============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. PHE 7 1.000 -31.925 51.330 -3.772 -99.200 -91.000 TYR 17 0.840 -22.423 45.247 8.084 -99.200 -91.000 PHE 22 1.000 -37.210 54.185 15.223 -99.200 -91.000 HIS 31 0.900 -27.894 51.864 16.136 -99.200 -91.000 PHE 32 1.000 -33.954 48.284 11.905 -99.200 -91.000 PHE 39 1.000 -30.661 51.244 1.196 -99.200 -91.000 PHE 44 1.000 -35.729 53.948 -0.760 -99.200 -91.000 PHE 50 1.000 -40.493 50.989 15.197 -99.200 -91.000 PHE 58 1.000 -42.257 56.132 18.527 -99.200 -91.000 HIS 62 0.900 -52.998 46.528 23.877 -99.200 -91.000 PHE 80 1.000 -18.179 59.258 14.682 -99.200 -91.000 PHE 90 1.000 -35.323 53.777 7.064 -99.200 -91.000 PHE 91 1.000 -40.338 61.424 6.993 -99.200 -91.000 HIS 93 0.900 -45.341 56.408 6.810 -99.200 -91.000 PHE 96 1.000 -53.212 46.268 11.229 -99.200 -91.000 TYR 101 0.840 -46.900 56.379 16.119 -99.200 -91.000 TYR 115 0.840 -50.880 76.089 10.223 -99.200 -91.000 TYR 126 0.840 -34.183 79.237 4.775 -99.200 -91.000 PHE 127 1.000 -36.953 76.918 13.304 -99.200 -91.000 PHE 133 1.000 -19.848 70.284 22.076 -99.200 -91.000 TYR 134 0.840 -20.024 72.670 30.460 -99.200 -91.000 PHE 136 1.000 -18.517 67.932 32.059 -99.200 -91.000 PHE 141 1.000 -25.509 58.758 36.427 -99.200 -91.000 PHE 149 1.000 -21.620 59.034 43.147 -99.200 -91.000 TYR 150 0.840 -23.932 66.340 40.424 -99.200 -91.000 TRP 158 1.040 -10.380 78.001 39.493 -99.200 -91.000 TRP6 158 1.020 -8.431 78.753 38.374 -99.200 -91.000 TRP 159 1.040 -13.536 70.200 39.064 -99.200 -91.000 TRP6 159 1.020 -14.832 71.218 37.354 -99.200 -91.000 TYR 175 0.840 -0.473 77.921 30.878 -99.200 -91.000 HIS 179 0.900 -15.864 77.221 38.356 -99.200 -91.000 TYR 183 0.840 -17.070 83.867 23.735 -99.200 -91.000 PHE 184 1.000 -13.779 83.754 21.579 -99.200 -91.000 TYR 192 0.840 -11.064 70.467 26.712 -99.200 -91.000 PHE 208 1.000 -23.784 68.717 10.217 -99.200 -91.000 HIS 214 0.900 -17.424 79.846 20.266 -99.200 -91.000 HIS 215 0.900 -13.040 76.248 26.511 -99.200 -91.000 TYR 227 0.840 -25.457 72.873 12.583 -99.200 -91.000 PHE 229 1.000 -29.662 80.504 6.856 -99.200 -91.000 HIS 234 0.900 -34.184 69.425 4.233 -99.200 -91.000 TYR 242 0.840 -23.501 70.260 16.737 -99.200 -91.000 TYR 244 0.840 -23.662 58.847 15.226 -99.200 -91.000 TRP 251 1.040 -17.238 56.075 23.660 -99.200 -91.000 TRP6 251 1.020 -18.288 56.371 25.769 -99.200 -91.000 PHE 259 1.000 -24.724 68.229 22.401 -99.200 -91.000 PHE 265 1.000 -24.593 75.933 42.932 -99.200 -91.000 HIS 273 0.900 -27.966 81.068 22.739 -99.200 -91.000 HIS 275 0.900 -28.885 83.596 15.741 -99.200 -91.000 TRP 279 1.040 -35.504 83.846 4.335 -99.200 -91.000 TRP6 279 1.020 -33.882 84.603 2.790 -99.200 -91.000 TYR 287 0.840 -33.654 95.735 6.575 -99.200 -91.000 TYR 292 0.840 -35.690 97.817 19.364 -99.200 -91.000 HIS 301 0.900 -47.711 92.029 14.056 -99.200 -91.000 TYR 302 0.840 -41.495 83.391 14.269 -99.200 -91.000 HIS 308 0.900 -50.282 85.506 24.475 -99.200 -91.000 HIS 309 0.900 -49.287 81.380 22.004 -99.200 -91.000 PHE 316 1.000 -44.410 70.110 22.975 -99.200 -91.000 TYR 324 0.840 -38.130 74.884 33.229 -99.200 -91.000 TYR 331 0.840 -24.585 81.438 36.348 -99.200 -91.000 TYR 339 0.840 -38.765 93.228 20.797 -99.200 -91.000 PHE 364 1.000 -37.731 81.342 22.327 -99.200 -91.000 TYR 374 0.840 -36.409 65.376 14.079 -99.200 -91.000 PHE 377 1.000 -34.888 73.277 15.601 -99.200 -91.000 TYR 403 0.840 -28.788 88.008 33.505 -99.200 -91.000 HIS 431 0.900 -53.673 71.381 24.467 -99.200 -91.000 TYR 433 0.840 -49.094 77.708 21.341 -99.200 -91.000 PHE 440 1.000 -46.456 70.323 18.260 -99.200 -91.000 TRP 448 1.040 -43.905 67.053 25.850 -99.200 -91.000 TRP6 448 1.020 -41.925 66.205 24.867 -99.200 -91.000 PHE 451 1.000 -41.037 59.944 28.821 -99.200 -91.000 HIS 465 0.900 -30.498 69.117 45.895 -99.200 -91.000 TYR 467 0.840 -27.317 73.642 50.100 -99.200 -91.000 PHE 469 1.000 -29.983 63.817 53.555 -99.200 -91.000 TYR 472 0.840 -34.204 71.684 55.241 -99.200 -91.000 TYR 473 0.840 -27.777 64.122 60.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bvcA1 LYS 4 HA -0.01 -0.11 0.19 -0.75 4.32 3.63 2bvcA1 LYS 4 HB2 -0.01 -0.08 -0.24 -0.04 1.87 1.51 2bvcA1 LYS 4 HB3 -0.01 0.03 -0.19 -0.04 1.79 1.57 2bvcA1 LYS 4 HG2 -0.02 0.09 -0.01 -0.04 1.46 1.47 2bvcA1 LYS 4 HG3 -0.02 -0.06 0.02 -0.04 1.46 1.36 2bvcA1 LYS 4 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.60 2bvcA1 LYS 4 HD3 -0.03 -0.09 0.04 -0.04 1.68 1.55 2bvcA1 LYS 4 HE2 -0.08 0.07 0.09 -0.04 2.99 3.03 2bvcA1 LYS 4 HE3 -0.05 0.09 0.06 -0.04 2.99 3.05 2bvcA1 THR 5 H -0.03 0.02 0.11 -0.55 8.28 7.84 2bvcA1 THR 5 HA -0.03 0.31 0.86 -0.75 4.39 4.78 2bvcA1 THR 5 HB -0.07 0.00 0.17 -0.04 4.32 4.37 2bvcA1 THR 5 HG23 -0.02 0.04 -0.07 -0.04 1.22 1.13 2bvcA1 PRO 6 HA -0.70 0.12 0.55 -0.51 4.44 3.89 2bvcA1 PRO 6 HB2 -0.39 -0.03 0.09 -0.04 2.28 1.91 2bvcA1 PRO 6 HB3 -1.49 0.06 0.07 -0.04 2.02 0.61 2bvcA1 PRO 6 HG2 -0.28 0.08 0.10 -0.04 2.03 1.88 2bvcA1 PRO 6 HG3 -0.54 0.12 0.09 -0.04 2.03 1.67 2bvcA1 PRO 6 HD2 -0.13 0.09 0.25 -0.04 3.68 3.84 2bvcA1 PRO 6 HD3 -0.08 0.24 0.18 -0.04 3.65 3.94 2bvcA1 ASP 7 H -0.12 0.17 -0.11 -0.55 8.40 7.79 2bvcA1 ASP 7 HA 0.19 0.08 0.38 -0.75 4.63 4.53 2bvcA1 ASP 7 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.71 2bvcA1 ASP 7 HB3 0.02 0.06 -0.05 -0.04 2.70 2.69 2bvcA1 ASP 8 H -0.05 0.08 -0.30 -0.55 8.40 7.58 2bvcA1 ASP 8 HA 0.01 0.07 0.48 -0.75 4.63 4.43 2bvcA1 ASP 8 HB2 -0.03 0.14 0.12 -0.04 2.71 2.90 2bvcA1 ASP 8 HB3 -0.01 0.10 0.05 -0.04 2.70 2.79 2bvcA1 VAL 9 H -0.09 0.34 -0.24 -0.55 8.24 7.71 2bvcA1 VAL 9 HA 0.02 0.12 0.57 -0.75 4.13 4.09 2bvcA1 VAL 9 HB -0.09 0.08 0.12 -0.04 2.12 2.18 2bvcA1 VAL 9 HG13 0.17 -0.00 -0.10 -0.04 0.97 0.99 2bvcA1 VAL 9 HG23 0.02 0.05 0.03 -0.04 0.95 1.01 2bvcA1 PHE 10 H -0.16 0.45 0.00 -0.55 8.34 8.08 2bvcA1 PHE 10 HA 0.16 0.07 0.43 -0.75 4.62 4.53 2bvcA1 PHE 10 HB2 -0.05 0.03 0.12 -0.04 3.15 3.22 2bvcA1 PHE 10 HB3 -0.02 -0.00 -0.01 -0.04 3.06 2.99 2bvcA1 PHE 10 HD2 -0.13 -0.01 -0.10 -0.04 7.28 6.99 2bvcA1 PHE 10 HE2 -0.62 0.04 -0.27 -0.04 7.38 6.49 2bvcA1 PHE 10 HZ -0.16 -0.03 -0.50 -0.04 7.32 6.59 2bvcA1 LYS 11 H 0.13 0.45 -0.29 -0.55 8.42 8.16 2bvcA1 LYS 11 HA 0.08 0.02 0.48 -0.75 4.32 4.14 2bvcA1 LYS 11 HB2 0.05 -0.02 0.09 -0.04 1.87 1.95 2bvcA1 LYS 11 HB3 0.05 0.10 0.15 -0.04 1.79 2.04 2bvcA1 LYS 11 HG2 0.03 0.04 -0.26 -0.04 1.46 1.23 2bvcA1 LYS 11 HG3 0.03 -0.05 0.02 -0.04 1.46 1.42 2bvcA1 LYS 11 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 2bvcA1 LYS 11 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 2bvcA1 LYS 11 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2bvcA1 LYS 11 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 2bvcA1 LEU 12 H 0.06 0.39 -0.21 -0.55 8.37 8.07 2bvcA1 LEU 12 HA 0.03 0.01 0.47 -0.75 4.35 4.11 2bvcA1 LEU 12 HB2 0.02 0.10 0.17 -0.04 1.64 1.89 2bvcA1 LEU 12 HB3 0.04 0.08 0.19 -0.04 1.64 1.92 2bvcA1 LEU 12 HG 0.01 -0.03 -0.22 -0.04 1.64 1.36 2bvcA1 LEU 12 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2bvcA1 LEU 12 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 2bvcA1 ALA 13 H 0.13 0.67 -0.07 -0.55 8.40 8.57 2bvcA1 ALA 13 HA 0.06 -0.01 0.33 -0.75 4.34 3.96 2bvcA1 ALA 13 HB3 0.21 0.02 0.04 -0.04 1.41 1.64 2bvcA1 LYS 14 H 0.11 0.38 -0.37 -0.55 8.42 7.99 2bvcA1 LYS 14 HA 0.06 0.03 0.47 -0.75 4.32 4.13 2bvcA1 LYS 14 HB2 0.08 0.06 0.12 -0.04 1.87 2.08 2bvcA1 LYS 14 HB3 0.06 0.05 0.19 -0.04 1.79 2.04 2bvcA1 LYS 14 HG2 0.03 -0.00 -0.13 -0.04 1.46 1.32 2bvcA1 LYS 14 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 2bvcA1 LYS 14 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2bvcA1 LYS 14 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2bvcA1 LYS 14 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2bvcA1 LYS 14 HE3 0.02 0.04 -0.00 -0.04 2.99 3.01 2bvcA1 ASP 15 H 0.04 0.67 0.06 -0.55 8.40 8.62 2bvcA1 ASP 15 HA 0.02 -0.02 0.36 -0.75 4.63 4.24 2bvcA1 ASP 15 HB2 0.02 0.08 0.17 -0.04 2.71 2.93 2bvcA1 ASP 15 HB3 0.01 -0.04 0.03 -0.04 2.70 2.65 2bvcA1 GLU 16 H 0.03 0.54 -0.22 -0.55 8.60 8.40 2bvcA1 GLU 16 HA 0.01 0.05 0.42 -0.75 4.29 4.02 2bvcA1 GLU 16 HB2 0.02 0.02 -0.05 -0.04 2.09 2.04 2bvcA1 GLU 16 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 2bvcA1 GLU 16 HG2 0.01 0.10 0.06 -0.04 2.34 2.47 2bvcA1 GLU 16 HG3 0.00 -0.07 -0.05 -0.04 2.34 2.18 2bvcA1 LYS 17 H 0.02 0.38 -0.62 -0.55 8.42 7.64 2bvcA1 LYS 17 HA 0.01 0.05 0.32 -0.75 4.32 3.94 2bvcA1 LYS 17 HB2 0.01 0.10 0.04 -0.04 1.87 1.97 2bvcA1 LYS 17 HB3 0.00 -0.11 0.16 -0.04 1.79 1.80 2bvcA1 LYS 17 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 2bvcA1 LYS 17 HG3 0.01 0.18 -0.18 -0.04 1.46 1.43 2bvcA1 LYS 17 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2bvcA1 LYS 17 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2bvcA1 LYS 17 HE2 0.00 -0.01 0.03 -0.04 2.99 2.96 2bvcA1 LYS 17 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 2bvcA1 VAL 18 H 0.02 0.46 -0.04 -0.55 8.24 8.13 2bvcA1 VAL 18 HA 0.00 0.02 0.29 -0.75 4.13 3.68 2bvcA1 VAL 18 HB 0.03 0.06 0.09 -0.04 2.12 2.26 2bvcA1 VAL 18 HG13 -0.01 -0.04 -0.19 -0.04 0.97 0.69 2bvcA1 VAL 18 HG23 0.01 -0.02 -0.20 -0.04 0.95 0.69 2bvcA1 GLU 19 H -0.03 0.48 0.29 -0.55 8.60 8.79 2bvcA1 GLU 19 HA -0.20 0.10 0.84 -0.75 4.29 4.28 2bvcA1 GLU 19 HB2 -0.10 0.07 0.06 -0.04 2.09 2.08 2bvcA1 GLU 19 HB3 -0.56 -0.10 0.06 -0.04 1.99 1.35 2bvcA1 GLU 19 HG2 -0.10 -0.02 0.04 -0.04 2.34 2.23 2bvcA1 GLU 19 HG3 -0.04 0.15 0.08 -0.04 2.34 2.49 2bvcA1 TYR 20 H 0.03 0.52 0.28 -0.55 8.29 8.56 2bvcA1 TYR 20 HA 0.02 0.10 0.97 -0.75 4.56 4.90 2bvcA1 TYR 20 HB2 0.01 0.02 -0.08 -0.04 3.06 2.97 2bvcA1 TYR 20 HB3 0.01 0.02 -0.08 -0.04 2.98 2.89 2bvcA1 TYR 20 HD2 0.03 0.05 -0.25 -0.04 7.15 6.94 2bvcA1 TYR 20 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.75 2bvcA1 VAL 21 H 0.12 0.80 0.25 -0.55 8.24 8.86 2bvcA1 VAL 21 HA -0.09 0.26 1.05 -0.75 4.13 4.59 2bvcA1 VAL 21 HB -0.11 -0.05 0.03 -0.04 2.12 1.96 2bvcA1 VAL 21 HG13 -0.51 0.01 -0.17 -0.04 0.97 0.26 2bvcA1 VAL 21 HG23 -0.33 -0.01 -0.19 -0.04 0.95 0.38 2bvcA1 ASP 22 H -0.08 0.67 0.24 -0.55 8.40 8.68 2bvcA1 ASP 22 HA -0.09 0.14 0.86 -0.75 4.63 4.79 2bvcA1 ASP 22 HB2 -0.03 -0.04 -0.08 -0.04 2.71 2.52 2bvcA1 ASP 22 HB3 -0.10 -0.05 0.10 -0.04 2.70 2.61 2bvcA1 VAL 23 H -0.43 0.63 0.38 -0.55 8.24 8.27 2bvcA1 VAL 23 HA -0.28 0.14 0.66 -0.75 4.13 3.89 2bvcA1 VAL 23 HB -1.79 -0.05 0.15 -0.04 2.12 0.39 2bvcA1 VAL 23 HG13 -1.55 -0.01 -0.22 -0.04 0.97 -0.85 2bvcA1 VAL 23 HG23 -0.48 0.01 -0.08 -0.04 0.95 0.35 2bvcA1 ARG 24 H 0.00 0.56 0.38 -0.55 8.46 8.85 2bvcA1 ARG 24 HA -0.17 0.37 1.13 -0.75 4.34 4.92 2bvcA1 ARG 24 HB2 -0.07 -0.07 -0.05 -0.04 1.90 1.67 2bvcA1 ARG 24 HB3 -0.15 0.01 0.06 -0.04 1.80 1.68 2bvcA1 ARG 24 HG2 -0.15 0.02 -0.38 -0.04 1.67 1.12 2bvcA1 ARG 24 HG3 -0.13 0.12 -0.24 -0.04 1.67 1.39 2bvcA1 ARG 24 HD2 -0.23 -0.01 -0.14 -0.04 3.22 2.80 2bvcA1 ARG 24 HD3 -0.27 -0.00 -0.13 -0.04 3.22 2.78 2bvcA1 PHE 25 H -0.37 0.52 0.34 -0.55 8.34 8.28 2bvcA1 PHE 25 HA -0.10 0.08 0.50 -0.75 4.62 4.34 2bvcA1 PHE 25 HB2 -0.05 -0.04 0.10 -0.04 3.15 3.12 2bvcA1 PHE 25 HB3 -0.09 0.09 -0.10 -0.04 3.06 2.92 2bvcA1 PHE 25 HD2 -0.14 0.08 -0.36 -0.04 7.28 6.81 2bvcA1 PHE 25 HE2 -0.30 0.01 -0.23 -0.04 7.38 6.81 2bvcA1 PHE 25 HZ -0.62 -0.01 -0.19 -0.04 7.32 6.46 2bvcA1 CYS 26 H 0.09 0.12 0.19 -0.55 8.50 8.34 2bvcA1 CYS 26 HA -0.11 0.19 0.85 -0.75 4.58 4.75 2bvcA1 CYS 26 HB2 -0.06 -0.05 0.02 -0.04 2.97 2.84 2bvcA1 CYS 26 HB3 -0.08 -0.12 0.11 -0.04 2.97 2.83 2bvcA1 ASP 27 H -0.14 0.59 0.27 -0.55 8.40 8.58 2bvcA1 ASP 27 HA -0.27 0.16 0.80 -0.75 4.63 4.57 2bvcA1 ASP 27 HB2 -0.31 0.01 0.23 -0.04 2.71 2.60 2bvcA1 ASP 27 HB3 -0.28 0.03 0.14 -0.04 2.70 2.55 2bvcA1 LEU 28 H -0.04 0.44 0.21 -0.55 8.37 8.43 2bvcA1 LEU 28 HA 0.21 0.04 0.36 -0.75 4.35 4.21 2bvcA1 LEU 28 HB2 0.31 0.09 0.18 -0.04 1.64 2.18 2bvcA1 LEU 28 HB3 0.05 -0.01 0.08 -0.04 1.64 1.72 2bvcA1 LEU 28 HG 0.55 -0.02 -0.11 -0.04 1.64 2.02 2bvcA1 LEU 28 HD13 0.15 0.00 0.02 -0.04 0.93 1.07 2bvcA1 LEU 28 HD23 0.26 0.03 0.02 -0.04 0.89 1.16 2bvcA1 PRO 29 HA 0.16 0.12 0.43 -0.51 4.44 4.64 2bvcA1 PRO 29 HB2 -0.07 -0.02 -0.04 -0.04 2.28 2.11 2bvcA1 PRO 29 HB3 -0.14 0.08 0.05 -0.04 2.02 1.97 2bvcA1 PRO 29 HG2 -0.38 0.02 0.03 -0.04 2.03 1.66 2bvcA1 PRO 29 HG3 -1.06 0.05 -0.01 -0.04 2.03 0.97 2bvcA1 PRO 29 HD2 -0.15 -0.03 0.03 -0.04 3.68 3.50 2bvcA1 PRO 29 HD3 -0.25 0.18 0.07 -0.04 3.65 3.60 2bvcA1 GLY 30 H 0.02 -0.07 -0.34 -0.55 8.43 7.50 2bvcA1 GLY 30 HA2 0.09 -0.05 0.11 -0.51 4.01 3.65 2bvcA1 GLY 30 HA3 0.08 0.40 0.62 -0.51 4.01 4.60 2bvcA1 ILE 31 H -0.03 -0.07 0.07 -0.55 8.25 7.66 2bvcA1 ILE 31 HA -0.05 0.21 0.78 -0.75 4.18 4.37 2bvcA1 ILE 31 HB -0.08 -0.09 0.08 -0.04 1.89 1.75 2bvcA1 ILE 31 HG12 -0.02 -0.09 -0.15 -0.04 1.49 1.19 2bvcA1 ILE 31 HG13 -0.03 0.00 -0.03 -0.04 1.21 1.12 2bvcA1 ILE 31 HG23 -0.07 0.07 -0.02 -0.04 0.93 0.86 2bvcA1 ILE 31 HD13 -0.02 0.04 -0.09 -0.04 0.88 0.77 2bvcA1 MET 32 H -0.09 0.17 0.19 -0.55 8.47 8.20 2bvcA1 MET 32 HA -0.18 0.11 0.76 -0.75 4.52 4.46 2bvcA1 MET 32 HB2 -0.13 -0.00 0.11 -0.04 2.15 2.09 2bvcA1 MET 32 HB3 -0.17 0.06 0.01 -0.04 2.03 1.89 2bvcA1 MET 32 HG2 -0.04 0.03 0.02 -0.04 2.63 2.60 2bvcA1 MET 32 HG3 -0.07 0.03 -0.04 -0.04 2.56 2.44 2bvcA1 MET 32 HE3 -0.05 0.00 -0.14 -0.04 2.10 1.88 2bvcA1 GLN 33 H -0.50 0.72 0.46 -0.55 8.47 8.61 2bvcA1 GLN 33 HA -0.23 0.16 0.83 -0.75 4.36 4.37 2bvcA1 GLN 33 HB2 -1.72 -0.03 -0.01 -0.04 2.15 0.34 2bvcA1 GLN 33 HB3 -0.52 -0.01 0.05 -0.04 2.02 1.50 2bvcA1 GLN 33 HG2 -0.51 0.04 -0.08 -0.04 2.40 1.80 2bvcA1 GLN 33 HG3 -0.58 -0.05 -0.09 -0.04 2.39 1.63 2bvcA1 GLN 33 HE21 -0.13 -0.01 -0.10 -0.04 6.97 6.69 2bvcA1 GLN 33 HE22 -0.20 0.15 -0.29 -0.04 7.69 7.30 2bvcA1 HIS 34 H -0.11 0.22 0.19 -0.55 8.41 8.16 2bvcA1 HIS 34 HA -0.26 0.39 0.80 -0.75 4.63 4.81 2bvcA1 HIS 34 HB2 -0.21 0.04 -0.06 -0.04 3.26 3.00 2bvcA1 HIS 34 HB3 -0.21 0.01 -0.41 -0.04 3.20 2.54 2bvcA1 HIS 34 HD2 -0.12 -0.02 -0.02 -0.04 6.97 6.78 2bvcA1 HIS 34 HE1 -0.05 -0.02 -0.12 -0.04 7.75 7.52 2bvcA1 PHE 35 H -0.45 0.56 0.32 -0.55 8.34 8.22 2bvcA1 PHE 35 HA -0.34 0.10 0.30 -0.75 4.62 3.92 2bvcA1 PHE 35 HB2 -0.11 -0.01 0.17 -0.04 3.15 3.15 2bvcA1 PHE 35 HB3 -0.14 0.06 0.12 -0.04 3.06 3.06 2bvcA1 PHE 35 HD2 -0.05 0.02 -0.27 -0.04 7.28 6.94 2bvcA1 PHE 35 HE2 -0.09 -0.01 -0.17 -0.04 7.38 7.06 2bvcA1 PHE 35 HZ -0.15 -0.02 -0.14 -0.04 7.32 6.97 2bvcA1 THR 36 H 0.11 0.19 0.16 -0.55 8.28 8.19 2bvcA1 THR 36 HA -0.01 0.25 1.02 -0.75 4.39 4.89 2bvcA1 THR 36 HB -0.04 -0.03 0.06 -0.04 4.32 4.27 2bvcA1 THR 36 HG23 -0.06 -0.00 -0.24 -0.04 1.22 0.88 2bvcA1 ILE 37 H 0.07 0.80 0.39 -0.55 8.25 8.96 2bvcA1 ILE 37 HA 0.17 0.18 0.89 -0.75 4.18 4.66 2bvcA1 ILE 37 HB 0.18 0.01 0.05 -0.04 1.89 2.08 2bvcA1 ILE 37 HG12 0.05 0.12 0.06 -0.04 1.49 1.67 2bvcA1 ILE 37 HG13 0.14 -0.04 -0.14 -0.04 1.21 1.12 2bvcA1 ILE 37 HG23 0.26 -0.01 -0.15 -0.04 0.93 1.00 2bvcA1 ILE 37 HD13 0.26 -0.00 -0.20 -0.04 0.88 0.90 2bvcA1 PRO 38 HA 0.16 0.24 0.74 -0.51 4.44 5.07 2bvcA1 PRO 38 HB2 0.06 -0.11 0.07 -0.04 2.28 2.25 2bvcA1 PRO 38 HB3 0.14 0.10 0.16 -0.04 2.02 2.38 2bvcA1 PRO 38 HG2 0.11 -0.09 0.09 -0.04 2.03 2.09 2bvcA1 PRO 38 HG3 0.11 0.09 0.09 -0.04 2.03 2.28 2bvcA1 PRO 38 HD2 0.15 0.11 0.25 -0.04 3.68 4.14 2bvcA1 PRO 38 HD3 0.17 0.18 0.15 -0.04 3.65 4.12 2bvcA1 ALA 39 H -0.10 0.69 0.23 -0.55 8.40 8.67 2bvcA1 ALA 39 HA 0.13 0.04 0.29 -0.75 4.34 4.04 2bvcA1 ALA 39 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 2bvcA1 SER 40 H 0.03 0.07 -0.24 -0.55 8.46 7.78 2bvcA1 SER 40 HA 0.05 0.12 0.36 -0.75 4.49 4.27 2bvcA1 SER 40 HB2 0.03 0.01 0.02 -0.04 3.95 3.97 2bvcA1 SER 40 HB3 0.02 0.02 0.06 -0.04 3.93 3.99 2bvcA1 ALA 41 H 0.12 0.30 -0.41 -0.55 8.40 7.87 2bvcA1 ALA 41 HA 0.10 0.11 0.66 -0.75 4.34 4.45 2bvcA1 ALA 41 HB3 0.12 0.00 0.07 -0.04 1.41 1.56 2bvcA1 PHE 42 H 0.29 0.37 -0.41 -0.55 8.34 8.04 2bvcA1 PHE 42 HA 0.19 0.03 0.70 -0.75 4.62 4.79 2bvcA1 PHE 42 HB2 0.14 -0.01 -0.02 -0.04 3.15 3.22 2bvcA1 PHE 42 HB3 0.17 0.16 0.17 -0.04 3.06 3.52 2bvcA1 PHE 42 HD2 0.20 0.02 -0.04 -0.04 7.28 7.42 2bvcA1 PHE 42 HE2 -0.03 -0.01 -0.19 -0.04 7.38 7.10 2bvcA1 PHE 42 HZ -0.03 -0.03 -0.14 -0.04 7.32 7.08 2bvcA1 ASP 43 H 0.12 0.21 0.09 -0.55 8.40 8.27 2bvcA1 ASP 43 HA -0.16 0.25 0.79 -0.75 4.63 4.75 2bvcA1 ASP 43 HB2 -0.06 -0.17 0.14 -0.04 2.71 2.57 2bvcA1 ASP 43 HB3 -0.02 0.22 -0.19 -0.04 2.70 2.66 2bvcA1 LYS 44 H -0.10 0.22 0.15 -0.55 8.42 8.13 2bvcA1 LYS 44 HA 0.29 0.09 0.40 -0.75 4.32 4.35 2bvcA1 LYS 44 HB2 -0.04 0.02 0.13 -0.04 1.87 1.94 2bvcA1 LYS 44 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 2bvcA1 LYS 44 HG2 0.04 0.01 0.03 -0.04 1.46 1.49 2bvcA1 LYS 44 HG3 -0.32 0.00 0.05 -0.04 1.46 1.15 2bvcA1 LYS 44 HD2 -0.11 0.02 0.03 -0.04 1.69 1.58 2bvcA1 LYS 44 HD3 -0.05 0.02 0.02 -0.04 1.68 1.62 2bvcA1 LYS 44 HE2 -0.09 -0.03 -0.01 -0.04 2.99 2.81 2bvcA1 LYS 44 HE3 -0.30 0.02 0.00 -0.04 2.99 2.68 2bvcA1 SER 45 H 0.05 0.11 -0.19 -0.55 8.46 7.89 2bvcA1 SER 45 HA 0.06 0.06 0.54 -0.75 4.49 4.40 2bvcA1 SER 45 HB2 0.04 -0.00 0.09 -0.04 3.95 4.03 2bvcA1 SER 45 HB3 0.06 0.06 0.00 -0.04 3.93 4.01 2bvcA1 VAL 46 H 0.14 0.29 -0.26 -0.55 8.24 7.87 2bvcA1 VAL 46 HA 0.12 0.13 0.44 -0.75 4.13 4.06 2bvcA1 VAL 46 HB 0.11 0.11 0.09 -0.04 2.12 2.39 2bvcA1 VAL 46 HG13 0.22 0.00 -0.11 -0.04 0.97 1.03 2bvcA1 VAL 46 HG23 0.24 -0.04 0.11 -0.04 0.95 1.21 2bvcA1 PHE 47 H 0.35 0.15 -0.15 -0.55 8.34 8.14 2bvcA1 PHE 47 HA 0.01 0.12 0.63 -0.75 4.62 4.63 2bvcA1 PHE 47 HB2 0.03 0.03 0.16 -0.04 3.15 3.32 2bvcA1 PHE 47 HB3 -0.01 0.01 0.04 -0.04 3.06 3.06 2bvcA1 PHE 47 HD2 -0.05 0.06 -0.00 -0.04 7.28 7.24 2bvcA1 PHE 47 HE2 -0.49 0.02 -0.10 -0.04 7.38 6.78 2bvcA1 PHE 47 HZ -0.19 0.01 -0.06 -0.04 7.32 7.03 2bvcA1 ASP 48 H 0.15 0.32 -0.04 -0.55 8.40 8.29 2bvcA1 ASP 48 HA 0.07 0.09 0.50 -0.75 4.63 4.53 2bvcA1 ASP 48 HB2 0.06 -0.09 0.17 -0.04 2.71 2.80 2bvcA1 ASP 48 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.67 2bvcA1 ASP 49 H 0.06 0.64 0.18 -0.55 8.40 8.73 2bvcA1 ASP 49 HA 0.01 0.12 0.73 -0.75 4.63 4.73 2bvcA1 ASP 49 HB2 0.03 0.12 0.11 -0.04 2.71 2.93 2bvcA1 ASP 49 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 2bvcA1 GLY 50 H 0.05 0.14 0.00 -0.55 8.43 8.08 2bvcA1 GLY 50 HA2 0.09 0.24 0.51 -0.51 4.01 4.34 2bvcA1 GLY 50 HA3 0.04 0.05 0.54 -0.51 4.01 4.12 2bvcA1 LEU 51 H 0.11 0.42 0.37 -0.55 8.37 8.73 2bvcA1 LEU 51 HA 0.07 0.14 0.91 -0.75 4.35 4.72 2bvcA1 LEU 51 HB2 0.13 -0.03 0.04 -0.04 1.64 1.74 2bvcA1 LEU 51 HB3 0.21 0.04 0.01 -0.04 1.64 1.86 2bvcA1 LEU 51 HG 0.16 -0.02 -0.35 -0.04 1.64 1.39 2bvcA1 LEU 51 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.94 2bvcA1 LEU 51 HD23 0.13 0.02 0.01 -0.04 0.89 1.01 2bvcA1 ALA 52 H -0.00 0.11 0.16 -0.55 8.40 8.13 2bvcA1 ALA 52 HA -0.01 0.34 0.87 -0.75 4.34 4.79 2bvcA1 ALA 52 HB3 -0.08 -0.01 0.09 -0.04 1.41 1.36 2bvcA1 PHE 53 H -0.22 0.48 0.33 -0.55 8.34 8.38 2bvcA1 PHE 53 HA -0.15 0.11 0.40 -0.75 4.62 4.23 2bvcA1 PHE 53 HB2 0.00 -0.06 0.04 -0.04 3.15 3.09 2bvcA1 PHE 53 HB3 -0.04 0.13 -0.21 -0.04 3.06 2.90 2bvcA1 PHE 53 HD2 -0.03 0.08 -0.39 -0.04 7.28 6.90 2bvcA1 PHE 53 HE2 -0.03 0.05 -0.27 -0.04 7.38 7.09 2bvcA1 PHE 53 HZ -0.00 -0.01 -0.13 -0.04 7.32 7.14 2bvcA1 ASP 54 H 0.16 0.21 0.06 -0.55 8.40 8.28 2bvcA1 ASP 54 HA -0.14 0.10 0.62 -0.75 4.63 4.45 2bvcA1 ASP 54 HB2 -0.01 0.06 0.05 -0.04 2.71 2.77 2bvcA1 ASP 54 HB3 0.07 0.05 0.18 -0.04 2.70 2.95 2bvcA1 GLY 55 H -0.33 0.63 0.16 -0.55 8.43 8.34 2bvcA1 GLY 55 HA2 0.21 0.03 0.39 -0.51 4.01 4.13 2bvcA1 GLY 55 HA3 -0.14 0.21 0.36 -0.51 4.01 3.94 2bvcA1 SER 56 H 0.00 0.01 -0.35 -0.55 8.46 7.58 2bvcA1 SER 56 HA 0.08 0.49 0.59 -0.75 4.49 4.90 2bvcA1 SER 56 HB2 0.04 -0.04 -0.17 -0.04 3.95 3.74 2bvcA1 SER 56 HB3 0.01 0.07 -0.39 -0.04 3.93 3.59 2bvcA1 SER 57 H 0.09 0.26 -0.30 -0.55 8.46 7.97 2bvcA1 SER 57 HA 0.05 0.17 0.72 -0.75 4.49 4.67 2bvcA1 SER 57 HB2 0.09 0.08 0.05 -0.04 3.95 4.12 2bvcA1 SER 57 HB3 0.04 0.01 0.10 -0.04 3.93 4.04 2bvcA1 ILE 58 H 0.12 0.18 -0.33 -0.55 8.25 7.66 2bvcA1 ILE 58 HA -0.08 0.14 0.86 -0.75 4.18 4.35 2bvcA1 ILE 58 HB -0.10 0.03 0.07 -0.04 1.89 1.85 2bvcA1 ILE 58 HG12 0.34 0.08 -0.08 -0.04 1.49 1.78 2bvcA1 ILE 58 HG13 0.43 -0.01 -0.11 -0.04 1.21 1.47 2bvcA1 ILE 58 HG23 -0.78 0.02 -0.06 -0.04 0.93 0.08 2bvcA1 ILE 58 HD13 0.01 0.03 -0.16 -0.04 0.88 0.72 2bvcA1 ARG 59 H -0.14 0.13 0.14 -0.55 8.46 8.04 2bvcA1 ARG 59 HA 0.04 0.08 0.37 -0.75 4.34 4.08 2bvcA1 ARG 59 HB2 -0.16 -0.07 0.18 -0.04 1.90 1.81 2bvcA1 ARG 59 HB3 -0.22 0.05 0.03 -0.04 1.80 1.62 2bvcA1 ARG 59 HG2 0.15 0.04 0.00 -0.04 1.67 1.82 2bvcA1 ARG 59 HG3 0.01 0.03 0.04 -0.04 1.67 1.72 2bvcA1 ARG 59 HD2 0.30 0.02 0.02 -0.04 3.22 3.51 2bvcA1 ARG 59 HD3 0.12 0.04 0.02 -0.04 3.22 3.36 2bvcA1 GLY 60 H 0.11 0.17 0.17 -0.55 8.43 8.34 2bvcA1 GLY 60 HA2 0.15 0.03 0.33 -0.51 4.01 4.01 2bvcA1 GLY 60 HA3 0.13 0.05 0.57 -0.51 4.01 4.25 2bvcA1 PHE 61 H 0.32 0.27 -0.21 -0.55 8.34 8.17 2bvcA1 PHE 61 HA 0.29 0.10 0.69 -0.75 4.62 4.95 2bvcA1 PHE 61 HB2 0.18 0.33 0.18 -0.04 3.15 3.80 2bvcA1 PHE 61 HB3 0.17 -0.10 0.23 -0.04 3.06 3.33 2bvcA1 PHE 61 HD2 0.28 -0.05 -0.37 -0.04 7.28 7.11 2bvcA1 PHE 61 HE2 0.23 0.02 -0.03 -0.04 7.38 7.56 2bvcA1 PHE 61 HZ 0.27 0.16 0.11 -0.04 7.32 7.82 2bvcA1 GLN 62 H 0.29 0.52 0.13 -0.55 8.47 8.86 2bvcA1 GLN 62 HA 0.11 0.12 0.64 -0.75 4.36 4.48 2bvcA1 GLN 62 HB2 -0.00 -0.14 -0.24 -0.04 2.15 1.73 2bvcA1 GLN 62 HB3 -0.04 0.09 -0.06 -0.04 2.02 1.96 2bvcA1 GLN 62 HG2 -0.05 -0.13 -0.11 -0.04 2.40 2.07 2bvcA1 GLN 62 HG3 -0.18 0.15 -0.01 -0.04 2.39 2.31 2bvcA1 GLN 62 HE21 -0.02 -0.12 0.03 -0.04 6.97 6.82 2bvcA1 GLN 62 HE22 -0.09 0.50 0.12 -0.04 7.69 8.19 2bvcA1 SER 63 H -0.02 0.09 0.09 -0.55 8.46 8.07 2bvcA1 SER 63 HA 0.06 0.21 0.68 -0.75 4.49 4.69 2bvcA1 SER 63 HB2 0.12 -0.04 0.13 -0.04 3.95 4.11 2bvcA1 SER 63 HB3 0.04 0.11 0.09 -0.04 3.93 4.13 2bvcA1 ILE 64 H 0.09 0.19 0.13 -0.55 8.25 8.11 2bvcA1 ILE 64 HA 0.02 0.08 0.29 -0.75 4.18 3.82 2bvcA1 ILE 64 HB 0.06 0.07 0.12 -0.04 1.89 2.10 2bvcA1 ILE 64 HG12 0.04 0.00 -0.05 -0.04 1.49 1.44 2bvcA1 ILE 64 HG13 0.03 -0.02 0.06 -0.04 1.21 1.24 2bvcA1 ILE 64 HG23 0.12 0.01 -0.00 -0.04 0.93 1.01 2bvcA1 ILE 64 HD13 0.03 0.02 -0.00 -0.04 0.88 0.88 2bvcA1 HIS 65 H 0.20 0.06 -0.16 -0.55 8.41 7.97 2bvcA1 HIS 65 HA 0.01 0.16 0.54 -0.75 4.63 4.59 2bvcA1 HIS 65 HB2 0.01 0.05 0.11 -0.04 3.26 3.39 2bvcA1 HIS 65 HB3 0.01 0.01 0.06 -0.04 3.20 3.23 2bvcA1 HIS 65 HD2 0.02 0.03 -0.09 -0.04 6.97 6.88 2bvcA1 HIS 65 HE1 0.03 0.02 -0.01 -0.04 7.75 7.75 2bvcA1 GLU 66 H -0.29 0.16 -0.51 -0.55 8.60 7.41 2bvcA1 GLU 66 HA -0.07 0.18 0.73 -0.75 4.29 4.38 2bvcA1 GLU 66 HB2 -0.22 -0.08 0.08 -0.04 2.09 1.83 2bvcA1 GLU 66 HB3 -0.09 0.04 0.16 -0.04 1.99 2.07 2bvcA1 GLU 66 HG2 -0.05 0.08 -0.03 -0.04 2.34 2.29 2bvcA1 GLU 66 HG3 -0.44 -0.10 -0.34 -0.04 2.34 1.42 2bvcA1 SER 67 H -0.06 0.20 -0.26 -0.55 8.46 7.79 2bvcA1 SER 67 HA -0.08 0.08 0.15 -0.75 4.49 3.88 2bvcA1 SER 67 HB2 -0.07 -0.23 0.03 -0.04 3.95 3.64 2bvcA1 SER 67 HB3 -0.03 0.15 0.11 -0.04 3.93 4.12 2bvcA1 ASP 68 H -0.12 0.05 -0.01 -0.55 8.40 7.77 2bvcA1 ASP 68 HA -0.25 0.10 0.41 -0.75 4.63 4.13 2bvcA1 ASP 68 HB2 -0.19 -0.02 0.07 -0.04 2.71 2.53 2bvcA1 ASP 68 HB3 -0.21 0.08 0.03 -0.04 2.70 2.55 2bvcA1 MET 69 H -0.56 0.41 0.45 -0.55 8.47 8.22 2bvcA1 MET 69 HA -0.35 0.15 0.74 -0.75 4.52 4.31 2bvcA1 MET 69 HB2 -1.49 -0.08 0.03 -0.04 2.15 0.57 2bvcA1 MET 69 HB3 -0.48 0.01 0.14 -0.04 2.03 1.66 2bvcA1 MET 69 HG2 -0.43 0.19 -0.21 -0.04 2.63 2.14 2bvcA1 MET 69 HG3 -0.48 -0.09 0.01 -0.04 2.56 1.96 2bvcA1 MET 69 HE3 -1.03 -0.01 -0.09 -0.04 2.10 0.93 2bvcA1 LEU 70 H -0.14 0.46 0.29 -0.55 8.37 8.43 2bvcA1 LEU 70 HA 0.01 0.25 0.91 -0.75 4.35 4.77 2bvcA1 LEU 70 HB2 -0.08 -0.09 -0.25 -0.04 1.64 1.18 2bvcA1 LEU 70 HB3 0.02 -0.01 -0.18 -0.04 1.64 1.43 2bvcA1 LEU 70 HG 0.02 -0.00 -0.15 -0.04 1.64 1.47 2bvcA1 LEU 70 HD13 -0.03 0.08 -0.15 -0.04 0.93 0.79 2bvcA1 LEU 70 HD23 -0.03 0.03 -0.16 -0.04 0.89 0.68 2bvcA1 LEU 71 H 0.11 0.44 0.32 -0.55 8.37 8.69 2bvcA1 LEU 71 HA 0.18 0.29 1.06 -0.75 4.35 5.12 2bvcA1 LEU 71 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 2bvcA1 LEU 71 HB3 0.06 -0.01 -0.13 -0.04 1.64 1.52 2bvcA1 LEU 71 HG 0.05 -0.05 -0.41 -0.04 1.64 1.19 2bvcA1 LEU 71 HD13 -0.32 -0.01 -0.27 -0.04 0.93 0.29 2bvcA1 LEU 71 HD23 -0.67 0.01 -0.24 -0.04 0.89 -0.06 2bvcA1 LEU 72 H 0.30 0.63 0.28 -0.55 8.37 9.03 2bvcA1 LEU 72 HA 0.09 0.26 0.95 -0.75 4.35 4.90 2bvcA1 LEU 72 HB2 -0.05 -0.08 0.06 -0.04 1.64 1.52 2bvcA1 LEU 72 HB3 -0.07 0.09 0.02 -0.04 1.64 1.65 2bvcA1 LEU 72 HG -0.11 -0.12 -0.41 -0.04 1.64 0.97 2bvcA1 LEU 72 HD13 -0.64 -0.00 -0.11 -0.04 0.93 0.14 2bvcA1 LEU 72 HD23 -0.04 0.07 -0.13 -0.04 0.89 0.75 2bvcA1 PRO 73 HA -1.51 0.09 0.29 -0.51 4.44 2.80 2bvcA1 PRO 73 HB2 -0.80 -0.01 -0.15 -0.04 2.28 1.28 2bvcA1 PRO 73 HB3 -1.32 0.02 -0.05 -0.04 2.02 0.62 2bvcA1 PRO 73 HG2 -1.17 0.00 0.01 -0.04 2.03 0.83 2bvcA1 PRO 73 HG3 -1.31 -0.02 -0.16 -0.04 2.03 0.50 2bvcA1 PRO 73 HD2 -0.23 0.18 0.24 -0.04 3.68 3.83 2bvcA1 PRO 73 HD3 -0.12 0.22 0.14 -0.04 3.65 3.84 2bvcA1 ASP 74 H -0.46 0.56 0.20 -0.55 8.40 8.16 2bvcA1 ASP 74 HA 0.06 0.20 0.80 -0.75 4.63 4.93 2bvcA1 ASP 74 HB2 -0.11 0.02 -0.06 -0.04 2.71 2.52 2bvcA1 ASP 74 HB3 -0.20 0.06 0.12 -0.04 2.70 2.64 2bvcA1 PRO 75 HA 0.03 0.05 0.25 -0.51 4.44 4.26 2bvcA1 PRO 75 HB2 0.03 0.07 -0.43 -0.04 2.28 1.91 2bvcA1 PRO 75 HB3 0.12 -0.04 -0.24 -0.04 2.02 1.81 2bvcA1 PRO 75 HG2 0.06 0.17 -0.03 -0.04 2.03 2.19 2bvcA1 PRO 75 HG3 0.10 -0.01 -0.08 -0.04 2.03 2.00 2bvcA1 PRO 75 HD2 0.10 0.14 0.16 -0.04 3.68 4.04 2bvcA1 PRO 75 HD3 0.18 0.16 -0.11 -0.04 3.65 3.83 2bvcA1 GLU 76 H 0.04 0.07 -0.39 -0.55 8.60 7.77 2bvcA1 GLU 76 HA -0.02 0.15 0.48 -0.75 4.29 4.15 2bvcA1 GLU 76 HB2 0.08 -0.05 -0.04 -0.04 2.09 2.04 2bvcA1 GLU 76 HB3 -0.01 0.02 0.07 -0.04 1.99 2.02 2bvcA1 GLU 76 HG2 0.06 0.02 0.01 -0.04 2.34 2.38 2bvcA1 GLU 76 HG3 0.14 -0.05 0.01 -0.04 2.34 2.39 2bvcA1 THR 77 H -0.04 0.41 -0.25 -0.55 8.28 7.85 2bvcA1 THR 77 HA -0.06 0.22 0.60 -0.75 4.39 4.39 2bvcA1 THR 77 HB -0.05 -0.01 0.16 -0.04 4.32 4.38 2bvcA1 THR 77 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 2bvcA1 ALA 78 H -0.05 0.22 -0.35 -0.55 8.40 7.67 2bvcA1 ALA 78 HA -0.07 0.31 0.66 -0.75 4.34 4.49 2bvcA1 ALA 78 HB3 -0.04 -0.03 0.04 -0.04 1.41 1.34 2bvcA1 ARG 79 H -0.06 0.57 0.42 -0.55 8.46 8.83 2bvcA1 ARG 79 HA -0.04 0.13 0.76 -0.75 4.34 4.43 2bvcA1 ARG 79 HB2 -0.03 -0.09 0.00 -0.04 1.90 1.74 2bvcA1 ARG 79 HB3 -0.02 0.07 0.11 -0.04 1.80 1.92 2bvcA1 ARG 79 HG2 -0.06 -0.01 -0.56 -0.04 1.67 1.00 2bvcA1 ARG 79 HG3 -0.05 -0.05 -0.06 -0.04 1.67 1.47 2bvcA1 ARG 79 HD2 -0.05 0.09 0.01 -0.04 3.22 3.23 2bvcA1 ARG 79 HD3 -0.07 0.13 -0.02 -0.04 3.22 3.22 2bvcA1 ILE 80 H -0.03 0.19 0.17 -0.55 8.25 8.02 2bvcA1 ILE 80 HA -0.03 0.09 0.84 -0.75 4.18 4.33 2bvcA1 ILE 80 HB -0.03 0.04 0.12 -0.04 1.89 1.98 2bvcA1 ILE 80 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.42 2bvcA1 ILE 80 HG13 -0.01 0.03 0.01 -0.04 1.21 1.19 2bvcA1 ILE 80 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.82 2bvcA1 ILE 80 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 2bvcA1 ASP 81 H -0.01 0.62 0.37 -0.55 8.40 8.83 2bvcA1 ASP 81 HA 0.00 0.14 0.56 -0.75 4.63 4.57 2bvcA1 ASP 81 HB2 0.02 -0.01 0.04 -0.04 2.71 2.72 2bvcA1 ASP 81 HB3 0.04 -0.02 0.17 -0.04 2.70 2.85 2bvcA1 PRO 82 HA -0.21 0.17 0.43 -0.51 4.44 4.32 2bvcA1 PRO 82 HB2 -0.92 -0.00 -0.02 -0.04 2.28 1.30 2bvcA1 PRO 82 HB3 -0.32 0.06 0.07 -0.04 2.02 1.78 2bvcA1 PRO 82 HG2 -0.81 -0.01 0.02 -0.04 2.03 1.19 2bvcA1 PRO 82 HG3 -0.25 0.15 0.05 -0.04 2.03 1.95 2bvcA1 PRO 82 HD2 -0.39 -0.00 0.15 -0.04 3.68 3.39 2bvcA1 PRO 82 HD3 -0.07 0.20 0.27 -0.04 3.65 4.01 2bvcA1 PHE 83 H -0.09 -0.06 -0.30 -0.55 8.34 7.33 2bvcA1 PHE 83 HA 0.01 0.26 0.64 -0.75 4.62 4.77 2bvcA1 PHE 83 HB2 -0.01 -0.05 -0.05 -0.04 3.15 3.00 2bvcA1 PHE 83 HB3 -0.02 0.02 -0.04 -0.04 3.06 2.98 2bvcA1 PHE 83 HD2 -0.05 0.02 -0.11 -0.04 7.28 7.10 2bvcA1 PHE 83 HE2 -0.26 0.01 -0.15 -0.04 7.38 6.94 2bvcA1 PHE 83 HZ -0.18 0.07 0.05 -0.04 7.32 7.22 2bvcA1 ARG 84 H 0.13 -0.01 -0.07 -0.55 8.46 7.96 2bvcA1 ARG 84 HA 0.10 0.03 0.44 -0.75 4.34 4.15 2bvcA1 ARG 84 HB2 0.09 0.03 0.05 -0.04 1.90 2.02 2bvcA1 ARG 84 HB3 0.08 0.01 -0.03 -0.04 1.80 1.82 2bvcA1 ARG 84 HG2 0.07 -0.00 -0.02 -0.04 1.67 1.67 2bvcA1 ARG 84 HG3 0.14 -0.05 -0.06 -0.04 1.67 1.65 2bvcA1 ARG 84 HD2 0.08 0.00 -0.07 -0.04 3.22 3.19 2bvcA1 ARG 84 HD3 0.08 -0.00 -0.04 -0.04 3.22 3.22 2bvcA1 ALA 85 H 0.07 0.08 0.16 -0.55 8.40 8.16 2bvcA1 ALA 85 HA 0.05 0.14 0.41 -0.75 4.34 4.20 2bvcA1 ALA 85 HB3 0.05 -0.01 0.09 -0.04 1.41 1.50 2bvcA1 ALA 86 H 0.09 0.01 -0.11 -0.55 8.40 7.84 2bvcA1 ALA 86 HA 0.11 0.10 0.71 -0.75 4.34 4.50 2bvcA1 ALA 86 HB3 0.26 -0.01 0.03 -0.04 1.41 1.65 2bvcA1 LYS 87 H 0.06 0.17 0.15 -0.55 8.42 8.25 2bvcA1 LYS 87 HA 0.04 0.14 0.29 -0.75 4.32 4.04 2bvcA1 LYS 87 HB2 0.02 0.08 0.16 -0.04 1.87 2.10 2bvcA1 LYS 87 HB3 0.02 -0.11 0.23 -0.04 1.79 1.88 2bvcA1 LYS 87 HG2 0.01 0.09 -0.25 -0.04 1.46 1.27 2bvcA1 LYS 87 HG3 0.01 -0.05 -0.14 -0.04 1.46 1.24 2bvcA1 LYS 87 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2bvcA1 LYS 87 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 2bvcA1 LYS 87 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 2bvcA1 LYS 87 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 2bvcA1 THR 88 H 0.04 0.28 0.26 -0.55 8.28 8.31 2bvcA1 THR 88 HA 0.07 0.26 1.05 -0.75 4.39 5.02 2bvcA1 THR 88 HB 0.05 -0.08 0.09 -0.04 4.32 4.35 2bvcA1 THR 88 HG23 0.04 -0.03 -0.27 -0.04 1.22 0.92 2bvcA1 LEU 89 H -0.02 0.62 0.40 -0.55 8.37 8.83 2bvcA1 LEU 89 HA -0.04 0.21 1.00 -0.75 4.35 4.76 2bvcA1 LEU 89 HB2 -0.05 0.00 -0.02 -0.04 1.64 1.54 2bvcA1 LEU 89 HB3 -0.13 -0.03 0.16 -0.04 1.64 1.60 2bvcA1 LEU 89 HG -0.13 0.03 -0.33 -0.04 1.64 1.16 2bvcA1 LEU 89 HD13 -0.04 0.05 -0.27 -0.04 0.93 0.62 2bvcA1 LEU 89 HD23 -0.12 -0.03 -0.10 -0.04 0.89 0.60 2bvcA1 ASN 90 H -0.06 0.74 0.33 -0.55 8.53 8.99 2bvcA1 ASN 90 HA -0.10 0.13 0.94 -0.75 4.76 4.97 2bvcA1 ASN 90 HB2 -0.09 0.07 0.12 -0.04 2.88 2.93 2bvcA1 ASN 90 HB3 -0.15 0.00 -0.01 -0.04 2.79 2.60 2bvcA1 ASN 90 HD21 -0.02 -0.09 -0.05 -0.04 7.03 6.83 2bvcA1 ASN 90 HD22 -0.09 0.08 -0.08 -0.04 7.74 7.61 2bvcA1 ILE 91 H -0.05 0.60 0.30 -0.55 8.25 8.55 2bvcA1 ILE 91 HA -0.07 0.21 0.65 -0.75 4.18 4.21 2bvcA1 ILE 91 HB 0.04 -0.03 -0.03 -0.04 1.89 1.82 2bvcA1 ILE 91 HG12 -0.09 0.01 -0.13 -0.04 1.49 1.24 2bvcA1 ILE 91 HG13 -0.14 -0.03 -0.79 -0.04 1.21 0.21 2bvcA1 ILE 91 HG23 -0.26 0.03 -0.20 -0.04 0.93 0.46 2bvcA1 ILE 91 HD13 -0.28 -0.02 -0.17 -0.04 0.88 0.37 2bvcA1 ASN 92 H -0.07 0.18 0.08 -0.55 8.53 8.17 2bvcA1 ASN 92 HA 0.07 0.20 0.81 -0.75 4.76 5.09 2bvcA1 ASN 92 HB2 -0.11 -0.03 0.11 -0.04 2.88 2.80 2bvcA1 ASN 92 HB3 -0.13 0.01 0.02 -0.04 2.79 2.65 2bvcA1 ASN 92 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 2bvcA1 ASN 92 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.65 2bvcA1 PHE 93 H 0.16 0.52 0.40 -0.55 8.34 8.86 2bvcA1 PHE 93 HA -0.11 0.12 0.84 -0.75 4.62 4.72 2bvcA1 PHE 93 HB2 -0.04 0.06 -0.06 -0.04 3.15 3.07 2bvcA1 PHE 93 HB3 -0.03 0.03 -0.14 -0.04 3.06 2.87 2bvcA1 PHE 93 HD2 -0.08 0.01 -0.51 -0.04 7.28 6.65 2bvcA1 PHE 93 HE2 -0.12 0.07 -0.13 -0.04 7.38 7.16 2bvcA1 PHE 93 HZ -0.06 -0.02 -0.14 -0.04 7.32 7.06 2bvcA1 PHE 94 H 0.23 0.89 0.31 -0.55 8.34 9.21 2bvcA1 PHE 94 HA 0.04 -0.01 0.87 -0.75 4.62 4.77 2bvcA1 PHE 94 HB2 0.20 0.13 0.12 -0.04 3.15 3.55 2bvcA1 PHE 94 HB3 0.05 0.01 0.02 -0.04 3.06 3.10 2bvcA1 PHE 94 HD2 -0.02 0.04 -0.08 -0.04 7.28 7.18 2bvcA1 PHE 94 HE2 -0.03 0.04 -0.14 -0.04 7.38 7.21 2bvcA1 PHE 94 HZ -0.00 -0.03 -0.05 -0.04 7.32 7.20 2bvcA1 VAL 95 H 0.15 0.02 0.21 -0.55 8.24 8.07 2bvcA1 VAL 95 HA 0.13 0.36 0.94 -0.75 4.13 4.81 2bvcA1 VAL 95 HB 0.10 -0.13 0.15 -0.04 2.12 2.20 2bvcA1 VAL 95 HG13 -0.10 0.02 -0.05 -0.04 0.97 0.80 2bvcA1 VAL 95 HG23 0.06 0.01 -0.03 -0.04 0.95 0.95 2bvcA1 HIS 96 H 0.12 0.78 0.33 -0.55 8.41 9.10 2bvcA1 HIS 96 HA 0.02 0.10 0.90 -0.75 4.63 4.89 2bvcA1 HIS 96 HB2 0.01 -0.03 -0.22 -0.04 3.26 2.97 2bvcA1 HIS 96 HB3 -0.01 0.08 -0.26 -0.04 3.20 2.97 2bvcA1 HIS 96 HD2 0.12 0.02 -0.59 -0.04 6.97 6.47 2bvcA1 HIS 96 HE1 -0.07 -0.02 -0.06 -0.04 7.75 7.57 2bvcA1 ASP 97 H 0.04 0.68 0.11 -0.55 8.40 8.69 2bvcA1 ASP 97 HA -0.10 0.14 0.64 -0.75 4.63 4.56 2bvcA1 ASP 97 HB2 0.04 0.09 0.10 -0.04 2.71 2.90 2bvcA1 ASP 97 HB3 0.06 -0.16 0.15 -0.04 2.70 2.70 2bvcA1 PRO 98 HA -0.13 0.21 0.38 -0.51 4.44 4.40 2bvcA1 PRO 98 HB2 -0.41 0.03 -0.05 -0.04 2.28 1.81 2bvcA1 PRO 98 HB3 -0.23 0.02 -0.14 -0.04 2.02 1.62 2bvcA1 PRO 98 HG2 -0.50 -0.02 -0.02 -0.04 2.03 1.45 2bvcA1 PRO 98 HG3 -0.28 0.29 -0.09 -0.04 2.03 1.91 2bvcA1 PRO 98 HD2 -0.06 -0.00 0.23 -0.04 3.68 3.81 2bvcA1 PRO 98 HD3 -0.19 0.20 0.32 -0.04 3.65 3.94 2bvcA1 PHE 99 H 0.05 -0.04 -0.22 -0.55 8.34 7.58 2bvcA1 PHE 99 HA -0.02 0.25 0.82 -0.75 4.62 4.91 2bvcA1 PHE 99 HB2 -0.02 -0.10 0.11 -0.04 3.15 3.10 2bvcA1 PHE 99 HB3 -0.01 0.05 -0.03 -0.04 3.06 3.02 2bvcA1 PHE 99 HD2 -0.03 0.00 0.01 -0.04 7.28 7.23 2bvcA1 PHE 99 HE2 -0.03 0.01 -0.01 -0.04 7.38 7.30 2bvcA1 PHE 99 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.24 2bvcA1 THR 100 H 0.15 -0.03 0.01 -0.55 8.28 7.85 2bvcA1 THR 100 HA 0.08 0.19 0.47 -0.75 4.39 4.38 2bvcA1 THR 100 HB 0.05 0.08 0.08 -0.04 4.32 4.49 2bvcA1 THR 100 HG23 0.06 0.00 0.01 -0.04 1.22 1.26 2bvcA1 LEU 101 H 0.05 0.14 -0.32 -0.55 8.37 7.70 2bvcA1 LEU 101 HA 0.06 0.21 0.21 -0.75 4.35 4.07 2bvcA1 LEU 101 HB2 0.02 0.12 0.17 -0.04 1.64 1.91 2bvcA1 LEU 101 HB3 -0.02 -0.01 0.11 -0.04 1.64 1.67 2bvcA1 LEU 101 HG 0.02 -0.01 -0.56 -0.04 1.64 1.04 2bvcA1 LEU 101 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 2bvcA1 LEU 101 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.72 2bvcA1 GLU 102 H 0.08 -0.15 -0.38 -0.55 8.60 7.60 2bvcA1 GLU 102 HA 0.10 0.19 0.53 -0.75 4.29 4.36 2bvcA1 GLU 102 HB2 0.04 -0.15 0.03 -0.04 2.09 1.96 2bvcA1 GLU 102 HB3 0.01 0.12 0.05 -0.04 1.99 2.13 2bvcA1 GLU 102 HG2 0.04 0.01 -0.09 -0.04 2.34 2.26 2bvcA1 GLU 102 HG3 0.02 -0.04 0.00 -0.04 2.34 2.29 2bvcA1 PRO 103 HA -0.73 0.17 0.60 -0.51 4.44 3.97 2bvcA1 PRO 103 HB2 -0.16 0.01 -0.02 -0.04 2.28 2.08 2bvcA1 PRO 103 HB3 -0.30 0.01 0.12 -0.04 2.02 1.80 2bvcA1 PRO 103 HG2 -0.11 0.04 0.08 -0.04 2.03 2.00 2bvcA1 PRO 103 HG3 -0.12 0.08 0.09 -0.04 2.03 2.03 2bvcA1 PRO 103 HD2 -0.04 0.06 0.20 -0.04 3.68 3.86 2bvcA1 PRO 103 HD3 0.04 0.19 0.23 -0.04 3.65 4.08 2bvcA1 TYR 104 H -0.11 0.57 0.30 -0.55 8.29 8.50 2bvcA1 TYR 104 HA -0.14 0.04 0.48 -0.75 4.56 4.19 2bvcA1 TYR 104 HB2 -0.17 0.06 -0.24 -0.04 3.06 2.67 2bvcA1 TYR 104 HB3 -0.21 -0.07 0.05 -0.04 2.98 2.72 2bvcA1 TYR 104 HD2 -0.37 0.02 -0.10 -0.04 7.15 6.65 2bvcA1 TYR 104 HE2 -0.81 0.06 -0.07 -0.04 6.85 5.99 2bvcA1 SER 105 H -0.21 0.15 0.15 -0.55 8.46 8.00 2bvcA1 SER 105 HA -0.21 0.19 0.36 -0.75 4.49 4.08 2bvcA1 SER 105 HB2 -0.16 -0.04 0.08 -0.04 3.95 3.79 2bvcA1 SER 105 HB3 -0.13 0.06 0.11 -0.04 3.93 3.93 2bvcA1 ARG 106 H -1.27 0.03 -0.33 -0.55 8.46 6.34 2bvcA1 ARG 106 HA -0.28 0.22 0.81 -0.75 4.34 4.33 2bvcA1 ARG 106 HB2 -0.78 -0.01 0.06 -0.04 1.90 1.14 2bvcA1 ARG 106 HB3 -0.14 0.09 0.19 -0.04 1.80 1.90 2bvcA1 ARG 106 HG2 -0.16 -0.02 -0.13 -0.04 1.67 1.32 2bvcA1 ARG 106 HG3 -0.35 -0.16 -0.24 -0.04 1.67 0.87 2bvcA1 ARG 106 HD2 0.04 0.08 0.10 -0.04 3.22 3.41 2bvcA1 ARG 106 HD3 -0.01 0.00 -0.11 -0.04 3.22 3.06 2bvcA1 ASP 107 H -0.30 0.38 -0.34 -0.55 8.40 7.59 2bvcA1 ASP 107 HA 0.04 0.27 0.81 -0.75 4.63 5.00 2bvcA1 ASP 107 HB2 0.07 0.02 0.17 -0.04 2.71 2.93 2bvcA1 ASP 107 HB3 -0.04 0.17 0.26 -0.04 2.70 3.05 2bvcA1 PRO 108 HA -0.15 0.11 0.32 -0.51 4.44 4.20 2bvcA1 PRO 108 HB2 -0.24 -0.03 -0.01 -0.04 2.28 1.96 2bvcA1 PRO 108 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 2bvcA1 PRO 108 HG2 0.08 0.23 -0.16 -0.04 2.03 2.14 2bvcA1 PRO 108 HG3 0.08 0.11 -0.06 -0.04 2.03 2.12 2bvcA1 PRO 108 HD2 0.09 0.08 0.17 -0.04 3.68 3.98 2bvcA1 PRO 108 HD3 0.20 0.41 0.13 -0.04 3.65 4.35 2bvcA1 ARG 109 H -0.28 0.16 -0.16 -0.55 8.46 7.63 2bvcA1 ARG 109 HA -0.40 0.06 0.47 -0.75 4.34 3.72 2bvcA1 ARG 109 HB2 -0.23 0.00 0.11 -0.04 1.90 1.74 2bvcA1 ARG 109 HB3 -0.36 0.05 0.03 -0.04 1.80 1.48 2bvcA1 ARG 109 HG2 -1.58 -0.01 0.00 -0.04 1.67 0.04 2bvcA1 ARG 109 HG3 -0.62 -0.06 0.10 -0.04 1.67 1.05 2bvcA1 ARG 109 HD2 -0.28 -0.02 0.01 -0.04 3.22 2.89 2bvcA1 ARG 109 HD3 -0.39 0.26 0.07 -0.04 3.22 3.11 2bvcA1 ASN 110 H -0.00 0.10 -0.20 -0.55 8.53 7.88 2bvcA1 ASN 110 HA 0.03 0.04 0.58 -0.75 4.76 4.65 2bvcA1 ASN 110 HB2 -0.02 -0.10 0.18 -0.04 2.88 2.89 2bvcA1 ASN 110 HB3 -0.11 0.25 0.15 -0.04 2.79 3.04 2bvcA1 ASN 110 HD21 -0.13 -0.02 -0.19 -0.04 7.03 6.65 2bvcA1 ASN 110 HD22 -0.15 0.28 -0.13 -0.04 7.74 7.70 2bvcA1 ILE 111 H -0.16 0.33 -0.23 -0.55 8.25 7.64 2bvcA1 ILE 111 HA -0.26 0.18 0.43 -0.75 4.18 3.77 2bvcA1 ILE 111 HB -0.30 0.08 0.07 -0.04 1.89 1.70 2bvcA1 ILE 111 HG12 -0.26 0.12 -0.05 -0.04 1.49 1.26 2bvcA1 ILE 111 HG13 -0.47 -0.06 -0.04 -0.04 1.21 0.59 2bvcA1 ILE 111 HG23 -0.92 0.03 -0.10 -0.04 0.93 -0.10 2bvcA1 ILE 111 HD13 -0.36 0.07 0.05 -0.04 0.88 0.60 2bvcA1 ALA 112 H -0.06 0.38 -0.13 -0.55 8.40 8.05 2bvcA1 ALA 112 HA -0.01 0.05 0.45 -0.75 4.34 4.07 2bvcA1 ALA 112 HB3 0.12 0.01 0.10 -0.04 1.41 1.60 2bvcA1 ARG 113 H 0.03 0.42 -0.23 -0.55 8.46 8.13 2bvcA1 ARG 113 HA 0.01 -0.05 0.47 -0.75 4.34 4.02 2bvcA1 ARG 113 HB2 0.06 0.14 0.24 -0.04 1.90 2.29 2bvcA1 ARG 113 HB3 -0.07 0.12 0.09 -0.04 1.80 1.90 2bvcA1 ARG 113 HG2 -0.04 -0.05 0.08 -0.04 1.67 1.61 2bvcA1 ARG 113 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 2bvcA1 ARG 113 HD2 -0.16 0.01 -0.02 -0.04 3.22 3.01 2bvcA1 ARG 113 HD3 -0.32 -0.00 0.01 -0.04 3.22 2.87 2bvcA1 LYS 114 H -0.06 0.62 -0.08 -0.55 8.42 8.34 2bvcA1 LYS 114 HA -0.02 0.00 0.48 -0.75 4.32 4.02 2bvcA1 LYS 114 HB2 -0.12 0.15 0.22 -0.04 1.87 2.08 2bvcA1 LYS 114 HB3 -0.06 -0.02 0.01 -0.04 1.79 1.67 2bvcA1 LYS 114 HG2 -0.07 -0.09 0.02 -0.04 1.46 1.29 2bvcA1 LYS 114 HG3 -0.10 0.12 0.05 -0.04 1.46 1.49 2bvcA1 LYS 114 HD2 -0.09 0.11 -0.07 -0.04 1.69 1.60 2bvcA1 LYS 114 HD3 -0.09 -0.10 -0.03 -0.04 1.68 1.41 2bvcA1 LYS 114 HE2 -0.16 -0.14 -0.12 -0.04 2.99 2.53 2bvcA1 LYS 114 HE3 -0.20 0.08 0.09 -0.04 2.99 2.93 2bvcA1 ALA 115 H -0.03 0.57 -0.12 -0.55 8.40 8.27 2bvcA1 ALA 115 HA 0.09 0.04 0.43 -0.75 4.34 4.15 2bvcA1 ALA 115 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 2bvcA1 GLU 116 H 0.04 0.48 -0.11 -0.55 8.60 8.46 2bvcA1 GLU 116 HA 0.06 -0.03 0.46 -0.75 4.29 4.02 2bvcA1 GLU 116 HB2 0.01 0.16 0.18 -0.04 2.09 2.40 2bvcA1 GLU 116 HB3 0.00 -0.01 0.09 -0.04 1.99 2.03 2bvcA1 GLU 116 HG2 0.04 -0.09 0.12 -0.04 2.34 2.36 2bvcA1 GLU 116 HG3 0.03 0.29 0.15 -0.04 2.34 2.76 2bvcA1 ASN 117 H 0.03 0.45 -0.15 -0.55 8.53 8.32 2bvcA1 ASN 117 HA 0.02 0.02 0.59 -0.75 4.76 4.63 2bvcA1 ASN 117 HB2 0.02 0.14 0.19 -0.04 2.88 3.19 2bvcA1 ASN 117 HB3 0.02 -0.03 0.05 -0.04 2.79 2.78 2bvcA1 ASN 117 HD21 -0.03 -0.06 0.00 -0.04 7.03 6.90 2bvcA1 ASN 117 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 2bvcA1 TYR 118 H 0.16 0.61 -0.08 -0.55 8.29 8.44 2bvcA1 TYR 118 HA 0.01 0.02 0.51 -0.75 4.56 4.34 2bvcA1 TYR 118 HB2 0.01 0.06 0.08 -0.04 3.06 3.16 2bvcA1 TYR 118 HB3 0.02 0.08 0.14 -0.04 2.98 3.18 2bvcA1 TYR 118 HD2 0.03 0.00 -0.08 -0.04 7.15 7.06 2bvcA1 TYR 118 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.69 2bvcA1 LEU 119 H 0.11 0.54 -0.13 -0.55 8.37 8.34 2bvcA1 LEU 119 HA -0.08 -0.02 0.39 -0.75 4.35 3.89 2bvcA1 LEU 119 HB2 0.10 -0.01 0.05 -0.04 1.64 1.74 2bvcA1 LEU 119 HB3 0.05 0.18 0.11 -0.04 1.64 1.94 2bvcA1 LEU 119 HG 0.02 0.21 -0.54 -0.04 1.64 1.29 2bvcA1 LEU 119 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.81 2bvcA1 LEU 119 HD23 0.06 -0.01 -0.35 -0.04 0.89 0.54 2bvcA1 ILE 120 H -0.01 0.36 -0.19 -0.55 8.25 7.86 2bvcA1 ILE 120 HA -0.02 0.14 0.54 -0.75 4.18 4.08 2bvcA1 ILE 120 HB -0.01 0.13 0.22 -0.04 1.89 2.19 2bvcA1 ILE 120 HG12 0.00 -0.10 0.20 -0.04 1.49 1.56 2bvcA1 ILE 120 HG13 0.00 0.09 0.19 -0.04 1.21 1.46 2bvcA1 ILE 120 HG23 -0.01 -0.03 -0.01 -0.04 0.93 0.85 2bvcA1 ILE 120 HD13 0.00 -0.03 0.07 -0.04 0.88 0.89 2bvcA1 SER 121 H -0.07 0.44 -0.14 -0.55 8.46 8.14 2bvcA1 SER 121 HA -0.05 -0.01 0.33 -0.75 4.49 4.00 2bvcA1 SER 121 HB2 -0.03 -0.08 0.12 -0.04 3.95 3.92 2bvcA1 SER 121 HB3 -0.02 0.05 0.16 -0.04 3.93 4.08 2bvcA1 THR 122 H -0.20 0.38 -0.49 -0.55 8.28 7.42 2bvcA1 THR 122 HA -0.15 0.08 0.57 -0.75 4.39 4.14 2bvcA1 THR 122 HB -0.12 -0.06 0.10 -0.04 4.32 4.20 2bvcA1 THR 122 HG23 -0.58 0.09 0.00 -0.04 1.22 0.69 2bvcA1 GLY 123 H -0.06 0.50 -0.09 -0.55 8.43 8.22 2bvcA1 GLY 123 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 2bvcA1 GLY 123 HA3 -0.02 0.10 0.60 -0.51 4.01 4.18 2bvcA1 ILE 124 H -0.04 0.08 -0.50 -0.55 8.25 7.25 2bvcA1 ILE 124 HA 0.01 0.05 0.33 -0.75 4.18 3.81 2bvcA1 ILE 124 HB 0.00 0.00 0.06 -0.04 1.89 1.92 2bvcA1 ILE 124 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.43 2bvcA1 ILE 124 HG13 -0.01 0.09 -0.06 -0.04 1.21 1.19 2bvcA1 ILE 124 HG23 0.05 -0.02 -0.17 -0.04 0.93 0.75 2bvcA1 ILE 124 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.84 2bvcA1 ALA 125 H 0.01 0.36 -0.06 -0.55 8.40 8.15 2bvcA1 ALA 125 HA 0.04 0.10 0.47 -0.75 4.34 4.19 2bvcA1 ALA 125 HB3 0.06 0.03 -0.12 -0.04 1.41 1.35 2bvcA1 ASP 126 H 0.06 0.35 0.39 -0.55 8.40 8.65 2bvcA1 ASP 126 HA 0.02 0.27 0.90 -0.75 4.63 5.06 2bvcA1 ASP 126 HB2 0.02 0.02 0.19 -0.04 2.71 2.90 2bvcA1 ASP 126 HB3 0.02 0.08 0.07 -0.04 2.70 2.83 2bvcA1 THR 127 H 0.05 0.34 0.25 -0.55 8.28 8.36 2bvcA1 THR 127 HA -0.08 0.14 0.85 -0.75 4.39 4.54 2bvcA1 THR 127 HB -0.15 -0.05 0.04 -0.04 4.32 4.12 2bvcA1 THR 127 HG23 -0.82 -0.00 -0.16 -0.04 1.22 0.19 2bvcA1 ALA 128 H -0.03 0.15 0.16 -0.55 8.40 8.13 2bvcA1 ALA 128 HA 0.01 0.30 1.03 -0.75 4.34 4.92 2bvcA1 ALA 128 HB3 0.20 0.01 0.08 -0.04 1.41 1.65 2bvcA1 TYR 129 H 0.03 0.70 0.25 -0.55 8.29 8.73 2bvcA1 TYR 129 HA 0.16 0.14 0.73 -0.75 4.56 4.84 2bvcA1 TYR 129 HB2 -0.15 0.03 0.04 -0.04 3.06 2.94 2bvcA1 TYR 129 HB3 0.05 0.03 -0.20 -0.04 2.98 2.82 2bvcA1 TYR 129 HD2 -0.34 -0.01 -0.40 -0.04 7.15 6.36 2bvcA1 TYR 129 HE2 -0.62 -0.03 -0.13 -0.04 6.85 6.03 2bvcA1 PHE 130 H 0.42 0.66 0.30 -0.55 8.34 9.16 2bvcA1 PHE 130 HA -0.05 0.36 1.00 -0.75 4.62 5.18 2bvcA1 PHE 130 HB2 -0.17 -0.02 0.11 -0.04 3.15 3.02 2bvcA1 PHE 130 HB3 -0.58 0.02 -0.07 -0.04 3.06 2.38 2bvcA1 PHE 130 HD2 -0.33 0.02 -0.18 -0.04 7.28 6.75 2bvcA1 PHE 130 HE2 0.07 -0.03 -0.06 -0.04 7.38 7.32 2bvcA1 PHE 130 HZ 0.16 0.03 -0.00 -0.04 7.32 7.47 2bvcA1 GLY 131 H 0.03 0.78 0.24 -0.55 8.43 8.94 2bvcA1 GLY 131 HA2 0.07 0.14 0.88 -0.51 4.01 4.59 2bvcA1 GLY 131 HA3 0.04 -0.01 0.38 -0.51 4.01 3.91 2bvcA1 ALA 132 H -0.07 0.20 0.06 -0.55 8.40 8.05 2bvcA1 ALA 132 HA 0.11 0.44 1.01 -0.75 4.34 5.14 2bvcA1 ALA 132 HB3 0.19 -0.01 -0.07 -0.04 1.41 1.47 2bvcA1 GLU 133 H 0.08 0.60 0.09 -0.55 8.60 8.83 2bvcA1 GLU 133 HA -0.06 0.15 0.84 -0.75 4.29 4.47 2bvcA1 GLU 133 HB2 -0.04 -0.07 0.19 -0.04 2.09 2.14 2bvcA1 GLU 133 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 2bvcA1 GLU 133 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.14 2bvcA1 GLU 133 HG3 0.11 0.06 -0.20 -0.04 2.34 2.27 2bvcA1 ALA 134 H 0.03 0.23 -0.01 -0.55 8.40 8.10 2bvcA1 ALA 134 HA 0.20 0.24 0.79 -0.75 4.34 4.82 2bvcA1 ALA 134 HB3 0.46 -0.00 0.07 -0.04 1.41 1.89 2bvcA1 GLU 135 H 0.07 0.48 0.30 -0.55 8.60 8.91 2bvcA1 GLU 135 HA -0.08 0.15 0.77 -0.75 4.29 4.37 2bvcA1 GLU 135 HB2 -0.05 -0.05 0.20 -0.04 2.09 2.15 2bvcA1 GLU 135 HB3 -0.20 -0.04 0.16 -0.04 1.99 1.87 2bvcA1 GLU 135 HG2 -0.10 -0.04 0.00 -0.04 2.34 2.16 2bvcA1 GLU 135 HG3 -0.06 0.03 -0.01 -0.04 2.34 2.26 2bvcA1 PHE 136 H -0.66 0.44 0.41 -0.55 8.34 7.98 2bvcA1 PHE 136 HA -0.38 0.19 0.68 -0.75 4.62 4.35 2bvcA1 PHE 136 HB2 -0.88 0.00 -0.05 -0.04 3.15 2.19 2bvcA1 PHE 136 HB3 -1.74 0.11 -0.26 -0.04 3.06 1.14 2bvcA1 PHE 136 HD2 -0.27 0.15 -0.34 -0.04 7.28 6.78 2bvcA1 PHE 136 HE2 -0.09 -0.04 -0.17 -0.04 7.38 7.05 2bvcA1 PHE 136 HZ -0.13 -0.04 -0.16 -0.04 7.32 6.95 2bvcA1 TYR 137 H -0.08 0.56 0.30 -0.55 8.29 8.52 2bvcA1 TYR 137 HA -0.46 0.17 0.82 -0.75 4.56 4.34 2bvcA1 TYR 137 HB2 -0.66 -0.02 0.11 -0.04 3.06 2.45 2bvcA1 TYR 137 HB3 -1.56 0.05 -0.18 -0.04 2.98 1.25 2bvcA1 TYR 137 HD2 -0.14 0.08 -0.32 -0.04 7.15 6.73 2bvcA1 TYR 137 HE2 0.10 0.16 -0.21 -0.04 6.85 6.85 2bvcA1 ILE 138 H -0.39 0.69 0.13 -0.55 8.25 8.12 2bvcA1 ILE 138 HA -0.07 0.10 0.81 -0.75 4.18 4.27 2bvcA1 ILE 138 HB -0.57 -0.03 0.23 -0.04 1.89 1.49 2bvcA1 ILE 138 HG12 0.11 -0.00 -0.12 -0.04 1.49 1.43 2bvcA1 ILE 138 HG13 -0.15 0.02 -0.13 -0.04 1.21 0.91 2bvcA1 ILE 138 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 2bvcA1 ILE 138 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.61 2bvcA1 PHE 139 H 0.04 0.56 0.24 -0.55 8.34 8.63 2bvcA1 PHE 139 HA 0.16 0.08 0.79 -0.75 4.62 4.90 2bvcA1 PHE 139 HB2 0.12 0.13 0.10 -0.04 3.15 3.45 2bvcA1 PHE 139 HB3 0.14 -0.03 0.28 -0.04 3.06 3.40 2bvcA1 PHE 139 HD2 0.17 0.03 -0.07 -0.04 7.28 7.37 2bvcA1 PHE 139 HE2 0.08 -0.01 -0.09 -0.04 7.38 7.32 2bvcA1 PHE 139 HZ -0.49 -0.02 -0.15 -0.04 7.32 6.62 2bvcA1 ASP 140 H 0.30 0.56 0.57 -0.55 8.40 9.29 2bvcA1 ASP 140 HA 0.12 0.22 0.97 -0.75 4.63 5.18 2bvcA1 ASP 140 HB2 0.14 -0.03 -0.03 -0.04 2.71 2.75 2bvcA1 ASP 140 HB3 0.08 0.04 0.08 -0.04 2.70 2.86 2bvcA1 SER 141 H 0.16 0.28 0.29 -0.55 8.46 8.65 2bvcA1 SER 141 HA 0.07 0.16 0.57 -0.75 4.49 4.53 2bvcA1 SER 141 HB2 0.04 0.02 0.04 -0.04 3.95 4.01 2bvcA1 SER 141 HB3 0.05 0.12 -0.34 -0.04 3.93 3.72 2bvcA1 VAL 142 H 0.08 0.33 0.19 -0.55 8.24 8.28 2bvcA1 VAL 142 HA 0.07 0.33 0.74 -0.75 4.13 4.51 2bvcA1 VAL 142 HB 0.14 0.03 -0.00 -0.04 2.12 2.24 2bvcA1 VAL 142 HG13 0.20 -0.01 -0.08 -0.04 0.97 1.05 2bvcA1 VAL 142 HG23 0.23 -0.00 -0.05 -0.04 0.95 1.09 2bvcA1 SER 143 H 0.12 0.56 0.35 -0.55 8.46 8.95 2bvcA1 SER 143 HA -0.20 0.13 0.51 -0.75 4.49 4.18 2bvcA1 SER 143 HB2 0.13 -0.00 0.06 -0.04 3.95 4.09 2bvcA1 SER 143 HB3 0.04 0.09 0.06 -0.04 3.93 4.07 2bvcA1 PHE 144 H -0.64 0.36 0.22 -0.55 8.34 7.73 2bvcA1 PHE 144 HA -1.35 0.08 0.44 -0.75 4.62 3.04 2bvcA1 PHE 144 HB2 -0.26 0.14 0.23 -0.04 3.15 3.22 2bvcA1 PHE 144 HB3 -0.20 -0.01 0.10 -0.04 3.06 2.92 2bvcA1 PHE 144 HD2 -0.10 0.01 -0.33 -0.04 7.28 6.82 2bvcA1 PHE 144 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 2bvcA1 PHE 144 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 2bvcA1 ASP 145 H -0.37 0.51 0.38 -0.55 8.40 8.38 2bvcA1 ASP 145 HA 0.05 0.11 0.31 -0.75 4.63 4.34 2bvcA1 ASP 145 HB2 0.03 -0.03 0.17 -0.04 2.71 2.84 2bvcA1 ASP 145 HB3 -0.00 0.14 0.05 -0.04 2.70 2.85 2bvcA1 SER 146 H 0.04 0.24 0.11 -0.55 8.46 8.30 2bvcA1 SER 146 HA 0.03 0.13 0.87 -0.75 4.49 4.77 2bvcA1 SER 146 HB2 0.02 0.05 -0.08 -0.04 3.95 3.89 2bvcA1 SER 146 HB3 0.03 -0.05 0.12 -0.04 3.93 3.99 2bvcA1 ARG 147 H 0.03 0.75 0.36 -0.55 8.46 9.05 2bvcA1 ARG 147 HA 0.02 0.18 0.91 -0.75 4.34 4.70 2bvcA1 ARG 147 HB2 0.03 0.08 0.06 -0.04 1.90 2.02 2bvcA1 ARG 147 HB3 0.02 -0.16 0.17 -0.04 1.80 1.79 2bvcA1 ARG 147 HG2 0.02 0.02 0.01 -0.04 1.67 1.69 2bvcA1 ARG 147 HG3 0.04 -0.05 -0.32 -0.04 1.67 1.30 2bvcA1 ARG 147 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 2bvcA1 ARG 147 HD3 0.03 0.02 -0.07 -0.04 3.22 3.17 2bvcA1 ALA 148 H 0.02 0.11 0.18 -0.55 8.40 8.16 2bvcA1 ALA 148 HA 0.03 0.15 0.49 -0.75 4.34 4.26 2bvcA1 ALA 148 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 2bvcA1 ASN 149 H 0.02 -0.00 -0.10 -0.55 8.53 7.89 2bvcA1 ASN 149 HA 0.03 0.26 0.74 -0.75 4.76 5.04 2bvcA1 ASN 149 HB2 0.01 0.03 0.13 -0.04 2.88 3.02 2bvcA1 ASN 149 HB3 0.02 -0.02 -0.01 -0.04 2.79 2.74 2bvcA1 ASN 149 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.89 2bvcA1 ASN 149 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.69 2bvcA1 GLY 150 H 0.00 0.27 -0.28 -0.55 8.43 7.87 2bvcA1 GLY 150 HA2 -0.12 0.13 0.48 -0.51 4.01 3.99 2bvcA1 GLY 150 HA3 -0.04 0.02 0.21 -0.51 4.01 3.68 2bvcA1 SER 151 H -0.03 0.32 0.17 -0.55 8.46 8.38 2bvcA1 SER 151 HA 0.08 0.05 0.57 -0.75 4.49 4.44 2bvcA1 SER 151 HB2 0.01 0.05 -0.19 -0.04 3.95 3.78 2bvcA1 SER 151 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2bvcA1 PHE 152 H 0.04 0.39 0.33 -0.55 8.34 8.55 2bvcA1 PHE 152 HA -0.03 0.13 0.67 -0.75 4.62 4.63 2bvcA1 PHE 152 HB2 -0.09 0.06 0.15 -0.04 3.15 3.23 2bvcA1 PHE 152 HB3 -0.05 -0.02 -0.26 -0.04 3.06 2.69 2bvcA1 PHE 152 HD2 -0.05 0.04 -0.23 -0.04 7.28 7.00 2bvcA1 PHE 152 HE2 -0.03 0.02 -0.27 -0.04 7.38 7.07 2bvcA1 PHE 152 HZ -0.05 0.00 -0.22 -0.04 7.32 7.01 2bvcA1 TYR 153 H -0.06 0.32 0.29 -0.55 8.29 8.29 2bvcA1 TYR 153 HA -0.38 0.20 0.47 -0.75 4.56 4.10 2bvcA1 TYR 153 HB2 -0.09 0.02 0.20 -0.04 3.06 3.16 2bvcA1 TYR 153 HB3 -0.15 0.04 0.16 -0.04 2.98 3.00 2bvcA1 TYR 153 HD2 -0.11 -0.04 -0.12 -0.04 7.15 6.85 2bvcA1 TYR 153 HE2 -0.14 0.01 0.01 -0.04 6.85 6.70 2bvcA1 GLU 154 H 0.14 0.62 0.32 -0.55 8.60 9.13 2bvcA1 GLU 154 HA -0.23 0.07 0.49 -0.75 4.29 3.87 2bvcA1 GLU 154 HB2 0.07 0.04 -0.11 -0.04 2.09 2.05 2bvcA1 GLU 154 HB3 0.09 -0.07 0.02 -0.04 1.99 1.99 2bvcA1 GLU 154 HG2 -0.16 0.20 0.02 -0.04 2.34 2.36 2bvcA1 GLU 154 HG3 -0.15 0.00 0.10 -0.04 2.34 2.24 2bvcA1 VAL 155 H -0.17 0.17 0.19 -0.55 8.24 7.88 2bvcA1 VAL 155 HA -0.14 0.31 1.02 -0.75 4.13 4.56 2bvcA1 VAL 155 HB -1.22 0.03 0.17 -0.04 2.12 1.06 2bvcA1 VAL 155 HG13 -0.10 -0.01 0.01 -0.04 0.97 0.83 2bvcA1 VAL 155 HG23 -0.55 -0.01 -0.05 -0.04 0.95 0.29 2bvcA1 ASP 156 H -0.14 0.53 0.34 -0.55 8.40 8.58 2bvcA1 ASP 156 HA 0.39 0.11 0.66 -0.75 4.63 5.04 2bvcA1 ASP 156 HB2 0.08 0.06 -0.35 -0.04 2.71 2.46 2bvcA1 ASP 156 HB3 0.13 -0.04 -0.09 -0.04 2.70 2.66 2bvcA1 ALA 157 H 0.45 0.36 0.21 -0.55 8.40 8.88 2bvcA1 ALA 157 HA 0.27 0.07 0.74 -0.75 4.34 4.68 2bvcA1 ALA 157 HB3 0.48 0.03 0.04 -0.04 1.41 1.92 2bvcA1 ILE 158 H 0.15 0.25 0.16 -0.55 8.25 8.26 2bvcA1 ILE 158 HA 0.00 0.09 0.42 -0.75 4.18 3.93 2bvcA1 ILE 158 HB 0.03 -0.01 0.15 -0.04 1.89 2.02 2bvcA1 ILE 158 HG12 -0.03 0.07 -0.12 -0.04 1.49 1.37 2bvcA1 ILE 158 HG13 -0.03 -0.02 0.10 -0.04 1.21 1.22 2bvcA1 ILE 158 HG23 0.01 0.02 0.07 -0.04 0.93 1.00 2bvcA1 ILE 158 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 2bvcA1 SER 159 H 0.14 0.06 -0.17 -0.55 8.46 7.95 2bvcA1 SER 159 HA -0.02 0.23 0.46 -0.75 4.49 4.41 2bvcA1 SER 159 HB2 0.16 0.06 0.26 -0.04 3.95 4.38 2bvcA1 SER 159 HB3 0.11 0.08 0.11 -0.04 3.93 4.20 2bvcA1 GLY 160 H -0.30 0.38 -0.49 -0.55 8.43 7.47 2bvcA1 GLY 160 HA2 -0.71 -0.05 0.47 -0.51 4.01 3.21 2bvcA1 GLY 160 HA3 -2.06 0.07 0.29 -0.51 4.01 1.80 2bvcA1 TRP 161 H -0.34 0.17 0.21 -0.55 7.97 7.47 2bvcA1 TRP 161 HA -0.27 0.09 0.31 -0.75 4.62 3.99 2bvcA1 TRP 161 HB2 -0.38 0.31 0.25 -0.04 3.23 3.37 2bvcA1 TRP 161 HB3 -0.48 -0.03 0.12 -0.04 3.23 2.80 2bvcA1 TRP 161 HD1 0.10 0.03 -0.06 -0.04 7.22 7.25 2bvcA1 TRP 161 HE1 0.04 0.04 0.01 -0.04 10.20 10.24 2bvcA1 TRP 161 HE3 -0.13 0.06 -0.62 -0.04 7.59 6.85 2bvcA1 TRP 161 HZ2 -0.02 0.02 0.00 -0.04 7.44 7.40 2bvcA1 TRP 161 HZ3 -0.08 0.14 -0.12 -0.04 7.13 7.03 2bvcA1 TRP 161 HH2 -0.06 0.02 -0.01 -0.04 7.19 7.10 2bvcA1 TRP 162 H 0.03 0.07 -0.21 -0.55 7.97 7.31 2bvcA1 TRP 162 HA 0.03 0.08 0.42 -0.75 4.62 4.40 2bvcA1 TRP 162 HB2 0.05 0.05 0.11 -0.04 3.23 3.40 2bvcA1 TRP 162 HB3 0.15 0.01 0.10 -0.04 3.23 3.46 2bvcA1 TRP 162 HD1 0.01 0.03 -0.17 -0.04 7.22 7.04 2bvcA1 TRP 162 HE1 0.02 -0.08 0.08 -0.04 10.20 10.18 2bvcA1 TRP 162 HE3 0.30 0.01 0.02 -0.04 7.59 7.88 2bvcA1 TRP 162 HZ2 0.04 -0.10 -0.04 -0.04 7.44 7.30 2bvcA1 TRP 162 HZ3 0.30 0.04 -0.09 -0.04 7.13 7.34 2bvcA1 TRP 162 HH2 0.22 0.11 -0.12 -0.04 7.19 7.35 2bvcA1 ASN 163 H -0.51 0.40 -0.71 -0.55 8.53 7.17 2bvcA1 ASN 163 HA -0.07 0.15 0.82 -0.75 4.76 4.91 2bvcA1 ASN 163 HB2 -0.35 0.30 0.08 -0.04 2.88 2.86 2bvcA1 ASN 163 HB3 -0.15 -0.04 0.15 -0.04 2.79 2.71 2bvcA1 ASN 163 HD21 0.15 -0.16 0.01 -0.04 7.03 6.99 2bvcA1 ASN 163 HD22 -0.24 0.21 0.11 -0.04 7.74 7.78 2bvcA1 THR 164 H -0.48 0.51 -0.05 -0.55 8.28 7.71 2bvcA1 THR 164 HA -0.37 0.02 0.34 -0.75 4.39 3.63 2bvcA1 THR 164 HB -0.57 -0.02 0.07 -0.04 4.32 3.75 2bvcA1 THR 164 HG23 -1.74 0.05 0.09 -0.04 1.22 -0.43 2bvcA1 GLY 165 H -0.18 0.08 -0.46 -0.55 8.43 7.33 2bvcA1 GLY 165 HA2 -0.11 0.13 0.47 -0.51 4.01 3.99 2bvcA1 GLY 165 HA3 -0.09 -0.03 0.22 -0.51 4.01 3.60 2bvcA1 ALA 166 H -0.10 0.42 -0.33 -0.55 8.40 7.85 2bvcA1 ALA 166 HA -0.03 -0.04 0.46 -0.75 4.34 3.97 2bvcA1 ALA 166 HB3 -0.04 0.03 0.09 -0.04 1.41 1.46 2bvcA1 ALA 167 H -0.02 0.06 0.20 -0.55 8.40 8.09 2bvcA1 ALA 167 HA -0.03 0.12 0.52 -0.75 4.34 4.19 2bvcA1 ALA 167 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 2bvcA1 THR 168 H -0.02 0.08 0.03 -0.55 8.28 7.83 2bvcA1 THR 168 HA -0.02 0.12 0.63 -0.75 4.39 4.37 2bvcA1 THR 168 HB -0.01 0.08 -0.16 -0.04 4.32 4.19 2bvcA1 THR 168 HG23 -0.01 -0.02 -0.21 -0.04 1.22 0.93 2bvcA1 GLU 169 H -0.02 0.79 0.03 -0.55 8.60 8.86 2bvcA1 GLU 169 HA -0.01 0.17 0.71 -0.75 4.29 4.41 2bvcA1 GLU 169 HB2 -0.01 -0.07 -0.00 -0.04 2.09 1.96 2bvcA1 GLU 169 HB3 -0.01 -0.12 0.13 -0.04 1.99 1.95 2bvcA1 GLU 169 HG2 -0.02 0.18 -0.29 -0.04 2.34 2.16 2bvcA1 GLU 169 HG3 -0.02 0.01 -0.04 -0.04 2.34 2.25 2bvcA1 ALA 170 H 0.01 0.15 0.10 -0.55 8.40 8.11 2bvcA1 ALA 170 HA 0.01 0.10 0.37 -0.75 4.34 4.07 2bvcA1 ALA 170 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2bvcA1 ASP 171 H -0.00 0.02 -0.27 -0.55 8.40 7.60 2bvcA1 ASP 171 HA -0.01 0.21 0.58 -0.75 4.63 4.66 2bvcA1 ASP 171 HB2 -0.01 0.05 0.13 -0.04 2.71 2.84 2bvcA1 ASP 171 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 2bvcA1 GLY 172 H -0.01 0.55 -0.47 -0.55 8.43 7.95 2bvcA1 GLY 172 HA2 -0.01 0.05 0.24 -0.51 4.01 3.78 2bvcA1 GLY 172 HA3 -0.01 0.11 0.47 -0.51 4.01 4.07 2bvcA1 SER 173 H -0.01 -0.07 -0.38 -0.55 8.46 7.46 2bvcA1 SER 173 HA -0.01 0.16 0.56 -0.75 4.49 4.45 2bvcA1 SER 173 HB2 -0.01 0.09 0.09 -0.04 3.95 4.07 2bvcA1 SER 173 HB3 -0.01 0.02 0.01 -0.04 3.93 3.90 2bvcA1 PRO 174 HA -0.02 0.13 0.41 -0.51 4.44 4.46 2bvcA1 PRO 174 HB2 -0.01 0.03 -0.09 -0.04 2.28 2.16 2bvcA1 PRO 174 HB3 -0.01 0.08 0.09 -0.04 2.02 2.13 2bvcA1 PRO 174 HG2 -0.01 0.02 0.06 -0.04 2.03 2.07 2bvcA1 PRO 174 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2bvcA1 PRO 174 HD2 -0.01 0.08 0.15 -0.04 3.68 3.85 2bvcA1 PRO 174 HD3 -0.01 0.10 0.23 -0.04 3.65 3.92 2bvcA1 ASN 175 H -0.03 0.31 0.12 -0.55 8.53 8.38 2bvcA1 ASN 175 HA -0.03 -0.01 0.59 -0.75 4.76 4.55 2bvcA1 ASN 175 HB2 -0.04 0.09 -0.13 -0.04 2.88 2.76 2bvcA1 ASN 175 HB3 -0.04 0.02 0.11 -0.04 2.79 2.83 2bvcA1 ASN 175 HD21 -0.13 -0.00 0.01 -0.04 7.03 6.86 2bvcA1 ASN 175 HD22 -0.08 0.46 -0.01 -0.04 7.74 8.07 2bvcA1 ARG 176 H -0.01 0.15 0.12 -0.55 8.46 8.17 2bvcA1 ARG 176 HA 0.01 0.20 0.78 -0.75 4.34 4.58 2bvcA1 ARG 176 HB2 0.01 0.03 0.02 -0.04 1.90 1.92 2bvcA1 ARG 176 HB3 0.04 -0.03 0.09 -0.04 1.80 1.86 2bvcA1 ARG 176 HG2 0.00 0.02 -0.18 -0.04 1.67 1.47 2bvcA1 ARG 176 HG3 -0.01 0.16 -0.25 -0.04 1.67 1.53 2bvcA1 ARG 176 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2bvcA1 ARG 176 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2bvcA1 GLY 177 H -0.03 0.02 -0.09 -0.55 8.43 7.79 2bvcA1 GLY 177 HA2 -0.08 0.03 0.28 -0.51 4.01 3.73 2bvcA1 GLY 177 HA3 -0.05 0.07 0.41 -0.51 4.01 3.93 2bvcA1 TYR 178 H -0.19 0.11 0.15 -0.55 8.29 7.80 2bvcA1 TYR 178 HA 0.04 0.01 0.30 -0.75 4.56 4.16 2bvcA1 TYR 178 HB2 -0.02 0.18 -0.19 -0.04 3.06 2.99 2bvcA1 TYR 178 HB3 -0.01 0.00 -0.11 -0.04 2.98 2.83 2bvcA1 TYR 178 HD2 -0.00 0.09 -0.10 -0.04 7.15 7.10 2bvcA1 TYR 178 HE2 -0.00 0.00 -0.00 -0.04 6.85 6.81 2bvcA1 LYS 179 H 0.04 -0.07 -0.25 -0.55 8.42 7.59 2bvcA1 LYS 179 HA 0.06 0.12 0.62 -0.75 4.32 4.37 2bvcA1 LYS 179 HB2 -0.07 -0.09 -0.10 -0.04 1.87 1.57 2bvcA1 LYS 179 HB3 -0.03 0.07 -0.27 -0.04 1.79 1.52 2bvcA1 LYS 179 HG2 -0.06 0.09 -0.10 -0.04 1.46 1.34 2bvcA1 LYS 179 HG3 -0.08 -0.13 -0.22 -0.04 1.46 1.00 2bvcA1 LYS 179 HD2 -0.29 -0.12 -0.30 -0.04 1.69 0.93 2bvcA1 LYS 179 HD3 -0.24 0.16 -0.14 -0.04 1.68 1.42 2bvcA1 LYS 179 HE2 -0.13 -0.10 -0.08 -0.04 2.99 2.64 2bvcA1 LYS 179 HE3 -0.15 0.08 -0.11 -0.04 2.99 2.76 2bvcA1 VAL 180 H 0.10 0.55 0.30 -0.55 8.24 8.64 2bvcA1 VAL 180 HA 0.06 0.15 0.61 -0.75 4.13 4.19 2bvcA1 VAL 180 HB 0.11 -0.23 0.26 -0.04 2.12 2.22 2bvcA1 VAL 180 HG13 0.03 0.07 -0.26 -0.04 0.97 0.76 2bvcA1 VAL 180 HG23 -0.00 0.03 0.05 -0.04 0.95 0.98 2bvcA1 ARG 181 H -0.18 0.21 0.14 -0.55 8.46 8.07 2bvcA1 ARG 181 HA -1.12 0.01 0.53 -0.75 4.34 3.01 2bvcA1 ARG 181 HB2 -0.36 0.01 0.09 -0.04 1.90 1.60 2bvcA1 ARG 181 HB3 -0.61 0.11 0.05 -0.04 1.80 1.30 2bvcA1 ARG 181 HG2 -1.98 -0.01 0.05 -0.04 1.67 -0.32 2bvcA1 ARG 181 HG3 -0.93 0.03 0.05 -0.04 1.67 0.77 2bvcA1 ARG 181 HD2 -0.28 0.02 0.04 -0.04 3.22 2.96 2bvcA1 ARG 181 HD3 -0.39 0.01 0.02 -0.04 3.22 2.83 2bvcA1 HIS 182 H -0.48 0.12 0.20 -0.55 8.41 7.70 2bvcA1 HIS 182 HA 0.08 -0.12 0.61 -0.75 4.63 4.46 2bvcA1 HIS 182 HB2 -0.06 0.01 0.19 -0.04 3.26 3.37 2bvcA1 HIS 182 HB3 0.06 0.17 0.12 -0.04 3.20 3.50 2bvcA1 HIS 182 HD2 0.20 0.03 0.06 -0.04 6.97 7.21 2bvcA1 HIS 182 HE1 0.67 -0.01 -0.01 -0.04 7.75 8.35 2bvcA1 LYS 183 H 0.19 -0.03 0.28 -0.55 8.42 8.29 2bvcA1 LYS 183 HA 0.11 -0.05 0.31 -0.75 4.32 3.93 2bvcA1 LYS 183 HB2 0.00 0.16 0.17 -0.04 1.87 2.16 2bvcA1 LYS 183 HB3 0.03 -0.02 0.19 -0.04 1.79 1.95 2bvcA1 LYS 183 HG2 0.13 -0.16 -0.33 -0.04 1.46 1.05 2bvcA1 LYS 183 HG3 0.03 0.06 -0.11 -0.04 1.46 1.40 2bvcA1 LYS 183 HD2 0.19 -0.15 0.03 -0.04 1.69 1.72 2bvcA1 LYS 183 HD3 0.24 0.08 -0.09 -0.04 1.68 1.86 2bvcA1 LYS 183 HE2 -0.02 -0.05 0.05 -0.04 2.99 2.93 2bvcA1 LYS 183 HE3 -0.02 0.05 0.09 -0.04 2.99 3.07 2bvcA1 GLY 184 H -0.00 0.49 -0.32 -0.55 8.43 8.05 2bvcA1 GLY 184 HA2 -0.02 0.18 0.74 -0.51 4.01 4.40 2bvcA1 GLY 184 HA3 -0.08 -0.07 0.21 -0.51 4.01 3.56 2bvcA1 GLY 185 H 0.08 0.57 -0.08 -0.55 8.43 8.46 2bvcA1 GLY 185 HA2 -0.12 0.01 0.42 -0.51 4.01 3.81 2bvcA1 GLY 185 HA3 0.12 0.17 0.13 -0.51 4.01 3.91 2bvcA1 TYR 186 H 0.12 0.11 -0.42 -0.55 8.29 7.55 2bvcA1 TYR 186 HA 0.09 0.28 0.69 -0.75 4.56 4.86 2bvcA1 TYR 186 HB2 -0.02 -0.15 -0.38 -0.04 3.06 2.47 2bvcA1 TYR 186 HB3 -0.14 -0.01 0.04 -0.04 2.98 2.84 2bvcA1 TYR 186 HD2 -0.33 -0.07 -0.19 -0.04 7.15 6.52 2bvcA1 TYR 186 HE2 -0.40 -0.02 -0.09 -0.04 6.85 6.30 2bvcA1 PHE 187 H 0.13 0.05 -0.12 -0.55 8.34 7.85 2bvcA1 PHE 187 HA -0.04 0.38 0.04 -0.75 4.62 4.24 2bvcA1 PHE 187 HB2 -0.10 -0.05 0.13 -0.04 3.15 3.09 2bvcA1 PHE 187 HB3 -0.17 0.33 0.23 -0.04 3.06 3.41 2bvcA1 PHE 187 HD2 -0.45 0.07 0.03 -0.04 7.28 6.89 2bvcA1 PHE 187 HE2 -0.50 -0.01 -0.06 -0.04 7.38 6.77 2bvcA1 PHE 187 HZ -0.16 -0.01 -0.05 -0.04 7.32 7.05 2bvcA1 PRO 188 HA 0.07 -0.01 0.36 -0.51 4.44 4.35 2bvcA1 PRO 188 HB2 0.02 0.02 -0.07 -0.04 2.28 2.20 2bvcA1 PRO 188 HB3 0.04 -0.01 0.08 -0.04 2.02 2.08 2bvcA1 PRO 188 HG2 -0.01 0.08 0.01 -0.04 2.03 2.06 2bvcA1 PRO 188 HG3 0.02 0.03 -0.02 -0.04 2.03 2.02 2bvcA1 PRO 188 HD2 -0.06 0.15 -0.07 -0.04 3.68 3.67 2bvcA1 PRO 188 HD3 0.04 0.09 -0.37 -0.04 3.65 3.37 2bvcA1 VAL 189 H 0.03 0.06 0.17 -0.55 8.24 7.95 2bvcA1 VAL 189 HA -0.01 0.07 0.55 -0.75 4.13 3.99 2bvcA1 VAL 189 HB -0.02 0.02 0.19 -0.04 2.12 2.28 2bvcA1 VAL 189 HG13 -0.01 -0.00 0.10 -0.04 0.97 1.01 2bvcA1 VAL 189 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 2bvcA1 ALA 190 H -0.02 0.08 0.20 -0.55 8.40 8.11 2bvcA1 ALA 190 HA -0.04 0.05 0.51 -0.75 4.34 4.11 2bvcA1 ALA 190 HB3 -0.05 0.00 0.13 -0.04 1.41 1.46 2bvcA1 PRO 191 HA -0.12 0.07 0.29 -0.51 4.44 4.17 2bvcA1 PRO 191 HB2 -0.34 0.10 -0.01 -0.04 2.28 1.98 2bvcA1 PRO 191 HB3 -0.25 -0.00 0.07 -0.04 2.02 1.79 2bvcA1 PRO 191 HG2 -1.63 0.04 0.02 -0.04 2.03 0.42 2bvcA1 PRO 191 HG3 -0.61 0.02 0.05 -0.04 2.03 1.45 2bvcA1 PRO 191 HD2 -0.28 0.08 0.21 -0.04 3.68 3.65 2bvcA1 PRO 191 HD3 -0.23 0.10 0.25 -0.04 3.65 3.72 2bvcA1 ASN 192 H 0.03 0.24 -0.03 -0.55 8.53 8.22 2bvcA1 ASN 192 HA 0.16 0.27 0.48 -0.75 4.76 4.92 2bvcA1 ASN 192 HB2 0.18 -0.05 0.07 -0.04 2.88 3.04 2bvcA1 ASN 192 HB3 0.05 0.06 -0.05 -0.04 2.79 2.81 2bvcA1 ASN 192 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.95 2bvcA1 ASN 192 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.70 2bvcA1 ASP 193 H 0.00 0.28 -0.38 -0.55 8.40 7.76 2bvcA1 ASP 193 HA 0.05 0.06 0.66 -0.75 4.63 4.65 2bvcA1 ASP 193 HB2 0.01 0.45 -0.01 -0.04 2.71 3.12 2bvcA1 ASP 193 HB3 0.02 -0.16 0.00 -0.04 2.70 2.52 2bvcA1 GLN 194 H 0.04 0.22 0.10 -0.55 8.47 8.28 2bvcA1 GLN 194 HA -0.15 0.18 0.64 -0.75 4.36 4.28 2bvcA1 GLN 194 HB2 -0.76 -0.08 0.07 -0.04 2.15 1.33 2bvcA1 GLN 194 HB3 -0.32 -0.02 0.16 -0.04 2.02 1.79 2bvcA1 GLN 194 HG2 -0.07 0.38 -0.09 -0.04 2.40 2.58 2bvcA1 GLN 194 HG3 -0.04 0.05 0.09 -0.04 2.39 2.44 2bvcA1 GLN 194 HE21 -0.00 -0.04 -0.19 -0.04 6.97 6.70 2bvcA1 GLN 194 HE22 0.04 0.48 -0.07 -0.04 7.69 8.10 2bvcA1 TYR 195 H 0.14 0.11 -0.31 -0.55 8.29 7.68 2bvcA1 TYR 195 HA 0.03 0.23 0.84 -0.75 4.56 4.91 2bvcA1 TYR 195 HB2 0.03 0.05 -0.00 -0.04 3.06 3.09 2bvcA1 TYR 195 HB3 0.01 0.00 0.10 -0.04 2.98 3.04 2bvcA1 TYR 195 HD2 0.12 0.01 -0.02 -0.04 7.15 7.22 2bvcA1 TYR 195 HE2 0.13 0.00 -0.01 -0.04 6.85 6.93 2bvcA1 VAL 196 H 0.04 0.24 -0.18 -0.55 8.24 7.79 2bvcA1 VAL 196 HA 0.06 0.10 0.32 -0.75 4.13 3.86 2bvcA1 VAL 196 HB 0.00 0.01 0.10 -0.04 2.12 2.18 2bvcA1 VAL 196 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 2bvcA1 VAL 196 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 2bvcA1 ASP 197 H 0.01 0.15 -0.10 -0.55 8.40 7.92 2bvcA1 ASP 197 HA 0.02 0.10 0.37 -0.75 4.63 4.36 2bvcA1 ASP 197 HB2 0.00 0.01 0.06 -0.04 2.71 2.74 2bvcA1 ASP 197 HB3 0.01 0.08 -0.06 -0.04 2.70 2.69 2bvcA1 LEU 198 H 0.06 0.07 -0.33 -0.55 8.37 7.64 2bvcA1 LEU 198 HA 0.05 0.12 0.45 -0.75 4.35 4.22 2bvcA1 LEU 198 HB2 0.09 0.05 0.05 -0.04 1.64 1.78 2bvcA1 LEU 198 HB3 0.15 0.01 0.06 -0.04 1.64 1.83 2bvcA1 LEU 198 HG 0.09 -0.02 -0.27 -0.04 1.64 1.40 2bvcA1 LEU 198 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 2bvcA1 LEU 198 HD23 0.13 0.01 -0.05 -0.04 0.89 0.95 2bvcA1 ARG 199 H 0.08 0.58 -0.11 -0.55 8.46 8.47 2bvcA1 ARG 199 HA 0.07 0.04 0.41 -0.75 4.34 4.10 2bvcA1 ARG 199 HB2 0.06 0.11 0.07 -0.04 1.90 2.10 2bvcA1 ARG 199 HB3 0.04 -0.05 -0.06 -0.04 1.80 1.70 2bvcA1 ARG 199 HG2 0.05 -0.02 -0.06 -0.04 1.67 1.60 2bvcA1 ARG 199 HG3 0.06 0.09 -0.02 -0.04 1.67 1.77 2bvcA1 ARG 199 HD2 -0.05 -0.01 -0.15 -0.04 3.22 2.97 2bvcA1 ARG 199 HD3 -0.12 0.03 -0.17 -0.04 3.22 2.92 2bvcA1 ASP 200 H 0.04 0.39 -0.34 -0.55 8.40 7.94 2bvcA1 ASP 200 HA 0.02 0.01 0.43 -0.75 4.63 4.34 2bvcA1 ASP 200 HB2 0.02 0.15 0.15 -0.04 2.71 2.99 2bvcA1 ASP 200 HB3 0.01 -0.03 -0.04 -0.04 2.70 2.61 2bvcA1 LYS 201 H 0.03 0.40 -0.24 -0.55 8.42 8.06 2bvcA1 LYS 201 HA 0.02 0.02 0.48 -0.75 4.32 4.08 2bvcA1 LYS 201 HB2 0.04 0.19 0.17 -0.04 1.87 2.22 2bvcA1 LYS 201 HB3 0.04 -0.00 -0.01 -0.04 1.79 1.77 2bvcA1 LYS 201 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 2bvcA1 LYS 201 HG3 0.02 0.04 0.05 -0.04 1.46 1.53 2bvcA1 LYS 201 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 2bvcA1 LYS 201 HD3 0.04 0.04 -0.01 -0.04 1.68 1.70 2bvcA1 LYS 201 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2bvcA1 LYS 201 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 2bvcA1 MET 202 H 0.03 0.40 -0.22 -0.55 8.47 8.14 2bvcA1 MET 202 HA 0.00 0.05 0.45 -0.75 4.52 4.27 2bvcA1 MET 202 HB2 0.04 0.12 0.15 -0.04 2.15 2.42 2bvcA1 MET 202 HB3 -0.01 -0.04 -0.07 -0.04 2.03 1.88 2bvcA1 MET 202 HG2 -0.04 0.00 -0.03 -0.04 2.63 2.52 2bvcA1 MET 202 HG3 0.03 0.11 -0.05 -0.04 2.56 2.61 2bvcA1 MET 202 HE3 0.02 0.04 -0.11 -0.04 2.10 2.01 2bvcA1 LEU 203 H 0.03 0.64 -0.08 -0.55 8.37 8.42 2bvcA1 LEU 203 HA 0.02 -0.00 0.35 -0.75 4.35 3.97 2bvcA1 LEU 203 HB2 0.02 0.11 0.14 -0.04 1.64 1.87 2bvcA1 LEU 203 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.53 2bvcA1 LEU 203 HG 0.05 0.13 0.00 -0.04 1.64 1.78 2bvcA1 LEU 203 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 2bvcA1 LEU 203 HD23 0.06 -0.02 -0.13 -0.04 0.89 0.76 2bvcA1 THR 204 H 0.01 0.51 -0.26 -0.55 8.28 7.99 2bvcA1 THR 204 HA 0.01 0.00 0.41 -0.75 4.39 4.05 2bvcA1 THR 204 HB 0.00 0.09 0.15 -0.04 4.32 4.52 2bvcA1 THR 204 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.06 2bvcA1 ASN 205 H -0.01 0.57 -0.10 -0.55 8.53 8.44 2bvcA1 ASN 205 HA -0.06 0.02 0.41 -0.75 4.76 4.37 2bvcA1 ASN 205 HB2 -0.02 0.10 0.15 -0.04 2.88 3.07 2bvcA1 ASN 205 HB3 -0.09 -0.05 -0.03 -0.04 2.79 2.57 2bvcA1 ASN 205 HD21 0.10 -0.02 -0.04 -0.04 7.03 7.04 2bvcA1 ASN 205 HD22 0.15 -0.03 -0.04 -0.04 7.74 7.78 2bvcA1 LEU 206 H -0.05 0.53 -0.26 -0.55 8.37 8.04 2bvcA1 LEU 206 HA -0.10 0.02 0.40 -0.75 4.35 3.92 2bvcA1 LEU 206 HB2 -0.08 0.13 0.09 -0.04 1.64 1.73 2bvcA1 LEU 206 HB3 -0.31 -0.08 -0.09 -0.04 1.64 1.12 2bvcA1 LEU 206 HG -0.19 0.08 -0.02 -0.04 1.64 1.47 2bvcA1 LEU 206 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.68 2bvcA1 LEU 206 HD23 -0.92 -0.01 -0.03 -0.04 0.89 -0.11 2bvcA1 ILE 207 H 0.02 0.57 -0.09 -0.55 8.25 8.20 2bvcA1 ILE 207 HA 0.09 0.13 0.48 -0.75 4.18 4.13 2bvcA1 ILE 207 HB 0.02 0.11 0.22 -0.04 1.89 2.21 2bvcA1 ILE 207 HG12 0.04 -0.04 0.07 -0.04 1.49 1.53 2bvcA1 ILE 207 HG13 0.05 -0.03 0.04 -0.04 1.21 1.24 2bvcA1 ILE 207 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 2bvcA1 ILE 207 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.76 2bvcA1 ASN 208 H 0.01 0.56 -0.17 -0.55 8.53 8.39 2bvcA1 ASN 208 HA 0.01 0.02 0.50 -0.75 4.76 4.54 2bvcA1 ASN 208 HB2 -0.03 0.10 0.09 -0.04 2.88 3.01 2bvcA1 ASN 208 HB3 -0.02 -0.05 0.11 -0.04 2.79 2.79 2bvcA1 ASN 208 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.85 2bvcA1 ASN 208 HD22 -0.03 0.00 -0.06 -0.04 7.74 7.62 2bvcA1 SER 209 H 0.09 0.34 -0.51 -0.55 8.46 7.83 2bvcA1 SER 209 HA 0.02 0.14 0.88 -0.75 4.49 4.77 2bvcA1 SER 209 HB2 0.32 0.01 0.10 -0.04 3.95 4.34 2bvcA1 SER 209 HB3 0.13 -0.08 0.17 -0.04 3.93 4.11 2bvcA1 GLY 210 H 0.05 0.38 -0.28 -0.55 8.43 8.04 2bvcA1 GLY 210 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.74 2bvcA1 GLY 210 HA3 -0.08 0.08 0.45 -0.51 4.01 3.95 2bvcA1 PHE 211 H 0.28 0.37 -0.15 -0.55 8.34 8.29 2bvcA1 PHE 211 HA -0.06 0.05 0.53 -0.75 4.62 4.39 2bvcA1 PHE 211 HB2 -0.02 0.07 -0.23 -0.04 3.15 2.93 2bvcA1 PHE 211 HB3 -0.02 -0.07 -0.23 -0.04 3.06 2.70 2bvcA1 PHE 211 HD2 -0.35 0.08 -0.07 -0.04 7.28 6.90 2bvcA1 PHE 211 HE2 -0.53 0.00 -0.08 -0.04 7.38 6.73 2bvcA1 PHE 211 HZ -0.10 -0.01 0.01 -0.04 7.32 7.18 2bvcA1 ILE 212 H 0.08 0.17 0.15 -0.55 8.25 8.10 2bvcA1 ILE 212 HA 0.06 0.16 0.86 -0.75 4.18 4.50 2bvcA1 ILE 212 HB -0.01 -0.05 0.21 -0.04 1.89 2.00 2bvcA1 ILE 212 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.38 2bvcA1 ILE 212 HG13 -0.01 0.08 -0.07 -0.04 1.21 1.17 2bvcA1 ILE 212 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.80 2bvcA1 ILE 212 HD13 -0.07 0.02 0.01 -0.04 0.88 0.80 2bvcA1 LEU 213 H 0.08 0.19 0.08 -0.55 8.37 8.17 2bvcA1 LEU 213 HA 0.16 0.11 0.55 -0.75 4.35 4.41 2bvcA1 LEU 213 HB2 0.07 0.00 0.05 -0.04 1.64 1.72 2bvcA1 LEU 213 HB3 0.07 -0.00 -0.13 -0.04 1.64 1.54 2bvcA1 LEU 213 HG 0.06 0.02 -0.06 -0.04 1.64 1.62 2bvcA1 LEU 213 HD13 0.12 0.00 -0.15 -0.04 0.93 0.87 2bvcA1 LEU 213 HD23 0.12 -0.03 -0.34 -0.04 0.89 0.60 2bvcA1 GLU 214 H 0.09 0.66 0.33 -0.55 8.60 9.14 2bvcA1 GLU 214 HA 0.04 0.18 0.93 -0.75 4.29 4.69 2bvcA1 GLU 214 HB2 0.05 -0.01 -0.08 -0.04 2.09 2.00 2bvcA1 GLU 214 HB3 0.04 -0.02 -0.08 -0.04 1.99 1.89 2bvcA1 GLU 214 HG2 0.03 0.03 -0.13 -0.04 2.34 2.22 2bvcA1 GLU 214 HG3 0.05 -0.00 -0.41 -0.04 2.34 1.94 2bvcA1 LYS 215 H 0.08 0.27 0.29 -0.55 8.42 8.50 2bvcA1 LYS 215 HA 0.05 0.13 0.39 -0.75 4.32 4.14 2bvcA1 LYS 215 HB2 0.07 -0.01 0.10 -0.04 1.87 2.00 2bvcA1 LYS 215 HB3 0.05 0.16 0.01 -0.04 1.79 1.97 2bvcA1 LYS 215 HG2 0.09 -0.04 -0.20 -0.04 1.46 1.27 2bvcA1 LYS 215 HG3 0.18 -0.04 -0.19 -0.04 1.46 1.36 2bvcA1 LYS 215 HD2 0.12 0.02 -0.15 -0.04 1.69 1.64 2bvcA1 LYS 215 HD3 0.04 0.03 -0.09 -0.04 1.68 1.62 2bvcA1 LYS 215 HE2 0.07 0.01 -0.11 -0.04 2.99 2.92 2bvcA1 LYS 215 HE3 0.08 0.01 -0.11 -0.04 2.99 2.92 2bvcA1 GLY 216 H 0.06 0.29 0.18 -0.55 8.43 8.41 2bvcA1 GLY 216 HA2 0.02 0.26 0.86 -0.51 4.01 4.65 2bvcA1 GLY 216 HA3 0.04 0.00 0.37 -0.51 4.01 3.92 2bvcA1 HIS 217 H -0.22 0.69 0.34 -0.55 8.41 8.67 2bvcA1 HIS 217 HA -0.04 0.07 0.70 -0.75 4.63 4.61 2bvcA1 HIS 217 HB2 -0.01 0.09 0.09 -0.04 3.26 3.40 2bvcA1 HIS 217 HB3 -0.14 0.04 -0.18 -0.04 3.20 2.88 2bvcA1 HIS 217 HD2 0.05 -0.08 -0.29 -0.04 6.97 6.60 2bvcA1 HIS 217 HE1 0.28 -0.04 -0.16 -0.04 7.75 7.78 2bvcA1 HIS 218 H 0.21 0.12 0.16 -0.55 8.41 8.36 2bvcA1 HIS 218 HA -0.07 0.15 0.79 -0.75 4.63 4.75 2bvcA1 HIS 218 HB2 0.08 -0.17 0.17 -0.04 3.26 3.30 2bvcA1 HIS 218 HB3 0.13 0.20 0.18 -0.04 3.20 3.67 2bvcA1 HIS 218 HD2 0.21 -0.24 0.06 -0.04 6.97 6.97 2bvcA1 HIS 218 HE1 0.05 0.02 0.12 -0.04 7.75 7.90 2bvcA1 GLU 219 H -0.21 0.40 -0.27 -0.55 8.60 7.97 2bvcA1 GLU 219 HA 0.38 0.18 0.59 -0.75 4.29 4.69 2bvcA1 GLU 219 HB2 -0.24 -0.02 -0.29 -0.04 2.09 1.51 2bvcA1 GLU 219 HB3 -0.04 -0.12 -0.04 -0.04 1.99 1.75 2bvcA1 GLU 219 HG2 0.02 0.02 -0.27 -0.04 2.34 2.07 2bvcA1 GLU 219 HG3 -0.07 0.07 -0.12 -0.04 2.34 2.18 2bvcA1 VAL 220 H 0.16 0.17 0.03 -0.55 8.24 8.04 2bvcA1 VAL 220 HA 0.17 -0.01 0.10 -0.75 4.13 3.63 2bvcA1 VAL 220 HB 0.08 0.03 0.11 -0.04 2.12 2.30 2bvcA1 VAL 220 HG13 0.08 0.02 -0.07 -0.04 0.97 0.96 2bvcA1 VAL 220 HG23 -0.06 0.03 0.03 -0.04 0.95 0.91 2bvcA1 GLY 221 H 0.05 0.09 -0.21 -0.55 8.43 7.81 2bvcA1 GLY 221 HA2 0.25 -0.15 0.39 -0.51 4.01 3.99 2bvcA1 GLY 221 HA3 0.26 0.16 0.26 -0.51 4.01 4.19 2bvcA1 SER 222 H 0.33 -0.02 0.22 -0.55 8.46 8.45 2bvcA1 SER 222 HA 0.20 0.14 0.60 -0.75 4.49 4.68 2bvcA1 SER 222 HB2 0.02 0.17 -0.32 -0.04 3.95 3.78 2bvcA1 SER 222 HB3 0.25 -0.06 0.08 -0.04 3.93 4.15 2bvcA1 GLY 223 H 0.16 0.26 -0.03 -0.55 8.43 8.27 2bvcA1 GLY 223 HA2 0.19 -0.12 0.10 -0.51 4.01 3.67 2bvcA1 GLY 223 HA3 0.56 0.12 0.39 -0.51 4.01 4.57 2bvcA1 GLY 224 H 0.25 0.11 -0.17 -0.55 8.43 8.08 2bvcA1 GLY 224 HA2 -0.41 0.01 0.26 -0.51 4.01 3.36 2bvcA1 GLY 224 HA3 -0.49 0.24 0.39 -0.51 4.01 3.64 2bvcA1 GLN 225 H -0.22 0.20 -0.11 -0.55 8.47 7.80 2bvcA1 GLN 225 HA -0.95 0.25 0.73 -0.75 4.36 3.64 2bvcA1 GLN 225 HB2 -0.75 -0.01 -0.03 -0.04 2.15 1.32 2bvcA1 GLN 225 HB3 -0.36 -0.12 -0.13 -0.04 2.02 1.37 2bvcA1 GLN 225 HG2 -0.63 0.03 0.08 -0.04 2.40 1.84 2bvcA1 GLN 225 HG3 -1.53 0.06 -0.15 -0.04 2.39 0.73 2bvcA1 GLN 225 HE21 -0.02 0.44 -0.33 -0.04 6.97 7.03 2bvcA1 GLN 225 HE22 -0.25 -0.03 -0.28 -0.04 7.69 7.10 2bvcA1 ALA 226 H -0.88 0.63 0.47 -0.55 8.40 8.07 2bvcA1 ALA 226 HA -0.51 0.12 0.95 -0.75 4.34 4.14 2bvcA1 ALA 226 HB3 -0.89 0.01 -0.09 -0.04 1.41 0.40 2bvcA1 GLU 227 H -0.45 0.62 0.29 -0.55 8.60 8.52 2bvcA1 GLU 227 HA -0.14 0.18 0.58 -0.75 4.29 4.15 2bvcA1 GLU 227 HB2 -0.24 0.02 -0.20 -0.04 2.09 1.63 2bvcA1 GLU 227 HB3 -0.76 -0.03 -0.07 -0.04 1.99 1.08 2bvcA1 GLU 227 HG2 -0.04 -0.03 -0.37 -0.04 2.34 1.86 2bvcA1 GLU 227 HG3 -0.01 0.05 -0.21 -0.04 2.34 2.13 2bvcA1 ILE 228 H 0.26 0.34 0.09 -0.55 8.25 8.38 2bvcA1 ILE 228 HA 0.08 0.20 1.01 -0.75 4.18 4.71 2bvcA1 ILE 228 HB 0.47 0.01 0.06 -0.04 1.89 2.39 2bvcA1 ILE 228 HG12 0.10 -0.00 0.06 -0.04 1.49 1.60 2bvcA1 ILE 228 HG13 0.12 -0.07 -0.43 -0.04 1.21 0.79 2bvcA1 ILE 228 HG23 0.20 0.01 -0.19 -0.04 0.93 0.91 2bvcA1 ILE 228 HD13 0.15 0.00 -0.11 -0.04 0.88 0.88 2bvcA1 ASN 229 H 0.09 0.73 0.32 -0.55 8.53 9.12 2bvcA1 ASN 229 HA -0.10 0.21 0.88 -0.75 4.76 5.00 2bvcA1 ASN 229 HB2 0.05 -0.16 0.10 -0.04 2.88 2.83 2bvcA1 ASN 229 HB3 -0.04 0.08 -0.03 -0.04 2.79 2.77 2bvcA1 ASN 229 HD21 0.05 -0.02 -0.21 -0.04 7.03 6.82 2bvcA1 ASN 229 HD22 -0.06 0.13 -0.12 -0.04 7.74 7.65 2bvcA1 TYR 230 H -0.44 0.30 0.21 -0.55 8.29 7.81 2bvcA1 TYR 230 HA 0.06 0.11 0.94 -0.75 4.56 4.92 2bvcA1 TYR 230 HB2 0.23 0.04 0.03 -0.04 3.06 3.32 2bvcA1 TYR 230 HB3 0.15 -0.04 -0.18 -0.04 2.98 2.88 2bvcA1 TYR 230 HD2 -0.00 0.12 -0.18 -0.04 7.15 7.04 2bvcA1 TYR 230 HE2 -0.49 -0.01 -0.01 -0.04 6.85 6.30 2bvcA1 GLN 231 H 0.17 0.66 0.28 -0.55 8.47 9.04 2bvcA1 GLN 231 HA -0.01 -0.07 0.32 -0.75 4.36 3.85 2bvcA1 GLN 231 HB2 -0.05 0.01 0.10 -0.04 2.15 2.17 2bvcA1 GLN 231 HB3 -0.07 -0.04 0.18 -0.04 2.02 2.05 2bvcA1 GLN 231 HG2 -0.60 0.27 -0.08 -0.04 2.40 1.95 2bvcA1 GLN 231 HG3 -0.45 -0.09 0.03 -0.04 2.39 1.84 2bvcA1 GLN 231 HE21 -0.20 -0.04 -0.01 -0.04 6.97 6.68 2bvcA1 GLN 231 HE22 -0.31 0.06 -0.00 -0.04 7.69 7.40 2bvcA1 PHE 232 H 0.16 0.02 0.15 -0.55 8.34 8.12 2bvcA1 PHE 232 HA 0.03 0.17 0.59 -0.75 4.62 4.67 2bvcA1 PHE 232 HB2 0.02 -0.03 -0.35 -0.04 3.15 2.76 2bvcA1 PHE 232 HB3 -0.05 -0.02 -0.01 -0.04 3.06 2.93 2bvcA1 PHE 232 HD2 -0.21 -0.03 -0.19 -0.04 7.28 6.80 2bvcA1 PHE 232 HE2 -0.89 -0.02 -0.13 -0.04 7.38 6.30 2bvcA1 PHE 232 HZ -0.41 0.00 -0.11 -0.04 7.32 6.77 2bvcA1 ASN 233 H 0.33 0.49 0.32 -0.55 8.53 9.12 2bvcA1 ASN 233 HA 0.18 0.10 0.50 -0.75 4.76 4.79 2bvcA1 ASN 233 HB2 0.10 0.19 -0.27 -0.04 2.88 2.86 2bvcA1 ASN 233 HB3 0.21 -0.07 -0.12 -0.04 2.79 2.77 2bvcA1 ASN 233 HD21 -0.09 0.01 0.01 -0.04 7.03 6.92 2bvcA1 ASN 233 HD22 -0.02 0.08 -0.08 -0.04 7.74 7.68 2bvcA1 SER 234 H 0.31 0.14 0.14 -0.55 8.46 8.51 2bvcA1 SER 234 HA 0.07 0.29 0.56 -0.75 4.49 4.66 2bvcA1 SER 234 HB2 -0.06 -0.02 0.14 -0.04 3.95 3.97 2bvcA1 SER 234 HB3 -0.10 0.05 0.10 -0.04 3.93 3.95 2bvcA1 LEU 235 H 0.12 0.32 0.32 -0.55 8.37 8.58 2bvcA1 LEU 235 HA 0.06 0.09 0.26 -0.75 4.35 4.01 2bvcA1 LEU 235 HB2 0.18 0.07 0.20 -0.04 1.64 2.05 2bvcA1 LEU 235 HB3 0.05 -0.05 0.17 -0.04 1.64 1.77 2bvcA1 LEU 235 HG -0.45 0.01 -0.05 -0.04 1.64 1.11 2bvcA1 LEU 235 HD13 0.15 0.02 -0.14 -0.04 0.93 0.92 2bvcA1 LEU 235 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.68 2bvcA1 LEU 236 H -0.01 0.11 -0.02 -0.55 8.37 7.91 2bvcA1 LEU 236 HA 0.11 0.05 0.42 -0.75 4.35 4.18 2bvcA1 LEU 236 HB2 0.04 0.03 -0.03 -0.04 1.64 1.65 2bvcA1 LEU 236 HB3 -0.11 -0.01 0.07 -0.04 1.64 1.55 2bvcA1 LEU 236 HG 0.11 0.02 -0.29 -0.04 1.64 1.43 2bvcA1 LEU 236 HD13 0.18 -0.00 0.05 -0.04 0.93 1.11 2bvcA1 LEU 236 HD23 0.14 0.01 -0.04 -0.04 0.89 0.96 2bvcA1 HIS 237 H -0.08 0.11 -0.10 -0.55 8.41 7.80 2bvcA1 HIS 237 HA 0.04 0.06 0.45 -0.75 4.63 4.43 2bvcA1 HIS 237 HB2 0.08 0.03 0.11 -0.04 3.26 3.43 2bvcA1 HIS 237 HB3 0.02 0.08 0.00 -0.04 3.20 3.27 2bvcA1 HIS 237 HD2 0.04 -0.05 0.05 -0.04 6.97 6.97 2bvcA1 HIS 237 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 2bvcA1 ALA 238 H 0.21 0.67 -0.28 -0.55 8.40 8.45 2bvcA1 ALA 238 HA 0.24 0.07 0.41 -0.75 4.34 4.31 2bvcA1 ALA 238 HB3 0.25 0.05 -0.00 -0.04 1.41 1.67 2bvcA1 ALA 239 H 0.14 0.42 -0.21 -0.55 8.40 8.20 2bvcA1 ALA 239 HA -0.20 0.05 0.47 -0.75 4.34 3.91 2bvcA1 ALA 239 HB3 -0.55 0.01 -0.01 -0.04 1.41 0.81 2bvcA1 ASP 240 H 0.06 0.56 -0.03 -0.55 8.40 8.43 2bvcA1 ASP 240 HA 0.07 -0.02 0.52 -0.75 4.63 4.46 2bvcA1 ASP 240 HB2 0.09 0.13 0.14 -0.04 2.71 3.03 2bvcA1 ASP 240 HB3 0.03 0.02 -0.01 -0.04 2.70 2.71 2bvcA1 ASP 241 H 0.05 0.49 -0.27 -0.55 8.40 8.12 2bvcA1 ASP 241 HA -0.09 0.05 0.41 -0.75 4.63 4.25 2bvcA1 ASP 241 HB2 0.15 0.12 0.19 -0.04 2.71 3.13 2bvcA1 ASP 241 HB3 0.02 -0.04 -0.05 -0.04 2.70 2.59 2bvcA1 MET 242 H 0.11 0.41 -0.20 -0.55 8.47 8.24 2bvcA1 MET 242 HA 0.26 0.03 0.42 -0.75 4.52 4.48 2bvcA1 MET 242 HB2 0.22 0.05 0.12 -0.04 2.15 2.50 2bvcA1 MET 242 HB3 -0.07 0.08 0.18 -0.04 2.03 2.18 2bvcA1 MET 242 HG2 -0.00 -0.02 -0.02 -0.04 2.63 2.55 2bvcA1 MET 242 HG3 -0.04 0.01 -0.18 -0.04 2.56 2.31 2bvcA1 MET 242 HE3 0.21 0.00 -0.08 -0.04 2.10 2.19 2bvcA1 GLN 243 H -0.04 0.40 -0.19 -0.55 8.47 8.09 2bvcA1 GLN 243 HA -0.04 0.05 0.47 -0.75 4.36 4.08 2bvcA1 GLN 243 HB2 0.01 0.11 0.15 -0.04 2.15 2.38 2bvcA1 GLN 243 HB3 -0.00 -0.06 0.03 -0.04 2.02 1.94 2bvcA1 GLN 243 HG2 -0.25 0.18 0.12 -0.04 2.40 2.41 2bvcA1 GLN 243 HG3 0.14 -0.10 0.01 -0.04 2.39 2.39 2bvcA1 GLN 243 HE21 0.01 0.49 0.06 -0.04 6.97 7.49 2bvcA1 GLN 243 HE22 0.15 -0.14 -0.07 -0.04 7.69 7.58 2bvcA1 LEU 244 H 0.09 0.51 -0.17 -0.55 8.37 8.26 2bvcA1 LEU 244 HA 0.10 -0.00 0.50 -0.75 4.35 4.20 2bvcA1 LEU 244 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 2bvcA1 LEU 244 HB3 0.23 0.11 0.14 -0.04 1.64 2.07 2bvcA1 LEU 244 HG 0.39 -0.02 -0.19 -0.04 1.64 1.78 2bvcA1 LEU 244 HD13 0.14 -0.03 0.01 -0.04 0.93 1.01 2bvcA1 LEU 244 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 2bvcA1 TYR 245 H 0.32 0.69 -0.07 -0.55 8.29 8.67 2bvcA1 TYR 245 HA -0.22 -0.02 0.46 -0.75 4.56 4.03 2bvcA1 TYR 245 HB2 -0.22 0.02 0.10 -0.04 3.06 2.92 2bvcA1 TYR 245 HB3 0.06 0.13 0.22 -0.04 2.98 3.34 2bvcA1 TYR 245 HD2 -0.15 0.02 -0.04 -0.04 7.15 6.94 2bvcA1 TYR 245 HE2 0.31 0.02 -0.01 -0.04 6.85 7.13 2bvcA1 LYS 246 H 0.03 0.60 -0.12 -0.55 8.42 8.37 2bvcA1 LYS 246 HA -0.43 0.01 0.42 -0.75 4.32 3.57 2bvcA1 LYS 246 HB2 -0.18 0.11 0.16 -0.04 1.87 1.92 2bvcA1 LYS 246 HB3 -0.42 -0.07 0.02 -0.04 1.79 1.28 2bvcA1 LYS 246 HG2 -1.51 -0.04 0.03 -0.04 1.46 -0.10 2bvcA1 LYS 246 HG3 -0.21 0.15 0.10 -0.04 1.46 1.45 2bvcA1 LYS 246 HD2 -0.24 -0.03 -0.01 -0.04 1.69 1.36 2bvcA1 LYS 246 HD3 -0.23 -0.01 0.03 -0.04 1.68 1.42 2bvcA1 LYS 246 HE2 -0.45 -0.09 0.01 -0.04 2.99 2.43 2bvcA1 LYS 246 HE3 -0.95 -0.03 0.02 -0.04 2.99 1.99 2bvcA1 TYR 247 H 0.06 0.45 -0.21 -0.55 8.29 8.04 2bvcA1 TYR 247 HA -0.13 -0.02 0.43 -0.75 4.56 4.09 2bvcA1 TYR 247 HB2 -0.08 -0.01 0.11 -0.04 3.06 3.04 2bvcA1 TYR 247 HB3 -0.02 0.16 0.19 -0.04 2.98 3.27 2bvcA1 TYR 247 HD2 -0.02 0.05 -0.06 -0.04 7.15 7.07 2bvcA1 TYR 247 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 2bvcA1 ILE 248 H 0.03 0.59 -0.15 -0.55 8.25 8.17 2bvcA1 ILE 248 HA 0.20 0.00 0.41 -0.75 4.18 4.03 2bvcA1 ILE 248 HB -0.10 0.09 0.13 -0.04 1.89 1.97 2bvcA1 ILE 248 HG12 0.10 -0.05 -0.04 -0.04 1.49 1.46 2bvcA1 ILE 248 HG13 0.28 0.02 -0.01 -0.04 1.21 1.46 2bvcA1 ILE 248 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 2bvcA1 ILE 248 HD13 0.09 0.01 -0.13 -0.04 0.88 0.80 2bvcA1 ILE 249 H -0.33 0.71 -0.01 -0.55 8.25 8.07 2bvcA1 ILE 249 HA -0.27 -0.02 0.39 -0.75 4.18 3.53 2bvcA1 ILE 249 HB -0.40 0.11 0.10 -0.04 1.89 1.65 2bvcA1 ILE 249 HG12 -1.05 0.34 0.06 -0.04 1.49 0.80 2bvcA1 ILE 249 HG13 -1.09 -0.01 -0.06 -0.04 1.21 0.01 2bvcA1 ILE 249 HG23 -1.20 -0.02 -0.22 -0.04 0.93 -0.55 2bvcA1 ILE 249 HD13 -0.31 -0.03 -0.07 -0.04 0.88 0.42 2bvcA1 LYS 250 H -0.20 0.61 -0.19 -0.55 8.42 8.09 2bvcA1 LYS 250 HA -0.09 -0.04 0.31 -0.75 4.32 3.74 2bvcA1 LYS 250 HB2 -0.19 0.12 0.13 -0.04 1.87 1.89 2bvcA1 LYS 250 HB3 -0.12 -0.06 0.00 -0.04 1.79 1.57 2bvcA1 LYS 250 HG2 0.06 -0.04 -0.00 -0.04 1.46 1.44 2bvcA1 LYS 250 HG3 0.07 0.08 0.04 -0.04 1.46 1.61 2bvcA1 LYS 250 HD2 -0.08 0.04 -0.10 -0.04 1.69 1.51 2bvcA1 LYS 250 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.54 2bvcA1 LYS 250 HE2 0.18 -0.04 -0.03 -0.04 2.99 3.05 2bvcA1 LYS 250 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.89 2bvcA1 ASN 251 H -0.46 0.51 -0.19 -0.55 8.53 7.85 2bvcA1 ASN 251 HA -0.36 0.04 0.65 -0.75 4.76 4.34 2bvcA1 ASN 251 HB2 -1.57 0.20 0.12 -0.04 2.88 1.59 2bvcA1 ASN 251 HB3 -1.66 -0.06 0.03 -0.04 2.79 1.06 2bvcA1 ASN 251 HD21 -0.53 -0.08 0.01 -0.04 7.03 6.39 2bvcA1 ASN 251 HD22 -1.19 0.53 0.16 -0.04 7.74 7.20 2bvcA1 THR 252 H -0.22 0.61 -0.13 -0.55 8.28 7.99 2bvcA1 THR 252 HA 0.11 0.05 0.52 -0.75 4.39 4.32 2bvcA1 THR 252 HB -0.01 0.04 0.03 -0.04 4.32 4.34 2bvcA1 THR 252 HG23 0.07 -0.03 -0.22 -0.04 1.22 1.00 2bvcA1 ALA 253 H -0.06 0.47 -0.22 -0.55 8.40 8.05 2bvcA1 ALA 253 HA 0.03 0.03 0.38 -0.75 4.34 4.01 2bvcA1 ALA 253 HB3 0.02 0.01 -0.08 -0.04 1.41 1.32 2bvcA1 TRP 254 H 0.13 0.42 -0.18 -0.55 7.97 7.78 2bvcA1 TRP 254 HA -0.05 0.29 0.42 -0.75 4.62 4.52 2bvcA1 TRP 254 HB2 -0.15 0.13 0.20 -0.04 3.23 3.38 2bvcA1 TRP 254 HB3 -0.20 0.01 0.15 -0.04 3.23 3.14 2bvcA1 TRP 254 HD1 -0.09 0.00 -0.17 -0.04 7.22 6.93 2bvcA1 TRP 254 HE1 -0.03 -0.04 -0.02 -0.04 10.20 10.06 2bvcA1 TRP 254 HE3 -0.04 0.01 0.10 -0.04 7.59 7.63 2bvcA1 TRP 254 HZ2 -0.01 -0.04 -0.00 -0.04 7.44 7.35 2bvcA1 TRP 254 HZ3 0.02 -0.04 0.01 -0.04 7.13 7.07 2bvcA1 TRP 254 HH2 0.00 -0.03 0.00 -0.04 7.19 7.12 2bvcA1 GLN 255 H 0.06 0.54 -0.15 -0.55 8.47 8.38 2bvcA1 GLN 255 HA 0.07 0.01 0.48 -0.75 4.36 4.15 2bvcA1 GLN 255 HB2 0.07 0.11 0.09 -0.04 2.15 2.38 2bvcA1 GLN 255 HB3 0.08 -0.05 0.09 -0.04 2.02 2.09 2bvcA1 GLN 255 HG2 0.10 -0.08 0.05 -0.04 2.40 2.42 2bvcA1 GLN 255 HG3 -0.07 0.20 0.10 -0.04 2.39 2.59 2bvcA1 GLN 255 HE21 0.19 0.29 0.09 -0.04 6.97 7.50 2bvcA1 GLN 255 HE22 0.10 -0.09 -0.01 -0.04 7.69 7.65 2bvcA1 ASN 256 H 0.00 0.29 -0.74 -0.55 8.53 7.54 2bvcA1 ASN 256 HA -0.01 0.14 0.88 -0.75 4.76 5.02 2bvcA1 ASN 256 HB2 0.02 0.12 0.12 -0.04 2.88 3.11 2bvcA1 ASN 256 HB3 0.02 -0.12 0.19 -0.04 2.79 2.84 2bvcA1 ASN 256 HD21 0.06 -0.09 -0.06 -0.04 7.03 6.90 2bvcA1 ASN 256 HD22 0.05 0.62 0.05 -0.04 7.74 8.41 2bvcA1 GLY 257 H -0.14 0.42 -0.18 -0.55 8.43 7.99 2bvcA1 GLY 257 HA2 -0.20 -0.00 0.32 -0.51 4.01 3.61 2bvcA1 GLY 257 HA3 -0.09 -0.02 0.32 -0.51 4.01 3.72 2bvcA1 LYS 258 H -0.09 0.53 -0.09 -0.55 8.42 8.21 2bvcA1 LYS 258 HA -0.01 0.19 0.89 -0.75 4.32 4.64 2bvcA1 LYS 258 HB2 0.04 -0.07 -0.09 -0.04 1.87 1.70 2bvcA1 LYS 258 HB3 0.08 0.01 0.04 -0.04 1.79 1.88 2bvcA1 LYS 258 HG2 0.04 0.18 -0.23 -0.04 1.46 1.41 2bvcA1 LYS 258 HG3 0.12 -0.11 -0.08 -0.04 1.46 1.35 2bvcA1 LYS 258 HD2 0.18 -0.00 -0.14 -0.04 1.69 1.68 2bvcA1 LYS 258 HD3 0.07 0.12 -0.08 -0.04 1.68 1.75 2bvcA1 LYS 258 HE2 0.06 0.10 -0.03 -0.04 2.99 3.08 2bvcA1 LYS 258 HE3 0.18 -0.07 -0.04 -0.04 2.99 3.02 2bvcA1 THR 259 H 0.10 0.68 0.15 -0.55 8.28 8.66 2bvcA1 THR 259 HA 0.24 0.09 0.64 -0.75 4.39 4.60 2bvcA1 THR 259 HB 0.09 0.11 -0.18 -0.04 4.32 4.30 2bvcA1 THR 259 HG23 0.18 -0.03 -0.37 -0.04 1.22 0.96 2bvcA1 VAL 260 H 0.15 0.19 0.14 -0.55 8.24 8.17 2bvcA1 VAL 260 HA 0.01 0.34 1.04 -0.75 4.13 4.77 2bvcA1 VAL 260 HB -0.02 -0.03 0.05 -0.04 2.12 2.08 2bvcA1 VAL 260 HG13 -0.21 -0.01 -0.30 -0.04 0.97 0.40 2bvcA1 VAL 260 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 2bvcA1 THR 261 H -0.05 0.51 0.35 -0.55 8.28 8.54 2bvcA1 THR 261 HA 0.14 0.17 0.83 -0.75 4.39 4.77 2bvcA1 THR 261 HB 0.19 0.07 -0.05 -0.04 4.32 4.49 2bvcA1 THR 261 HG23 0.13 0.02 0.02 -0.04 1.22 1.35 2bvcA1 PHE 262 H 0.30 0.17 0.10 -0.55 8.34 8.36 2bvcA1 PHE 262 HA 0.14 0.26 0.86 -0.75 4.62 5.12 2bvcA1 PHE 262 HB2 0.05 -0.02 0.04 -0.04 3.15 3.18 2bvcA1 PHE 262 HB3 0.08 0.03 0.08 -0.04 3.06 3.21 2bvcA1 PHE 262 HD2 0.06 -0.01 -0.08 -0.04 7.28 7.21 2bvcA1 PHE 262 HE2 0.02 0.04 -0.11 -0.04 7.38 7.28 2bvcA1 PHE 262 HZ -0.57 -0.01 -0.11 -0.04 7.32 6.59 2bvcA1 MET 263 H 0.14 -0.06 -0.15 -0.55 8.47 7.86 2bvcA1 MET 263 HA 0.09 0.10 0.37 -0.75 4.52 4.33 2bvcA1 MET 263 HB2 0.01 -0.01 0.02 -0.04 2.15 2.14 2bvcA1 MET 263 HB3 0.05 -0.00 0.06 -0.04 2.03 2.10 2bvcA1 MET 263 HG2 0.08 -0.03 -0.05 -0.04 2.63 2.59 2bvcA1 MET 263 HG3 0.02 -0.05 -0.30 -0.04 2.56 2.20 2bvcA1 MET 263 HE3 -0.14 0.02 -0.13 -0.04 2.10 1.81 2bvcA1 PRO 264 HA 0.07 0.34 0.50 -0.51 4.44 4.84 2bvcA1 PRO 264 HB2 -0.00 0.08 -0.21 -0.04 2.28 2.11 2bvcA1 PRO 264 HB3 0.01 0.14 0.09 -0.04 2.02 2.22 2bvcA1 PRO 264 HG2 0.00 -0.13 -0.08 -0.04 2.03 1.78 2bvcA1 PRO 264 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 2bvcA1 PRO 264 HD2 0.02 0.00 0.06 -0.04 3.68 3.72 2bvcA1 PRO 264 HD3 0.06 0.13 0.17 -0.04 3.65 3.97 2bvcA1 LYS 265 H 0.01 0.02 -0.40 -0.55 8.42 7.49 2bvcA1 LYS 265 HA 0.02 0.17 0.75 -0.75 4.32 4.50 2bvcA1 LYS 265 HB2 -0.01 0.03 -0.41 -0.04 1.87 1.44 2bvcA1 LYS 265 HB3 -0.02 -0.05 -0.02 -0.04 1.79 1.66 2bvcA1 LYS 265 HG2 -0.02 0.00 -0.20 -0.04 1.46 1.20 2bvcA1 LYS 265 HG3 -0.02 0.01 -0.20 -0.04 1.46 1.21 2bvcA1 LYS 265 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.58 2bvcA1 LYS 265 HD3 -0.08 -0.04 -0.04 -0.04 1.68 1.48 2bvcA1 LYS 265 HE2 -0.16 0.14 0.03 -0.04 2.99 2.96 2bvcA1 LYS 265 HE3 -0.19 -0.03 0.12 -0.04 2.99 2.85 2bvcA1 PRO 266 HA -0.09 0.09 0.56 -0.51 4.44 4.49 2bvcA1 PRO 266 HB2 0.09 -0.01 -0.08 -0.04 2.28 2.25 2bvcA1 PRO 266 HB3 0.09 -0.03 0.01 -0.04 2.02 2.04 2bvcA1 PRO 266 HG2 -0.47 0.03 -0.06 -0.04 2.03 1.50 2bvcA1 PRO 266 HG3 -0.02 0.05 -0.06 -0.04 2.03 1.96 2bvcA1 PRO 266 HD2 0.05 0.19 0.01 -0.04 3.68 3.89 2bvcA1 PRO 266 HD3 0.07 0.32 -0.27 -0.04 3.65 3.72 2bvcA1 LEU 267 H -0.06 0.22 -0.19 -0.55 8.37 7.79 2bvcA1 LEU 267 HA -0.02 0.13 0.85 -0.75 4.35 4.56 2bvcA1 LEU 267 HB2 0.03 0.08 -0.07 -0.04 1.64 1.63 2bvcA1 LEU 267 HB3 0.08 0.01 -0.14 -0.04 1.64 1.54 2bvcA1 LEU 267 HG -0.22 -0.02 -0.20 -0.04 1.64 1.16 2bvcA1 LEU 267 HD13 0.46 -0.01 -0.09 -0.04 0.93 1.25 2bvcA1 LEU 267 HD23 -0.15 0.03 -0.16 -0.04 0.89 0.57 2bvcA1 PHE 268 H 0.12 0.14 0.09 -0.55 8.34 8.13 2bvcA1 PHE 268 HA -0.10 0.18 0.70 -0.75 4.62 4.65 2bvcA1 PHE 268 HB2 -0.02 0.04 0.03 -0.04 3.15 3.16 2bvcA1 PHE 268 HB3 -0.04 -0.04 0.14 -0.04 3.06 3.08 2bvcA1 PHE 268 HD2 -0.06 0.01 0.01 -0.04 7.28 7.21 2bvcA1 PHE 268 HE2 -0.07 0.01 -0.02 -0.04 7.38 7.27 2bvcA1 PHE 268 HZ -0.10 0.00 -0.02 -0.04 7.32 7.16 2bvcA1 GLY 269 H -0.38 0.26 0.13 -0.55 8.43 7.90 2bvcA1 GLY 269 HA2 -0.23 0.06 0.29 -0.51 4.01 3.62 2bvcA1 GLY 269 HA3 -0.47 0.05 0.47 -0.51 4.01 3.56 2bvcA1 ASP 270 H -0.18 0.30 -0.37 -0.55 8.40 7.60 2bvcA1 ASP 270 HA 0.18 0.11 0.39 -0.75 4.63 4.56 2bvcA1 ASP 270 HB2 0.21 0.02 -0.15 -0.04 2.71 2.75 2bvcA1 ASP 270 HB3 0.23 0.12 -0.06 -0.04 2.70 2.95 2bvcA1 ASN 271 H 0.21 -0.05 0.09 -0.55 8.53 8.23 2bvcA1 ASN 271 HA 0.10 0.09 0.42 -0.75 4.76 4.62 2bvcA1 ASN 271 HB2 0.16 -0.25 0.12 -0.04 2.88 2.86 2bvcA1 ASN 271 HB3 0.12 0.26 0.06 -0.04 2.79 3.19 2bvcA1 ASN 271 HD21 0.08 -0.03 -0.04 -0.04 7.03 7.00 2bvcA1 ASN 271 HD22 0.09 -0.04 0.05 -0.04 7.74 7.80 2bvcA1 GLY 272 H 0.03 0.13 0.23 -0.55 8.43 8.27 2bvcA1 GLY 272 HA2 0.11 0.04 0.82 -0.51 4.01 4.46 2bvcA1 GLY 272 HA3 0.04 0.12 0.48 -0.51 4.01 4.13 2bvcA1 SER 273 H 0.10 0.67 0.27 -0.55 8.46 8.96 2bvcA1 SER 273 HA 0.02 0.02 0.85 -0.75 4.49 4.63 2bvcA1 SER 273 HB2 0.12 0.14 -0.02 -0.04 3.95 4.15 2bvcA1 SER 273 HB3 0.07 0.17 -0.15 -0.04 3.93 3.98 2bvcA1 GLY 274 H -0.01 0.08 0.18 -0.55 8.43 8.13 2bvcA1 GLY 274 HA2 0.05 0.18 0.88 -0.51 4.01 4.60 2bvcA1 GLY 274 HA3 -0.00 0.09 0.38 -0.51 4.01 3.97 2bvcA1 MET 275 H 0.05 0.91 0.13 -0.55 8.47 9.02 2bvcA1 MET 275 HA 0.03 0.31 0.52 -0.75 4.52 4.63 2bvcA1 MET 275 HB2 0.14 -0.08 -0.37 -0.04 2.15 1.80 2bvcA1 MET 275 HB3 0.14 0.04 -0.33 -0.04 2.03 1.83 2bvcA1 MET 275 HG2 0.22 0.00 -0.25 -0.04 2.63 2.57 2bvcA1 MET 275 HG3 0.18 -0.03 -0.22 -0.04 2.56 2.44 2bvcA1 MET 275 HE3 0.26 0.04 -0.07 -0.04 2.10 2.29 2bvcA1 HIS 276 H -0.31 0.14 0.00 -0.55 8.41 7.70 2bvcA1 HIS 276 HA 0.05 0.29 0.50 -0.75 4.63 4.72 2bvcA1 HIS 276 HB2 0.16 -0.10 -0.01 -0.04 3.26 3.27 2bvcA1 HIS 276 HB3 0.07 -0.03 -0.13 -0.04 3.20 3.07 2bvcA1 HIS 276 HD2 0.03 0.26 0.08 -0.04 6.97 7.30 2bvcA1 HIS 276 HE1 0.07 -0.04 0.02 -0.04 7.75 7.76 2bvcA1 CYS 277 H 0.21 0.52 0.26 -0.55 8.50 8.94 2bvcA1 CYS 277 HA 0.19 0.27 0.97 -0.75 4.58 5.25 2bvcA1 CYS 277 HB2 0.31 -0.04 0.19 -0.04 2.97 3.39 2bvcA1 CYS 277 HB3 0.20 -0.04 -0.04 -0.04 2.97 3.06 2bvcA1 HIS 278 H 0.33 0.58 0.23 -0.55 8.41 9.00 2bvcA1 HIS 278 HA -0.01 0.34 0.94 -0.75 4.63 5.14 2bvcA1 HIS 278 HB2 -0.03 -0.06 0.18 -0.04 3.26 3.31 2bvcA1 HIS 278 HB3 -0.07 0.02 -0.03 -0.04 3.20 3.07 2bvcA1 HIS 278 HD2 0.08 0.07 -0.13 -0.04 6.97 6.95 2bvcA1 HIS 278 HE1 0.04 -0.03 -0.10 -0.04 7.75 7.61 2bvcA1 GLN 279 H -0.12 0.57 0.40 -0.55 8.47 8.78 2bvcA1 GLN 279 HA -0.38 0.40 1.10 -0.75 4.36 4.73 2bvcA1 GLN 279 HB2 -0.29 -0.03 0.07 -0.04 2.15 1.86 2bvcA1 GLN 279 HB3 -0.54 -0.06 -0.02 -0.04 2.02 1.36 2bvcA1 GLN 279 HG2 -1.33 -0.02 -0.10 -0.04 2.40 0.92 2bvcA1 GLN 279 HG3 -0.28 0.02 -0.64 -0.04 2.39 1.45 2bvcA1 GLN 279 HE21 0.31 -0.05 0.01 -0.04 6.97 7.20 2bvcA1 GLN 279 HE22 0.18 0.30 0.05 -0.04 7.69 8.18 2bvcA1 SER 280 H -0.20 0.47 0.31 -0.55 8.46 8.50 2bvcA1 SER 280 HA -0.16 0.05 0.61 -0.75 4.49 4.24 2bvcA1 SER 280 HB2 0.17 0.00 0.12 -0.04 3.95 4.20 2bvcA1 SER 280 HB3 0.00 0.15 -0.04 -0.04 3.93 4.01 2bvcA1 LEU 281 H -0.04 0.15 0.20 -0.55 8.37 8.12 2bvcA1 LEU 281 HA 0.15 0.32 1.12 -0.75 4.35 5.18 2bvcA1 LEU 281 HB2 -0.01 -0.05 0.07 -0.04 1.64 1.61 2bvcA1 LEU 281 HB3 0.07 0.05 0.00 -0.04 1.64 1.72 2bvcA1 LEU 281 HG -0.14 -0.06 -0.14 -0.04 1.64 1.26 2bvcA1 LEU 281 HD13 0.17 0.01 -0.12 -0.04 0.93 0.95 2bvcA1 LEU 281 HD23 0.12 0.01 -0.07 -0.04 0.89 0.91 2bvcA1 TRP 282 H 0.28 0.60 0.40 -0.55 7.97 8.71 2bvcA1 TRP 282 HA 0.03 0.23 0.97 -0.75 4.62 5.10 2bvcA1 TRP 282 HB2 0.07 -0.05 -0.01 -0.04 3.23 3.20 2bvcA1 TRP 282 HB3 0.11 -0.04 -0.17 -0.04 3.23 3.09 2bvcA1 TRP 282 HD1 0.12 -0.13 -0.83 -0.04 7.22 6.35 2bvcA1 TRP 282 HE1 -0.01 0.08 -0.15 -0.04 10.20 10.07 2bvcA1 TRP 282 HE3 0.13 -0.10 -0.64 -0.04 7.59 6.94 2bvcA1 TRP 282 HZ2 -0.05 0.25 0.02 -0.04 7.44 7.62 2bvcA1 TRP 282 HZ3 0.06 0.15 -0.10 -0.04 7.13 7.20 2bvcA1 TRP 282 HH2 0.02 -0.04 -0.02 -0.04 7.19 7.12 2bvcA1 LYS 283 H 0.12 0.83 0.29 -0.55 8.42 9.10 2bvcA1 LYS 283 HA 0.11 -0.07 0.85 -0.75 4.32 4.46 2bvcA1 LYS 283 HB2 0.05 0.06 -0.03 -0.04 1.87 1.90 2bvcA1 LYS 283 HB3 0.03 0.08 0.08 -0.04 1.79 1.94 2bvcA1 LYS 283 HG2 0.04 0.01 -0.14 -0.04 1.46 1.32 2bvcA1 LYS 283 HG3 0.04 -0.11 0.03 -0.04 1.46 1.38 2bvcA1 LYS 283 HD2 0.02 0.18 -0.21 -0.04 1.69 1.64 2bvcA1 LYS 283 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.59 2bvcA1 LYS 283 HE2 0.02 -0.09 -0.05 -0.04 2.99 2.82 2bvcA1 LYS 283 HE3 0.02 -0.04 -0.15 -0.04 2.99 2.77 2bvcA1 ASP 284 H 0.09 0.15 0.13 -0.55 8.40 8.22 2bvcA1 ASP 284 HA 0.08 0.05 0.32 -0.75 4.63 4.32 2bvcA1 ASP 284 HB2 0.05 0.17 0.02 -0.04 2.71 2.91 2bvcA1 ASP 284 HB3 0.05 0.02 0.20 -0.04 2.70 2.93 2bvcA1 GLY 285 H 0.21 -0.00 -0.28 -0.55 8.43 7.81 2bvcA1 GLY 285 HA2 0.31 -0.02 0.19 -0.51 4.01 3.98 2bvcA1 GLY 285 HA3 0.19 0.12 0.46 -0.51 4.01 4.26 2bvcA1 ALA 286 H 0.21 0.27 -0.40 -0.55 8.40 7.94 2bvcA1 ALA 286 HA 0.02 0.21 0.94 -0.75 4.34 4.75 2bvcA1 ALA 286 HB3 -0.02 0.05 0.01 -0.04 1.41 1.40 2bvcA1 PRO 287 HA -1.61 0.09 0.63 -0.51 4.44 3.04 2bvcA1 PRO 287 HB2 -0.61 0.02 -0.01 -0.04 2.28 1.64 2bvcA1 PRO 287 HB3 -1.59 0.09 0.07 -0.04 2.02 0.55 2bvcA1 PRO 287 HG2 -0.38 0.01 0.03 -0.04 2.03 1.65 2bvcA1 PRO 287 HG3 -0.49 -0.05 -0.20 -0.04 2.03 1.24 2bvcA1 PRO 287 HD2 -0.30 0.10 0.23 -0.04 3.68 3.68 2bvcA1 PRO 287 HD3 -0.75 0.17 0.15 -0.04 3.65 3.18 2bvcA1 LEU 288 H -0.43 0.43 0.41 -0.55 8.37 8.23 2bvcA1 LEU 288 HA -0.14 0.23 0.96 -0.75 4.35 4.65 2bvcA1 LEU 288 HB2 -0.09 0.06 0.06 -0.04 1.64 1.63 2bvcA1 LEU 288 HB3 -0.06 -0.06 0.14 -0.04 1.64 1.61 2bvcA1 LEU 288 HG -0.09 -0.05 -0.13 -0.04 1.64 1.34 2bvcA1 LEU 288 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 2bvcA1 LEU 288 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.80 2bvcA1 MET 289 H -0.22 0.17 0.13 -0.55 8.47 8.00 2bvcA1 MET 289 HA -0.09 -0.02 0.44 -0.75 4.52 4.09 2bvcA1 MET 289 HB2 -0.08 0.27 0.05 -0.04 2.15 2.35 2bvcA1 MET 289 HB3 -0.08 -0.05 0.09 -0.04 2.03 1.95 2bvcA1 MET 289 HG2 -0.15 -0.04 0.24 -0.04 2.63 2.63 2bvcA1 MET 289 HG3 -0.09 0.19 0.25 -0.04 2.56 2.87 2bvcA1 MET 289 HE3 -0.26 0.07 0.07 -0.04 2.10 1.95 2bvcA1 TYR 290 H -0.01 0.13 -0.27 -0.55 8.29 7.58 2bvcA1 TYR 290 HA -0.08 0.45 0.86 -0.75 4.56 5.03 2bvcA1 TYR 290 HB2 -0.11 0.06 0.00 -0.04 3.06 2.97 2bvcA1 TYR 290 HB3 -0.12 -0.04 0.04 -0.04 2.98 2.83 2bvcA1 TYR 290 HD2 -0.07 0.02 -0.13 -0.04 7.15 6.94 2bvcA1 TYR 290 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.73 2bvcA1 ASP 291 H -0.84 0.60 -0.14 -0.55 8.40 7.47 2bvcA1 ASP 291 HA -0.31 0.05 0.47 -0.75 4.63 4.09 2bvcA1 ASP 291 HB2 -0.16 0.08 -0.25 -0.04 2.71 2.34 2bvcA1 ASP 291 HB3 -0.20 0.16 -0.38 -0.04 2.70 2.23 2bvcA1 GLU 292 H -0.33 0.19 0.07 -0.55 8.60 7.99 2bvcA1 GLU 292 HA -0.32 0.10 0.30 -0.75 4.29 3.61 2bvcA1 GLU 292 HB2 0.00 0.00 0.13 -0.04 2.09 2.19 2bvcA1 GLU 292 HB3 -0.05 0.01 -0.00 -0.04 1.99 1.92 2bvcA1 GLU 292 HG2 0.06 0.02 0.08 -0.04 2.34 2.45 2bvcA1 GLU 292 HG3 0.08 0.00 0.03 -0.04 2.34 2.41 2bvcA1 THR 293 H -0.15 -0.02 -0.49 -0.55 8.28 7.07 2bvcA1 THR 293 HA -0.06 0.17 0.57 -0.75 4.39 4.32 2bvcA1 THR 293 HB -0.04 0.02 0.08 -0.04 4.32 4.34 2bvcA1 THR 293 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.07 2bvcA1 GLY 294 H -0.14 0.33 -0.20 -0.55 8.43 7.86 2bvcA1 GLY 294 HA2 -0.01 0.05 0.62 -0.51 4.01 4.16 2bvcA1 GLY 294 HA3 -0.06 0.34 0.32 -0.51 4.01 4.11 2bvcA1 TYR 295 H 0.14 0.15 0.15 -0.55 8.29 8.18 2bvcA1 TYR 295 HA -0.02 0.04 0.53 -0.75 4.56 4.36 2bvcA1 TYR 295 HB2 -0.01 0.04 0.14 -0.04 3.06 3.19 2bvcA1 TYR 295 HB3 0.04 0.02 0.16 -0.04 2.98 3.16 2bvcA1 TYR 295 HD2 0.08 0.01 -0.07 -0.04 7.15 7.14 2bvcA1 TYR 295 HE2 -0.05 -0.00 -0.06 -0.04 6.85 6.70 2bvcA1 ALA 296 H -0.46 0.14 0.19 -0.55 8.40 7.73 2bvcA1 ALA 296 HA -0.30 0.00 0.32 -0.75 4.34 3.61 2bvcA1 ALA 296 HB3 -0.37 0.04 0.06 -0.04 1.41 1.09 2bvcA1 GLY 297 H -0.14 0.47 -0.35 -0.55 8.43 7.86 2bvcA1 GLY 297 HA2 -0.25 0.18 0.18 -0.51 4.01 3.61 2bvcA1 GLY 297 HA3 -0.13 -0.02 0.26 -0.51 4.01 3.61 2bvcA1 LEU 298 H -0.08 0.18 -0.46 -0.55 8.37 7.47 2bvcA1 LEU 298 HA -0.09 0.33 0.82 -0.75 4.35 4.66 2bvcA1 LEU 298 HB2 0.02 0.01 -0.01 -0.04 1.64 1.62 2bvcA1 LEU 298 HB3 -0.05 -0.05 -0.06 -0.04 1.64 1.44 2bvcA1 LEU 298 HG -0.00 0.12 -0.26 -0.04 1.64 1.45 2bvcA1 LEU 298 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.88 2bvcA1 LEU 298 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 2bvcA1 SER 299 H -0.10 0.46 0.05 -0.55 8.46 8.32 2bvcA1 SER 299 HA -0.11 0.12 0.54 -0.75 4.49 4.28 2bvcA1 SER 299 HB2 -0.08 -0.06 0.09 -0.04 3.95 3.85 2bvcA1 SER 299 HB3 -0.10 0.17 -0.37 -0.04 3.93 3.59 2bvcA1 ASP 300 H -0.10 0.19 0.13 -0.55 8.40 8.07 2bvcA1 ASP 300 HA -0.31 0.11 0.42 -0.75 4.63 4.10 2bvcA1 ASP 300 HB2 -0.07 -0.00 0.10 -0.04 2.71 2.70 2bvcA1 ASP 300 HB3 -0.20 0.09 0.03 -0.04 2.70 2.58 2bvcA1 THR 301 H -0.07 0.11 -0.11 -0.55 8.28 7.66 2bvcA1 THR 301 HA 0.05 0.13 0.43 -0.75 4.39 4.24 2bvcA1 THR 301 HB -0.03 0.07 0.09 -0.04 4.32 4.40 2bvcA1 THR 301 HG23 0.03 0.01 -0.15 -0.04 1.22 1.06 2bvcA1 ALA 302 H -0.08 0.09 -0.26 -0.55 8.40 7.61 2bvcA1 ALA 302 HA -0.06 0.03 0.43 -0.75 4.34 3.99 2bvcA1 ALA 302 HB3 -0.09 0.02 0.10 -0.04 1.41 1.40 2bvcA1 ARG 303 H -0.15 0.56 -0.16 -0.55 8.46 8.16 2bvcA1 ARG 303 HA -0.20 0.01 0.42 -0.75 4.34 3.81 2bvcA1 ARG 303 HB2 -0.13 0.05 0.01 -0.04 1.90 1.78 2bvcA1 ARG 303 HB3 -0.30 0.06 0.08 -0.04 1.80 1.59 2bvcA1 ARG 303 HG2 -0.10 0.05 -0.07 -0.04 1.67 1.51 2bvcA1 ARG 303 HG3 -0.14 -0.04 0.02 -0.04 1.67 1.47 2bvcA1 ARG 303 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2bvcA1 ARG 303 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.09 2bvcA1 HIS 304 H -0.20 0.60 -0.13 -0.55 8.41 8.14 2bvcA1 HIS 304 HA -0.05 0.34 0.52 -0.75 4.63 4.69 2bvcA1 HIS 304 HB2 0.00 0.01 0.05 -0.04 3.26 3.29 2bvcA1 HIS 304 HB3 -0.02 0.10 -0.24 -0.04 3.20 3.00 2bvcA1 HIS 304 HD2 -0.04 0.18 -0.38 -0.04 6.97 6.69 2bvcA1 HIS 304 HE1 -0.02 -0.07 -0.02 -0.04 7.75 7.60 2bvcA1 TYR 305 H 0.14 0.38 -0.34 -0.55 8.29 7.92 2bvcA1 TYR 305 HA 0.00 0.13 0.61 -0.75 4.56 4.55 2bvcA1 TYR 305 HB2 -0.02 0.12 0.11 -0.04 3.06 3.23 2bvcA1 TYR 305 HB3 -0.07 0.11 0.14 -0.04 2.98 3.12 2bvcA1 TYR 305 HD2 -0.05 0.03 -0.22 -0.04 7.15 6.87 2bvcA1 TYR 305 HE2 -0.03 0.00 -0.09 -0.04 6.85 6.69 2bvcA1 ILE 306 H 0.03 0.53 -0.09 -0.55 8.25 8.16 2bvcA1 ILE 306 HA -0.03 -0.02 0.41 -0.75 4.18 3.78 2bvcA1 ILE 306 HB -0.30 0.19 0.15 -0.04 1.89 1.89 2bvcA1 ILE 306 HG12 -0.09 -0.07 -0.02 -0.04 1.49 1.26 2bvcA1 ILE 306 HG13 -0.07 0.13 0.07 -0.04 1.21 1.30 2bvcA1 ILE 306 HG23 -0.35 -0.02 -0.15 -0.04 0.93 0.36 2bvcA1 ILE 306 HD13 -0.30 -0.03 -0.10 -0.04 0.88 0.41 2bvcA1 GLY 307 H -0.06 0.64 -0.13 -0.55 8.43 8.33 2bvcA1 GLY 307 HA2 -0.03 -0.08 0.29 -0.51 4.01 3.68 2bvcA1 GLY 307 HA3 -0.02 0.33 0.11 -0.51 4.01 3.92 2bvcA1 GLY 308 H -0.05 0.48 -0.34 -0.55 8.43 7.97 2bvcA1 GLY 308 HA2 -0.04 -0.02 0.47 -0.51 4.01 3.92 2bvcA1 GLY 308 HA3 -0.06 0.18 0.31 -0.51 4.01 3.92 2bvcA1 LEU 309 H -0.13 0.46 -0.17 -0.55 8.37 7.98 2bvcA1 LEU 309 HA -0.14 -0.02 0.35 -0.75 4.35 3.79 2bvcA1 LEU 309 HB2 -0.22 0.12 0.14 -0.04 1.64 1.63 2bvcA1 LEU 309 HB3 -0.63 -0.05 -0.04 -0.04 1.64 0.88 2bvcA1 LEU 309 HG -0.24 0.17 0.00 -0.04 1.64 1.54 2bvcA1 LEU 309 HD13 -0.27 -0.03 -0.06 -0.04 0.93 0.54 2bvcA1 LEU 309 HD23 -0.31 -0.02 0.00 -0.04 0.89 0.52 2bvcA1 LEU 310 H -0.05 0.59 -0.12 -0.55 8.37 8.24 2bvcA1 LEU 310 HA 0.05 0.03 0.41 -0.75 4.35 4.08 2bvcA1 LEU 310 HB2 0.02 0.05 0.03 -0.04 1.64 1.70 2bvcA1 LEU 310 HB3 0.06 0.06 0.00 -0.04 1.64 1.72 2bvcA1 LEU 310 HG 0.01 0.10 -0.06 -0.04 1.64 1.65 2bvcA1 LEU 310 HD13 0.13 0.02 -0.23 -0.04 0.93 0.81 2bvcA1 LEU 310 HD23 0.14 -0.03 -0.22 -0.04 0.89 0.74 2bvcA1 HIS 311 H 0.01 0.43 -0.24 -0.55 8.41 8.07 2bvcA1 HIS 311 HA -0.12 0.06 0.58 -0.75 4.63 4.41 2bvcA1 HIS 311 HB2 -0.17 0.02 0.09 -0.04 3.26 3.16 2bvcA1 HIS 311 HB3 -0.33 0.09 0.15 -0.04 3.20 3.07 2bvcA1 HIS 311 HD2 -1.33 -0.01 -0.14 -0.04 6.97 5.44 2bvcA1 HIS 311 HE1 -0.11 -0.03 -0.01 -0.04 7.75 7.56 2bvcA1 HIS 312 H -0.11 0.51 -0.18 -0.55 8.41 8.09 2bvcA1 HIS 312 HA -0.33 0.12 0.61 -0.75 4.63 4.27 2bvcA1 HIS 312 HB2 -0.28 0.19 0.11 -0.04 3.26 3.23 2bvcA1 HIS 312 HB3 -0.55 -0.15 0.08 -0.04 3.20 2.54 2bvcA1 HIS 312 HD2 -0.25 0.16 0.10 -0.04 6.97 6.94 2bvcA1 HIS 312 HE1 -0.11 -0.07 -0.05 -0.04 7.75 7.49 2bvcA1 ALA 313 H 0.02 0.37 -0.30 -0.55 8.40 7.93 2bvcA1 ALA 313 HA 0.18 -0.12 0.38 -0.75 4.34 4.02 2bvcA1 ALA 313 HB3 0.14 0.07 0.03 -0.04 1.41 1.61 2bvcA1 PRO 314 HA 0.07 0.03 0.39 -0.51 4.44 4.42 2bvcA1 PRO 314 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.23 2bvcA1 PRO 314 HB3 0.02 -0.02 0.06 -0.04 2.02 2.03 2bvcA1 PRO 314 HG2 -0.06 0.08 0.03 -0.04 2.03 2.04 2bvcA1 PRO 314 HG3 0.01 0.05 0.02 -0.04 2.03 2.06 2bvcA1 PRO 314 HD2 -0.08 0.23 -0.33 -0.04 3.68 3.45 2bvcA1 PRO 314 HD3 0.00 0.19 -0.07 -0.04 3.65 3.72 2bvcA1 SER 315 H 0.10 0.50 -0.25 -0.55 8.46 8.26 2bvcA1 SER 315 HA 0.12 0.19 0.96 -0.75 4.49 5.00 2bvcA1 SER 315 HB2 0.18 -0.06 0.02 -0.04 3.95 4.06 2bvcA1 SER 315 HB3 0.14 0.03 -0.17 -0.04 3.93 3.89 2bvcA1 LEU 316 H 0.20 0.68 0.13 -0.55 8.37 8.83 2bvcA1 LEU 316 HA 0.30 0.02 0.39 -0.75 4.35 4.31 2bvcA1 LEU 316 HB2 0.25 0.01 -0.07 -0.04 1.64 1.79 2bvcA1 LEU 316 HB3 0.21 0.05 -0.12 -0.04 1.64 1.74 2bvcA1 LEU 316 HG 0.35 -0.06 -0.29 -0.04 1.64 1.60 2bvcA1 LEU 316 HD13 0.25 0.01 -0.20 -0.04 0.93 0.96 2bvcA1 LEU 316 HD23 0.15 0.01 -0.06 -0.04 0.89 0.96 2bvcA1 LEU 317 H 0.21 0.61 -0.24 -0.55 8.37 8.39 2bvcA1 LEU 317 HA 0.23 -0.09 0.27 -0.75 4.35 4.01 2bvcA1 LEU 317 HB2 0.23 0.09 -0.06 -0.04 1.64 1.86 2bvcA1 LEU 317 HB3 0.26 0.00 -0.01 -0.04 1.64 1.85 2bvcA1 LEU 317 HG 0.21 0.21 -0.04 -0.04 1.64 1.98 2bvcA1 LEU 317 HD13 0.20 0.01 -0.09 -0.04 0.93 1.00 2bvcA1 LEU 317 HD23 0.24 -0.04 -0.13 -0.04 0.89 0.91 2bvcA1 ALA 318 H 0.14 0.42 -0.57 -0.55 8.40 7.85 2bvcA1 ALA 318 HA 0.17 0.05 0.34 -0.75 4.34 4.15 2bvcA1 ALA 318 HB3 -0.02 0.04 -0.06 -0.04 1.41 1.32 2bvcA1 PHE 319 H 0.21 0.49 -0.29 -0.55 8.34 8.20 2bvcA1 PHE 319 HA 0.18 0.19 0.86 -0.75 4.62 5.09 2bvcA1 PHE 319 HB2 -0.00 0.11 0.04 -0.04 3.15 3.25 2bvcA1 PHE 319 HB3 -0.05 -0.08 -0.16 -0.04 3.06 2.72 2bvcA1 PHE 319 HD2 -0.65 0.02 -0.03 -0.04 7.28 6.58 2bvcA1 PHE 319 HE2 -1.13 -0.01 -0.07 -0.04 7.38 6.13 2bvcA1 PHE 319 HZ -0.33 -0.06 -0.09 -0.04 7.32 6.81 2bvcA1 THR 320 H 0.27 0.20 0.02 -0.55 8.28 8.23 2bvcA1 THR 320 HA 0.22 0.11 0.61 -0.75 4.39 4.58 2bvcA1 THR 320 HB 0.19 -0.01 0.03 -0.04 4.32 4.50 2bvcA1 THR 320 HG23 0.38 0.04 -0.07 -0.04 1.22 1.53 2bvcA1 ASN 321 H 0.18 0.49 -0.13 -0.55 8.53 8.53 2bvcA1 ASN 321 HA 0.02 0.06 0.72 -0.75 4.76 4.80 2bvcA1 ASN 321 HB2 0.02 0.02 0.10 -0.04 2.88 2.98 2bvcA1 ASN 321 HB3 -0.37 -0.06 0.05 -0.04 2.79 2.36 2bvcA1 ASN 321 HD21 -0.07 0.73 0.00 -0.04 7.03 7.65 2bvcA1 ASN 321 HD22 -0.19 -0.11 -0.03 -0.04 7.74 7.37 2bvcA1 PRO 322 HA 0.23 0.19 0.09 -0.51 4.44 4.45 2bvcA1 PRO 322 HB2 0.31 -0.02 0.06 -0.04 2.28 2.58 2bvcA1 PRO 322 HB3 0.56 0.19 -0.10 -0.04 2.02 2.63 2bvcA1 PRO 322 HG2 0.21 0.07 -0.33 -0.04 2.03 1.94 2bvcA1 PRO 322 HG3 0.32 0.07 -0.14 -0.04 2.03 2.24 2bvcA1 PRO 322 HD2 0.11 -0.05 -0.16 -0.04 3.68 3.54 2bvcA1 PRO 322 HD3 0.16 0.25 -0.56 -0.04 3.65 3.46 2bvcA1 THR 323 H 0.08 0.10 -0.31 -0.55 8.28 7.60 2bvcA1 THR 323 HA 0.05 0.30 1.04 -0.75 4.39 5.03 2bvcA1 THR 323 HB 0.02 -0.08 0.14 -0.04 4.32 4.36 2bvcA1 THR 323 HG23 0.05 0.05 -0.16 -0.04 1.22 1.12 2bvcA1 VAL 324 H 0.03 0.23 0.14 -0.55 8.24 8.10 2bvcA1 VAL 324 HA 0.14 0.01 0.52 -0.75 4.13 4.05 2bvcA1 VAL 324 HB 0.00 0.01 0.12 -0.04 2.12 2.21 2bvcA1 VAL 324 HG13 0.03 0.02 -0.04 -0.04 0.97 0.93 2bvcA1 VAL 324 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.92 2bvcA1 ASN 325 H 0.02 0.08 -0.12 -0.55 8.53 7.96 2bvcA1 ASN 325 HA 0.00 0.14 0.29 -0.75 4.76 4.45 2bvcA1 ASN 325 HB2 -0.04 0.03 0.05 -0.04 2.88 2.88 2bvcA1 ASN 325 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.74 2bvcA1 ASN 325 HD21 -0.08 0.35 -0.03 -0.04 7.03 7.23 2bvcA1 ASN 325 HD22 -0.07 -0.02 -0.00 -0.04 7.74 7.61 2bvcA1 SER 326 H -0.00 0.04 -0.45 -0.55 8.46 7.49 2bvcA1 SER 326 HA -0.10 0.03 0.36 -0.75 4.49 4.03 2bvcA1 SER 326 HB2 -0.41 0.29 -0.03 -0.04 3.95 3.77 2bvcA1 SER 326 HB3 -0.50 0.09 -0.08 -0.04 3.93 3.40 2bvcA1 TYR 327 H 0.09 0.32 -0.36 -0.55 8.29 7.78 2bvcA1 TYR 327 HA 0.04 0.11 0.33 -0.75 4.56 4.29 2bvcA1 TYR 327 HB2 0.02 -0.03 0.11 -0.04 3.06 3.12 2bvcA1 TYR 327 HB3 0.03 0.32 0.03 -0.04 2.98 3.32 2bvcA1 TYR 327 HD2 0.04 0.18 -0.09 -0.04 7.15 7.23 2bvcA1 TYR 327 HE2 0.05 0.04 -0.15 -0.04 6.85 6.76 2bvcA1 LYS 328 H 0.05 0.26 -0.35 -0.55 8.42 7.83 2bvcA1 LYS 328 HA 0.05 0.11 0.64 -0.75 4.32 4.37 2bvcA1 LYS 328 HB2 0.01 0.11 0.11 -0.04 1.87 2.06 2bvcA1 LYS 328 HB3 0.01 0.00 -0.06 -0.04 1.79 1.70 2bvcA1 LYS 328 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.37 2bvcA1 LYS 328 HG3 0.02 -0.00 0.03 -0.04 1.46 1.47 2bvcA1 LYS 328 HD2 0.06 0.05 -0.15 -0.04 1.69 1.60 2bvcA1 LYS 328 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 2bvcA1 LYS 328 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 2bvcA1 LYS 328 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 2bvcA1 ARG 329 H -0.01 0.32 -0.27 -0.55 8.46 7.94 2bvcA1 ARG 329 HA -0.03 0.05 0.60 -0.75 4.34 4.21 2bvcA1 ARG 329 HB2 -0.00 -0.05 -0.08 -0.04 1.90 1.73 2bvcA1 ARG 329 HB3 -0.03 0.23 0.13 -0.04 1.80 2.09 2bvcA1 ARG 329 HG2 0.03 0.05 -0.28 -0.04 1.67 1.43 2bvcA1 ARG 329 HG3 0.03 -0.13 0.01 -0.04 1.67 1.55 2bvcA1 ARG 329 HD2 0.04 0.03 -0.18 -0.04 3.22 3.06 2bvcA1 ARG 329 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.14 2bvcA1 LEU 330 H 0.01 0.15 -0.20 -0.55 8.37 7.79 2bvcA1 LEU 330 HA 0.07 0.13 0.41 -0.75 4.35 4.21 2bvcA1 LEU 330 HB2 0.11 0.01 0.13 -0.04 1.64 1.86 2bvcA1 LEU 330 HB3 0.10 0.05 0.12 -0.04 1.64 1.88 2bvcA1 LEU 330 HG -0.09 0.03 -0.02 -0.04 1.64 1.51 2bvcA1 LEU 330 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.77 2bvcA1 LEU 330 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 2bvcA1 VAL 331 H 0.08 0.62 -0.30 -0.55 8.24 8.09 2bvcA1 VAL 331 HA 0.07 0.15 0.69 -0.75 4.13 4.29 2bvcA1 VAL 331 HB 0.09 -0.04 0.05 -0.04 2.12 2.18 2bvcA1 VAL 331 HG13 0.07 -0.01 -0.21 -0.04 0.97 0.78 2bvcA1 VAL 331 HG23 0.12 0.01 -0.13 -0.04 0.95 0.91 2bvcA1 PRO 332 HA -0.59 0.02 0.41 -0.51 4.44 3.77 2bvcA1 PRO 332 HB2 -0.25 -0.01 -0.01 -0.04 2.28 1.97 2bvcA1 PRO 332 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 2bvcA1 PRO 332 HG2 -0.05 0.01 0.08 -0.04 2.03 2.03 2bvcA1 PRO 332 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 2bvcA1 PRO 332 HD2 0.03 0.09 0.19 -0.04 3.68 3.96 2bvcA1 PRO 332 HD3 0.03 0.19 0.16 -0.04 3.65 3.99 2bvcA1 GLY 333 H -1.84 0.04 0.21 -0.55 8.43 6.30 2bvcA1 GLY 333 HA2 -0.53 -0.05 0.30 -0.51 4.01 3.21 2bvcA1 GLY 333 HA3 -0.68 0.21 0.58 -0.51 4.01 3.61 2bvcA1 TYR 334 H -0.24 0.10 0.10 -0.55 8.29 7.71 2bvcA1 TYR 334 HA -0.02 0.17 0.86 -0.75 4.56 4.82 2bvcA1 TYR 334 HB2 -0.02 0.17 0.02 -0.04 3.06 3.19 2bvcA1 TYR 334 HB3 0.01 -0.14 0.15 -0.04 2.98 2.96 2bvcA1 TYR 334 HD2 -0.05 0.03 -0.33 -0.04 7.15 6.75 2bvcA1 TYR 334 HE2 -0.08 0.03 -0.30 -0.04 6.85 6.47 2bvcA1 GLU 335 H 0.17 -0.01 0.06 -0.55 8.60 8.27 2bvcA1 GLU 335 HA 0.21 0.06 0.33 -0.75 4.29 4.13 2bvcA1 GLU 335 HB2 0.10 0.16 0.11 -0.04 2.09 2.41 2bvcA1 GLU 335 HB3 0.07 0.03 0.23 -0.04 1.99 2.28 2bvcA1 GLU 335 HG2 0.05 -0.04 -0.04 -0.04 2.34 2.26 2bvcA1 GLU 335 HG3 0.05 -0.08 -0.29 -0.04 2.34 1.99 2bvcA1 ALA 336 H 0.19 -0.07 -0.27 -0.55 8.40 7.70 2bvcA1 ALA 336 HA 0.12 0.25 0.77 -0.75 4.34 4.72 2bvcA1 ALA 336 HB3 0.11 0.04 -0.05 -0.04 1.41 1.47 2bvcA1 PRO 337 HA 0.14 0.08 0.25 -0.51 4.44 4.40 2bvcA1 PRO 337 HB2 0.08 0.00 -0.12 -0.04 2.28 2.21 2bvcA1 PRO 337 HB3 0.08 -0.03 -0.15 -0.04 2.02 1.89 2bvcA1 PRO 337 HG2 -0.00 -0.07 -0.12 -0.04 2.03 1.79 2bvcA1 PRO 337 HG3 0.03 0.17 -0.08 -0.04 2.03 2.10 2bvcA1 PRO 337 HD2 0.05 0.12 0.05 -0.04 3.68 3.87 2bvcA1 PRO 337 HD3 0.06 0.22 0.06 -0.04 3.65 3.96 2bvcA1 ILE 338 H 0.16 0.05 0.16 -0.55 8.25 8.07 2bvcA1 ILE 338 HA 0.12 0.31 0.78 -0.75 4.18 4.64 2bvcA1 ILE 338 HB 0.12 0.02 0.06 -0.04 1.89 2.05 2bvcA1 ILE 338 HG12 0.40 -0.04 -0.05 -0.04 1.49 1.75 2bvcA1 ILE 338 HG13 0.15 0.00 -0.12 -0.04 1.21 1.20 2bvcA1 ILE 338 HG23 0.13 0.04 -0.38 -0.04 0.93 0.68 2bvcA1 ILE 338 HD13 0.19 0.02 -0.07 -0.04 0.88 0.98 2bvcA1 ASN 339 H 0.10 0.05 0.18 -0.55 8.53 8.31 2bvcA1 ASN 339 HA 0.08 0.08 0.65 -0.75 4.76 4.82 2bvcA1 ASN 339 HB2 0.05 0.17 0.00 -0.04 2.88 3.07 2bvcA1 ASN 339 HB3 0.06 0.10 -0.10 -0.04 2.79 2.80 2bvcA1 ASN 339 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 2bvcA1 ASN 339 HD22 0.04 0.12 -0.09 -0.04 7.74 7.77 2bvcA1 LEU 340 H 0.06 0.69 0.10 -0.55 8.37 8.67 2bvcA1 LEU 340 HA 0.11 0.09 0.67 -0.75 4.35 4.47 2bvcA1 LEU 340 HB2 0.06 0.04 0.19 -0.04 1.64 1.90 2bvcA1 LEU 340 HB3 0.09 -0.03 0.10 -0.04 1.64 1.75 2bvcA1 LEU 340 HG 0.08 0.06 -0.42 -0.04 1.64 1.32 2bvcA1 LEU 340 HD13 0.05 0.04 -0.05 -0.04 0.93 0.94 2bvcA1 LEU 340 HD23 0.14 -0.01 -0.22 -0.04 0.89 0.75 2bvcA1 VAL 341 H 0.08 0.18 0.06 -0.55 8.24 8.01 2bvcA1 VAL 341 HA 0.10 0.27 0.87 -0.75 4.13 4.62 2bvcA1 VAL 341 HB -0.03 0.04 0.15 -0.04 2.12 2.24 2bvcA1 VAL 341 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 2bvcA1 VAL 341 HG23 -0.01 -0.03 -0.09 -0.04 0.95 0.78 2bvcA1 TYR 342 H 0.17 0.28 0.18 -0.55 8.29 8.36 2bvcA1 TYR 342 HA 0.04 0.29 1.04 -0.75 4.56 5.18 2bvcA1 TYR 342 HB2 0.05 0.02 0.07 -0.04 3.06 3.16 2bvcA1 TYR 342 HB3 0.04 -0.01 -0.02 -0.04 2.98 2.95 2bvcA1 TYR 342 HD2 0.06 -0.01 -0.10 -0.04 7.15 7.05 2bvcA1 TYR 342 HE2 0.10 0.09 -0.15 -0.04 6.85 6.85 2bvcA1 SER 343 H 0.14 0.55 0.26 -0.55 8.46 8.86 2bvcA1 SER 343 HA -0.02 -0.00 0.56 -0.75 4.49 4.28 2bvcA1 SER 343 HB2 -0.08 0.11 -0.24 -0.04 3.95 3.70 2bvcA1 SER 343 HB3 -0.02 -0.04 -0.09 -0.04 3.93 3.74 2bvcA1 GLN 344 H 0.17 0.13 0.13 -0.55 8.47 8.35 2bvcA1 GLN 344 HA 0.02 -0.00 0.77 -0.75 4.36 4.39 2bvcA1 GLN 344 HB2 -0.08 0.14 0.14 -0.04 2.15 2.30 2bvcA1 GLN 344 HB3 -0.19 -0.01 0.15 -0.04 2.02 1.94 2bvcA1 GLN 344 HG2 -0.08 -0.05 0.09 -0.04 2.40 2.32 2bvcA1 GLN 344 HG3 -0.05 0.03 -0.12 -0.04 2.39 2.20 2bvcA1 GLN 344 HE21 -0.16 -0.00 0.03 -0.04 6.97 6.79 2bvcA1 GLN 344 HE22 -0.11 0.01 0.02 -0.04 7.69 7.57 2bvcA1 ARG 345 H -0.00 0.54 0.20 -0.55 8.46 8.65 2bvcA1 ARG 345 HA -0.01 -0.01 0.31 -0.75 4.34 3.88 2bvcA1 ARG 345 HB2 -0.02 -0.07 -0.36 -0.04 1.90 1.42 2bvcA1 ARG 345 HB3 -0.02 0.12 -0.02 -0.04 1.80 1.84 2bvcA1 ARG 345 HG2 -0.01 -0.01 0.12 -0.04 1.67 1.73 2bvcA1 ARG 345 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.66 2bvcA1 ARG 345 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2bvcA1 ARG 345 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.16 2bvcA1 ASN 346 H -0.01 0.22 -0.57 -0.55 8.53 7.62 2bvcA1 ASN 346 HA -0.04 0.08 0.40 -0.75 4.76 4.44 2bvcA1 ASN 346 HB2 -0.02 0.15 -0.18 -0.04 2.88 2.78 2bvcA1 ASN 346 HB3 -0.02 0.05 0.03 -0.04 2.79 2.80 2bvcA1 ASN 346 HD21 -0.09 0.41 0.10 -0.04 7.03 7.42 2bvcA1 ASN 346 HD22 -0.05 0.04 0.04 -0.04 7.74 7.73 2bvcA1 ARG 347 H -0.05 0.23 0.17 -0.55 8.46 8.26 2bvcA1 ARG 347 HA -0.05 0.20 0.47 -0.75 4.34 4.20 2bvcA1 ARG 347 HB2 -0.04 -0.02 0.11 -0.04 1.90 1.90 2bvcA1 ARG 347 HB3 -0.02 0.05 0.13 -0.04 1.80 1.92 2bvcA1 ARG 347 HG2 -0.04 0.07 0.00 -0.04 1.67 1.66 2bvcA1 ARG 347 HG3 -0.03 -0.04 -0.13 -0.04 1.67 1.43 2bvcA1 ARG 347 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2bvcA1 ARG 347 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 2bvcA1 SER 348 H -0.12 0.00 -0.39 -0.55 8.46 7.41 2bvcA1 SER 348 HA -0.09 0.26 0.74 -0.75 4.49 4.64 2bvcA1 SER 348 HB2 -1.24 -0.02 0.13 -0.04 3.95 2.79 2bvcA1 SER 348 HB3 -0.53 -0.02 0.03 -0.04 3.93 3.37 2bvcA1 ALA 349 H -0.06 0.28 -0.30 -0.55 8.40 7.77 2bvcA1 ALA 349 HA -0.02 0.09 0.59 -0.75 4.34 4.25 2bvcA1 ALA 349 HB3 0.00 0.05 -0.05 -0.04 1.41 1.37 2bvcA1 CYS 350 H 0.08 0.27 0.28 -0.55 8.50 8.57 2bvcA1 CYS 350 HA 0.09 0.09 0.63 -0.75 4.58 4.63 2bvcA1 CYS 350 HB2 0.13 0.34 0.34 -0.04 2.97 3.73 2bvcA1 CYS 350 HB3 0.17 0.08 0.20 -0.04 2.97 3.37 2bvcA1 VAL 351 H 0.15 0.40 0.24 -0.55 8.24 8.48 2bvcA1 VAL 351 HA 0.17 0.36 1.00 -0.75 4.13 4.90 2bvcA1 VAL 351 HB 0.20 -0.10 0.11 -0.04 2.12 2.29 2bvcA1 VAL 351 HG13 0.08 -0.01 -0.21 -0.04 0.97 0.78 2bvcA1 VAL 351 HG23 0.20 -0.01 -0.14 -0.04 0.95 0.95 2bvcA1 ARG 352 H 0.01 0.52 0.22 -0.55 8.46 8.66 2bvcA1 ARG 352 HA 0.05 0.35 0.99 -0.75 4.34 4.97 2bvcA1 ARG 352 HB2 -0.02 0.26 -0.06 -0.04 1.90 2.04 2bvcA1 ARG 352 HB3 -0.06 0.02 0.02 -0.04 1.80 1.74 2bvcA1 ARG 352 HG2 -0.02 -0.04 -0.54 -0.04 1.67 1.03 2bvcA1 ARG 352 HG3 -0.00 -0.18 -0.21 -0.04 1.67 1.24 2bvcA1 ARG 352 HD2 -0.02 -0.05 -0.59 -0.04 3.22 2.51 2bvcA1 ARG 352 HD3 -0.04 0.08 -0.24 -0.04 3.22 2.98 2bvcA1 ILE 353 H 0.06 0.25 0.06 -0.55 8.25 8.07 2bvcA1 ILE 353 HA 0.01 0.30 1.02 -0.75 4.18 4.75 2bvcA1 ILE 353 HB 0.01 -0.18 0.18 -0.04 1.89 1.85 2bvcA1 ILE 353 HG12 0.21 -0.12 -0.22 -0.04 1.49 1.31 2bvcA1 ILE 353 HG13 0.17 0.04 -0.07 -0.04 1.21 1.31 2bvcA1 ILE 353 HG23 -0.00 0.12 0.05 -0.04 0.93 1.06 2bvcA1 ILE 353 HD13 0.08 0.03 -0.20 -0.04 0.88 0.76 2bvcA1 PRO 354 HA 0.03 -0.03 0.46 -0.51 4.44 4.39 2bvcA1 PRO 354 HB2 0.09 0.08 -0.15 -0.04 2.28 2.26 2bvcA1 PRO 354 HB3 0.12 0.02 -0.01 -0.04 2.02 2.11 2bvcA1 PRO 354 HG2 0.07 0.07 0.01 -0.04 2.03 2.15 2bvcA1 PRO 354 HG3 0.18 0.04 -0.07 -0.04 2.03 2.13 2bvcA1 PRO 354 HD2 -0.01 0.33 0.27 -0.04 3.68 4.23 2bvcA1 PRO 354 HD3 -0.06 0.16 -0.05 -0.04 3.65 3.66 2bvcA1 ILE 355 H 0.02 0.11 0.14 -0.55 8.25 7.97 2bvcA1 ILE 355 HA -0.00 0.06 0.54 -0.75 4.18 4.02 2bvcA1 ILE 355 HB 0.01 0.02 0.17 -0.04 1.89 2.05 2bvcA1 ILE 355 HG12 -0.00 -0.03 0.12 -0.04 1.49 1.53 2bvcA1 ILE 355 HG13 -0.01 0.02 0.03 -0.04 1.21 1.21 2bvcA1 ILE 355 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.79 2bvcA1 ILE 355 HD13 -0.03 0.02 -0.09 -0.04 0.88 0.74 2bvcA1 THR 356 H 0.01 0.11 0.21 -0.55 8.28 8.06 2bvcA1 THR 356 HA 0.02 0.21 0.91 -0.75 4.39 4.78 2bvcA1 THR 356 HB 0.01 -0.09 -0.08 -0.04 4.32 4.12 2bvcA1 THR 356 HG23 0.03 0.06 -0.29 -0.04 1.22 0.98 2bvcA1 GLY 357 H 0.02 0.00 0.09 -0.55 8.43 7.99 2bvcA1 GLY 357 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 2bvcA1 GLY 357 HA3 -0.00 0.09 0.61 -0.51 4.01 4.20 2bvcA1 SER 358 H -0.02 0.13 0.16 -0.55 8.46 8.18 2bvcA1 SER 358 HA 0.02 0.15 0.31 -0.75 4.49 4.21 2bvcA1 SER 358 HB2 -0.02 0.01 0.07 -0.04 3.95 3.98 2bvcA1 SER 358 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 2bvcA1 ASN 359 H -0.10 0.10 -0.13 -0.55 8.53 7.85 2bvcA1 ASN 359 HA -0.20 0.12 0.47 -0.75 4.76 4.39 2bvcA1 ASN 359 HB2 -0.06 0.03 0.09 -0.04 2.88 2.89 2bvcA1 ASN 359 HB3 -0.07 0.07 0.08 -0.04 2.79 2.83 2bvcA1 ASN 359 HD21 0.02 0.04 -0.05 -0.04 7.03 7.00 2bvcA1 ASN 359 HD22 -0.00 0.07 -0.02 -0.04 7.74 7.75 2bvcA1 PRO 360 HA -0.51 0.12 0.37 -0.51 4.44 3.91 2bvcA1 PRO 360 HB2 -0.24 0.04 0.00 -0.04 2.28 2.04 2bvcA1 PRO 360 HB3 -0.23 0.02 0.09 -0.04 2.02 1.86 2bvcA1 PRO 360 HG2 -0.19 0.04 0.11 -0.04 2.03 1.94 2bvcA1 PRO 360 HG3 -0.49 0.09 0.12 -0.04 2.03 1.71 2bvcA1 PRO 360 HD2 -0.18 0.03 0.22 -0.04 3.68 3.71 2bvcA1 PRO 360 HD3 -0.30 0.23 0.34 -0.04 3.65 3.87 2bvcA1 LYS 361 H -0.11 0.09 -0.21 -0.55 8.42 7.63 2bvcA1 LYS 361 HA -0.08 0.10 0.50 -0.75 4.32 4.08 2bvcA1 LYS 361 HB2 0.11 -0.02 -0.02 -0.04 1.87 1.90 2bvcA1 LYS 361 HB3 0.42 0.04 0.01 -0.04 1.79 2.22 2bvcA1 LYS 361 HG2 0.08 0.04 0.02 -0.04 1.46 1.56 2bvcA1 LYS 361 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.39 2bvcA1 LYS 361 HD2 0.11 -0.02 0.00 -0.04 1.69 1.74 2bvcA1 LYS 361 HD3 0.30 0.02 -0.01 -0.04 1.68 1.96 2bvcA1 LYS 361 HE2 0.22 0.07 0.04 -0.04 2.99 3.29 2bvcA1 LYS 361 HE3 0.06 -0.03 0.03 -0.04 2.99 3.01 2bvcA1 ALA 362 H -0.04 0.16 -0.43 -0.55 8.40 7.54 2bvcA1 ALA 362 HA 0.04 0.11 0.44 -0.75 4.34 4.17 2bvcA1 ALA 362 HB3 0.00 0.02 -0.02 -0.04 1.41 1.36 2bvcA1 LYS 363 H -0.04 0.15 -0.52 -0.55 8.42 7.45 2bvcA1 LYS 363 HA 0.02 0.06 0.38 -0.75 4.32 4.03 2bvcA1 LYS 363 HB2 0.07 -0.00 -0.01 -0.04 1.87 1.89 2bvcA1 LYS 363 HB3 0.03 -0.09 -0.01 -0.04 1.79 1.67 2bvcA1 LYS 363 HG2 0.15 0.07 -0.16 -0.04 1.46 1.47 2bvcA1 LYS 363 HG3 0.04 0.00 -0.17 -0.04 1.46 1.29 2bvcA1 LYS 363 HD2 0.11 -0.06 -0.09 -0.04 1.69 1.62 2bvcA1 LYS 363 HD3 0.32 -0.01 -0.03 -0.04 1.68 1.92 2bvcA1 LYS 363 HE2 0.01 0.18 -0.03 -0.04 2.99 3.11 2bvcA1 LYS 363 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 2bvcA1 ARG 364 H 0.01 0.29 0.25 -0.55 8.46 8.45 2bvcA1 ARG 364 HA -0.06 0.03 0.54 -0.75 4.34 4.09 2bvcA1 ARG 364 HB2 -0.08 0.26 0.08 -0.04 1.90 2.12 2bvcA1 ARG 364 HB3 -0.04 0.07 -0.39 -0.04 1.80 1.40 2bvcA1 ARG 364 HG2 0.05 -0.00 -0.34 -0.04 1.67 1.33 2bvcA1 ARG 364 HG3 0.05 -0.09 -0.20 -0.04 1.67 1.38 2bvcA1 ARG 364 HD2 -0.01 0.03 -0.28 -0.04 3.22 2.92 2bvcA1 ARG 364 HD3 0.05 0.05 -0.04 -0.04 3.22 3.23 2bvcA1 LEU 365 H -0.12 0.39 0.34 -0.55 8.37 8.43 2bvcA1 LEU 365 HA -0.05 0.20 0.98 -0.75 4.35 4.73 2bvcA1 LEU 365 HB2 -0.03 0.02 -0.01 -0.04 1.64 1.58 2bvcA1 LEU 365 HB3 -0.08 -0.01 0.03 -0.04 1.64 1.54 2bvcA1 LEU 365 HG -0.18 0.05 0.22 -0.04 1.64 1.68 2bvcA1 LEU 365 HD13 -0.00 -0.00 -0.19 -0.04 0.93 0.69 2bvcA1 LEU 365 HD23 -0.22 -0.02 -0.03 -0.04 0.89 0.58 2bvcA1 GLU 366 H -0.09 0.73 0.31 -0.55 8.60 9.01 2bvcA1 GLU 366 HA -0.26 0.20 0.90 -0.75 4.29 4.37 2bvcA1 GLU 366 HB2 -0.86 -0.01 -0.04 -0.04 2.09 1.14 2bvcA1 GLU 366 HB3 -0.21 0.02 0.17 -0.04 1.99 1.93 2bvcA1 GLU 366 HG2 -0.14 0.01 -0.53 -0.04 2.34 1.64 2bvcA1 GLU 366 HG3 -0.30 -0.01 -0.24 -0.04 2.34 1.75 2bvcA1 PHE 367 H 0.16 0.64 0.14 -0.55 8.34 8.73 2bvcA1 PHE 367 HA 0.03 0.15 0.91 -0.75 4.62 4.96 2bvcA1 PHE 367 HB2 0.08 -0.01 0.12 -0.04 3.15 3.30 2bvcA1 PHE 367 HB3 0.11 0.00 0.29 -0.04 3.06 3.42 2bvcA1 PHE 367 HD2 0.13 0.07 0.06 -0.04 7.28 7.50 2bvcA1 PHE 367 HE2 0.13 0.00 -0.08 -0.04 7.38 7.40 2bvcA1 PHE 367 HZ 0.12 0.01 -0.08 -0.04 7.32 7.33 2bvcA1 ARG 368 H 0.06 0.75 0.34 -0.55 8.46 9.05 2bvcA1 ARG 368 HA -0.04 -0.01 0.42 -0.75 4.34 3.96 2bvcA1 ARG 368 HB2 -0.06 0.17 0.08 -0.04 1.90 2.05 2bvcA1 ARG 368 HB3 -0.17 0.05 0.09 -0.04 1.80 1.73 2bvcA1 ARG 368 HG2 -0.56 -0.08 -0.10 -0.04 1.67 0.88 2bvcA1 ARG 368 HG3 -0.13 -0.05 -0.17 -0.04 1.67 1.27 2bvcA1 ARG 368 HD2 -0.15 -0.15 -0.11 -0.04 3.22 2.77 2bvcA1 ARG 368 HD3 -0.08 0.24 -0.15 -0.04 3.22 3.19 2bvcA1 SER 369 H -0.59 0.03 -0.07 -0.55 8.46 7.28 2bvcA1 SER 369 HA -0.10 0.09 0.38 -0.75 4.49 4.11 2bvcA1 SER 369 HB2 -0.19 -0.02 0.07 -0.04 3.95 3.76 2bvcA1 SER 369 HB3 -0.94 -0.03 0.01 -0.04 3.93 2.93 2bvcA1 PRO 370 HA -0.00 0.07 0.19 -0.51 4.44 4.19 2bvcA1 PRO 370 HB2 0.12 0.27 -0.03 -0.04 2.28 2.60 2bvcA1 PRO 370 HB3 0.14 0.01 0.13 -0.04 2.02 2.25 2bvcA1 PRO 370 HG2 0.12 0.02 0.04 -0.04 2.03 2.17 2bvcA1 PRO 370 HG3 -0.06 -0.07 -0.00 -0.04 2.03 1.85 2bvcA1 PRO 370 HD2 -0.22 0.27 -0.23 -0.04 3.68 3.46 2bvcA1 PRO 370 HD3 -1.33 -0.12 -0.07 -0.04 3.65 2.09 2bvcA1 ASP 371 H 0.06 0.47 0.36 -0.55 8.40 8.75 2bvcA1 ASP 371 HA 0.08 0.03 0.64 -0.75 4.63 4.62 2bvcA1 ASP 371 HB2 0.07 0.07 0.25 -0.04 2.71 3.05 2bvcA1 ASP 371 HB3 0.03 0.16 0.13 -0.04 2.70 2.98 2bvcA1 SER 372 H 0.14 0.33 0.01 -0.55 8.46 8.40 2bvcA1 SER 372 HA 0.09 0.19 0.88 -0.75 4.49 4.90 2bvcA1 SER 372 HB2 0.05 -0.02 0.15 -0.04 3.95 4.09 2bvcA1 SER 372 HB3 0.15 -0.01 -0.06 -0.04 3.93 3.97 2bvcA1 SER 373 H 0.09 0.12 -0.36 -0.55 8.46 7.77 2bvcA1 SER 373 HA 0.09 0.15 0.48 -0.75 4.49 4.45 2bvcA1 SER 373 HB2 0.06 -0.05 0.10 -0.04 3.95 4.02 2bvcA1 SER 373 HB3 0.07 0.01 0.05 -0.04 3.93 4.01 2bvcA1 GLY 374 H 0.09 0.05 -0.58 -0.55 8.43 7.44 2bvcA1 GLY 374 HA2 0.16 0.27 0.91 -0.51 4.01 4.83 2bvcA1 GLY 374 HA3 0.23 -0.04 0.30 -0.51 4.01 3.98 2bvcA1 ASN 375 H 0.20 0.22 0.15 -0.55 8.53 8.55 2bvcA1 ASN 375 HA 0.04 0.24 0.89 -0.75 4.76 5.18 2bvcA1 ASN 375 HB2 0.24 0.32 -0.24 -0.04 2.88 3.16 2bvcA1 ASN 375 HB3 0.10 -0.09 0.18 -0.04 2.79 2.94 2bvcA1 ASN 375 HD21 0.14 -0.10 -0.03 -0.04 7.03 7.00 2bvcA1 ASN 375 HD22 0.17 0.36 -0.23 -0.04 7.74 8.01 2bvcA1 PRO 376 HA -0.54 0.12 0.40 -0.51 4.44 3.90 2bvcA1 PRO 376 HB2 -0.95 -0.01 0.03 -0.04 2.28 1.31 2bvcA1 PRO 376 HB3 -0.47 0.11 0.07 -0.04 2.02 1.69 2bvcA1 PRO 376 HG2 -0.78 -0.02 0.11 -0.04 2.03 1.29 2bvcA1 PRO 376 HG3 -0.31 0.11 0.07 -0.04 2.03 1.85 2bvcA1 PRO 376 HD2 -0.11 0.06 0.26 -0.04 3.68 3.85 2bvcA1 PRO 376 HD3 -0.13 0.36 0.22 -0.04 3.65 4.06 2bvcA1 TYR 377 H -0.31 0.18 -0.12 -0.55 8.29 7.49 2bvcA1 TYR 377 HA -0.21 0.06 0.43 -0.75 4.56 4.09 2bvcA1 TYR 377 HB2 -0.13 -0.03 -0.03 -0.04 3.06 2.83 2bvcA1 TYR 377 HB3 -0.12 0.16 -0.08 -0.04 2.98 2.90 2bvcA1 TYR 377 HD2 -0.07 0.02 -0.01 -0.04 7.15 7.04 2bvcA1 TYR 377 HE2 -0.06 0.06 -0.06 -0.04 6.85 6.74 2bvcA1 LEU 378 H -0.04 0.12 -0.22 -0.55 8.37 7.69 2bvcA1 LEU 378 HA -0.22 0.05 0.42 -0.75 4.35 3.85 2bvcA1 LEU 378 HB2 -0.13 0.16 0.12 -0.04 1.64 1.74 2bvcA1 LEU 378 HB3 -0.46 0.01 0.02 -0.04 1.64 1.16 2bvcA1 LEU 378 HG -0.08 -0.09 0.04 -0.04 1.64 1.46 2bvcA1 LEU 378 HD13 -0.34 0.03 0.03 -0.04 0.93 0.62 2bvcA1 LEU 378 HD23 -0.35 -0.01 -0.04 -0.04 0.89 0.44 2bvcA1 ALA 379 H -0.09 0.49 -0.10 -0.55 8.40 8.15 2bvcA1 ALA 379 HA 0.15 0.01 0.22 -0.75 4.34 3.97 2bvcA1 ALA 379 HB3 0.09 0.05 0.04 -0.04 1.41 1.55 2bvcA1 PHE 380 H -0.15 0.60 -0.05 -0.55 8.34 8.18 2bvcA1 PHE 380 HA -0.02 0.05 0.45 -0.75 4.62 4.35 2bvcA1 PHE 380 HB2 -0.37 0.06 0.08 -0.04 3.15 2.88 2bvcA1 PHE 380 HB3 -1.36 -0.08 0.00 -0.04 3.06 1.58 2bvcA1 PHE 380 HD2 -0.17 -0.01 -0.09 -0.04 7.28 6.97 2bvcA1 PHE 380 HE2 0.04 0.04 -0.27 -0.04 7.38 7.14 2bvcA1 PHE 380 HZ 0.06 0.01 -0.10 -0.04 7.32 7.25 2bvcA1 SER 381 H 0.04 0.42 -0.29 -0.55 8.46 8.08 2bvcA1 SER 381 HA 0.12 -0.03 0.45 -0.75 4.49 4.27 2bvcA1 SER 381 HB2 -0.01 0.12 0.11 -0.04 3.95 4.13 2bvcA1 SER 381 HB3 0.05 -0.02 -0.05 -0.04 3.93 3.87 2bvcA1 ALA 382 H 0.13 0.60 -0.17 -0.55 8.40 8.41 2bvcA1 ALA 382 HA -0.12 0.00 0.40 -0.75 4.34 3.86 2bvcA1 ALA 382 HB3 -0.08 0.02 0.06 -0.04 1.41 1.38 2bvcA1 MET 383 H 0.25 0.52 -0.20 -0.55 8.47 8.49 2bvcA1 MET 383 HA 0.17 0.03 0.48 -0.75 4.52 4.44 2bvcA1 MET 383 HB2 0.52 0.09 0.15 -0.04 2.15 2.87 2bvcA1 MET 383 HB3 0.35 -0.06 -0.02 -0.04 2.03 2.27 2bvcA1 MET 383 HG2 0.47 -0.06 0.01 -0.04 2.63 3.00 2bvcA1 MET 383 HG3 0.41 0.31 0.07 -0.04 2.56 3.31 2bvcA1 MET 383 HE3 0.50 0.02 -0.17 -0.04 2.10 2.41 2bvcA1 LEU 384 H 0.33 0.57 -0.14 -0.55 8.37 8.58 2bvcA1 LEU 384 HA 0.28 -0.02 0.40 -0.75 4.35 4.26 2bvcA1 LEU 384 HB2 0.43 0.03 0.11 -0.04 1.64 2.16 2bvcA1 LEU 384 HB3 0.23 0.17 0.16 -0.04 1.64 2.16 2bvcA1 LEU 384 HG 0.22 0.02 -0.20 -0.04 1.64 1.63 2bvcA1 LEU 384 HD13 0.30 -0.03 -0.01 -0.04 0.93 1.15 2bvcA1 LEU 384 HD23 0.21 -0.02 -0.07 -0.04 0.89 0.98 2bvcA1 MET 385 H 0.12 0.55 -0.15 -0.55 8.47 8.44 2bvcA1 MET 385 HA 0.11 -0.01 0.35 -0.75 4.52 4.22 2bvcA1 MET 385 HB2 -0.05 0.04 0.05 -0.04 2.15 2.14 2bvcA1 MET 385 HB3 -0.05 0.17 0.05 -0.04 2.03 2.16 2bvcA1 MET 385 HG2 0.12 0.29 0.11 -0.04 2.63 3.10 2bvcA1 MET 385 HG3 0.03 -0.01 0.05 -0.04 2.56 2.59 2bvcA1 MET 385 HE3 -0.44 0.06 0.04 -0.04 2.10 1.71 2bvcA1 ALA 386 H 0.08 0.43 -0.36 -0.55 8.40 8.00 2bvcA1 ALA 386 HA -0.09 0.02 0.52 -0.75 4.34 4.04 2bvcA1 ALA 386 HB3 0.02 0.06 -0.02 -0.04 1.41 1.43 2bvcA1 GLY 387 H -0.29 0.56 -0.08 -0.55 8.43 8.07 2bvcA1 GLY 387 HA2 -0.63 0.14 0.54 -0.51 4.01 3.54 2bvcA1 GLY 387 HA3 -1.64 0.04 0.34 -0.51 4.01 2.24 2bvcA1 LEU 388 H -0.08 0.70 -0.06 -0.55 8.37 8.39 2bvcA1 LEU 388 HA 0.05 -0.01 0.44 -0.75 4.35 4.06 2bvcA1 LEU 388 HB2 0.16 0.10 0.07 -0.04 1.64 1.93 2bvcA1 LEU 388 HB3 0.14 -0.03 -0.00 -0.04 1.64 1.71 2bvcA1 LEU 388 HG 0.14 0.18 0.01 -0.04 1.64 1.93 2bvcA1 LEU 388 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.98 2bvcA1 LEU 388 HD23 0.12 -0.03 -0.05 -0.04 0.89 0.89 2bvcA1 ASP 389 H 0.04 0.48 -0.25 -0.55 8.40 8.12 2bvcA1 ASP 389 HA 0.07 0.00 0.52 -0.75 4.63 4.47 2bvcA1 ASP 389 HB2 0.09 0.12 0.19 -0.04 2.71 3.07 2bvcA1 ASP 389 HB3 0.10 0.14 0.12 -0.04 2.70 3.03 2bvcA1 GLY 390 H -0.02 0.39 -0.33 -0.55 8.43 7.92 2bvcA1 GLY 390 HA2 -0.05 -0.04 0.42 -0.51 4.01 3.82 2bvcA1 GLY 390 HA3 -0.04 0.20 0.39 -0.51 4.01 4.05 2bvcA1 ILE 391 H 0.01 0.45 -0.11 -0.55 8.25 8.05 2bvcA1 ILE 391 HA 0.09 0.01 0.43 -0.75 4.18 3.96 2bvcA1 ILE 391 HB 0.06 0.06 0.14 -0.04 1.89 2.11 2bvcA1 ILE 391 HG12 0.14 -0.03 0.06 -0.04 1.49 1.62 2bvcA1 ILE 391 HG13 0.13 0.07 -0.11 -0.04 1.21 1.26 2bvcA1 ILE 391 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 2bvcA1 ILE 391 HD13 0.21 -0.03 -0.10 -0.04 0.88 0.92 2bvcA1 LYS 392 H 0.02 0.56 -0.12 -0.55 8.42 8.33 2bvcA1 LYS 392 HA -0.00 0.02 0.38 -0.75 4.32 3.95 2bvcA1 LYS 392 HB2 0.04 0.10 0.15 -0.04 1.87 2.12 2bvcA1 LYS 392 HB3 0.03 0.04 0.09 -0.04 1.79 1.91 2bvcA1 LYS 392 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.36 2bvcA1 LYS 392 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 2bvcA1 LYS 392 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.71 2bvcA1 LYS 392 HD3 0.05 -0.04 -0.00 -0.04 1.68 1.65 2bvcA1 LYS 392 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 2bvcA1 LYS 392 HE3 0.05 0.02 -0.01 -0.04 2.99 3.00 2bvcA1 ASN 393 H -0.05 0.39 -0.33 -0.55 8.53 7.99 2bvcA1 ASN 393 HA -0.07 0.14 0.78 -0.75 4.76 4.86 2bvcA1 ASN 393 HB2 -0.07 0.17 0.07 -0.04 2.88 3.00 2bvcA1 ASN 393 HB3 -0.09 -0.06 0.09 -0.04 2.79 2.69 2bvcA1 ASN 393 HD21 0.03 -0.09 -0.02 -0.04 7.03 6.90 2bvcA1 ASN 393 HD22 0.02 0.12 0.01 -0.04 7.74 7.85 2bvcA1 LYS 394 H -0.20 0.27 -0.47 -0.55 8.42 7.46 2bvcA1 LYS 394 HA -1.05 0.04 0.32 -0.75 4.32 2.87 2bvcA1 LYS 394 HB2 -0.23 0.07 -0.11 -0.04 1.87 1.55 2bvcA1 LYS 394 HB3 -0.51 -0.09 0.13 -0.04 1.79 1.28 2bvcA1 LYS 394 HG2 -0.25 -0.06 0.01 -0.04 1.46 1.12 2bvcA1 LYS 394 HG3 -0.19 0.15 -0.11 -0.04 1.46 1.27 2bvcA1 LYS 394 HD2 -0.06 -0.07 -0.02 -0.04 1.69 1.50 2bvcA1 LYS 394 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.53 2bvcA1 LYS 394 HE2 -0.06 0.06 -0.08 -0.04 2.99 2.87 2bvcA1 LYS 394 HE3 -0.10 0.08 -0.20 -0.04 2.99 2.72 2bvcA1 ILE 395 H -0.19 0.40 -0.08 -0.55 8.25 7.83 2bvcA1 ILE 395 HA -0.14 0.04 0.49 -0.75 4.18 3.81 2bvcA1 ILE 395 HB -0.10 -0.06 -0.06 -0.04 1.89 1.62 2bvcA1 ILE 395 HG12 -0.26 0.01 -0.07 -0.04 1.49 1.13 2bvcA1 ILE 395 HG13 -0.16 0.00 -0.12 -0.04 1.21 0.89 2bvcA1 ILE 395 HG23 -0.18 -0.00 -0.24 -0.04 0.93 0.46 2bvcA1 ILE 395 HD13 -0.25 -0.02 -0.13 -0.04 0.88 0.43 2bvcA1 GLU 396 H -0.04 0.14 0.19 -0.55 8.60 8.33 2bvcA1 GLU 396 HA 0.10 0.12 0.68 -0.75 4.29 4.45 2bvcA1 GLU 396 HB2 0.00 -0.05 0.16 -0.04 2.09 2.15 2bvcA1 GLU 396 HB3 0.03 0.07 -0.00 -0.04 1.99 2.05 2bvcA1 GLU 396 HG2 0.05 0.16 -0.00 -0.04 2.34 2.51 2bvcA1 GLU 396 HG3 0.04 -0.07 0.03 -0.04 2.34 2.30 2bvcA1 PRO 397 HA 0.03 0.08 0.55 -0.51 4.44 4.59 2bvcA1 PRO 397 HB2 0.17 0.12 -0.07 -0.04 2.28 2.45 2bvcA1 PRO 397 HB3 -0.05 -0.02 -0.07 -0.04 2.02 1.83 2bvcA1 PRO 397 HG2 0.03 -0.02 -0.02 -0.04 2.03 1.98 2bvcA1 PRO 397 HG3 -0.29 0.03 0.05 -0.04 2.03 1.78 2bvcA1 PRO 397 HD2 0.02 -0.00 0.17 -0.04 3.68 3.82 2bvcA1 PRO 397 HD3 -0.01 0.29 0.18 -0.04 3.65 4.07 2bvcA1 GLN 398 H 0.07 0.11 0.14 -0.55 8.47 8.24 2bvcA1 GLN 398 HA 0.02 0.05 0.58 -0.75 4.36 4.26 2bvcA1 GLN 398 HB2 0.01 -0.03 0.13 -0.04 2.15 2.22 2bvcA1 GLN 398 HB3 0.03 0.01 0.15 -0.04 2.02 2.17 2bvcA1 GLN 398 HG2 0.05 -0.02 0.12 -0.04 2.40 2.51 2bvcA1 GLN 398 HG3 0.00 0.13 -0.18 -0.04 2.39 2.30 2bvcA1 GLN 398 HE21 0.00 0.06 0.03 -0.04 6.97 7.02 2bvcA1 GLN 398 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.60 2bvcA1 ALA 399 H -0.02 0.05 0.14 -0.55 8.40 8.01 2bvcA1 ALA 399 HA -0.11 0.04 0.33 -0.75 4.34 3.84 2bvcA1 ALA 399 HB3 -0.09 -0.00 0.09 -0.04 1.41 1.36 2bvcA1 PRO 400 HA -0.54 0.22 0.61 -0.51 4.44 4.22 2bvcA1 PRO 400 HB2 -0.56 -0.09 -0.01 -0.04 2.28 1.58 2bvcA1 PRO 400 HB3 -1.22 0.01 0.04 -0.04 2.02 0.81 2bvcA1 PRO 400 HG2 -0.81 -0.02 0.10 -0.04 2.03 1.27 2bvcA1 PRO 400 HG3 -1.92 -0.02 0.06 -0.04 2.03 0.11 2bvcA1 PRO 400 HD2 -0.37 0.03 0.22 -0.04 3.68 3.52 2bvcA1 PRO 400 HD3 -0.52 0.16 0.12 -0.04 3.65 3.37 2bvcA1 VAL 401 H -0.19 0.29 0.18 -0.55 8.24 7.97 2bvcA1 VAL 401 HA -0.11 0.14 0.86 -0.75 4.13 4.27 2bvcA1 VAL 401 HB -0.07 -0.03 0.12 -0.04 2.12 2.10 2bvcA1 VAL 401 HG13 -0.05 -0.03 -0.16 -0.04 0.97 0.69 2bvcA1 VAL 401 HG23 -0.07 0.06 -0.13 -0.04 0.95 0.77 2bvcA1 ASP 402 H -0.07 0.21 -0.04 -0.55 8.40 7.96 2bvcA1 ASP 402 HA -0.04 0.13 0.45 -0.75 4.63 4.42 2bvcA1 ASP 402 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 2bvcA1 ASP 402 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 2bvcA1 LYS 403 H -0.06 0.52 -0.12 -0.55 8.42 8.20 2bvcA1 LYS 403 HA -0.05 0.15 0.71 -0.75 4.32 4.38 2bvcA1 LYS 403 HB2 -0.05 0.02 -0.29 -0.04 1.87 1.51 2bvcA1 LYS 403 HB3 -0.04 0.02 -0.07 -0.04 1.79 1.65 2bvcA1 LYS 403 HG2 -0.03 0.05 -0.15 -0.04 1.46 1.29 2bvcA1 LYS 403 HG3 -0.04 -0.14 -0.69 -0.04 1.46 0.54 2bvcA1 LYS 403 HD2 -0.04 0.01 -0.19 -0.04 1.69 1.43 2bvcA1 LYS 403 HD3 -0.03 0.02 -0.12 -0.04 1.68 1.51 2bvcA1 LYS 403 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.85 2bvcA1 LYS 403 HE3 -0.03 -0.03 -0.12 -0.04 2.99 2.77 2bvcA1 ASP 404 H -0.06 0.18 0.05 -0.55 8.40 8.02 2bvcA1 ASP 404 HA -0.16 0.03 0.62 -0.75 4.63 4.37 2bvcA1 ASP 404 HB2 -0.06 0.06 0.11 -0.04 2.71 2.78 2bvcA1 ASP 404 HB3 -0.05 0.04 0.15 -0.04 2.70 2.80 2bvcA1 LEU 405 H -0.30 0.18 0.12 -0.55 8.37 7.82 2bvcA1 LEU 405 HA -0.08 0.10 0.19 -0.75 4.35 3.81 2bvcA1 LEU 405 HB2 -0.26 0.08 -0.00 -0.04 1.64 1.42 2bvcA1 LEU 405 HB3 -0.07 0.04 0.02 -0.04 1.64 1.59 2bvcA1 LEU 405 HG -0.13 0.18 -0.03 -0.04 1.64 1.62 2bvcA1 LEU 405 HD13 -0.07 0.01 -0.22 -0.04 0.93 0.61 2bvcA1 LEU 405 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.70 2bvcA1 TYR 406 H -0.36 -0.00 -0.25 -0.55 8.29 7.12 2bvcA1 TYR 406 HA -0.00 0.21 0.64 -0.75 4.56 4.65 2bvcA1 TYR 406 HB2 -0.03 0.00 -0.04 -0.04 3.06 2.95 2bvcA1 TYR 406 HB3 -0.03 0.07 0.07 -0.04 2.98 3.05 2bvcA1 TYR 406 HD2 -0.02 0.10 -0.03 -0.04 7.15 7.16 2bvcA1 TYR 406 HE2 -0.01 0.13 0.02 -0.04 6.85 6.95 2bvcA1 GLU 407 H 0.01 0.22 -0.39 -0.55 8.60 7.90 2bvcA1 GLU 407 HA 0.04 0.23 0.64 -0.75 4.29 4.44 2bvcA1 GLU 407 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 2bvcA1 GLU 407 HB3 0.01 -0.00 0.12 -0.04 1.99 2.07 2bvcA1 GLU 407 HG2 0.06 -0.14 -0.16 -0.04 2.34 2.06 2bvcA1 GLU 407 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.26 2bvcA1 LEU 408 H 0.02 0.18 -0.47 -0.55 8.37 7.55 2bvcA1 LEU 408 HA -0.00 0.06 0.42 -0.75 4.35 4.07 2bvcA1 LEU 408 HB2 0.01 0.07 -0.03 -0.04 1.64 1.65 2bvcA1 LEU 408 HB3 -0.00 -0.04 -0.10 -0.04 1.64 1.46 2bvcA1 LEU 408 HG -0.02 -0.03 -0.07 -0.04 1.64 1.47 2bvcA1 LEU 408 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.75 2bvcA1 LEU 408 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.64 2bvcA1 PRO 409 HA 0.01 0.17 0.51 -0.51 4.44 4.62 2bvcA1 PRO 409 HB2 0.00 -0.13 0.01 -0.04 2.28 2.12 2bvcA1 PRO 409 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 2bvcA1 PRO 409 HG2 -0.00 -0.08 0.10 -0.04 2.03 2.00 2bvcA1 PRO 409 HG3 -0.00 0.08 0.08 -0.04 2.03 2.14 2bvcA1 PRO 409 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 2bvcA1 PRO 409 HD3 -0.00 0.23 0.19 -0.04 3.65 4.02 2bvcA1 PRO 410 HA 0.01 0.14 0.27 -0.51 4.44 4.36 2bvcA1 PRO 410 HB2 0.01 -0.02 0.05 -0.04 2.28 2.28 2bvcA1 PRO 410 HB3 0.01 0.07 0.07 -0.04 2.02 2.14 2bvcA1 PRO 410 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2bvcA1 PRO 410 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 2bvcA1 PRO 410 HD2 0.01 0.05 0.19 -0.04 3.68 3.88 2bvcA1 PRO 410 HD3 0.01 0.20 0.24 -0.04 3.65 4.05 2bvcA1 GLU 411 H 0.00 0.08 -0.19 -0.55 8.60 7.94 2bvcA1 GLU 411 HA 0.00 0.13 0.48 -0.75 4.29 4.15 2bvcA1 GLU 411 HB2 0.00 -0.05 0.05 -0.04 2.09 2.05 2bvcA1 GLU 411 HB3 0.00 0.05 -0.08 -0.04 1.99 1.93 2bvcA1 GLU 411 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 2bvcA1 GLU 411 HG3 0.00 -0.03 0.00 -0.04 2.34 2.27 2bvcA1 GLU 412 H 0.00 0.10 -0.18 -0.55 8.60 7.97 2bvcA1 GLU 412 HA -0.00 0.08 0.43 -0.75 4.29 4.04 2bvcA1 GLU 412 HB2 -0.01 -0.07 0.06 -0.04 2.09 2.02 2bvcA1 GLU 412 HB3 -0.00 0.07 0.02 -0.04 1.99 2.03 2bvcA1 GLU 412 HG2 -0.01 0.05 -0.17 -0.04 2.34 2.17 2bvcA1 GLU 412 HG3 -0.01 0.00 -0.00 -0.04 2.34 2.29 2bvcA1 ALA 413 H 0.01 0.58 -0.21 -0.55 8.40 8.22 2bvcA1 ALA 413 HA 0.01 0.03 0.35 -0.75 4.34 3.98 2bvcA1 ALA 413 HB3 0.02 0.02 -0.08 -0.04 1.41 1.33 2bvcA1 ALA 414 H 0.01 0.34 -0.32 -0.55 8.40 7.89 2bvcA1 ALA 414 HA 0.02 0.09 0.37 -0.75 4.34 4.06 2bvcA1 ALA 414 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 2bvcA1 SER 415 H 0.01 0.25 -0.58 -0.55 8.46 7.59 2bvcA1 SER 415 HA 0.01 0.06 0.57 -0.75 4.49 4.38 2bvcA1 SER 415 HB2 -0.00 -0.09 0.12 -0.04 3.95 3.93 2bvcA1 SER 415 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2bvcA1 ILE 416 H 0.01 0.40 -0.38 -0.55 8.25 7.73 2bvcA1 ILE 416 HA 0.01 0.15 0.86 -0.75 4.18 4.45 2bvcA1 ILE 416 HB 0.02 0.08 0.04 -0.04 1.89 1.98 2bvcA1 ILE 416 HG12 -0.00 -0.01 -0.11 -0.04 1.49 1.33 2bvcA1 ILE 416 HG13 0.00 0.00 -0.25 -0.04 1.21 0.92 2bvcA1 ILE 416 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 2bvcA1 ILE 416 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.69 2bvcA1 PRO 417 HA 0.03 0.02 0.53 -0.51 4.44 4.51 2bvcA1 PRO 417 HB2 0.04 -0.02 0.10 -0.04 2.28 2.35 2bvcA1 PRO 417 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2bvcA1 PRO 417 HG2 0.03 0.04 0.11 -0.04 2.03 2.16 2bvcA1 PRO 417 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2bvcA1 PRO 417 HD2 0.03 0.07 0.22 -0.04 3.68 3.96 2bvcA1 PRO 417 HD3 0.02 0.22 0.22 -0.04 3.65 4.06 2bvcA1 GLN 418 H 0.04 0.07 0.21 -0.55 8.47 8.24 2bvcA1 GLN 418 HA 0.06 0.06 0.78 -0.75 4.36 4.52 2bvcA1 GLN 418 HB2 0.05 -0.07 0.06 -0.04 2.15 2.15 2bvcA1 GLN 418 HB3 0.06 0.15 0.20 -0.04 2.02 2.39 2bvcA1 GLN 418 HG2 0.04 0.00 0.11 -0.04 2.40 2.51 2bvcA1 GLN 418 HG3 0.04 -0.07 0.05 -0.04 2.39 2.37 2bvcA1 GLN 418 HE21 0.04 -0.09 -0.06 -0.04 6.97 6.82 2bvcA1 GLN 418 HE22 0.03 0.46 -0.04 -0.04 7.69 8.10 2bvcA1 THR 419 H 0.09 0.51 -0.01 -0.55 8.28 8.32 2bvcA1 THR 419 HA 0.11 0.04 0.48 -0.75 4.39 4.26 2bvcA1 THR 419 HB 0.16 0.06 -0.07 -0.04 4.32 4.43 2bvcA1 THR 419 HG23 0.12 -0.03 -0.32 -0.04 1.22 0.94 2bvcA1 PRO 420 HA 0.03 0.01 0.46 -0.51 4.44 4.43 2bvcA1 PRO 420 HB2 0.07 0.02 -0.10 -0.04 2.28 2.23 2bvcA1 PRO 420 HB3 -0.03 -0.07 0.05 -0.04 2.02 1.93 2bvcA1 PRO 420 HG2 0.14 0.04 -0.02 -0.04 2.03 2.15 2bvcA1 PRO 420 HG3 0.07 0.05 0.03 -0.04 2.03 2.14 2bvcA1 PRO 420 HD2 0.20 0.09 0.06 -0.04 3.68 3.99 2bvcA1 PRO 420 HD3 0.12 0.16 0.08 -0.04 3.65 3.96 2bvcA1 THR 421 H -0.04 0.02 0.18 -0.55 8.28 7.89 2bvcA1 THR 421 HA 0.06 0.27 0.47 -0.75 4.39 4.43 2bvcA1 THR 421 HB -0.04 -0.11 0.09 -0.04 4.32 4.22 2bvcA1 THR 421 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 2bvcA1 GLN 422 H -0.29 0.09 0.04 -0.55 8.47 7.76 2bvcA1 GLN 422 HA -0.43 0.24 0.70 -0.75 4.36 4.11 2bvcA1 GLN 422 HB2 -0.11 -0.06 0.10 -0.04 2.15 2.04 2bvcA1 GLN 422 HB3 -0.08 0.21 -0.26 -0.04 2.02 1.85 2bvcA1 GLN 422 HG2 -0.11 -0.02 -0.01 -0.04 2.40 2.21 2bvcA1 GLN 422 HG3 -0.12 -0.28 -0.14 -0.04 2.39 1.81 2bvcA1 GLN 422 HE21 -0.03 0.09 -0.03 -0.04 6.97 6.96 2bvcA1 GLN 422 HE22 -0.05 -0.14 -0.03 -0.04 7.69 7.43 2bvcA1 LEU 423 H -0.24 0.23 0.12 -0.55 8.37 7.93 2bvcA1 LEU 423 HA -0.24 0.17 0.29 -0.75 4.35 3.82 2bvcA1 LEU 423 HB2 0.16 0.15 -0.15 -0.04 1.64 1.76 2bvcA1 LEU 423 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 2bvcA1 LEU 423 HG -0.01 -0.07 -0.25 -0.04 1.64 1.28 2bvcA1 LEU 423 HD13 0.16 0.03 -0.16 -0.04 0.93 0.92 2bvcA1 LEU 423 HD23 0.00 -0.04 -0.15 -0.04 0.89 0.67 2bvcA1 SER 424 H -0.10 0.12 -0.13 -0.55 8.46 7.80 2bvcA1 SER 424 HA -0.04 0.08 0.39 -0.75 4.49 4.16 2bvcA1 SER 424 HB2 -0.03 0.05 0.04 -0.04 3.95 3.97 2bvcA1 SER 424 HB3 -0.04 0.02 0.08 -0.04 3.93 3.95 2bvcA1 ASP 425 H -0.12 0.16 -0.39 -0.55 8.40 7.50 2bvcA1 ASP 425 HA -0.03 0.07 0.48 -0.75 4.63 4.39 2bvcA1 ASP 425 HB2 -0.12 0.12 0.17 -0.04 2.71 2.84 2bvcA1 ASP 425 HB3 -0.04 0.06 0.03 -0.04 2.70 2.71 2bvcA1 VAL 426 H -0.10 0.28 -0.05 -0.55 8.24 7.83 2bvcA1 VAL 426 HA 0.04 0.30 0.64 -0.75 4.13 4.35 2bvcA1 VAL 426 HB 0.11 -0.08 -0.05 -0.04 2.12 2.06 2bvcA1 VAL 426 HG13 0.08 0.04 -0.05 -0.04 0.97 0.99 2bvcA1 VAL 426 HG23 0.10 0.03 -0.13 -0.04 0.95 0.91 2bvcA1 ILE 427 H -0.00 0.50 -0.14 -0.55 8.25 8.05 2bvcA1 ILE 427 HA 0.05 0.06 0.53 -0.75 4.18 4.07 2bvcA1 ILE 427 HB -0.01 0.03 0.12 -0.04 1.89 1.99 2bvcA1 ILE 427 HG12 0.01 0.17 0.03 -0.04 1.49 1.66 2bvcA1 ILE 427 HG13 -0.04 -0.09 -0.06 -0.04 1.21 0.99 2bvcA1 ILE 427 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.83 2bvcA1 ILE 427 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 2bvcA1 ASP 428 H 0.00 0.53 -0.09 -0.55 8.40 8.30 2bvcA1 ASP 428 HA 0.03 -0.00 0.48 -0.75 4.63 4.38 2bvcA1 ASP 428 HB2 0.00 0.14 0.19 -0.04 2.71 3.00 2bvcA1 ASP 428 HB3 0.01 -0.05 0.02 -0.04 2.70 2.64 2bvcA1 ARG 429 H 0.03 0.40 -0.28 -0.55 8.46 8.06 2bvcA1 ARG 429 HA 0.05 -0.01 0.43 -0.75 4.34 4.05 2bvcA1 ARG 429 HB2 0.03 0.01 0.10 -0.04 1.90 2.00 2bvcA1 ARG 429 HB3 0.05 0.22 0.17 -0.04 1.80 2.20 2bvcA1 ARG 429 HG2 0.04 -0.02 -0.28 -0.04 1.67 1.37 2bvcA1 ARG 429 HG3 0.07 -0.02 -0.31 -0.04 1.67 1.37 2bvcA1 ARG 429 HD2 0.03 -0.06 0.05 -0.04 3.22 3.20 2bvcA1 ARG 429 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.17 2bvcA1 LEU 430 H 0.07 0.59 -0.05 -0.55 8.37 8.43 2bvcA1 LEU 430 HA 0.15 0.11 0.51 -0.75 4.35 4.37 2bvcA1 LEU 430 HB2 0.06 0.13 0.20 -0.04 1.64 1.99 2bvcA1 LEU 430 HB3 0.07 0.05 0.16 -0.04 1.64 1.87 2bvcA1 LEU 430 HG 0.06 -0.05 -0.24 -0.04 1.64 1.36 2bvcA1 LEU 430 HD13 0.09 0.02 -0.02 -0.04 0.93 0.99 2bvcA1 LEU 430 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.68 2bvcA1 GLU 431 H 0.10 0.49 -0.24 -0.55 8.60 8.40 2bvcA1 GLU 431 HA 0.19 -0.04 0.35 -0.75 4.29 4.04 2bvcA1 GLU 431 HB2 0.08 0.02 0.10 -0.04 2.09 2.24 2bvcA1 GLU 431 HB3 0.07 0.20 0.13 -0.04 1.99 2.35 2bvcA1 GLU 431 HG2 0.08 0.01 -0.20 -0.04 2.34 2.19 2bvcA1 GLU 431 HG3 0.10 -0.07 0.00 -0.04 2.34 2.32 2bvcA1 ALA 432 H 0.08 0.36 -0.26 -0.55 8.40 8.03 2bvcA1 ALA 432 HA 0.04 0.01 0.47 -0.75 4.34 4.10 2bvcA1 ALA 432 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 2bvcA1 ASP 433 H 0.09 0.55 -0.26 -0.55 8.40 8.24 2bvcA1 ASP 433 HA -0.06 -0.01 0.82 -0.75 4.63 4.63 2bvcA1 ASP 433 HB2 0.04 0.03 -0.19 -0.04 2.71 2.55 2bvcA1 ASP 433 HB3 0.09 0.08 0.11 -0.04 2.70 2.93 2bvcA1 HIS 434 H -0.34 0.09 0.06 -0.55 8.41 7.68 2bvcA1 HIS 434 HA -0.03 0.15 0.69 -0.75 4.63 4.69 2bvcA1 HIS 434 HB2 -0.15 -0.13 0.13 -0.04 3.26 3.08 2bvcA1 HIS 434 HB3 -0.01 0.34 -0.08 -0.04 3.20 3.40 2bvcA1 HIS 434 HD2 -0.04 -0.11 -0.22 -0.04 6.97 6.55 2bvcA1 HIS 434 HE1 0.03 0.06 -0.02 -0.04 7.75 7.79 2bvcA1 GLU 435 H -0.02 0.18 0.09 -0.55 8.60 8.30 2bvcA1 GLU 435 HA -0.02 0.08 0.43 -0.75 4.29 4.03 2bvcA1 GLU 435 HB2 0.05 0.04 0.08 -0.04 2.09 2.22 2bvcA1 GLU 435 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 2bvcA1 GLU 435 HG2 -0.09 -0.03 0.10 -0.04 2.34 2.28 2bvcA1 GLU 435 HG3 -0.02 0.06 0.04 -0.04 2.34 2.39 2bvcA1 TYR 436 H 0.24 0.12 -0.19 -0.55 8.29 7.91 2bvcA1 TYR 436 HA -0.07 0.09 0.35 -0.75 4.56 4.17 2bvcA1 TYR 436 HB2 -0.25 0.11 0.05 -0.04 3.06 2.93 2bvcA1 TYR 436 HB3 -0.18 -0.00 0.05 -0.04 2.98 2.80 2bvcA1 TYR 436 HD2 -0.24 -0.03 -0.30 -0.04 7.15 6.54 2bvcA1 TYR 436 HE2 -0.10 0.13 -0.05 -0.04 6.85 6.78 2bvcA1 LEU 437 H -0.60 0.19 -0.56 -0.55 8.37 6.85 2bvcA1 LEU 437 HA -0.47 0.13 0.59 -0.75 4.35 3.84 2bvcA1 LEU 437 HB2 -0.50 0.18 0.05 -0.04 1.64 1.32 2bvcA1 LEU 437 HB3 -0.92 -0.06 -0.02 -0.04 1.64 0.60 2bvcA1 LEU 437 HG -1.84 -0.08 -0.13 -0.04 1.64 -0.44 2bvcA1 LEU 437 HD13 -0.41 0.01 -0.03 -0.04 0.93 0.45 2bvcA1 LEU 437 HD23 -1.03 0.01 -0.03 -0.04 0.89 -0.20 2bvcA1 THR 438 H -0.12 0.28 -0.11 -0.55 8.28 7.79 2bvcA1 THR 438 HA -0.02 0.33 0.62 -0.75 4.39 4.57 2bvcA1 THR 438 HB 0.01 -0.08 0.15 -0.04 4.32 4.35 2bvcA1 THR 438 HG23 0.08 0.02 -0.21 -0.04 1.22 1.06 2bvcA1 GLU 439 H -0.14 0.21 -0.51 -0.55 8.60 7.61 2bvcA1 GLU 439 HA -0.08 -0.02 0.49 -0.75 4.29 3.93 2bvcA1 GLU 439 HB2 -0.29 0.10 0.05 -0.04 2.09 1.92 2bvcA1 GLU 439 HB3 -0.14 -0.01 -0.02 -0.04 1.99 1.78 2bvcA1 GLU 439 HG2 -0.03 0.15 0.05 -0.04 2.34 2.47 2bvcA1 GLU 439 HG3 0.03 0.03 0.04 -0.04 2.34 2.39 2bvcA1 GLY 440 H -0.05 0.14 0.20 -0.55 8.43 8.17 2bvcA1 GLY 440 HA2 0.03 0.01 0.33 -0.51 4.01 3.88 2bvcA1 GLY 440 HA3 -0.11 0.09 0.35 -0.51 4.01 3.83 2bvcA1 GLY 441 H -0.08 0.41 -0.47 -0.55 8.43 7.74 2bvcA1 GLY 441 HA2 -0.05 0.05 0.22 -0.51 4.01 3.72 2bvcA1 GLY 441 HA3 -0.04 -0.00 0.42 -0.51 4.01 3.88 2bvcA1 VAL 442 H -0.15 0.34 -0.41 -0.55 8.24 7.47 2bvcA1 VAL 442 HA -0.12 -0.01 0.31 -0.75 4.13 3.56 2bvcA1 VAL 442 HB -0.07 0.14 0.11 -0.04 2.12 2.26 2bvcA1 VAL 442 HG13 -0.09 -0.03 -0.14 -0.04 0.97 0.67 2bvcA1 VAL 442 HG23 -0.15 0.00 -0.13 -0.04 0.95 0.63 2bvcA1 PHE 443 H 0.14 0.49 0.08 -0.55 8.34 8.49 2bvcA1 PHE 443 HA -0.18 0.11 0.76 -0.75 4.62 4.55 2bvcA1 PHE 443 HB2 -0.21 0.06 -0.23 -0.04 3.15 2.73 2bvcA1 PHE 443 HB3 -0.20 -0.04 -0.08 -0.04 3.06 2.70 2bvcA1 PHE 443 HD2 -0.33 0.04 -0.06 -0.04 7.28 6.89 2bvcA1 PHE 443 HE2 -0.91 -0.01 -0.17 -0.04 7.38 6.25 2bvcA1 PHE 443 HZ -0.59 0.14 0.01 -0.04 7.32 6.83 2bvcA1 THR 444 H -0.05 0.13 0.08 -0.55 8.28 7.89 2bvcA1 THR 444 HA -0.01 0.27 0.86 -0.75 4.39 4.76 2bvcA1 THR 444 HB -0.03 -0.13 0.13 -0.04 4.32 4.25 2bvcA1 THR 444 HG23 -0.06 0.07 -0.08 -0.04 1.22 1.11 2bvcA1 ASN 445 H 0.01 0.22 0.13 -0.55 8.53 8.35 2bvcA1 ASN 445 HA -0.03 0.13 0.42 -0.75 4.76 4.53 2bvcA1 ASN 445 HB2 0.03 -0.02 0.15 -0.04 2.88 2.99 2bvcA1 ASN 445 HB3 0.04 0.04 -0.02 -0.04 2.79 2.80 2bvcA1 ASN 445 HD21 0.08 0.05 0.01 -0.04 7.03 7.13 2bvcA1 ASN 445 HD22 0.05 -0.01 0.02 -0.04 7.74 7.76 2bvcA1 ASP 446 H -0.00 0.11 -0.11 -0.55 8.40 7.85 2bvcA1 ASP 446 HA 0.02 0.09 0.37 -0.75 4.63 4.36 2bvcA1 ASP 446 HB2 0.00 0.07 0.04 -0.04 2.71 2.77 2bvcA1 ASP 446 HB3 -0.00 0.01 0.08 -0.04 2.70 2.74 2bvcA1 LEU 447 H -0.02 0.08 -0.40 -0.55 8.37 7.49 2bvcA1 LEU 447 HA 0.03 0.11 0.49 -0.75 4.35 4.22 2bvcA1 LEU 447 HB2 -0.09 0.04 0.09 -0.04 1.64 1.64 2bvcA1 LEU 447 HB3 0.01 0.06 0.15 -0.04 1.64 1.82 2bvcA1 LEU 447 HG -0.09 0.01 0.06 -0.04 1.64 1.58 2bvcA1 LEU 447 HD13 -0.33 0.03 0.06 -0.04 0.93 0.64 2bvcA1 LEU 447 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.77 2bvcA1 ILE 448 H 0.04 0.44 -0.04 -0.55 8.25 8.15 2bvcA1 ILE 448 HA 0.22 0.05 0.36 -0.75 4.18 4.06 2bvcA1 ILE 448 HB -0.19 0.03 0.11 -0.04 1.89 1.80 2bvcA1 ILE 448 HG12 0.08 0.00 -0.04 -0.04 1.49 1.50 2bvcA1 ILE 448 HG13 0.06 0.01 -0.01 -0.04 1.21 1.24 2bvcA1 ILE 448 HG23 -0.30 0.01 -0.16 -0.04 0.93 0.45 2bvcA1 ILE 448 HD13 -0.27 -0.01 -0.15 -0.04 0.88 0.41 2bvcA1 GLU 449 H 0.04 0.71 -0.08 -0.55 8.60 8.72 2bvcA1 GLU 449 HA 0.07 0.03 0.36 -0.75 4.29 4.00 2bvcA1 GLU 449 HB2 0.05 0.04 0.09 -0.04 2.09 2.23 2bvcA1 GLU 449 HB3 0.06 -0.03 -0.04 -0.04 1.99 1.94 2bvcA1 GLU 449 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 2bvcA1 GLU 449 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 2bvcA1 THR 450 H 0.12 0.43 -0.25 -0.55 8.28 8.03 2bvcA1 THR 450 HA 0.13 -0.02 0.49 -0.75 4.39 4.24 2bvcA1 THR 450 HB 0.16 0.13 0.21 -0.04 4.32 4.78 2bvcA1 THR 450 HG23 0.16 0.02 0.00 -0.04 1.22 1.36 2bvcA1 TRP 451 H 0.38 0.59 -0.10 -0.55 7.97 8.28 2bvcA1 TRP 451 HA 0.12 -0.00 0.46 -0.75 4.62 4.44 2bvcA1 TRP 451 HB2 0.19 0.06 0.11 -0.04 3.23 3.55 2bvcA1 TRP 451 HB3 0.08 0.13 0.16 -0.04 3.23 3.56 2bvcA1 TRP 451 HD1 -0.31 -0.02 -0.15 -0.04 7.22 6.70 2bvcA1 TRP 451 HE1 -0.45 0.40 -0.01 -0.04 10.20 10.09 2bvcA1 TRP 451 HE3 0.12 -0.04 -0.04 -0.04 7.59 7.58 2bvcA1 TRP 451 HZ2 0.09 0.10 0.11 -0.04 7.44 7.70 2bvcA1 TRP 451 HZ3 0.06 0.19 -0.17 -0.04 7.13 7.16 2bvcA1 TRP 451 HH2 0.12 0.04 0.10 -0.04 7.19 7.41 2bvcA1 ILE 452 H 0.24 0.58 -0.08 -0.55 8.25 8.45 2bvcA1 ILE 452 HA 0.03 0.01 0.41 -0.75 4.18 3.88 2bvcA1 ILE 452 HB 0.09 0.10 0.16 -0.04 1.89 2.21 2bvcA1 ILE 452 HG12 0.09 0.02 0.04 -0.04 1.49 1.60 2bvcA1 ILE 452 HG13 0.18 0.01 0.04 -0.04 1.21 1.41 2bvcA1 ILE 452 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 2bvcA1 ILE 452 HD13 0.06 -0.02 -0.17 -0.04 0.88 0.71 2bvcA1 SER 453 H 0.09 0.56 -0.13 -0.55 8.46 8.43 2bvcA1 SER 453 HA 0.02 -0.02 0.42 -0.75 4.49 4.15 2bvcA1 SER 453 HB2 0.09 0.31 0.25 -0.04 3.95 4.55 2bvcA1 SER 453 HB3 0.09 0.01 0.01 -0.04 3.93 3.99 2bvcA1 PHE 454 H 0.15 0.69 -0.10 -0.55 8.34 8.54 2bvcA1 PHE 454 HA -0.06 -0.01 0.49 -0.75 4.62 4.28 2bvcA1 PHE 454 HB2 -0.03 0.04 0.14 -0.04 3.15 3.26 2bvcA1 PHE 454 HB3 -0.24 0.13 0.17 -0.04 3.06 3.08 2bvcA1 PHE 454 HD2 -0.18 0.03 -0.08 -0.04 7.28 7.00 2bvcA1 PHE 454 HE2 -0.08 0.00 -0.03 -0.04 7.38 7.23 2bvcA1 PHE 454 HZ -0.05 0.01 -0.02 -0.04 7.32 7.22 2bvcA1 LYS 455 H -0.12 0.65 -0.09 -0.55 8.42 8.32 2bvcA1 LYS 455 HA -0.20 0.00 0.32 -0.75 4.32 3.70 2bvcA1 LYS 455 HB2 -0.20 0.10 0.16 -0.04 1.87 1.90 2bvcA1 LYS 455 HB3 -0.16 -0.10 0.05 -0.04 1.79 1.54 2bvcA1 LYS 455 HG2 -0.77 0.13 0.13 -0.04 1.46 0.92 2bvcA1 LYS 455 HG3 -0.64 0.03 0.05 -0.04 1.46 0.86 2bvcA1 LYS 455 HD2 -0.20 0.10 0.12 -0.04 1.69 1.67 2bvcA1 LYS 455 HD3 -0.17 -0.14 0.03 -0.04 1.68 1.35 2bvcA1 LYS 455 HE2 -0.99 -0.09 0.02 -0.04 2.99 1.90 2bvcA1 LYS 455 HE3 -0.96 0.07 0.08 -0.04 2.99 2.14 2bvcA1 ARG 456 H -0.09 0.57 -0.11 -0.55 8.46 8.28 2bvcA1 ARG 456 HA -0.07 -0.06 0.56 -0.75 4.34 4.01 2bvcA1 ARG 456 HB2 -0.04 0.11 0.17 -0.04 1.90 2.10 2bvcA1 ARG 456 HB3 -0.04 -0.04 0.02 -0.04 1.80 1.70 2bvcA1 ARG 456 HG2 -0.03 -0.09 0.04 -0.04 1.67 1.55 2bvcA1 ARG 456 HG3 -0.04 0.15 0.09 -0.04 1.67 1.83 2bvcA1 ARG 456 HD2 -0.00 0.03 -0.11 -0.04 3.22 3.10 2bvcA1 ARG 456 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 2bvcA1 GLU 457 H -0.12 0.56 -0.03 -0.55 8.60 8.46 2bvcA1 GLU 457 HA -0.09 0.03 0.43 -0.75 4.29 3.91 2bvcA1 GLU 457 HB2 -0.12 0.18 0.18 -0.04 2.09 2.29 2bvcA1 GLU 457 HB3 -0.10 -0.04 0.05 -0.04 1.99 1.86 2bvcA1 GLU 457 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 2bvcA1 GLU 457 HG3 -0.04 -0.07 0.02 -0.04 2.34 2.21 2bvcA1 ASN 458 H -0.35 0.48 -0.10 -0.55 8.53 8.03 2bvcA1 ASN 458 HA -0.24 0.21 0.91 -0.75 4.76 4.89 2bvcA1 ASN 458 HB2 -1.27 0.16 0.08 -0.04 2.88 1.82 2bvcA1 ASN 458 HB3 -0.57 -0.05 0.10 -0.04 2.79 2.24 2bvcA1 ASN 458 HD21 -0.14 -0.04 -0.05 -0.04 7.03 6.76 2bvcA1 ASN 458 HD22 -0.19 0.03 0.03 -0.04 7.74 7.57 2bvcA1 GLU 459 H -0.21 0.19 -0.10 -0.55 8.60 7.93 2bvcA1 GLU 459 HA -0.11 0.19 0.97 -0.75 4.29 4.58 2bvcA1 GLU 459 HB2 -0.13 0.15 0.25 -0.04 2.09 2.32 2bvcA1 GLU 459 HB3 -0.07 -0.15 0.08 -0.04 1.99 1.81 2bvcA1 GLU 459 HG2 -0.08 0.03 -0.00 -0.04 2.34 2.25 2bvcA1 GLU 459 HG3 -0.20 -0.03 -0.36 -0.04 2.34 1.71 2bvcA1 ILE 460 H -0.10 0.67 0.33 -0.55 8.25 8.60 2bvcA1 ILE 460 HA -0.04 -0.02 0.40 -0.75 4.18 3.76 2bvcA1 ILE 460 HB -0.06 0.09 0.26 -0.04 1.89 2.14 2bvcA1 ILE 460 HG12 -0.04 -0.14 -0.02 -0.04 1.49 1.25 2bvcA1 ILE 460 HG13 -0.06 0.08 0.04 -0.04 1.21 1.22 2bvcA1 ILE 460 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.79 2bvcA1 ILE 460 HD13 -0.05 -0.00 -0.18 -0.04 0.88 0.61 2bvcA1 GLU 461 H -0.07 0.51 0.06 -0.55 8.60 8.55 2bvcA1 GLU 461 HA -0.03 -0.00 0.36 -0.75 4.29 3.86 2bvcA1 GLU 461 HB2 -0.05 0.01 0.12 -0.04 2.09 2.13 2bvcA1 GLU 461 HB3 -0.06 0.14 0.10 -0.04 1.99 2.13 2bvcA1 GLU 461 HG2 -0.03 0.02 -0.18 -0.04 2.34 2.10 2bvcA1 GLU 461 HG3 -0.02 -0.05 0.00 -0.04 2.34 2.22 2bvcA1 PRO 462 HA -0.03 0.04 0.39 -0.51 4.44 4.33 2bvcA1 PRO 462 HB2 -0.06 0.08 -0.11 -0.04 2.28 2.15 2bvcA1 PRO 462 HB3 -0.05 -0.00 0.01 -0.04 2.02 1.94 2bvcA1 PRO 462 HG2 -0.11 0.11 -0.26 -0.04 2.03 1.73 2bvcA1 PRO 462 HG3 -0.07 0.05 -0.01 -0.04 2.03 1.95 2bvcA1 PRO 462 HD2 -0.09 -0.02 -0.74 -0.04 3.68 2.79 2bvcA1 PRO 462 HD3 -0.08 0.16 -0.16 -0.04 3.65 3.53 2bvcA1 VAL 463 H -0.04 0.40 -0.31 -0.55 8.24 7.75 2bvcA1 VAL 463 HA -0.02 0.08 0.61 -0.75 4.13 4.04 2bvcA1 VAL 463 HB -0.02 0.08 0.16 -0.04 2.12 2.30 2bvcA1 VAL 463 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2bvcA1 VAL 463 HG23 -0.04 0.00 0.04 -0.04 0.95 0.91 2bvcA1 ASN 464 H -0.01 0.47 0.01 -0.55 8.53 8.45 2bvcA1 ASN 464 HA 0.01 -0.01 0.32 -0.75 4.76 4.32 2bvcA1 ASN 464 HB2 -0.01 0.10 0.19 -0.04 2.88 3.11 2bvcA1 ASN 464 HB3 -0.00 -0.06 -0.04 -0.04 2.79 2.64 2bvcA1 ASN 464 HD21 -0.02 -0.12 -0.04 -0.04 7.03 6.81 2bvcA1 ASN 464 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.59 2bvcA1 ILE 465 H -0.00 0.36 -0.31 -0.55 8.25 7.75 2bvcA1 ILE 465 HA 0.01 0.07 0.59 -0.75 4.18 4.09 2bvcA1 ILE 465 HB 0.01 -0.06 0.07 -0.04 1.89 1.86 2bvcA1 ILE 465 HG12 -0.01 0.17 0.04 -0.04 1.49 1.64 2bvcA1 ILE 465 HG13 0.00 0.10 -0.13 -0.04 1.21 1.15 2bvcA1 ILE 465 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2bvcA1 ILE 465 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.74 2bvcA1 ARG 466 H 0.02 0.33 -0.37 -0.55 8.46 7.89 2bvcA1 ARG 466 HA 0.05 0.12 0.69 -0.75 4.34 4.44 2bvcA1 ARG 466 HB2 0.02 0.07 0.18 -0.04 1.90 2.12 2bvcA1 ARG 466 HB3 0.03 0.01 -0.02 -0.04 1.80 1.77 2bvcA1 ARG 466 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.60 2bvcA1 ARG 466 HG3 0.01 -0.04 -0.08 -0.04 1.67 1.52 2bvcA1 ARG 466 HD2 -0.01 0.20 0.04 -0.04 3.22 3.41 2bvcA1 ARG 466 HD3 -0.00 -0.07 0.01 -0.04 3.22 3.11 2bvcA1 PRO 467 HA 0.15 -0.01 0.47 -0.51 4.44 4.54 2bvcA1 PRO 467 HB2 0.37 -0.02 -0.03 -0.04 2.28 2.56 2bvcA1 PRO 467 HB3 0.25 -0.02 0.04 -0.04 2.02 2.26 2bvcA1 PRO 467 HG2 0.18 0.02 0.07 -0.04 2.03 2.26 2bvcA1 PRO 467 HG3 0.10 0.04 0.07 -0.04 2.03 2.21 2bvcA1 PRO 467 HD2 0.10 0.06 0.20 -0.04 3.68 3.99 2bvcA1 PRO 467 HD3 0.07 0.35 0.33 -0.04 3.65 4.36 2bvcA1 HIS 468 H 0.27 0.07 0.19 -0.55 8.41 8.40 2bvcA1 HIS 468 HA 0.11 0.22 0.64 -0.75 4.63 4.84 2bvcA1 HIS 468 HB2 0.08 0.16 0.13 -0.04 3.26 3.60 2bvcA1 HIS 468 HB3 0.13 -0.18 0.12 -0.04 3.20 3.22 2bvcA1 HIS 468 HD2 0.02 0.08 0.01 -0.04 6.97 7.03 2bvcA1 HIS 468 HE1 -0.03 0.02 0.03 -0.04 7.75 7.73 2bvcA1 PRO 469 HA 0.19 0.12 0.49 -0.51 4.44 4.73 2bvcA1 PRO 469 HB2 0.11 -0.00 0.06 -0.04 2.28 2.40 2bvcA1 PRO 469 HB3 0.02 0.07 0.14 -0.04 2.02 2.21 2bvcA1 PRO 469 HG2 -0.05 0.03 0.08 -0.04 2.03 2.06 2bvcA1 PRO 469 HG3 -0.03 0.15 0.08 -0.04 2.03 2.19 2bvcA1 PRO 469 HD2 -0.65 0.06 0.22 -0.04 3.68 3.26 2bvcA1 PRO 469 HD3 -0.18 0.28 0.23 -0.04 3.65 3.94 2bvcA1 TYR 470 H 0.85 0.18 -0.16 -0.55 8.29 8.61 2bvcA1 TYR 470 HA 0.08 0.07 0.49 -0.75 4.56 4.45 2bvcA1 TYR 470 HB2 0.09 0.03 0.09 -0.04 3.06 3.23 2bvcA1 TYR 470 HB3 -0.15 0.05 -0.02 -0.04 2.98 2.82 2bvcA1 TYR 470 HD2 -0.07 0.01 -0.03 -0.04 7.15 7.01 2bvcA1 TYR 470 HE2 -0.04 0.03 -0.01 -0.04 6.85 6.79 2bvcA1 GLU 471 H 0.28 0.26 -0.37 -0.55 8.60 8.22 2bvcA1 GLU 471 HA -0.15 0.06 0.52 -0.75 4.29 3.96 2bvcA1 GLU 471 HB2 0.16 0.28 0.11 -0.04 2.09 2.60 2bvcA1 GLU 471 HB3 0.12 0.01 0.02 -0.04 1.99 2.10 2bvcA1 GLU 471 HG2 0.26 0.02 0.04 -0.04 2.34 2.63 2bvcA1 GLU 471 HG3 0.15 -0.08 0.05 -0.04 2.34 2.41 2bvcA1 PHE 472 H 0.38 0.40 -0.32 -0.55 8.34 8.25 2bvcA1 PHE 472 HA 0.10 0.04 0.62 -0.75 4.62 4.62 2bvcA1 PHE 472 HB2 0.02 0.21 0.21 -0.04 3.15 3.55 2bvcA1 PHE 472 HB3 0.02 -0.03 0.06 -0.04 3.06 3.07 2bvcA1 PHE 472 HD2 0.13 0.04 0.03 -0.04 7.28 7.45 2bvcA1 PHE 472 HE2 0.11 0.01 -0.10 -0.04 7.38 7.35 2bvcA1 PHE 472 HZ 0.07 0.04 -0.06 -0.04 7.32 7.33 2bvcA1 ALA 473 H -0.02 0.25 -0.01 -0.55 8.40 8.08 2bvcA1 ALA 473 HA -0.10 0.04 0.49 -0.75 4.34 4.01 2bvcA1 ALA 473 HB3 -0.48 0.03 0.12 -0.04 1.41 1.05 2bvcA1 LEU 474 H -0.46 0.37 -0.30 -0.55 8.37 7.44 2bvcA1 LEU 474 HA -0.37 0.09 0.52 -0.75 4.35 3.83 2bvcA1 LEU 474 HB2 -1.27 0.02 0.12 -0.04 1.64 0.47 2bvcA1 LEU 474 HB3 -1.11 -0.04 0.02 -0.04 1.64 0.47 2bvcA1 LEU 474 HG -0.74 0.10 0.01 -0.04 1.64 0.97 2bvcA1 LEU 474 HD13 -0.18 -0.03 -0.06 -0.04 0.93 0.62 2bvcA1 LEU 474 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.64 2bvcA1 TYR 475 H -0.17 0.32 -0.15 -0.55 8.29 7.75 2bvcA1 TYR 475 HA -0.06 0.19 0.85 -0.75 4.56 4.79 2bvcA1 TYR 475 HB2 -0.17 0.15 0.05 -0.04 3.06 3.05 2bvcA1 TYR 475 HB3 -0.11 -0.07 0.08 -0.04 2.98 2.84 2bvcA1 TYR 475 HD2 -0.09 0.04 -0.05 -0.04 7.15 7.01 2bvcA1 TYR 475 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.74 2bvcA1 TYR 476 H 0.12 0.46 0.10 -0.55 8.29 8.42 2bvcA1 TYR 476 HA -0.02 0.03 0.34 -0.75 4.56 4.15 2bvcA1 TYR 476 HB2 0.09 0.03 0.20 -0.04 3.06 3.34 2bvcA1 TYR 476 HB3 0.03 0.01 0.10 -0.04 2.98 3.08 2bvcA1 TYR 476 HD2 0.12 -0.00 -0.08 -0.04 7.15 7.15 2bvcA1 TYR 476 HE2 0.07 -0.02 -0.00 -0.04 6.85 6.86 2bvcA1 ASP 477 H 0.09 0.09 -0.42 -0.55 8.40 7.62 2bvcA1 ASP 477 HA -0.02 0.19 0.58 -0.75 4.63 4.62 2bvcA1 ASP 477 HB2 0.05 -0.02 0.13 -0.04 2.71 2.83 2bvcA1 ASP 477 HB3 0.14 -0.03 -0.02 -0.04 2.70 2.74 2bvcA1 VAL 478 H -0.01 0.44 -0.38 -0.55 8.24 7.75 2bvcA1 VAL 478 HA 0.01 0.06 0.24 -0.75 4.13 3.69 2bvcA1 VAL 478 HB -0.03 -0.05 0.07 -0.04 2.12 2.07 2bvcA1 VAL 478 HG13 0.07 -0.01 0.07 -0.04 0.97 1.06 2bvcA1 VAL 478 HG23 -0.07 0.08 0.04 -0.04 0.95 0.96