA1 MET 150 H 0.27 0.55 0.33 -0.55 8.47 9.07 3bsdA1 MET 150 HA 0.28 0.26 1.26 -0.75 4.52 5.56 3bsdA1 MET 150 HB2 0.26 0.07 0.10 -0.04 2.15 2.54 3bsdA1 MET 150 HB3 0.29 -0.04 -0.09 -0.04 2.03 2.14 3bsdA1 MET 150 HG2 0.29 -0.04 0.12 -0.04 2.63 2.96 3bsdA1 MET 150 HG3 0.17 0.01 -0.18 -0.04 2.56 2.53 3bsdA1 MET 150 HE3 -0.09 -0.01 -0.08 -0.04 2.10 1.87 3bsdA1 LYS 151 H 0.23 0.81 0.45 -0.55 8.42 9.36 3bsdA1 LYS 151 HA 0.10 0.36 1.03 -0.75 4.32 5.06 3bsdA1 LYS 151 HB2 0.10 -0.08 0.08 -0.04 1.87 1.93 3bsdA1 LYS 151 HB3 0.05 0.00 -0.06 -0.04 1.79 1.74 3bsdA1 LYS 151 HG2 0.08 -0.01 -0.18 -0.04 1.46 1.31 3bsdA1 LYS 151 HG3 0.12 -0.07 -0.37 -0.04 1.46 1.09 3bsdA1 LYS 151 HD2 0.06 -0.04 -0.07 -0.04 1.69 1.60 3bsdA1 LYS 151 HD3 0.04 0.13 -0.03 -0.04 1.68 1.78 3bsdA1 LYS 151 HE2 0.05 -0.02 -0.08 -0.04 2.99 2.90 3bsdA1 LYS 151 HE3 0.07 -0.03 -0.14 -0.04 2.99 2.86 3bsdA1 VAL 152 H 0.02 0.49 0.27 -0.55 8.24 8.47 3bsdA1 VAL 152 HA 0.15 0.18 0.84 -0.75 4.13 4.55 3bsdA1 VAL 152 HB 0.01 -0.07 0.14 -0.04 2.12 2.15 3bsdA1 VAL 152 HG13 -0.06 0.02 -0.03 -0.04 0.97 0.86 3bsdA1 VAL 152 HG23 0.22 0.04 0.00 -0.04 0.95 1.17 3bsdA1 PRO 153 HA -0.06 0.16 0.64 -0.51 4.44 4.67 3bsdA1 PRO 153 HB2 0.01 -0.07 0.08 -0.04 2.28 2.26 3bsdA1 PRO 153 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 3bsdA1 PRO 153 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 3bsdA1 PRO 153 HG3 0.01 0.07 0.01 -0.04 2.03 2.08 3bsdA1 PRO 153 HD2 0.11 0.15 0.08 -0.04 3.68 3.98 3bsdA1 PRO 153 HD3 0.07 0.15 -0.05 -0.04 3.65 3.77 3bsdA1 LEU 154 H -0.11 0.88 0.28 -0.55 8.37 8.87 3bsdA1 LEU 154 HA -0.06 0.00 0.71 -0.75 4.35 4.25 3bsdA1 LEU 154 HB2 -0.15 0.05 0.13 -0.04 1.64 1.63 3bsdA1 LEU 154 HB3 -0.10 -0.08 0.02 -0.04 1.64 1.44 3bsdA1 LEU 154 HG -0.35 -0.03 -0.12 -0.04 1.64 1.09 3bsdA1 LEU 154 HD13 -0.67 -0.01 -0.11 -0.04 0.93 0.10 3bsdA1 LEU 154 HD23 -0.27 0.02 -0.17 -0.04 0.89 0.43 3bsdA1 ASP 155 H -0.00 0.17 -0.03 -0.55 8.40 7.99 3bsdA1 ASP 155 HA -0.01 0.25 0.91 -0.75 4.63 5.03 3bsdA1 ASP 155 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 3bsdA1 ASP 155 HB3 -0.01 -0.00 -0.06 -0.04 2.70 2.58 3bsdA1 ASN 156 H 0.05 -0.01 0.19 -0.55 8.53 8.21 3bsdA1 ASN 156 HA 0.07 0.23 0.80 -0.75 4.76 5.09 3bsdA1 ASN 156 HB2 0.23 -0.24 0.17 -0.04 2.88 3.01 3bsdA1 ASN 156 HB3 0.23 -0.13 0.28 -0.04 2.79 3.13 3bsdA1 ASN 156 HD21 -0.26 0.15 0.24 -0.04 7.03 7.12 3bsdA1 ASN 156 HD22 0.38 -0.09 0.16 -0.04 7.74 8.15 3bsdA1 ASN 157 H 0.07 0.21 0.16 -0.55 8.53 8.43 3bsdA1 ASN 157 HA 0.05 0.22 0.78 -0.75 4.76 5.05 3bsdA1 ASN 157 HB2 0.03 0.01 0.15 -0.04 2.88 3.04 3bsdA1 ASN 157 HB3 0.03 0.12 0.09 -0.04 2.79 2.99 3bsdA1 ASN 157 HD21 0.03 0.03 0.03 -0.04 7.03 7.08 3bsdA1 ASN 157 HD22 0.03 0.06 0.01 -0.04 7.74 7.80 3bsdA1 ASP 158 H 0.12 0.10 0.11 -0.55 8.40 8.19 3bsdA1 ASP 158 HA 0.01 0.17 0.62 -0.75 4.63 4.67 3bsdA1 ASP 158 HB2 0.19 -0.01 0.10 -0.04 2.71 2.95 3bsdA1 ASP 158 HB3 -0.17 0.08 0.03 -0.04 2.70 2.60 3bsdA1 LEU 159 H 0.15 0.01 -0.30 -0.55 8.37 7.68 3bsdA1 LEU 159 HA 0.08 0.14 0.40 -0.75 4.35 4.22 3bsdA1 LEU 159 HB2 0.06 -0.00 0.06 -0.04 1.64 1.72 3bsdA1 LEU 159 HB3 0.01 0.11 0.03 -0.04 1.64 1.75 3bsdA1 LEU 159 HG 0.34 -0.10 0.05 -0.04 1.64 1.89 3bsdA1 LEU 159 HD13 0.07 0.00 0.26 -0.04 0.93 1.22 3bsdA1 LEU 159 HD23 -0.07 0.04 0.03 -0.04 0.89 0.85 3bsdA1 ILE 160 H 0.06 0.16 -0.31 -0.55 8.25 7.61 3bsdA1 ILE 160 HA 0.12 0.10 0.61 -0.75 4.18 4.25 3bsdA1 ILE 160 HB 0.07 0.01 0.02 -0.04 1.89 1.95 3bsdA1 ILE 160 HG12 0.04 -0.12 0.11 -0.04 1.49 1.48 3bsdA1 ILE 160 HG13 0.04 0.06 0.02 -0.04 1.21 1.30 3bsdA1 ILE 160 HG23 -0.01 0.02 0.04 -0.04 0.93 0.93 3bsdA1 ILE 160 HD13 0.02 0.02 0.05 -0.04 0.88 0.93 3bsdA1 ASP 161 H 0.05 0.37 -0.36 -0.55 8.40 7.92 3bsdA1 ASP 161 HA 0.04 0.04 0.45 -0.75 4.63 4.40 3bsdA1 ASP 161 HB2 0.01 0.06 0.20 -0.04 2.71 2.94 3bsdA1 ASP 161 HB3 -0.00 -0.01 -0.02 -0.04 2.70 2.63 3bsdA1 THR 162 H 0.04 0.49 -0.16 -0.55 8.28 8.10 3bsdA1 THR 162 HA -0.03 0.06 0.52 -0.75 4.39 4.19 3bsdA1 THR 162 HB 0.03 0.03 0.10 -0.04 4.32 4.43 3bsdA1 THR 162 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.04 3bsdA1 TRP 163 H 0.22 0.56 -0.15 -0.55 7.97 8.05 3bsdA1 TRP 163 HA -0.07 0.02 0.49 -0.75 4.62 4.30 3bsdA1 TRP 163 HB2 -0.04 0.21 0.21 -0.04 3.23 3.57 3bsdA1 TRP 163 HB3 -0.04 0.03 0.12 -0.04 3.23 3.30 3bsdA1 TRP 163 HD1 -0.07 0.03 -0.00 -0.04 7.22 7.14 3bsdA1 TRP 163 HE1 -0.05 0.01 -0.10 -0.04 10.20 10.03 3bsdA1 TRP 163 HE3 -0.03 0.03 -0.11 -0.04 7.59 7.44 3bsdA1 TRP 163 HZ2 -0.02 -0.07 0.03 -0.04 7.44 7.33 3bsdA1 TRP 163 HZ3 -0.03 0.02 -0.08 -0.04 7.13 7.00 3bsdA1 TRP 163 HH2 -0.02 0.01 -0.26 -0.04 7.19 6.88 3bsdA1 GLU 164 H 0.15 0.67 -0.09 -0.55 8.60 8.78 3bsdA1 GLU 164 HA -0.10 0.00 0.34 -0.75 4.29 3.78 3bsdA1 GLU 164 HB2 0.04 0.07 0.09 -0.04 2.09 2.25 3bsdA1 GLU 164 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 3bsdA1 GLU 164 HG2 0.16 -0.03 0.01 -0.04 2.34 2.43 3bsdA1 GLU 164 HG3 0.25 0.02 0.08 -0.04 2.34 2.65 3bsdA1 GLY 165 H -0.04 0.49 -0.22 -0.55 8.43 8.13 3bsdA1 GLY 165 HA2 -0.07 0.01 0.46 -0.51 4.01 3.91 3bsdA1 GLY 165 HA3 -0.07 0.09 0.30 -0.51 4.01 3.82 3bsdA1 THR 166 H -0.19 0.49 -0.33 -0.55 8.28 7.70 3bsdA1 THR 166 HA -0.15 0.02 0.50 -0.75 4.39 4.00 3bsdA1 THR 166 HB -0.41 0.10 0.17 -0.04 4.32 4.14 3bsdA1 THR 166 HG23 -0.23 -0.03 -0.10 -0.04 1.22 0.81 3bsdA1 VAL 167 H -0.52 0.80 0.16 -0.55 8.24 8.13 3bsdA1 VAL 167 HA -0.50 -0.04 0.47 -0.75 4.13 3.29 3bsdA1 VAL 167 HB -0.45 0.03 0.13 -0.04 2.12 1.79 3bsdA1 VAL 167 HG13 -0.26 -0.00 -0.14 -0.04 0.97 0.52 3bsdA1 VAL 167 HG23 -1.38 -0.00 0.01 -0.04 0.95 -0.47 3bsdA1 LYS 168 H -0.20 0.58 -0.23 -0.55 8.42 8.01 3bsdA1 LYS 168 HA -0.13 0.03 0.48 -0.75 4.32 3.94 3bsdA1 LYS 168 HB2 -0.09 0.04 0.12 -0.04 1.87 1.89 3bsdA1 LYS 168 HB3 -0.09 0.07 0.05 -0.04 1.79 1.79 3bsdA1 LYS 168 HG2 -0.06 -0.00 0.05 -0.04 1.46 1.40 3bsdA1 LYS 168 HG3 -0.06 -0.06 0.03 -0.04 1.46 1.33 3bsdA1 LYS 168 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.59 3bsdA1 LYS 168 HD3 -0.04 -0.00 -0.06 -0.04 1.68 1.54 3bsdA1 LYS 168 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.88 3bsdA1 LYS 168 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.88 3bsdA1 ALA 169 H -0.17 0.19 -0.36 -0.55 8.40 7.51 3bsdA1 ALA 169 HA -0.03 0.01 0.52 -0.75 4.34 4.08 3bsdA1 ALA 169 HB3 0.05 -0.01 0.14 -0.04 1.41 1.55 3bsdA1 ILE 170 H -0.53 0.69 0.08 -0.55 8.25 7.94 3bsdA1 ILE 170 HA -0.62 -0.18 0.57 -0.75 4.18 3.19 3bsdA1 ILE 170 HB -0.49 0.19 0.11 -0.04 1.89 1.66 3bsdA1 ILE 170 HG12 -1.81 -0.13 0.01 -0.04 1.49 -0.47 3bsdA1 ILE 170 HG13 -1.50 0.10 0.05 -0.04 1.21 -0.18 3bsdA1 ILE 170 HG23 -0.32 -0.03 -0.01 -0.04 0.93 0.53 3bsdA1 ILE 170 HD13 -0.50 -0.01 -0.06 -0.04 0.88 0.27 3bsdA1 GLY 171 H -0.20 -0.02 0.17 -0.55 8.43 7.84 3bsdA1 GLY 171 HA2 -0.11 -0.03 0.41 -0.51 4.01 3.77 3bsdA1 GLY 171 HA3 -0.13 0.19 0.34 -0.51 4.01 3.90 3bsdA1 SER 172 H -0.12 0.62 -1.04 -0.55 8.46 7.37 3bsdA1 SER 172 HA -0.05 0.09 0.76 -0.75 4.49 4.53 3bsdA1 SER 172 HB2 -0.05 -0.13 0.14 -0.04 3.95 3.87 3bsdA1 SER 172 HB3 -0.08 0.72 0.19 -0.04 3.93 4.72 3bsdA1 THR 173 H -0.07 -0.17 -0.22 -0.55 8.28 7.26 3bsdA1 THR 173 HA -0.04 0.30 1.06 -0.75 4.39 4.97 3bsdA1 THR 173 HB 0.05 -0.17 0.03 -0.04 4.32 4.19 3bsdA1 THR 173 HG23 -0.04 -0.05 -0.06 -0.04 1.22 1.04 3bsdA1 GLY 174 H -0.06 0.03 0.13 -0.55 8.43 7.98 3bsdA1 GLY 174 HA2 -0.07 0.02 0.43 -0.51 4.01 3.89 3bsdA1 GLY 174 HA3 -0.10 0.25 0.36 -0.51 4.01 4.01 3bsdA1 ALA 175 H -0.40 0.45 -0.48 -0.55 8.40 7.43 3bsdA1 ALA 175 HA -0.34 0.22 0.86 -0.75 4.34 4.33 3bsdA1 ALA 175 HB3 -1.19 0.04 0.14 -0.04 1.41 0.36 3bsdA1 PHE 176 H -0.03 0.05 -0.43 -0.55 8.34 7.38 3bsdA1 PHE 176 HA -0.07 0.15 0.42 -0.75 4.62 4.36 3bsdA1 PHE 176 HB2 -0.12 0.03 0.03 -0.04 3.15 3.05 3bsdA1 PHE 176 HB3 -0.10 -0.04 0.07 -0.04 3.06 2.95 3bsdA1 PHE 176 HD2 -0.07 0.03 -0.28 -0.04 7.28 6.91 3bsdA1 PHE 176 HE2 -0.18 0.05 -0.08 -0.04 7.38 7.12 3bsdA1 PHE 176 HZ -0.25 0.04 -0.06 -0.04 7.32 7.01 3bsdA1 ASN 177 H 0.13 0.17 -0.09 -0.55 8.53 8.19 3bsdA1 ASN 177 HA 0.08 0.16 0.60 -0.75 4.76 4.85 3bsdA1 ASN 177 HB2 0.16 0.05 0.23 -0.04 2.88 3.29 3bsdA1 ASN 177 HB3 0.21 -0.03 -0.02 -0.04 2.79 2.90 3bsdA1 ASN 177 HD21 0.03 0.07 0.02 -0.04 7.03 7.11 3bsdA1 ASN 177 HD22 0.05 -0.02 -0.18 -0.04 7.74 7.55 3bsdA1 ASP 178 H -0.07 0.04 -0.77 -0.55 8.40 7.04 3bsdA1 ASP 178 HA 0.12 0.16 0.75 -0.75 4.63 4.90 3bsdA1 ASP 178 HB2 -0.00 0.01 0.04 -0.04 2.71 2.71 3bsdA1 ASP 178 HB3 -0.22 0.04 0.12 -0.04 2.70 2.60 3bsdA1 TRP 179 H -0.03 0.60 0.18 -0.55 7.97 8.17 3bsdA1 TRP 179 HA 0.01 0.07 0.30 -0.75 4.62 4.24 3bsdA1 TRP 179 HB2 -0.10 0.03 0.11 -0.04 3.23 3.24 3bsdA1 TRP 179 HB3 -0.06 -0.02 0.05 -0.04 3.23 3.16 3bsdA1 TRP 179 HD1 0.01 -0.04 -0.10 -0.04 7.22 7.05 3bsdA1 TRP 179 HE1 0.01 0.01 0.01 -0.04 10.20 10.18 3bsdA1 TRP 179 HE3 -0.02 -0.00 -0.06 -0.04 7.59 7.46 3bsdA1 TRP 179 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 3bsdA1 TRP 179 HZ3 -0.00 0.03 -0.02 -0.04 7.13 7.10 3bsdA1 TRP 179 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 3bsdA1 ILE 180 H -0.07 0.41 -0.26 -0.55 8.25 7.78 3bsdA1 ILE 180 HA -0.11 0.02 0.40 -0.75 4.18 3.73 3bsdA1 ILE 180 HB -0.55 0.19 0.09 -0.04 1.89 1.58 3bsdA1 ILE 180 HG12 -0.31 0.01 -0.06 -0.04 1.49 1.08 3bsdA1 ILE 180 HG13 -0.04 -0.03 -0.07 -0.04 1.21 1.03 3bsdA1 ILE 180 HG23 0.17 -0.00 -0.26 -0.04 0.93 0.80 3bsdA1 ILE 180 HD13 -0.45 -0.01 0.00 -0.04 0.88 0.39 3bsdA1 ARG 181 H 0.25 0.44 -0.45 -0.55 8.46 8.15 3bsdA1 ARG 181 HA 0.42 0.02 0.43 -0.75 4.34 4.45 3bsdA1 ARG 181 HB2 0.33 0.11 0.08 -0.04 1.90 2.37 3bsdA1 ARG 181 HB3 0.38 -0.02 0.02 -0.04 1.80 2.14 3bsdA1 ARG 181 HG2 0.21 -0.04 -0.01 -0.04 1.67 1.79 3bsdA1 ARG 181 HG3 0.32 -0.05 -0.02 -0.04 1.67 1.88 3bsdA1 ARG 181 HD2 0.05 -0.06 0.03 -0.04 3.22 3.20 3bsdA1 ARG 181 HD3 0.13 0.21 -0.18 -0.04 3.22 3.34 3bsdA1 ASP 182 H 0.20 0.43 -0.17 -0.55 8.40 8.31 3bsdA1 ASP 182 HA -0.07 0.06 0.35 -0.75 4.63 4.21 3bsdA1 ASP 182 HB2 0.00 0.10 0.09 -0.04 2.71 2.86 3bsdA1 ASP 182 HB3 -0.13 -0.03 0.01 -0.04 2.70 2.51 3bsdA1 PHE 183 H 0.23 0.19 -0.36 -0.55 8.34 7.85 3bsdA1 PHE 183 HA -0.03 0.09 0.53 -0.75 4.62 4.45 3bsdA1 PHE 183 HB2 -0.06 -0.05 0.00 -0.04 3.15 3.00 3bsdA1 PHE 183 HB3 -0.06 0.08 0.10 -0.04 3.06 3.14 3bsdA1 PHE 183 HD2 -0.10 0.02 -0.10 -0.04 7.28 7.05 3bsdA1 PHE 183 HE2 -0.12 -0.02 -0.07 -0.04 7.38 7.12 3bsdA1 PHE 183 HZ -0.08 -0.03 -0.07 -0.04 7.32 7.10 3bsdA1 TRP 184 H 0.27 0.49 -0.06 -0.55 7.97 8.13 3bsdA1 TRP 184 HA -0.46 -0.01 0.30 -0.75 4.62 3.69 3bsdA1 TRP 184 HB2 -0.22 0.06 0.05 -0.04 3.23 3.08 3bsdA1 TRP 184 HB3 -0.41 -0.00 0.16 -0.04 3.23 2.94 3bsdA1 TRP 184 HD1 -0.75 -0.00 -0.13 -0.04 7.22 6.29 3bsdA1 TRP 184 HE1 -0.40 -0.01 -0.11 -0.04 10.20 9.64 3bsdA1 TRP 184 HE3 -0.08 -0.03 -0.19 -0.04 7.59 7.25 3bsdA1 TRP 184 HZ2 -0.61 -0.01 -0.11 -0.04 7.44 6.66 3bsdA1 TRP 184 HZ3 0.01 0.04 -0.08 -0.04 7.13 7.06 3bsdA1 TRP 184 HH2 -2.00 -0.03 -0.10 -0.04 7.19 5.02 3bsdA1 PHE 185 H 0.08 0.56 -0.15 -0.55 8.34 8.27 3bsdA1 PHE 185 HA -0.05 0.10 0.58 -0.75 4.62 4.49 3bsdA1 PHE 185 HB2 0.10 0.07 0.07 -0.04 3.15 3.35 3bsdA1 PHE 185 HB3 -0.09 -0.06 -0.31 -0.04 3.06 2.56 3bsdA1 PHE 185 HD2 -0.29 0.06 -0.06 -0.04 7.28 6.95 3bsdA1 PHE 185 HE2 -1.01 -0.00 -0.08 -0.04 7.38 6.23 3bsdA1 PHE 185 HZ -1.79 -0.02 -0.10 -0.04 7.32 5.38 3bsdA1 ILE 186 H -0.08 0.36 -0.16 -0.55 8.25 7.82 3bsdA1 ILE 186 HA -0.06 0.08 0.20 -0.75 4.18 3.65 3bsdA1 ILE 186 HB -0.22 0.18 0.07 -0.04 1.89 1.88 3bsdA1 ILE 186 HG12 -0.06 -0.04 -0.08 -0.04 1.49 1.27 3bsdA1 ILE 186 HG13 -0.10 -0.01 0.07 -0.04 1.21 1.14 3bsdA1 ILE 186 HG23 -0.07 -0.02 -0.02 -0.04 0.93 0.79 3bsdA1 ILE 186 HD13 -0.11 -0.01 -0.01 -0.04 0.88 0.72 3bsdA1 GLY 187 H -0.03 0.12 0.17 -0.55 8.43 8.14 3bsdA1 GLY 187 HA2 -0.02 0.02 0.36 -0.51 4.01 3.86 3bsdA1 GLY 187 HA3 -0.01 0.08 0.38 -0.51 4.01 3.95 3bsdA1 PRO 188 HA 0.02 0.02 0.61 -0.51 4.44 4.58 3bsdA1 PRO 188 HB2 -0.02 0.05 0.02 -0.04 2.28 2.29 3bsdA1 PRO 188 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 3bsdA1 PRO 188 HG2 -0.01 0.04 0.02 -0.04 2.03 2.04 3bsdA1 PRO 188 HG3 -0.00 0.12 0.07 -0.04 2.03 2.17 3bsdA1 PRO 188 HD2 -0.01 0.12 0.24 -0.04 3.68 3.99 3bsdA1 PRO 188 HD3 -0.01 0.12 0.17 -0.04 3.65 3.88 3bsdA1 ALA 189 H 0.02 0.37 -0.20 -0.55 8.40 8.04 3bsdA1 ALA 189 HA -0.06 0.02 0.43 -0.75 4.34 3.97 3bsdA1 ALA 189 HB3 0.09 0.03 -0.16 -0.04 1.41 1.33 3bsdA1 PHE 190 H 0.18 0.50 -0.40 -0.55 8.34 8.08 3bsdA1 PHE 190 HA -0.09 -0.01 0.39 -0.75 4.62 4.16 3bsdA1 PHE 190 HB2 0.01 0.35 0.14 -0.04 3.15 3.60 3bsdA1 PHE 190 HB3 -0.04 -0.05 0.11 -0.04 3.06 3.04 3bsdA1 PHE 190 HD2 0.02 0.07 -0.11 -0.04 7.28 7.21 3bsdA1 PHE 190 HE2 0.01 -0.05 -0.13 -0.04 7.38 7.16 3bsdA1 PHE 190 HZ -0.00 -0.03 -0.04 -0.04 7.32 7.20 3bsdA1 THR 191 H 0.11 0.20 -0.17 -0.55 8.28 7.86 3bsdA1 THR 191 HA 0.01 -0.02 0.27 -0.75 4.39 3.89 3bsdA1 THR 191 HB -0.03 0.16 0.03 -0.04 4.32 4.45 3bsdA1 THR 191 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.19 3bsdA1 ALA 192 H -0.15 0.43 -0.54 -0.55 8.40 7.59 3bsdA1 ALA 192 HA -0.22 0.00 0.25 -0.75 4.34 3.62 3bsdA1 ALA 192 HB3 -0.55 0.04 0.05 -0.04 1.41 0.91 3bsdA1 LEU 193 H -0.30 0.56 -0.40 -0.55 8.37 7.68 3bsdA1 LEU 193 HA -0.23 -0.02 0.50 -0.75 4.35 3.85 3bsdA1 LEU 193 HB2 -0.54 0.23 0.25 -0.04 1.64 1.54 3bsdA1 LEU 193 HB3 -0.43 0.05 0.03 -0.04 1.64 1.25 3bsdA1 LEU 193 HG -0.71 0.16 0.03 -0.04 1.64 1.07 3bsdA1 LEU 193 HD13 -1.21 -0.03 0.04 -0.04 0.93 -0.32 3bsdA1 LEU 193 HD23 -0.72 -0.04 -0.12 -0.04 0.89 -0.03 3bsdA1 ASN 194 H -0.22 0.22 0.03 -0.55 8.53 8.01 3bsdA1 ASN 194 HA -0.10 0.01 0.50 -0.75 4.76 4.41 3bsdA1 ASN 194 HB2 -0.12 -0.01 0.12 -0.04 2.88 2.82 3bsdA1 ASN 194 HB3 -0.09 0.11 0.09 -0.04 2.79 2.87 3bsdA1 ASN 194 HD21 -0.04 -0.02 0.01 -0.04 7.03 6.93 3bsdA1 ASN 194 HD22 -0.07 0.00 0.03 -0.04 7.74 7.66 3bsdA1 GLU 195 H -0.08 0.42 -0.23 -0.55 8.60 8.16 3bsdA1 GLU 195 HA -0.02 0.02 0.36 -0.75 4.29 3.89 3bsdA1 GLU 195 HB2 -0.05 0.05 0.03 -0.04 2.09 2.09 3bsdA1 GLU 195 HB3 0.03 0.01 -0.15 -0.04 1.99 1.85 3bsdA1 GLU 195 HG2 -0.05 0.06 -0.05 -0.04 2.34 2.26 3bsdA1 GLU 195 HG3 -0.05 0.01 -0.07 -0.04 2.34 2.20 3bsdA1 GLY 196 H 0.02 0.42 -0.43 -0.55 8.43 7.90 3bsdA1 GLY 196 HA2 0.04 0.16 0.62 -0.51 4.01 4.31 3bsdA1 GLY 196 HA3 0.07 -0.03 0.23 -0.51 4.01 3.78 3bsdA1 GLY 197 H -0.03 0.53 -0.31 -0.55 8.43 8.08 3bsdA1 GLY 197 HA2 -0.04 0.09 0.30 -0.51 4.01 3.85 3bsdA1 GLY 197 HA3 -0.03 -0.11 0.45 -0.51 4.01 3.81 3bsdA1 GLN 198 H -0.05 0.52 -0.01 -0.55 8.47 8.38 3bsdA1 GLN 198 HA -0.03 0.29 1.03 -0.75 4.36 4.90 3bsdA1 GLN 198 HB2 0.01 -0.06 -0.09 -0.04 2.15 1.97 3bsdA1 GLN 198 HB3 -0.10 0.03 0.09 -0.04 2.02 2.00 3bsdA1 GLN 198 HG2 0.02 -0.01 -0.16 -0.04 2.40 2.21 3bsdA1 GLN 198 HG3 0.12 0.01 -0.00 -0.04 2.39 2.48 3bsdA1 GLN 198 HE21 0.02 -0.02 -0.09 -0.04 6.97 6.84 3bsdA1 GLN 198 HE22 0.30 0.01 -0.11 -0.04 7.69 7.84 3bsdA1 ARG 199 H -0.04 0.74 0.35 -0.55 8.46 8.96 3bsdA1 ARG 199 HA -0.15 0.17 0.87 -0.75 4.34 4.47 3bsdA1 ARG 199 HB2 -0.03 -0.15 0.11 -0.04 1.90 1.79 3bsdA1 ARG 199 HB3 -0.05 0.03 -0.10 -0.04 1.80 1.64 3bsdA1 ARG 199 HG2 -0.06 0.05 -0.14 -0.04 1.67 1.48 3bsdA1 ARG 199 HG3 -0.05 -0.00 -0.42 -0.04 1.67 1.15 3bsdA1 ARG 199 HD2 -0.03 0.01 -0.13 -0.04 3.22 3.03 3bsdA1 ARG 199 HD3 -0.01 -0.06 -0.10 -0.04 3.22 3.01 3bsdA1 ILE 200 H -0.23 0.22 0.14 -0.55 8.25 7.83 3bsdA1 ILE 200 HA 0.04 0.19 1.12 -0.75 4.18 4.77 3bsdA1 ILE 200 HB -0.28 -0.02 0.14 -0.04 1.89 1.68 3bsdA1 ILE 200 HG12 -0.61 -0.08 -0.11 -0.04 1.49 0.65 3bsdA1 ILE 200 HG13 -1.39 0.02 -0.03 -0.04 1.21 -0.24 3bsdA1 ILE 200 HG23 -0.26 0.07 -0.01 -0.04 0.93 0.70 3bsdA1 ILE 200 HD13 -0.29 0.01 -0.09 -0.04 0.88 0.46 3bsdA1 SER 201 H 0.15 0.59 0.28 -0.55 8.46 8.94 3bsdA1 SER 201 HA 0.08 0.03 0.44 -0.75 4.49 4.29 3bsdA1 SER 201 HB2 0.09 -0.05 0.13 -0.04 3.95 4.08 3bsdA1 SER 201 HB3 0.08 -0.04 0.10 -0.04 3.93 4.03 3bsdA1 ARG 202 H 0.13 0.01 0.18 -0.55 8.46 8.22 3bsdA1 ARG 202 HA 0.20 0.22 0.68 -0.75 4.34 4.68 3bsdA1 ARG 202 HB2 0.12 -0.04 0.05 -0.04 1.90 1.99 3bsdA1 ARG 202 HB3 0.12 -0.02 -0.03 -0.04 1.80 1.83 3bsdA1 ARG 202 HG2 0.09 -0.03 0.03 -0.04 1.67 1.72 3bsdA1 ARG 202 HG3 0.10 -0.05 0.13 -0.04 1.67 1.81 3bsdA1 ARG 202 HD2 0.06 -0.00 0.03 -0.04 3.22 3.27 3bsdA1 ARG 202 HD3 0.07 0.00 0.03 -0.04 3.22 3.28 3bsdA1 ILE 203 H 0.24 0.33 0.33 -0.55 8.25 8.61 3bsdA1 ILE 203 HA 0.40 0.27 0.94 -0.75 4.18 5.03 3bsdA1 ILE 203 HB 0.54 0.11 0.19 -0.04 1.89 2.68 3bsdA1 ILE 203 HG12 0.20 -0.00 0.17 -0.04 1.49 1.82 3bsdA1 ILE 203 HG13 0.24 -0.11 -0.16 -0.04 1.21 1.14 3bsdA1 ILE 203 HG23 0.54 0.00 0.00 -0.04 0.93 1.44 3bsdA1 ILE 203 HD13 0.07 -0.00 -0.09 -0.04 0.88 0.81 3bsdA1 GLU 204 H 0.30 0.55 0.40 -0.55 8.60 9.31 3bsdA1 GLU 204 HA 0.15 0.13 0.59 -0.75 4.29 4.41 3bsdA1 GLU 204 HB2 0.16 -0.10 0.11 -0.04 2.09 2.22 3bsdA1 GLU 204 HB3 0.11 0.03 0.04 -0.04 1.99 2.14 3bsdA1 GLU 204 HG2 0.12 0.06 -0.03 -0.04 2.34 2.45 3bsdA1 GLU 204 HG3 0.16 0.03 -0.11 -0.04 2.34 2.38 3bsdA1 VAL 205 H 0.11 0.19 0.11 -0.55 8.24 8.10 3bsdA1 VAL 205 HA 0.20 0.24 1.16 -0.75 4.13 4.98 3bsdA1 VAL 205 HB 0.00 -0.03 0.17 -0.04 2.12 2.22 3bsdA1 VAL 205 HG13 -0.00 -0.03 -0.03 -0.04 0.97 0.87 3bsdA1 VAL 205 HG23 0.05 -0.00 -0.09 -0.04 0.95 0.87 3bsdA1 ASN 206 H 0.16 1.07 0.44 -0.55 8.53 9.65 3bsdA1 ASN 206 HA 0.06 0.15 0.86 -0.75 4.76 5.08 3bsdA1 ASN 206 HB2 0.10 0.04 -0.01 -0.04 2.88 2.97 3bsdA1 ASN 206 HB3 0.07 -0.02 0.15 -0.04 2.79 2.94 3bsdA1 ASN 206 HD21 0.07 -0.03 -0.13 -0.04 7.03 6.91 3bsdA1 ASN 206 HD22 0.06 0.07 -0.08 -0.04 7.74 7.75 3bsdA1 GLY 207 H 0.07 0.09 -0.03 -0.55 8.43 8.01 3bsdA1 GLY 207 HA2 0.03 0.02 0.27 -0.51 4.01 3.82 3bsdA1 GLY 207 HA3 0.06 0.17 0.77 -0.51 4.01 4.51 3bsdA1 LEU 208 H 0.05 0.23 0.16 -0.55 8.37 8.27 3bsdA1 LEU 208 HA 0.17 0.43 0.98 -0.75 4.35 5.18 3bsdA1 LEU 208 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.66 3bsdA1 LEU 208 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 3bsdA1 LEU 208 HG -0.09 -0.09 -0.29 -0.04 1.64 1.13 3bsdA1 LEU 208 HD13 -0.37 -0.00 -0.03 -0.04 0.93 0.49 3bsdA1 LEU 208 HD23 -0.12 0.03 0.03 -0.04 0.89 0.78 3bsdA1 ASN 209 H 0.30 0.40 0.37 -0.55 8.53 9.06 3bsdA1 ASN 209 HA 0.14 0.16 0.82 -0.75 4.76 5.12 3bsdA1 ASN 209 HB2 0.09 0.02 -0.14 -0.04 2.88 2.80 3bsdA1 ASN 209 HB3 0.09 -0.01 0.08 -0.04 2.79 2.92 3bsdA1 ASN 209 HD21 0.03 0.01 -0.10 -0.04 7.03 6.93 3bsdA1 ASN 209 HD22 0.05 0.03 -0.08 -0.04 7.74 7.70 3bsdA1 THR 210 H 0.06 0.27 0.16 -0.55 8.28 8.22 3bsdA1 THR 210 HA -0.15 0.16 0.84 -0.75 4.39 4.49 3bsdA1 THR 210 HB 0.03 0.02 0.10 -0.04 4.32 4.43 3bsdA1 THR 210 HG23 -0.26 0.01 -0.02 -0.04 1.22 0.91 3bsdA1 GLU 211 H -0.03 0.20 0.06 -0.55 8.60 8.28 3bsdA1 GLU 211 HA -0.13 0.24 0.53 -0.75 4.29 4.18 3bsdA1 GLU 211 HB2 -0.08 0.24 0.16 -0.04 2.09 2.38 3bsdA1 GLU 211 HB3 -0.14 -0.16 0.21 -0.04 1.99 1.86 3bsdA1 GLU 211 HG2 -0.06 0.05 0.01 -0.04 2.34 2.29 3bsdA1 GLU 211 HG3 -0.05 -0.00 -0.13 -0.04 2.34 2.11 3bsdA1 SER 212 H -0.05 0.27 -0.04 -0.55 8.46 8.09 3bsdA1 SER 212 HA -0.01 0.07 0.36 -0.75 4.49 4.15 3bsdA1 SER 212 HB2 0.02 -0.03 -0.01 -0.04 3.95 3.89 3bsdA1 SER 212 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 3bsdA1 GLY 213 H -0.03 0.64 0.20 -0.55 8.43 8.70 3bsdA1 GLY 213 HA2 -0.01 0.03 0.37 -0.51 4.01 3.88 3bsdA1 GLY 213 HA3 -0.02 0.02 0.32 -0.51 4.01 3.82 3bsdA1 PRO 214 HA -0.02 0.10 0.30 -0.51 4.44 4.31 3bsdA1 PRO 214 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 3bsdA1 PRO 214 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 3bsdA1 PRO 214 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 3bsdA1 PRO 214 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 3bsdA1 PRO 214 HD2 -0.01 0.09 0.14 -0.04 3.68 3.86 3bsdA1 PRO 214 HD3 -0.01 0.10 0.17 -0.04 3.65 3.87 3bsdA1 LYS 215 H -0.02 -0.02 -0.38 -0.55 8.42 7.44 3bsdA1 LYS 215 HA -0.02 0.05 0.33 -0.75 4.32 3.93 3bsdA1 LYS 215 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 3bsdA1 LYS 215 HB3 -0.02 -0.19 0.15 -0.04 1.79 1.68 3bsdA1 LYS 215 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.39 3bsdA1 LYS 215 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 3bsdA1 LYS 215 HD2 -0.01 0.06 -0.06 -0.04 1.69 1.63 3bsdA1 LYS 215 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 3bsdA1 LYS 215 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3bsdA1 LYS 215 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 3bsdA1 GLY 216 H -0.03 -0.02 0.03 -0.55 8.43 7.86 3bsdA1 GLY 216 HA2 -0.03 0.19 0.78 -0.51 4.01 4.45 3bsdA1 GLY 216 HA3 -0.03 -0.01 0.33 -0.51 4.01 3.78 3bsdA1 PRO 217 HA -0.10 0.09 0.60 -0.51 4.44 4.52 3bsdA1 PRO 217 HB2 -0.18 -0.02 -0.01 -0.04 2.28 2.03 3bsdA1 PRO 217 HB3 -0.10 0.04 0.12 -0.04 2.02 2.04 3bsdA1 PRO 217 HG2 -0.08 0.17 0.21 -0.04 2.03 2.29 3bsdA1 PRO 217 HG3 -0.06 0.04 0.13 -0.04 2.03 2.10 3bsdA1 PRO 217 HD2 -0.04 0.08 0.24 -0.04 3.68 3.92 3bsdA1 PRO 217 HD3 -0.04 0.15 0.16 -0.04 3.65 3.87 3bsdA1 VAL 218 H -0.18 0.11 0.12 -0.55 8.24 7.74 3bsdA1 VAL 218 HA -0.16 0.11 0.86 -0.75 4.13 4.18 3bsdA1 VAL 218 HB -0.08 -0.14 -0.44 -0.04 2.12 1.42 3bsdA1 VAL 218 HG13 -0.04 0.04 -0.38 -0.04 0.97 0.55 3bsdA1 VAL 218 HG23 -0.05 0.05 -0.37 -0.04 0.95 0.55 3bsdA1 GLY 219 H -0.31 0.62 0.26 -0.55 8.43 8.44 3bsdA1 GLY 219 HA2 -0.88 0.17 0.80 -0.51 4.01 3.59 3bsdA1 GLY 219 HA3 -0.88 0.00 0.38 -0.51 4.01 3.01 3bsdA1 VAL 220 H 0.18 0.29 0.37 -0.55 8.24 8.53 3bsdA1 VAL 220 HA 0.13 0.41 1.27 -0.75 4.13 5.19 3bsdA1 VAL 220 HB 0.09 -0.09 0.16 -0.04 2.12 2.23 3bsdA1 VAL 220 HG13 0.11 0.00 -0.26 -0.04 0.97 0.79 3bsdA1 VAL 220 HG23 0.03 0.00 -0.25 -0.04 0.95 0.69 3bsdA1 SER 221 H 0.20 0.68 0.41 -0.55 8.46 9.20 3bsdA1 SER 221 HA 0.17 0.24 0.92 -0.75 4.49 5.06 3bsdA1 SER 221 HB2 0.26 -0.03 0.13 -0.04 3.95 4.28 3bsdA1 SER 221 HB3 0.05 -0.01 0.02 -0.04 3.93 3.95 3bsdA1 ARG 222 H 0.18 0.49 0.27 -0.55 8.46 8.85 3bsdA1 ARG 222 HA 0.22 0.37 1.09 -0.75 4.34 5.26 3bsdA1 ARG 222 HB2 0.13 -0.01 -0.08 -0.04 1.90 1.90 3bsdA1 ARG 222 HB3 0.12 -0.11 -0.08 -0.04 1.80 1.69 3bsdA1 ARG 222 HG2 0.08 -0.00 -0.06 -0.04 1.67 1.65 3bsdA1 ARG 222 HG3 0.09 -0.05 -0.11 -0.04 1.67 1.57 3bsdA1 ARG 222 HD2 0.11 0.17 -0.00 -0.04 3.22 3.45 3bsdA1 ARG 222 HD3 0.12 -0.01 0.09 -0.04 3.22 3.39 3bsdA1 TRP 223 H 0.23 0.67 0.32 -0.55 7.97 8.65 3bsdA1 TRP 223 HA 0.08 0.10 1.08 -0.75 4.62 5.13 3bsdA1 TRP 223 HB2 0.08 0.15 0.20 -0.04 3.23 3.63 3bsdA1 TRP 223 HB3 0.05 -0.09 -0.09 -0.04 3.23 3.05 3bsdA1 TRP 223 HD1 0.05 0.03 -0.14 -0.04 7.22 7.12 3bsdA1 TRP 223 HE1 -0.01 -0.00 -0.09 -0.04 10.20 10.06 3bsdA1 TRP 223 HE3 0.09 0.09 -0.17 -0.04 7.59 7.56 3bsdA1 TRP 223 HZ2 -0.21 0.01 -0.11 -0.04 7.44 7.08 3bsdA1 TRP 223 HZ3 -0.44 0.02 -0.14 -0.04 7.13 6.53 3bsdA1 TRP 223 HH2 -0.91 0.02 -0.12 -0.04 7.19 6.13 3bsdA1 ARG 224 H 0.28 0.40 0.41 -0.55 8.46 9.00 3bsdA1 ARG 224 HA -0.13 0.30 1.10 -0.75 4.34 4.85 3bsdA1 ARG 224 HB2 0.13 -0.12 0.14 -0.04 1.90 2.01 3bsdA1 ARG 224 HB3 0.07 0.12 0.13 -0.04 1.80 2.07 3bsdA1 ARG 224 HG2 -0.01 0.01 0.09 -0.04 1.67 1.72 3bsdA1 ARG 224 HG3 0.06 -0.09 -0.14 -0.04 1.67 1.46 3bsdA1 ARG 224 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 3bsdA1 ARG 224 HD3 0.02 0.04 -0.07 -0.04 3.22 3.17 3bsdA1 PHE 225 H -0.12 0.39 0.33 -0.55 8.34 8.39 3bsdA1 PHE 225 HA 0.19 0.20 0.23 -0.75 4.62 4.48 3bsdA1 PHE 225 HB2 0.35 0.11 0.12 -0.04 3.15 3.69 3bsdA1 PHE 225 HB3 0.47 0.00 0.04 -0.04 3.06 3.53 3bsdA1 PHE 225 HD2 -0.18 0.08 -0.18 -0.04 7.28 6.95 3bsdA1 PHE 225 HE2 -0.28 0.00 -0.15 -0.04 7.38 6.91 3bsdA1 PHE 225 HZ -0.60 0.01 -0.13 -0.04 7.32 6.56 3bsdA1 SER 226 H 0.35 0.32 0.22 -0.55 8.46 8.79 3bsdA1 SER 226 HA -0.29 0.30 1.01 -0.75 4.49 4.76 3bsdA1 SER 226 HB2 0.00 0.02 -0.11 -0.04 3.95 3.81 3bsdA1 SER 226 HB3 0.03 -0.05 0.09 -0.04 3.93 3.96 3bsdA1 HIS 227 H -0.13 0.61 0.40 -0.55 8.41 8.75 3bsdA1 HIS 227 HA -0.03 0.16 0.60 -0.75 4.63 4.60 3bsdA1 HIS 227 HB2 -0.03 0.16 0.19 -0.04 3.26 3.55 3bsdA1 HIS 227 HB3 0.21 -0.03 0.04 -0.04 3.20 3.38 3bsdA1 HIS 227 HD2 0.01 0.03 -0.00 -0.04 6.97 6.97 3bsdA1 HIS 227 HE1 0.04 -0.10 -0.14 -0.04 7.75 7.51 3bsdA1 GLY 228 H -0.04 0.46 0.31 -0.55 8.43 8.61 3bsdA1 GLY 228 HA2 -0.17 0.23 1.11 -0.51 4.01 4.67 3bsdA1 GLY 228 HA3 -0.03 -0.01 0.40 -0.51 4.01 3.85 3bsdA1 GLY 229 H -0.05 0.71 0.49 -0.55 8.43 9.04 3bsdA1 GLY 229 HA2 -0.02 0.48 1.03 -0.51 4.01 4.99 3bsdA1 GLY 229 HA3 -0.03 -0.12 0.45 -0.51 4.01 3.80 3bsdA1 SER 230 H -0.01 0.60 0.34 -0.55 8.46 8.85 3bsdA1 SER 230 HA 0.04 0.12 0.80 -0.75 4.49 4.69 3bsdA1 SER 230 HB2 -0.06 0.00 0.18 -0.04 3.95 4.03 3bsdA1 SER 230 HB3 -0.03 0.04 0.14 -0.04 3.93 4.04 3bsdA1 GLY 231 H 0.04 -0.00 -0.21 -0.55 8.43 7.71 3bsdA1 GLY 231 HA2 0.13 0.05 0.01 -0.51 4.01 3.68 3bsdA1 GLY 231 HA3 0.04 0.24 0.73 -0.51 4.01 4.51 3bsdA1 MET 232 H 0.04 0.16 0.03 -0.55 8.47 8.15 3bsdA1 MET 232 HA 0.19 0.20 0.59 -0.75 4.52 4.74 3bsdA1 MET 232 HB2 0.04 0.20 -0.03 -0.04 2.15 2.32 3bsdA1 MET 232 HB3 0.09 -0.01 0.03 -0.04 2.03 2.09 3bsdA1 MET 232 HG2 0.19 0.01 -0.11 -0.04 2.63 2.68 3bsdA1 MET 232 HG3 -0.04 -0.06 -0.09 -0.04 2.56 2.32 3bsdA1 MET 232 HE3 0.14 -0.00 -0.04 -0.04 2.10 2.16 3bsdA1 VAL 233 H 0.06 -0.05 -0.07 -0.55 8.24 7.62 3bsdA1 VAL 233 HA 0.04 0.09 0.58 -0.75 4.13 4.09 3bsdA1 VAL 233 HB 0.03 -0.06 0.15 -0.04 2.12 2.20 3bsdA1 VAL 233 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.97 3bsdA1 VAL 233 HG23 0.02 0.02 0.05 -0.04 0.95 1.01 3bsdA1 ASP 234 H 0.06 0.20 0.25 -0.55 8.40 8.36 3bsdA1 ASP 234 HA 0.10 0.14 0.19 -0.75 4.63 4.31 3bsdA1 ASP 234 HB2 0.06 0.03 0.00 -0.04 2.71 2.76 3bsdA1 ASP 234 HB3 0.06 0.13 0.03 -0.04 2.70 2.87 3bsdA1 SER 235 H 0.12 0.04 -0.30 -0.55 8.46 7.77 3bsdA1 SER 235 HA 0.20 0.15 0.25 -0.75 4.49 4.34 3bsdA1 SER 235 HB2 0.24 -0.09 -0.06 -0.04 3.95 4.00 3bsdA1 SER 235 HB3 0.32 0.06 -0.18 -0.04 3.93 4.09 3bsdA1 ILE 236 H 0.11 0.17 -0.45 -0.55 8.25 7.53 3bsdA1 ILE 236 HA -0.04 0.12 0.37 -0.75 4.18 3.87 3bsdA1 ILE 236 HB -0.00 0.02 0.05 -0.04 1.89 1.92 3bsdA1 ILE 236 HG12 -0.35 0.02 -0.21 -0.04 1.49 0.90 3bsdA1 ILE 236 HG13 -0.17 -0.11 -0.18 -0.04 1.21 0.71 3bsdA1 ILE 236 HG23 -0.09 0.04 -0.29 -0.04 0.93 0.54 3bsdA1 ILE 236 HD13 -0.47 0.03 -0.19 -0.04 0.88 0.20 3bsdA1 SER 237 H 0.14 0.66 0.10 -0.55 8.46 8.81 3bsdA1 SER 237 HA 0.36 0.09 0.34 -0.75 4.49 4.52 3bsdA1 SER 237 HB2 0.11 0.09 0.08 -0.04 3.95 4.19 3bsdA1 SER 237 HB3 0.14 -0.04 0.04 -0.04 3.93 4.03 3bsdA1 ARG 238 H 0.20 0.45 -0.41 -0.55 8.46 8.14 3bsdA1 ARG 238 HA 0.18 0.19 0.81 -0.75 4.34 4.76 3bsdA1 ARG 238 HB2 0.09 0.08 0.06 -0.04 1.90 2.09 3bsdA1 ARG 238 HB3 0.07 -0.07 0.09 -0.04 1.80 1.84 3bsdA1 ARG 238 HG2 0.07 0.11 -0.20 -0.04 1.67 1.61 3bsdA1 ARG 238 HG3 0.10 -0.14 -0.43 -0.04 1.67 1.15 3bsdA1 ARG 238 HD2 0.05 0.06 -0.11 -0.04 3.22 3.18 3bsdA1 ARG 238 HD3 0.06 -0.12 -0.06 -0.04 3.22 3.06 3bsdA1 TRP 239 H 0.40 0.31 -0.52 -0.55 7.97 7.61 3bsdA1 TRP 239 HA 0.03 0.11 0.20 -0.75 4.62 4.21 3bsdA1 TRP 239 HB2 -0.09 0.13 0.05 -0.04 3.23 3.28 3bsdA1 TRP 239 HB3 -0.03 -0.07 0.05 -0.04 3.23 3.14 3bsdA1 TRP 239 HD1 -0.06 0.04 0.04 -0.04 7.22 7.19 3bsdA1 TRP 239 HE1 -0.06 0.01 -0.11 -0.04 10.20 10.00 3bsdA1 TRP 239 HE3 -0.03 0.25 0.02 -0.04 7.59 7.79 3bsdA1 TRP 239 HZ2 -0.09 0.00 -0.16 -0.04 7.44 7.15 3bsdA1 TRP 239 HZ3 -0.06 -0.05 -0.12 -0.04 7.13 6.87 3bsdA1 TRP 239 HH2 -0.15 -0.04 -0.10 -0.04 7.19 6.86 3bsdA1 ALA 240 H 0.22 0.09 -0.14 -0.55 8.40 8.03 3bsdA1 ALA 240 HA -0.19 0.11 0.42 -0.75 4.34 3.92 3bsdA1 ALA 240 HB3 0.05 -0.01 0.08 -0.04 1.41 1.49 3bsdA1 GLU 241 H 0.04 0.07 -0.18 -0.55 8.60 7.99 3bsdA1 GLU 241 HA -0.04 -0.02 0.10 -0.75 4.29 3.58 3bsdA1 GLU 241 HB2 0.02 -0.06 0.07 -0.04 2.09 2.07 3bsdA1 GLU 241 HB3 0.02 0.10 0.06 -0.04 1.99 2.14 3bsdA1 GLU 241 HG2 -0.02 0.05 -0.14 -0.04 2.34 2.19 3bsdA1 GLU 241 HG3 -0.02 -0.05 0.00 -0.04 2.34 2.24 3bsdA1 LEU 242 H -0.00 0.55 -0.26 -0.55 8.37 8.11 3bsdA1 LEU 242 HA -0.03 0.04 0.23 -0.75 4.35 3.84 3bsdA1 LEU 242 HB2 -0.00 -0.08 0.02 -0.04 1.64 1.53 3bsdA1 LEU 242 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 3bsdA1 LEU 242 HG -0.01 0.24 -0.18 -0.04 1.64 1.65 3bsdA1 LEU 242 HD13 -0.10 -0.01 -0.34 -0.04 0.93 0.45 3bsdA1 LEU 242 HD23 0.11 -0.01 -0.21 -0.04 0.89 0.74 3bsdA1 PHE 243 H -0.04 0.53 -0.57 -0.55 8.34 7.71 3bsdA1 PHE 243 HA -0.15 0.12 0.71 -0.75 4.62 4.54 3bsdA1 PHE 243 HB2 -0.28 -0.01 -0.10 -0.04 3.15 2.72 3bsdA1 PHE 243 HB3 -0.38 0.14 0.16 -0.04 3.06 2.94 3bsdA1 PHE 243 HD2 -0.22 0.07 0.01 -0.04 7.28 7.11 3bsdA1 PHE 243 HE2 -0.11 -0.09 -0.02 -0.04 7.38 7.12 3bsdA1 PHE 243 HZ -0.09 0.20 -0.05 -0.04 7.32 7.33 3bsdA1 PRO 244 HA -0.26 0.08 0.67 -0.51 4.44 4.42 3bsdA1 PRO 244 HB2 -0.18 -0.18 0.12 -0.04 2.28 2.00 3bsdA1 PRO 244 HB3 -0.14 0.11 0.04 -0.04 2.02 1.99 3bsdA1 PRO 244 HG2 -0.22 -0.05 -0.05 -0.04 2.03 1.67 3bsdA1 PRO 244 HG3 -0.16 0.14 -0.16 -0.04 2.03 1.82 3bsdA1 PRO 244 HD2 -0.12 0.10 -0.07 -0.04 3.68 3.54 3bsdA1 PRO 244 HD3 -0.10 0.38 -0.24 -0.04 3.65 3.65 3bsdA1 SER 245 H -1.03 0.50 -0.32 -0.55 8.46 7.07 3bsdA1 SER 245 HA -0.41 0.09 0.46 -0.75 4.49 3.87 3bsdA1 SER 245 HB2 -0.31 0.05 0.03 -0.04 3.95 3.68 3bsdA1 SER 245 HB3 -1.13 0.05 0.10 -0.04 3.93 2.92 3bsdA1 ASP 246 H -0.24 0.13 -0.16 -0.55 8.40 7.57 3bsdA1 ASP 246 HA -0.07 0.06 0.26 -0.75 4.63 4.12 3bsdA1 ASP 246 HB2 -0.04 0.01 0.03 -0.04 2.71 2.67 3bsdA1 ASP 246 HB3 -0.08 0.00 0.08 -0.04 2.70 2.66 3bsdA1 LYS 247 H -0.10 0.25 -0.48 -0.55 8.42 7.53 3bsdA1 LYS 247 HA 0.08 0.12 0.62 -0.75 4.32 4.38 3bsdA1 LYS 247 HB2 -0.10 0.13 0.06 -0.04 1.87 1.91 3bsdA1 LYS 247 HB3 0.02 -0.12 0.16 -0.04 1.79 1.81 3bsdA1 LYS 247 HG2 0.01 -0.06 0.08 -0.04 1.46 1.45 3bsdA1 LYS 247 HG3 0.03 0.04 -0.03 -0.04 1.46 1.46 3bsdA1 LYS 247 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 3bsdA1 LYS 247 HD3 -0.08 -0.10 -0.05 -0.04 1.68 1.41 3bsdA1 LYS 247 HE2 -0.10 0.06 0.01 -0.04 2.99 2.91 3bsdA1 LYS 247 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.93 3bsdA1 LEU 248 H -0.01 0.45 -0.30 -0.55 8.37 7.96 3bsdA1 LEU 248 HA 0.39 0.05 0.71 -0.75 4.35 4.74 3bsdA1 LEU 248 HB2 -0.04 0.05 0.11 -0.04 1.64 1.72 3bsdA1 LEU 248 HB3 0.03 0.04 0.22 -0.04 1.64 1.89 3bsdA1 LEU 248 HG 0.21 0.15 -0.03 -0.04 1.64 1.92 3bsdA1 LEU 248 HD13 0.06 -0.03 0.07 -0.04 0.93 0.98 3bsdA1 LEU 248 HD23 0.07 -0.04 -0.31 -0.04 0.89 0.57 3bsdA1 ASN 249 H 0.41 0.29 0.18 -0.55 8.53 8.86 3bsdA1 ASN 249 HA 0.08 0.14 0.58 -0.75 4.76 4.81 3bsdA1 ASN 249 HB2 0.00 -0.03 0.15 -0.04 2.88 2.96 3bsdA1 ASN 249 HB3 0.07 0.01 0.02 -0.04 2.79 2.85 3bsdA1 ASN 249 HD21 -0.27 -0.04 -0.00 -0.04 7.03 6.68 3bsdA1 ASN 249 HD22 -0.10 -0.02 0.01 -0.04 7.74 7.59 3bsdA1 ARG 250 H 0.30 0.20 -0.15 -0.55 8.46 8.26 3bsdA1 ARG 250 HA 0.05 0.12 0.60 -0.75 4.34 4.35 3bsdA1 ARG 250 HB2 -0.06 0.07 0.14 -0.04 1.90 2.01 3bsdA1 ARG 250 HB3 -0.10 0.06 -0.06 -0.04 1.80 1.66 3bsdA1 ARG 250 HG2 -0.38 -0.19 -0.12 -0.04 1.67 0.93 3bsdA1 ARG 250 HG3 -0.43 0.14 -0.18 -0.04 1.67 1.16 3bsdA1 ARG 250 HD2 -0.28 0.02 -0.03 -0.04 3.22 2.89 3bsdA1 ARG 250 HD3 -0.48 -0.05 -0.07 -0.04 3.22 2.57 3bsdA1 PRO 251 HA 0.16 0.30 0.93 -0.51 4.44 5.33 3bsdA1 PRO 251 HB2 0.09 -0.02 0.10 -0.04 2.28 2.41 3bsdA1 PRO 251 HB3 0.09 0.00 0.11 -0.04 2.02 2.18 3bsdA1 PRO 251 HG2 0.04 -0.00 0.13 -0.04 2.03 2.16 3bsdA1 PRO 251 HG3 0.06 0.04 0.16 -0.04 2.03 2.24 3bsdA1 PRO 251 HD2 0.04 0.07 0.25 -0.04 3.68 3.99 3bsdA1 PRO 251 HD3 0.04 0.11 0.29 -0.04 3.65 4.05 3bsdA1 ALA 252 H 0.19 0.56 0.54 -0.55 8.40 9.14 3bsdA1 ALA 252 HA 0.41 0.16 0.92 -0.75 4.34 5.09 3bsdA1 ALA 252 HB3 0.01 0.00 0.29 -0.04 1.41 1.68 3bsdA1 GLN 253 H 0.22 0.66 0.45 -0.55 8.47 9.26 3bsdA1 GLN 253 HA 0.07 0.13 0.65 -0.75 4.36 4.45 3bsdA1 GLN 253 HB2 0.06 0.05 0.23 -0.04 2.15 2.46 3bsdA1 GLN 253 HB3 0.08 0.09 0.12 -0.04 2.02 2.27 3bsdA1 GLN 253 HG2 0.07 -0.02 -0.05 -0.04 2.40 2.36 3bsdA1 GLN 253 HG3 0.12 -0.01 -0.04 -0.04 2.39 2.43 3bsdA1 GLN 253 HE21 0.08 -0.03 -0.11 -0.04 6.97 6.87 3bsdA1 GLN 253 HE22 0.10 0.02 -0.02 -0.04 7.69 7.74 3bsdA1 VAL 254 H 0.03 0.74 0.45 -0.55 8.24 8.91 3bsdA1 VAL 254 HA 0.12 0.18 1.01 -0.75 4.13 4.69 3bsdA1 VAL 254 HB -0.03 -0.07 0.08 -0.04 2.12 2.06 3bsdA1 VAL 254 HG13 0.10 -0.00 -0.15 -0.04 0.97 0.88 3bsdA1 VAL 254 HG23 -0.12 0.00 -0.14 -0.04 0.95 0.66 3bsdA1 GLU 255 H 0.06 0.77 0.46 -0.55 8.60 9.35 3bsdA1 GLU 255 HA -0.01 0.30 1.32 -0.75 4.29 5.15 3bsdA1 GLU 255 HB2 0.03 -0.06 0.17 -0.04 2.09 2.19 3bsdA1 GLU 255 HB3 0.00 0.03 0.16 -0.04 1.99 2.15 3bsdA1 GLU 255 HG2 0.03 -0.09 -0.19 -0.04 2.34 2.05 3bsdA1 GLU 255 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 3bsdA1 ALA 256 H -0.01 0.68 0.45 -0.55 8.40 8.98 3bsdA1 ALA 256 HA 0.05 0.29 1.11 -0.75 4.34 5.04 3bsdA1 ALA 256 HB3 0.06 -0.01 0.07 -0.04 1.41 1.48 3bsdA1 GLY 257 H 0.08 0.59 0.48 -0.55 8.43 9.03 3bsdA1 GLY 257 HA2 -0.05 0.23 1.00 -0.51 4.01 4.67 3bsdA1 GLY 257 HA3 -0.00 -0.03 0.45 -0.51 4.01 3.91 3bsdA1 PHE 258 H -0.33 0.72 0.53 -0.55 8.34 8.70 3bsdA1 PHE 258 HA 0.04 0.21 0.89 -0.75 4.62 5.01 3bsdA1 PHE 258 HB2 0.04 0.16 0.27 -0.04 3.15 3.59 3bsdA1 PHE 258 HB3 0.05 -0.04 0.09 -0.04 3.06 3.12 3bsdA1 PHE 258 HD2 0.05 0.01 -0.20 -0.04 7.28 7.11 3bsdA1 PHE 258 HE2 0.06 0.07 -0.15 -0.04 7.38 7.32 3bsdA1 PHE 258 HZ 0.05 -0.02 -0.14 -0.04 7.32 7.17 3bsdA1 ARG 259 H 0.20 0.50 0.41 -0.55 8.46 9.01 3bsdA1 ARG 259 HA 0.12 0.08 0.93 -0.75 4.34 4.71 3bsdA1 ARG 259 HB2 0.08 -0.02 0.14 -0.04 1.90 2.07 3bsdA1 ARG 259 HB3 0.07 -0.00 0.10 -0.04 1.80 1.92 3bsdA1 ARG 259 HG2 0.04 -0.04 -0.19 -0.04 1.67 1.45 3bsdA1 ARG 259 HG3 0.04 -0.01 -0.02 -0.04 1.67 1.64 3bsdA1 ARG 259 HD2 0.02 -0.01 0.06 -0.04 3.22 3.25 3bsdA1 ARG 259 HD3 -0.01 0.10 0.17 -0.04 3.22 3.45 3bsdA1 SER 260 H 0.15 0.18 0.20 -0.55 8.46 8.44 3bsdA1 SER 260 HA 0.09 0.25 0.80 -0.75 4.49 4.88 3bsdA1 SER 260 HB2 0.04 0.13 0.33 -0.04 3.95 4.42 3bsdA1 SER 260 HB3 0.17 -0.02 -0.26 -0.04 3.93 3.79 3bsdA1 ASP 261 H 0.05 0.68 0.43 -0.55 8.40 9.01 3bsdA1 ASP 261 HA 0.04 0.05 0.40 -0.75 4.63 4.36 3bsdA1 ASP 261 HB2 0.03 -0.09 0.29 -0.04 2.71 2.91 3bsdA1 ASP 261 HB3 0.04 0.24 0.25 -0.04 2.70 3.19 3bsdA1 SER 262 H 0.02 0.15 0.17 -0.55 8.46 8.25 3bsdA1 SER 262 HA 0.01 0.17 0.43 -0.75 4.49 4.34 3bsdA1 SER 262 HB2 0.01 0.07 0.12 -0.04 3.95 4.11 3bsdA1 SER 262 HB3 0.01 -0.03 0.15 -0.04 3.93 4.01 3bsdA1 GLN 263 H 0.02 -0.09 -0.40 -0.55 8.47 7.45 3bsdA1 GLN 263 HA 0.02 0.18 0.54 -0.75 4.36 4.35 3bsdA1 GLN 263 HB2 0.03 -0.04 -0.06 -0.04 2.15 2.03 3bsdA1 GLN 263 HB3 0.03 0.03 -0.03 -0.04 2.02 2.01 3bsdA1 GLN 263 HG2 0.02 -0.10 -0.05 -0.04 2.40 2.23 3bsdA1 GLN 263 HG3 0.02 -0.00 -0.03 -0.04 2.39 2.34 3bsdA1 GLN 263 HE21 0.02 0.04 -0.09 -0.04 6.97 6.90 3bsdA1 GLN 263 HE22 0.02 -0.11 -0.22 -0.04 7.69 7.34 3bsdA1 GLY 264 H 0.03 0.06 -0.10 -0.55 8.43 7.88 3bsdA1 GLY 264 HA2 0.02 0.42 0.05 -0.51 4.01 3.98 3bsdA1 GLY 264 HA3 0.03 0.18 1.07 -0.51 4.01 4.77 3bsdA1 ILE 265 H 0.02 0.81 0.50 -0.55 8.25 9.03 3bsdA1 ILE 265 HA 0.05 0.20 1.23 -0.75 4.18 4.91 3bsdA1 ILE 265 HB -0.01 -0.05 0.12 -0.04 1.89 1.90 3bsdA1 ILE 265 HG12 -0.04 -0.03 -0.04 -0.04 1.49 1.34 3bsdA1 ILE 265 HG13 -0.01 0.02 -0.43 -0.04 1.21 0.75 3bsdA1 ILE 265 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.77 3bsdA1 ILE 265 HD13 -0.05 -0.02 -0.14 -0.04 0.88 0.63 3bsdA1 GLU 266 H 0.10 0.66 0.50 -0.55 8.60 9.32 3bsdA1 GLU 266 HA 0.06 0.34 1.11 -0.75 4.29 5.05 3bsdA1 GLU 266 HB2 0.08 0.03 0.25 -0.04 2.09 2.41 3bsdA1 GLU 266 HB3 0.07 -0.04 0.02 -0.04 1.99 2.00 3bsdA1 GLU 266 HG2 0.04 0.04 0.11 -0.04 2.34 2.49 3bsdA1 GLU 266 HG3 0.05 0.00 -0.07 -0.04 2.34 2.28 3bsdA1 VAL 267 H 0.07 0.52 0.45 -0.55 8.24 8.74 3bsdA1 VAL 267 HA 0.16 0.31 1.15 -0.75 4.13 4.99 3bsdA1 VAL 267 HB 0.18 0.04 0.09 -0.04 2.12 2.38 3bsdA1 VAL 267 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.85 3bsdA1 VAL 267 HG23 0.13 -0.00 -0.11 -0.04 0.95 0.92 3bsdA1 LYS 268 H 0.10 0.55 0.46 -0.55 8.42 8.97 3bsdA1 LYS 268 HA 0.07 0.28 0.91 -0.75 4.32 4.83 3bsdA1 LYS 268 HB2 0.05 0.03 0.26 -0.04 1.87 2.16 3bsdA1 LYS 268 HB3 0.05 -0.07 0.07 -0.04 1.79 1.81 3bsdA1 LYS 268 HG2 0.04 -0.06 -0.01 -0.04 1.46 1.40 3bsdA1 LYS 268 HG3 0.05 0.08 -0.39 -0.04 1.46 1.16 3bsdA1 LYS 268 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 3bsdA1 LYS 268 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.60 3bsdA1 LYS 268 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 3bsdA1 LYS 268 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.87 3bsdA1 VAL 269 H 0.08 0.61 0.47 -0.55 8.24 8.85 3bsdA1 VAL 269 HA 0.08 0.27 0.97 -0.75 4.13 4.70 3bsdA1 VAL 269 HB 0.12 -0.07 0.04 -0.04 2.12 2.16 3bsdA1 VAL 269 HG13 0.12 0.01 -0.18 -0.04 0.97 0.87 3bsdA1 VAL 269 HG23 0.10 -0.02 -0.16 -0.04 0.95 0.83 3bsdA1 ASP 270 H 0.08 0.65 0.40 -0.55 8.40 8.99 3bsdA1 ASP 270 HA 0.08 0.22 1.03 -0.75 4.63 5.20 3bsdA1 ASP 270 HB2 0.05 0.00 0.15 -0.04 2.71 2.88 3bsdA1 ASP 270 HB3 0.06 -0.03 0.05 -0.04 2.70 2.73 3bsdA1 GLY 271 H 0.09 0.56 0.47 -0.55 8.43 9.01 3bsdA1 GLY 271 HA2 0.16 0.13 0.73 -0.51 4.01 4.52 3bsdA1 GLY 271 HA3 0.33 0.00 0.60 -0.51 4.01 4.43 3bsdA1 GLU 272 H 0.31 0.81 0.46 -0.55 8.60 9.63 3bsdA1 GLU 272 HA -0.16 0.34 1.07 -0.75 4.29 4.78 3bsdA1 GLU 272 HB2 0.09 -0.03 -0.13 -0.04 2.09 1.98 3bsdA1 GLU 272 HB3 0.22 -0.02 0.20 -0.04 1.99 2.35 3bsdA1 GLU 272 HG2 0.41 -0.01 -0.08 -0.04 2.34 2.63 3bsdA1 GLU 272 HG3 0.08 0.01 -0.01 -0.04 2.34 2.39 3bsdA1 PHE 273 H -0.44 0.56 0.42 -0.55 8.34 8.32 3bsdA1 PHE 273 HA -0.80 0.08 0.76 -0.75 4.62 3.91 3bsdA1 PHE 273 HB2 -0.33 0.17 0.06 -0.04 3.15 3.01 3bsdA1 PHE 273 HB3 -0.18 -0.01 -0.05 -0.04 3.06 2.78 3bsdA1 PHE 273 HD2 -0.11 0.14 -0.28 -0.04 7.28 6.99 3bsdA1 PHE 273 HE2 -0.04 -0.01 -0.14 -0.04 7.38 7.15 3bsdA1 PHE 273 HZ -0.03 -0.01 -0.12 -0.04 7.32 7.12 3bsdA1 PRO 274 HA -0.60 -0.01 0.50 -0.51 4.44 3.82 3bsdA1 PRO 274 HB2 -0.39 0.04 -0.04 -0.04 2.28 1.85 3bsdA1 PRO 274 HB3 -1.12 0.01 0.06 -0.04 2.02 0.93 3bsdA1 PRO 274 HG2 -0.42 0.09 -0.00 -0.04 2.03 1.66 3bsdA1 PRO 274 HG3 -0.57 0.07 -0.13 -0.04 2.03 1.36 3bsdA1 PRO 274 HD2 -0.71 0.11 0.26 -0.04 3.68 3.29 3bsdA1 PRO 274 HD3 -2.91 0.13 0.14 -0.04 3.65 0.96 3bsdA1 GLY 275 H -0.14 0.17 0.09 -0.55 8.43 8.00 3bsdA1 GLY 275 HA2 -0.06 0.00 0.30 -0.51 4.01 3.74 3bsdA1 GLY 275 HA3 -0.05 0.23 0.72 -0.51 4.01 4.40 3bsdA1 VAL 276 H -0.08 0.33 0.08 -0.55 8.24 8.02 3bsdA1 VAL 276 HA -0.01 0.04 0.26 -0.75 4.13 3.66 3bsdA1 VAL 276 HB -0.09 0.06 -0.06 -0.04 2.12 1.98 3bsdA1 VAL 276 HG13 -0.09 -0.02 -0.15 -0.04 0.97 0.67 3bsdA1 VAL 276 HG23 -0.29 -0.00 -0.07 -0.04 0.95 0.55 3bsdA1 SER 277 H -0.01 0.19 0.06 -0.55 8.46 8.16 3bsdA1 SER 277 HA 0.02 0.29 1.07 -0.75 4.49 5.12 3bsdA1 SER 277 HB2 0.14 0.02 0.01 -0.04 3.95 4.08 3bsdA1 SER 277 HB3 0.10 -0.07 -0.04 -0.04 3.93 3.88 3bsdA1 VAL 278 H -0.01 0.58 0.23 -0.55 8.24 8.49 3bsdA1 VAL 278 HA -0.02 0.13 0.78 -0.75 4.13 4.27 3bsdA1 VAL 278 HB -0.02 -0.03 0.09 -0.04 2.12 2.12 3bsdA1 VAL 278 HG13 -0.02 0.04 -0.32 -0.04 0.97 0.64 3bsdA1 VAL 278 HG23 -0.03 0.09 -0.22 -0.04 0.95 0.75 3bsdA1 ASP 279 H -0.02 0.11 0.11 -0.55 8.40 8.06 3bsdA1 ASP 279 HA -0.06 0.12 0.75 -0.75 4.63 4.70 3bsdA1 ASP 279 HB2 -0.02 0.02 0.16 -0.04 2.71 2.83 3bsdA1 ASP 279 HB3 -0.02 0.03 0.10 -0.04 2.70 2.77 3bsdA1 ALA 280 H -0.07 0.67 0.25 -0.55 8.40 8.71 3bsdA1 ALA 280 HA -0.04 0.22 0.71 -0.75 4.34 4.48 3bsdA1 ALA 280 HB3 -0.05 -0.03 -0.22 -0.04 1.41 1.07 3bsdA1 GLY 281 H -0.04 -0.03 -0.09 -0.55 8.43 7.74 3bsdA1 GLY 281 HA2 -0.02 -0.10 0.38 -0.51 4.01 3.76 3bsdA1 GLY 281 HA3 -0.02 0.26 0.69 -0.51 4.01 4.43 3bsdA1 GLY 282 H -0.02 0.04 0.18 -0.55 8.43 8.09 3bsdA1 GLY 282 HA2 -0.02 0.04 0.29 -0.51 4.01 3.82 3bsdA1 GLY 282 HA3 -0.02 0.25 0.67 -0.51 4.01 4.40 3bsdA1 GLY 283 H -0.02 -0.01 0.10 -0.55 8.43 7.95 3bsdA1 GLY 283 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.83 3bsdA1 GLY 283 HA3 -0.02 0.14 0.65 -0.51 4.01 4.27 3bsdA1 LEU 284 H -0.04 0.09 -0.77 -0.55 8.37 7.10 3bsdA1 LEU 284 HA -0.10 0.22 0.64 -0.75 4.35 4.36 3bsdA1 LEU 284 HB2 -0.05 0.03 -0.16 -0.04 1.64 1.41 3bsdA1 LEU 284 HB3 -0.06 0.01 -0.00 -0.04 1.64 1.54 3bsdA1 LEU 284 HG -0.03 0.03 -0.19 -0.04 1.64 1.41 3bsdA1 LEU 284 HD13 -0.02 0.03 -0.08 -0.04 0.93 0.81 3bsdA1 LEU 284 HD23 0.00 -0.02 -0.20 -0.04 0.89 0.63 3bsdA1 ARG 285 H -0.41 0.61 0.44 -0.55 8.46 8.55 3bsdA1 ARG 285 HA -0.17 0.12 0.84 -0.75 4.34 4.38 3bsdA1 ARG 285 HB2 -1.06 -0.03 -0.03 -0.04 1.90 0.74 3bsdA1 ARG 285 HB3 -0.21 0.10 0.02 -0.04 1.80 1.67 3bsdA1 ARG 285 HG2 -0.20 -0.08 -0.50 -0.04 1.67 0.84 3bsdA1 ARG 285 HG3 -0.40 -0.01 -0.07 -0.04 1.67 1.16 3bsdA1 ARG 285 HD2 -0.05 -0.12 -0.13 -0.04 3.22 2.87 3bsdA1 ARG 285 HD3 -0.00 0.03 -0.10 -0.04 3.22 3.11 3bsdA1 ARG 286 H -0.08 0.52 0.30 -0.55 8.46 8.65 3bsdA1 ARG 286 HA 0.05 0.34 1.06 -0.75 4.34 5.03 3bsdA1 ARG 286 HB2 -0.02 0.08 0.15 -0.04 1.90 2.07 3bsdA1 ARG 286 HB3 -0.02 -0.12 -0.09 -0.04 1.80 1.53 3bsdA1 ARG 286 HG2 -0.03 -0.04 -0.14 -0.04 1.67 1.41 3bsdA1 ARG 286 HG3 -0.03 0.07 -0.57 -0.04 1.67 1.10 3bsdA1 ARG 286 HD2 -0.02 -0.07 -0.10 -0.04 3.22 2.99 3bsdA1 ARG 286 HD3 -0.03 0.04 -0.07 -0.04 3.22 3.12 3bsdA1 ILE 287 H -0.01 0.21 0.25 -0.55 8.25 8.15 3bsdA1 ILE 287 HA -0.02 0.22 0.81 -0.75 4.18 4.43 3bsdA1 ILE 287 HB -0.20 -0.02 0.11 -0.04 1.89 1.74 3bsdA1 ILE 287 HG12 -0.12 -0.03 0.11 -0.04 1.49 1.41 3bsdA1 ILE 287 HG13 -0.25 -0.03 0.00 -0.04 1.21 0.89 3bsdA1 ILE 287 HG23 -0.13 0.03 0.03 -0.04 0.93 0.81 3bsdA1 ILE 287 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 3bsdA1 LEU 288 H -0.04 0.66 0.20 -0.55 8.37 8.63 3bsdA1 LEU 288 HA -0.03 -0.07 0.26 -0.75 4.35 3.76 3bsdA1 LEU 288 HB2 -0.02 -0.09 0.03 -0.04 1.64 1.51 3bsdA1 LEU 288 HB3 -0.03 0.19 0.01 -0.04 1.64 1.77 3bsdA1 LEU 288 HG -0.05 0.16 -0.31 -0.04 1.64 1.40 3bsdA1 LEU 288 HD13 -0.02 0.04 -0.06 -0.04 0.93 0.85 3bsdA1 LEU 288 HD23 -0.05 -0.04 0.01 -0.04 0.89 0.77 3bsdA1 ASN 289 H -0.02 0.05 0.08 -0.55 8.53 8.09 3bsdA1 ASN 289 HA -0.00 0.02 0.44 -0.75 4.76 4.46 3bsdA1 ASN 289 HB2 0.01 -0.02 0.01 -0.04 2.88 2.83 3bsdA1 ASN 289 HB3 0.02 0.03 -0.02 -0.04 2.79 2.78 3bsdA1 ASN 289 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 3bsdA1 ASN 289 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 3bsdA1 HIS 290 H 0.13 0.05 0.12 -0.55 8.41 8.16 3bsdA1 HIS 290 HA 0.03 0.12 0.44 -0.75 4.63 4.46 3bsdA1 HIS 290 HB2 0.13 -0.03 0.12 -0.04 3.26 3.44 3bsdA1 HIS 290 HB3 0.12 -0.02 0.02 -0.04 3.20 3.28 3bsdA1 HIS 290 HD2 0.23 -0.03 -0.03 -0.04 6.97 7.09 3bsdA1 HIS 290 HE1 -0.01 -0.11 -0.09 -0.04 7.75 7.50 3bsdA1 PRO 291 HA 0.07 0.07 0.50 -0.51 4.44 4.56 3bsdA1 PRO 291 HB2 0.03 -0.15 0.01 -0.04 2.28 2.13 3bsdA1 PRO 291 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 3bsdA1 PRO 291 HG2 -0.03 -0.04 0.00 -0.04 2.03 1.92 3bsdA1 PRO 291 HG3 -0.08 0.05 0.01 -0.04 2.03 1.97 3bsdA1 PRO 291 HD2 -0.63 0.05 0.17 -0.04 3.68 3.22 3bsdA1 PRO 291 HD3 -0.15 0.24 0.13 -0.04 3.65 3.83 3bsdA1 LEU 292 H 0.07 0.05 0.22 -0.55 8.37 8.17 3bsdA1 LEU 292 HA 0.10 0.23 0.40 -0.75 4.35 4.32 3bsdA1 LEU 292 HB2 0.08 0.17 0.22 -0.04 1.64 2.07 3bsdA1 LEU 292 HB3 0.09 -0.03 0.06 -0.04 1.64 1.72 3bsdA1 LEU 292 HG 0.09 0.06 -0.01 -0.04 1.64 1.74 3bsdA1 LEU 292 HD13 0.17 -0.02 -0.02 -0.04 0.93 1.02 3bsdA1 LEU 292 HD23 0.09 0.02 -0.07 -0.04 0.89 0.89 3bsdA1 ILE 293 H 0.01 -0.01 0.12 -0.55 8.25 7.82 3bsdA1 ILE 293 HA -0.17 0.08 0.35 -0.75 4.18 3.69 3bsdA1 ILE 293 HB -0.09 -0.01 0.11 -0.04 1.89 1.86 3bsdA1 ILE 293 HG12 -0.02 0.10 0.21 -0.04 1.49 1.73 3bsdA1 ILE 293 HG13 -0.05 -0.10 0.09 -0.04 1.21 1.11 3bsdA1 ILE 293 HG23 -0.61 0.02 -0.16 -0.04 0.93 0.14 3bsdA1 ILE 293 HD13 -0.09 0.03 -0.07 -0.04 0.88 0.72 3bsdA1 PRO 294 HA 0.03 0.05 0.46 -0.51 4.44 4.46 3bsdA1 PRO 294 HB2 0.16 0.13 -0.09 -0.04 2.28 2.44 3bsdA1 PRO 294 HB3 0.07 0.05 -0.03 -0.04 2.02 2.06 3bsdA1 PRO 294 HG2 0.03 0.10 -0.06 -0.04 2.03 2.05 3bsdA1 PRO 294 HG3 0.02 0.02 -0.05 -0.04 2.03 1.98 3bsdA1 PRO 294 HD2 0.06 0.16 -0.50 -0.04 3.68 3.37 3bsdA1 PRO 294 HD3 -0.01 -0.03 -0.02 -0.04 3.65 3.55 3bsdA1 LEU 295 H 0.03 0.22 -0.49 -0.55 8.37 7.58 3bsdA1 LEU 295 HA -0.04 0.10 0.24 -0.75 4.35 3.90 3bsdA1 LEU 295 HB2 -0.05 0.04 0.02 -0.04 1.64 1.61 3bsdA1 LEU 295 HB3 -0.14 0.15 -0.10 -0.04 1.64 1.51 3bsdA1 LEU 295 HG -0.07 0.06 -0.03 -0.04 1.64 1.56 3bsdA1 LEU 295 HD13 -0.51 0.02 -0.00 -0.04 0.93 0.39 3bsdA1 LEU 295 HD23 -0.30 -0.01 -0.16 -0.04 0.89 0.38 3bsdA1 VAL 296 H -0.00 0.58 0.03 -0.55 8.24 8.29 3bsdA1 VAL 296 HA 0.01 0.15 0.46 -0.75 4.13 3.99 3bsdA1 VAL 296 HB 0.02 -0.10 0.04 -0.04 2.12 2.04 3bsdA1 VAL 296 HG13 0.06 0.01 -0.20 -0.04 0.97 0.81 3bsdA1 VAL 296 HG23 0.02 0.07 -0.02 -0.04 0.95 0.98 3bsdA1 HIS 297 H 0.08 0.60 -0.07 -0.55 8.41 8.48 3bsdA1 HIS 297 HA -0.02 0.02 0.43 -0.75 4.63 4.31 3bsdA1 HIS 297 HB2 0.03 0.13 0.06 -0.04 3.26 3.44 3bsdA1 HIS 297 HB3 0.01 -0.04 -0.06 -0.04 3.20 3.06 3bsdA1 HIS 297 HD2 -0.02 -0.05 -0.17 -0.04 6.97 6.68 3bsdA1 HIS 297 HE1 -0.03 -0.05 -0.09 -0.04 7.75 7.53 3bsdA1 HIS 298 H 0.15 0.59 -0.15 -0.55 8.41 8.46 3bsdA1 HIS 298 HA -0.02 -0.03 0.47 -0.75 4.63 4.30 3bsdA1 HIS 298 HB2 -0.02 -0.03 0.08 -0.04 3.26 3.25 3bsdA1 HIS 298 HB3 -0.06 0.13 0.05 -0.04 3.20 3.28 3bsdA1 HIS 298 HD2 -0.06 -0.06 -0.04 -0.04 6.97 6.77 3bsdA1 HIS 298 HE1 -0.15 0.05 0.02 -0.04 7.75 7.62 3bsdA1 GLY 299 H 0.03 0.47 -0.38 -0.55 8.43 8.01 3bsdA1 GLY 299 HA2 -0.09 0.04 -0.01 -0.51 4.01 3.44 3bsdA1 GLY 299 HA3 -0.06 0.11 0.22 -0.51 4.01 3.77 3bsdA1 MET 300 H -0.07 0.34 -0.54 -0.55 8.47 7.65 3bsdA1 MET 300 HA -0.11 0.02 0.43 -0.75 4.52 4.11 3bsdA1 MET 300 HB2 -0.07 0.19 0.09 -0.04 2.15 2.32 3bsdA1 MET 300 HB3 -0.03 -0.10 0.07 -0.04 2.03 1.93 3bsdA1 MET 300 HG2 -0.04 -0.06 -0.00 -0.04 2.63 2.48 3bsdA1 MET 300 HG3 -0.03 0.16 0.03 -0.04 2.56 2.68 3bsdA1 MET 300 HE3 -0.06 -0.02 -0.17 -0.04 2.10 1.80 3bsdA1 VAL 301 H -0.30 0.56 -0.33 -0.55 8.24 7.62 3bsdA1 VAL 301 HA -0.34 0.19 1.07 -0.75 4.13 4.31 3bsdA1 VAL 301 HB -0.11 -0.09 0.09 -0.04 2.12 1.97 3bsdA1 VAL 301 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 3bsdA1 VAL 301 HG23 -0.50 0.01 -0.00 -0.04 0.95 0.43 3bsdA1 GLY 302 H -0.39 0.36 -0.03 -0.55 8.43 7.81 3bsdA1 GLY 302 HA2 -0.26 -0.01 0.18 -0.51 4.01 3.41 3bsdA1 GLY 302 HA3 -0.17 0.35 0.39 -0.51 4.01 4.08 3bsdA1 LYS 303 H -0.72 0.16 -0.46 -0.55 8.42 6.85 3bsdA1 LYS 303 HA -0.06 0.18 0.58 -0.75 4.32 4.26 3bsdA1 LYS 303 HB2 -0.28 0.01 -0.05 -0.04 1.87 1.51 3bsdA1 LYS 303 HB3 -0.09 -0.09 0.10 -0.04 1.79 1.68 3bsdA1 LYS 303 HG2 -0.11 -0.01 -0.06 -0.04 1.46 1.24 3bsdA1 LYS 303 HG3 -0.22 0.24 0.03 -0.04 1.46 1.46 3bsdA1 LYS 303 HD2 -0.09 -0.06 -0.01 -0.04 1.69 1.49 3bsdA1 LYS 303 HD3 -0.07 -0.12 -0.00 -0.04 1.68 1.45 3bsdA1 LYS 303 HE2 -0.07 -0.16 -0.01 -0.04 2.99 2.70 3bsdA1 LYS 303 HE3 -0.10 0.14 0.04 -0.04 2.99 3.03 3bsdA1 PHE 304 H -0.24 0.25 -0.16 -0.55 8.34 7.64 3bsdA1 PHE 304 HA -0.00 0.12 0.51 -0.75 4.62 4.49 3bsdA1 PHE 304 HB2 -0.02 0.09 -0.03 -0.04 3.15 3.16 3bsdA1 PHE 304 HB3 -0.01 -0.05 0.08 -0.04 3.06 3.04 3bsdA1 PHE 304 HD2 -0.04 0.04 -0.05 -0.04 7.28 7.19 3bsdA1 PHE 304 HE2 -0.05 -0.05 0.04 -0.04 7.38 7.28 3bsdA1 PHE 304 HZ -0.05 0.06 0.10 -0.04 7.32 7.39 3bsdA1 ASN 305 H 0.12 0.27 -0.16 -0.55 8.53 8.21 3bsdA1 ASN 305 HA 0.10 0.08 0.50 -0.75 4.76 4.69 3bsdA1 ASN 305 HB2 0.10 -0.04 -0.05 -0.04 2.88 2.85 3bsdA1 ASN 305 HB3 0.10 0.10 -0.04 -0.04 2.79 2.91 3bsdA1 ASN 305 HD21 0.05 -0.03 0.06 -0.04 7.03 7.07 3bsdA1 ASN 305 HD22 0.06 -0.06 0.12 -0.04 7.74 7.81 3bsdA1 ASN 306 H 0.07 0.08 0.08 -0.55 8.53 8.22 3bsdA1 ASN 306 HA -0.00 0.09 0.45 -0.75 4.76 4.54 3bsdA1 ASN 306 HB2 0.03 -0.02 0.13 -0.04 2.88 2.97 3bsdA1 ASN 306 HB3 -0.01 -0.00 -0.04 -0.04 2.79 2.69 3bsdA1 ASN 306 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 3bsdA1 ASN 306 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 3bsdA1 PHE 307 H -0.34 0.23 0.21 -0.55 8.34 7.89 3bsdA1 PHE 307 HA -0.02 0.28 0.69 -0.75 4.62 4.83 3bsdA1 PHE 307 HB2 -0.03 -0.03 -0.06 -0.04 3.15 2.99 3bsdA1 PHE 307 HB3 -0.01 0.09 -0.32 -0.04 3.06 2.78 3bsdA1 PHE 307 HD2 -0.03 0.17 -0.28 -0.04 7.28 7.10 3bsdA1 PHE 307 HE2 -0.05 0.06 -0.06 -0.04 7.38 7.29 3bsdA1 PHE 307 HZ -0.06 0.11 0.01 -0.04 7.32 7.34 3bsdA1 ASN 308 H 0.09 0.52 0.35 -0.55 8.53 8.94 3bsdA1 ASN 308 HA -0.04 0.11 0.87 -0.75 4.76 4.95 3bsdA1 ASN 308 HB2 0.01 -0.03 0.04 -0.04 2.88 2.86 3bsdA1 ASN 308 HB3 0.01 -0.01 0.01 -0.04 2.79 2.76 3bsdA1 ASN 308 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 3bsdA1 ASN 308 HD22 0.02 -0.01 -0.08 -0.04 7.74 7.62 3bsdA1 VAL 309 H 0.02 0.14 0.14 -0.55 8.24 8.00 3bsdA1 VAL 309 HA 0.11 0.25 0.91 -0.75 4.13 4.64 3bsdA1 VAL 309 HB 0.05 -0.08 0.22 -0.04 2.12 2.26 3bsdA1 VAL 309 HG13 0.08 -0.02 -0.05 -0.04 0.97 0.94 3bsdA1 VAL 309 HG23 0.17 0.04 -0.07 -0.04 0.95 1.06 3bsdA1 ASP 310 H -0.05 0.78 0.26 -0.55 8.40 8.84 3bsdA1 ASP 310 HA 0.07 0.07 0.86 -0.75 4.63 4.88 3bsdA1 ASP 310 HB2 0.04 -0.02 0.06 -0.04 2.71 2.75 3bsdA1 ASP 310 HB3 -0.09 0.05 0.16 -0.04 2.70 2.78 3bsdA1 ALA 311 H 0.14 0.17 0.05 -0.55 8.40 8.21 3bsdA1 ALA 311 HA 0.09 0.38 1.02 -0.75 4.34 5.07 3bsdA1 ALA 311 HB3 0.24 -0.01 -0.10 -0.04 1.41 1.49 3bsdA1 GLN 312 H 0.12 0.43 0.28 -0.55 8.47 8.76 3bsdA1 GLN 312 HA 0.32 0.31 0.93 -0.75 4.36 5.16 3bsdA1 GLN 312 HB2 0.14 -0.02 -0.09 -0.04 2.15 2.15 3bsdA1 GLN 312 HB3 0.11 -0.03 0.10 -0.04 2.02 2.16 3bsdA1 GLN 312 HG2 0.16 -0.01 -0.29 -0.04 2.40 2.21 3bsdA1 GLN 312 HG3 0.15 0.14 0.02 -0.04 2.39 2.66 3bsdA1 GLN 312 HE21 0.06 -0.02 -0.09 -0.04 6.97 6.88 3bsdA1 GLN 312 HE22 0.08 -0.01 -0.11 -0.04 7.69 7.61 3bsdA1 LEU 313 H 0.13 0.45 0.33 -0.55 8.37 8.74 3bsdA1 LEU 313 HA 0.29 0.30 1.09 -0.75 4.35 5.27 3bsdA1 LEU 313 HB2 0.26 0.02 0.03 -0.04 1.64 1.90 3bsdA1 LEU 313 HB3 -0.20 -0.08 0.15 -0.04 1.64 1.46 3bsdA1 LEU 313 HG -0.00 -0.07 -0.40 -0.04 1.64 1.13 3bsdA1 LEU 313 HD13 0.09 0.06 -0.13 -0.04 0.93 0.91 3bsdA1 LEU 313 HD23 -0.51 -0.00 -0.11 -0.04 0.89 0.22 3bsdA1 LYS 314 H 0.17 0.69 0.38 -0.55 8.42 9.11 3bsdA1 LYS 314 HA 0.26 0.32 1.12 -0.75 4.32 5.27 3bsdA1 LYS 314 HB2 0.10 -0.01 0.21 -0.04 1.87 2.13 3bsdA1 LYS 314 HB3 0.10 0.00 -0.04 -0.04 1.79 1.81 3bsdA1 LYS 314 HG2 0.08 0.03 -0.03 -0.04 1.46 1.50 3bsdA1 LYS 314 HG3 0.10 -0.04 -0.13 -0.04 1.46 1.35 3bsdA1 LYS 314 HD2 0.05 -0.01 -0.05 -0.04 1.69 1.63 3bsdA1 LYS 314 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.58 3bsdA1 LYS 314 HE2 0.05 -0.01 -0.08 -0.04 2.99 2.90 3bsdA1 LYS 314 HE3 0.05 0.01 -0.07 -0.04 2.99 2.94 3bsdA1 VAL 315 H 0.39 0.64 0.31 -0.55 8.24 9.03 3bsdA1 VAL 315 HA 0.07 0.28 1.09 -0.75 4.13 4.81 3bsdA1 VAL 315 HB 0.30 -0.07 0.10 -0.04 2.12 2.41 3bsdA1 VAL 315 HG13 -0.08 0.00 -0.14 -0.04 0.97 0.71 3bsdA1 VAL 315 HG23 0.08 0.00 -0.14 -0.04 0.95 0.85 3bsdA1 VAL 316 H 0.02 0.78 0.39 -0.55 8.24 8.88 3bsdA1 VAL 316 HA 0.05 0.30 1.14 -0.75 4.13 4.86 3bsdA1 VAL 316 HB -0.01 -0.10 0.26 -0.04 2.12 2.23 3bsdA1 VAL 316 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.88 3bsdA1 VAL 316 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.85 3bsdA1 LEU 317 H 0.05 0.55 0.21 -0.55 8.37 8.64 3bsdA1 LEU 317 HA -0.24 0.07 0.63 -0.75 4.35 4.05 3bsdA1 LEU 317 HB2 0.08 0.03 0.07 -0.04 1.64 1.77 3bsdA1 LEU 317 HB3 -0.08 0.01 -0.01 -0.04 1.64 1.53 3bsdA1 LEU 317 HG -0.06 0.03 -0.07 -0.04 1.64 1.50 3bsdA1 LEU 317 HD13 0.01 0.02 -0.40 -0.04 0.93 0.51 3bsdA1 LEU 317 HD23 -0.69 -0.01 -0.18 -0.04 0.89 -0.04 3bsdA1 PRO 318 HA -0.01 0.09 0.52 -0.51 4.44 4.53 3bsdA1 PRO 318 HB2 0.02 -0.03 -0.07 -0.04 2.28 2.16 3bsdA1 PRO 318 HB3 -0.04 -0.04 0.07 -0.04 2.02 1.97 3bsdA1 PRO 318 HG2 -0.73 -0.00 -0.09 -0.04 2.03 1.17 3bsdA1 PRO 318 HG3 -0.23 0.27 -0.45 -0.04 2.03 1.58 3bsdA1 PRO 318 HD2 -0.55 0.01 0.06 -0.04 3.68 3.16 3bsdA1 PRO 318 HD3 -0.39 0.14 0.12 -0.04 3.65 3.48 3bsdA1 LYS 319 H 0.09 0.10 0.14 -0.55 8.42 8.20 3bsdA1 LYS 319 HA 0.08 0.04 0.25 -0.75 4.32 3.94 3bsdA1 LYS 319 HB2 0.06 -0.02 0.20 -0.04 1.87 2.07 3bsdA1 LYS 319 HB3 0.05 0.03 0.02 -0.04 1.79 1.84 3bsdA1 LYS 319 HG2 0.02 0.00 0.05 -0.04 1.46 1.49 3bsdA1 LYS 319 HG3 0.03 0.02 0.07 -0.04 1.46 1.55 3bsdA1 LYS 319 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 3bsdA1 LYS 319 HD3 0.02 -0.01 0.06 -0.04 1.68 1.72 3bsdA1 LYS 319 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 3bsdA1 LYS 319 HE3 0.03 0.00 0.03 -0.04 2.99 3.00 3bsdA1 GLY 320 H 0.09 0.17 0.16 -0.55 8.43 8.30 3bsdA1 GLY 320 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 3bsdA1 GLY 320 HA3 0.01 0.14 0.77 -0.51 4.01 4.42 3bsdA1 TYR 321 H 0.34 0.36 -0.27 -0.55 8.29 8.17 3bsdA1 TYR 321 HA 0.10 0.05 0.41 -0.75 4.56 4.37 3bsdA1 TYR 321 HB2 0.07 0.19 -0.03 -0.04 3.06 3.24 3bsdA1 TYR 321 HB3 0.19 -0.00 -0.23 -0.04 2.98 2.91 3bsdA1 TYR 321 HD2 0.22 0.03 -0.43 -0.04 7.15 6.92 3bsdA1 TYR 321 HE2 0.07 -0.00 -0.05 -0.04 6.85 6.82 3bsdA1 LYS 322 H 0.19 0.81 0.35 -0.55 8.42 9.21 3bsdA1 LYS 322 HA 0.22 0.13 0.84 -0.75 4.32 4.76 3bsdA1 LYS 322 HB2 0.10 -0.00 0.08 -0.04 1.87 2.01 3bsdA1 LYS 322 HB3 0.14 0.07 0.02 -0.04 1.79 1.98 3bsdA1 LYS 322 HG2 0.08 0.09 -0.26 -0.04 1.46 1.33 3bsdA1 LYS 322 HG3 0.07 -0.04 -0.02 -0.04 1.46 1.43 3bsdA1 LYS 322 HD2 0.13 -0.00 0.01 -0.04 1.69 1.79 3bsdA1 LYS 322 HD3 0.13 0.08 -0.07 -0.04 1.68 1.78 3bsdA1 LYS 322 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.91 3bsdA1 LYS 322 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 3bsdA1 ILE 323 H 0.02 0.15 0.11 -0.55 8.25 7.98 3bsdA1 ILE 323 HA 0.10 0.11 0.88 -0.75 4.18 4.51 3bsdA1 ILE 323 HB -0.25 -0.03 0.09 -0.04 1.89 1.67 3bsdA1 ILE 323 HG12 -0.22 0.04 -0.07 -0.04 1.49 1.20 3bsdA1 ILE 323 HG13 -1.20 -0.02 -0.03 -0.04 1.21 -0.07 3bsdA1 ILE 323 HG23 0.15 0.05 -0.23 -0.04 0.93 0.86 3bsdA1 ILE 323 HD13 -0.36 -0.00 -0.06 -0.04 0.88 0.42 3bsdA1 ARG 324 H 0.15 0.37 0.31 -0.55 8.46 8.74 3bsdA1 ARG 324 HA 0.12 0.14 0.76 -0.75 4.34 4.61 3bsdA1 ARG 324 HB2 0.10 0.00 -0.09 -0.04 1.90 1.87 3bsdA1 ARG 324 HB3 0.08 -0.00 0.01 -0.04 1.80 1.85 3bsdA1 ARG 324 HG2 0.10 -0.06 -0.05 -0.04 1.67 1.61 3bsdA1 ARG 324 HG3 0.05 0.00 -0.13 -0.04 1.67 1.55 3bsdA1 ARG 324 HD2 0.06 0.00 -0.04 -0.04 3.22 3.20 3bsdA1 ARG 324 HD3 0.08 0.05 -0.21 -0.04 3.22 3.10 3bsdA1 TYR 325 H 0.20 0.45 0.21 -0.55 8.29 8.59 3bsdA1 TYR 325 HA 0.08 0.11 0.52 -0.75 4.56 4.51 3bsdA1 TYR 325 HB2 0.04 0.11 -0.18 -0.04 3.06 2.99 3bsdA1 TYR 325 HB3 0.05 -0.08 -0.05 -0.04 2.98 2.85 3bsdA1 TYR 325 HD2 0.03 -0.01 -0.14 -0.04 7.15 7.00 3bsdA1 TYR 325 HE2 0.03 -0.03 -0.08 -0.04 6.85 6.73 3bsdA1 ALA 326 H -0.42 0.33 0.07 -0.55 8.40 7.83 3bsdA1 ALA 326 HA 0.03 0.41 0.95 -0.75 4.34 4.97 3bsdA1 ALA 326 HB3 0.40 0.00 -0.01 -0.04 1.41 1.76 3bsdA1 ALA 327 H -0.02 0.66 0.24 -0.55 8.40 8.73 3bsdA1 ALA 327 HA -0.20 0.00 0.33 -0.75 4.34 3.71 3bsdA1 ALA 327 HB3 0.09 -0.07 0.22 -0.04 1.41 1.60 3bsdA1 PRO 328 HA -0.06 0.00 0.64 -0.51 4.44 4.51 3bsdA1 PRO 328 HB2 -0.33 0.02 -0.05 -0.04 2.28 1.88 3bsdA1 PRO 328 HB3 -0.06 -0.07 -0.21 -0.04 2.02 1.64 3bsdA1 PRO 328 HG2 -1.00 0.04 0.03 -0.04 2.03 1.07 3bsdA1 PRO 328 HG3 -0.23 0.07 0.03 -0.04 2.03 1.86 3bsdA1 PRO 328 HD2 -0.40 0.01 0.18 -0.04 3.68 3.43 3bsdA1 PRO 328 HD3 -0.18 0.19 0.17 -0.04 3.65 3.79 3bsdA1 GLN 329 H -0.05 0.05 0.09 -0.55 8.47 8.01 3bsdA1 GLN 329 HA -0.05 0.12 0.44 -0.75 4.36 4.11 3bsdA1 GLN 329 HB2 -0.30 0.09 -0.05 -0.04 2.15 1.85 3bsdA1 GLN 329 HB3 -0.39 -0.02 0.14 -0.04 2.02 1.70 3bsdA1 GLN 329 HG2 -0.15 0.09 0.12 -0.04 2.40 2.42 3bsdA1 GLN 329 HG3 -0.10 -0.09 0.19 -0.04 2.39 2.35 3bsdA1 GLN 329 HE21 -0.08 -0.04 0.04 -0.04 6.97 6.86 3bsdA1 GLN 329 HE22 -0.09 0.03 0.06 -0.04 7.69 7.65 3bsdA1 TYR 330 H -0.94 0.10 0.11 -0.55 8.29 7.00 3bsdA1 TYR 330 HA -1.46 0.02 0.49 -0.75 4.56 2.86 3bsdA1 TYR 330 HB2 -1.08 0.10 0.06 -0.04 3.06 2.10 3bsdA1 TYR 330 HB3 -2.89 -0.01 -0.06 -0.04 2.98 -0.03 3bsdA1 TYR 330 HD2 -0.30 -0.00 -0.22 -0.04 7.15 6.59 3bsdA1 TYR 330 HE2 -0.05 -0.00 -0.13 -0.04 6.85 6.62 3bsdA1 ARG 331 H -0.23 0.59 0.62 -0.55 8.46 8.89 3bsdA1 ARG 331 HA -0.09 0.12 0.77 -0.75 4.34 4.39 3bsdA1 ARG 331 HB2 -0.02 -0.14 0.22 -0.04 1.90 1.92 3bsdA1 ARG 331 HB3 -0.03 0.02 0.10 -0.04 1.80 1.85 3bsdA1 ARG 331 HG2 -0.02 0.00 0.01 -0.04 1.67 1.63 3bsdA1 ARG 331 HG3 -0.01 0.00 0.09 -0.04 1.67 1.71 3bsdA1 ARG 331 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 3bsdA1 ARG 331 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 3bsdA1 SER 332 H -0.06 0.34 0.30 -0.55 8.46 8.48 3bsdA1 SER 332 HA 0.01 0.19 0.77 -0.75 4.49 4.71 3bsdA1 SER 332 HB2 -0.07 0.03 0.10 -0.04 3.95 3.97 3bsdA1 SER 332 HB3 -0.03 0.08 -0.15 -0.04 3.93 3.79 3bsdA1 GLN 333 H -0.13 0.34 0.26 -0.55 8.47 8.39 3bsdA1 GLN 333 HA -0.49 0.42 0.76 -0.75 4.36 4.30 3bsdA1 GLN 333 HB2 -1.25 0.11 0.05 -0.04 2.15 1.02 3bsdA1 GLN 333 HB3 -0.62 -0.05 -0.17 -0.04 2.02 1.14 3bsdA1 GLN 333 HG2 -0.15 -0.05 -0.04 -0.04 2.40 2.11 3bsdA1 GLN 333 HG3 -0.25 -0.03 -0.45 -0.04 2.39 1.62 3bsdA1 GLN 333 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 3bsdA1 GLN 333 HE22 -0.08 -0.03 -0.04 -0.04 7.69 7.50 3bsdA1 ASN 334 H -0.34 0.68 0.06 -0.55 8.53 8.38 3bsdA1 ASN 334 HA -0.13 0.04 0.66 -0.75 4.76 4.59 3bsdA1 ASN 334 HB2 -0.10 0.04 -0.17 -0.04 2.88 2.60 3bsdA1 ASN 334 HB3 -0.11 -0.02 0.11 -0.04 2.79 2.74 3bsdA1 ASN 334 HD21 -0.04 -0.01 -0.00 -0.04 7.03 6.94 3bsdA1 ASN 334 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.63 3bsdA1 LEU 335 H -0.11 0.13 0.10 -0.55 8.37 7.95 3bsdA1 LEU 335 HA -0.08 0.07 0.33 -0.75 4.35 3.91 3bsdA1 LEU 335 HB2 -0.06 0.04 0.14 -0.04 1.64 1.72 3bsdA1 LEU 335 HB3 -0.04 0.02 0.22 -0.04 1.64 1.80 3bsdA1 LEU 335 HG -0.05 -0.05 0.05 -0.04 1.64 1.55 3bsdA1 LEU 335 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.87 3bsdA1 LEU 335 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 3bsdA1 GLU 336 H -0.05 0.11 0.24 -0.55 8.60 8.35 3bsdA1 GLU 336 HA 0.00 0.22 0.43 -0.75 4.29 4.19 3bsdA1 GLU 336 HB2 0.02 0.03 0.08 -0.04 2.09 2.19 3bsdA1 GLU 336 HB3 0.09 -0.02 0.15 -0.04 1.99 2.17 3bsdA1 GLU 336 HG2 0.10 0.12 -0.09 -0.04 2.34 2.43 3bsdA1 GLU 336 HG3 0.08 0.14 -0.08 -0.04 2.34 2.44 3bsdA1 GLU 337 H -0.15 0.51 -0.16 -0.55 8.60 8.25 3bsdA1 GLU 337 HA 0.02 0.32 1.23 -0.75 4.29 5.10 3bsdA1 GLU 337 HB2 -0.04 -0.07 0.09 -0.04 2.09 2.02 3bsdA1 GLU 337 HB3 -0.09 -0.03 0.11 -0.04 1.99 1.94 3bsdA1 GLU 337 HG2 0.01 0.11 -0.17 -0.04 2.34 2.25 3bsdA1 GLU 337 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.22 3bsdA1 TYR 338 H 0.18 0.83 0.42 -0.55 8.29 9.17 3bsdA1 TYR 338 HA -0.38 0.27 1.04 -0.75 4.56 4.73 3bsdA1 TYR 338 HB2 -0.02 -0.00 0.18 -0.04 3.06 3.17 3bsdA1 TYR 338 HB3 -0.91 -0.03 0.05 -0.04 2.98 2.05 3bsdA1 TYR 338 HD2 -1.21 0.09 -0.06 -0.04 7.15 5.94 3bsdA1 TYR 338 HE2 -0.29 0.04 -0.03 -0.04 6.85 6.53 3bsdA1 ARG 339 H -0.26 0.53 0.32 -0.55 8.46 8.50 3bsdA1 ARG 339 HA 0.22 0.42 1.22 -0.75 4.34 5.45 3bsdA1 ARG 339 HB2 -0.02 -0.11 0.03 -0.04 1.90 1.76 3bsdA1 ARG 339 HB3 0.07 0.06 0.00 -0.04 1.80 1.89 3bsdA1 ARG 339 HG2 0.03 0.09 -0.37 -0.04 1.67 1.38 3bsdA1 ARG 339 HG3 -0.05 -0.01 -0.31 -0.04 1.67 1.26 3bsdA1 ARG 339 HD2 0.00 -0.03 -0.12 -0.04 3.22 3.03 3bsdA1 ARG 339 HD3 0.04 0.02 -0.11 -0.04 3.22 3.13 3bsdA1 TRP 340 H 0.46 0.85 0.42 -0.55 7.97 9.14 3bsdA1 TRP 340 HA -0.04 -0.02 1.03 -0.75 4.62 4.83 3bsdA1 TRP 340 HB2 -0.69 -0.06 0.20 -0.04 3.23 2.64 3bsdA1 TRP 340 HB3 -0.91 0.02 -0.07 -0.04 3.23 2.22 3bsdA1 TRP 340 HD1 -0.26 0.03 -0.34 -0.04 7.22 6.61 3bsdA1 TRP 340 HE1 0.03 0.36 -0.17 -0.04 10.20 10.37 3bsdA1 TRP 340 HE3 -0.02 0.20 -0.11 -0.04 7.59 7.62 3bsdA1 TRP 340 HZ2 0.15 0.01 -0.07 -0.04 7.44 7.49 3bsdA1 TRP 340 HZ3 0.02 -0.01 -0.13 -0.04 7.13 6.97 3bsdA1 TRP 340 HH2 -0.12 0.01 -0.08 -0.04 7.19 6.96 3bsdA1 SER 341 H 0.11 0.26 0.23 -0.55 8.46 8.51 3bsdA1 SER 341 HA 0.32 0.24 0.79 -0.75 4.49 5.10 3bsdA1 SER 341 HB2 0.11 -0.05 -0.28 -0.04 3.95 3.69 3bsdA1 SER 341 HB3 0.10 -0.02 -0.04 -0.04 3.93 3.93 3bsdA1 GLY 342 H 0.21 0.22 0.20 -0.55 8.43 8.52 3bsdA1 GLY 342 HA2 0.12 0.07 0.43 -0.51 4.01 4.12 3bsdA1 GLY 342 HA3 0.09 0.04 0.43 -0.51 4.01 4.06 3bsdA1 GLY 343 H 0.06 0.13 0.21 -0.55 8.43 8.28 3bsdA1 GLY 343 HA2 0.04 0.08 0.40 -0.51 4.01 4.01 3bsdA1 GLY 343 HA3 0.05 0.07 0.49 -0.51 4.01 4.11 3bsdA1 ALA 344 H 0.05 0.19 0.24 -0.55 8.40 8.33 3bsdA1 ALA 344 HA 0.04 0.04 0.40 -0.75 4.34 4.07 3bsdA1 ALA 344 HB3 0.02 0.04 0.17 -0.04 1.41 1.60 3bsdA1 TYR 345 H 0.20 0.31 -0.15 -0.55 8.29 8.10 3bsdA1 TYR 345 HA 0.03 0.10 0.63 -0.75 4.56 4.57 3bsdA1 TYR 345 HB2 0.16 0.07 -0.05 -0.04 3.06 3.21 3bsdA1 TYR 345 HB3 0.17 0.11 -0.14 -0.04 2.98 3.08 3bsdA1 TYR 345 HD2 -0.18 0.01 -0.22 -0.04 7.15 6.72 3bsdA1 TYR 345 HE2 0.22 0.01 -0.25 -0.04 6.85 6.79 3bsdA1 ALA 346 H 0.14 0.48 -0.34 -0.55 8.40 8.13 3bsdA1 ALA 346 HA -0.05 0.05 0.45 -0.75 4.34 4.04 3bsdA1 ALA 346 HB3 0.07 0.01 0.09 -0.04 1.41 1.53 3bsdA1 ARG 347 H 0.03 0.37 -0.31 -0.55 8.46 8.00 3bsdA1 ARG 347 HA -0.02 0.05 0.47 -0.75 4.34 4.09 3bsdA1 ARG 347 HB2 0.03 0.03 0.08 -0.04 1.90 2.00 3bsdA1 ARG 347 HB3 0.01 0.03 -0.06 -0.04 1.80 1.74 3bsdA1 ARG 347 HG2 -0.02 0.01 0.02 -0.04 1.67 1.64 3bsdA1 ARG 347 HG3 -0.00 -0.01 -0.04 -0.04 1.67 1.58 3bsdA1 ARG 347 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 3bsdA1 ARG 347 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 3bsdA1 TRP 348 H 0.14 0.52 -0.12 -0.55 7.97 7.96 3bsdA1 TRP 348 HA -0.09 0.00 0.52 -0.75 4.62 4.30 3bsdA1 TRP 348 HB2 -0.15 0.03 0.14 -0.04 3.23 3.21 3bsdA1 TRP 348 HB3 -0.28 0.09 0.15 -0.04 3.23 3.15 3bsdA1 TRP 348 HD1 -0.07 -0.06 -0.10 -0.04 7.22 6.94 3bsdA1 TRP 348 HE1 0.11 0.54 -0.14 -0.04 10.20 10.67 3bsdA1 TRP 348 HE3 -0.34 0.04 -0.17 -0.04 7.59 7.08 3bsdA1 TRP 348 HZ2 0.04 0.04 -0.05 -0.04 7.44 7.43 3bsdA1 TRP 348 HZ3 0.14 -0.03 -0.12 -0.04 7.13 7.09 3bsdA1 TRP 348 HH2 0.12 0.01 -0.07 -0.04 7.19 7.21 3bsdA1 VAL 349 H -0.13 0.41 -0.36 -0.55 8.24 7.61 3bsdA1 VAL 349 HA -0.50 0.04 0.23 -0.75 4.13 3.14 3bsdA1 VAL 349 HB -0.12 0.03 0.10 -0.04 2.12 2.09 3bsdA1 VAL 349 HG13 0.04 -0.01 -0.20 -0.04 0.97 0.76 3bsdA1 VAL 349 HG23 -0.37 0.05 -0.09 -0.04 0.95 0.49 3bsdA1 GLU 350 H -0.04 0.60 -0.01 -0.55 8.60 8.59 3bsdA1 GLU 350 HA 0.22 0.04 0.44 -0.75 4.29 4.24 3bsdA1 GLU 350 HB2 -0.08 -0.01 0.13 -0.04 2.09 2.09 3bsdA1 GLU 350 HB3 -0.06 0.03 0.15 -0.04 1.99 2.07 3bsdA1 GLU 350 HG2 -0.14 0.02 -0.21 -0.04 2.34 1.97 3bsdA1 GLU 350 HG3 -0.58 0.03 0.02 -0.04 2.34 1.77 3bsdA1 HIS 351 H -0.02 0.54 -0.21 -0.55 8.41 8.18 3bsdA1 HIS 351 HA -0.12 -0.03 0.36 -0.75 4.63 4.09 3bsdA1 HIS 351 HB2 -0.11 0.05 0.12 -0.04 3.26 3.28 3bsdA1 HIS 351 HB3 -0.34 0.24 0.20 -0.04 3.20 3.25 3bsdA1 HIS 351 HD2 -0.26 0.20 -0.23 -0.04 6.97 6.63 3bsdA1 HIS 351 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.72 3bsdA1 VAL 352 H -0.55 0.67 -0.02 -0.55 8.24 7.78 3bsdA1 VAL 352 HA -0.42 0.26 0.61 -0.75 4.13 3.83 3bsdA1 VAL 352 HB -0.59 -0.04 -0.01 -0.04 2.12 1.45 3bsdA1 VAL 352 HG13 -0.93 0.03 -0.05 -0.04 0.97 -0.01 3bsdA1 VAL 352 HG23 -1.00 0.05 -0.01 -0.04 0.95 -0.06 3bsdA1 CYS 353 H -0.23 0.57 -0.14 -0.55 8.50 8.16 3bsdA1 CYS 353 HA -0.18 -0.00 0.45 -0.75 4.58 4.09 3bsdA1 CYS 353 HB2 0.07 0.18 0.13 -0.04 2.97 3.31 3bsdA1 CYS 353 HB3 -0.07 -0.03 0.01 -0.04 2.97 2.84 3bsdA1 LYS 354 H -0.10 0.20 -0.48 -0.55 8.42 7.49 3bsdA1 LYS 354 HA -0.04 0.11 0.51 -0.75 4.32 4.15 3bsdA1 LYS 354 HB2 -0.07 0.04 0.06 -0.04 1.87 1.86 3bsdA1 LYS 354 HB3 -0.07 -0.09 0.01 -0.04 1.79 1.61 3bsdA1 LYS 354 HG2 0.09 0.19 -0.10 -0.04 1.46 1.60 3bsdA1 LYS 354 HG3 0.23 0.03 -0.09 -0.04 1.46 1.59 3bsdA1 LYS 354 HD2 -0.07 -0.06 -0.11 -0.04 1.69 1.41 3bsdA1 LYS 354 HD3 -0.05 -0.07 -0.05 -0.04 1.68 1.47 3bsdA1 LYS 354 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3bsdA1 LYS 354 HE3 0.09 0.14 0.00 -0.04 2.99 3.19 3bsdA1 GLY 355 H -0.17 0.18 -0.14 -0.55 8.43 7.76 3bsdA1 GLY 355 HA2 -0.09 0.22 0.29 -0.51 4.01 3.92 3bsdA1 GLY 355 HA3 -0.11 0.12 0.92 -0.51 4.01 4.44 3bsdA1 GLY 356 H -0.42 0.64 0.26 -0.55 8.43 8.36 3bsdA1 GLY 356 HA2 -0.34 0.00 0.35 -0.51 4.01 3.51 3bsdA1 GLY 356 HA3 -1.49 -0.05 0.18 -0.51 4.01 2.13 3bsdA1 VAL 357 H 0.04 0.07 0.08 -0.55 8.24 7.88 3bsdA1 VAL 357 HA 0.02 0.29 0.83 -0.75 4.13 4.51 3bsdA1 VAL 357 HB 0.08 -0.00 0.11 -0.04 2.12 2.27 3bsdA1 VAL 357 HG13 0.01 0.04 -0.15 -0.04 0.97 0.83 3bsdA1 VAL 357 HG23 0.10 -0.03 -0.07 -0.04 0.95 0.91 3bsdA1 GLY 358 H 0.66 0.02 -0.14 -0.55 8.43 8.42 3bsdA1 GLY 358 HA2 0.19 -0.03 0.40 -0.51 4.01 4.06 3bsdA1 GLY 358 HA3 0.18 0.02 0.23 -0.51 4.01 3.93 3bsdA1 GLN 359 H 0.14 0.03 0.16 -0.55 8.47 8.25 3bsdA1 GLN 359 HA 0.19 0.11 0.45 -0.75 4.36 4.36 3bsdA1 GLN 359 HB2 0.07 0.05 0.10 -0.04 2.15 2.33 3bsdA1 GLN 359 HB3 0.08 -0.06 0.10 -0.04 2.02 2.10 3bsdA1 GLN 359 HG2 0.06 -0.10 -0.40 -0.04 2.40 1.93 3bsdA1 GLN 359 HG3 0.05 0.06 -0.08 -0.04 2.39 2.37 3bsdA1 GLN 359 HE21 0.02 0.03 -0.06 -0.04 6.97 6.91 3bsdA1 GLN 359 HE22 0.01 0.04 -0.07 -0.04 7.69 7.62 3bsdA1 PHE 360 H 0.08 0.28 0.15 -0.55 8.34 8.29 3bsdA1 PHE 360 HA -0.36 0.06 0.71 -0.75 4.62 4.27 3bsdA1 PHE 360 HB2 -1.84 0.03 0.03 -0.04 3.15 1.33 3bsdA1 PHE 360 HB3 -1.29 0.04 0.12 -0.04 3.06 1.89 3bsdA1 PHE 360 HD2 -1.39 -0.06 -0.07 -0.04 7.28 5.71 3bsdA1 PHE 360 HE2 -0.44 0.01 -0.13 -0.04 7.38 6.78 3bsdA1 PHE 360 HZ -1.91 -0.04 -0.13 -0.04 7.32 5.20 3bsdA1 GLU 361 H 0.12 0.07 0.12 -0.55 8.60 8.37 3bsdA1 GLU 361 HA -0.17 0.28 0.83 -0.75 4.29 4.48 3bsdA1 GLU 361 HB2 0.08 0.00 -0.15 -0.04 2.09 1.99 3bsdA1 GLU 361 HB3 0.21 -0.07 -0.04 -0.04 1.99 2.06 3bsdA1 GLU 361 HG2 0.11 -0.00 -0.32 -0.04 2.34 2.09 3bsdA1 GLU 361 HG3 0.02 0.09 -0.07 -0.04 2.34 2.33 3bsdA1 ILE 362 H -0.16 0.30 0.18 -0.55 8.25 8.02 3bsdA1 ILE 362 HA 0.06 0.32 1.06 -0.75 4.18 4.87 3bsdA1 ILE 362 HB -0.18 -0.06 0.16 -0.04 1.89 1.77 3bsdA1 ILE 362 HG12 0.13 0.03 -0.02 -0.04 1.49 1.59 3bsdA1 ILE 362 HG13 -0.59 -0.08 -0.48 -0.04 1.21 0.02 3bsdA1 ILE 362 HG23 0.09 0.00 -0.10 -0.04 0.93 0.88 3bsdA1 ILE 362 HD13 -0.74 0.00 -0.10 -0.04 0.88 0.01 3bsdA1 LEU 363 H 0.17 0.72 0.33 -0.55 8.37 9.04 3bsdA1 LEU 363 HA 0.06 0.41 1.11 -0.75 4.35 5.18 3bsdA1 LEU 363 HB2 0.16 -0.11 0.09 -0.04 1.64 1.74 3bsdA1 LEU 363 HB3 0.04 0.00 0.02 -0.04 1.64 1.66 3bsdA1 LEU 363 HG 0.13 -0.09 -0.26 -0.04 1.64 1.38 3bsdA1 LEU 363 HD13 0.04 -0.00 -0.11 -0.04 0.93 0.82 3bsdA1 LEU 363 HD23 -0.00 0.03 -0.15 -0.04 0.89 0.73 3bsdA1 TYR 364 H -0.15 0.72 0.43 -0.55 8.29 8.73 3bsdA1 TYR 364 HA 0.06 -0.06 1.02 -0.75 4.56 4.82 3bsdA1 TYR 364 HB2 0.05 0.12 -0.15 -0.04 3.06 3.04 3bsdA1 TYR 364 HB3 -0.01 -0.02 -0.33 -0.04 2.98 2.57 3bsdA1 TYR 364 HD2 0.12 -0.01 -0.33 -0.04 7.15 6.89 3bsdA1 TYR 364 HE2 -0.29 0.02 -0.26 -0.04 6.85 6.28 3bsdA1 ALA 365 H 0.20 0.68 0.37 -0.55 8.40 9.12 3bsdA1 ALA 365 HA 0.14 0.15 0.61 -0.75 4.34 4.49 3bsdA1 ALA 365 HB3 -0.00 -0.00 -0.05 -0.04 1.41 1.31 3bsdA1 GLN 366 H -0.21 0.21 0.06 -0.55 8.47 7.98 3bsdA1 GLN 366 HA -0.25 0.27 0.60 -0.75 4.36 4.23 3bsdA1 GLN 366 HB2 -0.38 0.06 -0.00 -0.04 2.15 1.78 3bsdA1 GLN 366 HB3 -1.33 -0.01 -0.04 -0.04 2.02 0.60 3bsdA1 GLN 366 HG2 -0.21 0.01 0.09 -0.04 2.40 2.25 3bsdA1 GLN 366 HG3 -0.17 0.01 0.04 -0.04 2.39 2.23 3bsdA1 GLN 366 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.90 3bsdA1 GLN 366 HE22 -0.05 0.01 0.02 -0.04 7.69 7.63