============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TYR 7 0.840 54.499 46.505 74.397 -99.200 -91.000 PHE 12 1.000 44.676 55.122 76.266 -99.200 -91.000 TYR 18 0.840 45.012 67.103 60.861 -99.200 -91.000 TYR 36 0.840 35.009 69.514 51.818 -99.200 -91.000 PHE 45 1.000 39.411 72.325 68.849 -99.200 -91.000 TYR 47 0.840 46.360 68.270 67.601 -99.200 -91.000 TRP 49 1.040 47.919 66.614 56.539 -99.200 -91.000 TRP6 49 1.020 45.831 67.633 56.078 -99.200 -91.000 PHE 51 1.000 50.266 66.922 53.502 -99.200 -91.000 PHE 57 1.000 54.916 64.623 48.871 -99.200 -91.000 PHE 61 1.000 51.316 67.097 46.306 -99.200 -91.000 PHE 75 1.000 55.383 68.954 51.876 -99.200 -91.000 HIS 82 0.900 59.589 50.964 55.660 -99.200 -91.000 TRP 83 1.040 55.771 51.780 46.723 -99.200 -91.000 TRP6 83 1.020 53.765 52.575 47.682 -99.200 -91.000 TYR 85 0.840 56.662 43.001 43.429 -99.200 -91.000 TRP 88 1.040 58.485 36.896 51.803 -99.200 -91.000 TRP6 88 1.020 59.451 38.530 53.221 -99.200 -91.000 TYR 105 0.840 40.588 41.210 42.301 -99.200 -91.000 TYR 107 0.840 41.899 50.432 43.003 -99.200 -91.000 TYR 113 0.840 44.269 49.270 45.927 -99.200 -91.000 HIS 115 0.900 54.884 47.244 45.480 -99.200 -91.000 TYR 119 0.840 54.142 53.388 53.602 -99.200 -91.000 PHE 123 1.000 56.924 47.818 55.614 -99.200 -91.000 PHE 124 1.000 49.983 54.293 59.263 -99.200 -91.000 TRP 125 1.040 52.484 50.521 61.417 -99.200 -91.000 TRP6 125 1.020 54.175 49.347 62.582 -99.200 -91.000 HIS 127 0.900 58.320 58.515 56.642 -99.200 -91.000 TYR 133 0.840 53.873 63.711 65.111 -99.200 -91.000 TRP 135 1.040 47.105 60.151 70.631 -99.200 -91.000 TRP6 135 1.020 45.378 58.679 71.292 -99.200 -91.000 TYR 136 0.840 46.924 56.416 62.412 -99.200 -91.000 TRP 137 1.040 41.581 62.790 60.873 -99.200 -91.000 TRP6 137 1.020 40.366 64.416 62.091 -99.200 -91.000 TYR 146 0.840 29.184 65.000 53.463 -99.200 -91.000 TYR 151 0.840 34.834 66.144 69.469 -99.200 -91.000 PHE 154 1.000 44.780 64.032 66.258 -99.200 -91.000 TRP 156 1.040 35.898 62.374 73.133 -99.200 -91.000 TRP6 156 1.020 35.777 60.158 72.304 -99.200 -91.000 TYR 164 0.840 40.797 51.277 63.814 -99.200 -91.000 PHE 166 1.000 34.250 52.242 63.119 -99.200 -91.000 HIS 171 0.900 28.867 43.374 55.040 -99.200 -91.000 TYR 173 0.840 33.855 44.723 46.257 -99.200 -91.000 TRP 181 1.040 38.218 34.022 59.585 -99.200 -91.000 TRP6 181 1.020 38.041 35.946 60.973 -99.200 -91.000 PHE 187 1.000 49.529 36.477 64.969 -99.200 -91.000 TYR 194 0.840 50.882 38.482 70.480 -99.200 -91.000 PHE 203 1.000 33.009 45.276 62.471 -99.200 -91.000 TYR 212 0.840 36.653 39.164 57.523 -99.200 -91.000 HIS 216 0.900 36.412 46.179 54.967 -99.200 -91.000 PHE 217 1.000 36.360 48.443 62.911 -99.200 -91.000 TRP 218 1.040 36.301 52.223 52.830 -99.200 -91.000 TRP6 218 1.020 35.201 54.011 51.724 -99.200 -91.000 PHE 221 1.000 37.312 59.592 60.011 -99.200 -91.000 TRP 229 1.040 48.278 51.015 63.452 -99.200 -91.000 TRP6 229 1.020 46.613 49.316 63.425 -99.200 -91.000 TYR 234 0.840 49.305 45.748 62.777 -99.200 -91.000 TYR 237 0.840 47.003 40.068 61.655 -99.200 -91.000 PHE 238 1.000 53.422 44.081 57.495 -99.200 -91.000 HIS 243 0.900 58.202 36.399 56.430 -99.200 -91.000 PHE 247 1.000 49.743 42.898 53.117 -99.200 -91.000 PHE 248 1.000 53.651 42.307 47.462 -99.200 -91.000 TYR 249 0.840 52.470 34.970 46.228 -99.200 -91.000 TRP 252 1.040 45.337 38.920 51.684 -99.200 -91.000 TRP6 252 1.020 46.890 37.810 53.094 -99.200 -91.000 HIS 258 0.900 45.476 49.667 59.139 -99.200 -91.000 PHE 265 1.000 46.084 41.044 67.059 -99.200 -91.000 HIS 272 0.900 33.952 56.917 69.707 -99.200 -91.000 TYR 273 0.840 29.631 55.288 63.789 -99.200 -91.000 PHE 274 1.000 35.850 59.816 66.515 -99.200 -91.000 TYR 279 0.840 35.723 60.280 55.453 -99.200 -91.000 HIS 280 0.900 31.465 61.085 49.392 -99.200 -91.000 HIS 281 0.900 38.027 57.557 50.036 -99.200 -91.000 TYR 284 0.840 30.393 52.577 50.053 -99.200 -91.000 TYR 294 0.840 22.333 67.657 59.166 -99.200 -91.000 PHE 307 1.000 27.768 51.807 52.948 -99.200 -91.000 PHE 309 1.000 22.844 52.119 62.129 -99.200 -91.000 TYR 312 0.840 28.758 45.309 50.030 -99.200 -91.000 TYR 318 0.840 31.368 49.693 66.221 -99.200 -91.000 TYR 319 0.840 25.530 51.989 66.369 -99.200 -91.000 TRP 330 1.040 17.637 49.487 63.381 -99.200 -91.000 TRP6 330 1.020 18.184 47.564 62.105 -99.200 -91.000 PHE 333 1.000 19.596 55.529 57.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4nB1 THR 103 HA 0.00 -0.10 0.22 -0.75 4.39 3.76 1s4nB1 LYS 104 H 0.02 0.07 0.09 -0.55 8.42 8.04 1s4nB1 LYS 104 HA -0.02 0.03 0.53 -0.75 4.32 4.11 1s4nB1 LYS 104 HB2 -0.05 -0.01 0.12 -0.04 1.87 1.89 1s4nB1 LYS 104 HB3 0.06 -0.02 0.08 -0.04 1.79 1.88 1s4nB1 LYS 104 HG2 -0.26 0.08 -0.11 -0.04 1.46 1.13 1s4nB1 LYS 104 HG3 -0.19 -0.02 0.04 -0.04 1.46 1.25 1s4nB1 LYS 104 HD2 -0.25 -0.02 -0.01 -0.04 1.69 1.37 1s4nB1 LYS 104 HD3 -0.46 -0.02 -0.04 -0.04 1.68 1.12 1s4nB1 LYS 104 HE2 -1.69 -0.00 -0.21 -0.04 2.99 1.05 1s4nB1 LYS 104 HE3 -0.48 0.05 -0.11 -0.04 2.99 2.40 1s4nB1 THR 105 H 0.02 0.06 0.22 -0.55 8.28 8.03 1s4nB1 THR 105 HA 0.10 0.28 0.80 -0.75 4.39 4.82 1s4nB1 THR 105 HB 0.05 -0.00 0.19 -0.04 4.32 4.51 1s4nB1 THR 105 HG23 0.02 0.06 0.01 -0.04 1.22 1.28 1s4nB1 THR 106 H 0.08 0.27 0.19 -0.55 8.28 8.27 1s4nB1 THR 106 HA 0.04 0.05 0.46 -0.75 4.39 4.19 1s4nB1 THR 106 HB 0.02 0.05 0.22 -0.04 4.32 4.56 1s4nB1 THR 106 HG23 -0.08 0.01 -0.04 -0.04 1.22 1.08 1s4nB1 MET 107 H 0.03 0.13 -0.07 -0.55 8.47 8.01 1s4nB1 MET 107 HA -0.03 0.12 0.42 -0.75 4.52 4.27 1s4nB1 MET 107 HB2 0.02 -0.02 0.09 -0.04 2.15 2.20 1s4nB1 MET 107 HB3 0.02 0.04 0.04 -0.04 2.03 2.09 1s4nB1 MET 107 HG2 0.03 0.01 0.10 -0.04 2.63 2.73 1s4nB1 MET 107 HG3 0.04 0.03 0.07 -0.04 2.56 2.66 1s4nB1 MET 107 HE3 0.13 0.00 0.01 -0.04 2.10 2.20 1s4nB1 ASP 108 H 0.02 0.18 -0.36 -0.55 8.40 7.68 1s4nB1 ASP 108 HA -0.08 0.05 0.44 -0.75 4.63 4.27 1s4nB1 ASP 108 HB2 -0.11 0.20 0.13 -0.04 2.71 2.89 1s4nB1 ASP 108 HB3 -0.20 0.03 0.07 -0.04 2.70 2.56 1s4nB1 TYR 109 H 0.13 0.44 -0.36 -0.55 8.29 7.95 1s4nB1 TYR 109 HA -0.10 0.11 0.68 -0.75 4.56 4.50 1s4nB1 TYR 109 HB2 -0.13 0.18 0.16 -0.04 3.06 3.23 1s4nB1 TYR 109 HB3 -0.13 0.02 0.08 -0.04 2.98 2.91 1s4nB1 TYR 109 HD2 -0.06 0.11 0.02 -0.04 7.15 7.18 1s4nB1 TYR 109 HE2 -0.02 0.00 -0.11 -0.04 6.85 6.68 1s4nB1 ILE 110 H -0.11 0.26 -0.34 -0.55 8.25 7.51 1s4nB1 ILE 110 HA -0.32 0.19 0.92 -0.75 4.18 4.23 1s4nB1 ILE 110 HB -0.25 0.03 0.07 -0.04 1.89 1.70 1s4nB1 ILE 110 HG12 -0.29 -0.09 -0.40 -0.04 1.49 0.66 1s4nB1 ILE 110 HG13 -0.14 0.06 -0.27 -0.04 1.21 0.82 1s4nB1 ILE 110 HG23 -0.66 -0.02 -0.13 -0.04 0.93 0.08 1s4nB1 ILE 110 HD13 -0.19 -0.03 -0.13 -0.04 0.88 0.49 1s4nB1 THR 111 H -0.20 0.54 0.19 -0.55 8.28 8.27 1s4nB1 THR 111 HA -0.48 0.03 0.35 -0.75 4.39 3.54 1s4nB1 THR 111 HB 0.04 -0.01 0.02 -0.04 4.32 4.32 1s4nB1 THR 111 HG23 0.09 0.02 0.05 -0.04 1.22 1.34 1s4nB1 PRO 112 HA -0.05 0.07 0.43 -0.51 4.44 4.39 1s4nB1 PRO 112 HB2 -0.08 0.04 -0.06 -0.04 2.28 2.13 1s4nB1 PRO 112 HB3 -0.07 -0.04 0.06 -0.04 2.02 1.93 1s4nB1 PRO 112 HG2 -0.15 0.11 -0.18 -0.04 2.03 1.77 1s4nB1 PRO 112 HG3 -0.13 0.05 -0.02 -0.04 2.03 1.89 1s4nB1 PRO 112 HD2 -0.18 -0.06 -0.49 -0.04 3.68 2.91 1s4nB1 PRO 112 HD3 -0.12 0.07 -0.01 -0.04 3.65 3.55 1s4nB1 SER 113 H -0.29 0.43 -0.38 -0.55 8.46 7.67 1s4nB1 SER 113 HA -0.04 0.06 0.49 -0.75 4.49 4.24 1s4nB1 SER 113 HB2 -0.25 -0.11 0.14 -0.04 3.95 3.69 1s4nB1 SER 113 HB3 -0.28 -0.03 0.10 -0.04 3.93 3.67 1s4nB1 PHE 114 H -0.09 0.43 -0.49 -0.55 8.34 7.64 1s4nB1 PHE 114 HA 0.16 0.11 0.49 -0.75 4.62 4.64 1s4nB1 PHE 114 HB2 0.00 0.14 0.16 -0.04 3.15 3.41 1s4nB1 PHE 114 HB3 0.01 0.01 0.11 -0.04 3.06 3.15 1s4nB1 PHE 114 HD2 0.14 -0.01 -0.03 -0.04 7.28 7.34 1s4nB1 PHE 114 HE2 0.15 0.03 -0.14 -0.04 7.38 7.38 1s4nB1 PHE 114 HZ -0.01 -0.04 -0.46 -0.04 7.32 6.77 1s4nB1 LYS 120 HA 0.10 -0.09 0.23 -0.75 4.32 3.80 1s4nB1 LYS 120 HB2 0.04 -0.06 0.07 -0.04 1.87 1.88 1s4nB1 LYS 120 HB3 0.09 0.10 -0.08 -0.04 1.79 1.86 1s4nB1 LYS 120 HG2 0.17 -0.05 0.06 -0.04 1.46 1.60 1s4nB1 LYS 120 HG3 0.06 -0.06 0.06 -0.04 1.46 1.48 1s4nB1 LYS 120 HD2 -0.07 -0.04 0.03 -0.04 1.69 1.56 1s4nB1 LYS 120 HD3 -0.25 0.05 0.03 -0.04 1.68 1.47 1s4nB1 LYS 120 HE2 -0.25 -0.08 -0.01 -0.04 2.99 2.61 1s4nB1 LYS 120 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 1s4nB1 PRO 121 HA 0.19 0.12 0.35 -0.51 4.44 4.59 1s4nB1 PRO 121 HB2 -0.14 -0.01 -0.22 -0.04 2.28 1.87 1s4nB1 PRO 121 HB3 -0.05 0.09 -0.03 -0.04 2.02 1.99 1s4nB1 PRO 121 HG2 0.01 -0.01 -0.07 -0.04 2.03 1.92 1s4nB1 PRO 121 HG3 -0.15 -0.12 -0.39 -0.04 2.03 1.33 1s4nB1 PRO 121 HD2 0.18 0.06 0.16 -0.04 3.68 4.03 1s4nB1 PRO 121 HD3 0.05 0.13 0.10 -0.04 3.65 3.88 1s4nB1 LYS 122 H 0.28 0.17 0.11 -0.55 8.42 8.43 1s4nB1 LYS 122 HA 0.24 0.15 0.67 -0.75 4.32 4.62 1s4nB1 LYS 122 HB2 0.19 -0.18 0.35 -0.04 1.87 2.19 1s4nB1 LYS 122 HB3 0.19 0.17 0.20 -0.04 1.79 2.31 1s4nB1 LYS 122 HG2 0.12 0.07 0.02 -0.04 1.46 1.64 1s4nB1 LYS 122 HG3 0.14 -0.02 0.11 -0.04 1.46 1.65 1s4nB1 LYS 122 HD2 0.04 0.04 0.09 -0.04 1.69 1.82 1s4nB1 LYS 122 HD3 0.05 -0.04 0.04 -0.04 1.68 1.70 1s4nB1 LYS 122 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 1s4nB1 LYS 122 HE3 0.05 -0.03 0.04 -0.04 2.99 3.01 1s4nB1 ALA 123 H 0.09 0.40 0.14 -0.55 8.40 8.49 1s4nB1 ALA 123 HA -0.19 0.22 0.94 -0.75 4.34 4.55 1s4nB1 ALA 123 HB3 -1.54 -0.01 -0.18 -0.04 1.41 -0.36 1s4nB1 CYS 124 H -0.58 0.38 0.20 -0.55 8.50 7.95 1s4nB1 CYS 124 HA -0.46 0.23 0.67 -0.75 4.58 4.26 1s4nB1 CYS 124 HB2 -0.38 0.06 0.03 -0.04 2.97 2.64 1s4nB1 CYS 124 HB3 -1.39 0.01 -0.29 -0.04 2.97 1.25 1s4nB1 TYR 125 H -0.27 0.55 0.39 -0.55 8.29 8.40 1s4nB1 TYR 125 HA -0.24 0.15 0.88 -0.75 4.56 4.60 1s4nB1 TYR 125 HB2 -1.82 -0.11 0.13 -0.04 3.06 1.22 1s4nB1 TYR 125 HB3 -1.63 0.04 0.12 -0.04 2.98 1.47 1s4nB1 TYR 125 HD2 -0.87 0.07 -0.07 -0.04 7.15 6.24 1s4nB1 TYR 125 HE2 -0.85 0.03 -0.00 -0.04 6.85 5.99 1s4nB1 VAL 126 H -0.01 0.58 0.27 -0.55 8.24 8.54 1s4nB1 VAL 126 HA 0.06 0.32 0.91 -0.75 4.13 4.66 1s4nB1 VAL 126 HB 0.16 0.05 -0.21 -0.04 2.12 2.09 1s4nB1 VAL 126 HG13 0.14 -0.03 -0.16 -0.04 0.97 0.88 1s4nB1 VAL 126 HG23 0.16 -0.01 -0.18 -0.04 0.95 0.88 1s4nB1 THR 127 H 0.09 0.60 0.36 -0.55 8.28 8.78 1s4nB1 THR 127 HA 0.17 0.20 1.03 -0.75 4.39 5.04 1s4nB1 THR 127 HB 0.15 -0.06 0.10 -0.04 4.32 4.47 1s4nB1 THR 127 HG23 0.33 -0.03 -0.25 -0.04 1.22 1.23 1s4nB1 LEU 128 H 0.15 0.27 0.17 -0.55 8.37 8.41 1s4nB1 LEU 128 HA 0.10 0.18 0.79 -0.75 4.35 4.67 1s4nB1 LEU 128 HB2 0.14 0.00 0.04 -0.04 1.64 1.78 1s4nB1 LEU 128 HB3 0.12 -0.03 0.11 -0.04 1.64 1.80 1s4nB1 LEU 128 HG 0.15 0.01 -0.08 -0.04 1.64 1.67 1s4nB1 LEU 128 HD13 0.29 -0.01 -0.04 -0.04 0.93 1.14 1s4nB1 LEU 128 HD23 -0.17 0.02 -0.14 -0.04 0.89 0.55 1s4nB1 VAL 129 H 0.06 0.72 0.37 -0.55 8.24 8.85 1s4nB1 VAL 129 HA 0.11 0.12 0.78 -0.75 4.13 4.39 1s4nB1 VAL 129 HB 0.29 0.09 -0.30 -0.04 2.12 2.16 1s4nB1 VAL 129 HG13 0.44 0.01 -0.21 -0.04 0.97 1.17 1s4nB1 VAL 129 HG23 0.27 0.03 0.05 -0.04 0.95 1.25 1s4nB1 ARG 130 H 0.08 0.16 0.17 -0.55 8.46 8.32 1s4nB1 ARG 130 HA -0.22 0.23 0.96 -0.75 4.34 4.56 1s4nB1 ARG 130 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 1s4nB1 ARG 130 HB3 -0.04 -0.09 0.10 -0.04 1.80 1.72 1s4nB1 ARG 130 HG2 -0.18 0.04 0.02 -0.04 1.67 1.50 1s4nB1 ARG 130 HG3 -0.04 0.03 -0.15 -0.04 1.67 1.47 1s4nB1 ARG 130 HD2 0.05 0.03 -0.02 -0.04 3.22 3.23 1s4nB1 ARG 130 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.15 1s4nB1 ASN 131 H -0.19 0.23 0.14 -0.55 8.53 8.16 1s4nB1 ASN 131 HA -0.04 0.08 0.41 -0.75 4.76 4.47 1s4nB1 ASN 131 HB2 -0.07 0.03 0.14 -0.04 2.88 2.95 1s4nB1 ASN 131 HB3 0.04 0.01 0.07 -0.04 2.79 2.87 1s4nB1 ASN 131 HD21 -0.25 0.64 0.18 -0.04 7.03 7.56 1s4nB1 ASN 131 HD22 -0.18 -0.04 0.05 -0.04 7.74 7.53 1s4nB1 LYS 132 H 0.03 0.07 -0.26 -0.55 8.42 7.70 1s4nB1 LYS 132 HA 0.07 0.11 0.42 -0.75 4.32 4.17 1s4nB1 LYS 132 HB2 0.05 0.06 0.13 -0.04 1.87 2.07 1s4nB1 LYS 132 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 1s4nB1 LYS 132 HG2 0.05 -0.13 -0.06 -0.04 1.46 1.27 1s4nB1 LYS 132 HG3 0.07 0.06 -0.29 -0.04 1.46 1.25 1s4nB1 LYS 132 HD2 0.06 0.04 -0.01 -0.04 1.69 1.74 1s4nB1 LYS 132 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 1s4nB1 LYS 132 HE2 0.07 -0.04 -0.03 -0.04 2.99 2.95 1s4nB1 LYS 132 HE3 0.09 0.04 -0.04 -0.04 2.99 3.03 1s4nB1 GLU 133 H 0.18 0.50 -0.48 -0.55 8.60 8.25 1s4nB1 GLU 133 HA 0.09 0.20 0.90 -0.75 4.29 4.73 1s4nB1 GLU 133 HB2 0.18 0.06 0.12 -0.04 2.09 2.41 1s4nB1 GLU 133 HB3 0.11 -0.01 0.18 -0.04 1.99 2.24 1s4nB1 GLU 133 HG2 0.10 0.07 -0.16 -0.04 2.34 2.31 1s4nB1 GLU 133 HG3 0.11 -0.10 -0.04 -0.04 2.34 2.27 1s4nB1 LEU 134 H 0.13 0.34 -0.19 -0.55 8.37 8.11 1s4nB1 LEU 134 HA -0.20 0.07 0.37 -0.75 4.35 3.83 1s4nB1 LEU 134 HB2 -0.04 0.10 0.16 -0.04 1.64 1.82 1s4nB1 LEU 134 HB3 -0.06 -0.01 0.10 -0.04 1.64 1.63 1s4nB1 LEU 134 HG -0.26 0.01 -0.21 -0.04 1.64 1.14 1s4nB1 LEU 134 HD13 -1.15 -0.01 0.05 -0.04 0.93 -0.23 1s4nB1 LEU 134 HD23 -0.17 -0.00 -0.06 -0.04 0.89 0.62 1s4nB1 LYS 135 H -0.01 0.15 -0.13 -0.55 8.42 7.88 1s4nB1 LYS 135 HA -0.07 0.12 0.44 -0.75 4.32 4.06 1s4nB1 LYS 135 HB2 0.00 0.00 0.07 -0.04 1.87 1.90 1s4nB1 LYS 135 HB3 -0.01 0.07 0.04 -0.04 1.79 1.84 1s4nB1 LYS 135 HG2 -0.04 0.01 -0.00 -0.04 1.46 1.38 1s4nB1 LYS 135 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.43 1s4nB1 LYS 135 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1s4nB1 LYS 135 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1s4nB1 LYS 135 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1s4nB1 LYS 135 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1s4nB1 GLY 136 H 0.02 0.12 -0.20 -0.55 8.43 7.82 1s4nB1 GLY 136 HA2 0.03 0.11 0.49 -0.51 4.01 4.13 1s4nB1 GLY 136 HA3 0.05 0.07 0.32 -0.51 4.01 3.94 1s4nB1 LEU 137 H 0.02 0.51 -0.12 -0.55 8.37 8.24 1s4nB1 LEU 137 HA 0.08 0.02 0.55 -0.75 4.35 4.25 1s4nB1 LEU 137 HB2 0.13 0.02 0.08 -0.04 1.64 1.83 1s4nB1 LEU 137 HB3 -0.10 0.07 0.12 -0.04 1.64 1.69 1s4nB1 LEU 137 HG 0.29 -0.03 -0.08 -0.04 1.64 1.78 1s4nB1 LEU 137 HD13 -0.26 0.00 -0.20 -0.04 0.93 0.43 1s4nB1 LEU 137 HD23 0.23 -0.01 -0.07 -0.04 0.89 1.00 1s4nB1 LEU 138 H -0.12 0.63 0.00 -0.55 8.37 8.34 1s4nB1 LEU 138 HA -0.16 0.04 0.35 -0.75 4.35 3.83 1s4nB1 LEU 138 HB2 -0.11 0.06 0.16 -0.04 1.64 1.71 1s4nB1 LEU 138 HB3 -0.11 0.01 -0.01 -0.04 1.64 1.49 1s4nB1 LEU 138 HG -0.18 -0.04 -0.03 -0.04 1.64 1.35 1s4nB1 LEU 138 HD13 -0.22 -0.00 -0.11 -0.04 0.93 0.55 1s4nB1 LEU 138 HD23 -0.34 0.08 0.02 -0.04 0.89 0.61 1s4nB1 SER 139 H -0.01 0.35 -0.34 -0.55 8.46 7.92 1s4nB1 SER 139 HA 0.00 0.04 0.46 -0.75 4.49 4.25 1s4nB1 SER 139 HB2 0.04 0.03 0.15 -0.04 3.95 4.12 1s4nB1 SER 139 HB3 0.08 0.04 0.23 -0.04 3.93 4.23 1s4nB1 SER 140 H 0.09 0.37 0.02 -0.55 8.46 8.39 1s4nB1 SER 140 HA 0.22 0.13 0.47 -0.75 4.49 4.55 1s4nB1 SER 140 HB2 0.15 0.10 0.22 -0.04 3.95 4.39 1s4nB1 SER 140 HB3 0.21 0.01 0.03 -0.04 3.93 4.14 1s4nB1 ILE 141 H 0.03 0.63 -0.14 -0.55 8.25 8.22 1s4nB1 ILE 141 HA 0.19 -0.03 0.34 -0.75 4.18 3.93 1s4nB1 ILE 141 HB -0.13 0.10 0.13 -0.04 1.89 1.95 1s4nB1 ILE 141 HG12 -0.96 -0.03 -0.05 -0.04 1.49 0.41 1s4nB1 ILE 141 HG13 -0.23 0.10 -0.03 -0.04 1.21 1.01 1s4nB1 ILE 141 HG23 -0.14 -0.01 -0.26 -0.04 0.93 0.48 1s4nB1 ILE 141 HD13 -0.43 -0.02 -0.12 -0.04 0.88 0.27 1s4nB1 LYS 142 H -0.01 0.54 -0.15 -0.55 8.42 8.25 1s4nB1 LYS 142 HA -0.05 0.03 0.40 -0.75 4.32 3.94 1s4nB1 LYS 142 HB2 -0.08 0.03 0.17 -0.04 1.87 1.94 1s4nB1 LYS 142 HB3 -0.14 0.14 0.19 -0.04 1.79 1.94 1s4nB1 LYS 142 HG2 -0.22 -0.01 -0.13 -0.04 1.46 1.07 1s4nB1 LYS 142 HG3 -0.11 -0.02 0.08 -0.04 1.46 1.38 1s4nB1 LYS 142 HD2 -0.10 -0.02 0.02 -0.04 1.69 1.55 1s4nB1 LYS 142 HD3 -0.18 -0.01 0.01 -0.04 1.68 1.46 1s4nB1 LYS 142 HE2 -0.15 0.01 -0.01 -0.04 2.99 2.81 1s4nB1 LYS 142 HE3 -0.09 0.00 0.01 -0.04 2.99 2.87 1s4nB1 TYR 143 H 0.13 0.47 -0.17 -0.55 8.29 8.17 1s4nB1 TYR 143 HA 0.00 0.04 0.55 -0.75 4.56 4.39 1s4nB1 TYR 143 HB2 0.03 0.20 0.21 -0.04 3.06 3.45 1s4nB1 TYR 143 HB3 0.02 -0.10 -0.00 -0.04 2.98 2.86 1s4nB1 TYR 143 HD2 0.01 0.19 0.07 -0.04 7.15 7.38 1s4nB1 TYR 143 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1s4nB1 VAL 144 H 0.14 0.63 0.02 -0.55 8.24 8.47 1s4nB1 VAL 144 HA -0.10 0.00 0.39 -0.75 4.13 3.67 1s4nB1 VAL 144 HB 0.10 0.09 0.14 -0.04 2.12 2.42 1s4nB1 VAL 144 HG13 -0.90 -0.02 -0.09 -0.04 0.97 -0.08 1s4nB1 VAL 144 HG23 -0.27 0.02 -0.00 -0.04 0.95 0.66 1s4nB1 GLU 145 H 0.04 0.77 -0.10 -0.55 8.60 8.76 1s4nB1 GLU 145 HA 0.01 -0.12 0.46 -0.75 4.29 3.88 1s4nB1 GLU 145 HB2 -0.01 0.13 0.22 -0.04 2.09 2.40 1s4nB1 GLU 145 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 1s4nB1 GLU 145 HG2 0.06 0.05 0.08 -0.04 2.34 2.49 1s4nB1 GLU 145 HG3 -0.00 0.27 0.11 -0.04 2.34 2.68 1s4nB1 ASN 146 H -0.01 0.64 -0.00 -0.55 8.53 8.61 1s4nB1 ASN 146 HA -0.01 -0.00 0.42 -0.75 4.76 4.41 1s4nB1 ASN 146 HB2 -0.03 0.11 0.22 -0.04 2.88 3.14 1s4nB1 ASN 146 HB3 -0.02 -0.04 0.03 -0.04 2.79 2.72 1s4nB1 ASN 146 HD21 -0.10 -0.09 0.02 -0.04 7.03 6.81 1s4nB1 ASN 146 HD22 -0.16 -0.02 -0.01 -0.04 7.74 7.51 1s4nB1 LYS 147 H 0.04 0.56 -0.10 -0.55 8.42 8.36 1s4nB1 LYS 147 HA 0.04 0.15 0.78 -0.75 4.32 4.54 1s4nB1 LYS 147 HB2 0.07 -0.05 0.08 -0.04 1.87 1.94 1s4nB1 LYS 147 HB3 0.08 0.09 0.21 -0.04 1.79 2.12 1s4nB1 LYS 147 HG2 0.15 0.12 0.08 -0.04 1.46 1.78 1s4nB1 LYS 147 HG3 0.15 -0.00 -0.09 -0.04 1.46 1.49 1s4nB1 LYS 147 HD2 0.07 -0.04 -0.40 -0.04 1.69 1.28 1s4nB1 LYS 147 HD3 0.06 -0.06 -0.44 -0.04 1.68 1.20 1s4nB1 LYS 147 HE2 0.14 -0.07 -0.05 -0.04 2.99 2.97 1s4nB1 LYS 147 HE3 0.17 0.10 -0.22 -0.04 2.99 3.00 1s4nB1 ILE 148 H 0.01 0.32 0.00 -0.55 8.25 8.03 1s4nB1 ILE 148 HA 0.09 0.17 0.66 -0.75 4.18 4.34 1s4nB1 ILE 148 HB 0.09 0.04 -0.13 -0.04 1.89 1.85 1s4nB1 ILE 148 HG12 0.31 -0.02 -0.05 -0.04 1.49 1.70 1s4nB1 ILE 148 HG13 0.34 0.16 0.19 -0.04 1.21 1.85 1s4nB1 ILE 148 HG23 -0.10 0.00 -0.03 -0.04 0.93 0.77 1s4nB1 ILE 148 HD13 0.11 -0.06 0.07 -0.04 0.88 0.95 1s4nB1 ASN 149 H -0.02 0.63 0.30 -0.55 8.53 8.89 1s4nB1 ASN 149 HA 0.17 0.19 0.22 -0.75 4.76 4.58 1s4nB1 ASN 149 HB2 -0.11 0.00 -0.04 -0.04 2.88 2.69 1s4nB1 ASN 149 HB3 0.03 -0.03 0.01 -0.04 2.79 2.75 1s4nB1 ASN 149 HD21 0.23 0.02 0.03 -0.04 7.03 7.27 1s4nB1 ASN 149 HD22 0.13 -0.08 -0.01 -0.04 7.74 7.74 1s4nB1 LYS 150 H 0.00 0.43 -0.01 -0.55 8.42 8.29 1s4nB1 LYS 150 HA 0.00 0.08 0.55 -0.75 4.32 4.20 1s4nB1 LYS 150 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.84 1s4nB1 LYS 150 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.77 1s4nB1 LYS 150 HG2 -0.02 0.29 0.08 -0.04 1.46 1.77 1s4nB1 LYS 150 HG3 -0.05 -0.01 -0.10 -0.04 1.46 1.26 1s4nB1 LYS 150 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 1s4nB1 LYS 150 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 1s4nB1 LYS 150 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1s4nB1 LYS 150 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1s4nB1 LYS 151 H -0.08 0.09 -0.37 -0.55 8.42 7.51 1s4nB1 LYS 151 HA -0.25 0.06 0.53 -0.75 4.32 3.91 1s4nB1 LYS 151 HB2 -0.21 -0.04 0.01 -0.04 1.87 1.58 1s4nB1 LYS 151 HB3 -0.38 0.13 0.07 -0.04 1.79 1.56 1s4nB1 LYS 151 HG2 -1.55 -0.02 -0.16 -0.04 1.46 -0.31 1s4nB1 LYS 151 HG3 -0.42 -0.05 0.02 -0.04 1.46 0.97 1s4nB1 LYS 151 HD2 -0.14 -0.01 -0.02 -0.04 1.69 1.48 1s4nB1 LYS 151 HD3 -0.17 0.09 -0.01 -0.04 1.68 1.55 1s4nB1 LYS 151 HE2 0.06 -0.02 0.00 -0.04 2.99 3.00 1s4nB1 LYS 151 HE3 -0.10 -0.01 -0.06 -0.04 2.99 2.78 1s4nB1 PHE 152 H 0.04 0.60 -0.05 -0.55 8.34 8.38 1s4nB1 PHE 152 HA 0.04 0.18 0.82 -0.75 4.62 4.91 1s4nB1 PHE 152 HB2 0.15 -0.00 0.14 -0.04 3.15 3.39 1s4nB1 PHE 152 HB3 0.24 -0.09 0.06 -0.04 3.06 3.23 1s4nB1 PHE 152 HD2 0.05 0.08 -0.05 -0.04 7.28 7.33 1s4nB1 PHE 152 HE2 0.04 0.01 -0.21 -0.04 7.38 7.17 1s4nB1 PHE 152 HZ 0.07 0.11 -0.23 -0.04 7.32 7.23 1s4nB1 PRO 153 HA 0.18 0.00 0.56 -0.51 4.44 4.67 1s4nB1 PRO 153 HB2 0.02 -0.08 -0.05 -0.04 2.28 2.12 1s4nB1 PRO 153 HB3 0.05 0.10 0.05 -0.04 2.02 2.18 1s4nB1 PRO 153 HG2 -0.06 -0.03 0.07 -0.04 2.03 1.96 1s4nB1 PRO 153 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 1s4nB1 PRO 153 HD2 0.01 0.09 0.03 -0.04 3.68 3.77 1s4nB1 PRO 153 HD3 -0.01 0.26 -0.38 -0.04 3.65 3.48 1s4nB1 TYR 154 H 0.31 0.27 0.26 -0.55 8.29 8.58 1s4nB1 TYR 154 HA 0.02 0.16 0.67 -0.75 4.56 4.66 1s4nB1 TYR 154 HB2 -0.16 -0.09 -0.02 -0.04 3.06 2.75 1s4nB1 TYR 154 HB3 -0.29 0.10 -0.05 -0.04 2.98 2.70 1s4nB1 TYR 154 HD2 -0.02 0.20 -0.11 -0.04 7.15 7.18 1s4nB1 TYR 154 HE2 0.05 0.06 -0.04 -0.04 6.85 6.88 1s4nB1 PRO 155 HA 0.18 0.23 0.53 -0.51 4.44 4.88 1s4nB1 PRO 155 HB2 0.13 -0.00 -0.06 -0.04 2.28 2.30 1s4nB1 PRO 155 HB3 0.14 -0.04 0.09 -0.04 2.02 2.18 1s4nB1 PRO 155 HG2 -0.17 0.06 0.20 -0.04 2.03 2.08 1s4nB1 PRO 155 HG3 0.19 0.03 0.10 -0.04 2.03 2.31 1s4nB1 PRO 155 HD2 0.14 0.23 0.34 -0.04 3.68 4.35 1s4nB1 PRO 155 HD3 0.07 0.10 0.20 -0.04 3.65 3.98 1s4nB1 TRP 156 H 0.28 0.63 0.34 -0.55 7.97 8.67 1s4nB1 TRP 156 HA 0.02 0.09 1.02 -0.75 4.62 5.00 1s4nB1 TRP 156 HB2 0.08 0.06 -0.03 -0.04 3.23 3.30 1s4nB1 TRP 156 HB3 0.08 -0.05 0.12 -0.04 3.23 3.33 1s4nB1 TRP 156 HD1 -0.88 0.16 -0.41 -0.04 7.22 6.06 1s4nB1 TRP 156 HE1 -0.55 -0.01 -0.24 -0.04 10.20 9.36 1s4nB1 TRP 156 HE3 -0.25 0.03 -0.05 -0.04 7.59 7.27 1s4nB1 TRP 156 HZ2 -0.11 0.01 -0.13 -0.04 7.44 7.16 1s4nB1 TRP 156 HZ3 -0.35 0.00 -0.01 -0.04 7.13 6.73 1s4nB1 TRP 156 HH2 -0.21 -0.01 -0.16 -0.04 7.19 6.78 1s4nB1 VAL 157 H 0.10 0.76 0.27 -0.55 8.24 8.82 1s4nB1 VAL 157 HA 0.06 0.17 0.96 -0.75 4.13 4.56 1s4nB1 VAL 157 HB 0.09 0.05 0.16 -0.04 2.12 2.37 1s4nB1 VAL 157 HG13 0.10 -0.04 -0.29 -0.04 0.97 0.70 1s4nB1 VAL 157 HG23 0.16 0.02 -0.16 -0.04 0.95 0.92 1s4nB1 PHE 158 H 0.11 0.82 0.43 -0.55 8.34 9.14 1s4nB1 PHE 158 HA 0.18 0.18 1.05 -0.75 4.62 5.28 1s4nB1 PHE 158 HB2 -0.33 -0.01 0.19 -0.04 3.15 2.96 1s4nB1 PHE 158 HB3 0.07 -0.05 -0.00 -0.04 3.06 3.04 1s4nB1 PHE 158 HD2 -0.26 0.04 -0.09 -0.04 7.28 6.93 1s4nB1 PHE 158 HE2 -0.56 0.02 -0.12 -0.04 7.38 6.68 1s4nB1 PHE 158 HZ -2.06 0.02 -0.12 -0.04 7.32 5.12 1s4nB1 LEU 159 H 0.26 0.92 0.48 -0.55 8.37 9.48 1s4nB1 LEU 159 HA 0.14 0.36 1.04 -0.75 4.35 5.14 1s4nB1 LEU 159 HB2 0.08 -0.04 0.03 -0.04 1.64 1.67 1s4nB1 LEU 159 HB3 -0.06 -0.04 -0.02 -0.04 1.64 1.48 1s4nB1 LEU 159 HG 0.06 -0.00 -0.31 -0.04 1.64 1.35 1s4nB1 LEU 159 HD13 0.18 0.00 -0.13 -0.04 0.93 0.94 1s4nB1 LEU 159 HD23 -0.46 0.03 -0.21 -0.04 0.89 0.21 1s4nB1 ASN 160 H -0.20 0.41 0.32 -0.55 8.53 8.51 1s4nB1 ASN 160 HA -0.42 0.06 0.77 -0.75 4.76 4.42 1s4nB1 ASN 160 HB2 -1.19 0.05 -0.27 -0.04 2.88 1.43 1s4nB1 ASN 160 HB3 -1.13 0.10 0.05 -0.04 2.79 1.78 1s4nB1 ASN 160 HD21 -0.58 -0.29 -0.01 -0.04 7.03 6.11 1s4nB1 ASN 160 HD22 -1.51 -0.05 -0.17 -0.04 7.74 5.98 1s4nB1 ASP 161 H -0.73 0.15 0.17 -0.55 8.40 7.44 1s4nB1 ASP 161 HA -0.68 0.09 0.58 -0.75 4.63 3.86 1s4nB1 ASP 161 HB2 -1.54 0.09 0.13 -0.04 2.71 1.34 1s4nB1 ASP 161 HB3 -2.48 0.02 0.08 -0.04 2.70 0.27 1s4nB1 GLU 162 H -0.51 0.03 -0.24 -0.55 8.60 7.34 1s4nB1 GLU 162 HA -0.27 0.24 0.82 -0.75 4.29 4.33 1s4nB1 GLU 162 HB2 -0.32 -0.14 0.01 -0.04 2.09 1.60 1s4nB1 GLU 162 HB3 -0.22 0.10 0.08 -0.04 1.99 1.91 1s4nB1 GLU 162 HG2 -0.21 0.12 -0.01 -0.04 2.34 2.20 1s4nB1 GLU 162 HG3 -0.29 -0.10 -0.20 -0.04 2.34 1.71 1s4nB1 PRO 163 HA -0.18 0.07 0.46 -0.51 4.44 4.28 1s4nB1 PRO 163 HB2 -0.08 0.10 -0.00 -0.04 2.28 2.26 1s4nB1 PRO 163 HB3 -0.09 0.04 0.08 -0.04 2.02 2.01 1s4nB1 PRO 163 HG2 -0.12 -0.02 0.05 -0.04 2.03 1.90 1s4nB1 PRO 163 HG3 -0.09 0.06 0.06 -0.04 2.03 2.01 1s4nB1 PRO 163 HD2 -0.16 0.05 0.21 -0.04 3.68 3.74 1s4nB1 PRO 163 HD3 -0.15 0.18 0.15 -0.04 3.65 3.79 1s4nB1 PHE 164 H 0.01 0.12 0.10 -0.55 8.34 8.02 1s4nB1 PHE 164 HA -0.34 0.02 0.52 -0.75 4.62 4.07 1s4nB1 PHE 164 HB2 -0.28 0.01 0.04 -0.04 3.15 2.89 1s4nB1 PHE 164 HB3 -0.38 0.01 -0.02 -0.04 3.06 2.62 1s4nB1 PHE 164 HD2 -0.70 -0.07 -0.08 -0.04 7.28 6.39 1s4nB1 PHE 164 HE2 -0.20 0.06 -0.16 -0.04 7.38 7.03 1s4nB1 PHE 164 HZ 0.12 0.05 -0.43 -0.04 7.32 7.02 1s4nB1 THR 165 H -0.01 0.04 0.17 -0.55 8.28 7.94 1s4nB1 THR 165 HA -0.03 0.22 0.58 -0.75 4.39 4.42 1s4nB1 THR 165 HB 0.01 -0.03 0.15 -0.04 4.32 4.42 1s4nB1 THR 165 HG23 -0.01 0.04 0.06 -0.04 1.22 1.28 1s4nB1 GLU 166 H -0.03 0.21 0.17 -0.55 8.60 8.41 1s4nB1 GLU 166 HA -0.09 0.14 0.40 -0.75 4.29 3.99 1s4nB1 GLU 166 HB2 -0.04 0.02 0.17 -0.04 2.09 2.20 1s4nB1 GLU 166 HB3 -0.04 0.03 0.00 -0.04 1.99 1.95 1s4nB1 GLU 166 HG2 -0.04 0.05 0.02 -0.04 2.34 2.33 1s4nB1 GLU 166 HG3 -0.06 0.02 0.03 -0.04 2.34 2.28 1s4nB1 GLU 167 H -0.01 0.07 -0.09 -0.55 8.60 8.01 1s4nB1 GLU 167 HA -0.05 0.14 0.38 -0.75 4.29 4.00 1s4nB1 GLU 167 HB2 -0.02 0.07 0.08 -0.04 2.09 2.18 1s4nB1 GLU 167 HB3 0.01 -0.09 0.08 -0.04 1.99 1.95 1s4nB1 GLU 167 HG2 -0.04 0.01 -0.44 -0.04 2.34 1.83 1s4nB1 GLU 167 HG3 -0.05 0.05 -0.03 -0.04 2.34 2.27 1s4nB1 PHE 168 H 0.11 -0.02 -0.37 -0.55 8.34 7.51 1s4nB1 PHE 168 HA -0.11 0.06 0.37 -0.75 4.62 4.18 1s4nB1 PHE 168 HB2 -0.03 -0.11 0.14 -0.04 3.15 3.11 1s4nB1 PHE 168 HB3 -0.08 0.14 0.11 -0.04 3.06 3.19 1s4nB1 PHE 168 HD2 -0.18 0.05 -0.17 -0.04 7.28 6.94 1s4nB1 PHE 168 HE2 -0.12 0.05 -0.12 -0.04 7.38 7.15 1s4nB1 PHE 168 HZ 0.11 0.03 -0.17 -0.04 7.32 7.25 1s4nB1 LYS 169 H -0.11 0.51 -0.12 -0.55 8.42 8.15 1s4nB1 LYS 169 HA -0.60 0.03 0.35 -0.75 4.32 3.34 1s4nB1 LYS 169 HB2 -0.35 0.05 0.09 -0.04 1.87 1.62 1s4nB1 LYS 169 HB3 -0.64 0.03 -0.03 -0.04 1.79 1.11 1s4nB1 LYS 169 HG2 -2.41 -0.01 -0.04 -0.04 1.46 -1.04 1s4nB1 LYS 169 HG3 -0.57 0.02 -0.07 -0.04 1.46 0.79 1s4nB1 LYS 169 HD2 -0.58 0.04 -0.04 -0.04 1.69 1.07 1s4nB1 LYS 169 HD3 -0.52 -0.03 -0.06 -0.04 1.68 1.02 1s4nB1 LYS 169 HE2 -0.17 0.04 -0.29 -0.04 2.99 2.53 1s4nB1 LYS 169 HE3 -0.21 -0.01 -0.08 -0.04 2.99 2.65 1s4nB1 GLU 170 H -0.13 0.57 -0.19 -0.55 8.60 8.30 1s4nB1 GLU 170 HA -0.08 0.05 0.37 -0.75 4.29 3.87 1s4nB1 GLU 170 HB2 -0.08 0.06 0.11 -0.04 2.09 2.14 1s4nB1 GLU 170 HB3 -0.08 0.01 0.10 -0.04 1.99 1.98 1s4nB1 GLU 170 HG2 -0.06 0.01 -0.07 -0.04 2.34 2.18 1s4nB1 GLU 170 HG3 -0.05 -0.00 0.02 -0.04 2.34 2.27 1s4nB1 ALA 171 H -0.15 0.53 -0.10 -0.55 8.40 8.13 1s4nB1 ALA 171 HA -0.13 0.04 0.39 -0.75 4.34 3.89 1s4nB1 ALA 171 HB3 -0.22 -0.01 0.09 -0.04 1.41 1.23 1s4nB1 VAL 172 H -0.26 0.52 -0.16 -0.55 8.24 7.79 1s4nB1 VAL 172 HA -0.34 -0.00 0.39 -0.75 4.13 3.42 1s4nB1 VAL 172 HB -0.12 0.05 0.09 -0.04 2.12 2.10 1s4nB1 VAL 172 HG13 -1.02 -0.00 -0.16 -0.04 0.97 -0.25 1s4nB1 VAL 172 HG23 -0.56 0.02 -0.03 -0.04 0.95 0.35 1s4nB1 THR 173 H -0.05 0.68 -0.06 -0.55 8.28 8.30 1s4nB1 THR 173 HA -0.01 0.01 0.36 -0.75 4.39 3.99 1s4nB1 THR 173 HB -0.01 0.05 0.14 -0.04 4.32 4.45 1s4nB1 THR 173 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 1s4nB1 LYS 174 H -0.08 0.35 -0.26 -0.55 8.42 7.88 1s4nB1 LYS 174 HA -0.04 0.19 0.67 -0.75 4.32 4.39 1s4nB1 LYS 174 HB2 -0.04 -0.05 0.06 -0.04 1.87 1.79 1s4nB1 LYS 174 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.69 1s4nB1 LYS 174 HG2 -0.09 0.23 0.14 -0.04 1.46 1.70 1s4nB1 LYS 174 HG3 -0.07 -0.08 -0.08 -0.04 1.46 1.20 1s4nB1 LYS 174 HD2 -0.07 0.24 -0.07 -0.04 1.69 1.74 1s4nB1 LYS 174 HD3 -0.07 -0.13 -0.08 -0.04 1.68 1.36 1s4nB1 LYS 174 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.84 1s4nB1 LYS 174 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 1s4nB1 ALA 175 H -0.12 0.32 -0.16 -0.55 8.40 7.89 1s4nB1 ALA 175 HA -0.08 0.03 0.47 -0.75 4.34 4.01 1s4nB1 ALA 175 HB3 -0.15 -0.03 0.09 -0.04 1.41 1.27 1s4nB1 VAL 176 H -0.10 0.43 -0.20 -0.55 8.24 7.82 1s4nB1 VAL 176 HA 0.01 -0.02 0.65 -0.75 4.13 4.02 1s4nB1 VAL 176 HB -0.04 0.13 0.06 -0.04 2.12 2.23 1s4nB1 VAL 176 HG13 0.21 0.02 -0.21 -0.04 0.97 0.95 1s4nB1 VAL 176 HG23 -0.27 -0.04 -0.06 -0.04 0.95 0.54 1s4nB1 SER 177 H 0.05 0.05 0.11 -0.55 8.46 8.12 1s4nB1 SER 177 HA 0.02 0.15 0.45 -0.75 4.49 4.35 1s4nB1 SER 177 HB2 0.02 0.00 0.05 -0.04 3.95 3.98 1s4nB1 SER 177 HB3 0.01 0.00 0.05 -0.04 3.93 3.96 1s4nB1 SER 178 H 0.12 -0.04 -0.15 -0.55 8.46 7.84 1s4nB1 SER 178 HA 0.07 0.17 0.65 -0.75 4.49 4.62 1s4nB1 SER 178 HB2 0.13 -0.11 -0.11 -0.04 3.95 3.82 1s4nB1 SER 178 HB3 0.12 -0.01 -0.02 -0.04 3.93 3.98 1s4nB1 GLU 179 H 0.09 0.08 0.05 -0.55 8.60 8.27 1s4nB1 GLU 179 HA 0.07 0.10 0.44 -0.75 4.29 4.15 1s4nB1 GLU 179 HB2 0.07 0.02 0.11 -0.04 2.09 2.25 1s4nB1 GLU 179 HB3 0.10 -0.06 0.09 -0.04 1.99 2.09 1s4nB1 GLU 179 HG2 0.08 0.10 -0.19 -0.04 2.34 2.29 1s4nB1 GLU 179 HG3 0.07 -0.00 0.05 -0.04 2.34 2.41 1s4nB1 VAL 180 H 0.05 0.18 0.24 -0.55 8.24 8.16 1s4nB1 VAL 180 HA 0.13 0.24 1.08 -0.75 4.13 4.83 1s4nB1 VAL 180 HB -0.23 -0.05 0.00 -0.04 2.12 1.80 1s4nB1 VAL 180 HG13 0.05 0.07 -0.13 -0.04 0.97 0.91 1s4nB1 VAL 180 HG23 -0.03 -0.03 -0.02 -0.04 0.95 0.83 1s4nB1 LYS 181 H -0.04 0.68 0.37 -0.55 8.42 8.88 1s4nB1 LYS 181 HA -0.06 0.12 0.87 -0.75 4.32 4.50 1s4nB1 LYS 181 HB2 0.08 -0.05 0.04 -0.04 1.87 1.91 1s4nB1 LYS 181 HB3 0.09 -0.00 0.00 -0.04 1.79 1.84 1s4nB1 LYS 181 HG2 0.08 0.09 -0.20 -0.04 1.46 1.39 1s4nB1 LYS 181 HG3 0.10 -0.03 -0.47 -0.04 1.46 1.02 1s4nB1 LYS 181 HD2 0.22 0.03 -0.13 -0.04 1.69 1.77 1s4nB1 LYS 181 HD3 0.14 -0.02 -0.06 -0.04 1.68 1.69 1s4nB1 LYS 181 HE2 0.12 -0.01 -0.11 -0.04 2.99 2.96 1s4nB1 LYS 181 HE3 0.21 0.01 -0.12 -0.04 2.99 3.05 1s4nB1 PHE 182 H 0.10 0.20 0.18 -0.55 8.34 8.26 1s4nB1 PHE 182 HA 0.09 0.27 1.04 -0.75 4.62 5.26 1s4nB1 PHE 182 HB2 0.01 -0.01 0.12 -0.04 3.15 3.22 1s4nB1 PHE 182 HB3 -0.03 -0.03 -0.01 -0.04 3.06 2.96 1s4nB1 PHE 182 HD2 -0.71 0.02 -0.03 -0.04 7.28 6.52 1s4nB1 PHE 182 HE2 -0.47 0.03 -0.10 -0.04 7.38 6.80 1s4nB1 PHE 182 HZ -0.36 0.05 -0.04 -0.04 7.32 6.93 1s4nB1 GLY 183 H 0.38 0.77 0.42 -0.55 8.43 9.45 1s4nB1 GLY 183 HA2 0.23 0.12 0.89 -0.51 4.01 4.74 1s4nB1 GLY 183 HA3 0.17 -0.00 0.29 -0.51 4.01 3.96 1s4nB1 ILE 184 H 0.15 0.15 0.16 -0.55 8.25 8.16 1s4nB1 ILE 184 HA -0.10 0.31 0.95 -0.75 4.18 4.59 1s4nB1 ILE 184 HB -0.03 -0.09 -0.04 -0.04 1.89 1.69 1s4nB1 ILE 184 HG12 -0.14 0.16 -0.15 -0.04 1.49 1.31 1s4nB1 ILE 184 HG13 -0.23 0.18 -0.14 -0.04 1.21 0.98 1s4nB1 ILE 184 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1s4nB1 ILE 184 HD13 -0.14 -0.03 -0.22 -0.04 0.88 0.45 1s4nB1 LEU 185 H -0.19 0.42 0.17 -0.55 8.37 8.22 1s4nB1 LEU 185 HA 0.19 0.10 0.49 -0.75 4.35 4.37 1s4nB1 LEU 185 HB2 -0.28 0.00 -0.05 -0.04 1.64 1.28 1s4nB1 LEU 185 HB3 -0.06 0.09 -0.09 -0.04 1.64 1.54 1s4nB1 LEU 185 HG -0.45 0.04 -0.55 -0.04 1.64 0.65 1s4nB1 LEU 185 HD13 -0.96 0.00 -0.14 -0.04 0.93 -0.21 1s4nB1 LEU 185 HD23 -0.14 -0.01 -0.20 -0.04 0.89 0.51 1s4nB1 PRO 186 HA -0.16 0.05 0.41 -0.51 4.44 4.23 1s4nB1 PRO 186 HB2 -0.81 -0.07 -0.02 -0.04 2.28 1.34 1s4nB1 PRO 186 HB3 -0.41 0.04 0.07 -0.04 2.02 1.68 1s4nB1 PRO 186 HG2 -0.49 0.11 0.05 -0.04 2.03 1.66 1s4nB1 PRO 186 HG3 -0.26 0.06 0.09 -0.04 2.03 1.88 1s4nB1 PRO 186 HD2 0.19 0.10 0.14 -0.04 3.68 4.07 1s4nB1 PRO 186 HD3 0.02 0.20 0.23 -0.04 3.65 4.06 1s4nB1 LYS 187 H -0.13 0.14 0.17 -0.55 8.42 8.05 1s4nB1 LYS 187 HA -0.07 0.18 0.36 -0.75 4.32 4.03 1s4nB1 LYS 187 HB2 -0.08 -0.05 0.08 -0.04 1.87 1.78 1s4nB1 LYS 187 HB3 -0.06 0.03 0.00 -0.04 1.79 1.72 1s4nB1 LYS 187 HG2 -0.06 -0.00 0.05 -0.04 1.46 1.40 1s4nB1 LYS 187 HG3 -0.08 0.07 0.07 -0.04 1.46 1.49 1s4nB1 LYS 187 HD2 -0.10 0.02 0.13 -0.04 1.69 1.70 1s4nB1 LYS 187 HD3 -0.08 -0.03 0.09 -0.04 1.68 1.62 1s4nB1 LYS 187 HE2 -0.06 -0.01 0.03 -0.04 2.99 2.91 1s4nB1 LYS 187 HE3 -0.08 0.04 0.02 -0.04 2.99 2.93 1s4nB1 GLU 188 H -0.18 0.05 -0.29 -0.55 8.60 7.63 1s4nB1 GLU 188 HA -0.09 0.11 0.32 -0.75 4.29 3.88 1s4nB1 GLU 188 HB2 -0.07 0.05 0.04 -0.04 2.09 2.07 1s4nB1 GLU 188 HB3 -0.10 -0.02 0.02 -0.04 1.99 1.85 1s4nB1 GLU 188 HG2 -0.53 0.06 -0.26 -0.04 2.34 1.56 1s4nB1 GLU 188 HG3 -0.17 0.06 -0.10 -0.04 2.34 2.09 1s4nB1 HIS 189 H -0.14 0.45 -0.68 -0.55 8.41 7.50 1s4nB1 HIS 189 HA -1.01 0.18 0.70 -0.75 4.63 3.75 1s4nB1 HIS 189 HB2 0.00 0.10 -0.05 -0.04 3.26 3.27 1s4nB1 HIS 189 HB3 -0.04 -0.06 0.07 -0.04 3.20 3.13 1s4nB1 HIS 189 HD2 -0.87 0.10 -0.46 -0.04 6.97 5.69 1s4nB1 HIS 189 HE1 -0.13 0.09 -0.09 -0.04 7.75 7.58 1s4nB1 TRP 190 H 0.03 0.39 -0.48 -0.55 7.97 7.37 1s4nB1 TRP 190 HA -0.10 0.07 0.48 -0.75 4.62 4.32 1s4nB1 TRP 190 HB2 -0.15 0.03 -0.33 -0.04 3.23 2.73 1s4nB1 TRP 190 HB3 -0.20 0.04 0.10 -0.04 3.23 3.13 1s4nB1 TRP 190 HD1 -0.34 0.02 0.05 -0.04 7.22 6.91 1s4nB1 TRP 190 HE1 -0.09 -0.07 -0.03 -0.04 10.20 9.97 1s4nB1 TRP 190 HE3 -0.32 0.13 -0.05 -0.04 7.59 7.32 1s4nB1 TRP 190 HZ2 -0.01 -0.06 -0.03 -0.04 7.44 7.30 1s4nB1 TRP 190 HZ3 -0.21 -0.01 -0.06 -0.04 7.13 6.82 1s4nB1 TRP 190 HH2 -0.07 -0.03 -0.06 -0.04 7.19 6.99 1s4nB1 SER 191 H -0.17 0.41 0.01 -0.55 8.46 8.15 1s4nB1 SER 191 HA -0.47 0.00 0.42 -0.75 4.49 3.68 1s4nB1 SER 191 HB2 -0.09 -0.06 0.06 -0.04 3.95 3.82 1s4nB1 SER 191 HB3 -0.09 0.16 -0.01 -0.04 3.93 3.94 1s4nB1 TYR 192 H -0.11 0.08 0.08 -0.55 8.29 7.79 1s4nB1 TYR 192 HA -0.48 0.09 0.43 -0.75 4.56 3.85 1s4nB1 TYR 192 HB2 -0.22 -0.04 0.11 -0.04 3.06 2.86 1s4nB1 TYR 192 HB3 -0.40 0.15 -0.00 -0.04 2.98 2.68 1s4nB1 TYR 192 HD2 -0.63 0.02 0.01 -0.04 7.15 6.50 1s4nB1 TYR 192 HE2 -0.24 0.02 -0.03 -0.04 6.85 6.56 1s4nB1 PRO 193 HA -0.40 0.12 0.53 -0.51 4.44 4.18 1s4nB1 PRO 193 HB2 -2.85 -0.09 0.02 -0.04 2.28 -0.68 1s4nB1 PRO 193 HB3 -0.91 0.12 0.10 -0.04 2.02 1.28 1s4nB1 PRO 193 HG2 -1.05 -0.08 0.04 -0.04 2.03 0.90 1s4nB1 PRO 193 HG3 -0.49 0.12 0.05 -0.04 2.03 1.67 1s4nB1 PRO 193 HD2 -0.44 0.01 0.21 -0.04 3.68 3.42 1s4nB1 PRO 193 HD3 -0.10 0.25 0.18 -0.04 3.65 3.94 1s4nB1 GLU 194 H -0.28 0.15 0.15 -0.55 8.60 8.08 1s4nB1 GLU 194 HA -0.10 0.11 0.19 -0.75 4.29 3.73 1s4nB1 GLU 194 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 1s4nB1 GLU 194 HB3 -0.00 0.01 0.12 -0.04 1.99 2.08 1s4nB1 GLU 194 HG2 0.15 0.02 0.02 -0.04 2.34 2.48 1s4nB1 GLU 194 HG3 0.17 -0.06 0.10 -0.04 2.34 2.51 1s4nB1 TRP 195 H -0.51 0.01 -0.44 -0.55 7.97 6.48 1s4nB1 TRP 195 HA 0.05 0.17 0.66 -0.75 4.62 4.74 1s4nB1 TRP 195 HB2 0.10 0.03 0.11 -0.04 3.23 3.42 1s4nB1 TRP 195 HB3 0.09 -0.04 -0.00 -0.04 3.23 3.24 1s4nB1 TRP 195 HD1 0.05 0.01 -0.27 -0.04 7.22 6.97 1s4nB1 TRP 195 HE1 -0.10 0.35 0.01 -0.04 10.20 10.42 1s4nB1 TRP 195 HE3 0.08 -0.04 -0.03 -0.04 7.59 7.56 1s4nB1 TRP 195 HZ2 -0.34 0.00 -0.24 -0.04 7.44 6.82 1s4nB1 TRP 195 HZ3 0.04 0.00 -0.01 -0.04 7.13 7.13 1s4nB1 TRP 195 HH2 -0.13 0.03 -0.04 -0.04 7.19 7.02 1s4nB1 ILE 196 H -0.38 0.45 -0.26 -0.55 8.25 7.51 1s4nB1 ILE 196 HA 0.13 0.17 0.82 -0.75 4.18 4.53 1s4nB1 ILE 196 HB -0.39 0.09 0.08 -0.04 1.89 1.63 1s4nB1 ILE 196 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.38 1s4nB1 ILE 196 HG13 -0.37 0.00 0.02 -0.04 1.21 0.82 1s4nB1 ILE 196 HG23 -0.23 -0.04 -0.34 -0.04 0.93 0.27 1s4nB1 ILE 196 HD13 -0.01 0.02 -0.13 -0.04 0.88 0.71 1s4nB1 ASN 197 H 0.31 0.21 0.12 -0.55 8.53 8.62 1s4nB1 ASN 197 HA -0.01 0.12 0.56 -0.75 4.76 4.68 1s4nB1 ASN 197 HB2 0.07 0.15 0.13 -0.04 2.88 3.19 1s4nB1 ASN 197 HB3 0.07 -0.00 0.23 -0.04 2.79 3.05 1s4nB1 ASN 197 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 1s4nB1 ASN 197 HD22 -0.02 0.10 0.05 -0.04 7.74 7.83 1s4nB1 GLN 198 H -0.16 0.31 0.20 -0.55 8.47 8.27 1s4nB1 GLN 198 HA -0.36 0.10 0.33 -0.75 4.36 3.68 1s4nB1 GLN 198 HB2 -0.24 -0.00 0.10 -0.04 2.15 1.97 1s4nB1 GLN 198 HB3 -0.45 0.00 0.05 -0.04 2.02 1.58 1s4nB1 GLN 198 HG2 -1.04 -0.01 -0.02 -0.04 2.40 1.30 1s4nB1 GLN 198 HG3 -0.33 0.17 0.09 -0.04 2.39 2.28 1s4nB1 GLN 198 HE21 -0.06 -0.02 0.01 -0.04 6.97 6.86 1s4nB1 GLN 198 HE22 -0.16 0.13 -0.00 -0.04 7.69 7.62 1s4nB1 THR 199 H -0.08 0.13 -0.10 -0.55 8.28 7.68 1s4nB1 THR 199 HA -0.06 0.13 0.50 -0.75 4.39 4.20 1s4nB1 THR 199 HB -0.03 0.05 0.06 -0.04 4.32 4.36 1s4nB1 THR 199 HG23 -0.05 0.01 0.04 -0.04 1.22 1.18 1s4nB1 LYS 200 H -0.03 0.08 -0.21 -0.55 8.42 7.71 1s4nB1 LYS 200 HA -0.04 0.07 0.44 -0.75 4.32 4.04 1s4nB1 LYS 200 HB2 -0.09 -0.03 0.10 -0.04 1.87 1.82 1s4nB1 LYS 200 HB3 -0.04 0.14 0.15 -0.04 1.79 2.00 1s4nB1 LYS 200 HG2 -0.18 0.06 -0.24 -0.04 1.46 1.05 1s4nB1 LYS 200 HG3 -0.16 -0.01 0.04 -0.04 1.46 1.30 1s4nB1 LYS 200 HD2 -0.29 -0.03 0.04 -0.04 1.69 1.37 1s4nB1 LYS 200 HD3 -0.80 -0.01 0.03 -0.04 1.68 0.87 1s4nB1 LYS 200 HE2 -0.89 0.03 -0.01 -0.04 2.99 2.09 1s4nB1 LYS 200 HE3 -0.32 -0.01 0.01 -0.04 2.99 2.63 1s4nB1 ALA 201 H 0.04 0.36 -0.19 -0.55 8.40 8.06 1s4nB1 ALA 201 HA 0.19 0.16 0.44 -0.75 4.34 4.38 1s4nB1 ALA 201 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 1s4nB1 ALA 202 H -0.03 0.48 -0.20 -0.55 8.40 8.10 1s4nB1 ALA 202 HA 0.02 0.01 0.42 -0.75 4.34 4.03 1s4nB1 ALA 202 HB3 -0.03 0.02 0.15 -0.04 1.41 1.51 1s4nB1 GLU 203 H 0.00 0.50 -0.20 -0.55 8.60 8.35 1s4nB1 GLU 203 HA 0.00 -0.01 0.46 -0.75 4.29 3.99 1s4nB1 GLU 203 HB2 -0.01 0.12 0.20 -0.04 2.09 2.37 1s4nB1 GLU 203 HB3 -0.00 -0.03 -0.00 -0.04 1.99 1.91 1s4nB1 GLU 203 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 1s4nB1 GLU 203 HG3 -0.01 0.07 0.06 -0.04 2.34 2.42 1s4nB1 ILE 204 H 0.04 0.53 -0.11 -0.55 8.25 8.17 1s4nB1 ILE 204 HA 0.05 -0.03 0.46 -0.75 4.18 3.90 1s4nB1 ILE 204 HB 0.11 0.14 0.25 -0.04 1.89 2.35 1s4nB1 ILE 204 HG12 0.04 0.24 0.15 -0.04 1.49 1.87 1s4nB1 ILE 204 HG13 0.10 0.00 0.10 -0.04 1.21 1.37 1s4nB1 ILE 204 HG23 0.13 0.01 -0.13 -0.04 0.93 0.89 1s4nB1 ILE 204 HD13 0.03 -0.04 0.05 -0.04 0.88 0.88 1s4nB1 ARG 205 H 0.06 0.54 -0.15 -0.55 8.46 8.35 1s4nB1 ARG 205 HA 0.03 0.27 0.45 -0.75 4.34 4.33 1s4nB1 ARG 205 HB2 0.05 0.03 0.15 -0.04 1.90 2.08 1s4nB1 ARG 205 HB3 0.04 -0.06 -0.05 -0.04 1.80 1.69 1s4nB1 ARG 205 HG2 0.10 0.13 -0.08 -0.04 1.67 1.77 1s4nB1 ARG 205 HG3 0.10 0.19 0.01 -0.04 1.67 1.93 1s4nB1 ARG 205 HD2 0.09 -0.03 -0.55 -0.04 3.22 2.69 1s4nB1 ARG 205 HD3 0.12 -0.05 -0.23 -0.04 3.22 3.03 1s4nB1 ALA 206 H 0.02 0.56 -0.05 -0.55 8.40 8.39 1s4nB1 ALA 206 HA -0.00 -0.03 0.41 -0.75 4.34 3.96 1s4nB1 ALA 206 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 1s4nB1 ASP 207 H 0.01 0.49 -0.34 -0.55 8.40 8.01 1s4nB1 ASP 207 HA -0.00 0.00 0.50 -0.75 4.63 4.38 1s4nB1 ASP 207 HB2 0.01 -0.01 0.12 -0.04 2.71 2.79 1s4nB1 ASP 207 HB3 0.02 0.16 0.19 -0.04 2.70 3.04 1s4nB1 ALA 208 H -0.02 0.69 -0.02 -0.55 8.40 8.50 1s4nB1 ALA 208 HA -0.10 -0.00 0.42 -0.75 4.34 3.91 1s4nB1 ALA 208 HB3 -0.29 0.05 0.07 -0.04 1.41 1.20 1s4nB1 ALA 209 H -0.08 0.40 -0.68 -0.55 8.40 7.50 1s4nB1 ALA 209 HA -0.12 -0.19 0.23 -0.75 4.34 3.50 1s4nB1 ALA 209 HB3 -0.04 0.03 0.05 -0.04 1.41 1.42 1s4nB1 THR 210 H -0.08 0.25 -0.21 -0.55 8.28 7.69 1s4nB1 THR 210 HA -0.07 0.15 0.86 -0.75 4.39 4.57 1s4nB1 THR 210 HB -0.04 -0.02 0.13 -0.04 4.32 4.36 1s4nB1 THR 210 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1s4nB1 LYS 211 H -0.15 0.44 -0.21 -0.55 8.42 7.94 1s4nB1 LYS 211 HA -0.01 0.10 0.62 -0.75 4.32 4.28 1s4nB1 LYS 211 HB2 -0.11 0.11 0.14 -0.04 1.87 1.96 1s4nB1 LYS 211 HB3 0.13 -0.05 0.01 -0.04 1.79 1.84 1s4nB1 LYS 211 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 1s4nB1 LYS 211 HG3 -0.03 -0.06 -0.04 -0.04 1.46 1.29 1s4nB1 LYS 211 HD2 -0.00 0.14 -0.21 -0.04 1.69 1.58 1s4nB1 LYS 211 HD3 0.08 -0.03 -0.05 -0.04 1.68 1.63 1s4nB1 LYS 211 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 1s4nB1 LYS 211 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 1s4nB1 TYR 212 H -0.31 0.39 0.02 -0.55 8.29 7.84 1s4nB1 TYR 212 HA -0.12 0.08 0.38 -0.75 4.56 4.14 1s4nB1 TYR 212 HB2 -0.08 -0.06 0.06 -0.04 3.06 2.94 1s4nB1 TYR 212 HB3 -0.07 0.11 0.03 -0.04 2.98 3.01 1s4nB1 TYR 212 HD2 0.04 0.11 -0.33 -0.04 7.15 6.93 1s4nB1 TYR 212 HE2 0.09 0.05 -0.13 -0.04 6.85 6.82 1s4nB1 ILE 213 H -0.01 0.12 0.10 -0.55 8.25 7.91 1s4nB1 ILE 213 HA -0.24 0.02 0.40 -0.75 4.18 3.59 1s4nB1 ILE 213 HB -0.10 0.03 0.14 -0.04 1.89 1.92 1s4nB1 ILE 213 HG12 -0.33 0.03 -0.01 -0.04 1.49 1.14 1s4nB1 ILE 213 HG13 -1.57 0.00 -0.09 -0.04 1.21 -0.49 1s4nB1 ILE 213 HG23 0.18 0.01 0.02 -0.04 0.93 1.10 1s4nB1 ILE 213 HD13 -0.35 0.00 0.04 -0.04 0.88 0.54 1s4nB1 TYR 214 H -0.42 0.12 0.22 -0.55 8.29 7.67 1s4nB1 TYR 214 HA -0.09 -0.07 0.36 -0.75 4.56 4.01 1s4nB1 TYR 214 HB2 -0.40 0.31 0.06 -0.04 3.06 2.99 1s4nB1 TYR 214 HB3 -0.39 -0.09 0.17 -0.04 2.98 2.63 1s4nB1 TYR 214 HD2 -0.31 0.04 -0.08 -0.04 7.15 6.75 1s4nB1 TYR 214 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 1s4nB1 GLY 215 H -0.20 0.55 -0.27 -0.55 8.43 7.97 1s4nB1 GLY 215 HA2 -0.42 0.06 0.21 -0.51 4.01 3.36 1s4nB1 GLY 215 HA3 -0.69 0.21 0.13 -0.51 4.01 3.15 1s4nB1 GLY 216 H -0.07 0.05 -0.23 -0.55 8.43 7.63 1s4nB1 GLY 216 HA2 -0.01 0.28 0.65 -0.51 4.01 4.42 1s4nB1 GLY 216 HA3 -0.02 -0.04 0.27 -0.51 4.01 3.71 1s4nB1 SER 217 H 0.09 0.50 -0.41 -0.55 8.46 8.10 1s4nB1 SER 217 HA 0.11 0.09 0.71 -0.75 4.49 4.65 1s4nB1 SER 217 HB2 0.20 0.00 0.04 -0.04 3.95 4.15 1s4nB1 SER 217 HB3 0.23 0.21 0.16 -0.04 3.93 4.50 1s4nB1 GLU 218 H 0.12 0.14 0.23 -0.55 8.60 8.54 1s4nB1 GLU 218 HA 0.07 0.23 0.55 -0.75 4.29 4.39 1s4nB1 GLU 218 HB2 0.12 0.10 0.13 -0.04 2.09 2.40 1s4nB1 GLU 218 HB3 0.14 -0.08 0.16 -0.04 1.99 2.17 1s4nB1 GLU 218 HG2 0.18 -0.03 -0.10 -0.04 2.34 2.34 1s4nB1 GLU 218 HG3 0.18 0.05 0.03 -0.04 2.34 2.56 1s4nB1 SER 219 H 0.16 0.09 0.06 -0.55 8.46 8.22 1s4nB1 SER 219 HA 0.24 0.11 0.33 -0.75 4.49 4.41 1s4nB1 SER 219 HB2 0.33 0.03 0.02 -0.04 3.95 4.29 1s4nB1 SER 219 HB3 0.24 0.04 0.10 -0.04 3.93 4.27 1s4nB1 TYR 220 H 0.21 0.08 -0.37 -0.55 8.29 7.66 1s4nB1 TYR 220 HA -0.04 0.02 0.35 -0.75 4.56 4.14 1s4nB1 TYR 220 HB2 -0.02 -0.09 0.07 -0.04 3.06 2.98 1s4nB1 TYR 220 HB3 0.04 0.25 0.01 -0.04 2.98 3.24 1s4nB1 TYR 220 HD2 -0.25 0.05 -0.10 -0.04 7.15 6.81 1s4nB1 TYR 220 HE2 -0.18 0.03 -0.05 -0.04 6.85 6.61 1s4nB1 ARG 221 H 0.02 0.34 -0.31 -0.55 8.46 7.96 1s4nB1 ARG 221 HA -0.09 0.08 0.47 -0.75 4.34 4.05 1s4nB1 ARG 221 HB2 -0.09 0.06 0.16 -0.04 1.90 1.99 1s4nB1 ARG 221 HB3 -0.24 0.05 0.02 -0.04 1.80 1.58 1s4nB1 ARG 221 HG2 0.10 0.01 0.10 -0.04 1.67 1.84 1s4nB1 ARG 221 HG3 0.16 -0.03 0.08 -0.04 1.67 1.84 1s4nB1 ARG 221 HD2 0.14 -0.08 0.08 -0.04 3.22 3.32 1s4nB1 ARG 221 HD3 0.13 -0.04 0.22 -0.04 3.22 3.49 1s4nB1 HIS 222 H -0.43 0.34 -0.14 -0.55 8.41 7.63 1s4nB1 HIS 222 HA -0.50 0.06 0.32 -0.75 4.63 3.76 1s4nB1 HIS 222 HB2 -1.30 0.06 0.05 -0.04 3.26 2.03 1s4nB1 HIS 222 HB3 -2.22 -0.00 -0.03 -0.04 3.20 0.90 1s4nB1 HIS 222 HD2 -0.18 -0.09 -0.18 -0.04 6.97 6.47 1s4nB1 HIS 222 HE1 -1.34 -0.06 -0.27 -0.04 7.75 6.04 1s4nB1 MET 223 H -0.42 0.41 -0.37 -0.55 8.47 7.54 1s4nB1 MET 223 HA -0.12 0.02 0.46 -0.75 4.52 4.12 1s4nB1 MET 223 HB2 0.13 -0.01 0.07 -0.04 2.15 2.29 1s4nB1 MET 223 HB3 -0.32 0.20 0.18 -0.04 2.03 2.05 1s4nB1 MET 223 HG2 0.14 -0.04 -0.00 -0.04 2.63 2.69 1s4nB1 MET 223 HG3 -0.00 -0.02 -0.03 -0.04 2.56 2.46 1s4nB1 MET 223 HE3 -0.61 0.01 -0.03 -0.04 2.10 1.44 1s4nB1 CYS 224 H -0.33 0.61 -0.02 -0.55 8.50 8.20 1s4nB1 CYS 224 HA -0.14 -0.11 0.49 -0.75 4.58 4.07 1s4nB1 CYS 224 HB2 -0.06 0.19 0.18 -0.04 2.97 3.24 1s4nB1 CYS 224 HB3 0.11 0.01 0.15 -0.04 2.97 3.20 1s4nB1 ARG 225 H -0.37 0.58 -0.23 -0.55 8.46 7.88 1s4nB1 ARG 225 HA -1.22 0.01 0.40 -0.75 4.34 2.78 1s4nB1 ARG 225 HB2 -0.87 0.01 0.04 -0.04 1.90 1.03 1s4nB1 ARG 225 HB3 -0.35 0.11 0.08 -0.04 1.80 1.59 1s4nB1 ARG 225 HG2 -0.06 -0.00 -0.19 -0.04 1.67 1.38 1s4nB1 ARG 225 HG3 -0.62 -0.06 0.00 -0.04 1.67 0.95 1s4nB1 ARG 225 HD2 -0.13 -0.05 -0.08 -0.04 3.22 2.93 1s4nB1 ARG 225 HD3 0.15 0.03 -0.11 -0.04 3.22 3.26 1s4nB1 TYR 226 H -0.08 0.42 -0.29 -0.55 8.29 7.79 1s4nB1 TYR 226 HA 0.16 0.07 0.49 -0.75 4.56 4.52 1s4nB1 TYR 226 HB2 0.13 0.21 0.18 -0.04 3.06 3.54 1s4nB1 TYR 226 HB3 0.17 0.03 0.19 -0.04 2.98 3.32 1s4nB1 TYR 226 HD2 0.28 0.21 -0.07 -0.04 7.15 7.53 1s4nB1 TYR 226 HE2 0.24 0.01 -0.13 -0.04 6.85 6.93 1s4nB1 GLN 227 H 0.06 0.61 -0.04 -0.55 8.47 8.55 1s4nB1 GLN 227 HA 0.16 -0.02 0.41 -0.75 4.36 4.16 1s4nB1 GLN 227 HB2 -0.05 0.01 0.09 -0.04 2.15 2.16 1s4nB1 GLN 227 HB3 -0.04 -0.01 -0.00 -0.04 2.02 1.92 1s4nB1 GLN 227 HG2 0.15 0.09 0.06 -0.04 2.40 2.66 1s4nB1 GLN 227 HG3 -0.00 -0.06 -0.03 -0.04 2.39 2.26 1s4nB1 GLN 227 HE21 -0.03 0.00 -0.06 -0.04 6.97 6.84 1s4nB1 GLN 227 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 1s4nB1 SER 228 H -0.13 0.30 -0.49 -0.55 8.46 7.59 1s4nB1 SER 228 HA 0.14 0.06 0.56 -0.75 4.49 4.49 1s4nB1 SER 228 HB2 -0.14 0.06 0.13 -0.04 3.95 3.97 1s4nB1 SER 228 HB3 0.36 -0.05 -0.04 -0.04 3.93 4.17 1s4nB1 GLY 229 H -0.73 0.54 0.02 -0.55 8.43 7.72 1s4nB1 GLY 229 HA2 -0.57 0.27 0.97 -0.51 4.01 4.17 1s4nB1 GLY 229 HA3 -3.02 -0.02 0.26 -0.51 4.01 0.72 1s4nB1 PHE 230 H -0.78 0.48 0.10 -0.55 8.34 7.58 1s4nB1 PHE 230 HA -1.36 0.31 1.16 -0.75 4.62 3.97 1s4nB1 PHE 230 HB2 -0.84 0.03 0.09 -0.04 3.15 2.39 1s4nB1 PHE 230 HB3 -0.84 -0.06 -0.04 -0.04 3.06 2.07 1s4nB1 PHE 230 HD2 -0.62 0.04 -0.07 -0.04 7.28 6.59 1s4nB1 PHE 230 HE2 -0.05 -0.02 -0.09 -0.04 7.38 7.18 1s4nB1 PHE 230 HZ 0.16 -0.02 -0.05 -0.04 7.32 7.36 1s4nB1 PHE 231 H -0.66 0.49 0.11 -0.55 8.34 7.72 1s4nB1 PHE 231 HA -0.24 0.00 0.30 -0.75 4.62 3.93 1s4nB1 PHE 231 HB2 0.08 -0.04 -0.04 -0.04 3.15 3.11 1s4nB1 PHE 231 HB3 -0.30 0.03 -0.01 -0.04 3.06 2.74 1s4nB1 PHE 231 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.07 1s4nB1 PHE 231 HE2 -0.54 0.07 -0.12 -0.04 7.38 6.75 1s4nB1 PHE 231 HZ -0.71 -0.00 -0.13 -0.04 7.32 6.44 1s4nB1 TRP 232 H -1.48 0.15 -0.39 -0.55 7.97 5.70 1s4nB1 TRP 232 HA -0.64 0.08 0.25 -0.75 4.62 3.55 1s4nB1 TRP 232 HB2 -0.27 0.09 -0.00 -0.04 3.23 3.00 1s4nB1 TRP 232 HB3 -1.06 -0.04 -0.04 -0.04 3.23 2.04 1s4nB1 TRP 232 HD1 -1.05 -0.00 -0.18 -0.04 7.22 5.94 1s4nB1 TRP 232 HE1 -0.36 0.31 -0.16 -0.04 10.20 9.95 1s4nB1 TRP 232 HE3 -0.09 0.00 -0.46 -0.04 7.59 7.00 1s4nB1 TRP 232 HZ2 -0.19 -0.07 -0.01 -0.04 7.44 7.13 1s4nB1 TRP 232 HZ3 -0.01 -0.03 -0.14 -0.04 7.13 6.90 1s4nB1 TRP 232 HH2 -0.01 -0.08 -0.04 -0.04 7.19 7.02 1s4nB1 ARG 233 H -0.64 0.43 -0.76 -0.55 8.46 6.94 1s4nB1 ARG 233 HA -0.02 0.24 0.80 -0.75 4.34 4.60 1s4nB1 ARG 233 HB2 -0.31 -0.03 -0.05 -0.04 1.90 1.47 1s4nB1 ARG 233 HB3 -0.16 -0.04 0.08 -0.04 1.80 1.64 1s4nB1 ARG 233 HG2 -1.31 0.04 -0.26 -0.04 1.67 0.09 1s4nB1 ARG 233 HG3 -1.87 -0.01 -0.13 -0.04 1.67 -0.38 1s4nB1 ARG 233 HD2 -0.29 -0.09 -0.01 -0.04 3.22 2.78 1s4nB1 ARG 233 HD3 -0.29 -0.02 -0.04 -0.04 3.22 2.83 1s4nB1 HIS 234 H 0.05 0.48 -0.12 -0.55 8.41 8.28 1s4nB1 HIS 234 HA 0.10 0.04 0.53 -0.75 4.63 4.55 1s4nB1 HIS 234 HB2 0.19 0.07 0.11 -0.04 3.26 3.60 1s4nB1 HIS 234 HB3 0.15 -0.02 0.01 -0.04 3.20 3.30 1s4nB1 HIS 234 HD2 0.25 0.01 -0.05 -0.04 6.97 7.13 1s4nB1 HIS 234 HE1 0.10 -0.00 -0.01 -0.04 7.75 7.80 1s4nB1 GLU 235 H -0.51 0.13 0.16 -0.55 8.60 7.83 1s4nB1 GLU 235 HA -0.01 0.14 0.33 -0.75 4.29 4.00 1s4nB1 GLU 235 HB2 -0.11 -0.08 0.12 -0.04 2.09 1.98 1s4nB1 GLU 235 HB3 0.01 0.04 -0.08 -0.04 1.99 1.92 1s4nB1 GLU 235 HG2 -0.06 0.05 0.07 -0.04 2.34 2.36 1s4nB1 GLU 235 HG3 -0.18 -0.01 0.11 -0.04 2.34 2.22 1s4nB1 LEU 236 H 0.64 0.05 -0.25 -0.55 8.37 8.26 1s4nB1 LEU 236 HA 0.17 0.10 0.36 -0.75 4.35 4.22 1s4nB1 LEU 236 HB2 0.28 -0.01 -0.12 -0.04 1.64 1.75 1s4nB1 LEU 236 HB3 0.23 0.05 -0.06 -0.04 1.64 1.82 1s4nB1 LEU 236 HG 0.39 -0.08 -0.04 -0.04 1.64 1.87 1s4nB1 LEU 236 HD13 0.14 0.03 -0.30 -0.04 0.93 0.76 1s4nB1 LEU 236 HD23 0.16 0.02 -0.07 -0.04 0.89 0.95 1s4nB1 LEU 237 H 0.25 0.42 -0.55 -0.55 8.37 7.94 1s4nB1 LEU 237 HA 0.46 0.17 0.76 -0.75 4.35 4.98 1s4nB1 LEU 237 HB2 0.21 0.09 -0.09 -0.04 1.64 1.80 1s4nB1 LEU 237 HB3 0.23 0.07 -0.08 -0.04 1.64 1.81 1s4nB1 LEU 237 HG 0.31 0.03 -0.15 -0.04 1.64 1.79 1s4nB1 LEU 237 HD13 0.25 -0.04 -0.32 -0.04 0.93 0.77 1s4nB1 LEU 237 HD23 0.28 0.04 -0.19 -0.04 0.89 0.98 1s4nB1 GLU 238 H 0.08 0.29 -0.25 -0.55 8.60 8.18 1s4nB1 GLU 238 HA 0.06 0.10 0.29 -0.75 4.29 3.99 1s4nB1 GLU 238 HB2 0.00 0.07 0.10 -0.04 2.09 2.22 1s4nB1 GLU 238 HB3 0.00 -0.03 -0.05 -0.04 1.99 1.87 1s4nB1 GLU 238 HG2 0.04 0.01 -0.02 -0.04 2.34 2.33 1s4nB1 GLU 238 HG3 0.04 0.08 -0.06 -0.04 2.34 2.36 1s4nB1 GLU 239 H -0.18 0.08 -0.34 -0.55 8.60 7.62 1s4nB1 GLU 239 HA -0.11 0.10 0.42 -0.75 4.29 3.95 1s4nB1 GLU 239 HB2 -0.23 -0.01 0.08 -0.04 2.09 1.88 1s4nB1 GLU 239 HB3 -0.19 -0.06 0.02 -0.04 1.99 1.72 1s4nB1 GLU 239 HG2 -0.68 0.04 -0.11 -0.04 2.34 1.55 1s4nB1 GLU 239 HG3 -1.59 0.06 -0.37 -0.04 2.34 0.40 1s4nB1 TYR 240 H -0.06 0.43 -0.46 -0.55 8.29 7.65 1s4nB1 TYR 240 HA 0.05 0.14 0.89 -0.75 4.56 4.88 1s4nB1 TYR 240 HB2 0.09 0.05 -0.04 -0.04 3.06 3.11 1s4nB1 TYR 240 HB3 0.06 0.01 0.00 -0.04 2.98 3.01 1s4nB1 TYR 240 HD2 0.07 -0.05 -0.19 -0.04 7.15 6.94 1s4nB1 TYR 240 HE2 0.07 0.06 -0.06 -0.04 6.85 6.88 1s4nB1 ASP 241 H 0.20 0.69 0.42 -0.55 8.40 9.15 1s4nB1 ASP 241 HA -0.14 0.18 0.96 -0.75 4.63 4.88 1s4nB1 ASP 241 HB2 -0.07 0.02 0.18 -0.04 2.71 2.80 1s4nB1 ASP 241 HB3 -0.72 -0.07 0.11 -0.04 2.70 1.99 1s4nB1 TRP 242 H 0.23 0.37 0.38 -0.55 7.97 8.41 1s4nB1 TRP 242 HA 0.07 0.22 1.18 -0.75 4.62 5.33 1s4nB1 TRP 242 HB2 -0.34 -0.11 -0.02 -0.04 3.23 2.72 1s4nB1 TRP 242 HB3 0.06 0.03 0.02 -0.04 3.23 3.30 1s4nB1 TRP 242 HD1 -0.05 0.07 -0.20 -0.04 7.22 7.00 1s4nB1 TRP 242 HE1 0.04 0.10 -0.04 -0.04 10.20 10.26 1s4nB1 TRP 242 HE3 0.02 -0.02 -0.34 -0.04 7.59 7.21 1s4nB1 TRP 242 HZ2 0.22 0.09 -0.09 -0.04 7.44 7.62 1s4nB1 TRP 242 HZ3 0.07 0.12 -0.10 -0.04 7.13 7.19 1s4nB1 TRP 242 HH2 0.38 0.16 -0.22 -0.04 7.19 7.46 1s4nB1 TYR 243 H 0.15 0.56 0.39 -0.55 8.29 8.83 1s4nB1 TYR 243 HA 0.05 0.36 0.89 -0.75 4.56 5.10 1s4nB1 TYR 243 HB2 0.20 -0.03 -0.06 -0.04 3.06 3.13 1s4nB1 TYR 243 HB3 0.24 0.05 -0.25 -0.04 2.98 2.97 1s4nB1 TYR 243 HD2 0.20 -0.00 -0.23 -0.04 7.15 7.08 1s4nB1 TYR 243 HE2 0.25 0.01 -0.23 -0.04 6.85 6.83 1s4nB1 TRP 244 H 0.27 0.40 0.32 -0.55 7.97 8.42 1s4nB1 TRP 244 HA -0.30 0.28 1.05 -0.75 4.62 4.89 1s4nB1 TRP 244 HB2 -0.29 -0.03 -0.02 -0.04 3.23 2.85 1s4nB1 TRP 244 HB3 -0.18 -0.06 0.23 -0.04 3.23 3.18 1s4nB1 TRP 244 HD1 -0.43 0.23 -0.49 -0.04 7.22 6.48 1s4nB1 TRP 244 HE1 -0.70 -0.00 -0.06 -0.04 10.20 9.39 1s4nB1 TRP 244 HE3 -1.03 -0.02 -0.07 -0.04 7.59 6.43 1s4nB1 TRP 244 HZ2 -0.17 0.00 -0.06 -0.04 7.44 7.17 1s4nB1 TRP 244 HZ3 -0.48 -0.05 -0.01 -0.04 7.13 6.54 1s4nB1 TRP 244 HH2 -0.27 0.03 -0.04 -0.04 7.19 6.87 1s4nB1 ARG 245 H 0.10 0.52 0.26 -0.55 8.46 8.78 1s4nB1 ARG 245 HA 0.15 0.21 0.77 -0.75 4.34 4.71 1s4nB1 ARG 245 HB2 0.17 -0.06 0.07 -0.04 1.90 2.04 1s4nB1 ARG 245 HB3 0.11 -0.06 0.17 -0.04 1.80 1.98 1s4nB1 ARG 245 HG2 0.07 0.15 -0.22 -0.04 1.67 1.64 1s4nB1 ARG 245 HG3 0.06 -0.00 -0.01 -0.04 1.67 1.68 1s4nB1 ARG 245 HD2 -0.10 -0.08 -0.07 -0.04 3.22 2.93 1s4nB1 ARG 245 HD3 0.07 0.17 -0.05 -0.04 3.22 3.37 1s4nB1 VAL 246 H 0.10 0.53 0.41 -0.55 8.24 8.72 1s4nB1 VAL 246 HA 0.12 0.17 1.01 -0.75 4.13 4.68 1s4nB1 VAL 246 HB 0.18 -0.05 0.06 -0.04 2.12 2.27 1s4nB1 VAL 246 HG13 0.22 0.00 -0.14 -0.04 0.97 1.01 1s4nB1 VAL 246 HG23 -0.60 0.04 -0.16 -0.04 0.95 0.19 1s4nB1 GLU 247 H 0.23 0.18 0.17 -0.55 8.60 8.63 1s4nB1 GLU 247 HA 0.19 0.14 0.82 -0.75 4.29 4.68 1s4nB1 GLU 247 HB2 0.31 0.00 0.08 -0.04 2.09 2.44 1s4nB1 GLU 247 HB3 0.24 0.06 0.14 -0.04 1.99 2.38 1s4nB1 GLU 247 HG2 0.12 0.11 -0.03 -0.04 2.34 2.50 1s4nB1 GLU 247 HG3 0.05 -0.09 0.05 -0.04 2.34 2.31 1s4nB1 PRO 248 HA 0.13 0.11 0.51 -0.51 4.44 4.68 1s4nB1 PRO 248 HB2 0.09 -0.06 -0.08 -0.04 2.28 2.20 1s4nB1 PRO 248 HB3 0.14 0.00 0.03 -0.04 2.02 2.15 1s4nB1 PRO 248 HG2 0.12 0.04 0.08 -0.04 2.03 2.22 1s4nB1 PRO 248 HG3 0.14 -0.04 0.12 -0.04 2.03 2.21 1s4nB1 PRO 248 HD2 0.17 0.10 0.28 -0.04 3.68 4.19 1s4nB1 PRO 248 HD3 0.19 0.17 0.18 -0.04 3.65 4.14 1s4nB1 ASP 249 H 0.06 0.49 0.19 -0.55 8.40 8.59 1s4nB1 ASP 249 HA 0.03 0.03 0.39 -0.75 4.63 4.33 1s4nB1 ASP 249 HB2 -0.06 0.22 -0.06 -0.04 2.71 2.77 1s4nB1 ASP 249 HB3 -0.03 0.00 0.23 -0.04 2.70 2.86 1s4nB1 ILE 250 H 0.04 0.04 -0.02 -0.55 8.25 7.75 1s4nB1 ILE 250 HA -0.17 0.29 0.89 -0.75 4.18 4.43 1s4nB1 ILE 250 HB 0.12 0.14 0.06 -0.04 1.89 2.18 1s4nB1 ILE 250 HG12 0.51 -0.06 0.05 -0.04 1.49 1.94 1s4nB1 ILE 250 HG13 -0.17 0.22 0.20 -0.04 1.21 1.42 1s4nB1 ILE 250 HG23 0.13 -0.01 -0.16 -0.04 0.93 0.84 1s4nB1 ILE 250 HD13 0.17 -0.01 -0.23 -0.04 0.88 0.77 1s4nB1 LYS 251 H -0.37 0.45 0.36 -0.55 8.42 8.30 1s4nB1 LYS 251 HA -1.60 0.21 0.82 -0.75 4.32 2.99 1s4nB1 LYS 251 HB2 -0.81 -0.11 -0.02 -0.04 1.87 0.89 1s4nB1 LYS 251 HB3 -0.99 0.05 -0.12 -0.04 1.79 0.68 1s4nB1 LYS 251 HG2 -0.46 0.09 -0.16 -0.04 1.46 0.89 1s4nB1 LYS 251 HG3 -0.22 0.01 -0.30 -0.04 1.46 0.91 1s4nB1 LYS 251 HD2 -0.29 -0.06 -0.13 -0.04 1.69 1.16 1s4nB1 LYS 251 HD3 -0.07 0.04 -0.11 -0.04 1.68 1.50 1s4nB1 LYS 251 HE2 0.02 0.01 -0.10 -0.04 2.99 2.89 1s4nB1 LYS 251 HE3 -0.13 -0.01 -0.12 -0.04 2.99 2.70 1s4nB1 LEU 252 H -0.61 0.30 0.07 -0.55 8.37 7.58 1s4nB1 LEU 252 HA 0.04 0.30 0.86 -0.75 4.35 4.81 1s4nB1 LEU 252 HB2 0.16 -0.01 0.08 -0.04 1.64 1.83 1s4nB1 LEU 252 HB3 0.13 0.14 0.09 -0.04 1.64 1.95 1s4nB1 LEU 252 HG 0.14 -0.09 -0.22 -0.04 1.64 1.43 1s4nB1 LEU 252 HD13 0.07 0.01 -0.10 -0.04 0.93 0.86 1s4nB1 LEU 252 HD23 0.37 0.02 0.11 -0.04 0.89 1.35 1s4nB1 TYR 253 H 0.07 0.22 -0.25 -0.55 8.29 7.78 1s4nB1 TYR 253 HA 0.08 0.15 0.46 -0.75 4.56 4.50 1s4nB1 TYR 253 HB2 0.05 -0.02 0.04 -0.04 3.06 3.10 1s4nB1 TYR 253 HB3 0.03 -0.28 0.09 -0.04 2.98 2.78 1s4nB1 TYR 253 HD2 0.07 0.05 -0.15 -0.04 7.15 7.09 1s4nB1 TYR 253 HE2 0.04 0.06 -0.20 -0.04 6.85 6.72 1s4nB1 CYS 254 H 0.14 0.13 -0.10 -0.55 8.50 8.12 1s4nB1 CYS 254 HA 0.04 0.39 0.95 -0.75 4.58 5.21 1s4nB1 CYS 254 HB2 0.04 0.07 -0.03 -0.04 2.97 3.00 1s4nB1 CYS 254 HB3 -0.02 0.16 0.04 -0.04 2.97 3.11 1s4nB1 ASP 255 H 0.02 0.76 0.29 -0.55 8.40 8.93 1s4nB1 ASP 255 HA 0.05 0.09 0.59 -0.75 4.63 4.61 1s4nB1 ASP 255 HB2 0.04 -0.07 0.12 -0.04 2.71 2.75 1s4nB1 ASP 255 HB3 0.04 0.01 0.02 -0.04 2.70 2.73 1s4nB1 ILE 256 H 0.06 0.82 0.36 -0.55 8.25 8.94 1s4nB1 ILE 256 HA 0.01 0.05 0.86 -0.75 4.18 4.35 1s4nB1 ILE 256 HB 0.02 0.09 0.23 -0.04 1.89 2.19 1s4nB1 ILE 256 HG12 -0.03 -0.02 -0.09 -0.04 1.49 1.31 1s4nB1 ILE 256 HG13 0.05 0.14 -0.25 -0.04 1.21 1.11 1s4nB1 ILE 256 HG23 -0.41 -0.04 -0.01 -0.04 0.93 0.43 1s4nB1 ILE 256 HD13 0.12 -0.03 -0.04 -0.04 0.88 0.89 1s4nB1 ASN 257 H 0.14 0.13 0.02 -0.55 8.53 8.28 1s4nB1 ASN 257 HA 0.28 0.27 0.84 -0.75 4.76 5.40 1s4nB1 ASN 257 HB2 0.16 -0.03 0.06 -0.04 2.88 3.02 1s4nB1 ASN 257 HB3 0.17 -0.01 0.19 -0.04 2.79 3.10 1s4nB1 ASN 257 HD21 0.06 0.08 -0.06 -0.04 7.03 7.07 1s4nB1 ASN 257 HD22 0.08 -0.03 -0.09 -0.04 7.74 7.66 1s4nB1 TYR 258 H -0.14 0.26 -0.24 -0.55 8.29 7.61 1s4nB1 TYR 258 HA -0.16 0.18 0.60 -0.75 4.56 4.43 1s4nB1 TYR 258 HB2 -0.12 0.01 0.02 -0.04 3.06 2.93 1s4nB1 TYR 258 HB3 -0.04 0.07 -0.13 -0.04 2.98 2.84 1s4nB1 TYR 258 HD2 -0.08 0.04 -0.30 -0.04 7.15 6.76 1s4nB1 TYR 258 HE2 -0.30 0.01 -0.12 -0.04 6.85 6.40 1s4nB1 ASP 259 H -0.55 0.19 0.07 -0.55 8.40 7.56 1s4nB1 ASP 259 HA -0.67 0.17 0.57 -0.75 4.63 3.94 1s4nB1 ASP 259 HB2 -0.68 0.14 0.10 -0.04 2.71 2.23 1s4nB1 ASP 259 HB3 -0.20 -0.03 0.18 -0.04 2.70 2.61 1s4nB1 VAL 260 H -0.41 0.28 0.14 -0.55 8.24 7.70 1s4nB1 VAL 260 HA -0.12 0.08 0.33 -0.75 4.13 3.67 1s4nB1 VAL 260 HB -0.80 0.02 0.05 -0.04 2.12 1.35 1s4nB1 VAL 260 HG13 -0.74 0.01 -0.14 -0.04 0.97 0.06 1s4nB1 VAL 260 HG23 -0.81 0.04 -0.02 -0.04 0.95 0.12 1s4nB1 PHE 261 H -0.53 0.15 -0.10 -0.55 8.34 7.31 1s4nB1 PHE 261 HA -0.62 0.11 0.34 -0.75 4.62 3.70 1s4nB1 PHE 261 HB2 -0.57 0.00 0.00 -0.04 3.15 2.54 1s4nB1 PHE 261 HB3 -0.70 0.07 -0.12 -0.04 3.06 2.27 1s4nB1 PHE 261 HD2 -1.02 0.04 -0.11 -0.04 7.28 6.15 1s4nB1 PHE 261 HE2 -0.53 0.07 -0.32 -0.04 7.38 6.56 1s4nB1 PHE 261 HZ -0.38 0.07 -0.29 -0.04 7.32 6.67 1s4nB1 LYS 262 H -0.05 0.07 -0.27 -0.55 8.42 7.60 1s4nB1 LYS 262 HA -0.12 0.10 0.39 -0.75 4.32 3.94 1s4nB1 LYS 262 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 1s4nB1 LYS 262 HB3 -0.01 0.07 0.06 -0.04 1.79 1.87 1s4nB1 LYS 262 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.28 1s4nB1 LYS 262 HG3 -0.01 0.03 0.07 -0.04 1.46 1.50 1s4nB1 LYS 262 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1s4nB1 LYS 262 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 1s4nB1 LYS 262 HE2 0.07 0.04 0.06 -0.04 2.99 3.12 1s4nB1 LYS 262 HE3 0.09 -0.06 0.05 -0.04 2.99 3.03 1s4nB1 TRP 263 H 0.11 0.36 -0.35 -0.55 7.97 7.54 1s4nB1 TRP 263 HA -0.12 0.02 0.35 -0.75 4.62 4.12 1s4nB1 TRP 263 HB2 0.09 0.02 0.02 -0.04 3.23 3.32 1s4nB1 TRP 263 HB3 0.01 0.12 0.06 -0.04 3.23 3.38 1s4nB1 TRP 263 HD1 -0.24 -0.01 -0.05 -0.04 7.22 6.89 1s4nB1 TRP 263 HE1 -0.24 -0.01 -0.06 -0.04 10.20 9.85 1s4nB1 TRP 263 HE3 -0.10 0.08 -0.29 -0.04 7.59 7.24 1s4nB1 TRP 263 HZ2 -0.34 -0.01 -0.06 -0.04 7.44 6.99 1s4nB1 TRP 263 HZ3 -0.77 -0.00 -0.17 -0.04 7.13 6.15 1s4nB1 TRP 263 HH2 -1.33 0.02 -0.10 -0.04 7.19 5.74 1s4nB1 MET 264 H -0.05 0.55 -0.17 -0.55 8.47 8.26 1s4nB1 MET 264 HA -0.26 -0.02 0.32 -0.75 4.52 3.80 1s4nB1 MET 264 HB2 -0.86 0.12 0.13 -0.04 2.15 1.50 1s4nB1 MET 264 HB3 -0.27 0.09 -0.09 -0.04 2.03 1.73 1s4nB1 MET 264 HG2 0.16 0.13 -0.02 -0.04 2.63 2.86 1s4nB1 MET 264 HG3 -0.08 -0.06 -0.16 -0.04 2.56 2.21 1s4nB1 MET 264 HE3 0.24 0.02 -0.39 -0.04 2.10 1.92 1s4nB1 GLN 265 H -0.54 0.52 -0.17 -0.55 8.47 7.73 1s4nB1 GLN 265 HA 0.32 0.06 0.38 -0.75 4.36 4.37 1s4nB1 GLN 265 HB2 -0.13 -0.01 0.10 -0.04 2.15 2.07 1s4nB1 GLN 265 HB3 -0.14 0.08 0.19 -0.04 2.02 2.11 1s4nB1 GLN 265 HG2 0.09 -0.05 -0.27 -0.04 2.40 2.12 1s4nB1 GLN 265 HG3 0.38 0.12 0.14 -0.04 2.39 2.99 1s4nB1 GLN 265 HE21 0.05 0.01 0.04 -0.04 6.97 7.03 1s4nB1 GLN 265 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.60 1s4nB1 GLU 266 H -0.27 0.57 -0.04 -0.55 8.60 8.31 1s4nB1 GLU 266 HA -0.18 0.04 0.48 -0.75 4.29 3.88 1s4nB1 GLU 266 HB2 -0.32 0.04 0.10 -0.04 2.09 1.87 1s4nB1 GLU 266 HB3 -0.22 -0.06 0.05 -0.04 1.99 1.72 1s4nB1 GLU 266 HG2 -0.11 0.16 0.09 -0.04 2.34 2.44 1s4nB1 GLU 266 HG3 -0.09 -0.08 0.00 -0.04 2.34 2.13 1s4nB1 ASN 267 H -0.68 0.44 -0.36 -0.55 8.53 7.39 1s4nB1 ASN 267 HA -0.50 0.12 0.79 -0.75 4.76 4.42 1s4nB1 ASN 267 HB2 -1.67 0.15 0.06 -0.04 2.88 1.38 1s4nB1 ASN 267 HB3 -0.94 -0.05 0.09 -0.04 2.79 1.85 1s4nB1 ASN 267 HD21 -0.96 -0.11 -0.06 -0.04 7.03 5.86 1s4nB1 ASN 267 HD22 -2.11 0.43 0.07 -0.04 7.74 6.09 1s4nB1 GLU 268 H -0.56 0.27 -0.49 -0.55 8.60 7.28 1s4nB1 GLU 268 HA -1.70 0.06 0.31 -0.75 4.29 2.21 1s4nB1 GLU 268 HB2 -0.50 0.06 -0.08 -0.04 2.09 1.53 1s4nB1 GLU 268 HB3 -1.09 -0.10 0.13 -0.04 1.99 0.89 1s4nB1 GLU 268 HG2 -0.84 0.14 0.05 -0.04 2.34 1.64 1s4nB1 GLU 268 HG3 -0.43 0.05 -0.23 -0.04 2.34 1.68 1s4nB1 LYS 269 H -0.23 0.45 -0.04 -0.55 8.42 8.05 1s4nB1 LYS 269 HA -0.02 0.18 0.81 -0.75 4.32 4.53 1s4nB1 LYS 269 HB2 -0.02 -0.10 -0.06 -0.04 1.87 1.65 1s4nB1 LYS 269 HB3 0.06 -0.04 -0.14 -0.04 1.79 1.63 1s4nB1 LYS 269 HG2 -0.53 0.04 -0.31 -0.04 1.46 0.62 1s4nB1 LYS 269 HG3 -0.30 -0.13 -0.15 -0.04 1.46 0.83 1s4nB1 LYS 269 HD2 -0.00 -0.06 -0.26 -0.04 1.69 1.32 1s4nB1 LYS 269 HD3 -0.14 0.19 -0.12 -0.04 1.68 1.57 1s4nB1 LYS 269 HE2 -0.30 0.09 -0.03 -0.04 2.99 2.70 1s4nB1 LYS 269 HE3 -0.09 -0.18 -0.07 -0.04 2.99 2.61 1s4nB1 VAL 270 H 0.13 0.69 0.34 -0.55 8.24 8.85 1s4nB1 VAL 270 HA 0.18 0.17 0.96 -0.75 4.13 4.69 1s4nB1 VAL 270 HB 0.04 0.07 0.11 -0.04 2.12 2.30 1s4nB1 VAL 270 HG13 -0.19 -0.03 -0.07 -0.04 0.97 0.63 1s4nB1 VAL 270 HG23 0.09 0.02 -0.10 -0.04 0.95 0.91 1s4nB1 TYR 271 H 0.16 0.50 0.29 -0.55 8.29 8.68 1s4nB1 TYR 271 HA -0.00 0.12 1.02 -0.75 4.56 4.94 1s4nB1 TYR 271 HB2 -0.13 0.00 -0.13 -0.04 3.06 2.76 1s4nB1 TYR 271 HB3 -0.08 -0.03 0.13 -0.04 2.98 2.96 1s4nB1 TYR 271 HD2 -0.20 -0.02 -0.15 -0.04 7.15 6.74 1s4nB1 TYR 271 HE2 0.07 -0.04 -0.16 -0.04 6.85 6.68 1s4nB1 GLY 272 H -0.24 0.52 0.26 -0.55 8.43 8.43 1s4nB1 GLY 272 HA2 -0.02 0.35 1.13 -0.51 4.01 4.96 1s4nB1 GLY 272 HA3 0.16 0.01 0.35 -0.51 4.01 4.02 1s4nB1 PHE 273 H -0.31 0.56 0.39 -0.55 8.34 8.43 1s4nB1 PHE 273 HA 0.16 0.21 0.74 -0.75 4.62 4.98 1s4nB1 PHE 273 HB2 0.14 0.02 0.05 -0.04 3.15 3.32 1s4nB1 PHE 273 HB3 -0.09 0.02 -0.31 -0.04 3.06 2.64 1s4nB1 PHE 273 HD2 -0.15 0.05 -0.34 -0.04 7.28 6.80 1s4nB1 PHE 273 HE2 -0.54 -0.00 -0.31 -0.04 7.38 6.48 1s4nB1 PHE 273 HZ -1.67 -0.02 -0.18 -0.04 7.32 5.42 1s4nB1 THR 274 H 0.11 0.20 0.08 -0.55 8.28 8.12 1s4nB1 THR 274 HA -0.22 0.14 0.86 -0.75 4.39 4.41 1s4nB1 THR 274 HB -0.16 0.01 0.06 -0.04 4.32 4.19 1s4nB1 THR 274 HG23 -1.05 0.04 -0.12 -0.04 1.22 0.05 1s4nB1 VAL 275 H 0.27 0.13 0.16 -0.55 8.24 8.24 1s4nB1 VAL 275 HA 0.23 0.09 0.55 -0.75 4.13 4.25 1s4nB1 VAL 275 HB 0.78 -0.02 0.09 -0.04 2.12 2.93 1s4nB1 VAL 275 HG13 0.08 0.00 -0.13 -0.04 0.97 0.88 1s4nB1 VAL 275 HG23 0.50 0.02 -0.15 -0.04 0.95 1.28 1s4nB1 SER 276 H 0.06 0.24 0.27 -0.55 8.46 8.49 1s4nB1 SER 276 HA 0.01 0.16 0.88 -0.75 4.49 4.78 1s4nB1 SER 276 HB2 -0.02 0.14 -0.01 -0.04 3.95 4.02 1s4nB1 SER 276 HB3 0.12 0.05 -0.17 -0.04 3.93 3.89 1s4nB1 ILE 277 H -0.56 0.65 0.31 -0.55 8.25 8.09 1s4nB1 ILE 277 HA -0.43 0.14 0.74 -0.75 4.18 3.88 1s4nB1 ILE 277 HB -0.52 -0.00 -0.27 -0.04 1.89 1.06 1s4nB1 ILE 277 HG12 -0.52 0.13 -0.37 -0.04 1.49 0.69 1s4nB1 ILE 277 HG13 -0.53 -0.18 -0.61 -0.04 1.21 -0.15 1s4nB1 ILE 277 HG23 -0.36 0.00 0.07 -0.04 0.93 0.60 1s4nB1 ILE 277 HD13 -1.46 -0.01 -0.13 -0.04 0.88 -0.76 1s4nB1 HIS 278 H -0.68 0.42 0.20 -0.55 8.41 7.81 1s4nB1 HIS 278 HA -0.39 0.12 0.42 -0.75 4.63 4.03 1s4nB1 HIS 278 HB2 -1.10 -0.05 0.12 -0.04 3.26 2.20 1s4nB1 HIS 278 HB3 -0.41 0.05 -0.01 -0.04 3.20 2.79 1s4nB1 HIS 278 HD2 -0.35 0.31 0.05 -0.04 6.97 6.94 1s4nB1 HIS 278 HE1 -0.24 0.37 -0.05 -0.04 7.75 7.80 1s4nB1 GLU 279 H -0.10 0.55 0.22 -0.55 8.60 8.72 1s4nB1 GLU 279 HA 0.00 0.04 0.45 -0.75 4.29 4.03 1s4nB1 GLU 279 HB2 -0.22 0.05 0.03 -0.04 2.09 1.91 1s4nB1 GLU 279 HB3 -0.09 -0.03 0.00 -0.04 1.99 1.84 1s4nB1 GLU 279 HG2 -0.04 -0.05 -0.08 -0.04 2.34 2.13 1s4nB1 GLU 279 HG3 0.03 0.15 -0.27 -0.04 2.34 2.21 1s4nB1 TYR 280 H -0.00 0.13 0.12 -0.55 8.29 7.98 1s4nB1 TYR 280 HA 0.10 0.13 0.57 -0.75 4.56 4.60 1s4nB1 TYR 280 HB2 0.04 -0.02 0.19 -0.04 3.06 3.22 1s4nB1 TYR 280 HB3 0.03 -0.02 0.07 -0.04 2.98 3.02 1s4nB1 TYR 280 HD2 0.15 0.00 0.05 -0.04 7.15 7.32 1s4nB1 TYR 280 HE2 0.15 0.01 0.02 -0.04 6.85 6.99 1s4nB1 GLU 281 H 0.11 0.26 0.14 -0.55 8.60 8.55 1s4nB1 GLU 281 HA 0.05 0.05 0.20 -0.75 4.29 3.84 1s4nB1 GLU 281 HB2 0.03 0.07 0.13 -0.04 2.09 2.27 1s4nB1 GLU 281 HB3 0.04 0.03 -0.04 -0.04 1.99 1.98 1s4nB1 GLU 281 HG2 0.04 -0.05 -0.01 -0.04 2.34 2.28 1s4nB1 GLU 281 HG3 -0.03 0.07 -0.01 -0.04 2.34 2.32 1s4nB1 VAL 282 H 0.05 0.08 -0.29 -0.55 8.24 7.53 1s4nB1 VAL 282 HA 0.02 0.08 0.30 -0.75 4.13 3.78 1s4nB1 VAL 282 HB 0.01 -0.02 0.06 -0.04 2.12 2.14 1s4nB1 VAL 282 HG13 -0.21 0.01 -0.15 -0.04 0.97 0.58 1s4nB1 VAL 282 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 1s4nB1 THR 283 H -0.03 0.36 -0.47 -0.55 8.28 7.60 1s4nB1 THR 283 HA -0.23 0.16 0.54 -0.75 4.39 4.12 1s4nB1 THR 283 HB 0.11 0.17 0.03 -0.04 4.32 4.60 1s4nB1 THR 283 HG23 -0.18 -0.02 -0.04 -0.04 1.22 0.94 1s4nB1 ILE 284 H 0.10 0.45 -0.22 -0.55 8.25 8.03 1s4nB1 ILE 284 HA 0.50 0.11 0.82 -0.75 4.18 4.86 1s4nB1 ILE 284 HB -0.11 -0.15 0.16 -0.04 1.89 1.75 1s4nB1 ILE 284 HG12 0.07 0.05 -0.12 -0.04 1.49 1.45 1s4nB1 ILE 284 HG13 0.10 0.17 -0.05 -0.04 1.21 1.38 1s4nB1 ILE 284 HG23 0.09 -0.00 -0.24 -0.04 0.93 0.74 1s4nB1 ILE 284 HD13 0.16 -0.02 -0.06 -0.04 0.88 0.92 1s4nB1 PRO 285 HA 0.13 0.08 0.39 -0.51 4.44 4.53 1s4nB1 PRO 285 HB2 0.14 0.02 -0.05 -0.04 2.28 2.35 1s4nB1 PRO 285 HB3 0.10 0.03 0.06 -0.04 2.02 2.17 1s4nB1 PRO 285 HG2 0.12 0.08 0.02 -0.04 2.03 2.21 1s4nB1 PRO 285 HG3 0.09 0.08 0.03 -0.04 2.03 2.19 1s4nB1 PRO 285 HD2 0.26 0.03 -0.07 -0.04 3.68 3.86 1s4nB1 PRO 285 HD3 0.15 0.16 -0.50 -0.04 3.65 3.43 1s4nB1 THR 286 H 0.37 0.11 -0.26 -0.55 8.28 7.95 1s4nB1 THR 286 HA 0.17 0.30 1.15 -0.75 4.39 5.27 1s4nB1 THR 286 HB 0.21 -0.01 0.14 -0.04 4.32 4.61 1s4nB1 THR 286 HG23 0.15 0.03 -0.12 -0.04 1.22 1.24 1s4nB1 LEU 287 H 0.08 0.34 -0.20 -0.55 8.37 8.05 1s4nB1 LEU 287 HA -0.77 0.07 0.35 -0.75 4.35 3.24 1s4nB1 LEU 287 HB2 -1.40 -0.04 0.08 -0.04 1.64 0.24 1s4nB1 LEU 287 HB3 -0.32 0.11 0.10 -0.04 1.64 1.50 1s4nB1 LEU 287 HG -0.41 0.03 -0.31 -0.04 1.64 0.91 1s4nB1 LEU 287 HD13 -1.28 -0.00 -0.01 -0.04 0.93 -0.40 1s4nB1 LEU 287 HD23 -0.47 0.00 -0.13 -0.04 0.89 0.26 1s4nB1 TRP 288 H 0.16 0.22 -0.16 -0.55 7.97 7.64 1s4nB1 TRP 288 HA -0.25 0.11 0.38 -0.75 4.62 4.11 1s4nB1 TRP 288 HB2 -0.08 -0.01 0.08 -0.04 3.23 3.17 1s4nB1 TRP 288 HB3 -0.01 0.04 0.05 -0.04 3.23 3.28 1s4nB1 TRP 288 HD1 0.01 0.08 -0.18 -0.04 7.22 7.09 1s4nB1 TRP 288 HE1 0.00 0.52 -0.48 -0.04 10.20 10.20 1s4nB1 TRP 288 HE3 -0.79 -0.04 -0.04 -0.04 7.59 6.69 1s4nB1 TRP 288 HZ2 -0.02 -0.07 -0.15 -0.04 7.44 7.16 1s4nB1 TRP 288 HZ3 -0.42 0.02 -0.05 -0.04 7.13 6.65 1s4nB1 TRP 288 HH2 -0.08 0.01 -0.11 -0.04 7.19 6.98 1s4nB1 GLN 289 H 0.14 0.13 -0.20 -0.55 8.47 7.99 1s4nB1 GLN 289 HA -0.04 0.12 0.44 -0.75 4.36 4.12 1s4nB1 GLN 289 HB2 0.11 -0.01 0.14 -0.04 2.15 2.35 1s4nB1 GLN 289 HB3 0.07 0.06 -0.01 -0.04 2.02 2.09 1s4nB1 GLN 289 HG2 0.11 0.03 0.05 -0.04 2.40 2.55 1s4nB1 GLN 289 HG3 0.08 0.01 0.03 -0.04 2.39 2.47 1s4nB1 GLN 289 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1s4nB1 GLN 289 HE22 0.06 0.05 0.02 -0.04 7.69 7.78 1s4nB1 THR 290 H -0.00 0.46 -0.18 -0.55 8.28 8.01 1s4nB1 THR 290 HA 0.03 0.04 0.37 -0.75 4.39 4.08 1s4nB1 THR 290 HB -0.14 0.09 0.10 -0.04 4.32 4.33 1s4nB1 THR 290 HG23 0.06 -0.01 -0.13 -0.04 1.22 1.09 1s4nB1 SER 291 H -0.20 0.41 -0.27 -0.55 8.46 7.85 1s4nB1 SER 291 HA 0.11 0.05 0.45 -0.75 4.49 4.35 1s4nB1 SER 291 HB2 -0.56 0.07 0.12 -0.04 3.95 3.54 1s4nB1 SER 291 HB3 -0.33 -0.02 -0.03 -0.04 3.93 3.51 1s4nB1 MET 292 H -0.45 0.56 -0.09 -0.55 8.47 7.94 1s4nB1 MET 292 HA -0.32 0.03 0.43 -0.75 4.52 3.91 1s4nB1 MET 292 HB2 -0.28 0.05 0.13 -0.04 2.15 2.01 1s4nB1 MET 292 HB3 -0.20 -0.02 0.00 -0.04 2.03 1.77 1s4nB1 MET 292 HG2 -1.61 0.13 0.05 -0.04 2.63 1.16 1s4nB1 MET 292 HG3 -0.48 0.12 -0.01 -0.04 2.56 2.15 1s4nB1 MET 292 HE3 -1.05 -0.02 -0.17 -0.04 2.10 0.82 1s4nB1 ASP 293 H -0.07 0.55 -0.21 -0.55 8.40 8.13 1s4nB1 ASP 293 HA -0.03 0.03 0.45 -0.75 4.63 4.33 1s4nB1 ASP 293 HB2 0.03 0.11 0.13 -0.04 2.71 2.94 1s4nB1 ASP 293 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.63 1s4nB1 PHE 294 H 0.15 0.40 -0.30 -0.55 8.34 8.05 1s4nB1 PHE 294 HA 0.02 0.00 0.34 -0.75 4.62 4.24 1s4nB1 PHE 294 HB2 0.10 0.02 0.12 -0.04 3.15 3.34 1s4nB1 PHE 294 HB3 0.08 0.22 0.17 -0.04 3.06 3.49 1s4nB1 PHE 294 HD2 0.13 0.01 -0.09 -0.04 7.28 7.30 1s4nB1 PHE 294 HE2 0.10 -0.00 -0.15 -0.04 7.38 7.29 1s4nB1 PHE 294 HZ 0.08 0.02 -0.07 -0.04 7.32 7.31 1s4nB1 ILE 295 H 0.05 0.43 -0.23 -0.55 8.25 7.95 1s4nB1 ILE 295 HA -0.12 0.06 0.28 -0.75 4.18 3.63 1s4nB1 ILE 295 HB -0.08 0.07 0.08 -0.04 1.89 1.92 1s4nB1 ILE 295 HG12 0.06 0.22 0.01 -0.04 1.49 1.74 1s4nB1 ILE 295 HG13 -0.07 -0.06 -0.07 -0.04 1.21 0.97 1s4nB1 ILE 295 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1s4nB1 ILE 295 HD13 0.29 -0.01 -0.15 -0.04 0.88 0.97 1s4nB1 LYS 296 H -0.07 0.45 -0.32 -0.55 8.42 7.93 1s4nB1 LYS 296 HA -0.07 0.01 0.39 -0.75 4.32 3.89 1s4nB1 LYS 296 HB2 -0.05 0.15 0.19 -0.04 1.87 2.11 1s4nB1 LYS 296 HB3 -0.05 0.03 0.06 -0.04 1.79 1.79 1s4nB1 LYS 296 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 1s4nB1 LYS 296 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 1s4nB1 LYS 296 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 1s4nB1 LYS 296 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.57 1s4nB1 LYS 296 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.94 1s4nB1 LYS 296 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1s4nB1 LYS 297 H -0.13 0.45 -0.23 -0.55 8.42 7.96 1s4nB1 LYS 297 HA -0.11 0.06 0.58 -0.75 4.32 4.09 1s4nB1 LYS 297 HB2 -0.14 0.08 0.06 -0.04 1.87 1.84 1s4nB1 LYS 297 HB3 -0.10 -0.08 0.08 -0.04 1.79 1.65 1s4nB1 LYS 297 HG2 -0.04 0.19 0.03 -0.04 1.46 1.60 1s4nB1 LYS 297 HG3 -0.03 -0.07 -0.01 -0.04 1.46 1.30 1s4nB1 LYS 297 HD2 -0.06 -0.02 0.02 -0.04 1.69 1.60 1s4nB1 LYS 297 HD3 -0.05 0.02 -0.19 -0.04 1.68 1.42 1s4nB1 LYS 297 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1s4nB1 LYS 297 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1s4nB1 ASN 298 H -0.30 0.30 -0.43 -0.55 8.53 7.55 1s4nB1 ASN 298 HA -0.35 0.10 0.79 -0.75 4.76 4.54 1s4nB1 ASN 298 HB2 -0.83 0.12 0.10 -0.04 2.88 2.24 1s4nB1 ASN 298 HB3 -0.69 -0.14 0.13 -0.04 2.79 2.04 1s4nB1 ASN 298 HD21 -0.22 -0.06 -0.12 -0.04 7.03 6.59 1s4nB1 ASN 298 HD22 -0.91 0.32 -0.01 -0.04 7.74 7.10 1s4nB1 PRO 299 HA -0.09 0.11 0.43 -0.51 4.44 4.37 1s4nB1 PRO 299 HB2 -0.08 -0.02 0.01 -0.04 2.28 2.15 1s4nB1 PRO 299 HB3 -0.08 0.09 0.12 -0.04 2.02 2.11 1s4nB1 PRO 299 HG2 -0.13 -0.06 0.00 -0.04 2.03 1.80 1s4nB1 PRO 299 HG3 -0.10 0.04 0.03 -0.04 2.03 1.96 1s4nB1 PRO 299 HD2 -0.20 0.13 -0.13 -0.04 3.68 3.45 1s4nB1 PRO 299 HD3 -0.14 0.37 -0.25 -0.04 3.65 3.59 1s4nB1 GLU 300 H -0.27 0.09 -0.40 -0.55 8.60 7.47 1s4nB1 GLU 300 HA -0.09 0.11 0.45 -0.75 4.29 4.00 1s4nB1 GLU 300 HB2 -0.14 0.00 0.06 -0.04 2.09 1.97 1s4nB1 GLU 300 HB3 -0.18 -0.01 0.05 -0.04 1.99 1.81 1s4nB1 GLU 300 HG2 -0.87 0.04 -0.22 -0.04 2.34 1.26 1s4nB1 GLU 300 HG3 -0.38 -0.00 -0.07 -0.04 2.34 1.85 1s4nB1 TYR 301 H -0.23 0.55 -0.22 -0.55 8.29 7.84 1s4nB1 TYR 301 HA -0.12 0.04 0.61 -0.75 4.56 4.34 1s4nB1 TYR 301 HB2 -0.21 0.18 0.05 -0.04 3.06 3.05 1s4nB1 TYR 301 HB3 -0.57 -0.08 0.07 -0.04 2.98 2.37 1s4nB1 TYR 301 HD2 -0.23 0.07 -0.05 -0.04 7.15 6.90 1s4nB1 TYR 301 HE2 -0.05 0.02 -0.06 -0.04 6.85 6.71 1s4nB1 LEU 302 H 0.05 0.28 -0.34 -0.55 8.37 7.81 1s4nB1 LEU 302 HA 0.21 0.17 0.58 -0.75 4.35 4.55 1s4nB1 LEU 302 HB2 0.06 -0.06 0.05 -0.04 1.64 1.65 1s4nB1 LEU 302 HB3 0.03 0.11 0.16 -0.04 1.64 1.89 1s4nB1 LEU 302 HG 0.05 0.08 -0.19 -0.04 1.64 1.53 1s4nB1 LEU 302 HD13 0.06 0.03 0.03 -0.04 0.93 1.01 1s4nB1 LEU 302 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 1s4nB1 ASP 303 H 0.14 0.52 0.26 -0.55 8.40 8.78 1s4nB1 ASP 303 HA 0.06 0.02 0.41 -0.75 4.63 4.36 1s4nB1 ASP 303 HB2 0.09 0.21 -0.35 -0.04 2.71 2.61 1s4nB1 ASP 303 HB3 0.07 0.08 -0.35 -0.04 2.70 2.46 1s4nB1 GLU 304 H 0.03 0.13 0.17 -0.55 8.60 8.38 1s4nB1 GLU 304 HA 0.02 0.12 0.38 -0.75 4.29 4.05 1s4nB1 GLU 304 HB2 0.01 0.00 0.07 -0.04 2.09 2.13 1s4nB1 GLU 304 HB3 0.01 0.06 0.15 -0.04 1.99 2.17 1s4nB1 GLU 304 HG2 0.02 -0.08 0.02 -0.04 2.34 2.25 1s4nB1 GLU 304 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1s4nB1 ASN 305 H 0.03 0.02 -0.36 -0.55 8.53 7.67 1s4nB1 ASN 305 HA 0.02 0.28 0.99 -0.75 4.76 5.30 1s4nB1 ASN 305 HB2 0.02 -0.09 0.17 -0.04 2.88 2.94 1s4nB1 ASN 305 HB3 0.01 0.01 0.26 -0.04 2.79 3.02 1s4nB1 ASN 305 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1s4nB1 ASN 305 HD22 0.01 0.06 0.06 -0.04 7.74 7.82 1s4nB1 ASN 306 H 0.04 0.34 -0.25 -0.55 8.53 8.12 1s4nB1 ASN 306 HA 0.04 0.25 0.49 -0.75 4.76 4.79 1s4nB1 ASN 306 HB2 0.05 0.22 0.29 -0.04 2.88 3.40 1s4nB1 ASN 306 HB3 0.06 0.13 0.09 -0.04 2.79 3.03 1s4nB1 ASN 306 HD21 0.04 -0.12 -0.01 -0.04 7.03 6.91 1s4nB1 ASN 306 HD22 0.05 0.22 0.05 -0.04 7.74 8.03 1s4nB1 LEU 307 H 0.06 0.68 0.26 -0.55 8.37 8.83 1s4nB1 LEU 307 HA 0.06 0.21 0.86 -0.75 4.35 4.73 1s4nB1 LEU 307 HB2 0.09 0.09 0.19 -0.04 1.64 1.97 1s4nB1 LEU 307 HB3 0.17 -0.11 0.28 -0.04 1.64 1.94 1s4nB1 LEU 307 HG 0.04 0.07 0.02 -0.04 1.64 1.74 1s4nB1 LEU 307 HD13 0.13 -0.03 -0.00 -0.04 0.93 0.98 1s4nB1 LEU 307 HD23 -0.04 0.00 -0.10 -0.04 0.89 0.71 1s4nB1 MET 308 H 0.07 0.27 -0.31 -0.55 8.47 7.95 1s4nB1 MET 308 HA 0.14 0.06 0.37 -0.75 4.52 4.33 1s4nB1 MET 308 HB2 0.09 0.10 0.03 -0.04 2.15 2.32 1s4nB1 MET 308 HB3 0.07 0.06 0.03 -0.04 2.03 2.15 1s4nB1 MET 308 HG2 0.11 0.07 -0.19 -0.04 2.63 2.58 1s4nB1 MET 308 HG3 0.11 -0.06 -0.35 -0.04 2.56 2.22 1s4nB1 MET 308 HE3 0.09 0.05 -0.11 -0.04 2.10 2.08 1s4nB1 SER 309 H 0.07 0.20 -0.23 -0.55 8.46 7.94 1s4nB1 SER 309 HA 0.03 0.19 0.45 -0.75 4.49 4.41 1s4nB1 SER 309 HB2 0.04 0.06 0.04 -0.04 3.95 4.05 1s4nB1 SER 309 HB3 0.02 0.03 0.06 -0.04 3.93 4.00 1s4nB1 PHE 310 H 0.19 0.39 -0.48 -0.55 8.34 7.89 1s4nB1 PHE 310 HA -0.05 0.14 0.49 -0.75 4.62 4.45 1s4nB1 PHE 310 HB2 0.03 0.00 0.01 -0.04 3.15 3.15 1s4nB1 PHE 310 HB3 0.01 0.20 0.08 -0.04 3.06 3.32 1s4nB1 PHE 310 HD2 -0.10 0.04 -0.31 -0.04 7.28 6.87 1s4nB1 PHE 310 HE2 -0.61 0.00 -0.21 -0.04 7.38 6.52 1s4nB1 PHE 310 HZ -0.60 -0.06 -0.36 -0.04 7.32 6.26 1s4nB1 LEU 311 H 0.07 0.31 -0.13 -0.55 8.37 8.07 1s4nB1 LEU 311 HA -0.31 0.09 0.58 -0.75 4.35 3.96 1s4nB1 LEU 311 HB2 0.19 0.10 0.07 -0.04 1.64 1.96 1s4nB1 LEU 311 HB3 0.09 -0.13 0.08 -0.04 1.64 1.64 1s4nB1 LEU 311 HG 0.21 0.06 -0.03 -0.04 1.64 1.83 1s4nB1 LEU 311 HD13 0.22 -0.00 -0.06 -0.04 0.93 1.04 1s4nB1 LEU 311 HD23 0.09 0.01 -0.16 -0.04 0.89 0.80 1s4nB1 SER 312 H -0.06 0.49 -0.05 -0.55 8.46 8.29 1s4nB1 SER 312 HA -0.22 0.05 0.92 -0.75 4.49 4.48 1s4nB1 SER 312 HB2 -0.10 0.13 -0.23 -0.04 3.95 3.70 1s4nB1 SER 312 HB3 0.07 0.07 -0.03 -0.04 3.93 3.99 1s4nB1 ASN 313 H -0.11 0.15 0.13 -0.55 8.53 8.16 1s4nB1 ASN 313 HA -0.04 0.27 0.77 -0.75 4.76 5.00 1s4nB1 ASN 313 HB2 -0.06 -0.02 0.02 -0.04 2.88 2.77 1s4nB1 ASN 313 HB3 -0.04 0.04 0.10 -0.04 2.79 2.85 1s4nB1 ASN 313 HD21 -0.10 0.05 -0.02 -0.04 7.03 6.92 1s4nB1 ASN 313 HD22 -0.08 -0.01 -0.01 -0.04 7.74 7.59 1s4nB1 ASP 314 H -0.03 -0.02 -0.06 -0.55 8.40 7.74 1s4nB1 ASP 314 HA 0.01 0.35 0.93 -0.75 4.63 5.16 1s4nB1 ASP 314 HB2 0.02 0.07 0.18 -0.04 2.71 2.93 1s4nB1 ASP 314 HB3 -0.01 0.09 -0.05 -0.04 2.70 2.69 1s4nB1 ASN 315 H 0.03 0.23 -0.34 -0.55 8.53 7.90 1s4nB1 ASN 315 HA 0.07 0.07 0.19 -0.75 4.76 4.34 1s4nB1 ASN 315 HB2 0.05 0.16 -0.07 -0.04 2.88 2.97 1s4nB1 ASN 315 HB3 0.05 0.04 0.17 -0.04 2.79 3.00 1s4nB1 ASN 315 HD21 0.02 0.03 -0.09 -0.04 7.03 6.94 1s4nB1 ASN 315 HD22 0.02 0.03 -0.22 -0.04 7.74 7.54 1s4nB1 GLY 316 H 0.15 -0.03 -0.27 -0.55 8.43 7.73 1s4nB1 GLY 316 HA2 0.61 0.01 0.18 -0.51 4.01 4.29 1s4nB1 GLY 316 HA3 0.22 0.29 0.72 -0.51 4.01 4.73 1s4nB1 LYS 317 H 0.14 0.30 -0.37 -0.55 8.42 7.93 1s4nB1 LYS 317 HA 0.17 0.09 0.37 -0.75 4.32 4.20 1s4nB1 LYS 317 HB2 0.06 -0.10 0.09 -0.04 1.87 1.88 1s4nB1 LYS 317 HB3 0.07 -0.02 -0.03 -0.04 1.79 1.77 1s4nB1 LYS 317 HG2 0.07 -0.02 0.01 -0.04 1.46 1.48 1s4nB1 LYS 317 HG3 0.07 0.12 0.01 -0.04 1.46 1.63 1s4nB1 LYS 317 HD2 0.03 0.07 0.06 -0.04 1.69 1.82 1s4nB1 LYS 317 HD3 0.03 -0.06 0.01 -0.04 1.68 1.62 1s4nB1 LYS 317 HE2 0.03 0.04 -0.00 -0.04 2.99 3.02 1s4nB1 LYS 317 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1s4nB1 THR 318 H 0.03 0.00 -0.11 -0.55 8.28 7.65 1s4nB1 THR 318 HA -0.06 0.25 0.84 -0.75 4.39 4.67 1s4nB1 THR 318 HB -0.13 0.07 0.02 -0.04 4.32 4.23 1s4nB1 THR 318 HG23 0.01 0.01 -0.23 -0.04 1.22 0.97 1s4nB1 TYR 319 H -0.62 0.16 0.12 -0.55 8.29 7.40 1s4nB1 TYR 319 HA -1.55 0.26 0.71 -0.75 4.56 3.23 1s4nB1 TYR 319 HB2 -1.57 0.01 0.08 -0.04 3.06 1.54 1s4nB1 TYR 319 HB3 -0.52 0.00 0.16 -0.04 2.98 2.58 1s4nB1 TYR 319 HD2 -0.54 0.16 0.12 -0.04 7.15 6.84 1s4nB1 TYR 319 HE2 -0.19 0.08 -0.01 -0.04 6.85 6.68 1s4nB1 ASN 320 H -0.47 0.85 0.38 -0.55 8.53 8.74 1s4nB1 ASN 320 HA -0.31 0.13 0.62 -0.75 4.76 4.44 1s4nB1 ASN 320 HB2 -0.21 0.02 0.10 -0.04 2.88 2.75 1s4nB1 ASN 320 HB3 -0.25 -0.14 0.00 -0.04 2.79 2.37 1s4nB1 ASN 320 HD21 -0.41 0.54 -0.20 -0.04 7.03 6.92 1s4nB1 ASN 320 HD22 -0.22 -0.07 -0.29 -0.04 7.74 7.12 1s4nB1 LEU 321 H -1.78 0.04 -0.28 -0.55 8.37 5.80 1s4nB1 LEU 321 HA -1.82 -0.01 0.24 -0.75 4.35 2.00 1s4nB1 LEU 321 HB2 -0.26 0.31 0.24 -0.04 1.64 1.89 1s4nB1 LEU 321 HB3 -0.30 -0.13 0.18 -0.04 1.64 1.35 1s4nB1 LEU 321 HG -0.34 0.06 -0.52 -0.04 1.64 0.80 1s4nB1 LEU 321 HD13 -0.09 0.05 -0.02 -0.04 0.93 0.83 1s4nB1 LEU 321 HD23 -0.28 -0.03 -0.10 -0.04 0.89 0.44 1s4nB1 CYS 322 H -0.70 0.06 -0.42 -0.55 8.50 6.89 1s4nB1 CYS 322 HA -0.69 0.14 0.45 -0.75 4.58 3.73 1s4nB1 CYS 322 HB2 -0.97 0.12 0.07 -0.04 2.97 2.15 1s4nB1 CYS 322 HB3 -1.59 -0.03 -0.15 -0.04 2.97 1.16 1s4nB1 HIS 323 H -0.47 0.49 0.31 -0.55 8.41 8.19 1s4nB1 HIS 323 HA -0.17 0.10 0.48 -0.75 4.63 4.29 1s4nB1 HIS 323 HB2 0.06 0.06 -0.11 -0.04 3.26 3.23 1s4nB1 HIS 323 HB3 0.04 0.06 -0.19 -0.04 3.20 3.07 1s4nB1 HIS 323 HD2 0.25 0.09 -0.37 -0.04 6.97 6.89 1s4nB1 HIS 323 HE1 -0.13 0.00 -0.60 -0.04 7.75 6.98 1s4nB1 PHE 324 H -0.13 0.16 0.09 -0.55 8.34 7.90 1s4nB1 PHE 324 HA -0.11 0.11 0.68 -0.75 4.62 4.54 1s4nB1 PHE 324 HB2 0.25 -0.01 -0.03 -0.04 3.15 3.33 1s4nB1 PHE 324 HB3 -0.04 0.07 -0.05 -0.04 3.06 2.99 1s4nB1 PHE 324 HD2 -1.02 -0.00 -0.10 -0.04 7.28 6.11 1s4nB1 PHE 324 HE2 -0.80 0.03 -0.10 -0.04 7.38 6.48 1s4nB1 PHE 324 HZ -0.45 0.05 -0.10 -0.04 7.32 6.77 1s4nB1 TRP 325 H 0.49 0.76 0.26 -0.55 7.97 8.93 1s4nB1 TRP 325 HA 0.25 -0.01 0.45 -0.75 4.62 4.55 1s4nB1 TRP 325 HB2 0.15 0.02 -0.20 -0.04 3.23 3.16 1s4nB1 TRP 325 HB3 0.25 -0.05 0.14 -0.04 3.23 3.53 1s4nB1 TRP 325 HD1 0.26 -0.03 -0.05 -0.04 7.22 7.37 1s4nB1 TRP 325 HE1 0.23 0.00 -0.05 -0.04 10.20 10.34 1s4nB1 TRP 325 HE3 0.30 -0.07 -0.04 -0.04 7.59 7.73 1s4nB1 TRP 325 HZ2 0.20 0.03 0.00 -0.04 7.44 7.63 1s4nB1 TRP 325 HZ3 0.20 0.10 0.06 -0.04 7.13 7.45 1s4nB1 TRP 325 HH2 0.17 0.28 -0.40 -0.04 7.19 7.21 1s4nB1 SER 326 H 0.38 0.13 0.15 -0.55 8.46 8.58 1s4nB1 SER 326 HA 0.35 0.21 0.06 -0.75 4.49 4.35 1s4nB1 SER 326 HB2 0.27 0.07 -0.05 -0.04 3.95 4.20 1s4nB1 SER 326 HB3 0.29 0.05 0.01 -0.04 3.93 4.24 1s4nB1 ASN 327 H -0.29 0.01 -0.47 -0.55 8.53 7.24 1s4nB1 ASN 327 HA -0.10 0.02 0.31 -0.75 4.76 4.23 1s4nB1 ASN 327 HB2 -0.80 0.00 -0.03 -0.04 2.88 2.01 1s4nB1 ASN 327 HB3 -0.35 0.03 -0.01 -0.04 2.79 2.42 1s4nB1 ASN 327 HD21 -0.90 -0.01 -0.03 -0.04 7.03 6.05 1s4nB1 ASN 327 HD22 -2.77 0.04 -0.05 -0.04 7.74 4.92 1s4nB1 PHE 328 H 0.19 0.42 -0.26 -0.55 8.34 8.14 1s4nB1 PHE 328 HA -0.07 0.35 1.01 -0.75 4.62 5.15 1s4nB1 PHE 328 HB2 -0.74 -0.02 -0.05 -0.04 3.15 2.31 1s4nB1 PHE 328 HB3 -0.10 -0.13 0.17 -0.04 3.06 2.96 1s4nB1 PHE 328 HD2 -0.86 -0.00 -0.29 -0.04 7.28 6.09 1s4nB1 PHE 328 HE2 -0.31 0.02 -0.21 -0.04 7.38 6.83 1s4nB1 PHE 328 HZ -0.85 -0.01 -0.14 -0.04 7.32 6.28 1s4nB1 GLU 329 H -0.30 0.35 0.15 -0.55 8.60 8.25 1s4nB1 GLU 329 HA -0.08 0.29 0.74 -0.75 4.29 4.48 1s4nB1 GLU 329 HB2 0.17 -0.07 0.02 -0.04 2.09 2.17 1s4nB1 GLU 329 HB3 -0.06 -0.02 -0.09 -0.04 1.99 1.78 1s4nB1 GLU 329 HG2 0.15 0.04 -0.05 -0.04 2.34 2.44 1s4nB1 GLU 329 HG3 0.25 0.09 -0.40 -0.04 2.34 2.23 1s4nB1 ILE 330 H -0.33 0.62 0.21 -0.55 8.25 8.19 1s4nB1 ILE 330 HA -0.52 0.33 1.05 -0.75 4.18 4.28 1s4nB1 ILE 330 HB -0.33 -0.06 0.14 -0.04 1.89 1.60 1s4nB1 ILE 330 HG12 -1.91 0.04 0.04 -0.04 1.49 -0.39 1s4nB1 ILE 330 HG13 -1.54 -0.07 -0.40 -0.04 1.21 -0.84 1s4nB1 ILE 330 HG23 -0.48 0.00 -0.14 -0.04 0.93 0.28 1s4nB1 ILE 330 HD13 -1.96 -0.02 -0.11 -0.04 0.88 -1.25 1s4nB1 ALA 331 H -0.64 0.47 0.26 -0.55 8.40 7.94 1s4nB1 ALA 331 HA 0.06 0.22 0.84 -0.75 4.34 4.70 1s4nB1 ALA 331 HB3 -0.15 -0.02 0.03 -0.04 1.41 1.24 1s4nB1 ASN 332 H -0.11 0.65 0.37 -0.55 8.53 8.89 1s4nB1 ASN 332 HA -0.48 0.29 0.97 -0.75 4.76 4.78 1s4nB1 ASN 332 HB2 -0.70 0.12 0.20 -0.04 2.88 2.45 1s4nB1 ASN 332 HB3 -0.44 -0.11 0.27 -0.04 2.79 2.47 1s4nB1 ASN 332 HD21 -1.09 0.03 0.01 -0.04 7.03 5.94 1s4nB1 ASN 332 HD22 -2.14 0.04 -0.03 -0.04 7.74 5.57 1s4nB1 LEU 333 H -0.09 0.56 0.19 -0.55 8.37 8.48 1s4nB1 LEU 333 HA 0.03 -0.05 0.30 -0.75 4.35 3.88 1s4nB1 LEU 333 HB2 -0.00 0.14 -0.04 -0.04 1.64 1.70 1s4nB1 LEU 333 HB3 0.07 0.06 -0.02 -0.04 1.64 1.71 1s4nB1 LEU 333 HG 0.47 -0.08 -0.24 -0.04 1.64 1.75 1s4nB1 LEU 333 HD13 0.23 0.02 -0.35 -0.04 0.93 0.80 1s4nB1 LEU 333 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.89 1s4nB1 ASN 334 H -0.36 0.17 -0.38 -0.55 8.53 7.41 1s4nB1 ASN 334 HA -0.20 0.08 0.39 -0.75 4.76 4.28 1s4nB1 ASN 334 HB2 -0.36 -0.04 0.01 -0.04 2.88 2.45 1s4nB1 ASN 334 HB3 -0.19 0.13 -0.04 -0.04 2.79 2.64 1s4nB1 ASN 334 HD21 -0.27 0.03 0.10 -0.04 7.03 6.85 1s4nB1 ASN 334 HD22 -0.47 -0.02 0.11 -0.04 7.74 7.32 1s4nB1 LEU 335 H -0.55 0.53 -0.25 -0.55 8.37 7.56 1s4nB1 LEU 335 HA -0.38 0.05 0.48 -0.75 4.35 3.75 1s4nB1 LEU 335 HB2 -0.55 -0.01 0.07 -0.04 1.64 1.11 1s4nB1 LEU 335 HB3 -1.21 0.10 0.12 -0.04 1.64 0.61 1s4nB1 LEU 335 HG -1.17 -0.01 -0.31 -0.04 1.64 0.11 1s4nB1 LEU 335 HD13 -0.20 -0.01 -0.08 -0.04 0.93 0.60 1s4nB1 LEU 335 HD23 -0.92 -0.01 -0.10 -0.04 0.89 -0.18 1s4nB1 TRP 336 H -1.02 0.20 -0.12 -0.55 7.97 6.49 1s4nB1 TRP 336 HA -1.09 -0.00 0.32 -0.75 4.62 3.09 1s4nB1 TRP 336 HB2 -1.30 0.15 0.02 -0.04 3.23 2.05 1s4nB1 TRP 336 HB3 -2.76 0.00 -0.02 -0.04 3.23 0.42 1s4nB1 TRP 336 HD1 -0.34 0.00 -0.06 -0.04 7.22 6.78 1s4nB1 TRP 336 HE1 0.35 -0.04 -0.12 -0.04 10.20 10.34 1s4nB1 TRP 336 HE3 -2.13 0.02 -0.13 -0.04 7.59 5.32 1s4nB1 TRP 336 HZ2 0.12 -0.03 -0.07 -0.04 7.44 7.41 1s4nB1 TRP 336 HZ3 -0.48 -0.04 -0.05 -0.04 7.13 6.52 1s4nB1 TRP 336 HH2 -0.19 0.08 0.02 -0.04 7.19 7.06 1s4nB1 ARG 337 H -0.39 0.32 -0.31 -0.55 8.46 7.52 1s4nB1 ARG 337 HA -0.29 0.09 0.53 -0.75 4.34 3.91 1s4nB1 ARG 337 HB2 -0.09 0.01 0.01 -0.04 1.90 1.79 1s4nB1 ARG 337 HB3 0.04 -0.06 0.09 -0.04 1.80 1.84 1s4nB1 ARG 337 HG2 0.35 -0.06 -0.16 -0.04 1.67 1.76 1s4nB1 ARG 337 HG3 -0.03 0.26 -0.03 -0.04 1.67 1.83 1s4nB1 ARG 337 HD2 0.16 -0.08 -0.03 -0.04 3.22 3.23 1s4nB1 ARG 337 HD3 0.26 0.15 -0.03 -0.04 3.22 3.56 1s4nB1 SER 338 H -0.28 0.37 -0.62 -0.55 8.46 7.39 1s4nB1 SER 338 HA -0.53 0.14 0.49 -0.75 4.49 3.84 1s4nB1 SER 338 HB2 -0.39 -0.09 0.20 -0.04 3.95 3.62 1s4nB1 SER 338 HB3 -0.26 0.26 0.22 -0.04 3.93 4.11 1s4nB1 PRO 339 HA -0.15 0.10 0.48 -0.51 4.44 4.36 1s4nB1 PRO 339 HB2 -0.13 -0.01 0.07 -0.04 2.28 2.17 1s4nB1 PRO 339 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 1s4nB1 PRO 339 HG2 -0.26 0.06 0.05 -0.04 2.03 1.83 1s4nB1 PRO 339 HG3 -0.27 0.08 0.06 -0.04 2.03 1.87 1s4nB1 PRO 339 HD2 -0.94 0.06 0.19 -0.04 3.68 2.94 1s4nB1 PRO 339 HD3 -1.39 0.23 0.21 -0.04 3.65 2.66 1s4nB1 ALA 340 H -0.55 0.15 -0.10 -0.55 8.40 7.36 1s4nB1 ALA 340 HA -1.79 0.06 0.34 -0.75 4.34 2.20 1s4nB1 ALA 340 HB3 -1.11 0.02 0.08 -0.04 1.41 0.36 1s4nB1 TYR 341 H -0.14 0.18 -0.28 -0.55 8.29 7.49 1s4nB1 TYR 341 HA 0.22 0.00 0.51 -0.75 4.56 4.54 1s4nB1 TYR 341 HB2 0.10 -0.02 0.02 -0.04 3.06 3.12 1s4nB1 TYR 341 HB3 -0.12 0.30 0.09 -0.04 2.98 3.21 1s4nB1 TYR 341 HD2 0.08 0.16 -0.02 -0.04 7.15 7.33 1s4nB1 TYR 341 HE2 0.17 0.08 -0.01 -0.04 6.85 7.05 1s4nB1 ARG 342 H -0.03 0.62 -0.10 -0.55 8.46 8.40 1s4nB1 ARG 342 HA 0.18 0.04 0.41 -0.75 4.34 4.22 1s4nB1 ARG 342 HB2 0.03 0.02 0.12 -0.04 1.90 2.03 1s4nB1 ARG 342 HB3 0.14 -0.09 -0.01 -0.04 1.80 1.79 1s4nB1 ARG 342 HG2 0.40 -0.05 0.01 -0.04 1.67 1.99 1s4nB1 ARG 342 HG3 0.03 0.25 -0.06 -0.04 1.67 1.85 1s4nB1 ARG 342 HD2 0.01 -0.03 -0.20 -0.04 3.22 2.95 1s4nB1 ARG 342 HD3 0.13 -0.12 -0.05 -0.04 3.22 3.15 1s4nB1 GLU 343 H -0.02 0.68 -0.16 -0.55 8.60 8.55 1s4nB1 GLU 343 HA 0.08 -0.01 0.45 -0.75 4.29 4.06 1s4nB1 GLU 343 HB2 0.18 0.17 0.10 -0.04 2.09 2.50 1s4nB1 GLU 343 HB3 0.45 -0.04 -0.02 -0.04 1.99 2.33 1s4nB1 GLU 343 HG2 0.14 -0.06 0.01 -0.04 2.34 2.39 1s4nB1 GLU 343 HG3 0.10 0.04 0.02 -0.04 2.34 2.46 1s4nB1 TYR 344 H -0.09 0.46 -0.21 -0.55 8.29 7.89 1s4nB1 TYR 344 HA -1.37 0.01 0.48 -0.75 4.56 2.92 1s4nB1 TYR 344 HB2 -0.28 0.09 0.11 -0.04 3.06 2.94 1s4nB1 TYR 344 HB3 -0.25 0.07 0.23 -0.04 2.98 2.99 1s4nB1 TYR 344 HD2 -0.51 0.03 -0.01 -0.04 7.15 6.62 1s4nB1 TYR 344 HE2 -0.11 0.04 -0.02 -0.04 6.85 6.71 1s4nB1 PHE 345 H -0.28 0.87 0.03 -0.55 8.34 8.41 1s4nB1 PHE 345 HA -0.41 -0.07 0.35 -0.75 4.62 3.74 1s4nB1 PHE 345 HB2 -0.51 0.05 0.05 -0.04 3.15 2.70 1s4nB1 PHE 345 HB3 -0.21 0.17 0.14 -0.04 3.06 3.12 1s4nB1 PHE 345 HD2 -0.04 0.03 -0.13 -0.04 7.28 7.10 1s4nB1 PHE 345 HE2 -0.42 -0.01 -0.05 -0.04 7.38 6.85 1s4nB1 PHE 345 HZ -0.47 -0.00 -0.05 -0.04 7.32 6.76 1s4nB1 ASP 346 H -0.04 0.63 -0.21 -0.55 8.40 8.23 1s4nB1 ASP 346 HA -0.20 -0.03 0.41 -0.75 4.63 4.06 1s4nB1 ASP 346 HB2 0.09 0.16 0.12 -0.04 2.71 3.04 1s4nB1 ASP 346 HB3 0.03 0.08 0.08 -0.04 2.70 2.85 1s4nB1 THR 347 H -0.17 0.52 -0.30 -0.55 8.28 7.78 1s4nB1 THR 347 HA -0.02 0.01 0.45 -0.75 4.39 4.07 1s4nB1 THR 347 HB -0.28 0.16 0.18 -0.04 4.32 4.35 1s4nB1 THR 347 HG23 0.07 -0.04 -0.10 -0.04 1.22 1.11 1s4nB1 LEU 348 H -0.36 0.57 -0.12 -0.55 8.37 7.91 1s4nB1 LEU 348 HA 0.07 -0.02 0.43 -0.75 4.35 4.08 1s4nB1 LEU 348 HB2 -0.27 0.19 0.13 -0.04 1.64 1.65 1s4nB1 LEU 348 HB3 -0.09 -0.15 -0.04 -0.04 1.64 1.32 1s4nB1 LEU 348 HG -1.00 0.31 -0.04 -0.04 1.64 0.86 1s4nB1 LEU 348 HD13 -0.57 -0.02 -0.08 -0.04 0.93 0.22 1s4nB1 LEU 348 HD23 -0.47 -0.03 -0.08 -0.04 0.89 0.26 1s4nB1 ASP 349 H -0.36 0.77 -0.11 -0.55 8.40 8.15 1s4nB1 ASP 349 HA 0.14 -0.09 0.35 -0.75 4.63 4.27 1s4nB1 ASP 349 HB2 -0.91 0.23 0.12 -0.04 2.71 2.10 1s4nB1 ASP 349 HB3 -0.15 0.07 0.05 -0.04 2.70 2.63 1s4nB1 HIS 350 H -0.05 0.57 -0.20 -0.55 8.41 8.19 1s4nB1 HIS 350 HA -0.24 0.03 0.51 -0.75 4.63 4.17 1s4nB1 HIS 350 HB2 -0.24 0.14 0.10 -0.04 3.26 3.22 1s4nB1 HIS 350 HB3 -0.33 -0.04 0.00 -0.04 3.20 2.79 1s4nB1 HIS 350 HD2 -1.47 -0.03 0.00 -0.04 6.97 5.44 1s4nB1 HIS 350 HE1 -0.36 -0.02 -0.02 -0.04 7.75 7.31 1s4nB1 GLN 351 H 0.06 0.31 -0.39 -0.55 8.47 7.90 1s4nB1 GLN 351 HA 0.09 0.07 0.48 -0.75 4.36 4.25 1s4nB1 GLN 351 HB2 0.14 0.22 0.16 -0.04 2.15 2.63 1s4nB1 GLN 351 HB3 0.19 -0.15 0.13 -0.04 2.02 2.15 1s4nB1 GLN 351 HG2 0.13 0.04 0.07 -0.04 2.40 2.60 1s4nB1 GLN 351 HG3 0.21 -0.01 0.01 -0.04 2.39 2.56 1s4nB1 GLN 351 HE21 0.24 -0.07 -0.08 -0.04 6.97 7.01 1s4nB1 GLN 351 HE22 0.19 0.04 -0.03 -0.04 7.69 7.85 1s4nB1 GLY 352 H -0.08 0.39 -0.14 -0.55 8.43 8.05 1s4nB1 GLY 352 HA2 -0.17 0.08 0.26 -0.51 4.01 3.67 1s4nB1 GLY 352 HA3 -0.22 0.25 0.78 -0.51 4.01 4.31 1s4nB1 GLY 353 H -1.23 0.24 -0.08 -0.55 8.43 6.81 1s4nB1 GLY 353 HA2 -1.18 0.06 0.23 -0.51 4.01 2.61 1s4nB1 GLY 353 HA3 -4.51 0.06 0.23 -0.51 4.01 -0.72 1s4nB1 PHE 354 H -0.81 0.17 -0.31 -0.55 8.34 6.84 1s4nB1 PHE 354 HA -0.28 0.05 0.42 -0.75 4.62 4.05 1s4nB1 PHE 354 HB2 -0.84 -0.00 -0.03 -0.04 3.15 2.24 1s4nB1 PHE 354 HB3 -0.84 0.07 -0.06 -0.04 3.06 2.19 1s4nB1 PHE 354 HD2 -0.12 0.13 -0.08 -0.04 7.28 7.16 1s4nB1 PHE 354 HE2 -0.04 0.03 -0.25 -0.04 7.38 7.08 1s4nB1 PHE 354 HZ 0.20 0.02 -0.11 -0.04 7.32 7.39 1s4nB1 PHE 355 H -0.41 0.22 -0.28 -0.55 8.34 7.32 1s4nB1 PHE 355 HA -0.07 0.26 0.91 -0.75 4.62 4.96 1s4nB1 PHE 355 HB2 -0.42 0.04 0.03 -0.04 3.15 2.75 1s4nB1 PHE 355 HB3 -0.04 -0.04 -0.01 -0.04 3.06 2.93 1s4nB1 PHE 355 HD2 -0.17 0.05 -0.06 -0.04 7.28 7.06 1s4nB1 PHE 355 HE2 -0.48 -0.00 -0.13 -0.04 7.38 6.73 1s4nB1 PHE 355 HZ -0.18 0.05 -0.16 -0.04 7.32 6.99 1s4nB1 TYR 356 H -0.31 0.54 0.15 -0.55 8.29 8.12 1s4nB1 TYR 356 HA 0.02 0.14 0.72 -0.75 4.56 4.68 1s4nB1 TYR 356 HB2 -0.14 -0.05 -0.16 -0.04 3.06 2.66 1s4nB1 TYR 356 HB3 -0.03 -0.02 0.06 -0.04 2.98 2.95 1s4nB1 TYR 356 HD2 -0.00 0.06 -0.12 -0.04 7.15 7.05 1s4nB1 TYR 356 HE2 0.04 0.08 0.02 -0.04 6.85 6.95 1s4nB1 GLU 357 H -0.22 0.15 -0.33 -0.55 8.60 7.64 1s4nB1 GLU 357 HA 0.09 0.14 0.53 -0.75 4.29 4.30 1s4nB1 GLU 357 HB2 -0.46 -0.03 0.16 -0.04 2.09 1.72 1s4nB1 GLU 357 HB3 0.13 0.13 0.09 -0.04 1.99 2.30 1s4nB1 GLU 357 HG2 0.11 0.10 0.00 -0.04 2.34 2.51 1s4nB1 GLU 357 HG3 0.01 0.02 -0.46 -0.04 2.34 1.87 1s4nB1 ARG 358 H 0.15 0.50 0.15 -0.55 8.46 8.70 1s4nB1 ARG 358 HA 0.14 0.25 0.50 -0.75 4.34 4.47 1s4nB1 ARG 358 HB2 0.38 0.11 -0.24 -0.04 1.90 2.10 1s4nB1 ARG 358 HB3 0.23 -0.14 0.12 -0.04 1.80 1.97 1s4nB1 ARG 358 HG2 0.36 -0.03 -0.03 -0.04 1.67 1.93 1s4nB1 ARG 358 HG3 0.36 0.13 -0.01 -0.04 1.67 2.11 1s4nB1 ARG 358 HD2 0.35 -0.04 -0.07 -0.04 3.22 3.41 1s4nB1 ARG 358 HD3 0.55 0.03 -0.11 -0.04 3.22 3.65 1s4nB1 TRP 359 H 0.01 0.35 0.02 -0.55 7.97 7.81 1s4nB1 TRP 359 HA -0.02 -0.03 0.38 -0.75 4.62 4.21 1s4nB1 TRP 359 HB2 -0.50 -0.05 -0.15 -0.04 3.23 2.49 1s4nB1 TRP 359 HB3 -0.34 0.04 -0.14 -0.04 3.23 2.75 1s4nB1 TRP 359 HD1 -0.04 0.26 0.10 -0.04 7.22 7.49 1s4nB1 TRP 359 HE1 -0.03 -0.16 -0.02 -0.04 10.20 9.95 1s4nB1 TRP 359 HE3 -1.24 0.06 -0.13 -0.04 7.59 6.24 1s4nB1 TRP 359 HZ2 -0.05 -0.02 -0.26 -0.04 7.44 7.07 1s4nB1 TRP 359 HZ3 -0.41 0.12 0.08 -0.04 7.13 6.88 1s4nB1 TRP 359 HH2 -0.13 0.11 -0.04 -0.04 7.19 7.09 1s4nB1 GLY 360 H 0.18 0.07 0.20 -0.55 8.43 8.34 1s4nB1 GLY 360 HA2 0.17 0.16 0.67 -0.51 4.01 4.51 1s4nB1 GLY 360 HA3 0.17 -0.01 0.36 -0.51 4.01 4.02 1s4nB1 ASP 361 H 0.02 0.17 0.17 -0.55 8.40 8.22 1s4nB1 ASP 361 HA 0.02 0.13 0.44 -0.75 4.63 4.48 1s4nB1 ASP 361 HB2 -0.55 0.09 -0.16 -0.04 2.71 2.05 1s4nB1 ASP 361 HB3 -0.11 0.24 0.11 -0.04 2.70 2.90 1s4nB1 ALA 362 H 0.05 0.03 -0.22 -0.55 8.40 7.72 1s4nB1 ALA 362 HA 0.18 0.10 0.42 -0.75 4.34 4.29 1s4nB1 ALA 362 HB3 0.36 0.06 0.08 -0.04 1.41 1.87 1s4nB1 PRO 363 HA 0.09 0.10 0.52 -0.51 4.44 4.64 1s4nB1 PRO 363 HB2 -0.05 0.03 -0.08 -0.04 2.28 2.14 1s4nB1 PRO 363 HB3 -0.12 0.07 -0.00 -0.04 2.02 1.93 1s4nB1 PRO 363 HG2 -0.05 0.19 0.05 -0.04 2.03 2.17 1s4nB1 PRO 363 HG3 -0.10 0.00 0.02 -0.04 2.03 1.92 1s4nB1 PRO 363 HD2 0.00 -0.13 -0.15 -0.04 3.68 3.36 1s4nB1 PRO 363 HD3 -0.35 0.13 0.00 -0.04 3.65 3.39 1s4nB1 VAL 364 H 0.03 0.32 -0.37 -0.55 8.24 7.67 1s4nB1 VAL 364 HA 0.09 0.02 0.36 -0.75 4.13 3.84 1s4nB1 VAL 364 HB 0.12 0.04 0.14 -0.04 2.12 2.38 1s4nB1 VAL 364 HG13 0.30 0.01 -0.15 -0.04 0.97 1.08 1s4nB1 VAL 364 HG23 0.00 0.03 -0.08 -0.04 0.95 0.86 1s4nB1 HIS 365 H 0.13 0.80 -0.02 -0.55 8.41 8.77 1s4nB1 HIS 365 HA 0.08 0.05 0.35 -0.75 4.63 4.35 1s4nB1 HIS 365 HB2 0.26 0.05 0.11 -0.04 3.26 3.64 1s4nB1 HIS 365 HB3 0.42 -0.05 -0.08 -0.04 3.20 3.45 1s4nB1 HIS 365 HD2 -0.33 -0.06 0.00 -0.04 6.97 6.54 1s4nB1 HIS 365 HE1 -0.03 -0.05 -0.06 -0.04 7.75 7.57 1s4nB1 SER 366 H 0.26 0.40 -0.39 -0.55 8.46 8.19 1s4nB1 SER 366 HA 0.27 0.01 0.44 -0.75 4.49 4.46 1s4nB1 SER 366 HB2 0.15 0.08 0.23 -0.04 3.95 4.37 1s4nB1 SER 366 HB3 -0.05 -0.01 0.05 -0.04 3.93 3.88 1s4nB1 ILE 367 H 0.07 0.73 -0.02 -0.55 8.25 8.48 1s4nB1 ILE 367 HA -0.02 0.00 0.37 -0.75 4.18 3.78 1s4nB1 ILE 367 HB -0.05 0.08 0.10 -0.04 1.89 1.98 1s4nB1 ILE 367 HG12 -0.05 0.49 0.12 -0.04 1.49 2.01 1s4nB1 ILE 367 HG13 -0.14 -0.10 -0.06 -0.04 1.21 0.87 1s4nB1 ILE 367 HG23 -0.30 -0.02 -0.12 -0.04 0.93 0.45 1s4nB1 ILE 367 HD13 -0.15 -0.03 -0.03 -0.04 0.88 0.63 1s4nB1 ALA 368 H 0.02 0.46 -0.24 -0.55 8.40 8.10 1s4nB1 ALA 368 HA -1.25 0.02 0.32 -0.75 4.34 2.67 1s4nB1 ALA 368 HB3 0.44 0.03 0.04 -0.04 1.41 1.88 1s4nB1 ALA 369 H 0.04 0.58 -0.11 -0.55 8.40 8.37 1s4nB1 ALA 369 HA -0.11 0.01 0.34 -0.75 4.34 3.83 1s4nB1 ALA 369 HB3 -0.30 -0.00 0.05 -0.04 1.41 1.12 1s4nB1 ALA 370 H 0.03 0.63 -0.18 -0.55 8.40 8.33 1s4nB1 ALA 370 HA 0.09 0.05 0.44 -0.75 4.34 4.16 1s4nB1 ALA 370 HB3 0.17 0.01 0.02 -0.04 1.41 1.57 1s4nB1 LEU 371 H -0.23 0.39 -0.29 -0.55 8.37 7.70 1s4nB1 LEU 371 HA 0.00 0.10 1.05 -0.75 4.35 4.75 1s4nB1 LEU 371 HB2 -0.51 0.11 0.05 -0.04 1.64 1.25 1s4nB1 LEU 371 HB3 -0.06 -0.03 -0.00 -0.04 1.64 1.50 1s4nB1 LEU 371 HG -0.09 0.02 -0.14 -0.04 1.64 1.39 1s4nB1 LEU 371 HD13 -0.27 -0.02 -0.10 -0.04 0.93 0.50 1s4nB1 LEU 371 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 1s4nB1 PHE 372 H -0.16 0.55 0.11 -0.55 8.34 8.30 1s4nB1 PHE 372 HA 0.02 0.33 0.81 -0.75 4.62 5.02 1s4nB1 PHE 372 HB2 -0.04 0.07 0.06 -0.04 3.15 3.21 1s4nB1 PHE 372 HB3 -0.03 -0.12 0.15 -0.04 3.06 3.01 1s4nB1 PHE 372 HD2 0.05 0.08 -0.21 -0.04 7.28 7.15 1s4nB1 PHE 372 HE2 0.05 -0.02 -0.15 -0.04 7.38 7.22 1s4nB1 PHE 372 HZ -0.33 -0.02 -0.09 -0.04 7.32 6.84 1s4nB1 LEU 373 H 0.07 0.25 -0.16 -0.55 8.37 7.99 1s4nB1 LEU 373 HA 0.06 0.18 1.03 -0.75 4.35 4.86 1s4nB1 LEU 373 HB2 0.02 0.13 0.00 -0.04 1.64 1.76 1s4nB1 LEU 373 HB3 0.02 0.08 0.06 -0.04 1.64 1.76 1s4nB1 LEU 373 HG -0.02 -0.06 -0.14 -0.04 1.64 1.38 1s4nB1 LEU 373 HD13 -0.07 0.00 -0.05 -0.04 0.93 0.76 1s4nB1 LEU 373 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1s4nB1 PRO 374 HA 0.03 0.07 0.32 -0.51 4.44 4.35 1s4nB1 PRO 374 HB2 0.02 -0.01 0.03 -0.04 2.28 2.28 1s4nB1 PRO 374 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1s4nB1 PRO 374 HG2 0.03 0.07 0.08 -0.04 2.03 2.16 1s4nB1 PRO 374 HG3 0.03 -0.00 0.05 -0.04 2.03 2.07 1s4nB1 PRO 374 HD2 0.04 0.11 0.20 -0.04 3.68 3.99 1s4nB1 PRO 374 HD3 0.04 0.13 0.21 -0.04 3.65 3.99 1s4nB1 LYS 375 H 0.02 0.75 0.32 -0.55 8.42 8.96 1s4nB1 LYS 375 HA 0.04 0.04 0.35 -0.75 4.32 4.00 1s4nB1 LYS 375 HB2 -0.01 -0.02 -0.00 -0.04 1.87 1.79 1s4nB1 LYS 375 HB3 0.02 -0.00 -0.12 -0.04 1.79 1.65 1s4nB1 LYS 375 HG2 0.01 0.30 0.13 -0.04 1.46 1.85 1s4nB1 LYS 375 HG3 0.00 -0.25 0.17 -0.04 1.46 1.34 1s4nB1 LYS 375 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 1s4nB1 LYS 375 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 1s4nB1 LYS 375 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 1s4nB1 LYS 375 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1s4nB1 ASP 376 H 0.01 0.07 -0.20 -0.55 8.40 7.74 1s4nB1 ASP 376 HA 0.01 0.16 0.52 -0.75 4.63 4.56 1s4nB1 ASP 376 HB2 -0.03 0.05 0.16 -0.04 2.71 2.85 1s4nB1 ASP 376 HB3 -0.02 -0.02 0.10 -0.04 2.70 2.72 1s4nB1 LYS 377 H 0.03 0.35 -0.70 -0.55 8.42 7.55 1s4nB1 LYS 377 HA 0.03 0.28 0.83 -0.75 4.32 4.70 1s4nB1 LYS 377 HB2 0.04 0.18 0.06 -0.04 1.87 2.10 1s4nB1 LYS 377 HB3 0.07 -0.18 0.15 -0.04 1.79 1.79 1s4nB1 LYS 377 HG2 0.04 -0.08 -0.05 -0.04 1.46 1.33 1s4nB1 LYS 377 HG3 0.06 -0.09 0.04 -0.04 1.46 1.44 1s4nB1 LYS 377 HD2 0.16 -0.03 0.02 -0.04 1.69 1.80 1s4nB1 LYS 377 HD3 0.01 0.18 0.08 -0.04 1.68 1.91 1s4nB1 LYS 377 HE2 0.01 -0.13 -0.09 -0.04 2.99 2.74 1s4nB1 LYS 377 HE3 0.08 -0.12 -0.00 -0.04 2.99 2.91 1s4nB1 ILE 378 H 0.07 0.52 -0.07 -0.55 8.25 8.22 1s4nB1 ILE 378 HA 0.14 0.11 0.90 -0.75 4.18 4.57 1s4nB1 ILE 378 HB 0.14 0.11 0.12 -0.04 1.89 2.22 1s4nB1 ILE 378 HG12 -0.00 -0.05 -0.07 -0.04 1.49 1.33 1s4nB1 ILE 378 HG13 0.05 -0.01 -0.12 -0.04 1.21 1.09 1s4nB1 ILE 378 HG23 0.00 -0.03 -0.12 -0.04 0.93 0.75 1s4nB1 ILE 378 HD13 0.08 0.03 -0.21 -0.04 0.88 0.74 1s4nB1 HIS 379 H 0.14 0.71 0.37 -0.55 8.41 9.08 1s4nB1 HIS 379 HA 0.01 0.16 0.89 -0.75 4.63 4.94 1s4nB1 HIS 379 HB2 -0.01 0.12 -0.25 -0.04 3.26 3.09 1s4nB1 HIS 379 HB3 -0.18 -0.04 -0.04 -0.04 3.20 2.90 1s4nB1 HIS 379 HD2 -2.30 -0.06 -0.28 -0.04 6.97 4.28 1s4nB1 HIS 379 HE1 -0.25 -0.05 -0.01 -0.04 7.75 7.39 1s4nB1 TYR 380 H -0.56 0.22 0.12 -0.55 8.29 7.53 1s4nB1 TYR 380 HA -1.49 0.20 0.84 -0.75 4.56 3.35 1s4nB1 TYR 380 HB2 -1.11 0.03 -0.06 -0.04 3.06 1.88 1s4nB1 TYR 380 HB3 -0.41 -0.00 0.11 -0.04 2.98 2.64 1s4nB1 TYR 380 HD2 -0.64 0.05 -0.08 -0.04 7.15 6.43 1s4nB1 TYR 380 HE2 -0.06 -0.00 -0.04 -0.04 6.85 6.71 1s4nB1 PHE 381 H -0.74 0.81 0.29 -0.55 8.34 8.15 1s4nB1 PHE 381 HA -0.65 0.10 0.66 -0.75 4.62 3.98 1s4nB1 PHE 381 HB2 -0.57 0.12 0.15 -0.04 3.15 2.81 1s4nB1 PHE 381 HB3 -0.42 -0.15 0.09 -0.04 3.06 2.54 1s4nB1 PHE 381 HD2 -0.29 -0.00 -0.11 -0.04 7.28 6.83 1s4nB1 PHE 381 HE2 -0.38 0.02 -0.10 -0.04 7.38 6.88 1s4nB1 PHE 381 HZ -0.10 0.06 -0.12 -0.04 7.32 7.12 1s4nB1 SER 382 H -0.79 0.43 0.10 -0.55 8.46 7.66 1s4nB1 SER 382 HA -0.71 0.08 0.32 -0.75 4.49 3.42 1s4nB1 SER 382 HB2 0.04 -0.09 0.09 -0.04 3.95 3.94 1s4nB1 SER 382 HB3 -0.19 0.08 0.07 -0.04 3.93 3.86 1s4nB1 ASP 383 H -0.19 0.05 -0.45 -0.55 8.40 7.26 1s4nB1 ASP 383 HA -0.02 0.09 0.66 -0.75 4.63 4.61 1s4nB1 ASP 383 HB2 0.00 0.05 0.06 -0.04 2.71 2.78 1s4nB1 ASP 383 HB3 -0.05 -0.05 -0.02 -0.04 2.70 2.53 1s4nB1 ILE 384 H -0.14 0.34 -0.29 -0.55 8.25 7.61 1s4nB1 ILE 384 HA -0.03 0.21 0.87 -0.75 4.18 4.48 1s4nB1 ILE 384 HB -0.28 0.01 0.07 -0.04 1.89 1.65 1s4nB1 ILE 384 HG12 -0.19 0.10 -0.11 -0.04 1.49 1.25 1s4nB1 ILE 384 HG13 -0.20 -0.16 -0.20 -0.04 1.21 0.61 1s4nB1 ILE 384 HG23 0.02 0.01 -0.22 -0.04 0.93 0.71 1s4nB1 ILE 384 HD13 -0.89 0.00 -0.08 -0.04 0.88 -0.12 1s4nB1 GLY 385 H 0.08 0.21 0.11 -0.55 8.43 8.28 1s4nB1 GLY 385 HA2 0.22 0.28 0.64 -0.51 4.01 4.64 1s4nB1 GLY 385 HA3 0.24 -0.11 0.37 -0.51 4.01 4.00 1s4nB1 TYR 386 H 0.37 0.63 0.45 -0.55 8.29 9.19 1s4nB1 TYR 386 HA -0.05 0.28 0.88 -0.75 4.56 4.92 1s4nB1 TYR 386 HB2 0.03 0.08 -0.22 -0.04 3.06 2.92 1s4nB1 TYR 386 HB3 -0.02 -0.08 0.02 -0.04 2.98 2.86 1s4nB1 TYR 386 HD2 0.18 0.00 -0.03 -0.04 7.15 7.27 1s4nB1 TYR 386 HE2 0.26 -0.04 -0.06 -0.04 6.85 6.96 1s4nB1 HIS 387 H -0.58 0.53 0.32 -0.55 8.41 8.12 1s4nB1 HIS 387 HA -0.07 0.30 0.97 -0.75 4.63 5.08 1s4nB1 HIS 387 HB2 -0.10 -0.04 -0.13 -0.04 3.26 2.96 1s4nB1 HIS 387 HB3 -0.47 -0.06 0.05 -0.04 3.20 2.68 1s4nB1 HIS 387 HD2 -0.14 0.06 -0.22 -0.04 6.97 6.63 1s4nB1 HIS 387 HE1 0.05 0.03 -0.31 -0.04 7.75 7.47 1s4nB1 HIS 388 H -0.24 0.60 0.18 -0.55 8.41 8.41 1s4nB1 HIS 388 HA -0.35 0.24 0.72 -0.75 4.63 4.50 1s4nB1 HIS 388 HB2 -0.22 -0.00 -0.01 -0.04 3.26 2.99 1s4nB1 HIS 388 HB3 -0.19 -0.08 0.08 -0.04 3.20 2.97 1s4nB1 HIS 388 HD2 0.03 0.37 -0.29 -0.04 6.97 7.03 1s4nB1 HIS 388 HE1 -0.04 -0.05 0.01 -0.04 7.75 7.62 1s4nB1 PRO 389 HA -0.16 -0.02 0.41 -0.51 4.44 4.16 1s4nB1 PRO 389 HB2 -0.01 -0.01 0.09 -0.04 2.28 2.31 1s4nB1 PRO 389 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1s4nB1 PRO 389 HG2 -0.06 0.01 0.10 -0.04 2.03 2.05 1s4nB1 PRO 389 HG3 0.11 0.02 0.06 -0.04 2.03 2.18 1s4nB1 PRO 389 HD2 -0.71 0.07 0.16 -0.04 3.68 3.16 1s4nB1 PRO 389 HD3 -0.37 0.37 0.20 -0.04 3.65 3.82 1s4nB1 PRO 390 HA 0.02 0.01 0.33 -0.51 4.44 4.29 1s4nB1 PRO 390 HB2 -0.17 0.03 0.18 -0.04 2.28 2.27 1s4nB1 PRO 390 HB3 -0.08 0.00 0.09 -0.04 2.02 1.99 1s4nB1 PRO 390 HG2 -1.34 0.02 -0.06 -0.04 2.03 0.61 1s4nB1 PRO 390 HG3 -0.35 0.01 0.04 -0.04 2.03 1.69 1s4nB1 PRO 390 HD2 -0.54 0.05 0.34 -0.04 3.68 3.50 1s4nB1 PRO 390 HD3 0.01 0.10 0.06 -0.04 3.65 3.78 1s4nB1 TYR 391 H 0.04 0.54 0.13 -0.55 8.29 8.45 1s4nB1 TYR 391 HA -0.10 0.20 1.11 -0.75 4.56 5.02 1s4nB1 TYR 391 HB2 -0.25 -0.01 0.07 -0.04 3.06 2.83 1s4nB1 TYR 391 HB3 -0.40 -0.00 0.06 -0.04 2.98 2.59 1s4nB1 TYR 391 HD2 -1.41 0.03 -0.01 -0.04 7.15 5.71 1s4nB1 TYR 391 HE2 -0.46 -0.00 -0.02 -0.04 6.85 6.33 1s4nB1 ASP 392 H 0.29 0.20 0.26 -0.55 8.40 8.61 1s4nB1 ASP 392 HA 0.41 0.32 1.09 -0.75 4.63 5.70 1s4nB1 ASP 392 HB2 0.27 0.15 0.01 -0.04 2.71 3.10 1s4nB1 ASP 392 HB3 0.30 -0.04 -0.19 -0.04 2.70 2.73 1s4nB1 ASN 393 H 0.36 0.80 0.35 -0.55 8.53 9.50 1s4nB1 ASN 393 HA 0.20 -0.03 0.75 -0.75 4.76 4.92 1s4nB1 ASN 393 HB2 0.23 -0.07 -0.02 -0.04 2.88 2.97 1s4nB1 ASN 393 HB3 0.19 0.06 0.25 -0.04 2.79 3.25 1s4nB1 ASN 393 HD21 -0.12 0.04 -0.04 -0.04 7.03 6.87 1s4nB1 ASN 393 HD22 -0.05 0.45 0.05 -0.04 7.74 8.15 1s4nB1 CYS 394 H 0.15 0.17 0.03 -0.55 8.50 8.30 1s4nB1 CYS 394 HA 0.18 0.16 0.79 -0.75 4.58 4.95 1s4nB1 CYS 394 HB2 0.09 -0.03 -0.30 -0.04 2.97 2.69 1s4nB1 CYS 394 HB3 0.14 0.00 -0.04 -0.04 2.97 3.04 1s4nB1 PRO 395 HA 0.11 0.12 0.45 -0.51 4.44 4.60 1s4nB1 PRO 395 HB2 0.19 -0.02 -0.01 -0.04 2.28 2.40 1s4nB1 PRO 395 HB3 0.09 -0.01 0.03 -0.04 2.02 2.10 1s4nB1 PRO 395 HG2 0.06 0.12 -0.13 -0.04 2.03 2.04 1s4nB1 PRO 395 HG3 0.05 0.07 -0.41 -0.04 2.03 1.71 1s4nB1 PRO 395 HD2 0.16 0.07 0.04 -0.04 3.68 3.90 1s4nB1 PRO 395 HD3 0.14 0.13 0.02 -0.04 3.65 3.90 1s4nB1 LEU 396 H 0.13 0.13 0.23 -0.55 8.37 8.32 1s4nB1 LEU 396 HA 0.13 0.15 0.57 -0.75 4.35 4.44 1s4nB1 LEU 396 HB2 0.15 -0.01 0.16 -0.04 1.64 1.91 1s4nB1 LEU 396 HB3 0.14 -0.06 -0.00 -0.04 1.64 1.68 1s4nB1 LEU 396 HG 0.25 -0.03 0.01 -0.04 1.64 1.83 1s4nB1 LEU 396 HD13 0.16 0.09 -0.01 -0.04 0.93 1.13 1s4nB1 LEU 396 HD23 0.09 -0.01 0.00 -0.04 0.89 0.93 1s4nB1 ASP 397 H 0.11 0.07 -0.05 -0.55 8.40 7.99 1s4nB1 ASP 397 HA 0.08 0.08 0.53 -0.75 4.63 4.56 1s4nB1 ASP 397 HB2 0.07 0.08 0.09 -0.04 2.71 2.91 1s4nB1 ASP 397 HB3 0.07 -0.00 0.10 -0.04 2.70 2.82 1s4nB1 LYS 398 H 0.06 0.18 0.21 -0.55 8.42 8.31 1s4nB1 LYS 398 HA 0.08 0.14 0.34 -0.75 4.32 4.12 1s4nB1 LYS 398 HB2 0.03 0.07 0.15 -0.04 1.87 2.08 1s4nB1 LYS 398 HB3 0.04 -0.06 0.17 -0.04 1.79 1.90 1s4nB1 LYS 398 HG2 0.05 0.00 -0.26 -0.04 1.46 1.22 1s4nB1 LYS 398 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 1s4nB1 LYS 398 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1s4nB1 LYS 398 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.66 1s4nB1 LYS 398 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1s4nB1 LYS 398 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1s4nB1 GLU 399 H 0.06 0.09 -0.07 -0.55 8.60 8.13 1s4nB1 GLU 399 HA 0.06 0.11 0.40 -0.75 4.29 4.10 1s4nB1 GLU 399 HB2 0.04 -0.03 0.02 -0.04 2.09 2.08 1s4nB1 GLU 399 HB3 0.04 0.08 0.01 -0.04 1.99 2.08 1s4nB1 GLU 399 HG2 0.04 0.05 0.03 -0.04 2.34 2.42 1s4nB1 GLU 399 HG3 0.04 -0.10 0.08 -0.04 2.34 2.32 1s4nB1 VAL 400 H 0.07 0.00 -0.28 -0.55 8.24 7.48 1s4nB1 VAL 400 HA 0.05 0.09 0.38 -0.75 4.13 3.89 1s4nB1 VAL 400 HB 0.08 0.02 0.05 -0.04 2.12 2.23 1s4nB1 VAL 400 HG13 0.04 0.01 -0.06 -0.04 0.97 0.91 1s4nB1 VAL 400 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.91 1s4nB1 TYR 401 H 0.20 0.57 -0.18 -0.55 8.29 8.33 1s4nB1 TYR 401 HA 0.05 -0.00 0.30 -0.75 4.56 4.15 1s4nB1 TYR 401 HB2 0.05 0.13 -0.06 -0.04 3.06 3.13 1s4nB1 TYR 401 HB3 0.04 0.02 0.08 -0.04 2.98 3.08 1s4nB1 TYR 401 HD2 0.04 0.10 -0.19 -0.04 7.15 7.05 1s4nB1 TYR 401 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.69 1s4nB1 ASN 402 H 0.21 0.58 -0.05 -0.55 8.53 8.72 1s4nB1 ASN 402 HA 0.14 0.06 0.53 -0.75 4.76 4.73 1s4nB1 ASN 402 HB2 0.10 0.02 0.18 -0.04 2.88 3.14 1s4nB1 ASN 402 HB3 0.09 -0.01 0.03 -0.04 2.79 2.85 1s4nB1 ASN 402 HD21 0.07 -0.05 0.00 -0.04 7.03 7.01 1s4nB1 ASN 402 HD22 0.08 -0.04 -0.03 -0.04 7.74 7.70 1s4nB1 SER 403 H 0.06 0.64 0.03 -0.55 8.46 8.65 1s4nB1 SER 403 HA 0.04 -0.00 0.38 -0.75 4.49 4.15 1s4nB1 SER 403 HB2 0.04 0.07 0.14 -0.04 3.95 4.16 1s4nB1 SER 403 HB3 0.04 -0.04 0.03 -0.04 3.93 3.92 1s4nB1 ASN 404 H 0.01 0.46 -0.32 -0.55 8.53 8.12 1s4nB1 ASN 404 HA 0.02 0.15 0.83 -0.75 4.76 5.00 1s4nB1 ASN 404 HB2 -0.01 0.06 0.12 -0.04 2.88 3.01 1s4nB1 ASN 404 HB3 0.02 0.13 0.26 -0.04 2.79 3.15 1s4nB1 ASN 404 HD21 0.05 -0.15 0.01 -0.04 7.03 6.91 1s4nB1 ASN 404 HD22 0.03 0.14 0.09 -0.04 7.74 7.96 1s4nB1 ASN 405 H -0.02 0.43 -0.38 -0.55 8.53 8.01 1s4nB1 ASN 405 HA -0.05 0.03 0.41 -0.75 4.76 4.39 1s4nB1 ASN 405 HB2 0.00 0.04 -0.06 -0.04 2.88 2.81 1s4nB1 ASN 405 HB3 -0.00 -0.04 0.19 -0.04 2.79 2.90 1s4nB1 ASN 405 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 1s4nB1 ASN 405 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.63 1s4nB1 CYS 406 H -0.40 0.46 0.05 -0.55 8.50 8.06 1s4nB1 CYS 406 HA -0.13 0.26 0.42 -0.75 4.58 4.38 1s4nB1 CYS 406 HB2 -1.92 -0.00 0.07 -0.04 2.97 1.08 1s4nB1 CYS 406 HB3 -0.46 -0.22 -0.01 -0.04 2.97 2.23 1s4nB1 GLU 407 H 0.05 0.24 0.27 -0.55 8.60 8.62 1s4nB1 GLU 407 HA 0.04 0.21 0.91 -0.75 4.29 4.70 1s4nB1 GLU 407 HB2 0.26 -0.08 0.12 -0.04 2.09 2.36 1s4nB1 GLU 407 HB3 0.13 -0.09 0.18 -0.04 1.99 2.17 1s4nB1 GLU 407 HG2 0.07 -0.05 -0.01 -0.04 2.34 2.32 1s4nB1 GLU 407 HG3 0.07 0.30 0.04 -0.04 2.34 2.71 1s4nB1 CYS 408 H -0.11 0.03 -0.08 -0.55 8.50 7.79 1s4nB1 CYS 408 HA -0.38 0.24 0.79 -0.75 4.58 4.47 1s4nB1 CYS 408 HB2 -0.52 -0.01 -0.08 -0.04 2.97 2.32 1s4nB1 CYS 408 HB3 -2.35 0.02 -0.07 -0.04 2.97 0.52 1s4nB1 ASP 409 H -0.12 0.17 0.04 -0.55 8.40 7.94 1s4nB1 ASP 409 HA 0.02 0.18 0.70 -0.75 4.63 4.77 1s4nB1 ASP 409 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 1s4nB1 ASP 409 HB3 0.02 -0.06 -0.00 -0.04 2.70 2.62 1s4nB1 GLN 410 H -0.02 0.28 0.06 -0.55 8.47 8.25 1s4nB1 GLN 410 HA 0.13 0.08 0.27 -0.75 4.36 4.09 1s4nB1 GLN 410 HB2 -0.04 -0.04 0.07 -0.04 2.15 2.10 1s4nB1 GLN 410 HB3 0.10 0.01 -0.04 -0.04 2.02 2.05 1s4nB1 GLN 410 HG2 0.08 0.21 -0.15 -0.04 2.40 2.50 1s4nB1 GLN 410 HG3 -0.27 0.01 -0.04 -0.04 2.39 2.05 1s4nB1 GLN 410 HE21 -0.12 -0.10 -0.18 -0.04 6.97 6.53 1s4nB1 GLN 410 HE22 0.05 0.48 0.04 -0.04 7.69 8.21 1s4nB1 GLY 411 H 0.05 0.09 -0.23 -0.55 8.43 7.79 1s4nB1 GLY 411 HA2 0.07 0.09 0.33 -0.51 4.01 3.98 1s4nB1 GLY 411 HA3 0.01 0.03 0.24 -0.51 4.01 3.78 1s4nB1 ASN 412 H 0.15 0.40 -0.70 -0.55 8.53 7.83 1s4nB1 ASN 412 HA 0.22 0.22 0.83 -0.75 4.76 5.27 1s4nB1 ASN 412 HB2 0.09 -0.06 0.04 -0.04 2.88 2.90 1s4nB1 ASN 412 HB3 0.13 -0.06 0.01 -0.04 2.79 2.84 1s4nB1 ASN 412 HD21 0.11 0.01 0.03 -0.04 7.03 7.15 1s4nB1 ASN 412 HD22 0.15 -0.04 0.05 -0.04 7.74 7.85 1s4nB1 ASP 413 H 0.32 0.55 -0.23 -0.55 8.40 8.49 1s4nB1 ASP 413 HA 0.18 -0.09 0.33 -0.75 4.63 4.30 1s4nB1 ASP 413 HB2 0.13 0.15 0.20 -0.04 2.71 3.15 1s4nB1 ASP 413 HB3 -0.14 0.03 0.12 -0.04 2.70 2.67 1s4nB1 PHE 414 H 0.27 0.52 0.36 -0.55 8.34 8.95 1s4nB1 PHE 414 HA 0.05 0.16 0.62 -0.75 4.62 4.70 1s4nB1 PHE 414 HB2 0.14 -0.04 0.29 -0.04 3.15 3.50 1s4nB1 PHE 414 HB3 0.00 0.07 0.24 -0.04 3.06 3.33 1s4nB1 PHE 414 HD2 -0.13 0.02 0.07 -0.04 7.28 7.20 1s4nB1 PHE 414 HE2 -0.40 0.04 0.04 -0.04 7.38 7.02 1s4nB1 PHE 414 HZ -0.40 0.03 -0.17 -0.04 7.32 6.74 1s4nB1 THR 415 H -0.07 0.09 0.01 -0.55 8.28 7.76 1s4nB1 THR 415 HA -0.41 -0.01 0.36 -0.75 4.39 3.58 1s4nB1 THR 415 HB -0.60 -0.01 0.05 -0.04 4.32 3.72 1s4nB1 THR 415 HG23 -1.24 0.00 -0.09 -0.04 1.22 -0.15 1s4nB1 PHE 416 H -0.40 0.15 -0.22 -0.55 8.34 7.31 1s4nB1 PHE 416 HA -0.14 0.09 0.85 -0.75 4.62 4.65 1s4nB1 PHE 416 HB2 -0.22 0.04 0.05 -0.04 3.15 2.98 1s4nB1 PHE 416 HB3 0.25 0.07 0.12 -0.04 3.06 3.45 1s4nB1 PHE 416 HD2 -0.31 0.02 -0.08 -0.04 7.28 6.87 1s4nB1 PHE 416 HE2 -0.51 0.03 -0.13 -0.04 7.38 6.74 1s4nB1 PHE 416 HZ -1.72 0.05 -0.06 -0.04 7.32 5.56 1s4nB1 GLN 417 H -0.24 0.55 -0.10 -0.55 8.47 8.13 1s4nB1 GLN 417 HA 0.14 0.26 0.50 -0.75 4.36 4.50 1s4nB1 GLN 417 HB2 -0.37 0.01 0.18 -0.04 2.15 1.93 1s4nB1 GLN 417 HB3 0.09 -0.11 0.18 -0.04 2.02 2.14 1s4nB1 GLN 417 HG2 0.28 0.22 0.16 -0.04 2.40 3.01 1s4nB1 GLN 417 HG3 0.17 0.03 0.13 -0.04 2.39 2.68 1s4nB1 GLN 417 HE21 0.34 -0.05 -0.06 -0.04 6.97 7.15 1s4nB1 GLN 417 HE22 0.39 0.28 -0.19 -0.04 7.69 8.13 1s4nB1 GLY 418 H 0.07 0.17 0.20 -0.55 8.43 8.33 1s4nB1 GLY 418 HA2 0.06 0.09 0.36 -0.51 4.01 4.01 1s4nB1 GLY 418 HA3 0.05 0.02 0.39 -0.51 4.01 3.96 1s4nB1 TYR 419 H 0.13 0.04 -0.07 -0.55 8.29 7.83 1s4nB1 TYR 419 HA -0.08 0.14 0.55 -0.75 4.56 4.41 1s4nB1 TYR 419 HB2 0.05 -0.03 0.10 -0.04 3.06 3.14 1s4nB1 TYR 419 HB3 0.15 0.00 -0.00 -0.04 2.98 3.10 1s4nB1 TYR 419 HD2 0.00 0.01 0.02 -0.04 7.15 7.14 1s4nB1 TYR 419 HE2 -0.07 -0.01 0.01 -0.04 6.85 6.73 1s4nB1 SER 420 H -0.40 0.18 -0.50 -0.55 8.46 7.19 1s4nB1 SER 420 HA -0.62 0.11 0.64 -0.75 4.49 3.86 1s4nB1 SER 420 HB2 -2.04 -0.02 0.07 -0.04 3.95 1.92 1s4nB1 SER 420 HB3 -0.63 0.22 0.00 -0.04 3.93 3.49 1s4nB1 CYS 421 H -0.33 0.15 -0.14 -0.55 8.50 7.64 1s4nB1 CYS 421 HA -0.22 0.27 0.83 -0.75 4.58 4.71 1s4nB1 CYS 421 HB2 -0.19 -0.05 -0.09 -0.04 2.97 2.61 1s4nB1 CYS 421 HB3 -0.09 -0.00 0.07 -0.04 2.97 2.90 1s4nB1 GLY 422 H -0.32 0.41 -0.01 -0.55 8.43 7.96 1s4nB1 GLY 422 HA2 -0.19 0.02 0.40 -0.51 4.01 3.73 1s4nB1 GLY 422 HA3 -0.66 0.19 0.28 -0.51 4.01 3.31 1s4nB1 LYS 423 H -0.09 0.26 -0.19 -0.55 8.42 7.85 1s4nB1 LYS 423 HA -0.01 0.05 0.36 -0.75 4.32 3.96 1s4nB1 LYS 423 HB2 0.03 0.06 0.03 -0.04 1.87 1.94 1s4nB1 LYS 423 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 1s4nB1 LYS 423 HG2 -0.10 0.02 -0.34 -0.04 1.46 0.99 1s4nB1 LYS 423 HG3 -0.44 -0.04 -0.02 -0.04 1.46 0.92 1s4nB1 LYS 423 HD2 0.09 0.01 -0.05 -0.04 1.69 1.70 1s4nB1 LYS 423 HD3 0.07 0.05 -0.06 -0.04 1.68 1.70 1s4nB1 LYS 423 HE2 -0.12 -0.02 -0.05 -0.04 2.99 2.76 1s4nB1 LYS 423 HE3 0.18 0.01 -0.04 -0.04 2.99 3.10 1s4nB1 GLU 424 H 0.00 0.11 -0.28 -0.55 8.60 7.89 1s4nB1 GLU 424 HA 0.02 0.07 0.35 -0.75 4.29 3.97 1s4nB1 GLU 424 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 1s4nB1 GLU 424 HB3 -0.06 0.11 0.01 -0.04 1.99 2.02 1s4nB1 GLU 424 HG2 -0.18 0.04 -0.00 -0.04 2.34 2.16 1s4nB1 GLU 424 HG3 -0.06 -0.00 0.01 -0.04 2.34 2.25 1s4nB1 TYR 425 H 0.29 0.43 -0.37 -0.55 8.29 8.09 1s4nB1 TYR 425 HA 0.19 0.04 0.37 -0.75 4.56 4.41 1s4nB1 TYR 425 HB2 0.01 0.01 0.00 -0.04 3.06 3.04 1s4nB1 TYR 425 HB3 0.09 0.04 0.12 -0.04 2.98 3.19 1s4nB1 TYR 425 HD2 -0.28 -0.00 -0.14 -0.04 7.15 6.69 1s4nB1 TYR 425 HE2 -0.07 -0.00 -0.11 -0.04 6.85 6.62 1s4nB1 TYR 426 H 0.38 0.66 -0.01 -0.55 8.29 8.78 1s4nB1 TYR 426 HA -0.12 -0.01 0.40 -0.75 4.56 4.08 1s4nB1 TYR 426 HB2 0.04 0.10 0.15 -0.04 3.06 3.30 1s4nB1 TYR 426 HB3 -0.05 0.13 -0.12 -0.04 2.98 2.90 1s4nB1 TYR 426 HD2 0.06 0.09 -0.31 -0.04 7.15 6.96 1s4nB1 TYR 426 HE2 -0.07 0.04 -0.08 -0.04 6.85 6.71 1s4nB1 ASP 427 H 0.05 0.63 -0.15 -0.55 8.40 8.39 1s4nB1 ASP 427 HA -0.03 0.02 0.43 -0.75 4.63 4.30 1s4nB1 ASP 427 HB2 -0.01 0.10 0.09 -0.04 2.71 2.84 1s4nB1 ASP 427 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.58 1s4nB1 ALA 428 H -0.03 0.40 -0.38 -0.55 8.40 7.84 1s4nB1 ALA 428 HA -0.02 0.01 0.38 -0.75 4.34 3.96 1s4nB1 ALA 428 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 1s4nB1 GLN 429 H -0.28 0.42 -0.20 -0.55 8.47 7.87 1s4nB1 GLN 429 HA -0.15 0.10 0.57 -0.75 4.36 4.13 1s4nB1 GLN 429 HB2 -0.44 -0.02 0.07 -0.04 2.15 1.72 1s4nB1 GLN 429 HB3 -0.23 -0.03 0.06 -0.04 2.02 1.78 1s4nB1 GLN 429 HG2 -0.68 -0.01 -0.03 -0.04 2.40 1.64 1s4nB1 GLN 429 HG3 -1.01 -0.09 -0.05 -0.04 2.39 1.21 1s4nB1 GLN 429 HE21 0.04 0.44 0.10 -0.04 6.97 7.51 1s4nB1 GLN 429 HE22 0.14 -0.13 -0.06 -0.04 7.69 7.60 1s4nB1 GLY 430 H -0.09 0.28 -0.47 -0.55 8.43 7.61 1s4nB1 GLY 430 HA2 -0.04 0.01 0.26 -0.51 4.01 3.73 1s4nB1 GLY 430 HA3 -0.05 0.02 0.44 -0.51 4.01 3.92 1s4nB1 LEU 431 H -0.12 0.47 -0.05 -0.55 8.37 8.12 1s4nB1 LEU 431 HA -0.06 0.10 0.61 -0.75 4.35 4.25 1s4nB1 LEU 431 HB2 -0.44 -0.09 0.04 -0.04 1.64 1.11 1s4nB1 LEU 431 HB3 -0.27 -0.01 -0.06 -0.04 1.64 1.26 1s4nB1 LEU 431 HG -0.27 0.05 -0.13 -0.04 1.64 1.25 1s4nB1 LEU 431 HD13 -0.51 -0.02 -0.04 -0.04 0.93 0.31 1s4nB1 LEU 431 HD23 -0.11 0.01 -0.03 -0.04 0.89 0.72 1s4nB1 VAL 432 H 0.04 0.11 0.11 -0.55 8.24 7.96 1s4nB1 VAL 432 HA 0.03 0.08 0.47 -0.75 4.13 3.96 1s4nB1 VAL 432 HB 0.06 -0.06 0.10 -0.04 2.12 2.18 1s4nB1 VAL 432 HG13 0.04 0.03 -0.12 -0.04 0.97 0.88 1s4nB1 VAL 432 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 1s4nB1 LYS 433 H -0.08 0.11 0.11 -0.55 8.42 8.02 1s4nB1 LYS 433 HA -0.18 0.10 0.46 -0.75 4.32 3.94 1s4nB1 LYS 433 HB2 -0.66 -0.02 0.05 -0.04 1.87 1.19 1s4nB1 LYS 433 HB3 -1.04 -0.00 0.02 -0.04 1.79 0.73 1s4nB1 LYS 433 HG2 -0.49 -0.01 -0.05 -0.04 1.46 0.88 1s4nB1 LYS 433 HG3 -0.28 0.10 -0.01 -0.04 1.46 1.23 1s4nB1 LYS 433 HD2 -1.68 -0.04 -0.04 -0.04 1.69 -0.11 1s4nB1 LYS 433 HD3 -0.62 0.01 0.01 -0.04 1.68 1.04 1s4nB1 LYS 433 HE2 -1.64 -0.02 -0.02 -0.04 2.99 1.26 1s4nB1 LYS 433 HE3 -1.78 -0.01 -0.03 -0.04 2.99 1.13 1s4nB1 PRO 434 HA 0.04 0.07 0.44 -0.51 4.44 4.48 1s4nB1 PRO 434 HB2 0.06 -0.08 -0.01 -0.04 2.28 2.21 1s4nB1 PRO 434 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 1s4nB1 PRO 434 HG2 -0.28 -0.04 0.02 -0.04 2.03 1.68 1s4nB1 PRO 434 HG3 0.05 0.05 0.04 -0.04 2.03 2.13 1s4nB1 PRO 434 HD2 -1.00 0.08 0.17 -0.04 3.68 2.89 1s4nB1 PRO 434 HD3 -0.06 0.18 0.15 -0.04 3.65 3.88 1s4nB1 LYS 435 H 0.06 0.13 0.16 -0.55 8.42 8.22 1s4nB1 LYS 435 HA 0.12 0.15 0.39 -0.75 4.32 4.22 1s4nB1 LYS 435 HB2 0.04 -0.04 0.10 -0.04 1.87 1.93 1s4nB1 LYS 435 HB3 0.03 0.04 0.07 -0.04 1.79 1.88 1s4nB1 LYS 435 HG2 0.05 0.07 0.07 -0.04 1.46 1.60 1s4nB1 LYS 435 HG3 0.05 -0.04 0.14 -0.04 1.46 1.57 1s4nB1 LYS 435 HD2 0.03 -0.02 0.04 -0.04 1.69 1.69 1s4nB1 LYS 435 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 1s4nB1 LYS 435 HE2 0.04 -0.03 0.04 -0.04 2.99 2.99 1s4nB1 LYS 435 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1s4nB1 ASN 436 H 0.07 0.06 -0.29 -0.55 8.53 7.82 1s4nB1 ASN 436 HA -0.07 0.24 0.79 -0.75 4.76 4.97 1s4nB1 ASN 436 HB2 -0.05 0.00 0.14 -0.04 2.88 2.94 1s4nB1 ASN 436 HB3 -0.01 0.02 0.00 -0.04 2.79 2.76 1s4nB1 ASN 436 HD21 0.14 0.03 -0.06 -0.04 7.03 7.10 1s4nB1 ASN 436 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 1s4nB1 TRP 437 H 0.18 0.57 -0.45 -0.55 7.97 7.72 1s4nB1 TRP 437 HA 0.04 0.01 0.27 -0.75 4.62 4.19 1s4nB1 TRP 437 HB2 -0.95 -0.03 0.02 -0.04 3.23 2.23 1s4nB1 TRP 437 HB3 -0.73 0.11 0.05 -0.04 3.23 2.62 1s4nB1 TRP 437 HD1 -0.18 0.31 -0.07 -0.04 7.22 7.23 1s4nB1 TRP 437 HE1 -0.08 0.01 -0.03 -0.04 10.20 10.06 1s4nB1 TRP 437 HE3 -0.02 0.02 -0.22 -0.04 7.59 7.33 1s4nB1 TRP 437 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.35 1s4nB1 TRP 437 HZ3 0.03 0.04 -0.07 -0.04 7.13 7.09 1s4nB1 TRP 437 HH2 -0.00 0.02 -0.04 -0.04 7.19 7.12 1s4nB1 LYS 438 H -0.97 0.17 -0.25 -0.55 8.42 6.81 1s4nB1 LYS 438 HA -0.73 0.12 0.38 -0.75 4.32 3.34 1s4nB1 LYS 438 HB2 -0.64 0.01 0.03 -0.04 1.87 1.23 1s4nB1 LYS 438 HB3 -0.47 0.03 -0.05 -0.04 1.79 1.26 1s4nB1 LYS 438 HG2 -2.18 -0.01 -0.00 -0.04 1.46 -0.77 1s4nB1 LYS 438 HG3 -0.68 0.02 0.00 -0.04 1.46 0.76 1s4nB1 LYS 438 HD2 -0.55 -0.00 0.04 -0.04 1.69 1.14 1s4nB1 LYS 438 HD3 -1.70 0.01 -0.03 -0.04 1.68 -0.07 1s4nB1 LYS 438 HE2 -0.29 0.00 -0.02 -0.04 2.99 2.65 1s4nB1 LYS 438 HE3 -0.28 -0.00 -0.01 -0.04 2.99 2.66 1s4nB1 LYS 439 H -0.19 0.36 -0.33 -0.55 8.42 7.71 1s4nB1 LYS 439 HA -0.17 0.05 0.37 -0.75 4.32 3.81 1s4nB1 LYS 439 HB2 -0.33 0.12 0.06 -0.04 1.87 1.67 1s4nB1 LYS 439 HB3 -0.25 -0.02 0.08 -0.04 1.79 1.56 1s4nB1 LYS 439 HG2 -0.16 -0.03 0.01 -0.04 1.46 1.24 1s4nB1 LYS 439 HG3 -0.15 0.01 0.08 -0.04 1.46 1.36 1s4nB1 LYS 439 HD2 -0.11 -0.02 0.01 -0.04 1.69 1.54 1s4nB1 LYS 439 HD3 -0.14 -0.00 0.02 -0.04 1.68 1.51 1s4nB1 LYS 439 HE2 -0.14 0.01 0.03 -0.04 2.99 2.85 1s4nB1 LYS 439 HE3 -0.11 0.00 0.01 -0.04 2.99 2.85 1s4nB1 PHE 440 H 0.14 0.41 -0.44 -0.55 8.34 7.90 1s4nB1 PHE 440 HA 0.05 0.10 0.48 -0.75 4.62 4.50 1s4nB1 PHE 440 HB2 0.18 0.25 -0.06 -0.04 3.15 3.48 1s4nB1 PHE 440 HB3 0.13 -0.07 -0.14 -0.04 3.06 2.93 1s4nB1 PHE 440 HD2 0.12 0.12 0.02 -0.04 7.28 7.50 1s4nB1 PHE 440 HE2 0.10 -0.04 -0.09 -0.04 7.38 7.31 1s4nB1 PHE 440 HZ 0.09 -0.02 -0.09 -0.04 7.32 7.26 1s4nB1 ARG 441 H 0.01 0.56 -0.46 -0.55 8.46 8.01 1s4nB1 ARG 441 HA 0.08 0.05 0.88 -0.75 4.34 4.61 1s4nB1 ARG 441 HB2 -0.07 0.09 0.10 -0.04 1.90 1.99 1s4nB1 ARG 441 HB3 0.03 -0.07 0.20 -0.04 1.80 1.92 1s4nB1 ARG 441 HG2 0.19 0.10 -0.17 -0.04 1.67 1.75 1s4nB1 ARG 441 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 1s4nB1 ARG 441 HD2 0.17 -0.06 -0.00 -0.04 3.22 3.29 1s4nB1 ARG 441 HD3 0.12 -0.06 0.04 -0.04 3.22 3.28 1s4nB1 GLU 442 H -0.03 0.34 -0.37 -0.55 8.60 7.99 1s4nB1 GLU 442 HA -0.04 0.12 0.37 -0.75 4.29 3.98 1s4nB1 GLU 442 HB2 -0.06 0.11 0.11 -0.04 2.09 2.22 1s4nB1 GLU 442 HB3 -0.05 -0.05 0.08 -0.04 1.99 1.93 1s4nB1 GLU 442 HG2 -0.08 -0.03 -0.01 -0.04 2.34 2.17 1s4nB1 GLU 442 HG3 -0.10 0.03 0.04 -0.04 2.34 2.27