============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 2 1.000 -2.568 96.504 77.544 -99.200 -91.000 TYR 9 0.840 2.091 88.713 76.997 -99.200 -91.000 TRP 33 1.040 28.238 95.540 71.025 -99.200 -91.000 TRP6 33 1.020 26.374 96.837 71.738 -99.200 -91.000 TRP 34 1.040 24.378 93.709 74.193 -99.200 -91.000 TRP6 34 1.020 22.877 91.950 74.641 -99.200 -91.000 PHE 42 1.000 19.175 88.245 76.054 -99.200 -91.000 TYR 48 0.840 17.563 85.882 81.073 -99.200 -91.000 PHE 49 1.000 8.807 85.996 82.580 -99.200 -91.000 TYR 55 0.840 15.997 75.339 77.939 -99.200 -91.000 HIS 60 0.900 29.339 80.976 78.027 -99.200 -91.000 PHE 66 1.000 34.702 74.683 73.517 -99.200 -91.000 PHE 71 1.000 19.198 84.441 71.103 -99.200 -91.000 TYR 84 0.840 37.093 82.536 61.933 -99.200 -91.000 PHE 91 1.000 18.654 88.388 61.777 -99.200 -91.000 TYR 92 0.840 15.234 88.555 69.307 -99.200 -91.000 PHE 101 1.000 16.726 82.248 57.257 -99.200 -91.000 PHE 104 1.000 23.181 85.300 62.325 -99.200 -91.000 TYR 106 0.840 18.121 76.285 64.306 -99.200 -91.000 PHE 110 1.000 10.777 92.219 59.662 -99.200 -91.000 PHE 115 1.000 15.111 78.273 55.218 -99.200 -91.000 TYR 119 0.840 11.155 83.686 60.385 -99.200 -91.000 TYR 125 0.840 2.465 91.688 67.779 -99.200 -91.000 TYR 126 0.840 4.197 86.930 72.820 -99.200 -91.000 HIS 130 0.900 8.381 90.068 79.665 -99.200 -91.000 HIS 131 0.900 9.958 94.729 78.481 -99.200 -91.000 TYR 143 0.840 -4.847 98.917 81.150 -99.200 -91.000 TYR 151 0.840 4.008 88.157 82.268 -99.200 -91.000 HIS 158 0.900 2.752 98.326 96.641 -99.200 -91.000 PHE 160 1.000 0.187 101.936 85.358 -99.200 -91.000 HIS 164 0.900 2.051 105.094 84.275 -99.200 -91.000 PHE 182 1.000 -6.795 115.282 65.840 -99.200 -91.000 PHE 185 1.000 5.114 112.800 65.428 -99.200 -91.000 PHE 198 1.000 -1.543 110.210 58.308 -99.200 -91.000 TYR 199 0.840 3.115 116.898 62.925 -99.200 -91.000 TYR 220 0.840 7.302 119.355 78.815 -99.200 -91.000 PHE 228 1.000 2.307 113.622 74.822 -99.200 -91.000 TYR 232 0.840 -2.718 115.052 73.858 -99.200 -91.000 PHE 234 1.000 -8.619 110.218 66.666 -99.200 -91.000 PHE 238 1.000 2.069 107.363 59.451 -99.200 -91.000 TYR 244 0.840 3.987 93.892 52.603 -99.200 -91.000 TYR 246 0.840 10.342 96.645 61.999 -99.200 -91.000 TYR 255 0.840 -4.382 98.270 70.014 -99.200 -91.000 PHE 256 1.000 -0.044 100.046 79.543 -99.200 -91.000 HIS 258 0.900 -9.464 103.568 77.371 -99.200 -91.000 TYR 263 0.840 0.782 99.949 62.152 -99.200 -91.000 TRP 264 1.040 2.365 104.027 56.221 -99.200 -91.000 TRP6 264 1.020 4.731 103.983 56.204 -99.200 -91.000 PHE 273 1.000 -1.638 94.145 67.359 -99.200 -91.000 PHE 278 1.000 -5.144 98.797 63.328 -99.200 -91.000 HIS 282 0.900 0.099 100.317 55.565 -99.200 -91.000 PHE 284 1.000 -8.882 104.705 55.309 -99.200 -91.000 PHE 287 1.000 -0.007 108.730 53.367 -99.200 -91.000 TYR 293 0.840 -12.543 105.599 59.681 -99.200 -91.000 TYR 296 0.840 -17.729 109.127 60.496 -99.200 -91.000 HIS 298 0.900 -11.197 115.220 67.113 -99.200 -91.000 HIS 300 0.900 -19.338 112.071 62.181 -99.200 -91.000 TYR 304 0.840 -12.465 108.594 70.076 -99.200 -91.000 TYR 309 0.840 -15.404 102.254 74.948 -99.200 -91.000 TYR 321 0.840 -6.972 85.112 65.418 -99.200 -91.000 PHE 322 1.000 -1.392 87.601 71.599 -99.200 -91.000 TYR 323 0.840 -0.839 85.958 60.918 -99.200 -91.000 PHE 328 1.000 5.443 83.418 78.012 -99.200 -91.000 PHE 334 1.000 12.604 78.766 66.261 -99.200 -91.000 PHE 335 1.000 14.932 79.871 71.339 -99.200 -91.000 TYR 345 0.840 19.371 73.251 59.449 -99.200 -91.000 HIS 346 0.900 27.288 77.360 61.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzwA1 MET 1 HA 0.30 -0.13 0.29 -0.75 4.52 4.22 2nzwA1 MET 1 HB2 0.18 0.23 0.16 -0.04 2.15 2.68 2nzwA1 MET 1 HB3 0.07 -0.06 0.12 -0.04 2.03 2.13 2nzwA1 MET 1 HG2 0.11 0.00 0.01 -0.04 2.63 2.71 2nzwA1 MET 1 HG3 0.13 -0.23 -0.07 -0.04 2.56 2.36 2nzwA1 MET 1 HE3 0.11 -0.03 0.06 -0.04 2.10 2.20 2nzwA1 PHE 2 H 0.37 0.16 0.17 -0.55 8.34 8.49 2nzwA1 PHE 2 HA -0.09 0.07 0.53 -0.75 4.62 4.37 2nzwA1 PHE 2 HB2 -0.08 0.36 0.01 -0.04 3.15 3.40 2nzwA1 PHE 2 HB3 -0.72 0.00 0.13 -0.04 3.06 2.44 2nzwA1 PHE 2 HD2 -0.71 0.04 -0.17 -0.04 7.28 6.41 2nzwA1 PHE 2 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 2nzwA1 PHE 2 HZ -0.07 -0.04 -0.09 -0.04 7.32 7.08 2nzwA1 GLN 3 H 0.17 0.18 0.02 -0.55 8.47 8.30 2nzwA1 GLN 3 HA -0.11 -0.02 0.27 -0.75 4.36 3.74 2nzwA1 GLN 3 HB2 0.22 0.06 0.17 -0.04 2.15 2.56 2nzwA1 GLN 3 HB3 0.07 0.10 0.09 -0.04 2.02 2.24 2nzwA1 GLN 3 HG2 0.05 0.06 0.02 -0.04 2.40 2.49 2nzwA1 GLN 3 HG3 0.00 -0.04 -0.15 -0.04 2.39 2.15 2nzwA1 GLN 3 HE21 0.03 0.50 0.15 -0.04 6.97 7.62 2nzwA1 GLN 3 HE22 -0.00 -0.09 0.06 -0.04 7.69 7.62 2nzwA1 PRO 4 HA -0.10 0.06 0.63 -0.51 4.44 4.52 2nzwA1 PRO 4 HB2 -0.11 -0.03 0.02 -0.04 2.28 2.12 2nzwA1 PRO 4 HB3 -0.06 0.03 0.09 -0.04 2.02 2.04 2nzwA1 PRO 4 HG2 -0.10 0.14 0.08 -0.04 2.03 2.11 2nzwA1 PRO 4 HG3 -0.03 0.12 0.02 -0.04 2.03 2.10 2nzwA1 PRO 4 HD2 -0.03 0.19 -0.72 -0.04 3.68 3.08 2nzwA1 PRO 4 HD3 0.01 0.09 -0.04 -0.04 3.65 3.66 2nzwA1 LEU 5 H -0.31 0.54 -0.08 -0.55 8.37 7.97 2nzwA1 LEU 5 HA -0.25 -0.00 0.54 -0.75 4.35 3.89 2nzwA1 LEU 5 HB2 -0.32 0.02 0.16 -0.04 1.64 1.46 2nzwA1 LEU 5 HB3 -0.57 0.21 0.23 -0.04 1.64 1.47 2nzwA1 LEU 5 HG -0.21 -0.04 -0.21 -0.04 1.64 1.15 2nzwA1 LEU 5 HD13 0.07 -0.03 0.01 -0.04 0.93 0.93 2nzwA1 LEU 5 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 2nzwA1 LEU 6 H -0.65 0.60 -0.10 -0.55 8.37 7.67 2nzwA1 LEU 6 HA -0.25 -0.01 0.33 -0.75 4.35 3.66 2nzwA1 LEU 6 HB2 -0.77 -0.01 -0.04 -0.04 1.64 0.79 2nzwA1 LEU 6 HB3 -0.29 0.15 0.04 -0.04 1.64 1.49 2nzwA1 LEU 6 HG -0.04 -0.01 -0.26 -0.04 1.64 1.28 2nzwA1 LEU 6 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2nzwA1 LEU 6 HD23 0.12 0.02 -0.23 -0.04 0.89 0.76 2nzwA1 ASP 7 H -0.15 0.47 -0.21 -0.55 8.40 7.96 2nzwA1 ASP 7 HA -0.03 0.00 0.47 -0.75 4.63 4.32 2nzwA1 ASP 7 HB2 -0.08 0.11 0.18 -0.04 2.71 2.89 2nzwA1 ASP 7 HB3 -0.04 -0.05 -0.02 -0.04 2.70 2.54 2nzwA1 ALA 8 H -0.10 0.56 -0.16 -0.55 8.40 8.16 2nzwA1 ALA 8 HA -0.03 0.02 0.49 -0.75 4.34 4.07 2nzwA1 ALA 8 HB3 -0.27 0.03 0.08 -0.04 1.41 1.21 2nzwA1 TYR 9 H 0.18 0.61 -0.22 -0.55 8.29 8.30 2nzwA1 TYR 9 HA 0.48 -0.02 0.25 -0.75 4.56 4.52 2nzwA1 TYR 9 HB2 0.22 0.00 0.05 -0.04 3.06 3.29 2nzwA1 TYR 9 HB3 -0.04 0.11 0.12 -0.04 2.98 3.13 2nzwA1 TYR 9 HD2 -0.27 0.03 -0.11 -0.04 7.15 6.75 2nzwA1 TYR 9 HE2 -1.14 -0.01 -0.11 -0.04 6.85 5.54 2nzwA1 VAL 10 H 0.03 0.66 -0.09 -0.55 8.24 8.29 2nzwA1 VAL 10 HA -0.20 -0.03 0.39 -0.75 4.13 3.53 2nzwA1 VAL 10 HB -0.02 0.14 0.17 -0.04 2.12 2.38 2nzwA1 VAL 10 HG13 0.01 -0.05 -0.08 -0.04 0.97 0.81 2nzwA1 VAL 10 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 2nzwA1 GLU 11 H -0.02 0.52 -0.28 -0.55 8.60 8.27 2nzwA1 GLU 11 HA -0.04 0.02 0.54 -0.75 4.29 4.05 2nzwA1 GLU 11 HB2 0.02 0.14 0.19 -0.04 2.09 2.40 2nzwA1 GLU 11 HB3 0.00 -0.06 0.07 -0.04 1.99 1.96 2nzwA1 GLU 11 HG2 -0.01 0.22 0.09 -0.04 2.34 2.59 2nzwA1 GLU 11 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 2nzwA1 SER 12 H 0.00 0.59 -0.09 -0.55 8.46 8.42 2nzwA1 SER 12 HA 0.03 0.03 0.51 -0.75 4.49 4.31 2nzwA1 SER 12 HB2 0.14 0.04 0.29 -0.04 3.95 4.38 2nzwA1 SER 12 HB3 0.37 0.06 0.15 -0.04 3.93 4.47 2nzwA1 ALA 13 H -0.36 0.34 -0.72 -0.55 8.40 7.12 2nzwA1 ALA 13 HA -1.61 -0.05 0.70 -0.75 4.34 2.63 2nzwA1 ALA 13 HB3 -0.83 0.02 0.09 -0.04 1.41 0.65 2nzwA1 SER 14 H -0.17 0.47 -0.31 -0.55 8.46 7.90 2nzwA1 SER 14 HA -0.08 0.02 0.59 -0.75 4.49 4.26 2nzwA1 SER 14 HB2 -0.05 -0.03 0.19 -0.04 3.95 4.02 2nzwA1 SER 14 HB3 -0.05 0.22 0.29 -0.04 3.93 4.35 2nzwA1 ILE 15 H -0.02 0.32 0.28 -0.55 8.25 8.27 2nzwA1 ILE 15 HA 0.01 0.07 0.57 -0.75 4.18 4.08 2nzwA1 ILE 15 HB 0.03 -0.03 0.07 -0.04 1.89 1.91 2nzwA1 ILE 15 HG12 0.03 -0.04 0.03 -0.04 1.49 1.47 2nzwA1 ILE 15 HG13 0.00 0.29 -0.31 -0.04 1.21 1.15 2nzwA1 ILE 15 HG23 0.11 -0.00 -0.33 -0.04 0.93 0.67 2nzwA1 ILE 15 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.85 2nzwA1 GLU 16 H -0.00 0.07 0.10 -0.55 8.60 8.22 2nzwA1 GLU 16 HA -0.01 0.02 0.41 -0.75 4.29 3.96 2nzwA1 GLU 16 HB2 -0.02 0.05 -0.07 -0.04 2.09 2.01 2nzwA1 GLU 16 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 2nzwA1 GLU 16 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2nzwA1 GLU 16 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 2nzwA1 LYS 17 H -0.02 0.06 0.19 -0.55 8.42 8.10 2nzwA1 LYS 17 HA -0.03 0.12 0.65 -0.75 4.32 4.31 2nzwA1 LYS 17 HB2 -0.02 -0.02 0.17 -0.04 1.87 1.96 2nzwA1 LYS 17 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 2nzwA1 LYS 17 HG2 -0.03 0.08 0.06 -0.04 1.46 1.53 2nzwA1 LYS 17 HG3 -0.03 0.02 0.10 -0.04 1.46 1.52 2nzwA1 LYS 17 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2nzwA1 LYS 17 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 2nzwA1 LYS 17 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2nzwA1 LYS 17 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 2nzwA1 MET 18 H -0.05 0.18 0.18 -0.55 8.47 8.23 2nzwA1 MET 18 HA -0.05 0.03 0.42 -0.75 4.52 4.16 2nzwA1 MET 18 HB2 -0.09 0.17 0.17 -0.04 2.15 2.36 2nzwA1 MET 18 HB3 -0.07 -0.04 0.06 -0.04 2.03 1.93 2nzwA1 MET 18 HG2 -0.07 -0.03 -0.10 -0.04 2.63 2.39 2nzwA1 MET 18 HG3 -0.08 -0.03 0.05 -0.04 2.56 2.46 2nzwA1 MET 18 HE3 -0.19 0.02 0.07 -0.04 2.10 1.96 2nzwA1 ALA 19 H -0.04 0.12 0.14 -0.55 8.40 8.07 2nzwA1 ALA 19 HA -0.03 0.17 0.85 -0.75 4.34 4.58 2nzwA1 ALA 19 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2nzwA1 SER 20 H -0.02 0.19 0.16 -0.55 8.46 8.24 2nzwA1 SER 20 HA -0.02 0.02 0.33 -0.75 4.49 4.07 2nzwA1 SER 20 HB2 -0.02 0.06 -0.35 -0.04 3.95 3.60 2nzwA1 SER 20 HB3 -0.01 0.04 0.14 -0.04 3.93 4.05 2nzwA1 LYS 21 H -0.03 0.10 -0.21 -0.55 8.42 7.72 2nzwA1 LYS 21 HA -0.03 0.03 0.27 -0.75 4.32 3.83 2nzwA1 LYS 21 HB2 -0.01 0.11 0.06 -0.04 1.87 1.99 2nzwA1 LYS 21 HB3 -0.02 0.02 0.09 -0.04 1.79 1.85 2nzwA1 LYS 21 HG2 -0.02 0.05 -0.01 -0.04 1.46 1.44 2nzwA1 LYS 21 HG3 -0.02 -0.13 -0.24 -0.04 1.46 1.03 2nzwA1 LYS 21 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2nzwA1 LYS 21 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 2nzwA1 LYS 21 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 2nzwA1 LYS 21 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 2nzwA1 SER 22 H -0.04 0.10 -0.13 -0.55 8.46 7.84 2nzwA1 SER 22 HA -0.02 0.19 0.76 -0.75 4.49 4.67 2nzwA1 SER 22 HB2 -0.03 -0.04 0.14 -0.04 3.95 3.98 2nzwA1 SER 22 HB3 -0.02 0.04 -0.07 -0.04 3.93 3.83 2nzwA1 PRO 23 HA -0.10 0.19 0.38 -0.51 4.44 4.40 2nzwA1 PRO 23 HB2 -0.05 -0.06 -0.30 -0.04 2.28 1.83 2nzwA1 PRO 23 HB3 -0.12 0.09 -0.49 -0.04 2.02 1.46 2nzwA1 PRO 23 HG2 -0.06 0.07 -0.13 -0.04 2.03 1.87 2nzwA1 PRO 23 HG3 -0.08 -0.00 -0.12 -0.04 2.03 1.79 2nzwA1 PRO 23 HD2 -0.03 0.13 -0.18 -0.04 3.68 3.57 2nzwA1 PRO 23 HD3 -0.04 -0.23 -0.44 -0.04 3.65 2.91 2nzwA1 PRO 24 HA 0.02 0.05 0.43 -0.51 4.44 4.42 2nzwA1 PRO 24 HB2 0.08 0.07 0.05 -0.04 2.28 2.43 2nzwA1 PRO 24 HB3 0.01 -0.02 0.16 -0.04 2.02 2.13 2nzwA1 PRO 24 HG2 -0.00 0.05 0.14 -0.04 2.03 2.17 2nzwA1 PRO 24 HG3 -0.04 -0.02 0.13 -0.04 2.03 2.05 2nzwA1 PRO 24 HD2 -0.17 0.23 0.29 -0.04 3.68 3.99 2nzwA1 PRO 24 HD3 -0.07 0.20 0.31 -0.04 3.65 4.05 2nzwA1 PRO 25 HA 0.03 0.27 0.60 -0.51 4.44 4.83 2nzwA1 PRO 25 HB2 0.02 -0.04 -0.02 -0.04 2.28 2.19 2nzwA1 PRO 25 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 2nzwA1 PRO 25 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 2nzwA1 PRO 25 HG3 0.02 0.00 0.08 -0.04 2.03 2.09 2nzwA1 PRO 25 HD2 0.03 0.07 0.24 -0.04 3.68 3.97 2nzwA1 PRO 25 HD3 0.02 0.14 0.18 -0.04 3.65 3.95 2nzwA1 LEU 26 H -0.01 0.59 0.21 -0.55 8.37 8.60 2nzwA1 LEU 26 HA -0.08 0.12 0.74 -0.75 4.35 4.37 2nzwA1 LEU 26 HB2 -0.30 0.13 -0.15 -0.04 1.64 1.28 2nzwA1 LEU 26 HB3 -0.13 -0.05 -0.08 -0.04 1.64 1.34 2nzwA1 LEU 26 HG -0.18 -0.08 -0.32 -0.04 1.64 1.02 2nzwA1 LEU 26 HD13 -0.23 -0.01 -0.03 -0.04 0.93 0.62 2nzwA1 LEU 26 HD23 -0.62 -0.00 -0.14 -0.04 0.89 0.09 2nzwA1 LYS 27 H -0.06 0.18 0.13 -0.55 8.42 8.11 2nzwA1 LYS 27 HA -0.19 0.27 1.00 -0.75 4.32 4.64 2nzwA1 LYS 27 HB2 -0.05 -0.06 0.19 -0.04 1.87 1.91 2nzwA1 LYS 27 HB3 -0.30 0.02 -0.00 -0.04 1.79 1.47 2nzwA1 LYS 27 HG2 0.08 0.05 -0.04 -0.04 1.46 1.51 2nzwA1 LYS 27 HG3 -0.30 0.02 -0.04 -0.04 1.46 1.10 2nzwA1 LYS 27 HD2 -0.05 -0.01 -0.36 -0.04 1.69 1.24 2nzwA1 LYS 27 HD3 -0.00 0.01 -0.14 -0.04 1.68 1.51 2nzwA1 LYS 27 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.95 2nzwA1 LYS 27 HE3 0.03 0.03 -0.08 -0.04 2.99 2.93 2nzwA1 ILE 28 H -0.15 0.78 0.38 -0.55 8.25 8.71 2nzwA1 ILE 28 HA 0.04 0.22 1.05 -0.75 4.18 4.73 2nzwA1 ILE 28 HB 0.04 -0.03 0.07 -0.04 1.89 1.94 2nzwA1 ILE 28 HG12 0.03 0.03 -0.28 -0.04 1.49 1.23 2nzwA1 ILE 28 HG13 -0.06 0.03 -0.32 -0.04 1.21 0.82 2nzwA1 ILE 28 HG23 0.10 -0.01 -0.24 -0.04 0.93 0.74 2nzwA1 ILE 28 HD13 -0.09 -0.00 -0.15 -0.04 0.88 0.59 2nzwA1 ALA 29 H 0.07 0.79 0.44 -0.55 8.40 9.15 2nzwA1 ALA 29 HA 0.05 0.18 0.83 -0.75 4.34 4.65 2nzwA1 ALA 29 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 2nzwA1 VAL 30 H -0.14 0.62 0.33 -0.55 8.24 8.51 2nzwA1 VAL 30 HA -0.36 0.27 0.88 -0.75 4.13 4.17 2nzwA1 VAL 30 HB -1.37 -0.15 0.12 -0.04 2.12 0.68 2nzwA1 VAL 30 HG13 -0.32 0.03 -0.26 -0.04 0.97 0.38 2nzwA1 VAL 30 HG23 -0.28 0.05 -0.18 -0.04 0.95 0.49 2nzwA1 ALA 31 H -1.52 0.10 0.15 -0.55 8.40 6.58 2nzwA1 ALA 31 HA -0.48 0.02 0.35 -0.75 4.34 3.47 2nzwA1 ALA 31 HB3 -1.71 -0.02 0.13 -0.04 1.41 -0.23 2nzwA1 ASN 32 H -0.17 0.08 0.23 -0.55 8.53 8.13 2nzwA1 ASN 32 HA -0.14 0.24 0.63 -0.75 4.76 4.73 2nzwA1 ASN 32 HB2 0.04 -0.14 0.16 -0.04 2.88 2.90 2nzwA1 ASN 32 HB3 0.00 0.06 0.16 -0.04 2.79 2.97 2nzwA1 ASN 32 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 2nzwA1 ASN 32 HD22 0.01 -0.11 0.06 -0.04 7.74 7.66 2nzwA1 TRP 33 H -0.14 -0.06 -0.16 -0.55 7.97 7.06 2nzwA1 TRP 33 HA 0.05 0.18 0.47 -0.75 4.62 4.57 2nzwA1 TRP 33 HB2 0.07 0.01 0.07 -0.04 3.23 3.35 2nzwA1 TRP 33 HB3 0.03 -0.01 0.06 -0.04 3.23 3.27 2nzwA1 TRP 33 HD1 -0.02 -0.03 0.06 -0.04 7.22 7.20 2nzwA1 TRP 33 HE1 0.00 -0.02 0.02 -0.04 10.20 10.16 2nzwA1 TRP 33 HE3 0.17 0.02 -0.25 -0.04 7.59 7.49 2nzwA1 TRP 33 HZ2 0.24 0.00 -0.01 -0.04 7.44 7.63 2nzwA1 TRP 33 HZ3 0.13 -0.03 -0.03 -0.04 7.13 7.17 2nzwA1 TRP 33 HH2 0.21 0.01 -0.02 -0.04 7.19 7.35 2nzwA1 TRP 34 H -0.65 0.18 -0.41 -0.55 7.97 6.54 2nzwA1 TRP 34 HA -0.58 -0.09 0.41 -0.75 4.62 3.60 2nzwA1 TRP 34 HB2 -0.40 0.25 0.02 -0.04 3.23 3.07 2nzwA1 TRP 34 HB3 -0.28 0.04 -0.13 -0.04 3.23 2.82 2nzwA1 TRP 34 HD1 -2.65 -0.04 -0.05 -0.04 7.22 4.44 2nzwA1 TRP 34 HE1 -0.49 -0.02 0.01 -0.04 10.20 9.67 2nzwA1 TRP 34 HE3 -0.23 0.05 -0.14 -0.04 7.59 7.23 2nzwA1 TRP 34 HZ2 -0.22 -0.02 0.00 -0.04 7.44 7.17 2nzwA1 TRP 34 HZ3 -0.57 0.07 -0.06 -0.04 7.13 6.53 2nzwA1 TRP 34 HH2 -0.83 0.04 -0.03 -0.04 7.19 6.33 2nzwA1 GLY 35 H 0.09 -0.06 0.22 -0.55 8.43 8.14 2nzwA1 GLY 35 HA2 0.09 0.32 0.76 -0.51 4.01 4.66 2nzwA1 GLY 35 HA3 0.08 -0.01 0.39 -0.51 4.01 3.96 2nzwA1 ASP 36 H 0.03 0.22 0.15 -0.55 8.40 8.25 2nzwA1 ASP 36 HA 0.01 0.13 0.35 -0.75 4.63 4.37 2nzwA1 ASP 36 HB2 0.01 -0.01 0.12 -0.04 2.71 2.79 2nzwA1 ASP 36 HB3 0.00 0.07 0.07 -0.04 2.70 2.80 2nzwA1 GLU 37 H -0.02 0.05 -0.22 -0.55 8.60 7.87 2nzwA1 GLU 37 HA -0.06 0.16 0.44 -0.75 4.29 4.07 2nzwA1 GLU 37 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.08 2nzwA1 GLU 37 HB3 -0.07 0.04 -0.04 -0.04 1.99 1.88 2nzwA1 GLU 37 HG2 -0.04 0.05 0.03 -0.04 2.34 2.34 2nzwA1 GLU 37 HG3 -0.02 0.01 0.02 -0.04 2.34 2.30 2nzwA1 GLU 38 H -0.16 0.05 -0.07 -0.55 8.60 7.86 2nzwA1 GLU 38 HA -0.45 0.04 0.31 -0.75 4.29 3.44 2nzwA1 GLU 38 HB2 -0.64 0.05 0.10 -0.04 2.09 1.56 2nzwA1 GLU 38 HB3 -2.00 0.03 -0.00 -0.04 1.99 -0.02 2nzwA1 GLU 38 HG2 -0.49 0.02 0.04 -0.04 2.34 1.88 2nzwA1 GLU 38 HG3 -0.31 0.03 0.05 -0.04 2.34 2.07 2nzwA1 ILE 39 H -0.16 0.46 -0.39 -0.55 8.25 7.61 2nzwA1 ILE 39 HA -0.02 0.02 0.35 -0.75 4.18 3.78 2nzwA1 ILE 39 HB 0.00 0.03 0.05 -0.04 1.89 1.94 2nzwA1 ILE 39 HG12 0.27 -0.01 -0.09 -0.04 1.49 1.61 2nzwA1 ILE 39 HG13 0.25 -0.05 -0.17 -0.04 1.21 1.20 2nzwA1 ILE 39 HG23 0.05 0.01 -0.19 -0.04 0.93 0.76 2nzwA1 ILE 39 HD13 0.10 -0.00 -0.23 -0.04 0.88 0.70 2nzwA1 LYS 40 H -0.10 0.53 -0.13 -0.55 8.42 8.17 2nzwA1 LYS 40 HA -0.10 0.03 0.37 -0.75 4.32 3.87 2nzwA1 LYS 40 HB2 -0.06 0.10 0.19 -0.04 1.87 2.06 2nzwA1 LYS 40 HB3 -0.08 0.02 0.14 -0.04 1.79 1.83 2nzwA1 LYS 40 HG2 -0.06 -0.00 -0.08 -0.04 1.46 1.27 2nzwA1 LYS 40 HG3 -0.05 0.00 0.03 -0.04 1.46 1.40 2nzwA1 LYS 40 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 2nzwA1 LYS 40 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.59 2nzwA1 LYS 40 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.89 2nzwA1 LYS 40 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2nzwA1 GLU 41 H -0.18 0.54 -0.13 -0.55 8.60 8.29 2nzwA1 GLU 41 HA -0.09 0.04 0.33 -0.75 4.29 3.81 2nzwA1 GLU 41 HB2 -0.15 -0.04 0.04 -0.04 2.09 1.90 2nzwA1 GLU 41 HB3 -0.28 0.08 0.14 -0.04 1.99 1.89 2nzwA1 GLU 41 HG2 -0.11 0.01 -0.31 -0.04 2.34 1.89 2nzwA1 GLU 41 HG3 -0.09 -0.02 -0.03 -0.04 2.34 2.17 2nzwA1 PHE 42 H -0.18 0.49 -0.29 -0.55 8.34 7.81 2nzwA1 PHE 42 HA -0.12 -0.05 0.41 -0.75 4.62 4.10 2nzwA1 PHE 42 HB2 -0.47 -0.06 0.07 -0.04 3.15 2.66 2nzwA1 PHE 42 HB3 -0.12 0.14 0.14 -0.04 3.06 3.18 2nzwA1 PHE 42 HD2 0.14 -0.00 -0.06 -0.04 7.28 7.31 2nzwA1 PHE 42 HE2 0.09 0.00 -0.11 -0.04 7.38 7.32 2nzwA1 PHE 42 HZ -0.42 0.04 -0.14 -0.04 7.32 6.76 2nzwA1 LYS 43 H -0.23 0.68 -0.01 -0.55 8.42 8.31 2nzwA1 LYS 43 HA -1.81 0.00 0.40 -0.75 4.32 2.15 2nzwA1 LYS 43 HB2 -0.31 0.05 0.07 -0.04 1.87 1.65 2nzwA1 LYS 43 HB3 -0.60 -0.00 0.08 -0.04 1.79 1.22 2nzwA1 LYS 43 HG2 -0.86 -0.02 -0.01 -0.04 1.46 0.52 2nzwA1 LYS 43 HG3 -0.23 0.08 -0.01 -0.04 1.46 1.27 2nzwA1 LYS 43 HD2 -0.11 -0.03 -0.05 -0.04 1.69 1.46 2nzwA1 LYS 43 HD3 -0.12 0.03 -0.01 -0.04 1.68 1.54 2nzwA1 LYS 43 HE2 0.09 0.03 -0.04 -0.04 2.99 3.03 2nzwA1 LYS 43 HE3 0.03 -0.05 -0.07 -0.04 2.99 2.86 2nzwA1 ASN 44 H -0.17 0.23 -0.84 -0.55 8.53 7.20 2nzwA1 ASN 44 HA 0.01 0.18 0.79 -0.75 4.76 4.99 2nzwA1 ASN 44 HB2 -0.01 0.12 0.08 -0.04 2.88 3.02 2nzwA1 ASN 44 HB3 0.18 -0.11 0.02 -0.04 2.79 2.83 2nzwA1 ASN 44 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.84 2nzwA1 ASN 44 HD22 -0.05 0.07 -0.14 -0.04 7.74 7.58 2nzwA1 SER 45 H -0.14 0.44 -0.17 -0.55 8.46 8.04 2nzwA1 SER 45 HA 0.09 0.07 0.53 -0.75 4.49 4.43 2nzwA1 SER 45 HB2 0.11 -0.16 0.10 -0.04 3.95 3.95 2nzwA1 SER 45 HB3 0.07 0.11 0.13 -0.04 3.93 4.21 2nzwA1 VAL 46 H -0.12 0.10 0.16 -0.55 8.24 7.83 2nzwA1 VAL 46 HA -0.78 0.17 0.25 -0.75 4.13 3.02 2nzwA1 VAL 46 HB -0.19 0.04 0.14 -0.04 2.12 2.07 2nzwA1 VAL 46 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.94 2nzwA1 VAL 46 HG23 0.04 0.03 -0.06 -0.04 0.95 0.91 2nzwA1 LEU 47 H 0.02 0.03 -0.19 -0.55 8.37 7.69 2nzwA1 LEU 47 HA -0.11 0.08 0.25 -0.75 4.35 3.81 2nzwA1 LEU 47 HB2 0.09 -0.02 0.02 -0.04 1.64 1.69 2nzwA1 LEU 47 HB3 0.11 -0.02 -0.00 -0.04 1.64 1.68 2nzwA1 LEU 47 HG -0.20 0.05 -0.28 -0.04 1.64 1.17 2nzwA1 LEU 47 HD13 -0.22 0.00 -0.02 -0.04 0.93 0.65 2nzwA1 LEU 47 HD23 0.23 0.00 -0.09 -0.04 0.89 0.99 2nzwA1 TYR 48 H -0.18 0.09 -0.30 -0.55 8.29 7.36 2nzwA1 TYR 48 HA -0.36 0.02 0.35 -0.75 4.56 3.82 2nzwA1 TYR 48 HB2 -1.04 -0.04 0.03 -0.04 3.06 1.96 2nzwA1 TYR 48 HB3 -0.37 0.17 -0.01 -0.04 2.98 2.72 2nzwA1 TYR 48 HD2 -0.30 0.02 -0.23 -0.04 7.15 6.60 2nzwA1 TYR 48 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.73 2nzwA1 PHE 49 H 0.03 0.51 -0.25 -0.55 8.34 8.08 2nzwA1 PHE 49 HA -0.02 0.06 0.31 -0.75 4.62 4.22 2nzwA1 PHE 49 HB2 -0.17 0.09 -0.07 -0.04 3.15 2.96 2nzwA1 PHE 49 HB3 -0.35 -0.03 0.09 -0.04 3.06 2.72 2nzwA1 PHE 49 HD2 0.07 -0.01 -0.06 -0.04 7.28 7.23 2nzwA1 PHE 49 HE2 -0.11 -0.02 -0.07 -0.04 7.38 7.14 2nzwA1 PHE 49 HZ -0.28 0.03 -0.12 -0.04 7.32 6.90 2nzwA1 ILE 50 H -0.25 0.69 -0.13 -0.55 8.25 8.02 2nzwA1 ILE 50 HA -0.63 0.03 0.34 -0.75 4.18 3.17 2nzwA1 ILE 50 HB -0.34 0.07 0.10 -0.04 1.89 1.68 2nzwA1 ILE 50 HG12 -2.13 -0.03 0.02 -0.04 1.49 -0.70 2nzwA1 ILE 50 HG13 -0.97 0.02 0.01 -0.04 1.21 0.23 2nzwA1 ILE 50 HG23 -0.26 -0.02 -0.19 -0.04 0.93 0.43 2nzwA1 ILE 50 HD13 -0.19 -0.04 -0.14 -0.04 0.88 0.48 2nzwA1 LEU 51 H -0.31 0.53 -0.11 -0.55 8.37 7.93 2nzwA1 LEU 51 HA -0.11 0.00 0.39 -0.75 4.35 3.88 2nzwA1 LEU 51 HB2 -0.39 0.08 0.09 -0.04 1.64 1.38 2nzwA1 LEU 51 HB3 -0.25 -0.04 -0.04 -0.04 1.64 1.27 2nzwA1 LEU 51 HG -0.46 0.09 0.03 -0.04 1.64 1.26 2nzwA1 LEU 51 HD13 -0.66 -0.03 -0.12 -0.04 0.93 0.08 2nzwA1 LEU 51 HD23 -0.51 -0.01 -0.07 -0.04 0.89 0.26 2nzwA1 SER 52 H -0.35 0.59 -0.28 -0.55 8.46 7.87 2nzwA1 SER 52 HA -0.23 0.14 0.51 -0.75 4.49 4.15 2nzwA1 SER 52 HB2 -0.15 -0.08 0.15 -0.04 3.95 3.83 2nzwA1 SER 52 HB3 -0.42 -0.04 0.12 -0.04 3.93 3.54 2nzwA1 GLN 53 H -0.29 0.47 -0.48 -0.55 8.47 7.62 2nzwA1 GLN 53 HA -0.20 0.03 0.46 -0.75 4.36 3.90 2nzwA1 GLN 53 HB2 -0.18 0.07 0.07 -0.04 2.15 2.07 2nzwA1 GLN 53 HB3 -0.15 -0.10 0.12 -0.04 2.02 1.85 2nzwA1 GLN 53 HG2 -0.49 0.25 0.17 -0.04 2.40 2.29 2nzwA1 GLN 53 HG3 -0.22 -0.11 0.05 -0.04 2.39 2.08 2nzwA1 GLN 53 HE21 -0.56 -0.06 -0.05 -0.04 6.97 6.26 2nzwA1 GLN 53 HE22 -1.28 0.22 -0.03 -0.04 7.69 6.56 2nzwA1 ARG 54 H -0.19 0.41 -0.28 -0.55 8.46 7.85 2nzwA1 ARG 54 HA -0.27 0.12 0.87 -0.75 4.34 4.30 2nzwA1 ARG 54 HB2 -0.39 0.03 0.01 -0.04 1.90 1.51 2nzwA1 ARG 54 HB3 -0.65 -0.04 0.07 -0.04 1.80 1.14 2nzwA1 ARG 54 HG2 -0.15 -0.02 -0.36 -0.04 1.67 1.10 2nzwA1 ARG 54 HG3 -0.14 -0.07 -0.07 -0.04 1.67 1.35 2nzwA1 ARG 54 HD2 -0.20 -0.04 0.03 -0.04 3.22 2.97 2nzwA1 ARG 54 HD3 -0.16 0.17 0.04 -0.04 3.22 3.22 2nzwA1 TYR 55 H -0.11 0.38 0.12 -0.55 8.29 8.14 2nzwA1 TYR 55 HA -0.08 0.23 0.67 -0.75 4.56 4.63 2nzwA1 TYR 55 HB2 -0.16 -0.08 -0.18 -0.04 3.06 2.59 2nzwA1 TYR 55 HB3 -0.10 0.05 -0.15 -0.04 2.98 2.74 2nzwA1 TYR 55 HD2 -0.11 0.13 -0.10 -0.04 7.15 7.03 2nzwA1 TYR 55 HE2 -0.05 -0.04 -0.08 -0.04 6.85 6.64 2nzwA1 THR 56 H 0.05 0.58 -0.19 -0.55 8.28 8.18 2nzwA1 THR 56 HA -0.03 0.10 0.69 -0.75 4.39 4.39 2nzwA1 THR 56 HB 0.01 -0.06 0.04 -0.04 4.32 4.28 2nzwA1 THR 56 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.03 2nzwA1 ILE 57 H -0.09 0.20 0.06 -0.55 8.25 7.87 2nzwA1 ILE 57 HA -0.07 0.26 0.74 -0.75 4.18 4.36 2nzwA1 ILE 57 HB -0.27 -0.03 0.06 -0.04 1.89 1.61 2nzwA1 ILE 57 HG12 -0.22 -0.00 -0.20 -0.04 1.49 1.02 2nzwA1 ILE 57 HG13 -0.20 0.13 -0.26 -0.04 1.21 0.83 2nzwA1 ILE 57 HG23 -0.08 -0.03 -0.22 -0.04 0.93 0.56 2nzwA1 ILE 57 HD13 -0.79 -0.04 -0.15 -0.04 0.88 -0.15 2nzwA1 THR 58 H -0.05 0.69 0.44 -0.55 8.28 8.82 2nzwA1 THR 58 HA 0.05 0.15 0.89 -0.75 4.39 4.72 2nzwA1 THR 58 HB -0.09 -0.06 0.11 -0.04 4.32 4.24 2nzwA1 THR 58 HG23 0.08 0.00 -0.09 -0.04 1.22 1.17 2nzwA1 LEU 59 H 0.09 0.15 0.14 -0.55 8.37 8.21 2nzwA1 LEU 59 HA 0.03 0.32 1.04 -0.75 4.35 4.98 2nzwA1 LEU 59 HB2 0.13 -0.05 0.05 -0.04 1.64 1.73 2nzwA1 LEU 59 HB3 0.12 0.01 -0.03 -0.04 1.64 1.70 2nzwA1 LEU 59 HG 0.25 0.00 -0.14 -0.04 1.64 1.72 2nzwA1 LEU 59 HD13 0.30 -0.01 -0.08 -0.04 0.93 1.10 2nzwA1 LEU 59 HD23 0.35 0.02 -0.16 -0.04 0.89 1.07 2nzwA1 HIS 60 H 0.05 0.77 0.39 -0.55 8.41 9.07 2nzwA1 HIS 60 HA 0.01 0.21 1.15 -0.75 4.63 5.25 2nzwA1 HIS 60 HB2 0.00 -0.03 -0.06 -0.04 3.26 3.14 2nzwA1 HIS 60 HB3 -0.00 -0.03 -0.09 -0.04 3.20 3.03 2nzwA1 HIS 60 HD2 0.03 0.14 -0.26 -0.04 6.97 6.83 2nzwA1 HIS 60 HE1 0.07 0.07 0.00 -0.04 7.75 7.85 2nzwA1 GLN 61 H 0.04 0.12 0.15 -0.55 8.47 8.23 2nzwA1 GLN 61 HA -0.06 0.29 0.87 -0.75 4.36 4.70 2nzwA1 GLN 61 HB2 0.00 -0.03 0.02 -0.04 2.15 2.10 2nzwA1 GLN 61 HB3 -0.04 0.04 0.17 -0.04 2.02 2.15 2nzwA1 GLN 61 HG2 -0.14 0.13 -0.18 -0.04 2.40 2.17 2nzwA1 GLN 61 HG3 -0.00 -0.10 -0.40 -0.04 2.39 1.85 2nzwA1 GLN 61 HE21 0.05 0.44 -0.03 -0.04 6.97 7.39 2nzwA1 GLN 61 HE22 -0.10 0.12 0.02 -0.04 7.69 7.68 2nzwA1 ASN 62 H -0.04 0.03 0.05 -0.55 8.53 8.02 2nzwA1 ASN 62 HA -0.04 0.16 0.60 -0.75 4.76 4.72 2nzwA1 ASN 62 HB2 -0.07 0.00 0.07 -0.04 2.88 2.85 2nzwA1 ASN 62 HB3 -0.13 0.03 0.07 -0.04 2.79 2.72 2nzwA1 ASN 62 HD21 -0.06 0.03 -0.04 -0.04 7.03 6.92 2nzwA1 ASN 62 HD22 -0.06 0.01 -0.02 -0.04 7.74 7.63 2nzwA1 PRO 63 HA -0.05 0.15 0.41 -0.51 4.44 4.44 2nzwA1 PRO 63 HB2 -0.05 0.04 0.03 -0.04 2.28 2.26 2nzwA1 PRO 63 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 2nzwA1 PRO 63 HG2 -0.05 0.01 0.06 -0.04 2.03 2.01 2nzwA1 PRO 63 HG3 -0.03 0.01 0.07 -0.04 2.03 2.04 2nzwA1 PRO 63 HD2 -0.04 0.05 0.27 -0.04 3.68 3.92 2nzwA1 PRO 63 HD3 -0.03 0.23 0.23 -0.04 3.65 4.04 2nzwA1 ASN 64 H -0.09 0.03 -0.40 -0.55 8.53 7.52 2nzwA1 ASN 64 HA -0.16 0.24 0.69 -0.75 4.76 4.78 2nzwA1 ASN 64 HB2 -0.09 -0.05 0.06 -0.04 2.88 2.75 2nzwA1 ASN 64 HB3 -0.12 0.02 0.15 -0.04 2.79 2.80 2nzwA1 ASN 64 HD21 -0.06 -0.00 -0.05 -0.04 7.03 6.88 2nzwA1 ASN 64 HD22 -0.06 -0.02 -0.01 -0.04 7.74 7.60 2nzwA1 GLU 65 H -0.15 0.38 -0.56 -0.55 8.60 7.72 2nzwA1 GLU 65 HA -0.25 0.12 0.82 -0.75 4.29 4.23 2nzwA1 GLU 65 HB2 -0.26 0.07 -0.01 -0.04 2.09 1.84 2nzwA1 GLU 65 HB3 -0.40 0.11 0.01 -0.04 1.99 1.67 2nzwA1 GLU 65 HG2 -0.17 0.11 -0.01 -0.04 2.34 2.23 2nzwA1 GLU 65 HG3 -0.17 -0.16 -0.36 -0.04 2.34 1.61 2nzwA1 PHE 66 H 0.02 0.07 0.10 -0.55 8.34 7.98 2nzwA1 PHE 66 HA 0.05 0.16 0.53 -0.75 4.62 4.61 2nzwA1 PHE 66 HB2 0.05 -0.05 0.04 -0.04 3.15 3.15 2nzwA1 PHE 66 HB3 0.05 0.08 0.03 -0.04 3.06 3.18 2nzwA1 PHE 66 HD2 0.02 0.03 0.02 -0.04 7.28 7.31 2nzwA1 PHE 66 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2nzwA1 PHE 66 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 2nzwA1 SER 67 H 0.24 0.32 0.16 -0.55 8.46 8.63 2nzwA1 SER 67 HA 0.18 0.08 0.58 -0.75 4.49 4.58 2nzwA1 SER 67 HB2 0.14 -0.02 -0.16 -0.04 3.95 3.86 2nzwA1 SER 67 HB3 0.08 0.09 -0.00 -0.04 3.93 4.06 2nzwA1 ASP 68 H 0.02 0.42 0.33 -0.55 8.40 8.62 2nzwA1 ASP 68 HA 0.04 0.12 0.67 -0.75 4.63 4.71 2nzwA1 ASP 68 HB2 -0.02 0.00 0.22 -0.04 2.71 2.87 2nzwA1 ASP 68 HB3 -0.02 0.06 0.12 -0.04 2.70 2.82 2nzwA1 LEU 69 H 0.06 0.37 0.28 -0.55 8.37 8.53 2nzwA1 LEU 69 HA 0.10 0.41 0.93 -0.75 4.35 5.03 2nzwA1 LEU 69 HB2 0.22 -0.12 -0.02 -0.04 1.64 1.67 2nzwA1 LEU 69 HB3 0.19 0.02 -0.03 -0.04 1.64 1.78 2nzwA1 LEU 69 HG 0.05 -0.09 -0.35 -0.04 1.64 1.21 2nzwA1 LEU 69 HD13 0.29 -0.02 -0.13 -0.04 0.93 1.03 2nzwA1 LEU 69 HD23 0.03 0.06 -0.08 -0.04 0.89 0.87 2nzwA1 VAL 70 H 0.11 0.62 0.20 -0.55 8.24 8.62 2nzwA1 VAL 70 HA 0.10 0.10 0.83 -0.75 4.13 4.41 2nzwA1 VAL 70 HB 0.06 -0.04 -0.01 -0.04 2.12 2.09 2nzwA1 VAL 70 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.82 2nzwA1 VAL 70 HG23 0.06 0.00 -0.19 -0.04 0.95 0.78 2nzwA1 PHE 71 H 0.17 0.68 0.24 -0.55 8.34 8.88 2nzwA1 PHE 71 HA 0.15 0.29 1.09 -0.75 4.62 5.39 2nzwA1 PHE 71 HB2 0.02 0.05 -0.03 -0.04 3.15 3.15 2nzwA1 PHE 71 HB3 -0.09 -0.10 0.01 -0.04 3.06 2.84 2nzwA1 PHE 71 HD2 0.17 -0.02 -0.23 -0.04 7.28 7.15 2nzwA1 PHE 71 HE2 0.29 -0.02 -0.13 -0.04 7.38 7.49 2nzwA1 PHE 71 HZ 0.23 -0.01 -0.12 -0.04 7.32 7.37 2nzwA1 GLY 72 H 0.03 0.72 0.39 -0.55 8.43 9.02 2nzwA1 GLY 72 HA2 0.18 0.09 0.39 -0.51 4.01 4.16 2nzwA1 GLY 72 HA3 0.05 0.06 1.09 -0.51 4.01 4.70 2nzwA1 ASN 73 H 0.04 0.05 0.10 -0.55 8.53 8.17 2nzwA1 ASN 73 HA 0.12 0.16 0.31 -0.75 4.76 4.59 2nzwA1 ASN 73 HB2 -0.47 0.07 -0.15 -0.04 2.88 2.29 2nzwA1 ASN 73 HB3 -0.06 -0.10 0.11 -0.04 2.79 2.71 2nzwA1 ASN 73 HD21 0.21 0.01 -0.03 -0.04 7.03 7.17 2nzwA1 ASN 73 HD22 0.04 -0.10 0.00 -0.04 7.74 7.64 2nzwA1 PRO 74 HA 0.18 -0.06 0.34 -0.51 4.44 4.39 2nzwA1 PRO 74 HB2 0.11 -0.08 -0.47 -0.04 2.28 1.80 2nzwA1 PRO 74 HB3 0.10 -0.04 0.00 -0.04 2.02 2.04 2nzwA1 PRO 74 HG2 0.15 0.04 -0.14 -0.04 2.03 2.04 2nzwA1 PRO 74 HG3 0.08 0.13 -0.11 -0.04 2.03 2.09 2nzwA1 PRO 74 HD2 0.34 0.17 -0.14 -0.04 3.68 4.02 2nzwA1 PRO 74 HD3 0.11 0.10 -0.03 -0.04 3.65 3.80 2nzwA1 LEU 75 H 0.14 0.08 0.18 -0.55 8.37 8.22 2nzwA1 LEU 75 HA 0.09 0.25 0.85 -0.75 4.35 4.80 2nzwA1 LEU 75 HB2 0.04 -0.05 0.05 -0.04 1.64 1.64 2nzwA1 LEU 75 HB3 0.05 -0.01 0.13 -0.04 1.64 1.76 2nzwA1 LEU 75 HG 0.12 0.01 -0.16 -0.04 1.64 1.57 2nzwA1 LEU 75 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2nzwA1 LEU 75 HD23 0.10 0.06 -0.04 -0.04 0.89 0.97 2nzwA1 GLY 76 H 0.05 0.20 0.13 -0.55 8.43 8.26 2nzwA1 GLY 76 HA2 0.03 0.12 0.34 -0.51 4.01 3.99 2nzwA1 GLY 76 HA3 0.02 0.01 0.41 -0.51 4.01 3.93 2nzwA1 SER 77 H 0.02 0.16 0.22 -0.55 8.46 8.32 2nzwA1 SER 77 HA 0.03 0.10 0.44 -0.75 4.49 4.30 2nzwA1 SER 77 HB2 0.02 0.03 0.18 -0.04 3.95 4.13 2nzwA1 SER 77 HB3 0.03 -0.03 0.17 -0.04 3.93 4.06 2nzwA1 ALA 78 H 0.06 0.18 -0.03 -0.55 8.40 8.07 2nzwA1 ALA 78 HA 0.05 0.09 0.43 -0.75 4.34 4.16 2nzwA1 ALA 78 HB3 0.11 0.01 0.10 -0.04 1.41 1.60 2nzwA1 ARG 79 H 0.07 0.32 -0.79 -0.55 8.46 7.50 2nzwA1 ARG 79 HA 0.07 0.09 0.32 -0.75 4.34 4.06 2nzwA1 ARG 79 HB2 0.09 -0.15 -0.40 -0.04 1.90 1.40 2nzwA1 ARG 79 HB3 0.06 0.07 -0.14 -0.04 1.80 1.74 2nzwA1 ARG 79 HG2 0.05 -0.02 -0.08 -0.04 1.67 1.58 2nzwA1 ARG 79 HG3 0.14 0.10 -0.05 -0.04 1.67 1.82 2nzwA1 ARG 79 HD2 0.11 -0.04 0.06 -0.04 3.22 3.31 2nzwA1 ARG 79 HD3 0.07 -0.05 -0.04 -0.04 3.22 3.17 2nzwA1 LYS 80 H 0.05 0.32 -0.20 -0.55 8.42 8.04 2nzwA1 LYS 80 HA 0.06 0.07 0.41 -0.75 4.32 4.11 2nzwA1 LYS 80 HB2 0.08 0.04 0.08 -0.04 1.87 2.03 2nzwA1 LYS 80 HB3 0.11 -0.00 0.05 -0.04 1.79 1.91 2nzwA1 LYS 80 HG2 0.05 -0.04 0.00 -0.04 1.46 1.43 2nzwA1 LYS 80 HG3 0.05 0.12 0.25 -0.04 1.46 1.84 2nzwA1 LYS 80 HD2 0.03 -0.11 -0.08 -0.04 1.69 1.49 2nzwA1 LYS 80 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 2nzwA1 LYS 80 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 2nzwA1 LYS 80 HE3 0.06 0.04 -0.01 -0.04 2.99 3.04 2nzwA1 ILE 81 H 0.06 0.33 -0.09 -0.55 8.25 8.01 2nzwA1 ILE 81 HA 0.13 0.06 0.27 -0.75 4.18 3.89 2nzwA1 ILE 81 HB 0.01 0.05 -0.01 -0.04 1.89 1.89 2nzwA1 ILE 81 HG12 0.04 -0.05 0.14 -0.04 1.49 1.57 2nzwA1 ILE 81 HG13 0.03 0.15 0.01 -0.04 1.21 1.35 2nzwA1 ILE 81 HG23 -0.03 0.01 0.02 -0.04 0.93 0.89 2nzwA1 ILE 81 HD13 0.02 -0.04 0.02 -0.04 0.88 0.83 2nzwA1 LEU 82 H 0.04 0.24 -0.57 -0.55 8.37 7.53 2nzwA1 LEU 82 HA -0.02 -0.02 0.32 -0.75 4.35 3.87 2nzwA1 LEU 82 HB2 -0.01 -0.03 0.07 -0.04 1.64 1.63 2nzwA1 LEU 82 HB3 -0.05 0.32 0.11 -0.04 1.64 1.98 2nzwA1 LEU 82 HG -0.30 0.09 -0.28 -0.04 1.64 1.11 2nzwA1 LEU 82 HD13 -0.12 -0.03 -0.05 -0.04 0.93 0.68 2nzwA1 LEU 82 HD23 -0.43 -0.02 -0.10 -0.04 0.89 0.30 2nzwA1 SER 83 H -0.04 0.37 -0.24 -0.55 8.46 8.00 2nzwA1 SER 83 HA -0.24 0.02 0.35 -0.75 4.49 3.86 2nzwA1 SER 83 HB2 -0.15 0.34 0.15 -0.04 3.95 4.25 2nzwA1 SER 83 HB3 -0.39 -0.06 0.02 -0.04 3.93 3.47 2nzwA1 TYR 84 H 0.17 0.41 -0.60 -0.55 8.29 7.72 2nzwA1 TYR 84 HA -0.03 0.17 0.86 -0.75 4.56 4.80 2nzwA1 TYR 84 HB2 -0.03 0.09 0.04 -0.04 3.06 3.12 2nzwA1 TYR 84 HB3 -0.02 -0.03 0.05 -0.04 2.98 2.94 2nzwA1 TYR 84 HD2 -0.02 0.09 -0.04 -0.04 7.15 7.14 2nzwA1 TYR 84 HE2 -0.01 -0.05 -0.09 -0.04 6.85 6.65 2nzwA1 GLN 85 H 0.03 0.39 0.10 -0.55 8.47 8.44 2nzwA1 GLN 85 HA 0.06 0.07 0.45 -0.75 4.36 4.18 2nzwA1 GLN 85 HB2 0.00 -0.08 0.09 -0.04 2.15 2.12 2nzwA1 GLN 85 HB3 0.04 0.00 0.05 -0.04 2.02 2.07 2nzwA1 GLN 85 HG2 0.03 0.03 -0.03 -0.04 2.40 2.39 2nzwA1 GLN 85 HG3 0.02 0.13 0.10 -0.04 2.39 2.59 2nzwA1 GLN 85 HE21 0.01 -0.07 -0.09 -0.04 6.97 6.78 2nzwA1 GLN 85 HE22 0.02 0.12 -0.02 -0.04 7.69 7.77 2nzwA1 ASN 86 H -0.08 0.26 -0.07 -0.55 8.53 8.10 2nzwA1 ASN 86 HA -0.14 0.04 0.29 -0.75 4.76 4.19 2nzwA1 ASN 86 HB2 0.03 0.04 -0.17 -0.04 2.88 2.74 2nzwA1 ASN 86 HB3 0.09 0.12 -0.36 -0.04 2.79 2.59 2nzwA1 ASN 86 HD21 0.07 -0.05 0.04 -0.04 7.03 7.05 2nzwA1 ASN 86 HD22 0.11 0.03 0.13 -0.04 7.74 7.97 2nzwA1 ALA 87 H 0.02 -0.13 -0.49 -0.55 8.40 7.25 2nzwA1 ALA 87 HA 0.11 0.25 0.68 -0.75 4.34 4.62 2nzwA1 ALA 87 HB3 0.09 0.00 -0.16 -0.04 1.41 1.30 2nzwA1 LYS 88 H 0.10 0.31 0.07 -0.55 8.42 8.35 2nzwA1 LYS 88 HA 0.18 0.05 0.61 -0.75 4.32 4.40 2nzwA1 LYS 88 HB2 0.08 0.08 0.26 -0.04 1.87 2.25 2nzwA1 LYS 88 HB3 0.09 0.00 0.38 -0.04 1.79 2.22 2nzwA1 LYS 88 HG2 0.15 -0.11 -0.04 -0.04 1.46 1.42 2nzwA1 LYS 88 HG3 0.19 0.01 0.08 -0.04 1.46 1.70 2nzwA1 LYS 88 HD2 0.01 0.01 0.06 -0.04 1.69 1.72 2nzwA1 LYS 88 HD3 -0.05 0.06 -0.10 -0.04 1.68 1.55 2nzwA1 LYS 88 HE2 0.06 0.07 0.09 -0.04 2.99 3.16 2nzwA1 LYS 88 HE3 0.03 -0.12 0.07 -0.04 2.99 2.92 2nzwA1 ARG 89 H 0.20 0.17 0.26 -0.55 8.46 8.54 2nzwA1 ARG 89 HA 0.12 0.16 0.75 -0.75 4.34 4.62 2nzwA1 ARG 89 HB2 0.02 -0.20 0.27 -0.04 1.90 1.94 2nzwA1 ARG 89 HB3 -0.03 -0.00 -0.02 -0.04 1.80 1.71 2nzwA1 ARG 89 HG2 -0.08 -0.09 -0.10 -0.04 1.67 1.36 2nzwA1 ARG 89 HG3 -0.04 0.32 0.00 -0.04 1.67 1.91 2nzwA1 ARG 89 HD2 -0.42 0.31 0.18 -0.04 3.22 3.24 2nzwA1 ARG 89 HD3 -0.44 -0.12 -0.06 -0.04 3.22 2.57 2nzwA1 VAL 90 H 0.12 0.84 0.40 -0.55 8.24 9.05 2nzwA1 VAL 90 HA 0.18 0.24 0.91 -0.75 4.13 4.71 2nzwA1 VAL 90 HB -0.76 -0.08 0.12 -0.04 2.12 1.36 2nzwA1 VAL 90 HG13 -0.16 0.00 -0.24 -0.04 0.97 0.53 2nzwA1 VAL 90 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.72 2nzwA1 PHE 91 H 0.15 0.67 0.37 -0.55 8.34 8.97 2nzwA1 PHE 91 HA -0.72 0.29 0.74 -0.75 4.62 4.17 2nzwA1 PHE 91 HB2 -1.27 0.00 0.14 -0.04 3.15 1.99 2nzwA1 PHE 91 HB3 -0.32 -0.04 0.28 -0.04 3.06 2.95 2nzwA1 PHE 91 HD2 -0.60 0.01 -0.05 -0.04 7.28 6.59 2nzwA1 PHE 91 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.21 2nzwA1 PHE 91 HZ -0.01 0.07 -0.34 -0.04 7.32 7.00 2nzwA1 TYR 92 H -0.53 0.65 0.20 -0.55 8.29 8.06 2nzwA1 TYR 92 HA -0.20 0.24 0.74 -0.75 4.56 4.58 2nzwA1 TYR 92 HB2 0.08 0.12 -0.24 -0.04 3.06 2.98 2nzwA1 TYR 92 HB3 0.18 -0.09 0.04 -0.04 2.98 3.06 2nzwA1 TYR 92 HD2 0.34 0.06 0.02 -0.04 7.15 7.53 2nzwA1 TYR 92 HE2 0.23 0.00 -0.07 -0.04 6.85 6.97 2nzwA1 THR 93 H -0.07 0.36 0.20 -0.55 8.28 8.22 2nzwA1 THR 93 HA -0.20 0.13 0.62 -0.75 4.39 4.19 2nzwA1 THR 93 HB -0.33 0.12 -0.10 -0.04 4.32 3.97 2nzwA1 THR 93 HG23 -0.10 0.05 -0.09 -0.04 1.22 1.04 2nzwA1 GLY 94 H -0.02 0.14 0.14 -0.55 8.43 8.15 2nzwA1 GLY 94 HA2 0.09 0.16 0.69 -0.51 4.01 4.43 2nzwA1 GLY 94 HA3 0.05 -0.01 0.35 -0.51 4.01 3.89 2nzwA1 GLU 95 H 0.07 -0.02 -0.20 -0.55 8.60 7.91 2nzwA1 GLU 95 HA 0.10 0.11 0.39 -0.75 4.29 4.14 2nzwA1 GLU 95 HB2 0.08 0.04 -0.05 -0.04 2.09 2.12 2nzwA1 GLU 95 HB3 0.04 0.02 -0.03 -0.04 1.99 1.97 2nzwA1 GLU 95 HG2 0.07 -0.10 0.01 -0.04 2.34 2.27 2nzwA1 GLU 95 HG3 0.06 0.07 -0.02 -0.04 2.34 2.41 2nzwA1 ASN 96 H -0.18 0.13 0.02 -0.55 8.53 7.96 2nzwA1 ASN 96 HA -0.98 0.10 0.54 -0.75 4.76 3.67 2nzwA1 ASN 96 HB2 -1.48 -0.02 -0.01 -0.04 2.88 1.33 2nzwA1 ASN 96 HB3 -0.37 -0.01 0.13 -0.04 2.79 2.51 2nzwA1 ASN 96 HD21 -0.13 0.38 -0.19 -0.04 7.03 7.04 2nzwA1 ASN 96 HD22 -0.19 -0.11 -0.17 -0.04 7.74 7.24 2nzwA1 GLU 97 H 0.34 0.55 -0.15 -0.55 8.60 8.78 2nzwA1 GLU 97 HA 0.15 0.12 0.80 -0.75 4.29 4.61 2nzwA1 GLU 97 HB2 0.13 -0.05 -0.33 -0.04 2.09 1.79 2nzwA1 GLU 97 HB3 0.26 -0.03 -0.14 -0.04 1.99 2.04 2nzwA1 GLU 97 HG2 0.24 0.23 -0.36 -0.04 2.34 2.41 2nzwA1 GLU 97 HG3 0.12 -0.01 -0.03 -0.04 2.34 2.38 2nzwA1 SER 98 H 0.10 0.12 0.08 -0.55 8.46 8.20 2nzwA1 SER 98 HA -0.10 0.05 0.48 -0.75 4.49 4.17 2nzwA1 SER 98 HB2 -0.04 0.00 0.05 -0.04 3.95 3.92 2nzwA1 SER 98 HB3 -0.13 0.10 0.04 -0.04 3.93 3.89 2nzwA1 PRO 99 HA -1.92 0.08 0.41 -0.51 4.44 2.51 2nzwA1 PRO 99 HB2 -1.53 0.07 -0.23 -0.04 2.28 0.55 2nzwA1 PRO 99 HB3 -1.53 0.05 -0.01 -0.04 2.02 0.50 2nzwA1 PRO 99 HG2 -0.40 0.07 -0.08 -0.04 2.03 1.57 2nzwA1 PRO 99 HG3 -0.16 0.05 -0.06 -0.04 2.03 1.81 2nzwA1 PRO 99 HD2 -0.29 0.10 0.08 -0.04 3.68 3.53 2nzwA1 PRO 99 HD3 -0.22 0.02 0.17 -0.04 3.65 3.58 2nzwA1 ASN 100 H -0.61 0.18 0.09 -0.55 8.53 7.65 2nzwA1 ASN 100 HA -0.12 0.14 0.76 -0.75 4.76 4.79 2nzwA1 ASN 100 HB2 0.00 0.08 0.09 -0.04 2.88 3.01 2nzwA1 ASN 100 HB3 0.18 0.01 0.21 -0.04 2.79 3.15 2nzwA1 ASN 100 HD21 0.04 0.04 0.00 -0.04 7.03 7.07 2nzwA1 ASN 100 HD22 0.06 0.04 0.02 -0.04 7.74 7.82 2nzwA1 PHE 101 H 0.11 0.22 0.02 -0.55 8.34 8.13 2nzwA1 PHE 101 HA 0.09 0.31 0.50 -0.75 4.62 4.77 2nzwA1 PHE 101 HB2 0.14 -0.06 0.02 -0.04 3.15 3.21 2nzwA1 PHE 101 HB3 0.16 0.12 0.05 -0.04 3.06 3.36 2nzwA1 PHE 101 HD2 -0.00 0.12 -0.11 -0.04 7.28 7.25 2nzwA1 PHE 101 HE2 0.00 0.06 -0.17 -0.04 7.38 7.23 2nzwA1 PHE 101 HZ 0.06 -0.06 -0.19 -0.04 7.32 7.10 2nzwA1 ASN 102 H 0.11 -0.05 -0.26 -0.55 8.53 7.78 2nzwA1 ASN 102 HA 0.10 0.22 0.63 -0.75 4.76 4.96 2nzwA1 ASN 102 HB2 0.05 -0.06 0.03 -0.04 2.88 2.85 2nzwA1 ASN 102 HB3 0.04 0.04 0.04 -0.04 2.79 2.87 2nzwA1 ASN 102 HD21 0.05 0.02 0.00 -0.04 7.03 7.07 2nzwA1 ASN 102 HD22 0.05 -0.03 0.02 -0.04 7.74 7.74 2nzwA1 LEU 103 H 0.07 0.01 -0.23 -0.55 8.37 7.68 2nzwA1 LEU 103 HA -0.12 0.18 0.69 -0.75 4.35 4.35 2nzwA1 LEU 103 HB2 -0.03 0.02 0.05 -0.04 1.64 1.64 2nzwA1 LEU 103 HB3 -0.30 0.03 0.04 -0.04 1.64 1.37 2nzwA1 LEU 103 HG 0.03 -0.13 -0.01 -0.04 1.64 1.49 2nzwA1 LEU 103 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 2nzwA1 LEU 103 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.65 2nzwA1 PHE 104 H 0.19 0.34 -0.00 -0.55 8.34 8.32 2nzwA1 PHE 104 HA 0.06 0.17 1.00 -0.75 4.62 5.09 2nzwA1 PHE 104 HB2 -0.09 -0.01 0.02 -0.04 3.15 3.03 2nzwA1 PHE 104 HB3 0.07 0.19 -0.05 -0.04 3.06 3.23 2nzwA1 PHE 104 HD2 0.02 0.04 -0.23 -0.04 7.28 7.07 2nzwA1 PHE 104 HE2 0.10 -0.02 -0.17 -0.04 7.38 7.25 2nzwA1 PHE 104 HZ 0.13 -0.05 -0.15 -0.04 7.32 7.21 2nzwA1 ASP 105 H 0.19 0.16 0.28 -0.55 8.40 8.47 2nzwA1 ASP 105 HA 0.03 0.06 0.44 -0.75 4.63 4.40 2nzwA1 ASP 105 HB2 0.17 0.11 0.21 -0.04 2.71 3.16 2nzwA1 ASP 105 HB3 -0.18 0.04 0.11 -0.04 2.70 2.62 2nzwA1 TYR 106 H 0.26 0.50 0.25 -0.55 8.29 8.75 2nzwA1 TYR 106 HA 0.16 0.36 0.99 -0.75 4.56 5.31 2nzwA1 TYR 106 HB2 -0.02 -0.07 0.00 -0.04 3.06 2.93 2nzwA1 TYR 106 HB3 0.01 -0.00 0.05 -0.04 2.98 3.00 2nzwA1 TYR 106 HD2 -0.09 0.04 -0.02 -0.04 7.15 7.04 2nzwA1 TYR 106 HE2 -0.06 0.03 -0.08 -0.04 6.85 6.70 2nzwA1 ALA 107 H 0.48 0.61 0.38 -0.55 8.40 9.31 2nzwA1 ALA 107 HA 0.21 0.11 0.90 -0.75 4.34 4.81 2nzwA1 ALA 107 HB3 0.17 -0.01 -0.10 -0.04 1.41 1.43 2nzwA1 ILE 108 H 0.17 0.71 0.34 -0.55 8.25 8.91 2nzwA1 ILE 108 HA -0.34 0.26 1.03 -0.75 4.18 4.38 2nzwA1 ILE 108 HB -0.20 0.00 0.19 -0.04 1.89 1.84 2nzwA1 ILE 108 HG12 -0.32 0.02 -0.02 -0.04 1.49 1.13 2nzwA1 ILE 108 HG13 -0.00 -0.00 -0.38 -0.04 1.21 0.78 2nzwA1 ILE 108 HG23 -0.19 -0.01 -0.07 -0.04 0.93 0.62 2nzwA1 ILE 108 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.90 2nzwA1 GLY 109 H -0.25 0.58 0.32 -0.55 8.43 8.53 2nzwA1 GLY 109 HA2 0.32 0.18 0.70 -0.51 4.01 4.69 2nzwA1 GLY 109 HA3 0.29 -0.06 0.36 -0.51 4.01 4.08 2nzwA1 PHE 110 H -0.22 0.07 0.13 -0.55 8.34 7.77 2nzwA1 PHE 110 HA 0.19 0.19 0.82 -0.75 4.62 5.07 2nzwA1 PHE 110 HB2 0.27 0.19 -0.20 -0.04 3.15 3.36 2nzwA1 PHE 110 HB3 0.30 -0.03 -0.08 -0.04 3.06 3.21 2nzwA1 PHE 110 HD2 0.29 0.04 -0.42 -0.04 7.28 7.15 2nzwA1 PHE 110 HE2 0.11 0.01 -0.17 -0.04 7.38 7.29 2nzwA1 PHE 110 HZ 0.01 0.00 -0.29 -0.04 7.32 7.01 2nzwA1 ASP 111 H -0.60 -0.07 0.03 -0.55 8.40 7.20 2nzwA1 ASP 111 HA -0.08 0.18 0.38 -0.75 4.63 4.35 2nzwA1 ASP 111 HB2 -0.35 -0.01 -0.03 -0.04 2.71 2.28 2nzwA1 ASP 111 HB3 -0.21 0.05 -0.19 -0.04 2.70 2.31 2nzwA1 GLU 112 H 0.08 0.14 0.06 -0.55 8.60 8.33 2nzwA1 GLU 112 HA 0.16 0.15 0.50 -0.75 4.29 4.34 2nzwA1 GLU 112 HB2 0.10 -0.04 0.19 -0.04 2.09 2.30 2nzwA1 GLU 112 HB3 0.14 0.03 0.07 -0.04 1.99 2.19 2nzwA1 GLU 112 HG2 0.25 0.09 -0.08 -0.04 2.34 2.57 2nzwA1 GLU 112 HG3 0.24 0.04 -0.14 -0.04 2.34 2.43 2nzwA1 LEU 113 H 0.06 0.47 0.04 -0.55 8.37 8.39 2nzwA1 LEU 113 HA -0.09 0.11 0.71 -0.75 4.35 4.32 2nzwA1 LEU 113 HB2 -0.21 0.02 -0.33 -0.04 1.64 1.07 2nzwA1 LEU 113 HB3 -0.46 -0.01 -0.32 -0.04 1.64 0.80 2nzwA1 LEU 113 HG -0.30 0.04 -0.17 -0.04 1.64 1.16 2nzwA1 LEU 113 HD13 -0.31 -0.01 -0.17 -0.04 0.93 0.40 2nzwA1 LEU 113 HD23 -0.58 -0.00 -0.49 -0.04 0.89 -0.22 2nzwA1 ASP 114 H -0.09 0.25 0.08 -0.55 8.40 8.09 2nzwA1 ASP 114 HA 0.10 0.22 0.83 -0.75 4.63 5.02 2nzwA1 ASP 114 HB2 0.02 0.05 -0.04 -0.04 2.71 2.70 2nzwA1 ASP 114 HB3 -0.02 0.00 0.15 -0.04 2.70 2.79 2nzwA1 PHE 115 H 0.20 0.31 -0.05 -0.55 8.34 8.24 2nzwA1 PHE 115 HA -0.18 0.19 0.70 -0.75 4.62 4.58 2nzwA1 PHE 115 HB2 -0.36 -0.04 -0.23 -0.04 3.15 2.48 2nzwA1 PHE 115 HB3 -0.21 -0.01 -0.03 -0.04 3.06 2.78 2nzwA1 PHE 115 HD2 -1.25 -0.01 -0.04 -0.04 7.28 5.93 2nzwA1 PHE 115 HE2 -0.60 -0.01 -0.03 -0.04 7.38 6.70 2nzwA1 PHE 115 HZ -0.27 0.02 -0.02 -0.04 7.32 7.01 2nzwA1 ASN 116 H 0.10 0.07 -0.13 -0.55 8.53 8.03 2nzwA1 ASN 116 HA 0.05 0.06 0.34 -0.75 4.76 4.47 2nzwA1 ASN 116 HB2 -0.02 0.14 -0.26 -0.04 2.88 2.69 2nzwA1 ASN 116 HB3 0.01 -0.00 0.18 -0.04 2.79 2.93 2nzwA1 ASN 116 HD21 0.04 0.03 -0.06 -0.04 7.03 7.00 2nzwA1 ASN 116 HD22 0.10 0.03 -0.18 -0.04 7.74 7.64 2nzwA1 ASP 117 H -0.03 0.13 0.22 -0.55 8.40 8.17 2nzwA1 ASP 117 HA 0.12 0.12 0.48 -0.75 4.63 4.60 2nzwA1 ASP 117 HB2 0.06 0.07 0.11 -0.04 2.71 2.90 2nzwA1 ASP 117 HB3 0.04 -0.04 0.11 -0.04 2.70 2.77 2nzwA1 ARG 118 H -0.14 0.51 -0.24 -0.55 8.46 8.04 2nzwA1 ARG 118 HA 0.09 0.20 0.56 -0.75 4.34 4.43 2nzwA1 ARG 118 HB2 -0.92 -0.01 0.11 -0.04 1.90 1.04 2nzwA1 ARG 118 HB3 -0.47 0.05 0.17 -0.04 1.80 1.51 2nzwA1 ARG 118 HG2 -1.12 0.10 0.03 -0.04 1.67 0.63 2nzwA1 ARG 118 HG3 -0.91 -0.14 0.03 -0.04 1.67 0.62 2nzwA1 ARG 118 HD2 -1.78 -0.06 0.02 -0.04 3.22 1.37 2nzwA1 ARG 118 HD3 -1.90 -0.10 0.03 -0.04 3.22 1.21 2nzwA1 TYR 119 H 0.31 0.28 -0.30 -0.55 8.29 8.03 2nzwA1 TYR 119 HA 0.29 0.34 1.07 -0.75 4.56 5.51 2nzwA1 TYR 119 HB2 0.34 0.02 -0.29 -0.04 3.06 3.09 2nzwA1 TYR 119 HB3 0.15 -0.19 -0.13 -0.04 2.98 2.77 2nzwA1 TYR 119 HD2 0.16 0.03 -0.24 -0.04 7.15 7.06 2nzwA1 TYR 119 HE2 0.01 -0.02 -0.18 -0.04 6.85 6.62 2nzwA1 LEU 120 H -0.93 0.51 0.32 -0.55 8.37 7.72 2nzwA1 LEU 120 HA -0.58 0.16 0.82 -0.75 4.35 4.00 2nzwA1 LEU 120 HB2 -1.91 0.09 -0.06 -0.04 1.64 -0.28 2nzwA1 LEU 120 HB3 -1.39 -0.02 0.08 -0.04 1.64 0.27 2nzwA1 LEU 120 HG -0.47 -0.05 -0.55 -0.04 1.64 0.53 2nzwA1 LEU 120 HD13 -0.33 -0.03 0.03 -0.04 0.93 0.57 2nzwA1 LEU 120 HD23 -0.36 -0.01 -0.08 -0.04 0.89 0.39 2nzwA1 ARG 121 H -0.30 0.20 0.12 -0.55 8.46 7.92 2nzwA1 ARG 121 HA -0.22 0.10 0.81 -0.75 4.34 4.28 2nzwA1 ARG 121 HB2 0.14 0.07 0.03 -0.04 1.90 2.10 2nzwA1 ARG 121 HB3 -0.03 -0.02 0.16 -0.04 1.80 1.87 2nzwA1 ARG 121 HG2 0.06 -0.06 -0.17 -0.04 1.67 1.46 2nzwA1 ARG 121 HG3 0.16 -0.01 -0.03 -0.04 1.67 1.74 2nzwA1 ARG 121 HD2 0.22 0.09 -0.21 -0.04 3.22 3.29 2nzwA1 ARG 121 HD3 0.20 -0.06 -0.06 -0.04 3.22 3.27 2nzwA1 MET 122 H -0.06 0.53 0.14 -0.55 8.47 8.54 2nzwA1 MET 122 HA -0.16 0.13 0.68 -0.75 4.52 4.41 2nzwA1 MET 122 HB2 -0.15 0.04 -0.13 -0.04 2.15 1.86 2nzwA1 MET 122 HB3 -0.01 -0.05 0.12 -0.04 2.03 2.05 2nzwA1 MET 122 HG2 0.04 0.00 -0.11 -0.04 2.63 2.52 2nzwA1 MET 122 HG3 -0.16 0.04 -0.00 -0.04 2.56 2.40 2nzwA1 MET 122 HE3 -0.02 0.02 -0.07 -0.04 2.10 1.99 2nzwA1 PRO 123 HA 0.10 0.08 0.49 -0.51 4.44 4.60 2nzwA1 PRO 123 HB2 -0.94 -0.12 0.10 -0.04 2.28 1.28 2nzwA1 PRO 123 HB3 0.03 0.06 0.26 -0.04 2.02 2.34 2nzwA1 PRO 123 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 2nzwA1 PRO 123 HG3 0.10 0.13 0.12 -0.04 2.03 2.34 2nzwA1 PRO 123 HD2 -0.35 0.06 0.13 -0.04 3.68 3.47 2nzwA1 PRO 123 HD3 -0.09 0.27 -0.15 -0.04 3.65 3.63 2nzwA1 LEU 124 H 0.06 0.21 0.20 -0.55 8.37 8.28 2nzwA1 LEU 124 HA 0.11 0.11 0.40 -0.75 4.35 4.23 2nzwA1 LEU 124 HB2 -0.01 0.05 0.15 -0.04 1.64 1.79 2nzwA1 LEU 124 HB3 0.05 -0.12 0.05 -0.04 1.64 1.58 2nzwA1 LEU 124 HG 0.13 0.10 0.08 -0.04 1.64 1.90 2nzwA1 LEU 124 HD13 -0.02 0.03 0.06 -0.04 0.93 0.96 2nzwA1 LEU 124 HD23 0.09 0.00 0.05 -0.04 0.89 0.98 2nzwA1 TYR 125 H 0.07 0.26 -0.31 -0.55 8.29 7.76 2nzwA1 TYR 125 HA 0.11 -0.03 0.30 -0.75 4.56 4.19 2nzwA1 TYR 125 HB2 0.29 0.01 0.01 -0.04 3.06 3.32 2nzwA1 TYR 125 HB3 0.20 0.14 -0.08 -0.04 2.98 3.20 2nzwA1 TYR 125 HD2 0.30 0.00 -0.26 -0.04 7.15 7.16 2nzwA1 TYR 125 HE2 0.19 0.01 -0.00 -0.04 6.85 7.01 2nzwA1 TYR 126 H -0.10 0.45 -0.39 -0.55 8.29 7.70 2nzwA1 TYR 126 HA 0.12 0.10 0.27 -0.75 4.56 4.31 2nzwA1 TYR 126 HB2 -0.24 0.01 0.03 -0.04 3.06 2.82 2nzwA1 TYR 126 HB3 -0.03 0.04 -0.02 -0.04 2.98 2.93 2nzwA1 TYR 126 HD2 -0.06 -0.03 -0.12 -0.04 7.15 6.90 2nzwA1 TYR 126 HE2 -0.15 0.05 -0.14 -0.04 6.85 6.57 2nzwA1 ASP 127 H 0.15 0.23 -0.17 -0.55 8.40 8.06 2nzwA1 ASP 127 HA 0.04 0.02 0.45 -0.75 4.63 4.39 2nzwA1 ASP 127 HB2 0.17 0.01 0.11 -0.04 2.71 2.96 2nzwA1 ASP 127 HB3 0.15 0.16 0.14 -0.04 2.70 3.11 2nzwA1 ARG 128 H 0.11 0.38 -0.21 -0.55 8.46 8.19 2nzwA1 ARG 128 HA 0.15 0.03 0.41 -0.75 4.34 4.18 2nzwA1 ARG 128 HB2 0.08 -0.08 0.13 -0.04 1.90 1.99 2nzwA1 ARG 128 HB3 0.09 0.12 0.11 -0.04 1.80 2.08 2nzwA1 ARG 128 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 2nzwA1 ARG 128 HG3 -0.06 0.05 -0.10 -0.04 1.67 1.52 2nzwA1 ARG 128 HD2 -0.04 0.02 0.03 -0.04 3.22 3.19 2nzwA1 ARG 128 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 2nzwA1 LEU 129 H -0.05 0.49 -0.21 -0.55 8.37 8.06 2nzwA1 LEU 129 HA -0.16 0.01 0.36 -0.75 4.35 3.80 2nzwA1 LEU 129 HB2 -0.65 0.18 0.15 -0.04 1.64 1.28 2nzwA1 LEU 129 HB3 -1.12 -0.01 -0.04 -0.04 1.64 0.42 2nzwA1 LEU 129 HG 0.13 0.04 0.04 -0.04 1.64 1.80 2nzwA1 LEU 129 HD13 0.38 -0.02 -0.08 -0.04 0.93 1.18 2nzwA1 LEU 129 HD23 0.12 -0.00 -0.07 -0.04 0.89 0.90 2nzwA1 HIS 130 H -0.32 0.37 -0.20 -0.55 8.41 7.72 2nzwA1 HIS 130 HA -0.30 0.04 0.40 -0.75 4.63 4.01 2nzwA1 HIS 130 HB2 0.05 -0.02 0.09 -0.04 3.26 3.34 2nzwA1 HIS 130 HB3 -0.25 0.11 0.22 -0.04 3.20 3.23 2nzwA1 HIS 130 HD2 -1.00 -0.05 -0.04 -0.04 6.97 5.84 2nzwA1 HIS 130 HE1 -1.25 0.04 -0.10 -0.04 7.75 6.39 2nzwA1 HIS 131 H -0.17 0.37 -0.19 -0.55 8.41 7.88 2nzwA1 HIS 131 HA -0.31 0.09 0.46 -0.75 4.63 4.11 2nzwA1 HIS 131 HB2 -0.12 0.04 0.15 -0.04 3.26 3.30 2nzwA1 HIS 131 HB3 -0.12 -0.05 0.03 -0.04 3.20 3.01 2nzwA1 HIS 131 HD2 0.02 -0.05 -0.15 -0.04 6.97 6.75 2nzwA1 HIS 131 HE1 0.05 0.13 -0.16 -0.04 7.75 7.72 2nzwA1 LYS 132 H -0.19 0.60 -0.06 -0.55 8.42 8.22 2nzwA1 LYS 132 HA -0.38 -0.02 0.36 -0.75 4.32 3.52 2nzwA1 LYS 132 HB2 -0.09 0.08 0.09 -0.04 1.87 1.91 2nzwA1 LYS 132 HB3 -0.47 -0.00 -0.03 -0.04 1.79 1.24 2nzwA1 LYS 132 HG2 -0.28 0.19 -0.06 -0.04 1.46 1.27 2nzwA1 LYS 132 HG3 -0.49 -0.00 -0.10 -0.04 1.46 0.82 2nzwA1 LYS 132 HD2 -2.27 0.04 -0.05 -0.04 1.69 -0.64 2nzwA1 LYS 132 HD3 -0.61 -0.05 -0.09 -0.04 1.68 0.89 2nzwA1 LYS 132 HE2 -0.28 -0.05 -0.13 -0.04 2.99 2.50 2nzwA1 LYS 132 HE3 -0.50 0.07 -0.16 -0.04 2.99 2.36 2nzwA1 ALA 133 H -0.28 0.75 -0.16 -0.55 8.40 8.15 2nzwA1 ALA 133 HA -0.09 0.00 0.29 -0.75 4.34 3.79 2nzwA1 ALA 133 HB3 -0.65 0.01 0.03 -0.04 1.41 0.75 2nzwA1 GLU 134 H -0.22 0.45 -0.20 -0.55 8.60 8.07 2nzwA1 GLU 134 HA 0.06 0.12 0.53 -0.75 4.29 4.24 2nzwA1 GLU 134 HB2 -0.13 0.03 0.13 -0.04 2.09 2.08 2nzwA1 GLU 134 HB3 -0.06 -0.04 0.04 -0.04 1.99 1.89 2nzwA1 GLU 134 HG2 -0.06 -0.03 0.03 -0.04 2.34 2.24 2nzwA1 GLU 134 HG3 -0.49 0.26 0.10 -0.04 2.34 2.16 2nzwA1 SER 135 H -0.05 0.57 -0.12 -0.55 8.46 8.31 2nzwA1 SER 135 HA 0.07 -0.00 0.27 -0.75 4.49 4.07 2nzwA1 SER 135 HB2 0.18 -0.13 0.08 -0.04 3.95 4.04 2nzwA1 SER 135 HB3 0.02 0.05 0.09 -0.04 3.93 4.05 2nzwA1 VAL 136 H 0.01 0.38 -0.70 -0.55 8.24 7.38 2nzwA1 VAL 136 HA -0.13 0.10 1.07 -0.75 4.13 4.43 2nzwA1 VAL 136 HB -0.04 0.03 0.17 -0.04 2.12 2.25 2nzwA1 VAL 136 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 2nzwA1 VAL 136 HG23 0.08 0.04 -0.13 -0.04 0.95 0.90 2nzwA1 ASN 137 H 0.02 0.52 -0.31 -0.55 8.53 8.21 2nzwA1 ASN 137 HA 0.03 0.08 0.68 -0.75 4.76 4.80 2nzwA1 ASN 137 HB2 0.08 0.06 0.14 -0.04 2.88 3.12 2nzwA1 ASN 137 HB3 0.03 0.06 0.28 -0.04 2.79 3.13 2nzwA1 ASN 137 HD21 0.03 0.40 -0.28 -0.04 7.03 7.14 2nzwA1 ASN 137 HD22 0.02 -0.10 -0.02 -0.04 7.74 7.61 2nzwA1 ASP 138 H -0.00 0.63 -0.39 -0.55 8.40 8.09 2nzwA1 ASP 138 HA -0.04 0.19 0.75 -0.75 4.63 4.77 2nzwA1 ASP 138 HB2 0.06 0.16 -0.26 -0.04 2.71 2.63 2nzwA1 ASP 138 HB3 0.01 0.04 -0.01 -0.04 2.70 2.70 2nzwA1 THR 139 H 0.06 0.60 0.29 -0.55 8.28 8.68 2nzwA1 THR 139 HA 0.06 0.20 0.54 -0.75 4.39 4.44 2nzwA1 THR 139 HB 0.12 0.01 0.14 -0.04 4.32 4.55 2nzwA1 THR 139 HG23 0.15 0.02 0.01 -0.04 1.22 1.36 2nzwA1 THR 140 H 0.11 -0.09 -0.27 -0.55 8.28 7.48 2nzwA1 THR 140 HA 0.06 0.34 0.90 -0.75 4.39 4.94 2nzwA1 THR 140 HB 0.11 0.05 0.10 -0.04 4.32 4.53 2nzwA1 THR 140 HG23 0.12 0.03 -0.06 -0.04 1.22 1.26 2nzwA1 ALA 141 H -0.01 0.23 -0.29 -0.55 8.40 7.78 2nzwA1 ALA 141 HA -0.28 0.01 0.38 -0.75 4.34 3.70 2nzwA1 ALA 141 HB3 -0.33 0.04 0.15 -0.04 1.41 1.22 2nzwA1 PRO 142 HA -0.15 0.15 0.53 -0.51 4.44 4.46 2nzwA1 PRO 142 HB2 -0.42 0.04 0.05 -0.04 2.28 1.91 2nzwA1 PRO 142 HB3 -0.19 0.03 0.10 -0.04 2.02 1.92 2nzwA1 PRO 142 HG2 -1.01 0.04 -0.08 -0.04 2.03 0.94 2nzwA1 PRO 142 HG3 -0.30 0.02 -0.03 -0.04 2.03 1.68 2nzwA1 PRO 142 HD2 -0.79 0.03 0.18 -0.04 3.68 3.06 2nzwA1 PRO 142 HD3 -0.06 0.13 0.15 -0.04 3.65 3.83 2nzwA1 TYR 143 H -0.19 0.08 -0.22 -0.55 8.29 7.41 2nzwA1 TYR 143 HA -0.01 0.14 0.83 -0.75 4.56 4.76 2nzwA1 TYR 143 HB2 -0.03 -0.01 0.03 -0.04 3.06 3.00 2nzwA1 TYR 143 HB3 0.13 -0.00 -0.05 -0.04 2.98 3.01 2nzwA1 TYR 143 HD2 -0.14 -0.01 0.00 -0.04 7.15 6.96 2nzwA1 TYR 143 HE2 -0.67 0.02 0.06 -0.04 6.85 6.22 2nzwA1 LYS 144 H 0.11 0.12 0.08 -0.55 8.42 8.17 2nzwA1 LYS 144 HA 0.04 0.30 1.02 -0.75 4.32 4.92 2nzwA1 LYS 144 HB2 0.03 -0.05 0.01 -0.04 1.87 1.82 2nzwA1 LYS 144 HB3 0.03 0.02 -0.09 -0.04 1.79 1.70 2nzwA1 LYS 144 HG2 0.02 0.01 -0.23 -0.04 1.46 1.22 2nzwA1 LYS 144 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.32 2nzwA1 LYS 144 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.54 2nzwA1 LYS 144 HD3 0.01 0.13 -0.19 -0.04 1.68 1.59 2nzwA1 LYS 144 HE2 -0.01 -0.07 -0.12 -0.04 2.99 2.75 2nzwA1 LYS 144 HE3 -0.01 0.08 -0.10 -0.04 2.99 2.92 2nzwA1 LEU 145 H 0.04 0.24 0.11 -0.55 8.37 8.22 2nzwA1 LEU 145 HA 0.04 0.06 0.66 -0.75 4.35 4.35 2nzwA1 LEU 145 HB2 0.05 0.03 0.07 -0.04 1.64 1.75 2nzwA1 LEU 145 HB3 0.07 -0.03 -0.12 -0.04 1.64 1.52 2nzwA1 LEU 145 HG 0.05 0.09 -0.20 -0.04 1.64 1.54 2nzwA1 LEU 145 HD13 0.09 0.03 -0.20 -0.04 0.93 0.81 2nzwA1 LEU 145 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.74 2nzwA1 LYS 146 H 0.03 0.11 0.09 -0.55 8.42 8.09 2nzwA1 LYS 146 HA 0.02 -0.01 0.30 -0.75 4.32 3.88 2nzwA1 LYS 146 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 2nzwA1 LYS 146 HB3 0.02 -0.06 0.01 -0.04 1.79 1.73 2nzwA1 LYS 146 HG2 0.01 0.17 -0.07 -0.04 1.46 1.53 2nzwA1 LYS 146 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2nzwA1 LYS 146 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.60 2nzwA1 LYS 146 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 2nzwA1 LYS 146 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2nzwA1 LYS 146 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2nzwA1 ASP 147 H 0.02 0.05 0.17 -0.55 8.40 8.09 2nzwA1 ASP 147 HA 0.03 0.08 0.43 -0.75 4.63 4.42 2nzwA1 ASP 147 HB2 0.02 -0.01 0.05 -0.04 2.71 2.73 2nzwA1 ASP 147 HB3 0.02 0.02 0.09 -0.04 2.70 2.78 2nzwA1 ASN 148 H 0.03 0.15 0.16 -0.55 8.53 8.33 2nzwA1 ASN 148 HA 0.03 0.05 0.28 -0.75 4.76 4.36 2nzwA1 ASN 148 HB2 0.02 0.22 -0.24 -0.04 2.88 2.84 2nzwA1 ASN 148 HB3 0.01 -0.03 0.15 -0.04 2.79 2.88 2nzwA1 ASN 148 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 2nzwA1 ASN 148 HD22 0.01 0.01 -0.08 -0.04 7.74 7.64 2nzwA1 SER 149 H 0.05 0.38 -0.33 -0.55 8.46 8.01 2nzwA1 SER 149 HA 0.03 0.17 0.64 -0.75 4.49 4.57 2nzwA1 SER 149 HB2 0.08 -0.08 0.08 -0.04 3.95 3.99 2nzwA1 SER 149 HB3 0.03 0.05 -0.03 -0.04 3.93 3.95 2nzwA1 LEU 150 H 0.04 0.20 0.14 -0.55 8.37 8.20 2nzwA1 LEU 150 HA 0.03 0.10 0.36 -0.75 4.35 4.08 2nzwA1 LEU 150 HB2 0.01 0.07 0.18 -0.04 1.64 1.86 2nzwA1 LEU 150 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 2nzwA1 LEU 150 HG 0.10 -0.01 -0.08 -0.04 1.64 1.61 2nzwA1 LEU 150 HD13 -0.03 0.01 0.06 -0.04 0.93 0.93 2nzwA1 LEU 150 HD23 0.06 0.02 0.04 -0.04 0.89 0.97 2nzwA1 TYR 151 H 0.31 0.05 -0.25 -0.55 8.29 7.85 2nzwA1 TYR 151 HA 0.10 0.12 0.45 -0.75 4.56 4.48 2nzwA1 TYR 151 HB2 0.06 -0.05 -0.03 -0.04 3.06 2.99 2nzwA1 TYR 151 HB3 0.03 0.13 -0.06 -0.04 2.98 3.03 2nzwA1 TYR 151 HD2 -0.03 0.00 -0.09 -0.04 7.15 7.00 2nzwA1 TYR 151 HE2 -0.16 0.03 -0.03 -0.04 6.85 6.65 2nzwA1 ALA 152 H 0.12 0.33 -0.40 -0.55 8.40 7.91 2nzwA1 ALA 152 HA 0.08 0.17 0.66 -0.75 4.34 4.50 2nzwA1 ALA 152 HB3 0.06 -0.02 0.03 -0.04 1.41 1.45 2nzwA1 LEU 153 H 0.06 0.32 -0.24 -0.55 8.37 7.96 2nzwA1 LEU 153 HA 0.04 0.04 0.39 -0.75 4.35 4.06 2nzwA1 LEU 153 HB2 0.04 0.03 0.01 -0.04 1.64 1.68 2nzwA1 LEU 153 HB3 0.03 -0.07 0.07 -0.04 1.64 1.62 2nzwA1 LEU 153 HG 0.04 0.21 -0.02 -0.04 1.64 1.83 2nzwA1 LEU 153 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2nzwA1 LEU 153 HD23 0.03 -0.02 -0.30 -0.04 0.89 0.57 2nzwA1 LYS 154 H 0.05 0.14 -0.34 -0.55 8.42 7.71 2nzwA1 LYS 154 HA 0.03 0.06 0.66 -0.75 4.32 4.31 2nzwA1 LYS 154 HB2 0.03 0.08 -0.01 -0.04 1.87 1.93 2nzwA1 LYS 154 HB3 0.03 -0.04 0.06 -0.04 1.79 1.80 2nzwA1 LYS 154 HG2 0.05 -0.02 -0.02 -0.04 1.46 1.43 2nzwA1 LYS 154 HG3 0.06 0.00 -0.04 -0.04 1.46 1.44 2nzwA1 LYS 154 HD2 0.02 0.04 -0.00 -0.04 1.69 1.70 2nzwA1 LYS 154 HD3 0.05 -0.04 -0.00 -0.04 1.68 1.64 2nzwA1 LYS 154 HE2 0.18 -0.01 -0.02 -0.04 2.99 3.10 2nzwA1 LYS 154 HE3 0.12 0.03 -0.02 -0.04 2.99 3.08 2nzwA1 LYS 155 H 0.02 0.01 0.12 -0.55 8.42 8.02 2nzwA1 LYS 155 HA 0.02 0.12 0.39 -0.75 4.32 4.11 2nzwA1 LYS 155 HB2 0.02 -0.08 0.13 -0.04 1.87 1.90 2nzwA1 LYS 155 HB3 0.02 0.06 0.03 -0.04 1.79 1.86 2nzwA1 LYS 155 HG2 0.03 -0.03 0.09 -0.04 1.46 1.50 2nzwA1 LYS 155 HG3 0.03 -0.05 0.05 -0.04 1.46 1.45 2nzwA1 LYS 155 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 2nzwA1 LYS 155 HD3 0.03 0.12 -0.05 -0.04 1.68 1.74 2nzwA1 LYS 155 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2nzwA1 LYS 155 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 2nzwA1 PRO 156 HA -0.04 0.33 0.85 -0.51 4.44 5.06 2nzwA1 PRO 156 HB2 -0.05 -0.13 -0.07 -0.04 2.28 2.00 2nzwA1 PRO 156 HB3 0.00 0.06 -0.21 -0.04 2.02 1.83 2nzwA1 PRO 156 HG2 0.05 -0.07 0.09 -0.04 2.03 2.06 2nzwA1 PRO 156 HG3 0.04 0.03 0.02 -0.04 2.03 2.08 2nzwA1 PRO 156 HD2 0.03 -0.02 0.23 -0.04 3.68 3.88 2nzwA1 PRO 156 HD3 0.02 0.40 0.15 -0.04 3.65 4.18 2nzwA1 SER 157 H -0.10 0.39 0.38 -0.55 8.46 8.58 2nzwA1 SER 157 HA -0.35 0.17 0.73 -0.75 4.49 4.29 2nzwA1 SER 157 HB2 -0.04 -0.23 0.21 -0.04 3.95 3.84 2nzwA1 SER 157 HB3 -0.05 0.13 0.12 -0.04 3.93 4.08 2nzwA1 HIS 158 H -0.05 0.14 0.18 -0.55 8.41 8.14 2nzwA1 HIS 158 HA 0.07 0.03 0.86 -0.75 4.63 4.84 2nzwA1 HIS 158 HB2 0.04 0.03 0.04 -0.04 3.26 3.33 2nzwA1 HIS 158 HB3 0.04 0.04 0.14 -0.04 3.20 3.38 2nzwA1 HIS 158 HD2 0.03 -0.02 -0.03 -0.04 6.97 6.90 2nzwA1 HIS 158 HE1 0.03 0.04 -0.06 -0.04 7.75 7.71 2nzwA1 CYS 159 H 0.09 0.12 0.09 -0.55 8.50 8.25 2nzwA1 CYS 159 HA 0.09 0.23 0.72 -0.75 4.58 4.87 2nzwA1 CYS 159 HB2 0.03 0.04 0.04 -0.04 2.97 3.04 2nzwA1 CYS 159 HB3 0.05 0.04 0.04 -0.04 2.97 3.07 2nzwA1 PHE 160 H 0.26 0.06 -0.14 -0.55 8.34 7.97 2nzwA1 PHE 160 HA 0.23 0.09 0.25 -0.75 4.62 4.44 2nzwA1 PHE 160 HB2 0.09 0.07 0.03 -0.04 3.15 3.29 2nzwA1 PHE 160 HB3 0.07 -0.03 -0.20 -0.04 3.06 2.86 2nzwA1 PHE 160 HD2 0.06 0.09 -0.19 -0.04 7.28 7.20 2nzwA1 PHE 160 HE2 -0.08 0.02 -0.10 -0.04 7.38 7.18 2nzwA1 PHE 160 HZ -0.30 0.04 -0.09 -0.04 7.32 6.93 2nzwA1 LYS 161 H 0.25 0.09 -0.25 -0.55 8.42 7.96 2nzwA1 LYS 161 HA 0.17 0.14 0.24 -0.75 4.32 4.12 2nzwA1 LYS 161 HB2 0.14 0.27 0.06 -0.04 1.87 2.29 2nzwA1 LYS 161 HB3 0.09 -0.06 0.02 -0.04 1.79 1.80 2nzwA1 LYS 161 HG2 0.04 -0.03 -0.27 -0.04 1.46 1.16 2nzwA1 LYS 161 HG3 0.06 0.02 -0.04 -0.04 1.46 1.46 2nzwA1 LYS 161 HD2 0.05 0.11 -0.01 -0.04 1.69 1.79 2nzwA1 LYS 161 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.59 2nzwA1 LYS 161 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 2nzwA1 LYS 161 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 2nzwA1 GLU 162 H 0.05 0.08 -0.26 -0.55 8.60 7.93 2nzwA1 GLU 162 HA -0.01 0.05 0.33 -0.75 4.29 3.90 2nzwA1 GLU 162 HB2 0.02 -0.02 0.10 -0.04 2.09 2.16 2nzwA1 GLU 162 HB3 -0.01 0.07 0.05 -0.04 1.99 2.06 2nzwA1 GLU 162 HG2 -0.02 0.01 0.01 -0.04 2.34 2.29 2nzwA1 GLU 162 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.35 2nzwA1 LYS 163 H -0.09 0.39 -0.41 -0.55 8.42 7.76 2nzwA1 LYS 163 HA -0.22 0.08 0.67 -0.75 4.32 4.10 2nzwA1 LYS 163 HB2 -0.38 0.08 0.05 -0.04 1.87 1.58 2nzwA1 LYS 163 HB3 -0.65 -0.12 0.04 -0.04 1.79 1.02 2nzwA1 LYS 163 HG2 -0.15 -0.02 -0.03 -0.04 1.46 1.21 2nzwA1 LYS 163 HG3 -0.10 0.05 -0.04 -0.04 1.46 1.34 2nzwA1 LYS 163 HD2 -0.06 -0.02 -0.10 -0.04 1.69 1.47 2nzwA1 LYS 163 HD3 -0.11 -0.04 -0.03 -0.04 1.68 1.45 2nzwA1 LYS 163 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 2nzwA1 LYS 163 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.87 2nzwA1 HIS 164 H -0.13 0.42 -0.12 -0.55 8.41 8.03 2nzwA1 HIS 164 HA -0.11 0.09 0.90 -0.75 4.63 4.75 2nzwA1 HIS 164 HB2 -0.40 0.03 0.08 -0.04 3.26 2.93 2nzwA1 HIS 164 HB3 -0.16 -0.08 0.06 -0.04 3.20 2.98 2nzwA1 HIS 164 HD2 -0.09 -0.16 -0.14 -0.04 6.97 6.53 2nzwA1 HIS 164 HE1 -0.42 -0.02 -0.08 -0.04 7.75 7.19 2nzwA1 PRO 165 HA 0.02 0.08 0.44 -0.51 4.44 4.48 2nzwA1 PRO 165 HB2 -0.00 -0.04 0.06 -0.04 2.28 2.26 2nzwA1 PRO 165 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 2nzwA1 PRO 165 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.01 2nzwA1 PRO 165 HG3 -0.02 0.14 0.05 -0.04 2.03 2.17 2nzwA1 PRO 165 HD2 -0.04 -0.00 0.00 -0.04 3.68 3.60 2nzwA1 PRO 165 HD3 -0.09 0.16 -0.63 -0.04 3.65 3.04 2nzwA1 ASN 166 H 0.01 0.14 -0.08 -0.55 8.53 8.06 2nzwA1 ASN 166 HA -0.00 0.08 0.34 -0.75 4.76 4.42 2nzwA1 ASN 166 HB2 0.02 -0.04 0.06 -0.04 2.88 2.88 2nzwA1 ASN 166 HB3 0.03 0.02 0.01 -0.04 2.79 2.81 2nzwA1 ASN 166 HD21 -0.03 0.09 -0.01 -0.04 7.03 7.04 2nzwA1 ASN 166 HD22 -0.01 -0.08 -0.00 -0.04 7.74 7.61 2nzwA1 LEU 167 H 0.04 -0.02 -0.29 -0.55 8.37 7.56 2nzwA1 LEU 167 HA -0.01 0.18 0.34 -0.75 4.35 4.11 2nzwA1 LEU 167 HB2 0.05 0.01 0.04 -0.04 1.64 1.70 2nzwA1 LEU 167 HB3 0.07 -0.01 0.05 -0.04 1.64 1.72 2nzwA1 LEU 167 HG -0.03 -0.03 -0.19 -0.04 1.64 1.35 2nzwA1 LEU 167 HD13 -0.10 0.05 -0.00 -0.04 0.93 0.83 2nzwA1 LEU 167 HD23 -0.10 0.02 -0.12 -0.04 0.89 0.65 2nzwA1 CYS 168 H 0.04 0.59 -0.11 -0.55 8.50 8.48 2nzwA1 CYS 168 HA -0.08 -0.00 0.48 -0.75 4.58 4.22 2nzwA1 CYS 168 HB2 0.03 0.11 0.19 -0.04 2.97 3.26 2nzwA1 CYS 168 HB3 0.01 -0.03 -0.01 -0.04 2.97 2.90 2nzwA1 ALA 169 H -0.01 0.68 -0.11 -0.55 8.40 8.41 2nzwA1 ALA 169 HA -0.03 -0.02 0.32 -0.75 4.34 3.86 2nzwA1 ALA 169 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2nzwA1 VAL 170 H -0.05 0.63 -0.12 -0.55 8.24 8.15 2nzwA1 VAL 170 HA -0.03 -0.09 0.33 -0.75 4.13 3.59 2nzwA1 VAL 170 HB -0.00 -0.02 -0.01 -0.04 2.12 2.05 2nzwA1 VAL 170 HG13 -0.06 0.06 0.02 -0.04 0.97 0.95 2nzwA1 VAL 170 HG23 0.08 -0.00 -0.11 -0.04 0.95 0.87 2nzwA1 VAL 171 H -0.19 0.55 -0.08 -0.55 8.24 7.97 2nzwA1 VAL 171 HA -0.48 0.04 0.51 -0.75 4.13 3.44 2nzwA1 VAL 171 HB -0.31 0.01 0.16 -0.04 2.12 1.93 2nzwA1 VAL 171 HG13 -0.37 -0.04 -0.03 -0.04 0.97 0.49 2nzwA1 VAL 171 HG23 -0.38 0.05 0.05 -0.04 0.95 0.62 2nzwA1 ASN 172 H -0.12 0.81 -0.12 -0.55 8.53 8.55 2nzwA1 ASN 172 HA -0.07 0.06 0.58 -0.75 4.76 4.57 2nzwA1 ASN 172 HB2 -0.05 0.12 0.13 -0.04 2.88 3.03 2nzwA1 ASN 172 HB3 -0.04 -0.11 0.19 -0.04 2.79 2.79 2nzwA1 ASN 172 HD21 -0.05 -0.04 -0.04 -0.04 7.03 6.87 2nzwA1 ASN 172 HD22 -0.03 -0.07 -0.10 -0.04 7.74 7.50 2nzwA1 ASP 173 H -0.06 0.44 -0.72 -0.55 8.40 7.51 2nzwA1 ASP 173 HA 0.00 0.11 0.37 -0.75 4.63 4.36 2nzwA1 ASP 173 HB2 -0.02 0.02 -0.23 -0.04 2.71 2.44 2nzwA1 ASP 173 HB3 -0.00 -0.09 0.26 -0.04 2.70 2.83 2nzwA1 GLU 174 H -0.02 0.49 -0.37 -0.55 8.60 8.15 2nzwA1 GLU 174 HA -0.01 0.10 0.75 -0.75 4.29 4.38 2nzwA1 GLU 174 HB2 -0.02 0.01 0.03 -0.04 2.09 2.07 2nzwA1 GLU 174 HB3 -0.01 -0.12 0.11 -0.04 1.99 1.93 2nzwA1 GLU 174 HG2 -0.01 -0.08 -0.00 -0.04 2.34 2.20 2nzwA1 GLU 174 HG3 -0.02 0.45 -0.09 -0.04 2.34 2.63 2nzwA1 SER 175 H -0.00 0.25 -0.14 -0.55 8.46 8.03 2nzwA1 SER 175 HA -0.00 0.11 0.68 -0.75 4.49 4.53 2nzwA1 SER 175 HB2 -0.00 0.01 -0.25 -0.04 3.95 3.67 2nzwA1 SER 175 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.90 2nzwA1 ASP 176 H 0.01 0.22 0.09 -0.55 8.40 8.17 2nzwA1 ASP 176 HA 0.05 0.27 0.91 -0.75 4.63 5.11 2nzwA1 ASP 176 HB2 0.02 0.08 -0.00 -0.04 2.71 2.77 2nzwA1 ASP 176 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 2nzwA1 PRO 177 HA 0.06 0.17 0.32 -0.51 4.44 4.48 2nzwA1 PRO 177 HB2 0.15 0.05 -0.01 -0.04 2.28 2.43 2nzwA1 PRO 177 HB3 0.18 0.15 0.09 -0.04 2.02 2.40 2nzwA1 PRO 177 HG2 0.13 -0.09 0.08 -0.04 2.03 2.11 2nzwA1 PRO 177 HG3 0.20 0.10 0.08 -0.04 2.03 2.37 2nzwA1 PRO 177 HD2 0.11 0.05 0.29 -0.04 3.68 4.08 2nzwA1 PRO 177 HD3 0.13 0.26 0.10 -0.04 3.65 4.10 2nzwA1 LEU 178 H 0.03 0.02 -0.36 -0.55 8.37 7.51 2nzwA1 LEU 178 HA -0.15 0.14 0.43 -0.75 4.35 4.01 2nzwA1 LEU 178 HB2 -0.02 -0.04 -0.01 -0.04 1.64 1.53 2nzwA1 LEU 178 HB3 -0.08 -0.00 0.08 -0.04 1.64 1.60 2nzwA1 LEU 178 HG 0.06 -0.01 0.01 -0.04 1.64 1.66 2nzwA1 LEU 178 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 2nzwA1 LEU 178 HD23 -0.06 0.02 0.02 -0.04 0.89 0.83 2nzwA1 LYS 179 H -0.01 0.39 -0.38 -0.55 8.42 7.87 2nzwA1 LYS 179 HA -0.03 0.12 0.80 -0.75 4.32 4.45 2nzwA1 LYS 179 HB2 -0.01 0.06 0.26 -0.04 1.87 2.13 2nzwA1 LYS 179 HB3 -0.02 -0.04 0.15 -0.04 1.79 1.84 2nzwA1 LYS 179 HG2 -0.02 0.03 -0.04 -0.04 1.46 1.38 2nzwA1 LYS 179 HG3 -0.01 -0.08 -0.05 -0.04 1.46 1.27 2nzwA1 LYS 179 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 2nzwA1 LYS 179 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 2nzwA1 LYS 179 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2nzwA1 LYS 179 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 2nzwA1 ARG 180 H -0.04 0.47 -0.12 -0.55 8.46 8.22 2nzwA1 ARG 180 HA -0.12 0.04 0.68 -0.75 4.34 4.19 2nzwA1 ARG 180 HB2 -0.07 0.09 -0.19 -0.04 1.90 1.69 2nzwA1 ARG 180 HB3 -0.18 0.08 -0.18 -0.04 1.80 1.48 2nzwA1 ARG 180 HG2 -0.09 -0.06 -0.08 -0.04 1.67 1.41 2nzwA1 ARG 180 HG3 -0.04 -0.06 -0.56 -0.04 1.67 0.98 2nzwA1 ARG 180 HD2 -0.07 -0.10 -0.54 -0.04 3.22 2.46 2nzwA1 ARG 180 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 2nzwA1 GLY 181 H -0.39 0.41 0.27 -0.55 8.43 8.16 2nzwA1 GLY 181 HA2 0.06 0.05 0.52 -0.51 4.01 4.13 2nzwA1 GLY 181 HA3 -0.06 -0.04 0.37 -0.51 4.01 3.77 2nzwA1 PHE 182 H 0.36 0.08 0.17 -0.55 8.34 8.41 2nzwA1 PHE 182 HA 0.03 0.19 0.60 -0.75 4.62 4.68 2nzwA1 PHE 182 HB2 0.03 0.03 0.14 -0.04 3.15 3.31 2nzwA1 PHE 182 HB3 0.03 0.02 0.24 -0.04 3.06 3.30 2nzwA1 PHE 182 HD2 -0.58 0.11 -0.04 -0.04 7.28 6.73 2nzwA1 PHE 182 HE2 -0.46 0.05 -0.10 -0.04 7.38 6.83 2nzwA1 PHE 182 HZ -0.38 -0.05 -0.10 -0.04 7.32 6.74 2nzwA1 ALA 183 H 0.12 0.15 0.15 -0.55 8.40 8.28 2nzwA1 ALA 183 HA -0.11 0.32 0.95 -0.75 4.34 4.75 2nzwA1 ALA 183 HB3 -0.63 0.01 -0.22 -0.04 1.41 0.53 2nzwA1 SER 184 H -0.20 0.60 0.32 -0.55 8.46 8.63 2nzwA1 SER 184 HA -0.53 0.25 0.77 -0.75 4.49 4.23 2nzwA1 SER 184 HB2 -0.53 -0.13 -0.05 -0.04 3.95 3.20 2nzwA1 SER 184 HB3 -0.89 0.11 0.00 -0.04 3.93 3.11 2nzwA1 PHE 185 H 0.19 0.37 0.25 -0.55 8.34 8.59 2nzwA1 PHE 185 HA 0.02 0.14 0.79 -0.75 4.62 4.82 2nzwA1 PHE 185 HB2 0.06 0.07 -0.28 -0.04 3.15 2.95 2nzwA1 PHE 185 HB3 0.11 0.05 -0.12 -0.04 3.06 3.06 2nzwA1 PHE 185 HD2 0.03 0.11 -0.08 -0.04 7.28 7.30 2nzwA1 PHE 185 HE2 -0.13 -0.02 -0.26 -0.04 7.38 6.93 2nzwA1 PHE 185 HZ -0.10 -0.02 -0.19 -0.04 7.32 6.97 2nzwA1 VAL 186 H -0.18 0.34 0.08 -0.55 8.24 7.92 2nzwA1 VAL 186 HA -0.30 0.03 1.01 -0.75 4.13 4.12 2nzwA1 VAL 186 HB -0.05 0.03 0.08 -0.04 2.12 2.14 2nzwA1 VAL 186 HG13 -0.10 -0.01 -0.21 -0.04 0.97 0.61 2nzwA1 VAL 186 HG23 0.17 -0.00 -0.22 -0.04 0.95 0.86 2nzwA1 ALA 187 H -0.47 0.23 0.09 -0.55 8.40 7.71 2nzwA1 ALA 187 HA -0.19 0.11 0.65 -0.75 4.34 4.16 2nzwA1 ALA 187 HB3 -0.36 0.05 -0.12 -0.04 1.41 0.93 2nzwA1 SER 188 H -0.07 0.16 0.15 -0.55 8.46 8.15 2nzwA1 SER 188 HA -0.07 0.07 0.91 -0.75 4.49 4.65 2nzwA1 SER 188 HB2 -0.03 0.01 0.08 -0.04 3.95 3.97 2nzwA1 SER 188 HB3 -0.03 0.06 0.09 -0.04 3.93 4.00 2nzwA1 ASN 189 H -0.01 0.08 0.04 -0.55 8.53 8.09 2nzwA1 ASN 189 HA -0.00 0.27 0.98 -0.75 4.76 5.25 2nzwA1 ASN 189 HB2 0.02 -0.01 0.03 -0.04 2.88 2.87 2nzwA1 ASN 189 HB3 0.03 -0.02 0.12 -0.04 2.79 2.88 2nzwA1 ASN 189 HD21 0.04 0.02 0.08 -0.04 7.03 7.12 2nzwA1 ASN 189 HD22 0.05 -0.06 0.05 -0.04 7.74 7.73 2nzwA1 PRO 190 HA 0.00 0.08 0.37 -0.51 4.44 4.39 2nzwA1 PRO 190 HB2 -0.02 0.04 -0.04 -0.04 2.28 2.22 2nzwA1 PRO 190 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 2nzwA1 PRO 190 HG2 -0.00 -0.05 0.11 -0.04 2.03 2.04 2nzwA1 PRO 190 HG3 -0.01 0.09 0.06 -0.04 2.03 2.13 2nzwA1 PRO 190 HD2 -0.00 0.10 0.24 -0.04 3.68 3.98 2nzwA1 PRO 190 HD3 -0.01 0.23 0.13 -0.04 3.65 3.96 2nzwA1 ASN 191 H 0.01 0.12 -0.08 -0.55 8.53 8.03 2nzwA1 ASN 191 HA 0.01 0.01 0.42 -0.75 4.76 4.45 2nzwA1 ASN 191 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 2nzwA1 ASN 191 HB3 0.02 0.01 0.15 -0.04 2.79 2.93 2nzwA1 ASN 191 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 2nzwA1 ASN 191 HD22 0.02 -0.00 0.02 -0.04 7.74 7.74 2nzwA1 ALA 192 H 0.01 0.17 0.05 -0.55 8.40 8.08 2nzwA1 ALA 192 HA 0.06 0.13 0.46 -0.75 4.34 4.23 2nzwA1 ALA 192 HB3 0.06 0.06 0.02 -0.04 1.41 1.50 2nzwA1 PRO 193 HA -0.00 0.07 0.44 -0.51 4.44 4.44 2nzwA1 PRO 193 HB2 0.02 0.08 0.00 -0.04 2.28 2.34 2nzwA1 PRO 193 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 2nzwA1 PRO 193 HG2 0.05 0.00 0.07 -0.04 2.03 2.11 2nzwA1 PRO 193 HG3 0.04 0.11 0.07 -0.04 2.03 2.20 2nzwA1 PRO 193 HD2 0.05 0.20 0.10 -0.04 3.68 3.98 2nzwA1 PRO 193 HD3 0.03 0.12 0.12 -0.04 3.65 3.88 2nzwA1 ILE 194 H -0.03 0.09 -0.34 -0.55 8.25 7.42 2nzwA1 ILE 194 HA 0.02 0.14 0.59 -0.75 4.18 4.18 2nzwA1 ILE 194 HB -0.60 0.02 -0.01 -0.04 1.89 1.25 2nzwA1 ILE 194 HG12 0.02 -0.04 0.00 -0.04 1.49 1.42 2nzwA1 ILE 194 HG13 0.07 0.04 -0.02 -0.04 1.21 1.26 2nzwA1 ILE 194 HG23 -0.33 0.01 -0.06 -0.04 0.93 0.51 2nzwA1 ILE 194 HD13 0.04 0.01 -0.13 -0.04 0.88 0.76 2nzwA1 ARG 195 H -0.10 0.12 -0.06 -0.55 8.46 7.86 2nzwA1 ARG 195 HA -0.64 0.06 0.39 -0.75 4.34 3.39 2nzwA1 ARG 195 HB2 0.04 0.03 0.06 -0.04 1.90 1.99 2nzwA1 ARG 195 HB3 -0.04 0.12 0.13 -0.04 1.80 1.97 2nzwA1 ARG 195 HG2 -0.09 0.01 -0.21 -0.04 1.67 1.34 2nzwA1 ARG 195 HG3 -0.44 -0.04 -0.02 -0.04 1.67 1.12 2nzwA1 ARG 195 HD2 0.33 -0.01 -0.08 -0.04 3.22 3.42 2nzwA1 ARG 195 HD3 0.22 0.05 -0.09 -0.04 3.22 3.36 2nzwA1 ASN 196 H -0.08 0.53 -0.13 -0.55 8.53 8.31 2nzwA1 ASN 196 HA -0.11 0.05 0.42 -0.75 4.76 4.36 2nzwA1 ASN 196 HB2 -0.04 0.03 0.03 -0.04 2.88 2.86 2nzwA1 ASN 196 HB3 -0.05 0.01 -0.04 -0.04 2.79 2.67 2nzwA1 ASN 196 HD21 -0.03 0.45 0.06 -0.04 7.03 7.46 2nzwA1 ASN 196 HD22 -0.03 -0.07 -0.07 -0.04 7.74 7.53 2nzwA1 ALA 197 H -0.01 0.37 -0.17 -0.55 8.40 8.05 2nzwA1 ALA 197 HA 0.00 0.05 0.40 -0.75 4.34 4.04 2nzwA1 ALA 197 HB3 0.11 0.04 0.12 -0.04 1.41 1.64 2nzwA1 PHE 198 H -0.03 0.24 -0.69 -0.55 8.34 7.31 2nzwA1 PHE 198 HA -0.20 0.05 0.46 -0.75 4.62 4.18 2nzwA1 PHE 198 HB2 -0.62 0.06 0.03 -0.04 3.15 2.58 2nzwA1 PHE 198 HB3 -0.91 0.14 0.03 -0.04 3.06 2.28 2nzwA1 PHE 198 HD2 -0.93 -0.01 -0.18 -0.04 7.28 6.12 2nzwA1 PHE 198 HE2 -0.22 -0.00 -0.09 -0.04 7.38 7.02 2nzwA1 PHE 198 HZ -0.11 0.04 -0.16 -0.04 7.32 7.04 2nzwA1 TYR 199 H -0.12 0.44 0.11 -0.55 8.29 8.17 2nzwA1 TYR 199 HA -0.35 0.06 0.49 -0.75 4.56 4.00 2nzwA1 TYR 199 HB2 -0.64 0.00 0.03 -0.04 3.06 2.41 2nzwA1 TYR 199 HB3 -0.33 -0.01 0.14 -0.04 2.98 2.73 2nzwA1 TYR 199 HD2 -0.76 0.01 -0.30 -0.04 7.15 6.05 2nzwA1 TYR 199 HE2 -0.14 0.04 -0.11 -0.04 6.85 6.60 2nzwA1 ASP 200 H -0.01 0.68 -0.10 -0.55 8.40 8.43 2nzwA1 ASP 200 HA 0.00 0.05 0.35 -0.75 4.63 4.28 2nzwA1 ASP 200 HB2 -0.04 0.09 0.07 -0.04 2.71 2.78 2nzwA1 ASP 200 HB3 -0.03 -0.01 -0.02 -0.04 2.70 2.59 2nzwA1 ALA 201 H -0.23 0.27 -0.42 -0.55 8.40 7.48 2nzwA1 ALA 201 HA -0.18 0.11 0.42 -0.75 4.34 3.92 2nzwA1 ALA 201 HB3 -0.29 -0.01 0.05 -0.04 1.41 1.12 2nzwA1 LEU 202 H -0.46 0.30 -0.38 -0.55 8.37 7.28 2nzwA1 LEU 202 HA -0.30 0.09 0.65 -0.75 4.35 4.04 2nzwA1 LEU 202 HB2 -0.51 0.00 0.06 -0.04 1.64 1.15 2nzwA1 LEU 202 HB3 -0.42 0.02 0.12 -0.04 1.64 1.32 2nzwA1 LEU 202 HG -0.03 0.04 -0.17 -0.04 1.64 1.43 2nzwA1 LEU 202 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.76 2nzwA1 LEU 202 HD23 -0.17 -0.02 -0.12 -0.04 0.89 0.54 2nzwA1 ASN 203 H -0.47 0.75 -0.06 -0.55 8.53 8.20 2nzwA1 ASN 203 HA -0.27 0.13 0.41 -0.75 4.76 4.27 2nzwA1 ASN 203 HB2 -1.16 -0.04 0.14 -0.04 2.88 1.77 2nzwA1 ASN 203 HB3 -0.35 0.03 0.12 -0.04 2.79 2.55 2nzwA1 ASN 203 HD21 0.02 -0.03 0.06 -0.04 7.03 7.04 2nzwA1 ASN 203 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 2nzwA1 SER 204 H -0.20 0.14 -1.41 -0.55 8.46 6.44 2nzwA1 SER 204 HA -0.11 0.15 0.74 -0.75 4.49 4.52 2nzwA1 SER 204 HB2 -0.09 -0.08 0.10 -0.04 3.95 3.84 2nzwA1 SER 204 HB3 -0.11 0.10 -0.11 -0.04 3.93 3.77 2nzwA1 ILE 205 H -0.19 0.14 -0.08 -0.55 8.25 7.57 2nzwA1 ILE 205 HA -0.16 0.10 0.77 -0.75 4.18 4.13 2nzwA1 ILE 205 HB -0.27 0.21 0.17 -0.04 1.89 1.96 2nzwA1 ILE 205 HG12 -0.13 -0.04 0.07 -0.04 1.49 1.34 2nzwA1 ILE 205 HG13 -0.15 0.05 -0.07 -0.04 1.21 1.00 2nzwA1 ILE 205 HG23 -0.49 -0.02 -0.21 -0.04 0.93 0.18 2nzwA1 ILE 205 HD13 -0.10 -0.01 0.00 -0.04 0.88 0.74 2nzwA1 GLU 206 H -0.25 0.39 0.18 -0.55 8.60 8.38 2nzwA1 GLU 206 HA -0.15 0.09 0.48 -0.75 4.29 3.95 2nzwA1 GLU 206 HB2 -0.59 0.03 -0.36 -0.04 2.09 1.13 2nzwA1 GLU 206 HB3 -0.59 0.00 -0.04 -0.04 1.99 1.32 2nzwA1 GLU 206 HG2 -0.04 -0.00 0.11 -0.04 2.34 2.37 2nzwA1 GLU 206 HG3 -0.11 0.01 0.17 -0.04 2.34 2.37 2nzwA1 PRO 207 HA -0.05 0.10 0.55 -0.51 4.44 4.53 2nzwA1 PRO 207 HB2 0.05 -0.03 0.03 -0.04 2.28 2.30 2nzwA1 PRO 207 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2nzwA1 PRO 207 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2nzwA1 PRO 207 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 2nzwA1 PRO 207 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 2nzwA1 PRO 207 HD3 -0.05 0.13 0.12 -0.04 3.65 3.81 2nzwA1 VAL 208 H -0.07 0.15 0.23 -0.55 8.24 8.00 2nzwA1 VAL 208 HA 0.03 0.16 0.85 -0.75 4.13 4.42 2nzwA1 VAL 208 HB -0.42 -0.05 0.06 -0.04 2.12 1.67 2nzwA1 VAL 208 HG13 -0.05 -0.00 -0.32 -0.04 0.97 0.56 2nzwA1 VAL 208 HG23 -0.28 0.01 -0.18 -0.04 0.95 0.45 2nzwA1 THR 209 H -0.08 0.72 0.30 -0.55 8.28 8.67 2nzwA1 THR 209 HA 0.08 0.08 0.70 -0.75 4.39 4.49 2nzwA1 THR 209 HB -0.60 -0.01 0.11 -0.04 4.32 3.78 2nzwA1 THR 209 HG23 0.22 -0.01 -0.13 -0.04 1.22 1.27 2nzwA1 GLY 210 H 0.11 0.18 0.29 -0.55 8.43 8.46 2nzwA1 GLY 210 HA2 0.22 0.25 0.96 -0.51 4.01 4.92 2nzwA1 GLY 210 HA3 0.15 0.30 0.39 -0.51 4.01 4.34 2nzwA1 GLY 211 H -0.01 0.54 0.36 -0.55 8.43 8.77 2nzwA1 GLY 211 HA2 -0.51 0.18 0.95 -0.51 4.01 4.12 2nzwA1 GLY 211 HA3 -0.78 -0.01 0.36 -0.51 4.01 3.07 2nzwA1 GLY 212 H -0.18 0.21 0.10 -0.55 8.43 8.01 2nzwA1 GLY 212 HA2 -0.15 0.21 0.90 -0.51 4.01 4.46 2nzwA1 GLY 212 HA3 -0.19 -0.13 0.35 -0.51 4.01 3.54 2nzwA1 SER 213 H -0.11 0.10 0.13 -0.55 8.46 8.03 2nzwA1 SER 213 HA -0.07 0.08 0.35 -0.75 4.49 4.10 2nzwA1 SER 213 HB2 -0.06 0.02 0.18 -0.04 3.95 4.05 2nzwA1 SER 213 HB3 -0.05 0.01 0.05 -0.04 3.93 3.90 2nzwA1 VAL 214 H -0.10 0.45 0.01 -0.55 8.24 8.05 2nzwA1 VAL 214 HA -0.03 0.03 0.36 -0.75 4.13 3.73 2nzwA1 VAL 214 HB -0.03 -0.04 -0.16 -0.04 2.12 1.85 2nzwA1 VAL 214 HG13 0.06 0.02 -0.18 -0.04 0.97 0.83 2nzwA1 VAL 214 HG23 -0.02 0.05 -0.58 -0.04 0.95 0.35 2nzwA1 ARG 215 H -0.06 0.08 0.13 -0.55 8.46 8.05 2nzwA1 ARG 215 HA -0.07 0.04 0.31 -0.75 4.34 3.86 2nzwA1 ARG 215 HB2 -0.14 0.03 -0.12 -0.04 1.90 1.64 2nzwA1 ARG 215 HB3 -0.26 0.07 0.11 -0.04 1.80 1.67 2nzwA1 ARG 215 HG2 -0.28 -0.12 -0.10 -0.04 1.67 1.13 2nzwA1 ARG 215 HG3 -1.33 -0.01 -0.10 -0.04 1.67 0.19 2nzwA1 ARG 215 HD2 -0.40 0.05 -0.02 -0.04 3.22 2.81 2nzwA1 ARG 215 HD3 -0.19 0.04 0.04 -0.04 3.22 3.08 2nzwA1 ASN 216 H -0.03 0.16 -0.33 -0.55 8.53 7.78 2nzwA1 ASN 216 HA -0.04 0.02 0.33 -0.75 4.76 4.31 2nzwA1 ASN 216 HB2 -0.08 0.29 0.02 -0.04 2.88 3.07 2nzwA1 ASN 216 HB3 -0.05 -0.06 -0.01 -0.04 2.79 2.62 2nzwA1 ASN 216 HD21 -0.25 0.06 -0.45 -0.04 7.03 6.35 2nzwA1 ASN 216 HD22 -0.14 0.15 -0.39 -0.04 7.74 7.32 2nzwA1 THR 217 H -0.06 0.35 0.42 -0.55 8.28 8.44 2nzwA1 THR 217 HA 0.00 0.25 1.07 -0.75 4.39 4.96 2nzwA1 THR 217 HB 0.04 -0.15 0.27 -0.04 4.32 4.44 2nzwA1 THR 217 HG23 0.05 0.01 -0.04 -0.04 1.22 1.19 2nzwA1 LEU 218 H -0.18 0.22 0.30 -0.55 8.37 8.17 2nzwA1 LEU 218 HA -0.06 0.13 0.48 -0.75 4.35 4.14 2nzwA1 LEU 218 HB2 -0.99 0.12 0.13 -0.04 1.64 0.86 2nzwA1 LEU 218 HB3 -0.62 0.01 0.11 -0.04 1.64 1.09 2nzwA1 LEU 218 HG -0.26 0.16 0.22 -0.04 1.64 1.72 2nzwA1 LEU 218 HD13 -0.65 0.00 0.06 -0.04 0.93 0.30 2nzwA1 LEU 218 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 2nzwA1 GLY 219 H -0.14 0.01 -0.31 -0.55 8.43 7.44 2nzwA1 GLY 219 HA2 -0.01 -0.00 0.16 -0.51 4.01 3.65 2nzwA1 GLY 219 HA3 0.06 0.18 0.62 -0.51 4.01 4.36 2nzwA1 TYR 220 H -0.36 0.15 -0.13 -0.55 8.29 7.41 2nzwA1 TYR 220 HA -0.05 0.03 0.38 -0.75 4.56 4.16 2nzwA1 TYR 220 HB2 -0.05 0.00 -0.02 -0.04 3.06 2.95 2nzwA1 TYR 220 HB3 -0.03 0.22 -0.18 -0.04 2.98 2.94 2nzwA1 TYR 220 HD2 -0.05 0.15 -0.51 -0.04 7.15 6.70 2nzwA1 TYR 220 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.67 2nzwA1 ASN 221 H 0.02 0.12 0.05 -0.55 8.53 8.17 2nzwA1 ASN 221 HA -0.21 0.21 0.55 -0.75 4.76 4.55 2nzwA1 ASN 221 HB2 -0.03 -0.02 0.12 -0.04 2.88 2.91 2nzwA1 ASN 221 HB3 -0.08 0.06 0.07 -0.04 2.79 2.79 2nzwA1 ASN 221 HD21 -0.05 -0.02 -0.08 -0.04 7.03 6.84 2nzwA1 ASN 221 HD22 -0.04 0.02 -0.00 -0.04 7.74 7.67 2nzwA1 VAL 222 H -0.33 0.37 0.33 -0.55 8.24 8.07 2nzwA1 VAL 222 HA 0.01 0.03 0.27 -0.75 4.13 3.68 2nzwA1 VAL 222 HB -0.74 0.03 0.15 -0.04 2.12 1.52 2nzwA1 VAL 222 HG13 -0.22 0.02 -0.14 -0.04 0.97 0.60 2nzwA1 VAL 222 HG23 -0.03 -0.04 -0.04 -0.04 0.95 0.80 2nzwA1 LYS 223 H 0.03 0.08 0.14 -0.55 8.42 8.12 2nzwA1 LYS 223 HA -0.01 0.18 0.63 -0.75 4.32 4.36 2nzwA1 LYS 223 HB2 -0.01 0.04 0.12 -0.04 1.87 1.97 2nzwA1 LYS 223 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.81 2nzwA1 LYS 223 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.34 2nzwA1 LYS 223 HG3 -0.03 0.01 0.03 -0.04 1.46 1.44 2nzwA1 LYS 223 HD2 -0.05 0.02 0.00 -0.04 1.69 1.63 2nzwA1 LYS 223 HD3 -0.06 0.00 -0.05 -0.04 1.68 1.53 2nzwA1 LYS 223 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 2nzwA1 LYS 223 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.90 2nzwA1 ASN 224 H 0.01 0.14 0.06 -0.55 8.53 8.20 2nzwA1 ASN 224 HA 0.01 0.21 0.95 -0.75 4.76 5.17 2nzwA1 ASN 224 HB2 -0.09 0.11 0.02 -0.04 2.88 2.89 2nzwA1 ASN 224 HB3 -0.02 -0.00 0.19 -0.04 2.79 2.92 2nzwA1 ASN 224 HD21 0.24 0.02 -0.02 -0.04 7.03 7.23 2nzwA1 ASN 224 HD22 -0.04 0.07 0.02 -0.04 7.74 7.74 2nzwA1 LYS 225 H 0.05 0.25 0.03 -0.55 8.42 8.19 2nzwA1 LYS 225 HA 0.14 0.07 0.23 -0.75 4.32 4.01 2nzwA1 LYS 225 HB2 0.04 0.04 0.01 -0.04 1.87 1.92 2nzwA1 LYS 225 HB3 0.05 -0.01 0.06 -0.04 1.79 1.86 2nzwA1 LYS 225 HG2 0.09 0.07 -0.38 -0.04 1.46 1.20 2nzwA1 LYS 225 HG3 0.12 -0.02 -0.08 -0.04 1.46 1.44 2nzwA1 LYS 225 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2nzwA1 LYS 225 HD3 0.02 -0.00 -0.09 -0.04 1.68 1.56 2nzwA1 LYS 225 HE2 0.04 0.06 -0.15 -0.04 2.99 2.91 2nzwA1 LYS 225 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 2nzwA1 ASN 226 H 0.15 0.08 -0.15 -0.55 8.53 8.07 2nzwA1 ASN 226 HA 0.17 0.15 0.31 -0.75 4.76 4.63 2nzwA1 ASN 226 HB2 0.25 -0.03 0.00 -0.04 2.88 3.06 2nzwA1 ASN 226 HB3 0.30 0.15 -0.07 -0.04 2.79 3.12 2nzwA1 ASN 226 HD21 0.07 -0.07 -0.04 -0.04 7.03 6.95 2nzwA1 ASN 226 HD22 0.19 0.13 -0.07 -0.04 7.74 7.95 2nzwA1 GLU 227 H 0.20 0.04 -0.34 -0.55 8.60 7.96 2nzwA1 GLU 227 HA 0.15 0.06 0.43 -0.75 4.29 4.18 2nzwA1 GLU 227 HB2 0.04 0.10 0.18 -0.04 2.09 2.37 2nzwA1 GLU 227 HB3 0.07 -0.02 0.16 -0.04 1.99 2.17 2nzwA1 GLU 227 HG2 -0.00 0.10 0.07 -0.04 2.34 2.47 2nzwA1 GLU 227 HG3 0.09 0.02 -0.15 -0.04 2.34 2.26 2nzwA1 PHE 228 H 0.27 0.33 -0.15 -0.55 8.34 8.25 2nzwA1 PHE 228 HA 0.13 0.05 0.34 -0.75 4.62 4.38 2nzwA1 PHE 228 HB2 0.07 -0.08 0.09 -0.04 3.15 3.19 2nzwA1 PHE 228 HB3 0.05 0.08 0.13 -0.04 3.06 3.28 2nzwA1 PHE 228 HD2 0.08 0.02 -0.05 -0.04 7.28 7.28 2nzwA1 PHE 228 HE2 -0.04 -0.06 -0.12 -0.04 7.38 7.13 2nzwA1 PHE 228 HZ -0.20 0.07 -0.34 -0.04 7.32 6.80 2nzwA1 LEU 229 H 0.15 0.53 -0.09 -0.55 8.37 8.42 2nzwA1 LEU 229 HA -0.25 -0.05 0.30 -0.75 4.35 3.60 2nzwA1 LEU 229 HB2 0.06 0.13 -0.09 -0.04 1.64 1.70 2nzwA1 LEU 229 HB3 -0.01 0.01 -0.08 -0.04 1.64 1.53 2nzwA1 LEU 229 HG 0.11 0.09 -0.14 -0.04 1.64 1.66 2nzwA1 LEU 229 HD13 0.03 -0.01 -0.26 -0.04 0.93 0.66 2nzwA1 LEU 229 HD23 0.09 -0.06 -0.12 -0.04 0.89 0.75 2nzwA1 SER 230 H 0.08 0.25 -0.46 -0.55 8.46 7.78 2nzwA1 SER 230 HA 0.05 0.41 0.41 -0.75 4.49 4.61 2nzwA1 SER 230 HB2 0.04 0.05 0.07 -0.04 3.95 4.07 2nzwA1 SER 230 HB3 0.06 -0.03 0.14 -0.04 3.93 4.06 2nzwA1 GLN 231 H 0.03 0.33 -0.56 -0.55 8.47 7.72 2nzwA1 GLN 231 HA -0.14 0.15 0.61 -0.75 4.36 4.23 2nzwA1 GLN 231 HB2 -0.14 0.07 0.06 -0.04 2.15 2.09 2nzwA1 GLN 231 HB3 -0.32 -0.11 0.14 -0.04 2.02 1.69 2nzwA1 GLN 231 HG2 -0.02 -0.03 -0.08 -0.04 2.40 2.23 2nzwA1 GLN 231 HG3 0.06 0.24 0.01 -0.04 2.39 2.66 2nzwA1 GLN 231 HE21 0.07 -0.05 -0.01 -0.04 6.97 6.93 2nzwA1 GLN 231 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2nzwA1 TYR 232 H 0.05 0.51 -0.35 -0.55 8.29 7.95 2nzwA1 TYR 232 HA -0.05 0.16 0.84 -0.75 4.56 4.76 2nzwA1 TYR 232 HB2 -0.17 0.06 -0.05 -0.04 3.06 2.86 2nzwA1 TYR 232 HB3 -0.10 -0.03 -0.49 -0.04 2.98 2.32 2nzwA1 TYR 232 HD2 -0.20 0.01 -0.27 -0.04 7.15 6.64 2nzwA1 TYR 232 HE2 -0.14 -0.01 -0.06 -0.04 6.85 6.60 2nzwA1 LYS 233 H 0.04 0.56 0.15 -0.55 8.42 8.62 2nzwA1 LYS 233 HA -0.05 0.15 0.51 -0.75 4.32 4.17 2nzwA1 LYS 233 HB2 -0.09 0.07 0.29 -0.04 1.87 2.09 2nzwA1 LYS 233 HB3 -0.69 -0.13 0.09 -0.04 1.79 1.02 2nzwA1 LYS 233 HG2 -0.28 0.08 0.07 -0.04 1.46 1.28 2nzwA1 LYS 233 HG3 -0.06 0.10 0.02 -0.04 1.46 1.47 2nzwA1 LYS 233 HD2 0.02 0.09 0.10 -0.04 1.69 1.86 2nzwA1 LYS 233 HD3 0.28 -0.09 0.08 -0.04 1.68 1.92 2nzwA1 LYS 233 HE2 -1.28 -0.05 0.03 -0.04 2.99 1.65 2nzwA1 LYS 233 HE3 -0.48 -0.09 0.10 -0.04 2.99 2.48 2nzwA1 PHE 234 H 0.04 0.38 0.15 -0.55 8.34 8.35 2nzwA1 PHE 234 HA -0.02 0.20 1.01 -0.75 4.62 5.06 2nzwA1 PHE 234 HB2 -0.43 -0.08 -0.06 -0.04 3.15 2.54 2nzwA1 PHE 234 HB3 -0.14 -0.05 -0.03 -0.04 3.06 2.80 2nzwA1 PHE 234 HD2 -0.25 0.11 -0.07 -0.04 7.28 7.03 2nzwA1 PHE 234 HE2 0.05 -0.02 -0.07 -0.04 7.38 7.29 2nzwA1 PHE 234 HZ 0.23 -0.05 -0.29 -0.04 7.32 7.17 2nzwA1 ASN 235 H 0.11 0.69 0.16 -0.55 8.53 8.94 2nzwA1 ASN 235 HA -0.01 0.16 0.95 -0.75 4.76 5.11 2nzwA1 ASN 235 HB2 -0.00 0.14 -0.19 -0.04 2.88 2.78 2nzwA1 ASN 235 HB3 0.00 -0.00 -0.12 -0.04 2.79 2.63 2nzwA1 ASN 235 HD21 0.04 -0.11 -0.19 -0.04 7.03 6.73 2nzwA1 ASN 235 HD22 -0.01 0.03 -0.13 -0.04 7.74 7.59 2nzwA1 LEU 236 H 0.06 0.67 0.19 -0.55 8.37 8.76 2nzwA1 LEU 236 HA 0.10 0.07 0.60 -0.75 4.35 4.37 2nzwA1 LEU 236 HB2 0.03 0.08 0.06 -0.04 1.64 1.76 2nzwA1 LEU 236 HB3 0.38 -0.07 0.24 -0.04 1.64 2.16 2nzwA1 LEU 236 HG 0.11 -0.12 -0.17 -0.04 1.64 1.41 2nzwA1 LEU 236 HD13 -0.07 0.02 -0.04 -0.04 0.93 0.80 2nzwA1 LEU 236 HD23 -0.42 0.00 -0.09 -0.04 0.89 0.34 2nzwA1 CYS 237 H 0.16 0.59 0.28 -0.55 8.50 8.98 2nzwA1 CYS 237 HA 0.12 0.11 0.67 -0.75 4.58 4.72 2nzwA1 CYS 237 HB2 0.06 0.14 -0.07 -0.04 2.97 3.06 2nzwA1 CYS 237 HB3 0.10 -0.07 -0.01 -0.04 2.97 2.95 2nzwA1 PHE 238 H 0.33 0.23 -0.07 -0.55 8.34 8.29 2nzwA1 PHE 238 HA -0.06 0.12 0.94 -0.75 4.62 4.88 2nzwA1 PHE 238 HB2 0.06 -0.02 0.05 -0.04 3.15 3.20 2nzwA1 PHE 238 HB3 0.10 0.11 -0.07 -0.04 3.06 3.16 2nzwA1 PHE 238 HD2 -0.30 -0.03 -0.21 -0.04 7.28 6.70 2nzwA1 PHE 238 HE2 -1.13 0.03 -0.25 -0.04 7.38 5.99 2nzwA1 PHE 238 HZ -1.97 0.00 -0.14 -0.04 7.32 5.17 2nzwA1 GLU 239 H -0.05 0.65 0.41 -0.55 8.60 9.06 2nzwA1 GLU 239 HA 0.08 -0.01 0.56 -0.75 4.29 4.17 2nzwA1 GLU 239 HB2 0.04 0.12 0.16 -0.04 2.09 2.37 2nzwA1 GLU 239 HB3 0.08 -0.09 0.24 -0.04 1.99 2.19 2nzwA1 GLU 239 HG2 -0.29 0.16 0.22 -0.04 2.34 2.39 2nzwA1 GLU 239 HG3 -0.10 -0.08 0.25 -0.04 2.34 2.37 2nzwA1 ASN 240 H 0.16 0.06 0.22 -0.55 8.53 8.41 2nzwA1 ASN 240 HA 0.18 0.13 0.45 -0.75 4.76 4.76 2nzwA1 ASN 240 HB2 0.15 -0.04 0.14 -0.04 2.88 3.08 2nzwA1 ASN 240 HB3 0.11 0.04 0.09 -0.04 2.79 3.00 2nzwA1 ASN 240 HD21 0.06 0.00 0.08 -0.04 7.03 7.13 2nzwA1 ASN 240 HD22 0.11 -0.04 0.12 -0.04 7.74 7.89 2nzwA1 THR 241 H 0.21 0.16 -0.06 -0.55 8.28 8.04 2nzwA1 THR 241 HA 0.24 0.15 0.60 -0.75 4.39 4.62 2nzwA1 THR 241 HB 0.05 0.05 0.09 -0.04 4.32 4.47 2nzwA1 THR 241 HG23 0.08 -0.01 -0.15 -0.04 1.22 1.11 2nzwA1 GLN 242 H 0.12 0.17 0.13 -0.55 8.47 8.34 2nzwA1 GLN 242 HA -0.22 0.11 0.77 -0.75 4.36 4.27 2nzwA1 GLN 242 HB2 -0.34 0.00 0.05 -0.04 2.15 1.82 2nzwA1 GLN 242 HB3 0.05 -0.01 0.14 -0.04 2.02 2.15 2nzwA1 GLN 242 HG2 -0.05 -0.06 -0.21 -0.04 2.40 2.04 2nzwA1 GLN 242 HG3 -0.34 0.10 0.05 -0.04 2.39 2.16 2nzwA1 GLN 242 HE21 0.13 0.03 -0.00 -0.04 6.97 7.09 2nzwA1 GLN 242 HE22 0.10 -0.02 -0.02 -0.04 7.69 7.71 2nzwA1 GLY 243 H -0.11 0.28 0.07 -0.55 8.43 8.13 2nzwA1 GLY 243 HA2 0.12 0.13 0.51 -0.51 4.01 4.27 2nzwA1 GLY 243 HA3 -0.03 0.06 0.24 -0.51 4.01 3.77 2nzwA1 TYR 244 H 0.45 0.24 0.11 -0.55 8.29 8.54 2nzwA1 TYR 244 HA 0.05 -0.07 0.62 -0.75 4.56 4.41 2nzwA1 TYR 244 HB2 0.10 0.03 0.20 -0.04 3.06 3.35 2nzwA1 TYR 244 HB3 0.08 0.08 0.02 -0.04 2.98 3.12 2nzwA1 TYR 244 HD2 0.02 -0.01 0.02 -0.04 7.15 7.14 2nzwA1 TYR 244 HE2 -0.02 0.06 -0.03 -0.04 6.85 6.82 2nzwA1 GLY 245 H 0.11 -0.01 0.19 -0.55 8.43 8.18 2nzwA1 GLY 245 HA2 0.24 0.00 0.31 -0.51 4.01 4.05 2nzwA1 GLY 245 HA3 0.39 0.44 0.70 -0.51 4.01 5.03 2nzwA1 TYR 246 H 0.22 0.48 -0.40 -0.55 8.29 8.03 2nzwA1 TYR 246 HA -0.07 0.14 0.48 -0.75 4.56 4.35 2nzwA1 TYR 246 HB2 -0.93 -0.01 -0.15 -0.04 3.06 1.93 2nzwA1 TYR 246 HB3 -0.26 -0.02 0.14 -0.04 2.98 2.79 2nzwA1 TYR 246 HD2 -0.58 0.05 -0.07 -0.04 7.15 6.51 2nzwA1 TYR 246 HE2 -0.06 0.06 -0.14 -0.04 6.85 6.67 2nzwA1 VAL 247 H 0.11 0.50 0.18 -0.55 8.24 8.48 2nzwA1 VAL 247 HA 0.10 0.06 0.84 -0.75 4.13 4.38 2nzwA1 VAL 247 HB 0.46 0.02 0.19 -0.04 2.12 2.75 2nzwA1 VAL 247 HG13 0.20 0.04 -0.07 -0.04 0.97 1.10 2nzwA1 VAL 247 HG23 0.15 0.00 -0.13 -0.04 0.95 0.92 2nzwA1 THR 248 H -0.05 0.13 0.12 -0.55 8.28 7.94 2nzwA1 THR 248 HA -0.07 0.15 0.60 -0.75 4.39 4.31 2nzwA1 THR 248 HB -0.08 -0.04 0.20 -0.04 4.32 4.37 2nzwA1 THR 248 HG23 -0.56 0.05 -0.05 -0.04 1.22 0.63 2nzwA1 GLU 249 H 0.02 0.20 0.08 -0.55 8.60 8.35 2nzwA1 GLU 249 HA 0.10 0.14 0.53 -0.75 4.29 4.31 2nzwA1 GLU 249 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 2nzwA1 GLU 249 HB3 0.06 0.08 0.07 -0.04 1.99 2.16 2nzwA1 GLU 249 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 2nzwA1 GLU 249 HG3 0.00 0.09 -0.02 -0.04 2.34 2.37 2nzwA1 LYS 250 H 0.02 -0.00 -0.32 -0.55 8.42 7.56 2nzwA1 LYS 250 HA 0.01 0.10 0.21 -0.75 4.32 3.88 2nzwA1 LYS 250 HB2 0.05 -0.08 -0.04 -0.04 1.87 1.77 2nzwA1 LYS 250 HB3 0.03 0.12 -0.14 -0.04 1.79 1.76 2nzwA1 LYS 250 HG2 0.02 0.08 -0.00 -0.04 1.46 1.52 2nzwA1 LYS 250 HG3 0.02 -0.14 0.02 -0.04 1.46 1.32 2nzwA1 LYS 250 HD2 0.04 -0.08 -0.23 -0.04 1.69 1.38 2nzwA1 LYS 250 HD3 0.06 0.10 -0.13 -0.04 1.68 1.67 2nzwA1 LYS 250 HE2 0.05 -0.19 0.08 -0.04 2.99 2.90 2nzwA1 LYS 250 HE3 0.08 0.30 0.11 -0.04 2.99 3.44 2nzwA1 ILE 251 H -0.02 0.12 -0.24 -0.55 8.25 7.56 2nzwA1 ILE 251 HA -0.21 0.13 0.36 -0.75 4.18 3.70 2nzwA1 ILE 251 HB -0.23 -0.08 0.02 -0.04 1.89 1.56 2nzwA1 ILE 251 HG12 -1.03 0.08 -0.02 -0.04 1.49 0.48 2nzwA1 ILE 251 HG13 -0.54 0.00 0.00 -0.04 1.21 0.64 2nzwA1 ILE 251 HG23 -0.56 0.04 -0.14 -0.04 0.93 0.23 2nzwA1 ILE 251 HD13 -1.27 0.01 -0.11 -0.04 0.88 -0.53 2nzwA1 ILE 252 H -0.03 0.12 -0.40 -0.55 8.25 7.38 2nzwA1 ILE 252 HA 0.17 0.12 0.31 -0.75 4.18 4.02 2nzwA1 ILE 252 HB 0.05 0.09 0.06 -0.04 1.89 2.05 2nzwA1 ILE 252 HG12 0.13 -0.06 0.04 -0.04 1.49 1.56 2nzwA1 ILE 252 HG13 0.22 0.05 0.08 -0.04 1.21 1.52 2nzwA1 ILE 252 HG23 0.14 0.00 -0.18 -0.04 0.93 0.85 2nzwA1 ILE 252 HD13 0.20 0.01 -0.08 -0.04 0.88 0.97 2nzwA1 ASP 253 H -0.00 0.33 -0.22 -0.55 8.40 7.96 2nzwA1 ASP 253 HA 0.03 0.03 0.39 -0.75 4.63 4.33 2nzwA1 ASP 253 HB2 0.01 0.18 0.07 -0.04 2.71 2.92 2nzwA1 ASP 253 HB3 0.04 -0.02 -0.12 -0.04 2.70 2.56 2nzwA1 ALA 254 H -0.06 0.31 -0.25 -0.55 8.40 7.85 2nzwA1 ALA 254 HA -0.01 0.03 0.29 -0.75 4.34 3.91 2nzwA1 ALA 254 HB3 -0.17 0.03 -0.05 -0.04 1.41 1.18 2nzwA1 TYR 255 H -0.07 0.37 -0.12 -0.55 8.29 7.91 2nzwA1 TYR 255 HA 0.04 0.24 0.34 -0.75 4.56 4.43 2nzwA1 TYR 255 HB2 0.13 -0.04 0.14 -0.04 3.06 3.25 2nzwA1 TYR 255 HB3 0.26 -0.02 -0.06 -0.04 2.98 3.13 2nzwA1 TYR 255 HD2 -0.14 0.02 -0.07 -0.04 7.15 6.92 2nzwA1 TYR 255 HE2 -0.62 0.04 -0.06 -0.04 6.85 6.17 2nzwA1 PHE 256 H 0.22 0.48 -0.25 -0.55 8.34 8.24 2nzwA1 PHE 256 HA -0.77 -0.02 0.37 -0.75 4.62 3.44 2nzwA1 PHE 256 HB2 -0.49 0.04 0.09 -0.04 3.15 2.75 2nzwA1 PHE 256 HB3 -0.18 0.05 0.07 -0.04 3.06 2.96 2nzwA1 PHE 256 HD2 -1.51 -0.01 -0.10 -0.04 7.28 5.61 2nzwA1 PHE 256 HE2 -0.15 -0.02 -0.09 -0.04 7.38 7.08 2nzwA1 PHE 256 HZ 0.06 0.01 -0.09 -0.04 7.32 7.26 2nzwA1 SER 257 H 0.12 0.42 -0.39 -0.55 8.46 8.06 2nzwA1 SER 257 HA 0.01 0.04 0.64 -0.75 4.49 4.43 2nzwA1 SER 257 HB2 0.07 0.09 -0.06 -0.04 3.95 4.02 2nzwA1 SER 257 HB3 0.07 -0.03 -0.09 -0.04 3.93 3.85 2nzwA1 HIS 258 H 0.17 0.31 -0.55 -0.55 8.41 7.79 2nzwA1 HIS 258 HA 0.09 0.10 0.33 -0.75 4.63 4.40 2nzwA1 HIS 258 HB2 0.05 -0.11 -0.29 -0.04 3.26 2.87 2nzwA1 HIS 258 HB3 0.02 0.15 -0.02 -0.04 3.20 3.30 2nzwA1 HIS 258 HD2 0.03 -0.02 0.03 -0.04 6.97 6.96 2nzwA1 HIS 258 HE1 0.23 -0.04 0.07 -0.04 7.75 7.96 2nzwA1 THR 259 H 0.02 0.36 -0.15 -0.55 8.28 7.96 2nzwA1 THR 259 HA -0.08 0.25 0.72 -0.75 4.39 4.52 2nzwA1 THR 259 HB 0.02 0.25 -0.25 -0.04 4.32 4.30 2nzwA1 THR 259 HG23 0.00 -0.07 -0.30 -0.04 1.22 0.81 2nzwA1 ILE 260 H -0.14 0.61 0.24 -0.55 8.25 8.42 2nzwA1 ILE 260 HA -0.06 0.27 0.66 -0.75 4.18 4.29 2nzwA1 ILE 260 HB -0.06 -0.04 0.17 -0.04 1.89 1.92 2nzwA1 ILE 260 HG12 -0.28 0.10 -0.11 -0.04 1.49 1.15 2nzwA1 ILE 260 HG13 -0.49 0.13 0.06 -0.04 1.21 0.86 2nzwA1 ILE 260 HG23 0.17 0.00 -0.17 -0.04 0.93 0.88 2nzwA1 ILE 260 HD13 -0.53 0.00 -0.01 -0.04 0.88 0.29 2nzwA1 PRO 261 HA 0.02 0.12 0.64 -0.51 4.44 4.71 2nzwA1 PRO 261 HB2 -0.12 -0.11 -0.04 -0.04 2.28 1.98 2nzwA1 PRO 261 HB3 -0.17 -0.09 0.03 -0.04 2.02 1.75 2nzwA1 PRO 261 HG2 -0.99 0.01 0.04 -0.04 2.03 1.05 2nzwA1 PRO 261 HG3 -0.54 0.01 0.00 -0.04 2.03 1.46 2nzwA1 PRO 261 HD2 0.00 0.15 0.31 -0.04 3.68 4.10 2nzwA1 PRO 261 HD3 -0.15 0.44 0.32 -0.04 3.65 4.22 2nzwA1 ILE 262 H 0.11 0.67 0.33 -0.55 8.25 8.81 2nzwA1 ILE 262 HA 0.19 0.13 0.86 -0.75 4.18 4.60 2nzwA1 ILE 262 HB 0.10 -0.09 0.19 -0.04 1.89 2.05 2nzwA1 ILE 262 HG12 0.06 0.01 -0.06 -0.04 1.49 1.45 2nzwA1 ILE 262 HG13 0.16 0.11 -0.25 -0.04 1.21 1.19 2nzwA1 ILE 262 HG23 0.13 -0.02 -0.12 -0.04 0.93 0.88 2nzwA1 ILE 262 HD13 -0.25 -0.01 -0.16 -0.04 0.88 0.43 2nzwA1 TYR 263 H 0.33 0.69 0.13 -0.55 8.29 8.89 2nzwA1 TYR 263 HA -0.03 0.37 0.83 -0.75 4.56 4.97 2nzwA1 TYR 263 HB2 -0.06 0.06 -0.10 -0.04 3.06 2.91 2nzwA1 TYR 263 HB3 0.27 -0.04 0.02 -0.04 2.98 3.20 2nzwA1 TYR 263 HD2 -0.03 0.00 -0.18 -0.04 7.15 6.90 2nzwA1 TYR 263 HE2 -0.08 -0.07 -0.05 -0.04 6.85 6.62 2nzwA1 TRP 264 H -1.05 0.48 0.30 -0.55 7.97 7.15 2nzwA1 TRP 264 HA -0.75 0.06 0.56 -0.75 4.62 3.74 2nzwA1 TRP 264 HB2 -1.80 0.11 -0.21 -0.04 3.23 1.29 2nzwA1 TRP 264 HB3 -2.67 -0.04 0.01 -0.04 3.23 0.49 2nzwA1 TRP 264 HD1 -0.67 0.06 -0.13 -0.04 7.22 6.43 2nzwA1 TRP 264 HE1 0.14 0.05 -0.09 -0.04 10.20 10.26 2nzwA1 TRP 264 HE3 -0.32 -0.06 -0.23 -0.04 7.59 6.95 2nzwA1 TRP 264 HZ2 0.15 0.03 -0.05 -0.04 7.44 7.52 2nzwA1 TRP 264 HZ3 0.06 0.10 -0.26 -0.04 7.13 6.98 2nzwA1 TRP 264 HH2 0.09 -0.04 -0.08 -0.04 7.19 7.12 2nzwA1 GLY 265 H -0.31 0.21 -0.18 -0.55 8.43 7.60 2nzwA1 GLY 265 HA2 -0.86 0.09 0.38 -0.51 4.01 3.11 2nzwA1 GLY 265 HA3 -0.42 0.04 0.53 -0.51 4.01 3.66 2nzwA1 SER 266 H 0.15 0.17 0.08 -0.55 8.46 8.31 2nzwA1 SER 266 HA -0.31 0.26 0.72 -0.75 4.49 4.40 2nzwA1 SER 266 HB2 0.04 0.12 -0.03 -0.04 3.95 4.04 2nzwA1 SER 266 HB3 0.08 0.03 0.06 -0.04 3.93 4.05 2nzwA1 PRO 267 HA -1.15 0.09 0.44 -0.51 4.44 3.31 2nzwA1 PRO 267 HB2 -0.69 0.03 0.02 -0.04 2.28 1.59 2nzwA1 PRO 267 HB3 -0.42 0.12 0.12 -0.04 2.02 1.80 2nzwA1 PRO 267 HG2 -0.72 0.06 0.05 -0.04 2.03 1.39 2nzwA1 PRO 267 HG3 -0.81 0.07 0.04 -0.04 2.03 1.29 2nzwA1 PRO 267 HD2 -1.41 -0.00 0.11 -0.04 3.68 2.34 2nzwA1 PRO 267 HD3 -0.71 0.37 0.32 -0.04 3.65 3.60 2nzwA1 SER 268 H -0.26 -0.07 -0.55 -0.55 8.46 7.04 2nzwA1 SER 268 HA -0.04 0.33 0.91 -0.75 4.49 4.94 2nzwA1 SER 268 HB2 0.00 0.07 0.14 -0.04 3.95 4.12 2nzwA1 SER 268 HB3 0.12 0.08 -0.03 -0.04 3.93 4.05 2nzwA1 VAL 269 H -0.04 0.49 -0.24 -0.55 8.24 7.90 2nzwA1 VAL 269 HA -0.02 -0.00 0.39 -0.75 4.13 3.74 2nzwA1 VAL 269 HB -0.16 -0.06 0.10 -0.04 2.12 1.97 2nzwA1 VAL 269 HG13 0.23 0.04 -0.07 -0.04 0.97 1.13 2nzwA1 VAL 269 HG23 -0.59 0.02 -0.09 -0.04 0.95 0.25 2nzwA1 ALA 270 H 0.07 0.10 -0.36 -0.55 8.40 7.66 2nzwA1 ALA 270 HA 0.18 0.28 0.35 -0.75 4.34 4.40 2nzwA1 ALA 270 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 2nzwA1 LYS 271 H -0.10 0.59 -0.40 -0.55 8.42 7.95 2nzwA1 LYS 271 HA -0.17 0.12 0.56 -0.75 4.32 4.07 2nzwA1 LYS 271 HB2 -0.49 0.01 0.08 -0.04 1.87 1.42 2nzwA1 LYS 271 HB3 -1.36 -0.05 0.02 -0.04 1.79 0.35 2nzwA1 LYS 271 HG2 -0.21 0.01 0.01 -0.04 1.46 1.23 2nzwA1 LYS 271 HG3 -0.15 -0.02 0.05 -0.04 1.46 1.30 2nzwA1 LYS 271 HD2 -0.21 -0.04 0.02 -0.04 1.69 1.42 2nzwA1 LYS 271 HD3 -0.36 0.00 0.00 -0.04 1.68 1.28 2nzwA1 LYS 271 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 2nzwA1 LYS 271 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 2nzwA1 ASP 272 H -0.13 0.24 -0.04 -0.55 8.40 7.92 2nzwA1 ASP 272 HA -0.13 -0.02 0.66 -0.75 4.63 4.38 2nzwA1 ASP 272 HB2 -0.12 0.05 0.16 -0.04 2.71 2.76 2nzwA1 ASP 272 HB3 -0.81 -0.03 -0.00 -0.04 2.70 1.82 2nzwA1 PHE 273 H -0.02 0.53 0.06 -0.55 8.34 8.35 2nzwA1 PHE 273 HA -0.10 0.15 0.86 -0.75 4.62 4.78 2nzwA1 PHE 273 HB2 -0.17 -0.13 -0.09 -0.04 3.15 2.71 2nzwA1 PHE 273 HB3 0.04 0.24 -0.00 -0.04 3.06 3.29 2nzwA1 PHE 273 HD2 -0.29 0.04 -0.13 -0.04 7.28 6.86 2nzwA1 PHE 273 HE2 -0.40 -0.06 -0.09 -0.04 7.38 6.78 2nzwA1 PHE 273 HZ -0.88 -0.08 -0.10 -0.04 7.32 6.21 2nzwA1 ASN 274 H 0.10 0.62 0.14 -0.55 8.53 8.84 2nzwA1 ASN 274 HA 0.05 0.03 0.47 -0.75 4.76 4.55 2nzwA1 ASN 274 HB2 -0.02 0.04 -0.54 -0.04 2.88 2.32 2nzwA1 ASN 274 HB3 0.08 0.30 -0.08 -0.04 2.79 3.05 2nzwA1 ASN 274 HD21 0.02 -0.10 -0.05 -0.04 7.03 6.85 2nzwA1 ASN 274 HD22 0.01 0.48 -0.00 -0.04 7.74 8.18 2nzwA1 PRO 275 HA -0.72 0.07 0.43 -0.51 4.44 3.71 2nzwA1 PRO 275 HB2 -0.21 0.02 0.10 -0.04 2.28 2.15 2nzwA1 PRO 275 HB3 -0.16 -0.07 0.14 -0.04 2.02 1.89 2nzwA1 PRO 275 HG2 -0.07 0.03 0.04 -0.04 2.03 1.99 2nzwA1 PRO 275 HG3 -0.04 0.01 0.12 -0.04 2.03 2.08 2nzwA1 PRO 275 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 2nzwA1 PRO 275 HD3 0.04 0.36 0.37 -0.04 3.65 4.39 2nzwA1 LYS 276 H -0.01 0.09 -0.47 -0.55 8.42 7.48 2nzwA1 LYS 276 HA -0.02 0.10 0.62 -0.75 4.32 4.27 2nzwA1 LYS 276 HB2 0.01 0.01 0.01 -0.04 1.87 1.86 2nzwA1 LYS 276 HB3 0.03 0.05 0.07 -0.04 1.79 1.90 2nzwA1 LYS 276 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 2nzwA1 LYS 276 HG3 -0.03 -0.07 -0.08 -0.04 1.46 1.24 2nzwA1 LYS 276 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 2nzwA1 LYS 276 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2nzwA1 LYS 276 HE2 0.02 0.04 -0.00 -0.04 2.99 3.00 2nzwA1 LYS 276 HE3 0.02 0.02 0.00 -0.04 2.99 2.98 2nzwA1 SER 277 H 0.09 0.41 -0.27 -0.55 8.46 8.14 2nzwA1 SER 277 HA 0.12 0.32 0.83 -0.75 4.49 5.01 2nzwA1 SER 277 HB2 0.27 0.12 -0.03 -0.04 3.95 4.27 2nzwA1 SER 277 HB3 0.14 -0.03 -0.23 -0.04 3.93 3.76 2nzwA1 PHE 278 H -0.11 0.31 -0.27 -0.55 8.34 7.72 2nzwA1 PHE 278 HA 0.07 0.16 0.48 -0.75 4.62 4.58 2nzwA1 PHE 278 HB2 -0.00 0.06 0.06 -0.04 3.15 3.23 2nzwA1 PHE 278 HB3 -0.04 0.22 -0.26 -0.04 3.06 2.95 2nzwA1 PHE 278 HD2 0.13 0.10 -0.46 -0.04 7.28 7.00 2nzwA1 PHE 278 HE2 0.08 -0.04 -0.47 -0.04 7.38 6.91 2nzwA1 PHE 278 HZ -0.02 -0.11 -0.29 -0.04 7.32 6.86 2nzwA1 VAL 279 H 0.30 0.65 0.20 -0.55 8.24 8.83 2nzwA1 VAL 279 HA 0.26 0.16 0.71 -0.75 4.13 4.50 2nzwA1 VAL 279 HB 0.22 -0.07 0.27 -0.04 2.12 2.49 2nzwA1 VAL 279 HG13 0.28 -0.02 -0.17 -0.04 0.97 1.01 2nzwA1 VAL 279 HG23 0.24 0.04 -0.08 -0.04 0.95 1.10 2nzwA1 ASN 280 H -0.06 0.40 0.09 -0.55 8.53 8.42 2nzwA1 ASN 280 HA 0.42 0.07 0.65 -0.75 4.76 5.14 2nzwA1 ASN 280 HB2 -0.48 0.15 0.07 -0.04 2.88 2.59 2nzwA1 ASN 280 HB3 -0.08 0.04 0.25 -0.04 2.79 2.96 2nzwA1 ASN 280 HD21 0.15 -0.07 -0.03 -0.04 7.03 7.04 2nzwA1 ASN 280 HD22 0.00 0.13 0.02 -0.04 7.74 7.86 2nzwA1 VAL 281 H 0.15 0.64 0.19 -0.55 8.24 8.68 2nzwA1 VAL 281 HA 0.32 0.04 0.20 -0.75 4.13 3.93 2nzwA1 VAL 281 HB -0.21 0.12 0.11 -0.04 2.12 2.10 2nzwA1 VAL 281 HG13 -0.05 -0.03 -0.11 -0.04 0.97 0.75 2nzwA1 VAL 281 HG23 -0.25 0.01 -0.13 -0.04 0.95 0.54 2nzwA1 HIS 282 H 0.14 -0.01 -0.64 -0.55 8.41 7.35 2nzwA1 HIS 282 HA 0.20 0.14 0.57 -0.75 4.63 4.78 2nzwA1 HIS 282 HB2 0.06 -0.00 0.01 -0.04 3.26 3.29 2nzwA1 HIS 282 HB3 0.03 0.06 0.09 -0.04 3.20 3.34 2nzwA1 HIS 282 HD2 0.07 0.05 -0.17 -0.04 6.97 6.88 2nzwA1 HIS 282 HE1 -0.97 0.06 -0.09 -0.04 7.75 6.71 2nzwA1 ASP 283 H 0.08 0.65 -0.08 -0.55 8.40 8.49 2nzwA1 ASP 283 HA -0.10 0.10 0.54 -0.75 4.63 4.42 2nzwA1 ASP 283 HB2 -0.37 0.11 0.15 -0.04 2.71 2.55 2nzwA1 ASP 283 HB3 -0.39 -0.02 0.21 -0.04 2.70 2.46 2nzwA1 PHE 284 H 0.15 0.28 -0.81 -0.55 8.34 7.41 2nzwA1 PHE 284 HA 0.04 0.14 0.80 -0.75 4.62 4.85 2nzwA1 PHE 284 HB2 0.15 0.14 -0.04 -0.04 3.15 3.35 2nzwA1 PHE 284 HB3 0.11 -0.14 -0.00 -0.04 3.06 2.99 2nzwA1 PHE 284 HD2 0.05 -0.03 -0.15 -0.04 7.28 7.10 2nzwA1 PHE 284 HE2 -0.07 -0.02 -0.13 -0.04 7.38 7.13 2nzwA1 PHE 284 HZ -0.53 0.03 -0.05 -0.04 7.32 6.74 2nzwA1 LYS 285 H 0.18 0.12 0.12 -0.55 8.42 8.29 2nzwA1 LYS 285 HA 0.12 0.18 0.47 -0.75 4.32 4.34 2nzwA1 LYS 285 HB2 0.07 0.00 0.10 -0.04 1.87 1.99 2nzwA1 LYS 285 HB3 0.07 0.04 0.08 -0.04 1.79 1.94 2nzwA1 LYS 285 HG2 0.09 0.02 0.10 -0.04 1.46 1.63 2nzwA1 LYS 285 HG3 0.11 -0.07 0.01 -0.04 1.46 1.46 2nzwA1 LYS 285 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.68 2nzwA1 LYS 285 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 2nzwA1 LYS 285 HE2 0.06 0.03 0.01 -0.04 2.99 3.05 2nzwA1 LYS 285 HE3 0.06 -0.05 -0.01 -0.04 2.99 2.95 2nzwA1 ASN 286 H 0.24 0.13 -0.13 -0.55 8.53 8.23 2nzwA1 ASN 286 HA 0.09 0.24 0.59 -0.75 4.76 4.93 2nzwA1 ASN 286 HB2 0.04 -0.16 0.12 -0.04 2.88 2.84 2nzwA1 ASN 286 HB3 0.03 0.20 0.00 -0.04 2.79 2.99 2nzwA1 ASN 286 HD21 0.06 0.05 -0.07 -0.04 7.03 7.03 2nzwA1 ASN 286 HD22 0.05 0.12 -0.15 -0.04 7.74 7.72 2nzwA1 PHE 287 H 0.10 0.20 0.13 -0.55 8.34 8.21 2nzwA1 PHE 287 HA 0.21 0.15 0.46 -0.75 4.62 4.68 2nzwA1 PHE 287 HB2 0.05 -0.05 0.13 -0.04 3.15 3.24 2nzwA1 PHE 287 HB3 0.08 0.09 -0.05 -0.04 3.06 3.14 2nzwA1 PHE 287 HD2 0.14 0.00 -0.18 -0.04 7.28 7.20 2nzwA1 PHE 287 HE2 0.04 0.07 -0.04 -0.04 7.38 7.41 2nzwA1 PHE 287 HZ -0.30 -0.05 -0.06 -0.04 7.32 6.87 2nzwA1 ASP 288 H 0.15 0.10 -0.01 -0.55 8.40 8.09 2nzwA1 ASP 288 HA 0.01 0.14 0.34 -0.75 4.63 4.37 2nzwA1 ASP 288 HB2 0.04 -0.00 0.10 -0.04 2.71 2.81 2nzwA1 ASP 288 HB3 0.05 -0.09 0.01 -0.04 2.70 2.63 2nzwA1 GLU 289 H 0.09 0.02 -0.46 -0.55 8.60 7.71 2nzwA1 GLU 289 HA 0.03 0.09 0.39 -0.75 4.29 4.05 2nzwA1 GLU 289 HB2 0.11 -0.02 0.04 -0.04 2.09 2.18 2nzwA1 GLU 289 HB3 0.18 0.02 0.03 -0.04 1.99 2.19 2nzwA1 GLU 289 HG2 0.42 0.06 -0.16 -0.04 2.34 2.61 2nzwA1 GLU 289 HG3 0.14 0.03 0.04 -0.04 2.34 2.51 2nzwA1 ALA 290 H -0.02 0.34 -0.14 -0.55 8.40 8.03 2nzwA1 ALA 290 HA -1.31 0.04 0.48 -0.75 4.34 2.80 2nzwA1 ALA 290 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 2nzwA1 ILE 291 H -0.06 0.72 -0.06 -0.55 8.25 8.30 2nzwA1 ILE 291 HA -0.14 0.03 0.35 -0.75 4.18 3.67 2nzwA1 ILE 291 HB -0.10 0.18 0.10 -0.04 1.89 2.03 2nzwA1 ILE 291 HG12 -0.32 -0.06 -0.12 -0.04 1.49 0.95 2nzwA1 ILE 291 HG13 -0.25 -0.06 -0.14 -0.04 1.21 0.71 2nzwA1 ILE 291 HG23 -0.14 0.01 -0.14 -0.04 0.93 0.62 2nzwA1 ILE 291 HD13 -0.63 0.11 -0.29 -0.04 0.88 0.02 2nzwA1 ASP 292 H -0.06 0.32 -0.34 -0.55 8.40 7.77 2nzwA1 ASP 292 HA 0.00 0.05 0.42 -0.75 4.63 4.36 2nzwA1 ASP 292 HB2 0.01 0.23 0.16 -0.04 2.71 3.07 2nzwA1 ASP 292 HB3 0.05 -0.04 -0.02 -0.04 2.70 2.65 2nzwA1 TYR 293 H -0.04 0.35 -0.16 -0.55 8.29 7.88 2nzwA1 TYR 293 HA 0.02 0.05 0.57 -0.75 4.56 4.44 2nzwA1 TYR 293 HB2 -0.02 -0.01 0.11 -0.04 3.06 3.10 2nzwA1 TYR 293 HB3 -0.31 0.08 0.12 -0.04 2.98 2.83 2nzwA1 TYR 293 HD2 -0.01 -0.02 -0.02 -0.04 7.15 7.06 2nzwA1 TYR 293 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 2nzwA1 ILE 294 H -0.04 0.40 -0.32 -0.55 8.25 7.75 2nzwA1 ILE 294 HA -0.16 0.05 0.45 -0.75 4.18 3.77 2nzwA1 ILE 294 HB -0.11 0.12 0.15 -0.04 1.89 2.02 2nzwA1 ILE 294 HG12 -0.12 -0.01 -0.05 -0.04 1.49 1.27 2nzwA1 ILE 294 HG13 -0.01 0.06 -0.03 -0.04 1.21 1.19 2nzwA1 ILE 294 HG23 -0.47 -0.00 -0.19 -0.04 0.93 0.23 2nzwA1 ILE 294 HD13 0.07 -0.04 -0.12 -0.04 0.88 0.75 2nzwA1 LYS 295 H -0.02 0.64 -0.01 -0.55 8.42 8.48 2nzwA1 LYS 295 HA 0.03 0.04 0.37 -0.75 4.32 4.00 2nzwA1 LYS 295 HB2 -0.03 0.07 0.12 -0.04 1.87 1.99 2nzwA1 LYS 295 HB3 0.03 0.06 0.18 -0.04 1.79 2.02 2nzwA1 LYS 295 HG2 0.03 -0.01 -0.11 -0.04 1.46 1.32 2nzwA1 LYS 295 HG3 -0.03 0.02 0.04 -0.04 1.46 1.44 2nzwA1 LYS 295 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2nzwA1 LYS 295 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 2nzwA1 LYS 295 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.86 2nzwA1 LYS 295 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2nzwA1 TYR 296 H 0.14 0.50 -0.33 -0.55 8.29 8.06 2nzwA1 TYR 296 HA 0.06 -0.00 0.32 -0.75 4.56 4.19 2nzwA1 TYR 296 HB2 -0.03 0.00 0.11 -0.04 3.06 3.09 2nzwA1 TYR 296 HB3 -0.07 0.10 0.19 -0.04 2.98 3.16 2nzwA1 TYR 296 HD2 -0.22 0.05 -0.14 -0.04 7.15 6.80 2nzwA1 TYR 296 HE2 -0.15 -0.03 -0.02 -0.04 6.85 6.61 2nzwA1 LEU 297 H 0.07 0.60 -0.09 -0.55 8.37 8.40 2nzwA1 LEU 297 HA 0.20 -0.08 0.28 -0.75 4.35 3.99 2nzwA1 LEU 297 HB2 0.20 0.09 0.11 -0.04 1.64 2.01 2nzwA1 LEU 297 HB3 0.46 -0.01 -0.08 -0.04 1.64 1.97 2nzwA1 LEU 297 HG -0.73 0.08 0.04 -0.04 1.64 0.98 2nzwA1 LEU 297 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.84 2nzwA1 LEU 297 HD23 0.12 -0.02 -0.18 -0.04 0.89 0.77 2nzwA1 HIS 298 H 0.31 0.57 -0.41 -0.55 8.41 8.33 2nzwA1 HIS 298 HA 0.22 0.06 0.49 -0.75 4.63 4.65 2nzwA1 HIS 298 HB2 0.35 0.01 0.05 -0.04 3.26 3.64 2nzwA1 HIS 298 HB3 0.08 0.12 0.06 -0.04 3.20 3.41 2nzwA1 HIS 298 HD2 -0.28 -0.01 -0.05 -0.04 6.97 6.59 2nzwA1 HIS 298 HE1 0.15 0.10 0.04 -0.04 7.75 8.00 2nzwA1 THR 299 H 0.10 0.52 -0.29 -0.55 8.28 8.06 2nzwA1 THR 299 HA -0.18 0.19 0.99 -0.75 4.39 4.64 2nzwA1 THR 299 HB -0.17 -0.10 0.21 -0.04 4.32 4.21 2nzwA1 THR 299 HG23 -0.11 0.01 -0.09 -0.04 1.22 0.98 2nzwA1 HIS 300 H 0.05 0.37 -0.27 -0.55 8.41 8.01 2nzwA1 HIS 300 HA -0.14 0.14 0.80 -0.75 4.63 4.67 2nzwA1 HIS 300 HB2 -0.52 0.04 0.16 -0.04 3.26 2.90 2nzwA1 HIS 300 HB3 -0.23 -0.14 0.17 -0.04 3.20 2.95 2nzwA1 HIS 300 HD2 -0.18 -0.07 0.03 -0.04 6.97 6.72 2nzwA1 HIS 300 HE1 -0.15 -0.02 -0.03 -0.04 7.75 7.51 2nzwA1 LYS 301 H -0.04 0.26 -0.08 -0.55 8.42 8.01 2nzwA1 LYS 301 HA 0.09 0.16 0.30 -0.75 4.32 4.11 2nzwA1 LYS 301 HB2 0.04 0.04 0.07 -0.04 1.87 1.98 2nzwA1 LYS 301 HB3 -0.03 0.09 0.10 -0.04 1.79 1.90 2nzwA1 LYS 301 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.38 2nzwA1 LYS 301 HG3 0.04 0.01 -0.24 -0.04 1.46 1.23 2nzwA1 LYS 301 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 2nzwA1 LYS 301 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2nzwA1 LYS 301 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 2nzwA1 LYS 301 HE3 0.04 0.02 -0.07 -0.04 2.99 2.94 2nzwA1 ASN 302 H 0.08 0.05 -0.50 -0.55 8.53 7.62 2nzwA1 ASN 302 HA 0.10 0.14 0.58 -0.75 4.76 4.84 2nzwA1 ASN 302 HB2 0.11 -0.03 0.07 -0.04 2.88 2.99 2nzwA1 ASN 302 HB3 0.10 0.04 -0.03 -0.04 2.79 2.86 2nzwA1 ASN 302 HD21 0.04 0.03 -0.01 -0.04 7.03 7.04 2nzwA1 ASN 302 HD22 0.06 -0.00 0.00 -0.04 7.74 7.76 2nzwA1 ALA 303 H 0.16 0.29 0.11 -0.55 8.40 8.41 2nzwA1 ALA 303 HA 0.16 0.05 0.52 -0.75 4.34 4.32 2nzwA1 ALA 303 HB3 0.33 0.03 0.11 -0.04 1.41 1.83 2nzwA1 TYR 304 H 0.22 0.35 -0.18 -0.55 8.29 8.13 2nzwA1 TYR 304 HA 0.02 0.04 0.43 -0.75 4.56 4.30 2nzwA1 TYR 304 HB2 0.06 0.42 0.10 -0.04 3.06 3.59 2nzwA1 TYR 304 HB3 -0.00 -0.09 0.06 -0.04 2.98 2.90 2nzwA1 TYR 304 HD2 -0.13 -0.05 -0.16 -0.04 7.15 6.77 2nzwA1 TYR 304 HE2 -0.70 0.00 -0.11 -0.04 6.85 6.00 2nzwA1 LEU 305 H 0.12 0.50 -0.14 -0.55 8.37 8.30 2nzwA1 LEU 305 HA -0.41 0.09 0.44 -0.75 4.35 3.72 2nzwA1 LEU 305 HB2 0.12 0.04 0.14 -0.04 1.64 1.90 2nzwA1 LEU 305 HB3 0.20 -0.02 0.04 -0.04 1.64 1.81 2nzwA1 LEU 305 HG 0.18 0.08 0.10 -0.04 1.64 1.96 2nzwA1 LEU 305 HD13 0.17 -0.03 0.01 -0.04 0.93 1.04 2nzwA1 LEU 305 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 2nzwA1 ASP 306 H 0.03 0.27 -0.48 -0.55 8.40 7.68 2nzwA1 ASP 306 HA 0.11 -0.00 0.41 -0.75 4.63 4.39 2nzwA1 ASP 306 HB2 0.08 0.13 0.26 -0.04 2.71 3.15 2nzwA1 ASP 306 HB3 0.07 -0.03 0.00 -0.04 2.70 2.70 2nzwA1 MET 307 H -0.05 0.40 -0.09 -0.55 8.47 8.19 2nzwA1 MET 307 HA 0.01 0.20 0.47 -0.75 4.52 4.45 2nzwA1 MET 307 HB2 0.03 -0.05 0.10 -0.04 2.15 2.18 2nzwA1 MET 307 HB3 -0.16 0.07 0.09 -0.04 2.03 1.99 2nzwA1 MET 307 HG2 0.02 0.12 -0.42 -0.04 2.63 2.32 2nzwA1 MET 307 HG3 0.07 0.20 -0.24 -0.04 2.56 2.54 2nzwA1 MET 307 HE3 0.26 -0.02 -0.22 -0.04 2.10 2.07 2nzwA1 LEU 308 H -0.44 0.43 -0.12 -0.55 8.37 7.70 2nzwA1 LEU 308 HA -0.29 0.04 0.23 -0.75 4.35 3.57 2nzwA1 LEU 308 HB2 -0.81 -0.01 0.07 -0.04 1.64 0.84 2nzwA1 LEU 308 HB3 -0.91 -0.01 0.07 -0.04 1.64 0.75 2nzwA1 LEU 308 HG -0.74 0.00 -0.12 -0.04 1.64 0.74 2nzwA1 LEU 308 HD13 -0.54 0.03 -0.16 -0.04 0.93 0.21 2nzwA1 LEU 308 HD23 -0.43 -0.02 -0.01 -0.04 0.89 0.39 2nzwA1 TYR 309 H -0.14 0.22 -0.70 -0.55 8.29 7.11 2nzwA1 TYR 309 HA -0.01 0.16 0.79 -0.75 4.56 4.75 2nzwA1 TYR 309 HB2 -0.00 0.11 0.12 -0.04 3.06 3.25 2nzwA1 TYR 309 HB3 0.01 -0.16 0.11 -0.04 2.98 2.89 2nzwA1 TYR 309 HD2 0.03 0.04 -0.04 -0.04 7.15 7.13 2nzwA1 TYR 309 HE2 0.12 -0.05 0.01 -0.04 6.85 6.89 2nzwA1 GLU 310 H 0.05 0.40 -0.14 -0.55 8.60 8.37 2nzwA1 GLU 310 HA 0.05 -0.12 0.45 -0.75 4.29 3.91 2nzwA1 GLU 310 HB2 0.06 0.29 0.03 -0.04 2.09 2.42 2nzwA1 GLU 310 HB3 0.05 -0.04 -0.18 -0.04 1.99 1.78 2nzwA1 GLU 310 HG2 0.05 0.16 -0.06 -0.04 2.34 2.45 2nzwA1 GLU 310 HG3 0.04 -0.10 -0.25 -0.04 2.34 1.99 2nzwA1 ASN 311 H 0.00 -0.03 0.14 -0.55 8.53 8.09 2nzwA1 ASN 311 HA -0.05 0.15 0.50 -0.75 4.76 4.60 2nzwA1 ASN 311 HB2 -0.04 -0.02 0.13 -0.04 2.88 2.91 2nzwA1 ASN 311 HB3 -0.06 0.09 0.11 -0.04 2.79 2.88 2nzwA1 ASN 311 HD21 -0.12 -0.04 -0.02 -0.04 7.03 6.81 2nzwA1 ASN 311 HD22 -0.07 0.00 0.00 -0.04 7.74 7.63 2nzwA1 PRO 312 HA -0.16 0.13 0.47 -0.51 4.44 4.37 2nzwA1 PRO 312 HB2 -0.45 -0.13 0.06 -0.04 2.28 1.73 2nzwA1 PRO 312 HB3 -1.83 -0.04 0.08 -0.04 2.02 0.18 2nzwA1 PRO 312 HG2 -0.44 -0.10 0.13 -0.04 2.03 1.58 2nzwA1 PRO 312 HG3 -0.52 0.23 0.06 -0.04 2.03 1.76 2nzwA1 PRO 312 HD2 -0.21 -0.19 0.24 -0.04 3.68 3.48 2nzwA1 PRO 312 HD3 -0.12 0.50 0.35 -0.04 3.65 4.34 2nzwA1 LEU 313 H -0.19 0.07 -0.23 -0.55 8.37 7.48 2nzwA1 LEU 313 HA -0.18 0.09 0.84 -0.75 4.35 4.35 2nzwA1 LEU 313 HB2 -0.31 -0.06 0.02 -0.04 1.64 1.26 2nzwA1 LEU 313 HB3 -0.46 0.23 0.13 -0.04 1.64 1.50 2nzwA1 LEU 313 HG -0.27 -0.09 -0.03 -0.04 1.64 1.21 2nzwA1 LEU 313 HD13 -0.75 -0.00 -0.11 -0.04 0.93 0.02 2nzwA1 LEU 313 HD23 -0.39 0.03 0.03 -0.04 0.89 0.52 2nzwA1 ASN 314 H -0.38 0.17 0.10 -0.55 8.53 7.87 2nzwA1 ASN 314 HA -0.14 0.06 0.48 -0.75 4.76 4.41 2nzwA1 ASN 314 HB2 -0.68 0.02 -0.03 -0.04 2.88 2.15 2nzwA1 ASN 314 HB3 -0.11 0.01 0.04 -0.04 2.79 2.70 2nzwA1 ASN 314 HD21 -0.05 0.37 -0.38 -0.04 7.03 6.93 2nzwA1 ASN 314 HD22 -0.18 0.04 -0.27 -0.04 7.74 7.29 2nzwA1 THR 315 H -0.04 0.17 0.18 -0.55 8.28 8.04 2nzwA1 THR 315 HA -0.02 0.31 0.85 -0.75 4.39 4.79 2nzwA1 THR 315 HB 0.03 -0.16 -0.36 -0.04 4.32 3.79 2nzwA1 THR 315 HG23 -0.05 0.04 -0.41 -0.04 1.22 0.75 2nzwA1 LEU 316 H 0.19 0.71 0.03 -0.55 8.37 8.75 2nzwA1 LEU 316 HA 0.10 0.11 0.77 -0.75 4.35 4.58 2nzwA1 LEU 316 HB2 0.07 0.02 -0.05 -0.04 1.64 1.64 2nzwA1 LEU 316 HB3 0.04 0.05 0.13 -0.04 1.64 1.82 2nzwA1 LEU 316 HG 0.01 0.01 -0.19 -0.04 1.64 1.43 2nzwA1 LEU 316 HD13 0.02 -0.01 0.05 -0.04 0.93 0.94 2nzwA1 LEU 316 HD23 -0.08 -0.00 -0.02 -0.04 0.89 0.74 2nzwA1 ASP 317 H 0.04 0.16 0.03 -0.55 8.40 8.08 2nzwA1 ASP 317 HA 0.02 0.03 0.32 -0.75 4.63 4.25 2nzwA1 ASP 317 HB2 0.02 0.21 0.07 -0.04 2.71 2.97 2nzwA1 ASP 317 HB3 0.01 0.02 0.18 -0.04 2.70 2.86 2nzwA1 GLY 318 H 0.02 0.05 -0.18 -0.55 8.43 7.79 2nzwA1 GLY 318 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 2nzwA1 GLY 318 HA3 0.01 0.13 0.42 -0.51 4.01 4.06 2nzwA1 LYS 319 H 0.04 0.34 -0.69 -0.55 8.42 7.55 2nzwA1 LYS 319 HA 0.01 0.09 0.70 -0.75 4.32 4.37 2nzwA1 LYS 319 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 2nzwA1 LYS 319 HB3 0.05 0.04 0.11 -0.04 1.79 1.94 2nzwA1 LYS 319 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.40 2nzwA1 LYS 319 HG3 0.04 0.22 -0.07 -0.04 1.46 1.61 2nzwA1 LYS 319 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2nzwA1 LYS 319 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2nzwA1 LYS 319 HE2 -0.01 0.01 0.12 -0.04 2.99 3.08 2nzwA1 LYS 319 HE3 -0.00 0.02 0.08 -0.04 2.99 3.04 2nzwA1 ALA 320 H -0.03 0.12 0.17 -0.55 8.40 8.12 2nzwA1 ALA 320 HA -0.12 0.19 0.54 -0.75 4.34 4.20 2nzwA1 ALA 320 HB3 -0.15 -0.01 0.06 -0.04 1.41 1.27 2nzwA1 TYR 321 H -0.49 0.56 0.22 -0.55 8.29 8.03 2nzwA1 TYR 321 HA -0.11 0.14 0.67 -0.75 4.56 4.50 2nzwA1 TYR 321 HB2 0.02 -0.01 0.06 -0.04 3.06 3.09 2nzwA1 TYR 321 HB3 -0.02 0.07 -0.22 -0.04 2.98 2.77 2nzwA1 TYR 321 HD2 0.03 0.10 -0.57 -0.04 7.15 6.68 2nzwA1 TYR 321 HE2 0.08 0.00 -0.36 -0.04 6.85 6.53 2nzwA1 PHE 322 H 0.27 0.17 0.13 -0.55 8.34 8.36 2nzwA1 PHE 322 HA 0.02 0.16 0.80 -0.75 4.62 4.84 2nzwA1 PHE 322 HB2 0.11 0.06 0.12 -0.04 3.15 3.41 2nzwA1 PHE 322 HB3 0.14 -0.01 0.08 -0.04 3.06 3.23 2nzwA1 PHE 322 HD2 0.14 0.03 0.03 -0.04 7.28 7.45 2nzwA1 PHE 322 HE2 0.20 0.04 -0.25 -0.04 7.38 7.34 2nzwA1 PHE 322 HZ 0.29 0.00 -0.08 -0.04 7.32 7.49 2nzwA1 TYR 323 H 0.33 0.17 0.20 -0.55 8.29 8.44 2nzwA1 TYR 323 HA 0.31 0.06 0.42 -0.75 4.56 4.59 2nzwA1 TYR 323 HB2 0.09 0.27 0.09 -0.04 3.06 3.47 2nzwA1 TYR 323 HB3 0.14 -0.08 0.09 -0.04 2.98 3.08 2nzwA1 TYR 323 HD2 0.14 0.01 -0.01 -0.04 7.15 7.25 2nzwA1 TYR 323 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.85 2nzwA1 GLN 324 H -0.25 0.14 0.19 -0.55 8.47 8.00 2nzwA1 GLN 324 HA -0.25 0.02 0.32 -0.75 4.36 3.70 2nzwA1 GLN 324 HB2 -0.30 0.13 -0.03 -0.04 2.15 1.91 2nzwA1 GLN 324 HB3 -0.23 0.02 0.18 -0.04 2.02 1.94 2nzwA1 GLN 324 HG2 -0.56 0.02 0.04 -0.04 2.40 1.85 2nzwA1 GLN 324 HG3 -1.94 -0.09 -0.15 -0.04 2.39 0.17 2nzwA1 GLN 324 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2nzwA1 GLN 324 HE22 -0.18 0.05 -0.09 -0.04 7.69 7.43 2nzwA1 ASN 325 H 0.07 0.42 -0.25 -0.55 8.53 8.23 2nzwA1 ASN 325 HA 0.14 0.05 0.29 -0.75 4.76 4.48 2nzwA1 ASN 325 HB2 -0.02 0.10 -0.19 -0.04 2.88 2.72 2nzwA1 ASN 325 HB3 0.03 -0.02 0.15 -0.04 2.79 2.91 2nzwA1 ASN 325 HD21 -0.08 -0.00 -0.05 -0.04 7.03 6.85 2nzwA1 ASN 325 HD22 -0.05 0.01 -0.13 -0.04 7.74 7.53 2nzwA1 LEU 326 H 0.04 0.21 -0.37 -0.55 8.37 7.70 2nzwA1 LEU 326 HA -0.16 0.02 0.41 -0.75 4.35 3.87 2nzwA1 LEU 326 HB2 -0.15 0.11 0.09 -0.04 1.64 1.65 2nzwA1 LEU 326 HB3 -0.27 -0.09 0.05 -0.04 1.64 1.29 2nzwA1 LEU 326 HG -1.17 -0.02 -0.19 -0.04 1.64 0.22 2nzwA1 LEU 326 HD13 -0.30 0.02 0.10 -0.04 0.93 0.71 2nzwA1 LEU 326 HD23 -0.55 -0.02 0.01 -0.04 0.89 0.29 2nzwA1 SER 327 H -0.13 0.19 0.30 -0.55 8.46 8.28 2nzwA1 SER 327 HA 0.09 0.15 0.64 -0.75 4.49 4.62 2nzwA1 SER 327 HB2 0.07 0.19 0.29 -0.04 3.95 4.46 2nzwA1 SER 327 HB3 0.06 0.21 -0.27 -0.04 3.93 3.90 2nzwA1 PHE 328 H 0.32 0.91 0.35 -0.55 8.34 9.36 2nzwA1 PHE 328 HA 0.08 -0.00 0.43 -0.75 4.62 4.38 2nzwA1 PHE 328 HB2 0.03 0.14 0.09 -0.04 3.15 3.37 2nzwA1 PHE 328 HB3 0.01 0.02 -0.05 -0.04 3.06 2.99 2nzwA1 PHE 328 HD2 0.10 -0.03 -0.03 -0.04 7.28 7.28 2nzwA1 PHE 328 HE2 0.11 -0.01 -0.05 -0.04 7.38 7.39 2nzwA1 PHE 328 HZ 0.58 -0.02 -0.05 -0.04 7.32 7.79 2nzwA1 LYS 329 H 0.14 0.25 -0.10 -0.55 8.42 8.15 2nzwA1 LYS 329 HA 0.08 0.08 0.37 -0.75 4.32 4.10 2nzwA1 LYS 329 HB2 0.05 0.02 0.11 -0.04 1.87 2.01 2nzwA1 LYS 329 HB3 0.04 0.01 -0.02 -0.04 1.79 1.78 2nzwA1 LYS 329 HG2 0.04 -0.03 0.07 -0.04 1.46 1.49 2nzwA1 LYS 329 HG3 0.06 0.11 0.09 -0.04 1.46 1.68 2nzwA1 LYS 329 HD2 0.03 0.01 0.05 -0.04 1.69 1.74 2nzwA1 LYS 329 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 2nzwA1 LYS 329 HE2 0.01 -0.16 0.08 -0.04 2.99 2.89 2nzwA1 LYS 329 HE3 0.01 0.41 0.12 -0.04 2.99 3.49 2nzwA1 LYS 330 H 0.05 0.14 -0.23 -0.55 8.42 7.82 2nzwA1 LYS 330 HA 0.03 0.06 0.36 -0.75 4.32 4.02 2nzwA1 LYS 330 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 2nzwA1 LYS 330 HB3 -0.04 -0.06 0.21 -0.04 1.79 1.86 2nzwA1 LYS 330 HG2 -0.07 -0.04 -0.12 -0.04 1.46 1.19 2nzwA1 LYS 330 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.44 2nzwA1 LYS 330 HD2 -0.06 0.20 -0.09 -0.04 1.69 1.70 2nzwA1 LYS 330 HD3 -0.12 -0.09 -0.01 -0.04 1.68 1.42 2nzwA1 LYS 330 HE2 -0.12 -0.07 0.04 -0.04 2.99 2.79 2nzwA1 LYS 330 HE3 -0.06 -0.03 0.03 -0.04 2.99 2.89 2nzwA1 ILE 331 H 0.05 0.50 -0.12 -0.55 8.25 8.14 2nzwA1 ILE 331 HA 0.09 0.03 0.44 -0.75 4.18 3.99 2nzwA1 ILE 331 HB 0.04 0.12 0.14 -0.04 1.89 2.15 2nzwA1 ILE 331 HG12 -0.07 -0.03 -0.02 -0.04 1.49 1.33 2nzwA1 ILE 331 HG13 -0.06 0.04 0.08 -0.04 1.21 1.23 2nzwA1 ILE 331 HG23 0.13 -0.02 -0.11 -0.04 0.93 0.89 2nzwA1 ILE 331 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.67 2nzwA1 LEU 332 H 0.10 0.66 -0.06 -0.55 8.37 8.53 2nzwA1 LEU 332 HA 0.19 0.03 0.48 -0.75 4.35 4.29 2nzwA1 LEU 332 HB2 0.07 0.07 0.11 -0.04 1.64 1.86 2nzwA1 LEU 332 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.61 2nzwA1 LEU 332 HG -0.01 -0.04 -0.04 -0.04 1.64 1.51 2nzwA1 LEU 332 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 2nzwA1 LEU 332 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.78 2nzwA1 ALA 333 H 0.10 0.60 -0.15 -0.55 8.40 8.40 2nzwA1 ALA 333 HA 0.06 0.02 0.47 -0.75 4.34 4.13 2nzwA1 ALA 333 HB3 0.06 0.02 0.09 -0.04 1.41 1.53 2nzwA1 PHE 334 H 0.21 0.46 -0.20 -0.55 8.34 8.26 2nzwA1 PHE 334 HA -0.10 0.03 0.42 -0.75 4.62 4.22 2nzwA1 PHE 334 HB2 -0.09 0.04 0.13 -0.04 3.15 3.19 2nzwA1 PHE 334 HB3 -0.08 0.13 0.15 -0.04 3.06 3.21 2nzwA1 PHE 334 HD2 -0.43 -0.00 -0.09 -0.04 7.28 6.71 2nzwA1 PHE 334 HE2 -0.23 -0.01 -0.31 -0.04 7.38 6.78 2nzwA1 PHE 334 HZ -0.02 -0.00 -0.24 -0.04 7.32 7.01 2nzwA1 PHE 335 H 0.31 0.48 -0.16 -0.55 8.34 8.42 2nzwA1 PHE 335 HA -0.27 0.04 0.59 -0.75 4.62 4.22 2nzwA1 PHE 335 HB2 0.04 0.09 0.12 -0.04 3.15 3.36 2nzwA1 PHE 335 HB3 -0.06 -0.00 -0.04 -0.04 3.06 2.91 2nzwA1 PHE 335 HD2 0.02 0.18 -0.00 -0.04 7.28 7.44 2nzwA1 PHE 335 HE2 0.16 -0.04 -0.09 -0.04 7.38 7.37 2nzwA1 PHE 335 HZ 0.29 -0.06 -0.11 -0.04 7.32 7.39 2nzwA1 LYS 336 H 0.11 0.58 -0.14 -0.55 8.42 8.42 2nzwA1 LYS 336 HA 0.10 0.03 0.44 -0.75 4.32 4.14 2nzwA1 LYS 336 HB2 0.09 0.05 0.12 -0.04 1.87 2.08 2nzwA1 LYS 336 HB3 0.04 0.06 0.16 -0.04 1.79 2.01 2nzwA1 LYS 336 HG2 0.02 -0.02 -0.14 -0.04 1.46 1.27 2nzwA1 LYS 336 HG3 0.05 -0.00 0.04 -0.04 1.46 1.51 2nzwA1 LYS 336 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2nzwA1 LYS 336 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2nzwA1 LYS 336 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.90 2nzwA1 LYS 336 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2nzwA1 THR 337 H -0.08 0.58 -0.21 -0.55 8.28 8.02 2nzwA1 THR 337 HA -0.07 -0.00 0.44 -0.75 4.39 4.01 2nzwA1 THR 337 HB -0.22 0.20 0.18 -0.04 4.32 4.44 2nzwA1 THR 337 HG23 -0.05 -0.03 -0.04 -0.04 1.22 1.05 2nzwA1 ILE 338 H -0.47 0.43 -0.11 -0.55 8.25 7.55 2nzwA1 ILE 338 HA -0.61 0.02 0.40 -0.75 4.18 3.23 2nzwA1 ILE 338 HB -0.63 0.04 0.17 -0.04 1.89 1.43 2nzwA1 ILE 338 HG12 -2.71 -0.02 0.00 -0.04 1.49 -1.29 2nzwA1 ILE 338 HG13 -1.39 0.14 0.07 -0.04 1.21 -0.00 2nzwA1 ILE 338 HG23 -0.54 -0.01 -0.22 -0.04 0.93 0.11 2nzwA1 ILE 338 HD13 -1.42 -0.05 -0.12 -0.04 0.88 -0.75 2nzwA1 LEU 339 H -0.15 0.55 -0.17 -0.55 8.37 8.05 2nzwA1 LEU 339 HA -0.08 0.06 0.38 -0.75 4.35 3.96 2nzwA1 LEU 339 HB2 -0.01 0.06 0.14 -0.04 1.64 1.79 2nzwA1 LEU 339 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.56 2nzwA1 LEU 339 HG -0.06 0.02 0.04 -0.04 1.64 1.60 2nzwA1 LEU 339 HD13 -0.21 -0.02 -0.09 -0.04 0.93 0.57 2nzwA1 LEU 339 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 2nzwA1 GLU 340 H -0.06 0.44 -0.24 -0.55 8.60 8.20 2nzwA1 GLU 340 HA -0.02 0.06 0.56 -0.75 4.29 4.14 2nzwA1 GLU 340 HB2 -0.03 0.10 0.11 -0.04 2.09 2.23 2nzwA1 GLU 340 HB3 -0.02 -0.13 0.11 -0.04 1.99 1.92 2nzwA1 GLU 340 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 2nzwA1 GLU 340 HG3 0.00 0.14 0.06 -0.04 2.34 2.50 2nzwA1 ASN 341 H -0.06 0.42 -0.43 -0.55 8.53 7.92 2nzwA1 ASN 341 HA -0.02 -0.04 0.73 -0.75 4.76 4.67 2nzwA1 ASN 341 HB2 0.01 0.02 0.09 -0.04 2.88 2.97 2nzwA1 ASN 341 HB3 0.05 0.15 0.22 -0.04 2.79 3.17 2nzwA1 ASN 341 HD21 0.18 -0.08 -0.02 -0.04 7.03 7.07 2nzwA1 ASN 341 HD22 0.28 0.04 -0.02 -0.04 7.74 8.00 2nzwA1 ASP 342 H -0.05 0.09 0.17 -0.55 8.40 8.07 2nzwA1 ASP 342 HA -0.05 0.26 0.66 -0.75 4.63 4.76 2nzwA1 ASP 342 HB2 -0.06 -0.07 0.07 -0.04 2.71 2.62 2nzwA1 ASP 342 HB3 -0.06 -0.03 0.13 -0.04 2.70 2.71 2nzwA1 THR 343 H -0.13 -0.01 -0.24 -0.55 8.28 7.35 2nzwA1 THR 343 HA -0.23 0.02 0.40 -0.75 4.39 3.83 2nzwA1 THR 343 HB -0.58 0.01 -0.00 -0.04 4.32 3.70 2nzwA1 THR 343 HG23 -0.62 -0.00 -0.22 -0.04 1.22 0.33 2nzwA1 ILE 344 H -0.27 0.12 0.19 -0.55 8.25 7.74 2nzwA1 ILE 344 HA -0.30 0.11 0.76 -0.75 4.18 4.00 2nzwA1 ILE 344 HB -0.23 -0.05 0.18 -0.04 1.89 1.74 2nzwA1 ILE 344 HG12 -0.16 0.07 -0.04 -0.04 1.49 1.32 2nzwA1 ILE 344 HG13 -0.15 0.04 0.05 -0.04 1.21 1.11 2nzwA1 ILE 344 HG23 -0.61 0.02 -0.12 -0.04 0.93 0.18 2nzwA1 ILE 344 HD13 -0.10 -0.01 0.03 -0.04 0.88 0.76 2nzwA1 TYR 345 H -0.20 0.12 0.15 -0.55 8.29 7.80 2nzwA1 TYR 345 HA -0.14 0.13 0.78 -0.75 4.56 4.57 2nzwA1 TYR 345 HB2 -0.24 -0.01 0.10 -0.04 3.06 2.86 2nzwA1 TYR 345 HB3 -0.19 0.01 0.02 -0.04 2.98 2.78 2nzwA1 TYR 345 HD2 -0.36 0.02 -0.01 -0.04 7.15 6.76 2nzwA1 TYR 345 HE2 -0.15 -0.01 -0.06 -0.04 6.85 6.59 2nzwA1 HIS 346 H -0.16 -0.07 -0.01 -0.55 8.41 7.63 2nzwA1 HIS 346 HA 0.02 0.18 0.30 -0.75 4.63 4.39 2nzwA1 HIS 346 HB2 -0.06 0.10 -0.03 -0.04 3.26 3.23 2nzwA1 HIS 346 HB3 -0.03 -0.15 -0.18 -0.04 3.20 2.79 2nzwA1 HIS 346 HD2 -0.05 0.45 -0.61 -0.04 6.97 6.72 2nzwA1 HIS 346 HE1 -0.01 0.13 -0.17 -0.04 7.75 7.65 2nzwA1 ASP 347 H 0.11 0.61 0.26 -0.55 8.40 8.83 2nzwA1 ASP 347 HA 0.04 -0.03 0.37 -0.75 4.63 4.25 2nzwA1 ASP 347 HB2 0.01 0.00 0.16 -0.04 2.71 2.84 2nzwA1 ASP 347 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 2nzwA1 ASN 348 H 0.01 0.10 0.03 -0.55 8.53 8.13 2nzwA1 ASN 348 HA 0.07 0.16 0.74 -0.75 4.76 4.97 2nzwA1 ASN 348 HB2 -0.10 0.14 -0.12 -0.04 2.88 2.75 2nzwA1 ASN 348 HB3 -0.06 -0.03 0.16 -0.04 2.79 2.82 2nzwA1 ASN 348 HD21 -0.03 -0.03 0.03 -0.04 7.03 6.95 2nzwA1 ASN 348 HD22 -0.07 -0.00 0.06 -0.04 7.74 7.69 2nzwA1 PRO 349 HA -0.01 0.12 0.34 -0.51 4.44 4.38 2nzwA1 PRO 349 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 2nzwA1 PRO 349 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.98 2nzwA1 PRO 349 HG2 -0.05 0.04 -0.04 -0.04 2.03 1.94 2nzwA1 PRO 349 HG3 -0.01 -0.03 -0.12 -0.04 2.03 1.82 2nzwA1 PRO 349 HD2 -0.04 0.14 0.02 -0.04 3.68 3.76 2nzwA1 PRO 349 HD3 0.00 0.37 -0.52 -0.04 3.65 3.46