============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. HIS 4 0.900 37.043 61.232 42.768 -99.200 -91.000 TRP 17 1.040 36.609 57.156 36.877 -99.200 -91.000 TRP6 17 1.020 35.435 59.150 37.320 -99.200 -91.000 TYR 20 0.840 39.138 57.025 44.240 -99.200 -91.000 TYR 21 0.840 32.911 57.539 43.261 -99.200 -91.000 PHE 25 1.000 34.467 48.987 37.290 -99.200 -91.000 TRP 28 1.040 30.244 52.099 33.055 -99.200 -91.000 TRP6 28 1.020 32.250 50.875 32.767 -99.200 -91.000 TRP 51 1.040 18.902 55.564 5.922 -99.200 -91.000 TRP6 51 1.020 18.611 54.069 7.711 -99.200 -91.000 TYR 54 0.840 24.486 58.545 5.484 -99.200 -91.000 PHE 56 1.000 23.414 55.237 9.860 -99.200 -91.000 TYR 60 0.840 19.934 51.718 11.975 -99.200 -91.000 HIS 66 0.900 25.501 53.759 27.573 -99.200 -91.000 TYR 67 0.840 31.551 44.965 28.254 -99.200 -91.000 TYR 68 0.840 28.494 44.163 24.332 -99.200 -91.000 TRP 95 1.040 37.703 57.379 16.821 -99.200 -91.000 TRP6 95 1.020 37.833 55.053 17.170 -99.200 -91.000 TYR 114 0.840 37.562 63.887 18.793 -99.200 -91.000 PHE 115 1.000 34.670 67.154 16.733 -99.200 -91.000 TRP 119 1.040 36.502 55.251 13.555 -99.200 -91.000 TRP6 119 1.020 37.079 53.061 12.916 -99.200 -91.000 TYR 122 0.840 42.371 61.232 17.428 -99.200 -91.000 TYR 133 0.840 37.592 62.416 31.934 -99.200 -91.000 HIS 136 0.900 29.456 60.699 37.273 -99.200 -91.000 TYR 149 0.840 28.965 67.100 20.635 -99.200 -91.000 PHE 159 1.000 16.087 73.676 25.089 -99.200 -91.000 PHE 162 1.000 25.795 69.098 32.526 -99.200 -91.000 HIS 167 0.900 21.925 66.623 40.303 -99.200 -91.000 HIS 179 0.900 21.634 57.762 23.815 -99.200 -91.000 PHE 182 1.000 25.781 62.675 14.642 -99.200 -91.000 TYR 183 0.840 25.381 70.313 10.738 -99.200 -91.000 PHE 184 1.000 30.255 63.511 11.498 -99.200 -91.000 TRP 189 1.040 41.270 73.014 12.200 -99.200 -91.000 TRP6 189 1.020 42.952 72.718 13.823 -99.200 -91.000 TRP 206 1.040 19.704 70.404 18.741 -99.200 -91.000 TRP6 206 1.020 20.256 69.959 20.984 -99.200 -91.000 TYR 218 0.840 21.135 74.232 11.628 -99.200 -91.000 TYR 219 0.840 20.380 69.312 9.342 -99.200 -91.000 PHE 224 1.000 24.752 68.799 6.154 -99.200 -91.000 TRP 227 1.040 22.566 59.495 1.118 -99.200 -91.000 TRP6 227 1.020 21.132 59.769 2.981 -99.200 -91.000 HIS 229 0.900 18.144 57.390 -2.182 -99.200 -91.000 HIS 241 0.900 22.190 59.114 17.724 -99.200 -91.000 TRP 244 1.040 17.663 66.303 25.968 -99.200 -91.000 TRP6 244 1.020 17.512 68.440 24.982 -99.200 -91.000 TYR 247 0.840 13.388 63.687 28.087 -99.200 -91.000 HIS 252 0.900 6.691 59.339 30.844 -99.200 -91.000 HIS 263 0.900 16.395 54.620 29.467 -99.200 -91.000 TYR 266 0.840 17.880 58.742 42.379 -99.200 -91.000 TYR 274 0.840 24.640 52.723 47.067 -99.200 -91.000 HIS 277 0.900 25.976 55.012 37.599 -99.200 -91.000 HIS 294 0.900 3.110 55.938 35.284 -99.200 -91.000 PHE 309 1.000 8.125 48.076 18.334 -99.200 -91.000 PHE 314 1.000 -1.247 51.135 10.259 -99.200 -91.000 PHE 320 1.000 11.550 55.128 6.887 -99.200 -91.000 HIS 327 0.900 14.719 57.790 -1.707 -99.200 -91.000 HIS 349 0.900 6.463 67.504 -2.273 -99.200 -91.000 HIS 352 0.900 11.335 69.469 3.027 -99.200 -91.000 TRP 355 1.040 14.412 66.350 9.019 -99.200 -91.000 TRP6 355 1.020 16.434 65.761 10.067 -99.200 -91.000 HIS 364 0.900 16.575 52.018 17.198 -99.200 -91.000 PHE 367 1.000 8.482 52.239 21.502 -99.200 -91.000 PHE 368 1.000 7.673 55.106 27.588 -99.200 -91.000 HIS 369 0.900 12.629 57.871 25.030 -99.200 -91.000 TYR 399 0.840 10.704 62.146 -19.401 -99.200 -91.000 TYR 404 0.840 9.279 51.728 -12.301 -99.200 -91.000 PHE 409 1.000 11.033 49.022 -0.974 -99.200 -91.000 PHE 426 1.000 31.023 48.047 0.804 -99.200 -91.000 PHE 433 1.000 39.661 47.927 11.024 -99.200 -91.000 TRP 441 1.040 44.112 50.866 15.102 -99.200 -91.000 TRP6 441 1.020 41.901 51.291 14.406 -99.200 -91.000 TYR 465 0.840 30.845 42.233 10.166 -99.200 -91.000 TYR 466 0.840 32.165 39.481 13.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bnjA1 LYS 37 HA -0.06 -0.08 0.22 -0.75 4.32 3.65 3bnjA1 LYS 37 HB2 -0.07 -0.05 0.06 -0.04 1.87 1.77 3bnjA1 LYS 37 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 3bnjA1 LYS 37 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.36 3bnjA1 LYS 37 HG3 -0.05 0.02 -0.11 -0.04 1.46 1.27 3bnjA1 LYS 37 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.53 3bnjA1 LYS 37 HD3 -0.08 0.13 -0.07 -0.04 1.68 1.62 3bnjA1 LYS 37 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.88 3bnjA1 LYS 37 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 3bnjA1 THR 38 H -0.18 0.07 0.11 -0.55 8.28 7.73 3bnjA1 THR 38 HA -0.11 0.21 0.45 -0.75 4.39 4.20 3bnjA1 THR 38 HB -0.52 -0.08 0.06 -0.04 4.32 3.74 3bnjA1 THR 38 HG23 -0.11 -0.01 -0.16 -0.04 1.22 0.89 3bnjA1 ALA 39 H -0.20 0.19 0.14 -0.55 8.40 7.97 3bnjA1 ALA 39 HA -0.11 0.16 0.66 -0.75 4.34 4.30 3bnjA1 ALA 39 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 3bnjA1 HIS 40 H -0.73 0.07 -0.47 -0.55 8.41 6.73 3bnjA1 HIS 40 HA -0.33 0.20 0.77 -0.75 4.63 4.52 3bnjA1 HIS 40 HB2 -0.52 0.07 0.06 -0.04 3.26 2.83 3bnjA1 HIS 40 HB3 -1.50 0.04 -0.11 -0.04 3.20 1.58 3bnjA1 HIS 40 HD2 -0.87 -0.05 -0.09 -0.04 6.97 5.91 3bnjA1 HIS 40 HE1 -0.04 -0.13 -0.50 -0.04 7.75 7.03 3bnjA1 SER 41 H -0.21 0.28 -0.17 -0.55 8.46 7.81 3bnjA1 SER 41 HA -0.22 0.24 0.27 -0.75 4.49 4.02 3bnjA1 SER 41 HB2 -0.10 -0.01 0.09 -0.04 3.95 3.89 3bnjA1 SER 41 HB3 -0.16 0.12 0.10 -0.04 3.93 3.95 3bnjA1 GLN 42 H -0.09 0.09 -0.33 -0.55 8.47 7.59 3bnjA1 GLN 42 HA -0.05 0.00 0.84 -0.75 4.36 4.40 3bnjA1 GLN 42 HB2 -0.05 0.00 0.03 -0.04 2.15 2.09 3bnjA1 GLN 42 HB3 -0.04 0.00 0.13 -0.04 2.02 2.07 3bnjA1 GLN 42 HG2 -0.05 0.00 -0.11 -0.04 2.40 2.20 3bnjA1 GLN 42 HG3 -0.04 0.00 -0.01 -0.04 2.39 2.30 3bnjA1 GLN 42 HE21 -0.04 0.00 -0.07 -0.04 6.97 6.83 3bnjA1 GLN 42 HE22 -0.05 0.00 -0.20 -0.04 7.69 7.40 3bnjA1 GLY 43 H -0.07 0.57 -0.18 -0.55 8.43 8.20 3bnjA1 GLY 43 HA2 -0.06 0.14 0.09 -0.51 4.01 3.67 3bnjA1 GLY 43 HA3 -0.07 0.11 0.67 -0.51 4.01 4.21 3bnjA1 ILE 44 H -0.20 0.10 0.10 -0.55 8.25 7.70 3bnjA1 ILE 44 HA -0.18 0.20 0.94 -0.75 4.18 4.38 3bnjA1 ILE 44 HB -0.58 -0.12 0.08 -0.04 1.89 1.22 3bnjA1 ILE 44 HG12 -0.44 0.05 -0.07 -0.04 1.49 0.99 3bnjA1 ILE 44 HG13 -0.54 0.11 -0.24 -0.04 1.21 0.50 3bnjA1 ILE 44 HG23 -0.38 0.01 -0.31 -0.04 0.93 0.21 3bnjA1 ILE 44 HD13 -1.86 -0.03 -0.07 -0.04 0.88 -1.12 3bnjA1 GLU 45 H -0.10 0.21 0.09 -0.55 8.60 8.25 3bnjA1 GLU 45 HA -0.10 0.02 0.59 -0.75 4.29 4.05 3bnjA1 GLU 45 HB2 -0.07 0.03 0.12 -0.04 2.09 2.13 3bnjA1 GLU 45 HB3 -0.07 0.03 0.12 -0.04 1.99 2.02 3bnjA1 GLU 45 HG2 -0.06 0.02 -0.06 -0.04 2.34 2.20 3bnjA1 GLU 45 HG3 -0.06 -0.00 0.05 -0.04 2.34 2.29 3bnjA1 GLY 46 H -0.10 0.14 0.21 -0.55 8.43 8.13 3bnjA1 GLY 46 HA2 -0.08 0.04 0.36 -0.51 4.01 3.82 3bnjA1 GLY 46 HA3 -0.07 0.16 0.56 -0.51 4.01 4.16 3bnjA1 LYS 47 H -0.18 0.28 -0.08 -0.55 8.42 7.89 3bnjA1 LYS 47 HA -0.05 0.07 0.12 -0.75 4.32 3.72 3bnjA1 LYS 47 HB2 -0.24 -0.04 0.02 -0.04 1.87 1.57 3bnjA1 LYS 47 HB3 -0.28 0.19 0.16 -0.04 1.79 1.83 3bnjA1 LYS 47 HG2 -0.37 -0.13 0.08 -0.04 1.46 1.01 3bnjA1 LYS 47 HG3 -1.25 0.01 -0.13 -0.04 1.46 0.06 3bnjA1 LYS 47 HD2 -0.27 -0.06 0.02 -0.04 1.69 1.34 3bnjA1 LYS 47 HD3 -0.20 0.10 0.08 -0.04 1.68 1.62 3bnjA1 LYS 47 HE2 -0.19 -0.01 0.03 -0.04 2.99 2.77 3bnjA1 LYS 47 HE3 -0.22 0.00 -0.02 -0.04 2.99 2.71 3bnjA1 ALA 48 H -0.18 0.08 -0.36 -0.55 8.40 7.39 3bnjA1 ALA 48 HA -0.01 0.03 0.36 -0.75 4.34 3.96 3bnjA1 ALA 48 HB3 -0.07 -0.00 -0.08 -0.04 1.41 1.21 3bnjA1 MET 49 H 0.02 0.63 -0.22 -0.55 8.47 8.35 3bnjA1 MET 49 HA 0.05 0.05 0.74 -0.75 4.52 4.61 3bnjA1 MET 49 HB2 0.03 0.18 0.21 -0.04 2.15 2.52 3bnjA1 MET 49 HB3 0.05 -0.14 0.06 -0.04 2.03 1.96 3bnjA1 MET 49 HG2 0.01 0.05 -0.02 -0.04 2.63 2.63 3bnjA1 MET 49 HG3 -0.01 -0.08 -0.02 -0.04 2.56 2.40 3bnjA1 MET 49 HE3 -0.03 0.02 0.09 -0.04 2.10 2.14 3bnjA1 SER 50 H 0.03 0.25 0.22 -0.55 8.46 8.41 3bnjA1 SER 50 HA -0.23 0.07 0.30 -0.75 4.49 3.88 3bnjA1 SER 50 HB2 -0.42 0.09 0.15 -0.04 3.95 3.73 3bnjA1 SER 50 HB3 -1.10 0.02 0.12 -0.04 3.93 2.93 3bnjA1 GLU 51 H 0.14 0.08 -0.31 -0.55 8.60 7.97 3bnjA1 GLU 51 HA -0.24 0.06 0.37 -0.75 4.29 3.73 3bnjA1 GLU 51 HB2 -0.04 0.06 0.03 -0.04 2.09 2.10 3bnjA1 GLU 51 HB3 0.19 0.03 0.07 -0.04 1.99 2.24 3bnjA1 GLU 51 HG2 0.06 0.06 -0.04 -0.04 2.34 2.38 3bnjA1 GLU 51 HG3 0.07 0.03 -0.00 -0.04 2.34 2.40 3bnjA1 GLU 52 H 0.10 0.55 -0.41 -0.55 8.60 8.29 3bnjA1 GLU 52 HA -0.09 0.05 0.39 -0.75 4.29 3.89 3bnjA1 GLU 52 HB2 0.09 0.24 -0.06 -0.04 2.09 2.32 3bnjA1 GLU 52 HB3 -0.12 -0.03 -0.08 -0.04 1.99 1.72 3bnjA1 GLU 52 HG2 -0.00 -0.15 0.03 -0.04 2.34 2.18 3bnjA1 GLU 52 HG3 -0.04 0.06 0.07 -0.04 2.34 2.39 3bnjA1 TRP 53 H 0.31 0.58 -0.32 -0.55 7.97 7.99 3bnjA1 TRP 53 HA 0.02 0.15 0.62 -0.75 4.62 4.66 3bnjA1 TRP 53 HB2 -0.07 0.14 0.07 -0.04 3.23 3.33 3bnjA1 TRP 53 HB3 0.09 -0.06 0.05 -0.04 3.23 3.27 3bnjA1 TRP 53 HD1 -0.10 0.08 -0.07 -0.04 7.22 7.09 3bnjA1 TRP 53 HE1 -0.09 0.53 0.02 -0.04 10.20 10.63 3bnjA1 TRP 53 HE3 0.04 -0.02 -0.06 -0.04 7.59 7.51 3bnjA1 TRP 53 HZ2 0.26 0.00 -0.15 -0.04 7.44 7.51 3bnjA1 TRP 53 HZ3 -0.05 0.04 -0.16 -0.04 7.13 6.91 3bnjA1 TRP 53 HH2 0.16 0.05 -0.71 -0.04 7.19 6.65 3bnjA1 ALA 54 H -0.22 0.37 -0.30 -0.55 8.40 7.71 3bnjA1 ALA 54 HA -0.14 0.01 0.13 -0.75 4.34 3.59 3bnjA1 ALA 54 HB3 -0.94 0.04 0.06 -0.04 1.41 0.52 3bnjA1 ARG 55 H -0.32 0.21 -0.42 -0.55 8.46 7.37 3bnjA1 ARG 55 HA -0.26 0.07 0.30 -0.75 4.34 3.70 3bnjA1 ARG 55 HB2 -0.41 0.01 0.06 -0.04 1.90 1.52 3bnjA1 ARG 55 HB3 -0.34 -0.01 0.04 -0.04 1.80 1.45 3bnjA1 ARG 55 HG2 -0.74 0.12 -0.03 -0.04 1.67 0.98 3bnjA1 ARG 55 HG3 -1.88 0.02 -0.23 -0.04 1.67 -0.46 3bnjA1 ARG 55 HD2 -0.35 -0.01 0.01 -0.04 3.22 2.83 3bnjA1 ARG 55 HD3 -0.55 0.02 -0.00 -0.04 3.22 2.64 3bnjA1 TYR 56 H -0.32 0.27 -0.41 -0.55 8.29 7.28 3bnjA1 TYR 56 HA -0.28 0.16 0.77 -0.75 4.56 4.45 3bnjA1 TYR 56 HB2 -0.77 0.08 0.05 -0.04 3.06 2.38 3bnjA1 TYR 56 HB3 -0.89 -0.07 0.02 -0.04 2.98 2.00 3bnjA1 TYR 56 HD2 -0.30 0.01 -0.01 -0.04 7.15 6.82 3bnjA1 TYR 56 HE2 -0.20 0.06 -0.03 -0.04 6.85 6.64 3bnjA1 TYR 57 H 0.03 0.36 -0.12 -0.55 8.29 8.00 3bnjA1 TYR 57 HA 0.12 0.18 0.86 -0.75 4.56 4.97 3bnjA1 TYR 57 HB2 0.13 0.03 0.10 -0.04 3.06 3.28 3bnjA1 TYR 57 HB3 0.08 -0.14 0.12 -0.04 2.98 3.00 3bnjA1 TYR 57 HD2 0.23 0.01 -0.01 -0.04 7.15 7.34 3bnjA1 TYR 57 HE2 0.07 0.02 -0.06 -0.04 6.85 6.84 3bnjA1 PRO 58 HA 0.13 0.06 0.39 -0.51 4.44 4.51 3bnjA1 PRO 58 HB2 0.06 -0.01 -0.01 -0.04 2.28 2.28 3bnjA1 PRO 58 HB3 0.02 0.11 0.09 -0.04 2.02 2.20 3bnjA1 PRO 58 HG2 0.07 -0.06 0.05 -0.04 2.03 2.05 3bnjA1 PRO 58 HG3 0.02 0.10 0.01 -0.04 2.03 2.12 3bnjA1 PRO 58 HD2 0.10 0.16 -0.03 -0.04 3.68 3.87 3bnjA1 PRO 58 HD3 -0.01 0.28 -0.36 -0.04 3.65 3.52 3bnjA1 ARG 59 H 0.14 0.16 -0.24 -0.55 8.46 7.97 3bnjA1 ARG 59 HA 0.04 0.11 0.37 -0.75 4.34 4.10 3bnjA1 ARG 59 HB2 -0.06 0.05 0.06 -0.04 1.90 1.91 3bnjA1 ARG 59 HB3 0.09 -0.02 0.06 -0.04 1.80 1.88 3bnjA1 ARG 59 HG2 -0.60 0.03 -0.09 -0.04 1.67 0.97 3bnjA1 ARG 59 HG3 -0.09 -0.03 -0.15 -0.04 1.67 1.35 3bnjA1 ARG 59 HD2 -0.13 -0.01 -0.01 -0.04 3.22 3.03 3bnjA1 ARG 59 HD3 -0.34 0.03 -0.03 -0.04 3.22 2.83 3bnjA1 GLN 60 H 0.13 0.13 -0.08 -0.55 8.47 8.11 3bnjA1 GLN 60 HA -0.03 0.06 0.52 -0.75 4.36 4.16 3bnjA1 GLN 60 HB2 -0.09 0.06 0.09 -0.04 2.15 2.17 3bnjA1 GLN 60 HB3 -0.73 0.01 0.03 -0.04 2.02 1.29 3bnjA1 GLN 60 HG2 -0.21 0.05 0.04 -0.04 2.40 2.24 3bnjA1 GLN 60 HG3 0.01 0.08 0.06 -0.04 2.39 2.50 3bnjA1 GLN 60 HE21 0.31 0.05 0.04 -0.04 6.97 7.33 3bnjA1 GLN 60 HE22 0.24 -0.02 0.07 -0.04 7.69 7.93 3bnjA1 PHE 61 H 0.24 0.58 -0.20 -0.55 8.34 8.42 3bnjA1 PHE 61 HA 0.05 0.00 0.45 -0.75 4.62 4.36 3bnjA1 PHE 61 HB2 0.03 0.00 -0.02 -0.04 3.15 3.12 3bnjA1 PHE 61 HB3 0.08 0.12 0.09 -0.04 3.06 3.31 3bnjA1 PHE 61 HD2 -0.07 0.05 -0.13 -0.04 7.28 7.09 3bnjA1 PHE 61 HE2 0.07 -0.06 -0.21 -0.04 7.38 7.13 3bnjA1 PHE 61 HZ 0.22 -0.02 -0.05 -0.04 7.32 7.44 3bnjA1 ASP 62 H 0.22 0.52 -0.20 -0.55 8.40 8.39 3bnjA1 ASP 62 HA 0.06 0.01 0.36 -0.75 4.63 4.32 3bnjA1 ASP 62 HB2 0.15 0.13 0.17 -0.04 2.71 3.12 3bnjA1 ASP 62 HB3 0.07 0.07 0.15 -0.04 2.70 2.95 3bnjA1 SER 63 H 0.10 0.49 -0.11 -0.55 8.46 8.39 3bnjA1 SER 63 HA 0.04 0.08 0.47 -0.75 4.49 4.33 3bnjA1 SER 63 HB2 0.11 -0.15 0.06 -0.04 3.95 3.93 3bnjA1 SER 63 HB3 0.08 0.08 0.09 -0.04 3.93 4.14 3bnjA1 TRP 64 H 0.27 0.66 -0.13 -0.55 7.97 8.22 3bnjA1 TRP 64 HA 0.06 0.20 0.33 -0.75 4.62 4.46 3bnjA1 TRP 64 HB2 0.03 -0.02 0.12 -0.04 3.23 3.32 3bnjA1 TRP 64 HB3 -0.14 0.12 0.22 -0.04 3.23 3.39 3bnjA1 TRP 64 HD1 0.10 0.02 0.00 -0.04 7.22 7.30 3bnjA1 TRP 64 HE1 -0.01 0.26 0.07 -0.04 10.20 10.48 3bnjA1 TRP 64 HE3 -0.68 0.23 0.01 -0.04 7.59 7.11 3bnjA1 TRP 64 HZ2 -0.03 0.23 0.01 -0.04 7.44 7.61 3bnjA1 TRP 64 HZ3 -0.30 -0.01 -0.03 -0.04 7.13 6.75 3bnjA1 TRP 64 HH2 0.01 -0.06 0.04 -0.04 7.19 7.13 3bnjA1 LYS 65 H 0.02 0.55 -0.28 -0.55 8.42 8.16 3bnjA1 LYS 65 HA -0.70 0.01 0.39 -0.75 4.32 3.26 3bnjA1 LYS 65 HB2 -0.27 0.09 0.12 -0.04 1.87 1.78 3bnjA1 LYS 65 HB3 -0.14 0.11 0.05 -0.04 1.79 1.77 3bnjA1 LYS 65 HG2 -0.13 -0.01 0.02 -0.04 1.46 1.30 3bnjA1 LYS 65 HG3 -0.08 -0.03 0.09 -0.04 1.46 1.39 3bnjA1 LYS 65 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 3bnjA1 LYS 65 HD3 0.01 0.02 -0.02 -0.04 1.68 1.66 3bnjA1 LYS 65 HE2 0.07 0.02 -0.02 -0.04 2.99 3.02 3bnjA1 LYS 65 HE3 0.17 0.02 -0.02 -0.04 2.99 3.13 3bnjA1 LYS 66 H -0.11 0.40 -0.54 -0.55 8.42 7.62 3bnjA1 LYS 66 HA -0.18 0.06 0.36 -0.75 4.32 3.81 3bnjA1 LYS 66 HB2 -0.05 0.20 0.15 -0.04 1.87 2.13 3bnjA1 LYS 66 HB3 -0.07 -0.09 0.13 -0.04 1.79 1.72 3bnjA1 LYS 66 HG2 -0.07 -0.05 0.03 -0.04 1.46 1.33 3bnjA1 LYS 66 HG3 -0.05 0.35 0.11 -0.04 1.46 1.84 3bnjA1 LYS 66 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 3bnjA1 LYS 66 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 3bnjA1 LYS 66 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3bnjA1 LYS 66 HE3 -0.00 0.07 -0.10 -0.04 2.99 2.91 3bnjA1 THR 67 H -0.26 0.49 -0.37 -0.55 8.28 7.60 3bnjA1 THR 67 HA -0.11 0.08 0.59 -0.75 4.39 4.20 3bnjA1 THR 67 HB -0.10 -0.18 0.30 -0.04 4.32 4.29 3bnjA1 THR 67 HG23 -0.15 0.10 0.19 -0.04 1.22 1.32 3bnjA1 LYS 68 H -0.43 0.56 -0.29 -0.55 8.42 7.71 3bnjA1 LYS 68 HA -0.69 0.02 0.41 -0.75 4.32 3.30 3bnjA1 LYS 68 HB2 -1.73 0.07 0.14 -0.04 1.87 0.31 3bnjA1 LYS 68 HB3 -0.54 0.00 0.04 -0.04 1.79 1.25 3bnjA1 LYS 68 HG2 -0.30 -0.01 -0.16 -0.04 1.46 0.94 3bnjA1 LYS 68 HG3 -0.92 0.03 0.00 -0.04 1.46 0.52 3bnjA1 LYS 68 HD2 -0.66 0.01 -0.01 -0.04 1.69 0.99 3bnjA1 LYS 68 HD3 -0.30 -0.06 -0.06 -0.04 1.68 1.21 3bnjA1 LYS 68 HE2 -0.09 0.05 -0.09 -0.04 2.99 2.82 3bnjA1 LYS 68 HE3 -0.07 0.31 -0.08 -0.04 2.99 3.11 3bnjA1 GLU 69 H -0.15 0.59 -0.40 -0.55 8.60 8.09 3bnjA1 GLU 69 HA -0.05 0.09 0.36 -0.75 4.29 3.93 3bnjA1 GLU 69 HB2 -0.06 0.12 0.11 -0.04 2.09 2.21 3bnjA1 GLU 69 HB3 -0.05 -0.08 0.04 -0.04 1.99 1.86 3bnjA1 GLU 69 HG2 -0.07 -0.03 0.04 -0.04 2.34 2.24 3bnjA1 GLU 69 HG3 -0.11 -0.01 0.07 -0.04 2.34 2.25 3bnjA1 SER 70 H 0.01 0.40 -0.36 -0.55 8.46 7.97 3bnjA1 SER 70 HA -0.02 0.00 0.69 -0.75 4.49 4.41 3bnjA1 SER 70 HB2 0.03 0.06 0.34 -0.04 3.95 4.34 3bnjA1 SER 70 HB3 -0.01 0.00 0.16 -0.04 3.93 4.04 3bnjA1 ASP 71 H -0.05 0.31 0.04 -0.55 8.40 8.15 3bnjA1 ASP 71 HA -0.49 0.24 0.79 -0.75 4.63 4.41 3bnjA1 ASP 71 HB2 -0.34 -0.04 0.11 -0.04 2.71 2.41 3bnjA1 ASP 71 HB3 -0.01 0.32 -0.05 -0.04 2.70 2.92 3bnjA1 ASN 72 H -0.10 0.01 -0.08 -0.55 8.53 7.81 3bnjA1 ASN 72 HA -0.12 0.00 0.32 -0.75 4.76 4.21 3bnjA1 ASN 72 HB2 -0.08 0.00 0.05 -0.04 2.88 2.81 3bnjA1 ASN 72 HB3 -0.08 0.00 -0.16 -0.04 2.79 2.51 3bnjA1 ASN 72 HD21 -0.05 0.03 0.00 -0.04 7.03 6.97 3bnjA1 ASN 72 HD22 -0.06 -0.00 -0.01 -0.04 7.74 7.63 3bnjA1 ILE 73 H -0.12 0.19 0.11 -0.55 8.25 7.89 3bnjA1 ILE 73 HA -0.13 0.22 0.73 -0.75 4.18 4.25 3bnjA1 ILE 73 HB -0.14 0.01 0.07 -0.04 1.89 1.79 3bnjA1 ILE 73 HG12 -0.20 0.10 -0.23 -0.04 1.49 1.12 3bnjA1 ILE 73 HG13 -0.21 -0.02 -0.33 -0.04 1.21 0.60 3bnjA1 ILE 73 HG23 -0.13 -0.03 -0.42 -0.04 0.93 0.31 3bnjA1 ILE 73 HD13 -0.15 0.02 -0.12 -0.04 0.88 0.59 3bnjA1 THR 74 H -0.11 0.32 -0.03 -0.55 8.28 7.91 3bnjA1 THR 74 HA -0.06 0.18 0.87 -0.75 4.39 4.62 3bnjA1 THR 74 HB -0.10 -0.03 0.13 -0.04 4.32 4.27 3bnjA1 THR 74 HG23 -0.03 0.01 -0.16 -0.04 1.22 1.00 3bnjA1 ASP 75 H -0.04 0.26 0.04 -0.55 8.40 8.11 3bnjA1 ASP 75 HA -0.05 0.10 0.67 -0.75 4.63 4.60 3bnjA1 ASP 75 HB2 -0.03 0.12 0.11 -0.04 2.71 2.87 3bnjA1 ASP 75 HB3 -0.01 0.02 0.23 -0.04 2.70 2.91 3bnjA1 MET 76 H -0.07 0.57 0.50 -0.55 8.47 8.93 3bnjA1 MET 76 HA 0.05 0.03 0.40 -0.75 4.52 4.24 3bnjA1 MET 76 HB2 -0.04 0.16 -0.06 -0.04 2.15 2.18 3bnjA1 MET 76 HB3 0.25 0.01 -0.01 -0.04 2.03 2.24 3bnjA1 MET 76 HG2 -0.23 -0.05 -0.07 -0.04 2.63 2.24 3bnjA1 MET 76 HG3 -0.11 0.09 -0.18 -0.04 2.56 2.32 3bnjA1 MET 76 HE3 0.19 0.01 -0.03 -0.04 2.10 2.23 3bnjA1 LEU 77 H 0.14 0.20 -0.08 -0.55 8.37 8.08 3bnjA1 LEU 77 HA 0.14 0.20 0.40 -0.75 4.35 4.33 3bnjA1 LEU 77 HB2 0.11 -0.05 -0.06 -0.04 1.64 1.59 3bnjA1 LEU 77 HB3 0.12 0.05 -0.06 -0.04 1.64 1.71 3bnjA1 LEU 77 HG 0.28 -0.07 0.02 -0.04 1.64 1.83 3bnjA1 LEU 77 HD13 0.15 0.09 -0.42 -0.04 0.93 0.70 3bnjA1 LEU 77 HD23 0.43 0.05 -0.20 -0.04 0.89 1.13 3bnjA1 LYS 78 H 0.06 0.09 -0.36 -0.55 8.42 7.65 3bnjA1 LYS 78 HA 0.04 -0.01 0.56 -0.75 4.32 4.17 3bnjA1 LYS 78 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 3bnjA1 LYS 78 HB3 0.02 0.15 0.13 -0.04 1.79 2.05 3bnjA1 LYS 78 HG2 0.02 0.04 -0.05 -0.04 1.46 1.42 3bnjA1 LYS 78 HG3 0.03 -0.08 0.10 -0.04 1.46 1.46 3bnjA1 LYS 78 HD2 0.01 -0.00 0.06 -0.04 1.69 1.71 3bnjA1 LYS 78 HD3 0.01 0.02 0.03 -0.04 1.68 1.71 3bnjA1 LYS 78 HE2 0.03 -0.05 0.04 -0.04 2.99 2.96 3bnjA1 LYS 78 HE3 0.03 -0.03 0.04 -0.04 2.99 2.98 3bnjA1 GLU 79 H 0.04 0.29 -0.14 -0.55 8.60 8.24 3bnjA1 GLU 79 HA 0.03 0.00 0.41 -0.75 4.29 3.97 3bnjA1 GLU 79 HB2 0.03 0.00 0.05 -0.04 2.09 2.13 3bnjA1 GLU 79 HB3 0.05 0.00 0.08 -0.04 1.99 2.08 3bnjA1 GLU 79 HG2 0.05 0.03 -0.18 -0.04 2.34 2.20 3bnjA1 GLU 79 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 3bnjA1 LYS 80 H 0.05 0.52 -0.36 -0.55 8.42 8.08 3bnjA1 LYS 80 HA 0.00 0.20 0.85 -0.75 4.32 4.62 3bnjA1 LYS 80 HB2 -0.01 0.10 0.16 -0.04 1.87 2.08 3bnjA1 LYS 80 HB3 -0.11 -0.08 0.08 -0.04 1.79 1.64 3bnjA1 LYS 80 HG2 0.04 -0.11 -0.31 -0.04 1.46 1.04 3bnjA1 LYS 80 HG3 -0.01 0.00 -0.07 -0.04 1.46 1.35 3bnjA1 LYS 80 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 3bnjA1 LYS 80 HD3 0.00 0.23 -0.05 -0.04 1.68 1.82 3bnjA1 LYS 80 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.86 3bnjA1 LYS 80 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 3bnjA1 PRO 81 HA 0.06 0.13 0.40 -0.51 4.44 4.52 3bnjA1 PRO 81 HB2 0.13 0.25 -0.26 -0.04 2.28 2.35 3bnjA1 PRO 81 HB3 0.07 -0.12 -0.42 -0.04 2.02 1.51 3bnjA1 PRO 81 HG2 0.05 0.07 -0.12 -0.04 2.03 1.99 3bnjA1 PRO 81 HG3 0.04 -0.01 -0.30 -0.04 2.03 1.71 3bnjA1 PRO 81 HD2 0.03 0.13 0.01 -0.04 3.68 3.81 3bnjA1 PRO 81 HD3 0.03 0.27 -0.52 -0.04 3.65 3.39 3bnjA1 ALA 82 H 0.09 0.13 -0.39 -0.55 8.40 7.68 3bnjA1 ALA 82 HA 0.28 0.08 0.46 -0.75 4.34 4.41 3bnjA1 ALA 82 HB3 0.22 0.04 -0.06 -0.04 1.41 1.57 3bnjA1 LEU 83 H -0.18 0.56 -0.32 -0.55 8.37 7.88 3bnjA1 LEU 83 HA -0.81 0.02 0.39 -0.75 4.35 3.20 3bnjA1 LEU 83 HB2 -0.20 0.12 -0.01 -0.04 1.64 1.50 3bnjA1 LEU 83 HB3 -1.31 -0.02 -0.09 -0.04 1.64 0.17 3bnjA1 LEU 83 HG -0.44 -0.01 0.02 -0.04 1.64 1.16 3bnjA1 LEU 83 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 3bnjA1 LEU 83 HD23 -1.29 -0.01 -0.08 -0.04 0.89 -0.53 3bnjA1 VAL 84 H -0.05 0.37 -0.29 -0.55 8.24 7.72 3bnjA1 VAL 84 HA 0.12 0.05 0.35 -0.75 4.13 3.90 3bnjA1 VAL 84 HB 0.04 0.14 0.08 -0.04 2.12 2.34 3bnjA1 VAL 84 HG13 0.06 0.01 -0.33 -0.04 0.97 0.67 3bnjA1 VAL 84 HG23 0.09 -0.00 0.03 -0.04 0.95 1.03 3bnjA1 VAL 85 H -0.10 0.25 -0.18 -0.55 8.24 7.66 3bnjA1 VAL 85 HA -0.05 0.08 0.44 -0.75 4.13 3.84 3bnjA1 VAL 85 HB -0.43 0.09 0.15 -0.04 2.12 1.89 3bnjA1 VAL 85 HG13 -0.22 0.01 -0.06 -0.04 0.97 0.66 3bnjA1 VAL 85 HG23 -0.39 0.01 0.02 -0.04 0.95 0.55 3bnjA1 ALA 86 H -0.16 0.49 -0.14 -0.55 8.40 8.04 3bnjA1 ALA 86 HA 0.11 -0.01 0.30 -0.75 4.34 3.99 3bnjA1 ALA 86 HB3 -0.28 0.00 0.04 -0.04 1.41 1.14 3bnjA1 TRP 87 H 0.01 0.42 -0.53 -0.55 7.97 7.32 3bnjA1 TRP 87 HA 0.17 0.16 0.62 -0.75 4.62 4.82 3bnjA1 TRP 87 HB2 -0.02 0.11 -0.14 -0.04 3.23 3.14 3bnjA1 TRP 87 HB3 -0.15 -0.21 -0.01 -0.04 3.23 2.81 3bnjA1 TRP 87 HD1 0.15 0.13 -0.28 -0.04 7.22 7.18 3bnjA1 TRP 87 HE1 0.01 -0.02 -0.08 -0.04 10.20 10.08 3bnjA1 TRP 87 HE3 0.02 0.10 -0.40 -0.04 7.59 7.27 3bnjA1 TRP 87 HZ2 -0.26 -0.01 -0.04 -0.04 7.44 7.09 3bnjA1 TRP 87 HZ3 -0.13 -0.05 -0.15 -0.04 7.13 6.76 3bnjA1 TRP 87 HH2 -0.55 -0.02 -0.08 -0.04 7.19 6.50 3bnjA1 ALA 88 H 0.06 0.40 -0.39 -0.55 8.40 7.91 3bnjA1 ALA 88 HA -0.01 0.02 0.51 -0.75 4.34 4.11 3bnjA1 ALA 88 HB3 -0.21 0.00 0.12 -0.04 1.41 1.28 3bnjA1 GLY 89 H -0.02 0.21 0.24 -0.55 8.43 8.31 3bnjA1 GLY 89 HA2 0.04 0.05 0.38 -0.51 4.01 3.97 3bnjA1 GLY 89 HA3 0.19 0.13 0.78 -0.51 4.01 4.60 3bnjA1 TYR 90 H -0.17 0.47 0.06 -0.55 8.29 8.10 3bnjA1 TYR 90 HA -0.51 0.24 0.84 -0.75 4.56 4.37 3bnjA1 TYR 90 HB2 -2.79 0.05 -0.29 -0.04 3.06 -0.01 3bnjA1 TYR 90 HB3 -0.98 -0.02 -0.00 -0.04 2.98 1.94 3bnjA1 TYR 90 HD2 -0.74 0.01 -0.06 -0.04 7.15 6.31 3bnjA1 TYR 90 HE2 -0.46 0.07 -0.04 -0.04 6.85 6.37 3bnjA1 PRO 91 HA -0.37 0.08 0.34 -0.51 4.44 3.99 3bnjA1 PRO 91 HB2 -0.56 0.00 0.04 -0.04 2.28 1.72 3bnjA1 PRO 91 HB3 -0.44 0.07 0.14 -0.04 2.02 1.75 3bnjA1 PRO 91 HG2 -0.51 0.08 0.08 -0.04 2.03 1.64 3bnjA1 PRO 91 HG3 -0.39 0.08 0.08 -0.04 2.03 1.76 3bnjA1 PRO 91 HD2 -1.94 0.08 0.18 -0.04 3.68 1.96 3bnjA1 PRO 91 HD3 -0.67 0.23 0.23 -0.04 3.65 3.40 3bnjA1 PHE 92 H -0.19 0.15 -0.35 -0.55 8.34 7.40 3bnjA1 PHE 92 HA -0.25 0.18 0.42 -0.75 4.62 4.22 3bnjA1 PHE 92 HB2 -0.87 0.04 -0.03 -0.04 3.15 2.26 3bnjA1 PHE 92 HB3 -0.94 -0.02 -0.03 -0.04 3.06 2.03 3bnjA1 PHE 92 HD2 -1.01 -0.05 0.00 -0.04 7.28 6.19 3bnjA1 PHE 92 HE2 -0.25 0.01 -0.00 -0.04 7.38 7.10 3bnjA1 PHE 92 HZ -0.12 0.01 -0.01 -0.04 7.32 7.16 3bnjA1 SER 93 H 0.00 0.59 -0.38 -0.55 8.46 8.12 3bnjA1 SER 93 HA 0.25 0.03 0.41 -0.75 4.49 4.43 3bnjA1 SER 93 HB2 0.08 -0.05 0.00 -0.04 3.95 3.94 3bnjA1 SER 93 HB3 0.14 0.10 -0.30 -0.04 3.93 3.83 3bnjA1 LYS 94 H -0.11 0.51 -0.39 -0.55 8.42 7.88 3bnjA1 LYS 94 HA -0.04 0.06 0.62 -0.75 4.32 4.21 3bnjA1 LYS 94 HB2 -0.29 0.15 0.06 -0.04 1.87 1.75 3bnjA1 LYS 94 HB3 -0.28 -0.11 -0.06 -0.04 1.79 1.30 3bnjA1 LYS 94 HG2 -0.26 -0.04 -0.13 -0.04 1.46 0.99 3bnjA1 LYS 94 HG3 -0.35 0.05 -0.02 -0.04 1.46 1.11 3bnjA1 LYS 94 HD2 -1.29 -0.08 -0.06 -0.04 1.69 0.21 3bnjA1 LYS 94 HD3 -1.44 -0.00 -0.06 -0.04 1.68 0.14 3bnjA1 LYS 94 HE2 -0.52 -0.02 -0.02 -0.04 2.99 2.39 3bnjA1 LYS 94 HE3 -0.57 0.04 -0.20 -0.04 2.99 2.22 3bnjA1 ASP 95 H -0.11 0.41 -0.06 -0.55 8.40 8.10 3bnjA1 ASP 95 HA 0.02 0.02 0.68 -0.75 4.63 4.60 3bnjA1 ASP 95 HB2 -0.09 0.08 -0.35 -0.04 2.71 2.31 3bnjA1 ASP 95 HB3 -0.15 -0.05 0.07 -0.04 2.70 2.53 3bnjA1 TYR 96 H 0.10 0.12 0.02 -0.55 8.29 7.98 3bnjA1 TYR 96 HA -0.12 0.14 0.55 -0.75 4.56 4.38 3bnjA1 TYR 96 HB2 0.09 0.18 0.05 -0.04 3.06 3.34 3bnjA1 TYR 96 HB3 0.28 -0.08 0.03 -0.04 2.98 3.16 3bnjA1 TYR 96 HD2 0.28 -0.04 -0.04 -0.04 7.15 7.31 3bnjA1 TYR 96 HE2 0.39 0.00 -0.05 -0.04 6.85 7.15 3bnjA1 ASN 97 H -0.17 0.27 0.15 -0.55 8.53 8.23 3bnjA1 ASN 97 HA -0.22 -0.03 1.19 -0.75 4.76 4.95 3bnjA1 ASN 97 HB2 -0.12 0.11 0.00 -0.04 2.88 2.82 3bnjA1 ASN 97 HB3 -0.13 0.04 0.05 -0.04 2.79 2.71 3bnjA1 ASN 97 HD21 -0.06 -0.12 -0.04 -0.04 7.03 6.77 3bnjA1 ASN 97 HD22 -0.08 0.14 -0.05 -0.04 7.74 7.71 3bnjA1 ALA 98 H -0.20 0.46 0.31 -0.55 8.40 8.42 3bnjA1 ALA 98 HA -0.42 0.09 0.60 -0.75 4.34 3.85 3bnjA1 ALA 98 HB3 -0.24 -0.02 0.12 -0.04 1.41 1.23 3bnjA1 PRO 99 HA 0.01 0.07 0.46 -0.51 4.44 4.47 3bnjA1 PRO 99 HB2 0.05 0.04 -0.07 -0.04 2.28 2.27 3bnjA1 PRO 99 HB3 0.11 0.05 0.12 -0.04 2.02 2.25 3bnjA1 PRO 99 HG2 0.06 -0.03 0.07 -0.04 2.03 2.09 3bnjA1 PRO 99 HG3 0.21 0.04 0.12 -0.04 2.03 2.35 3bnjA1 PRO 99 HD2 -0.46 0.04 0.22 -0.04 3.68 3.44 3bnjA1 PRO 99 HD3 -0.53 0.14 0.26 -0.04 3.65 3.47 3bnjA1 ARG 100 H 0.04 0.14 0.12 -0.55 8.46 8.21 3bnjA1 ARG 100 HA -0.01 0.07 0.48 -0.75 4.34 4.13 3bnjA1 ARG 100 HB2 -0.04 0.11 0.13 -0.04 1.90 2.06 3bnjA1 ARG 100 HB3 -0.08 0.21 -0.06 -0.04 1.80 1.83 3bnjA1 ARG 100 HG2 -0.03 -0.06 -0.06 -0.04 1.67 1.48 3bnjA1 ARG 100 HG3 0.10 0.05 -0.07 -0.04 1.67 1.71 3bnjA1 ARG 100 HD2 -0.50 -0.04 -0.05 -0.04 3.22 2.59 3bnjA1 ARG 100 HD3 -0.22 0.08 -0.43 -0.04 3.22 2.61 3bnjA1 GLY 101 H 0.16 0.67 0.31 -0.55 8.43 9.03 3bnjA1 GLY 101 HA2 -0.01 0.06 0.34 -0.51 4.01 3.89 3bnjA1 GLY 101 HA3 0.10 0.28 0.48 -0.51 4.01 4.36 3bnjA1 HIS 102 H -0.07 0.22 0.26 -0.55 8.41 8.27 3bnjA1 HIS 102 HA 0.03 0.08 0.48 -0.75 4.63 4.47 3bnjA1 HIS 102 HB2 -0.10 0.03 0.19 -0.04 3.26 3.34 3bnjA1 HIS 102 HB3 -0.02 0.04 0.06 -0.04 3.20 3.24 3bnjA1 HIS 102 HD2 0.08 0.03 0.06 -0.04 6.97 7.09 3bnjA1 HIS 102 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.73 3bnjA1 TYR 103 H -0.04 0.06 -0.37 -0.55 8.29 7.39 3bnjA1 TYR 103 HA -0.38 0.06 0.40 -0.75 4.56 3.88 3bnjA1 TYR 103 HB2 -0.48 -0.09 -0.13 -0.04 3.06 2.32 3bnjA1 TYR 103 HB3 -0.76 0.08 -0.25 -0.04 2.98 2.01 3bnjA1 TYR 103 HD2 -1.16 -0.02 -0.07 -0.04 7.15 5.86 3bnjA1 TYR 103 HE2 -0.21 -0.01 -0.05 -0.04 6.85 6.55 3bnjA1 TYR 104 H 0.12 0.62 -0.43 -0.55 8.29 8.05 3bnjA1 TYR 104 HA 0.03 0.18 0.77 -0.75 4.56 4.79 3bnjA1 TYR 104 HB2 0.06 0.10 0.00 -0.04 3.06 3.18 3bnjA1 TYR 104 HB3 0.06 -0.05 0.14 -0.04 2.98 3.08 3bnjA1 TYR 104 HD2 0.09 0.08 0.09 -0.04 7.15 7.36 3bnjA1 TYR 104 HE2 0.06 0.11 -0.12 -0.04 6.85 6.86 3bnjA1 ALA 105 H 0.08 0.57 -0.12 -0.55 8.40 8.38 3bnjA1 ALA 105 HA 0.13 0.03 0.20 -0.75 4.34 3.94 3bnjA1 ALA 105 HB3 0.09 0.00 0.23 -0.04 1.41 1.69 3bnjA1 LEU 106 H 0.09 0.13 -0.02 -0.55 8.37 8.02 3bnjA1 LEU 106 HA 0.28 0.08 0.40 -0.75 4.35 4.36 3bnjA1 LEU 106 HB2 0.13 0.07 0.02 -0.04 1.64 1.82 3bnjA1 LEU 106 HB3 0.12 -0.02 -0.05 -0.04 1.64 1.65 3bnjA1 LEU 106 HG 0.13 -0.04 -0.53 -0.04 1.64 1.16 3bnjA1 LEU 106 HD13 0.28 0.03 -0.20 -0.04 0.93 1.00 3bnjA1 LEU 106 HD23 0.41 0.05 -0.16 -0.04 0.89 1.15 3bnjA1 GLN 107 H 0.14 0.12 -0.25 -0.55 8.47 7.94 3bnjA1 GLN 107 HA 0.25 0.06 0.29 -0.75 4.36 4.20 3bnjA1 GLN 107 HB2 0.13 -0.02 0.06 -0.04 2.15 2.28 3bnjA1 GLN 107 HB3 0.20 0.12 0.10 -0.04 2.02 2.40 3bnjA1 GLN 107 HG2 0.18 0.11 -0.23 -0.04 2.40 2.42 3bnjA1 GLN 107 HG3 0.19 -0.05 -0.08 -0.04 2.39 2.41 3bnjA1 GLN 107 HE21 0.20 0.02 -0.06 -0.04 6.97 7.09 3bnjA1 GLN 107 HE22 0.22 -0.02 -0.04 -0.04 7.69 7.80 3bnjA1 ASP 108 H 0.16 0.70 -0.13 -0.55 8.40 8.58 3bnjA1 ASP 108 HA 0.08 -0.01 0.54 -0.75 4.63 4.49 3bnjA1 ASP 108 HB2 0.10 0.12 0.09 -0.04 2.71 2.98 3bnjA1 ASP 108 HB3 0.03 -0.10 0.01 -0.04 2.70 2.61 3bnjA1 ASN 109 H 0.15 0.53 -0.16 -0.55 8.53 8.51 3bnjA1 ASN 109 HA -0.05 -0.05 0.45 -0.75 4.76 4.36 3bnjA1 ASN 109 HB2 0.14 0.04 0.16 -0.04 2.88 3.18 3bnjA1 ASN 109 HB3 0.28 0.21 0.18 -0.04 2.79 3.43 3bnjA1 ASN 109 HD21 -0.19 0.04 -0.02 -0.04 7.03 6.81 3bnjA1 ASN 109 HD22 -0.08 -0.10 0.04 -0.04 7.74 7.56 3bnjA1 ILE 110 H 0.33 0.38 -0.25 -0.55 8.25 8.16 3bnjA1 ILE 110 HA 0.81 0.04 0.43 -0.75 4.18 4.70 3bnjA1 ILE 110 HB 0.40 0.09 0.13 -0.04 1.89 2.47 3bnjA1 ILE 110 HG12 0.97 -0.04 -0.04 -0.04 1.49 2.34 3bnjA1 ILE 110 HG13 0.68 0.11 -0.01 -0.04 1.21 1.95 3bnjA1 ILE 110 HG23 0.58 -0.03 -0.16 -0.04 0.93 1.29 3bnjA1 ILE 110 HD13 0.49 -0.02 -0.08 -0.04 0.88 1.23 3bnjA1 ASN 111 H 0.20 0.42 -0.13 -0.55 8.53 8.47 3bnjA1 ASN 111 HA 0.32 0.07 0.33 -0.75 4.76 4.73 3bnjA1 ASN 111 HB2 0.09 0.02 0.14 -0.04 2.88 3.08 3bnjA1 ASN 111 HB3 0.08 -0.21 -0.02 -0.04 2.79 2.59 3bnjA1 ASN 111 HD21 0.18 -0.06 -0.07 -0.04 7.03 7.04 3bnjA1 ASN 111 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 3bnjA1 THR 112 H 0.01 0.56 -0.16 -0.55 8.28 8.15 3bnjA1 THR 112 HA 0.03 -0.13 0.34 -0.75 4.39 3.88 3bnjA1 THR 112 HB -0.09 0.10 0.11 -0.04 4.32 4.40 3bnjA1 THR 112 HG23 -0.26 -0.00 0.02 -0.04 1.22 0.94 3bnjA1 LEU 113 H -0.06 0.03 0.15 -0.55 8.37 7.95 3bnjA1 LEU 113 HA -0.17 0.20 0.39 -0.75 4.35 4.01 3bnjA1 LEU 113 HB2 -0.20 -0.04 -0.08 -0.04 1.64 1.29 3bnjA1 LEU 113 HB3 -0.25 0.00 0.03 -0.04 1.64 1.38 3bnjA1 LEU 113 HG -0.14 -0.08 0.04 -0.04 1.64 1.42 3bnjA1 LEU 113 HD13 -0.11 0.02 -0.06 -0.04 0.93 0.74 3bnjA1 LEU 113 HD23 -0.51 0.04 -0.12 -0.04 0.89 0.25 3bnjA1 ARG 114 H -0.28 -0.01 -0.44 -0.55 8.46 7.17 3bnjA1 ARG 114 HA -0.39 0.05 0.31 -0.75 4.34 3.56 3bnjA1 ARG 114 HB2 -0.41 0.03 -0.01 -0.04 1.90 1.47 3bnjA1 ARG 114 HB3 -0.45 0.00 -0.01 -0.04 1.80 1.30 3bnjA1 ARG 114 HG2 -0.44 0.09 -0.07 -0.04 1.67 1.20 3bnjA1 ARG 114 HG3 -0.40 -0.07 0.03 -0.04 1.67 1.19 3bnjA1 ARG 114 HD2 -0.87 -0.11 -0.19 -0.04 3.22 2.01 3bnjA1 ARG 114 HD3 -1.10 0.14 -0.06 -0.04 3.22 2.17 3bnjA1 THR 115 H -0.44 0.33 -0.30 -0.55 8.28 7.32 3bnjA1 THR 115 HA -0.63 -0.00 0.63 -0.75 4.39 3.63 3bnjA1 THR 115 HB -2.14 -0.09 0.08 -0.04 4.32 2.13 3bnjA1 THR 115 HG23 -1.38 -0.04 -0.02 -0.04 1.22 -0.26 3bnjA1 GLY 116 H -0.31 0.27 -0.46 -0.55 8.43 7.38 3bnjA1 GLY 116 HA2 -0.17 0.02 0.31 -0.51 4.01 3.66 3bnjA1 GLY 116 HA3 -0.19 -0.10 0.24 -0.51 4.01 3.46 3bnjA1 ALA 117 H -0.10 0.05 0.06 -0.55 8.40 7.86 3bnjA1 ALA 117 HA -0.49 0.27 0.91 -0.75 4.34 4.28 3bnjA1 ALA 117 HB3 0.03 -0.01 -0.12 -0.04 1.41 1.27 3bnjA1 PRO 118 HA 0.06 -0.11 0.38 -0.51 4.44 4.25 3bnjA1 PRO 118 HB2 0.24 0.00 -0.11 -0.04 2.28 2.38 3bnjA1 PRO 118 HB3 0.21 0.17 -0.10 -0.04 2.02 2.26 3bnjA1 PRO 118 HG2 0.29 0.02 -0.01 -0.04 2.03 2.29 3bnjA1 PRO 118 HG3 0.36 0.07 0.06 -0.04 2.03 2.47 3bnjA1 PRO 118 HD2 -1.34 0.15 0.13 -0.04 3.68 2.58 3bnjA1 PRO 118 HD3 -0.26 0.33 -0.28 -0.04 3.65 3.39 3bnjA1 VAL 119 H 0.09 -0.00 0.20 -0.55 8.24 7.98 3bnjA1 VAL 119 HA 0.10 0.23 0.88 -0.75 4.13 4.58 3bnjA1 VAL 119 HB 0.05 0.00 0.13 -0.04 2.12 2.27 3bnjA1 VAL 119 HG13 0.05 0.03 -0.04 -0.04 0.97 0.98 3bnjA1 VAL 119 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.92 3bnjA1 ASP 120 H 0.14 0.12 0.16 -0.55 8.40 8.27 3bnjA1 ASP 120 HA 0.17 0.20 0.45 -0.75 4.63 4.69 3bnjA1 ASP 120 HB2 0.09 -0.05 0.17 -0.04 2.71 2.87 3bnjA1 ASP 120 HB3 0.08 0.22 -0.08 -0.04 2.70 2.88 3bnjA1 GLY 121 H 0.12 0.21 0.10 -0.55 8.43 8.31 3bnjA1 GLY 121 HA2 0.14 0.16 0.03 -0.51 4.01 3.83 3bnjA1 GLY 121 HA3 0.05 0.10 0.25 -0.51 4.01 3.91 3bnjA1 LYS 122 H 0.08 -0.02 -0.50 -0.55 8.42 7.43 3bnjA1 LYS 122 HA 0.05 0.19 0.82 -0.75 4.32 4.62 3bnjA1 LYS 122 HB2 0.04 -0.03 -0.02 -0.04 1.87 1.82 3bnjA1 LYS 122 HB3 0.03 0.05 0.13 -0.04 1.79 1.97 3bnjA1 LYS 122 HG2 0.03 -0.13 -0.21 -0.04 1.46 1.11 3bnjA1 LYS 122 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 3bnjA1 LYS 122 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 3bnjA1 LYS 122 HD3 0.01 0.07 -0.07 -0.04 1.68 1.65 3bnjA1 LYS 122 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 3bnjA1 LYS 122 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 3bnjA1 THR 123 H 0.11 0.22 -0.12 -0.55 8.28 7.95 3bnjA1 THR 123 HA 0.06 0.33 0.97 -0.75 4.39 5.00 3bnjA1 THR 123 HB 0.06 -0.04 0.20 -0.04 4.32 4.50 3bnjA1 THR 123 HG23 0.05 0.02 -0.12 -0.04 1.22 1.13 3bnjA1 GLY 124 H 0.05 0.08 0.09 -0.55 8.43 8.10 3bnjA1 GLY 124 HA2 0.01 0.01 0.30 -0.51 4.01 3.81 3bnjA1 GLY 124 HA3 0.10 0.18 0.76 -0.51 4.01 4.55 3bnjA1 PRO 125 HA -0.02 0.08 0.39 -0.51 4.44 4.39 3bnjA1 PRO 125 HB2 -0.14 0.06 0.00 -0.04 2.28 2.16 3bnjA1 PRO 125 HB3 -0.09 -0.03 0.08 -0.04 2.02 1.93 3bnjA1 PRO 125 HG2 -0.23 0.16 0.00 -0.04 2.03 1.92 3bnjA1 PRO 125 HG3 -0.19 0.01 -0.09 -0.04 2.03 1.72 3bnjA1 PRO 125 HD2 -0.11 0.42 0.09 -0.04 3.68 4.03 3bnjA1 PRO 125 HD3 -0.07 -0.04 0.10 -0.04 3.65 3.60 3bnjA1 LEU 126 H -0.06 0.12 -0.10 -0.55 8.37 7.78 3bnjA1 LEU 126 HA -0.01 0.24 0.71 -0.75 4.35 4.54 3bnjA1 LEU 126 HB2 -0.31 -0.02 0.06 -0.04 1.64 1.33 3bnjA1 LEU 126 HB3 -0.11 0.01 0.08 -0.04 1.64 1.58 3bnjA1 LEU 126 HG -0.26 0.08 -0.02 -0.04 1.64 1.39 3bnjA1 LEU 126 HD13 -0.34 -0.03 -0.16 -0.04 0.93 0.35 3bnjA1 LEU 126 HD23 -0.12 0.03 -0.16 -0.04 0.89 0.60 3bnjA1 PRO 127 HA 0.08 0.15 0.74 -0.51 4.44 4.90 3bnjA1 PRO 127 HB2 -0.09 -0.00 0.14 -0.04 2.28 2.28 3bnjA1 PRO 127 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 3bnjA1 PRO 127 HG2 -0.25 -0.10 -0.00 -0.04 2.03 1.63 3bnjA1 PRO 127 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 3bnjA1 PRO 127 HD2 0.13 0.07 0.18 -0.04 3.68 4.01 3bnjA1 PRO 127 HD3 0.11 0.25 0.23 -0.04 3.65 4.20 3bnjA1 SER 128 H 0.04 0.68 0.01 -0.55 8.46 8.65 3bnjA1 SER 128 HA 0.31 0.02 0.16 -0.75 4.49 4.22 3bnjA1 SER 128 HB2 0.13 -0.03 0.01 -0.04 3.95 4.02 3bnjA1 SER 128 HB3 0.08 0.11 -0.28 -0.04 3.93 3.80 3bnjA1 ALA 129 H -0.12 0.13 -0.34 -0.55 8.40 7.52 3bnjA1 ALA 129 HA 0.17 0.03 0.36 -0.75 4.34 4.15 3bnjA1 ALA 129 HB3 -0.61 0.06 0.05 -0.04 1.41 0.87 3bnjA1 CYS 130 H 0.03 0.51 -0.48 -0.55 8.50 8.02 3bnjA1 CYS 130 HA 0.12 0.04 0.42 -0.75 4.58 4.41 3bnjA1 CYS 130 HB2 -0.20 0.12 0.01 -0.04 2.97 2.87 3bnjA1 CYS 130 HB3 -0.31 -0.01 0.02 -0.04 2.97 2.64 3bnjA1 TRP 131 H 0.33 0.56 -0.26 -0.55 7.97 8.04 3bnjA1 TRP 131 HA 0.27 0.14 0.62 -0.75 4.62 4.89 3bnjA1 TRP 131 HB2 0.24 0.09 -0.00 -0.04 3.23 3.52 3bnjA1 TRP 131 HB3 0.11 -0.13 0.00 -0.04 3.23 3.17 3bnjA1 TRP 131 HD1 0.15 0.18 0.14 -0.04 7.22 7.65 3bnjA1 TRP 131 HE1 -0.32 0.39 0.17 -0.04 10.20 10.39 3bnjA1 TRP 131 HE3 0.16 -0.09 -0.04 -0.04 7.59 7.58 3bnjA1 TRP 131 HZ2 -1.54 -0.03 -0.22 -0.04 7.44 5.62 3bnjA1 TRP 131 HZ3 0.16 0.01 -0.06 -0.04 7.13 7.19 3bnjA1 TRP 131 HH2 -0.47 -0.00 -0.08 -0.04 7.19 6.59 3bnjA1 THR 132 H 0.29 0.55 -0.31 -0.55 8.28 8.26 3bnjA1 THR 132 HA 0.23 -0.04 0.07 -0.75 4.39 3.89 3bnjA1 THR 132 HB 0.14 0.06 0.10 -0.04 4.32 4.58 3bnjA1 THR 132 HG23 0.30 -0.03 -0.05 -0.04 1.22 1.40 3bnjA1 CYS 133 H 0.11 0.20 -0.29 -0.55 8.50 7.98 3bnjA1 CYS 133 HA 0.03 0.15 0.80 -0.75 4.58 4.81 3bnjA1 CYS 133 HB2 -0.01 0.04 0.07 -0.04 2.97 3.04 3bnjA1 CYS 133 HB3 -0.05 -0.05 0.19 -0.04 2.97 3.02 3bnjA1 LYS 134 H 0.13 0.48 -0.16 -0.55 8.42 8.31 3bnjA1 LYS 134 HA 0.07 0.16 0.98 -0.75 4.32 4.77 3bnjA1 LYS 134 HB2 0.33 0.15 0.02 -0.04 1.87 2.32 3bnjA1 LYS 134 HB3 0.22 -0.11 -0.07 -0.04 1.79 1.79 3bnjA1 LYS 134 HG2 0.15 -0.13 -0.34 -0.04 1.46 1.09 3bnjA1 LYS 134 HG3 0.19 0.09 -0.02 -0.04 1.46 1.67 3bnjA1 LYS 134 HD2 0.12 0.10 -0.09 -0.04 1.69 1.78 3bnjA1 LYS 134 HD3 0.07 0.09 -0.15 -0.04 1.68 1.65 3bnjA1 LYS 134 HE2 0.06 0.04 -0.02 -0.04 2.99 3.02 3bnjA1 LYS 134 HE3 0.07 -0.05 -0.03 -0.04 2.99 2.93 3bnjA1 SER 135 H 0.05 0.25 0.02 -0.55 8.46 8.24 3bnjA1 SER 135 HA 0.05 0.18 0.75 -0.75 4.49 4.72 3bnjA1 SER 135 HB2 0.11 0.20 -0.35 -0.04 3.95 3.87 3bnjA1 SER 135 HB3 0.05 -0.01 -0.06 -0.04 3.93 3.87 3bnjA1 PRO 136 HA 0.01 0.16 0.55 -0.51 4.44 4.66 3bnjA1 PRO 136 HB2 0.14 0.04 0.08 -0.04 2.28 2.50 3bnjA1 PRO 136 HB3 0.05 -0.18 0.05 -0.04 2.02 1.89 3bnjA1 PRO 136 HG2 0.03 0.11 0.09 -0.04 2.03 2.22 3bnjA1 PRO 136 HG3 0.05 0.02 0.10 -0.04 2.03 2.16 3bnjA1 PRO 136 HD2 0.05 0.29 -0.22 -0.04 3.68 3.76 3bnjA1 PRO 136 HD3 0.07 0.09 -0.38 -0.04 3.65 3.39 3bnjA1 ASP 137 H -0.05 0.17 -0.24 -0.55 8.40 7.74 3bnjA1 ASP 137 HA -0.09 0.06 0.52 -0.75 4.63 4.38 3bnjA1 ASP 137 HB2 -0.18 -0.04 0.09 -0.04 2.71 2.54 3bnjA1 ASP 137 HB3 -0.23 0.10 0.03 -0.04 2.70 2.55 3bnjA1 VAL 138 H -0.12 0.31 -0.50 -0.55 8.24 7.38 3bnjA1 VAL 138 HA -0.45 0.04 0.43 -0.75 4.13 3.40 3bnjA1 VAL 138 HB -0.14 0.24 0.17 -0.04 2.12 2.34 3bnjA1 VAL 138 HG13 -0.53 0.00 -0.08 -0.04 0.97 0.32 3bnjA1 VAL 138 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.72 3bnjA1 PRO 139 HA -0.24 0.05 0.54 -0.51 4.44 4.28 3bnjA1 PRO 139 HB2 -0.19 0.02 -0.01 -0.04 2.28 2.06 3bnjA1 PRO 139 HB3 -0.25 0.15 0.15 -0.04 2.02 2.02 3bnjA1 PRO 139 HG2 -0.02 0.13 0.05 -0.04 2.03 2.15 3bnjA1 PRO 139 HG3 -0.25 0.08 0.06 -0.04 2.03 1.88 3bnjA1 PRO 139 HD2 -0.09 -0.01 0.02 -0.04 3.68 3.56 3bnjA1 PRO 139 HD3 -0.17 0.16 0.11 -0.04 3.65 3.71 3bnjA1 ARG 140 H 0.02 0.35 -0.38 -0.55 8.46 7.89 3bnjA1 ARG 140 HA 0.04 0.03 0.38 -0.75 4.34 4.03 3bnjA1 ARG 140 HB2 -0.03 -0.01 0.10 -0.04 1.90 1.92 3bnjA1 ARG 140 HB3 -0.10 0.15 0.15 -0.04 1.80 1.95 3bnjA1 ARG 140 HG2 -0.10 0.02 -0.23 -0.04 1.67 1.31 3bnjA1 ARG 140 HG3 -0.09 -0.04 0.02 -0.04 1.67 1.52 3bnjA1 ARG 140 HD2 -0.10 0.02 -0.01 -0.04 3.22 3.09 3bnjA1 ARG 140 HD3 -0.12 -0.13 0.00 -0.04 3.22 2.94 3bnjA1 ILE 141 H -0.25 0.62 -0.13 -0.55 8.25 7.94 3bnjA1 ILE 141 HA -0.17 0.00 0.45 -0.75 4.18 3.71 3bnjA1 ILE 141 HB -0.49 0.09 0.16 -0.04 1.89 1.61 3bnjA1 ILE 141 HG12 -0.29 0.00 0.05 -0.04 1.49 1.21 3bnjA1 ILE 141 HG13 -0.54 0.00 -0.07 -0.04 1.21 0.56 3bnjA1 ILE 141 HG23 -0.44 0.00 -0.10 -0.04 0.93 0.36 3bnjA1 ILE 141 HD13 -0.18 -0.01 -0.04 -0.04 0.88 0.61 3bnjA1 ILE 142 H -0.38 0.77 -0.00 -0.55 8.25 8.08 3bnjA1 ILE 142 HA -0.20 0.06 0.29 -0.75 4.18 3.57 3bnjA1 ILE 142 HB -0.28 0.12 0.15 -0.04 1.89 1.84 3bnjA1 ILE 142 HG12 -0.47 -0.05 -0.02 -0.04 1.49 0.91 3bnjA1 ILE 142 HG13 -0.93 0.10 0.02 -0.04 1.21 0.36 3bnjA1 ILE 142 HG23 -0.16 -0.04 -0.16 -0.04 0.93 0.54 3bnjA1 ILE 142 HD13 -0.45 -0.01 -0.03 -0.04 0.88 0.34 3bnjA1 GLU 143 H -0.12 0.69 -0.20 -0.55 8.60 8.43 3bnjA1 GLU 143 HA -0.06 -0.01 0.38 -0.75 4.29 3.83 3bnjA1 GLU 143 HB2 -0.02 0.13 0.13 -0.04 2.09 2.29 3bnjA1 GLU 143 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.95 3bnjA1 GLU 143 HG2 -0.04 -0.06 0.04 -0.04 2.34 2.23 3bnjA1 GLU 143 HG3 -0.08 -0.02 0.06 -0.04 2.34 2.25 3bnjA1 GLN 144 H -0.08 0.14 -0.60 -0.55 8.47 7.38 3bnjA1 GLN 144 HA -0.03 0.13 0.79 -0.75 4.36 4.50 3bnjA1 GLN 144 HB2 -0.05 0.06 0.06 -0.04 2.15 2.17 3bnjA1 GLN 144 HB3 -0.06 -0.03 0.16 -0.04 2.02 2.05 3bnjA1 GLN 144 HG2 -0.01 0.00 -0.12 -0.04 2.40 2.23 3bnjA1 GLN 144 HG3 -0.03 -0.03 0.02 -0.04 2.39 2.31 3bnjA1 GLN 144 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 3bnjA1 GLN 144 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.58 3bnjA1 ASP 145 H -0.05 0.89 0.26 -0.55 8.40 8.96 3bnjA1 ASP 145 HA 0.04 0.07 0.62 -0.75 4.63 4.61 3bnjA1 ASP 145 HB2 0.02 0.11 0.06 -0.04 2.71 2.86 3bnjA1 ASP 145 HB3 0.10 -0.11 -0.04 -0.04 2.70 2.61 3bnjA1 GLY 146 H -0.05 0.36 -0.11 -0.55 8.43 8.09 3bnjA1 GLY 146 HA2 -0.06 0.12 0.39 -0.51 4.01 3.95 3bnjA1 GLY 146 HA3 -0.05 0.07 0.74 -0.51 4.01 4.26 3bnjA1 GLU 147 H -0.09 0.18 0.14 -0.55 8.60 8.28 3bnjA1 GLU 147 HA -0.11 0.08 0.39 -0.75 4.29 3.89 3bnjA1 GLU 147 HB2 -0.04 0.04 0.14 -0.04 2.09 2.18 3bnjA1 GLU 147 HB3 -0.04 -0.01 0.14 -0.04 1.99 2.03 3bnjA1 GLU 147 HG2 0.29 0.03 -0.22 -0.04 2.34 2.39 3bnjA1 GLU 147 HG3 0.21 -0.00 0.04 -0.04 2.34 2.55 3bnjA1 LEU 148 H -0.31 0.10 -0.11 -0.55 8.37 7.51 3bnjA1 LEU 148 HA -0.33 0.09 0.24 -0.75 4.35 3.60 3bnjA1 LEU 148 HB2 -1.26 -0.02 0.01 -0.04 1.64 0.33 3bnjA1 LEU 148 HB3 -2.83 0.06 -0.15 -0.04 1.64 -1.32 3bnjA1 LEU 148 HG -0.33 -0.09 -0.04 -0.04 1.64 1.14 3bnjA1 LEU 148 HD13 -0.23 0.01 -0.04 -0.04 0.93 0.63 3bnjA1 LEU 148 HD23 -0.41 0.02 -0.12 -0.04 0.89 0.34 3bnjA1 GLU 149 H -0.37 0.10 -0.33 -0.55 8.60 7.46 3bnjA1 GLU 149 HA 0.38 0.03 0.36 -0.75 4.29 4.31 3bnjA1 GLU 149 HB2 0.28 -0.05 0.06 -0.04 2.09 2.33 3bnjA1 GLU 149 HB3 0.09 0.14 -0.11 -0.04 1.99 2.07 3bnjA1 GLU 149 HG2 0.18 0.01 0.01 -0.04 2.34 2.50 3bnjA1 GLU 149 HG3 0.21 0.03 -0.22 -0.04 2.34 2.31 3bnjA1 TYR 150 H 0.03 0.48 -0.31 -0.55 8.29 7.94 3bnjA1 TYR 150 HA 0.09 0.02 0.30 -0.75 4.56 4.22 3bnjA1 TYR 150 HB2 -0.26 -0.06 -0.07 -0.04 3.06 2.62 3bnjA1 TYR 150 HB3 -0.40 0.07 0.12 -0.04 2.98 2.73 3bnjA1 TYR 150 HD2 -1.11 -0.00 -0.06 -0.04 7.15 5.94 3bnjA1 TYR 150 HE2 -0.47 -0.03 -0.06 -0.04 6.85 6.25 3bnjA1 PHE 151 H -0.05 0.43 -0.35 -0.55 8.34 7.82 3bnjA1 PHE 151 HA -0.35 0.03 0.43 -0.75 4.62 3.97 3bnjA1 PHE 151 HB2 -0.14 0.07 0.03 -0.04 3.15 3.07 3bnjA1 PHE 151 HB3 -0.13 -0.11 -0.06 -0.04 3.06 2.72 3bnjA1 PHE 151 HD2 -0.16 0.02 -0.04 -0.04 7.28 7.06 3bnjA1 PHE 151 HE2 0.07 -0.01 0.06 -0.04 7.38 7.45 3bnjA1 PHE 151 HZ 0.19 0.00 0.07 -0.04 7.32 7.54 3bnjA1 THR 152 H 0.10 0.54 -0.60 -0.55 8.28 7.76 3bnjA1 THR 152 HA 0.17 0.11 1.04 -0.75 4.39 4.96 3bnjA1 THR 152 HB 0.31 0.09 0.14 -0.04 4.32 4.82 3bnjA1 THR 152 HG23 0.20 0.02 -0.05 -0.04 1.22 1.35 3bnjA1 GLY 153 H 0.08 0.16 0.24 -0.55 8.43 8.37 3bnjA1 GLY 153 HA2 0.04 0.00 0.36 -0.51 4.01 3.90 3bnjA1 GLY 153 HA3 -0.01 0.20 0.70 -0.51 4.01 4.39 3bnjA1 LYS 154 H 0.02 0.18 0.22 -0.55 8.42 8.28 3bnjA1 LYS 154 HA 0.10 0.13 0.51 -0.75 4.32 4.30 3bnjA1 LYS 154 HB2 0.08 0.11 0.10 -0.04 1.87 2.12 3bnjA1 LYS 154 HB3 0.16 0.04 0.03 -0.04 1.79 1.98 3bnjA1 LYS 154 HG2 0.06 -0.12 -0.04 -0.04 1.46 1.31 3bnjA1 LYS 154 HG3 0.08 -0.05 -0.46 -0.04 1.46 0.99 3bnjA1 LYS 154 HD2 0.09 0.19 -0.30 -0.04 1.69 1.63 3bnjA1 LYS 154 HD3 0.08 -0.07 -0.23 -0.04 1.68 1.42 3bnjA1 LYS 154 HE2 0.05 -0.11 -0.10 -0.04 2.99 2.79 3bnjA1 LYS 154 HE3 0.05 0.01 -0.12 -0.04 2.99 2.89 3bnjA1 TRP 155 H 0.27 0.77 0.15 -0.55 7.97 8.62 3bnjA1 TRP 155 HA 0.07 0.01 0.28 -0.75 4.62 4.23 3bnjA1 TRP 155 HB2 -0.20 0.13 -0.22 -0.04 3.23 2.91 3bnjA1 TRP 155 HB3 -0.08 0.03 0.04 -0.04 3.23 3.17 3bnjA1 TRP 155 HD1 -1.33 -0.10 -0.15 -0.04 7.22 5.60 3bnjA1 TRP 155 HE1 -1.94 -0.00 -0.22 -0.04 10.20 7.99 3bnjA1 TRP 155 HE3 0.03 -0.04 -0.06 -0.04 7.59 7.48 3bnjA1 TRP 155 HZ2 -0.09 -0.04 -0.30 -0.04 7.44 6.96 3bnjA1 TRP 155 HZ3 -0.18 0.04 -0.07 -0.04 7.13 6.88 3bnjA1 TRP 155 HH2 0.43 0.04 -0.00 -0.04 7.19 7.61 3bnjA1 ALA 156 H 0.33 0.23 -0.21 -0.55 8.40 8.20 3bnjA1 ALA 156 HA -0.00 0.04 0.17 -0.75 4.34 3.80 3bnjA1 ALA 156 HB3 0.37 0.00 0.03 -0.04 1.41 1.77 3bnjA1 LYS 157 H 0.02 0.40 -0.59 -0.55 8.42 7.68 3bnjA1 LYS 157 HA -0.15 -0.06 0.46 -0.75 4.32 3.81 3bnjA1 LYS 157 HB2 -0.17 -0.08 0.22 -0.04 1.87 1.80 3bnjA1 LYS 157 HB3 -0.38 0.16 0.10 -0.04 1.79 1.63 3bnjA1 LYS 157 HG2 -0.97 -0.07 -0.16 -0.04 1.46 0.22 3bnjA1 LYS 157 HG3 -0.32 -0.09 0.08 -0.04 1.46 1.09 3bnjA1 LYS 157 HD2 -0.23 -0.04 0.16 -0.04 1.69 1.55 3bnjA1 LYS 157 HD3 -0.76 0.07 0.03 -0.04 1.68 0.98 3bnjA1 LYS 157 HE2 -0.41 -0.12 -0.03 -0.04 2.99 2.40 3bnjA1 LYS 157 HE3 -0.14 -0.12 0.01 -0.04 2.99 2.69 3bnjA1 TYR 158 H -0.09 0.49 -0.24 -0.55 8.29 7.89 3bnjA1 TYR 158 HA -0.39 0.17 0.81 -0.75 4.56 4.40 3bnjA1 TYR 158 HB2 -0.73 0.14 0.07 -0.04 3.06 2.50 3bnjA1 TYR 158 HB3 -0.78 -0.17 0.15 -0.04 2.98 2.14 3bnjA1 TYR 158 HD2 -0.11 0.00 -0.01 -0.04 7.15 6.99 3bnjA1 TYR 158 HE2 -0.12 0.17 0.02 -0.04 6.85 6.88 3bnjA1 GLY 159 H -0.83 0.49 -0.29 -0.55 8.43 7.26 3bnjA1 GLY 159 HA2 -1.50 0.10 0.22 -0.51 4.01 2.32 3bnjA1 GLY 159 HA3 -3.72 0.06 0.24 -0.51 4.01 0.08 3bnjA1 ASP 160 H -0.65 0.13 -0.34 -0.55 8.40 6.99 3bnjA1 ASP 160 HA -0.23 0.28 0.86 -0.75 4.63 4.79 3bnjA1 ASP 160 HB2 -0.03 0.02 0.15 -0.04 2.71 2.81 3bnjA1 ASP 160 HB3 -0.06 -0.05 -0.01 -0.04 2.70 2.54 3bnjA1 GLU 161 H -0.47 0.45 -0.32 -0.55 8.60 7.72 3bnjA1 GLU 161 HA -0.19 0.18 0.89 -0.75 4.29 4.43 3bnjA1 GLU 161 HB2 -0.18 0.03 0.06 -0.04 2.09 1.96 3bnjA1 GLU 161 HB3 -0.21 -0.06 -0.04 -0.04 1.99 1.64 3bnjA1 GLU 161 HG2 -0.12 -0.05 -0.31 -0.04 2.34 1.82 3bnjA1 GLU 161 HG3 -0.02 0.01 -0.06 -0.04 2.34 2.23 3bnjA1 ILE 162 H -0.73 0.64 0.05 -0.55 8.25 7.66 3bnjA1 ILE 162 HA -0.37 -0.06 0.72 -0.75 4.18 3.71 3bnjA1 ILE 162 HB -1.87 0.11 0.10 -0.04 1.89 0.18 3bnjA1 ILE 162 HG12 -0.47 -0.06 -0.27 -0.04 1.49 0.65 3bnjA1 ILE 162 HG13 -0.69 -0.02 -0.14 -0.04 1.21 0.32 3bnjA1 ILE 162 HG23 -0.23 -0.03 -0.12 -0.04 0.93 0.51 3bnjA1 ILE 162 HD13 -0.61 0.01 -0.09 -0.04 0.88 0.15 3bnjA1 VAL 163 H -0.17 0.00 0.11 -0.55 8.24 7.64 3bnjA1 VAL 163 HA -0.05 0.26 0.75 -0.75 4.13 4.33 3bnjA1 VAL 163 HB -0.02 -0.05 -0.10 -0.04 2.12 1.90 3bnjA1 VAL 163 HG13 -0.14 -0.01 -0.57 -0.04 0.97 0.21 3bnjA1 VAL 163 HG23 -0.08 0.04 -0.37 -0.04 0.95 0.49 3bnjA1 ASN 164 H -0.05 -0.09 0.16 -0.55 8.53 8.00 3bnjA1 ASN 164 HA 0.03 0.16 0.94 -0.75 4.76 5.14 3bnjA1 ASN 164 HB2 0.01 -0.14 0.15 -0.04 2.88 2.85 3bnjA1 ASN 164 HB3 0.07 0.07 0.16 -0.04 2.79 3.06 3bnjA1 ASN 164 HD21 -0.02 0.59 0.09 -0.04 7.03 7.64 3bnjA1 ASN 164 HD22 -0.04 -0.16 0.02 -0.04 7.74 7.52 3bnjA1 THR 165 H 0.05 0.12 0.20 -0.55 8.28 8.11 3bnjA1 THR 165 HA 0.07 0.38 1.01 -0.75 4.39 5.10 3bnjA1 THR 165 HB -0.04 -0.01 0.12 -0.04 4.32 4.35 3bnjA1 THR 165 HG23 -0.15 0.06 0.03 -0.04 1.22 1.12 3bnjA1 ILE 166 H 0.05 0.24 0.14 -0.55 8.25 8.13 3bnjA1 ILE 166 HA 0.04 -0.10 0.20 -0.75 4.18 3.56 3bnjA1 ILE 166 HB -0.03 -0.02 0.10 -0.04 1.89 1.90 3bnjA1 ILE 166 HG12 -0.09 0.00 -0.13 -0.04 1.49 1.23 3bnjA1 ILE 166 HG13 -0.01 0.05 0.11 -0.04 1.21 1.32 3bnjA1 ILE 166 HG23 -0.24 -0.00 -0.14 -0.04 0.93 0.51 3bnjA1 ILE 166 HD13 -0.26 0.01 0.12 -0.04 0.88 0.71 3bnjA1 GLY 167 H 0.05 0.06 0.16 -0.55 8.43 8.15 3bnjA1 GLY 167 HA2 0.23 0.27 0.95 -0.51 4.01 4.95 3bnjA1 GLY 167 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 3bnjA1 CYS 168 H -0.81 0.17 0.18 -0.55 8.50 7.50 3bnjA1 CYS 168 HA -0.46 0.10 0.31 -0.75 4.58 3.77 3bnjA1 CYS 168 HB2 -2.65 0.07 0.02 -0.04 2.97 0.37 3bnjA1 CYS 168 HB3 -1.77 0.05 0.03 -0.04 2.97 1.24 3bnjA1 TYR 169 H -0.28 0.10 -0.28 -0.55 8.29 7.28 3bnjA1 TYR 169 HA -0.03 0.21 0.35 -0.75 4.56 4.34 3bnjA1 TYR 169 HB2 0.18 0.23 -0.02 -0.04 3.06 3.40 3bnjA1 TYR 169 HB3 -0.02 -0.04 -0.02 -0.04 2.98 2.85 3bnjA1 TYR 169 HD2 0.24 0.09 -0.03 -0.04 7.15 7.42 3bnjA1 TYR 169 HE2 0.03 -0.09 -0.07 -0.04 6.85 6.68 3bnjA1 ASN 170 H -0.11 0.38 -0.32 -0.55 8.53 7.93 3bnjA1 ASN 170 HA -0.20 0.08 0.71 -0.75 4.76 4.60 3bnjA1 ASN 170 HB2 -0.08 0.16 0.08 -0.04 2.88 2.99 3bnjA1 ASN 170 HB3 -0.12 0.02 0.02 -0.04 2.79 2.68 3bnjA1 ASN 170 HD21 -0.06 0.26 -0.26 -0.04 7.03 6.94 3bnjA1 ASN 170 HD22 -0.12 0.02 0.04 -0.04 7.74 7.65 3bnjA1 CYS 171 H -0.21 0.37 -0.18 -0.55 8.50 7.93 3bnjA1 CYS 171 HA -0.26 0.34 1.12 -0.75 4.58 5.03 3bnjA1 CYS 171 HB2 -0.32 0.04 -0.03 -0.04 2.97 2.62 3bnjA1 CYS 171 HB3 -0.36 -0.08 0.05 -0.04 2.97 2.54 3bnjA1 HIS 172 H -0.13 0.31 0.16 -0.55 8.41 8.20 3bnjA1 HIS 172 HA 0.04 0.33 0.89 -0.75 4.63 5.13 3bnjA1 HIS 172 HB2 -0.24 -0.01 -0.07 -0.04 3.26 2.90 3bnjA1 HIS 172 HB3 0.28 0.01 -0.17 -0.04 3.20 3.28 3bnjA1 HIS 172 HD2 -0.27 -0.06 -0.01 -0.04 6.97 6.59 3bnjA1 HIS 172 HE1 0.09 -0.04 -0.06 -0.04 7.75 7.70 3bnjA1 ASP 173 H 0.22 0.66 0.01 -0.55 8.40 8.75 3bnjA1 ASP 173 HA 0.15 0.12 0.58 -0.75 4.63 4.74 3bnjA1 ASP 173 HB2 0.09 0.20 0.02 -0.04 2.71 2.98 3bnjA1 ASP 173 HB3 0.16 -0.23 0.13 -0.04 2.70 2.72 3bnjA1 ASP 174 H 0.29 0.21 0.12 -0.55 8.40 8.47 3bnjA1 ASP 174 HA -0.09 0.19 0.35 -0.75 4.63 4.32 3bnjA1 ASP 174 HB2 -0.40 -0.01 0.15 -0.04 2.71 2.41 3bnjA1 ASP 174 HB3 0.31 0.08 0.06 -0.04 2.70 3.11 3bnjA1 LYS 175 H 0.11 -0.08 -0.35 -0.55 8.42 7.54 3bnjA1 LYS 175 HA 0.01 0.39 0.87 -0.75 4.32 4.83 3bnjA1 LYS 175 HB2 0.02 -0.11 0.05 -0.04 1.87 1.79 3bnjA1 LYS 175 HB3 -0.04 0.19 0.00 -0.04 1.79 1.91 3bnjA1 LYS 175 HG2 -0.03 -0.00 -0.45 -0.04 1.46 0.93 3bnjA1 LYS 175 HG3 0.01 -0.16 -0.26 -0.04 1.46 1.01 3bnjA1 LYS 175 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.54 3bnjA1 LYS 175 HD3 -0.02 0.10 -0.02 -0.04 1.68 1.71 3bnjA1 LYS 175 HE2 -0.02 0.08 -0.15 -0.04 2.99 2.86 3bnjA1 LYS 175 HE3 -0.01 -0.05 -0.13 -0.04 2.99 2.76 3bnjA1 SER 176 H 0.09 -0.05 -0.02 -0.55 8.46 7.92 3bnjA1 SER 176 HA -0.04 0.21 0.64 -0.75 4.49 4.55 3bnjA1 SER 176 HB2 0.04 0.09 0.10 -0.04 3.95 4.14 3bnjA1 SER 176 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 3bnjA1 ALA 177 H 0.26 0.28 -0.15 -0.55 8.40 8.24 3bnjA1 ALA 177 HA 0.37 0.18 0.27 -0.75 4.34 4.41 3bnjA1 ALA 177 HB3 0.18 0.04 0.02 -0.04 1.41 1.60 3bnjA1 GLU 178 H 0.16 -0.11 -0.54 -0.55 8.60 7.57 3bnjA1 GLU 178 HA 0.21 0.10 0.43 -0.75 4.29 4.27 3bnjA1 GLU 178 HB2 0.16 0.05 0.08 -0.04 2.09 2.33 3bnjA1 GLU 178 HB3 0.12 0.03 0.03 -0.04 1.99 2.12 3bnjA1 GLU 178 HG2 0.12 -0.24 -0.03 -0.04 2.34 2.14 3bnjA1 GLU 178 HG3 0.13 0.25 -0.31 -0.04 2.34 2.38 3bnjA1 LEU 179 H 0.23 0.06 0.16 -0.55 8.37 8.27 3bnjA1 LEU 179 HA -0.06 0.37 0.68 -0.75 4.35 4.58 3bnjA1 LEU 179 HB2 0.20 -0.07 0.08 -0.04 1.64 1.80 3bnjA1 LEU 179 HB3 0.22 0.02 -0.02 -0.04 1.64 1.82 3bnjA1 LEU 179 HG 0.17 -0.03 0.08 -0.04 1.64 1.81 3bnjA1 LEU 179 HD13 -0.11 0.00 -0.12 -0.04 0.93 0.66 3bnjA1 LEU 179 HD23 -0.14 0.02 -0.01 -0.04 0.89 0.72 3bnjA1 LYS 180 H -0.17 0.79 0.20 -0.55 8.42 8.68 3bnjA1 LYS 180 HA -0.48 0.05 0.56 -0.75 4.32 3.70 3bnjA1 LYS 180 HB2 -0.19 -0.01 -0.38 -0.04 1.87 1.26 3bnjA1 LYS 180 HB3 -0.28 0.09 -0.21 -0.04 1.79 1.35 3bnjA1 LYS 180 HG2 0.03 0.26 -0.32 -0.04 1.46 1.39 3bnjA1 LYS 180 HG3 0.00 -0.12 -0.29 -0.04 1.46 1.02 3bnjA1 LYS 180 HD2 -0.08 0.00 -0.10 -0.04 1.69 1.47 3bnjA1 LYS 180 HD3 -0.07 0.00 -0.03 -0.04 1.68 1.53 3bnjA1 LYS 180 HE2 0.04 -0.12 -0.06 -0.04 2.99 2.81 3bnjA1 LYS 180 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 3bnjA1 SER 181 H -1.61 0.08 0.05 -0.55 8.46 6.43 3bnjA1 SER 181 HA -0.50 0.23 0.88 -0.75 4.49 4.35 3bnjA1 SER 181 HB2 -0.61 0.05 0.05 -0.04 3.95 3.40 3bnjA1 SER 181 HB3 -0.62 -0.07 0.12 -0.04 3.93 3.32 3bnjA1 LYS 182 H -0.33 0.24 0.15 -0.55 8.42 7.93 3bnjA1 LYS 182 HA -0.29 0.17 0.64 -0.75 4.32 4.09 3bnjA1 LYS 182 HB2 -0.29 0.03 0.09 -0.04 1.87 1.65 3bnjA1 LYS 182 HB3 -0.33 -0.07 0.13 -0.04 1.79 1.48 3bnjA1 LYS 182 HG2 -0.33 0.19 -0.29 -0.04 1.46 0.99 3bnjA1 LYS 182 HG3 -0.44 0.30 0.01 -0.04 1.46 1.29 3bnjA1 LYS 182 HD2 -0.38 -0.07 -0.13 -0.04 1.69 1.08 3bnjA1 LYS 182 HD3 -0.31 -0.05 -0.64 -0.04 1.68 0.64 3bnjA1 LYS 182 HE2 -0.19 -0.16 -0.43 -0.04 2.99 2.16 3bnjA1 LYS 182 HE3 -0.27 -0.02 -0.56 -0.04 2.99 2.09 3bnjA1 VAL 183 H -0.36 0.05 -0.06 -0.55 8.24 7.32 3bnjA1 VAL 183 HA -0.28 0.30 0.99 -0.75 4.13 4.39 3bnjA1 VAL 183 HB -0.95 -0.06 0.04 -0.04 2.12 1.11 3bnjA1 VAL 183 HG13 -0.15 0.04 -0.08 -0.04 0.97 0.74 3bnjA1 VAL 183 HG23 -0.56 -0.00 0.12 -0.04 0.95 0.47 3bnjA1 PRO 184 HA -0.15 0.06 0.34 -0.51 4.44 4.18 3bnjA1 PRO 184 HB2 0.00 0.06 0.03 -0.04 2.28 2.33 3bnjA1 PRO 184 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 3bnjA1 PRO 184 HG2 -0.05 0.02 0.07 -0.04 2.03 2.04 3bnjA1 PRO 184 HG3 -0.10 0.09 0.02 -0.04 2.03 1.99 3bnjA1 PRO 184 HD2 -0.03 0.10 0.20 -0.04 3.68 3.92 3bnjA1 PRO 184 HD3 -0.17 0.28 0.27 -0.04 3.65 4.00 3bnjA1 TYR 185 H -0.32 0.17 -0.24 -0.55 8.29 7.35 3bnjA1 TYR 185 HA -0.08 0.08 0.31 -0.75 4.56 4.11 3bnjA1 TYR 185 HB2 -0.16 -0.05 0.01 -0.04 3.06 2.82 3bnjA1 TYR 185 HB3 -0.07 0.16 0.09 -0.04 2.98 3.12 3bnjA1 TYR 185 HD2 -0.04 -0.03 -0.19 -0.04 7.15 6.85 3bnjA1 TYR 185 HE2 -0.00 0.12 -0.02 -0.04 6.85 6.91 3bnjA1 LEU 186 H -0.54 0.29 -0.32 -0.55 8.37 7.25 3bnjA1 LEU 186 HA -0.20 0.14 0.43 -0.75 4.35 3.96 3bnjA1 LEU 186 HB2 -0.30 0.11 0.05 -0.04 1.64 1.45 3bnjA1 LEU 186 HB3 -0.27 -0.00 0.11 -0.04 1.64 1.44 3bnjA1 LEU 186 HG -0.10 -0.08 -0.28 -0.04 1.64 1.14 3bnjA1 LEU 186 HD13 -0.20 0.04 -0.10 -0.04 0.93 0.64 3bnjA1 LEU 186 HD23 -0.14 -0.02 -0.15 -0.04 0.89 0.54 3bnjA1 ASP 187 H -0.13 0.23 -0.03 -0.55 8.40 7.92 3bnjA1 ASP 187 HA 0.03 0.00 0.44 -0.75 4.63 4.36 3bnjA1 ASP 187 HB2 -0.04 0.13 0.13 -0.04 2.71 2.89 3bnjA1 ASP 187 HB3 0.02 0.06 -0.01 -0.04 2.70 2.72 3bnjA1 ARG 188 H -0.03 0.35 -0.30 -0.55 8.46 7.92 3bnjA1 ARG 188 HA 0.04 0.03 0.38 -0.75 4.34 4.03 3bnjA1 ARG 188 HB2 0.00 0.06 0.08 -0.04 1.90 2.01 3bnjA1 ARG 188 HB3 -0.01 0.12 0.12 -0.04 1.80 2.00 3bnjA1 ARG 188 HG2 0.02 0.02 -0.08 -0.04 1.67 1.58 3bnjA1 ARG 188 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 3bnjA1 ARG 188 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 3bnjA1 ARG 188 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 3bnjA1 GLY 189 H -0.08 0.54 -0.16 -0.55 8.43 8.18 3bnjA1 GLY 189 HA2 0.04 0.02 0.46 -0.51 4.01 4.02 3bnjA1 GLY 189 HA3 -0.34 0.04 0.32 -0.51 4.01 3.52 3bnjA1 LEU 190 H 0.15 0.65 -0.05 -0.55 8.37 8.57 3bnjA1 LEU 190 HA 0.57 -0.01 0.31 -0.75 4.35 4.47 3bnjA1 LEU 190 HB2 0.15 -0.04 0.08 -0.04 1.64 1.79 3bnjA1 LEU 190 HB3 0.25 0.15 -0.29 -0.04 1.64 1.70 3bnjA1 LEU 190 HG 0.14 0.10 -0.04 -0.04 1.64 1.81 3bnjA1 LEU 190 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 3bnjA1 LEU 190 HD23 -0.12 -0.00 -0.09 -0.04 0.89 0.63 3bnjA1 SER 191 H 0.16 0.67 -0.15 -0.55 8.46 8.60 3bnjA1 SER 191 HA 0.15 0.15 0.36 -0.75 4.49 4.40 3bnjA1 SER 191 HB2 0.10 0.08 0.10 -0.04 3.95 4.18 3bnjA1 SER 191 HB3 0.09 -0.03 -0.00 -0.04 3.93 3.95 3bnjA1 ALA 192 H 0.18 0.46 -0.24 -0.55 8.40 8.25 3bnjA1 ALA 192 HA 0.13 0.02 0.39 -0.75 4.34 4.13 3bnjA1 ALA 192 HB3 0.18 -0.01 0.06 -0.04 1.41 1.59 3bnjA1 ALA 193 H 0.34 0.37 -0.44 -0.55 8.40 8.14 3bnjA1 ALA 193 HA 0.17 0.16 0.58 -0.75 4.34 4.49 3bnjA1 ALA 193 HB3 0.46 -0.05 0.05 -0.04 1.41 1.84 3bnjA1 GLY 194 H 0.14 0.40 -0.47 -0.55 8.43 7.96 3bnjA1 GLY 194 HA2 0.04 0.03 0.28 -0.51 4.01 3.85 3bnjA1 GLY 194 HA3 -0.05 0.03 0.45 -0.51 4.01 3.93 3bnjA1 PHE 195 H 0.29 0.42 -0.17 -0.55 8.34 8.32 3bnjA1 PHE 195 HA 0.09 0.06 0.58 -0.75 4.62 4.60 3bnjA1 PHE 195 HB2 0.19 0.01 -0.01 -0.04 3.15 3.30 3bnjA1 PHE 195 HB3 0.17 0.02 -0.03 -0.04 3.06 3.18 3bnjA1 PHE 195 HD2 0.18 -0.00 -0.02 -0.04 7.28 7.39 3bnjA1 PHE 195 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.26 3bnjA1 PHE 195 HZ -0.12 -0.03 -0.03 -0.04 7.32 7.10 3bnjA1 LYS 196 H 0.27 0.07 0.06 -0.55 8.42 8.27 3bnjA1 LYS 196 HA 0.12 0.06 0.48 -0.75 4.32 4.22 3bnjA1 LYS 196 HB2 0.12 -0.06 -0.05 -0.04 1.87 1.84 3bnjA1 LYS 196 HB3 0.08 -0.01 -0.17 -0.04 1.79 1.65 3bnjA1 LYS 196 HG2 0.07 0.02 -0.01 -0.04 1.46 1.50 3bnjA1 LYS 196 HG3 0.11 -0.01 0.03 -0.04 1.46 1.56 3bnjA1 LYS 196 HD2 0.05 0.28 -0.10 -0.04 1.69 1.88 3bnjA1 LYS 196 HD3 0.06 -0.00 0.00 -0.04 1.68 1.70 3bnjA1 LYS 196 HE2 0.10 0.02 0.02 -0.04 2.99 3.09 3bnjA1 LYS 196 HE3 0.09 -0.09 -0.00 -0.04 2.99 2.95 3bnjA1 THR 197 H 0.09 0.10 0.07 -0.55 8.28 8.00 3bnjA1 THR 197 HA 0.11 0.13 0.49 -0.75 4.39 4.36 3bnjA1 THR 197 HB 0.08 -0.10 0.14 -0.04 4.32 4.40 3bnjA1 THR 197 HG23 0.07 0.06 0.04 -0.04 1.22 1.35 3bnjA1 PHE 198 H 0.18 0.11 0.09 -0.55 8.34 8.17 3bnjA1 PHE 198 HA -0.02 0.11 0.32 -0.75 4.62 4.28 3bnjA1 PHE 198 HB2 -0.07 0.00 0.09 -0.04 3.15 3.13 3bnjA1 PHE 198 HB3 -0.05 -0.03 0.11 -0.04 3.06 3.06 3bnjA1 PHE 198 HD2 -0.07 0.03 -0.21 -0.04 7.28 6.99 3bnjA1 PHE 198 HE2 -0.06 0.17 -0.23 -0.04 7.38 7.21 3bnjA1 PHE 198 HZ -0.08 0.02 -0.36 -0.04 7.32 6.86 3bnjA1 ALA 199 H 0.19 0.04 -0.12 -0.55 8.40 7.97 3bnjA1 ALA 199 HA 0.14 0.13 0.32 -0.75 4.34 4.17 3bnjA1 ALA 199 HB3 0.09 0.01 0.03 -0.04 1.41 1.49 3bnjA1 GLU 200 H 0.05 -0.01 -0.55 -0.55 8.60 7.55 3bnjA1 GLU 200 HA 0.03 0.12 0.50 -0.75 4.29 4.18 3bnjA1 GLU 200 HB2 0.06 -0.03 -0.01 -0.04 2.09 2.07 3bnjA1 GLU 200 HB3 0.04 0.02 0.07 -0.04 1.99 2.09 3bnjA1 GLU 200 HG2 0.04 0.07 -0.01 -0.04 2.34 2.39 3bnjA1 GLU 200 HG3 0.05 -0.10 -0.06 -0.04 2.34 2.19 3bnjA1 SER 201 H -0.06 0.35 -0.46 -0.55 8.46 7.74 3bnjA1 SER 201 HA 0.00 0.03 0.49 -0.75 4.49 4.26 3bnjA1 SER 201 HB2 -0.26 0.12 0.01 -0.04 3.95 3.78 3bnjA1 SER 201 HB3 -0.08 -0.18 0.02 -0.04 3.93 3.65 3bnjA1 THR 202 H 0.00 0.06 0.16 -0.55 8.28 7.94 3bnjA1 THR 202 HA 0.02 0.20 0.48 -0.75 4.39 4.34 3bnjA1 THR 202 HB 0.05 -0.03 0.18 -0.04 4.32 4.47 3bnjA1 THR 202 HG23 0.03 0.06 0.09 -0.04 1.22 1.36 3bnjA1 HIS 203 H 0.12 0.21 0.18 -0.55 8.41 8.37 3bnjA1 HIS 203 HA -0.05 0.15 0.47 -0.75 4.63 4.44 3bnjA1 HIS 203 HB2 0.01 0.08 0.16 -0.04 3.26 3.46 3bnjA1 HIS 203 HB3 0.02 -0.01 0.12 -0.04 3.20 3.29 3bnjA1 HIS 203 HD2 0.07 0.01 -0.11 -0.04 6.97 6.90 3bnjA1 HIS 203 HE1 0.08 -0.02 0.02 -0.04 7.75 7.80 3bnjA1 GLN 204 H 0.08 0.12 -0.10 -0.55 8.47 8.02 3bnjA1 GLN 204 HA -0.00 0.08 0.34 -0.75 4.36 4.02 3bnjA1 GLN 204 HB2 0.08 0.03 0.09 -0.04 2.15 2.31 3bnjA1 GLN 204 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 3bnjA1 GLN 204 HG2 0.06 0.14 0.04 -0.04 2.40 2.60 3bnjA1 GLN 204 HG3 0.06 -0.02 -0.17 -0.04 2.39 2.23 3bnjA1 GLN 204 HE21 0.06 -0.13 0.11 -0.04 6.97 6.97 3bnjA1 GLN 204 HE22 0.07 0.71 0.26 -0.04 7.69 8.70 3bnjA1 GLU 205 H -0.00 0.04 -0.35 -0.55 8.60 7.74 3bnjA1 GLU 205 HA 0.07 0.10 0.44 -0.75 4.29 4.16 3bnjA1 GLU 205 HB2 -0.03 0.05 0.10 -0.04 2.09 2.17 3bnjA1 GLU 205 HB3 0.02 0.02 -0.01 -0.04 1.99 1.97 3bnjA1 GLU 205 HG2 0.11 0.07 0.02 -0.04 2.34 2.50 3bnjA1 GLU 205 HG3 0.06 -0.03 0.02 -0.04 2.34 2.34 3bnjA1 LYS 206 H -0.20 0.61 -0.22 -0.55 8.42 8.05 3bnjA1 LYS 206 HA -0.43 -0.06 0.39 -0.75 4.32 3.48 3bnjA1 LYS 206 HB2 -0.34 0.19 0.15 -0.04 1.87 1.82 3bnjA1 LYS 206 HB3 -0.29 -0.08 -0.03 -0.04 1.79 1.35 3bnjA1 LYS 206 HG2 -1.71 -0.09 -0.06 -0.04 1.46 -0.44 3bnjA1 LYS 206 HG3 -0.47 0.20 -0.11 -0.04 1.46 1.03 3bnjA1 LYS 206 HD2 -0.08 -0.09 -0.10 -0.04 1.69 1.38 3bnjA1 LYS 206 HD3 -0.11 -0.05 -0.06 -0.04 1.68 1.42 3bnjA1 LYS 206 HE2 -0.28 -0.10 -0.14 -0.04 2.99 2.43 3bnjA1 LYS 206 HE3 -0.19 0.30 -0.10 -0.04 2.99 2.97 3bnjA1 ARG 207 H -0.16 0.43 -0.38 -0.55 8.46 7.80 3bnjA1 ARG 207 HA -0.09 0.08 0.45 -0.75 4.34 4.02 3bnjA1 ARG 207 HB2 -0.06 0.21 0.12 -0.04 1.90 2.13 3bnjA1 ARG 207 HB3 -0.06 -0.17 0.11 -0.04 1.80 1.64 3bnjA1 ARG 207 HG2 -0.10 -0.00 0.00 -0.04 1.67 1.52 3bnjA1 ARG 207 HG3 -0.40 0.11 -0.01 -0.04 1.67 1.34 3bnjA1 ARG 207 HD2 0.08 0.01 -0.08 -0.04 3.22 3.18 3bnjA1 ARG 207 HD3 -0.03 -0.05 -0.16 -0.04 3.22 2.94 3bnjA1 SER 208 H 0.01 0.48 -0.44 -0.55 8.46 7.96 3bnjA1 SER 208 HA -0.01 0.07 0.88 -0.75 4.49 4.67 3bnjA1 SER 208 HB2 0.29 0.20 0.14 -0.04 3.95 4.54 3bnjA1 SER 208 HB3 0.27 -0.01 0.07 -0.04 3.93 4.22 3bnjA1 LEU 209 H 0.01 0.55 0.17 -0.55 8.37 8.56 3bnjA1 LEU 209 HA -0.25 0.01 0.33 -0.75 4.35 3.68 3bnjA1 LEU 209 HB2 -0.01 0.04 0.07 -0.04 1.64 1.70 3bnjA1 LEU 209 HB3 0.15 -0.06 -0.04 -0.04 1.64 1.64 3bnjA1 LEU 209 HG -0.01 0.14 -0.03 -0.04 1.64 1.69 3bnjA1 LEU 209 HD13 -0.11 -0.01 -0.18 -0.04 0.93 0.59 3bnjA1 LEU 209 HD23 -0.44 -0.01 -0.08 -0.04 0.89 0.32 3bnjA1 VAL 210 H 0.09 0.58 -0.16 -0.55 8.24 8.20 3bnjA1 VAL 210 HA -0.02 0.05 0.42 -0.75 4.13 3.83 3bnjA1 VAL 210 HB -0.08 0.03 0.04 -0.04 2.12 2.07 3bnjA1 VAL 210 HG13 0.07 0.06 -0.02 -0.04 0.97 1.03 3bnjA1 VAL 210 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 3bnjA1 CYS 211 H -0.01 0.23 -0.44 -0.55 8.50 7.74 3bnjA1 CYS 211 HA 0.06 0.11 0.48 -0.75 4.58 4.47 3bnjA1 CYS 211 HB2 0.01 0.13 0.08 -0.04 2.97 3.15 3bnjA1 CYS 211 HB3 -0.04 -0.05 0.06 -0.04 2.97 2.90 3bnjA1 ALA 212 H -0.07 0.32 -0.17 -0.55 8.40 7.94 3bnjA1 ALA 212 HA 0.11 -0.01 0.27 -0.75 4.34 3.96 3bnjA1 ALA 212 HB3 -0.57 0.02 0.02 -0.04 1.41 0.84 3bnjA1 GLN 213 H -0.05 0.36 -0.58 -0.55 8.47 7.65 3bnjA1 GLN 213 HA -0.12 -0.05 0.54 -0.75 4.36 3.98 3bnjA1 GLN 213 HB2 -0.07 0.15 0.07 -0.04 2.15 2.26 3bnjA1 GLN 213 HB3 -0.13 -0.06 0.04 -0.04 2.02 1.83 3bnjA1 GLN 213 HG2 -0.26 -0.20 0.16 -0.04 2.40 2.05 3bnjA1 GLN 213 HG3 -0.16 0.16 0.17 -0.04 2.39 2.52 3bnjA1 GLN 213 HE21 -0.20 0.51 0.29 -0.04 6.97 7.53 3bnjA1 GLN 213 HE22 -0.14 0.37 0.30 -0.04 7.69 8.18 3bnjA1 CYS 214 H 0.07 0.33 -0.24 -0.55 8.50 8.11 3bnjA1 CYS 214 HA 0.05 0.21 0.94 -0.75 4.58 5.03 3bnjA1 CYS 214 HB2 -0.07 0.03 0.10 -0.04 2.97 2.98 3bnjA1 CYS 214 HB3 -0.18 0.02 0.06 -0.04 2.97 2.83 3bnjA1 HIS 215 H 0.21 0.46 0.22 -0.55 8.41 8.76 3bnjA1 HIS 215 HA 0.07 0.18 0.52 -0.75 4.63 4.65 3bnjA1 HIS 215 HB2 0.11 0.06 0.07 -0.04 3.26 3.47 3bnjA1 HIS 215 HB3 0.17 -0.18 0.20 -0.04 3.20 3.35 3bnjA1 HIS 215 HD2 0.04 0.09 0.11 -0.04 6.97 7.15 3bnjA1 HIS 215 HE1 0.08 0.00 0.00 -0.04 7.75 7.79 3bnjA1 VAL 216 H 0.42 0.70 -0.07 -0.55 8.24 8.74 3bnjA1 VAL 216 HA 0.54 -0.19 0.92 -0.75 4.13 4.64 3bnjA1 VAL 216 HB 0.58 0.06 0.01 -0.04 2.12 2.72 3bnjA1 VAL 216 HG13 0.53 -0.07 -0.17 -0.04 0.97 1.21 3bnjA1 VAL 216 HG23 0.22 -0.02 -0.39 -0.04 0.95 0.72 3bnjA1 GLU 217 H 0.51 -0.06 0.17 -0.55 8.60 8.67 3bnjA1 GLU 217 HA 0.13 0.26 0.79 -0.75 4.29 4.71 3bnjA1 GLU 217 HB2 0.18 -0.02 0.10 -0.04 2.09 2.31 3bnjA1 GLU 217 HB3 0.40 -0.10 0.16 -0.04 1.99 2.40 3bnjA1 GLU 217 HG2 0.57 -0.03 -0.04 -0.04 2.34 2.81 3bnjA1 GLU 217 HG3 0.40 0.00 -0.31 -0.04 2.34 2.40 3bnjA1 PHE 218 H -0.28 0.25 0.27 -0.55 8.34 8.03 3bnjA1 PHE 218 HA 0.02 0.21 0.89 -0.75 4.62 4.98 3bnjA1 PHE 218 HB2 -0.15 -0.03 0.04 -0.04 3.15 2.97 3bnjA1 PHE 218 HB3 -0.06 0.03 -0.35 -0.04 3.06 2.64 3bnjA1 PHE 218 HD2 0.00 0.13 -0.24 -0.04 7.28 7.14 3bnjA1 PHE 218 HE2 -0.24 -0.01 -0.10 -0.04 7.38 6.99 3bnjA1 PHE 218 HZ 0.04 -0.02 -0.07 -0.04 7.32 7.23 3bnjA1 TYR 219 H 0.09 0.64 0.38 -0.55 8.29 8.85 3bnjA1 TYR 219 HA -0.21 0.15 0.45 -0.75 4.56 4.19 3bnjA1 TYR 219 HB2 -0.14 -0.00 0.13 -0.04 3.06 3.00 3bnjA1 TYR 219 HB3 -0.03 0.04 -0.03 -0.04 2.98 2.92 3bnjA1 TYR 219 HD2 -0.28 0.08 -0.22 -0.04 7.15 6.69 3bnjA1 TYR 219 HE2 -0.14 -0.03 -0.24 -0.04 6.85 6.40 3bnjA1 PHE 220 H 0.23 0.22 0.09 -0.55 8.34 8.32 3bnjA1 PHE 220 HA -0.18 0.25 0.66 -0.75 4.62 4.60 3bnjA1 PHE 220 HB2 0.17 0.03 0.08 -0.04 3.15 3.39 3bnjA1 PHE 220 HB3 0.02 -0.04 -0.20 -0.04 3.06 2.81 3bnjA1 PHE 220 HD2 0.06 0.08 -0.24 -0.04 7.28 7.14 3bnjA1 PHE 220 HE2 0.00 0.02 -0.12 -0.04 7.38 7.24 3bnjA1 PHE 220 HZ 0.12 0.02 -0.23 -0.04 7.32 7.19 3bnjA1 LYS 221 H -0.21 0.69 0.15 -0.55 8.42 8.49 3bnjA1 LYS 221 HA 0.17 0.13 0.76 -0.75 4.32 4.62 3bnjA1 LYS 221 HB2 -0.34 -0.02 -0.03 -0.04 1.87 1.44 3bnjA1 LYS 221 HB3 -0.16 -0.04 0.08 -0.04 1.79 1.63 3bnjA1 LYS 221 HG2 0.05 0.13 -0.28 -0.04 1.46 1.31 3bnjA1 LYS 221 HG3 0.15 0.02 -0.01 -0.04 1.46 1.58 3bnjA1 LYS 221 HD2 0.07 -0.03 -0.07 -0.04 1.69 1.62 3bnjA1 LYS 221 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.49 3bnjA1 LYS 221 HE2 0.09 0.03 -0.03 -0.04 2.99 3.04 3bnjA1 LYS 221 HE3 0.06 -0.04 -0.04 -0.04 2.99 2.93 3bnjA1 LYS 222 H 0.19 0.18 0.14 -0.55 8.42 8.38 3bnjA1 LYS 222 HA 0.10 0.17 0.63 -0.75 4.32 4.46 3bnjA1 LYS 222 HB2 0.16 0.03 0.13 -0.04 1.87 2.14 3bnjA1 LYS 222 HB3 0.13 -0.01 0.16 -0.04 1.79 2.02 3bnjA1 LYS 222 HG2 0.10 -0.04 -0.20 -0.04 1.46 1.29 3bnjA1 LYS 222 HG3 0.11 0.02 -0.01 -0.04 1.46 1.54 3bnjA1 LYS 222 HD2 0.11 0.03 0.01 -0.04 1.69 1.79 3bnjA1 LYS 222 HD3 0.09 -0.01 -0.02 -0.04 1.68 1.69 3bnjA1 LYS 222 HE2 0.07 -0.03 -0.06 -0.04 2.99 2.93 3bnjA1 LYS 222 HE3 0.08 0.01 -0.04 -0.04 2.99 3.00 3bnjA1 THR 223 H 0.10 0.72 0.35 -0.55 8.28 8.91 3bnjA1 THR 223 HA 0.09 0.14 0.97 -0.75 4.39 4.84 3bnjA1 THR 223 HB 0.03 -0.09 0.07 -0.04 4.32 4.29 3bnjA1 THR 223 HG23 0.05 -0.00 -0.16 -0.04 1.22 1.07 3bnjA1 GLU 224 H 0.13 0.17 0.16 -0.55 8.60 8.51 3bnjA1 GLU 224 HA 0.19 0.20 0.83 -0.75 4.29 4.76 3bnjA1 GLU 224 HB2 0.10 -0.02 0.11 -0.04 2.09 2.23 3bnjA1 GLU 224 HB3 0.07 0.04 0.09 -0.04 1.99 2.14 3bnjA1 GLU 224 HG2 0.09 -0.00 0.03 -0.04 2.34 2.42 3bnjA1 GLU 224 HG3 0.06 0.01 0.01 -0.04 2.34 2.38 3bnjA1 TRP 225 H 0.10 0.71 0.43 -0.55 7.97 8.66 3bnjA1 TRP 225 HA 0.03 0.10 0.52 -0.75 4.62 4.52 3bnjA1 TRP 225 HB2 0.04 -0.04 0.07 -0.04 3.23 3.26 3bnjA1 TRP 225 HB3 0.04 0.09 -0.26 -0.04 3.23 3.06 3bnjA1 TRP 225 HD1 0.04 0.17 -0.17 -0.04 7.22 7.21 3bnjA1 TRP 225 HE1 0.05 0.05 -0.48 -0.04 10.20 9.78 3bnjA1 TRP 225 HE3 0.03 0.17 -0.27 -0.04 7.59 7.48 3bnjA1 TRP 225 HZ2 0.04 0.10 -0.28 -0.04 7.44 7.26 3bnjA1 TRP 225 HZ3 0.03 -0.03 -0.10 -0.04 7.13 6.99 3bnjA1 TRP 225 HH2 0.04 0.02 -0.09 -0.04 7.19 7.12 3bnjA1 LYS 226 H 0.23 0.25 0.15 -0.55 8.42 8.49 3bnjA1 LYS 226 HA -0.38 0.34 0.74 -0.75 4.32 4.27 3bnjA1 LYS 226 HB2 -0.02 -0.05 -0.15 -0.04 1.87 1.61 3bnjA1 LYS 226 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 3bnjA1 LYS 226 HG2 -0.08 -0.10 -0.29 -0.04 1.46 0.94 3bnjA1 LYS 226 HG3 -0.11 0.02 -0.34 -0.04 1.46 0.99 3bnjA1 LYS 226 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.57 3bnjA1 LYS 226 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 3bnjA1 LYS 226 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 3bnjA1 LYS 226 HE3 -0.03 -0.11 -0.02 -0.04 2.99 2.79 3bnjA1 ASP 227 H -0.43 0.46 0.12 -0.55 8.40 8.00 3bnjA1 ASP 227 HA 0.24 0.18 0.48 -0.75 4.63 4.77 3bnjA1 ASP 227 HB2 0.09 -0.04 0.19 -0.04 2.71 2.91 3bnjA1 ASP 227 HB3 -0.62 0.10 0.04 -0.04 2.70 2.17 3bnjA1 ASP 228 H 0.12 0.19 0.17 -0.55 8.40 8.33 3bnjA1 ASP 228 HA 0.06 0.15 0.47 -0.75 4.63 4.55 3bnjA1 ASP 228 HB2 0.06 -0.01 0.12 -0.04 2.71 2.85 3bnjA1 ASP 228 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 3bnjA1 LYS 229 H -0.01 -0.03 -0.35 -0.55 8.42 7.47 3bnjA1 LYS 229 HA -0.01 0.25 0.76 -0.75 4.32 4.57 3bnjA1 LYS 229 HB2 -0.03 -0.07 0.02 -0.04 1.87 1.74 3bnjA1 LYS 229 HB3 -0.02 0.06 0.14 -0.04 1.79 1.93 3bnjA1 LYS 229 HG2 0.00 0.09 -0.12 -0.04 1.46 1.39 3bnjA1 LYS 229 HG3 0.01 -0.09 -0.06 -0.04 1.46 1.28 3bnjA1 LYS 229 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 3bnjA1 LYS 229 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 3bnjA1 LYS 229 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 3bnjA1 LYS 229 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 3bnjA1 GLY 230 H -0.03 0.44 -0.43 -0.55 8.43 7.87 3bnjA1 GLY 230 HA2 -0.04 0.09 0.19 -0.51 4.01 3.73 3bnjA1 GLY 230 HA3 -0.03 0.09 0.33 -0.51 4.01 3.89 3bnjA1 VAL 231 H -0.11 -0.10 -0.42 -0.55 8.24 7.05 3bnjA1 VAL 231 HA -0.10 0.14 0.59 -0.75 4.13 4.00 3bnjA1 VAL 231 HB -0.17 -0.14 0.02 -0.04 2.12 1.78 3bnjA1 VAL 231 HG13 -0.13 0.04 -0.14 -0.04 0.97 0.71 3bnjA1 VAL 231 HG23 -0.07 0.02 -0.08 -0.04 0.95 0.79 3bnjA1 ASP 232 H -0.12 0.15 0.20 -0.55 8.40 8.08 3bnjA1 ASP 232 HA -0.24 0.17 0.78 -0.75 4.63 4.59 3bnjA1 ASP 232 HB2 -0.08 -0.04 0.19 -0.04 2.71 2.73 3bnjA1 ASP 232 HB3 -0.09 0.03 0.02 -0.04 2.70 2.63 3bnjA1 LYS 233 H -0.52 0.81 0.44 -0.55 8.42 8.60 3bnjA1 LYS 233 HA -0.18 0.16 0.83 -0.75 4.32 4.38 3bnjA1 LYS 233 HB2 -1.50 -0.04 -0.12 -0.04 1.87 0.17 3bnjA1 LYS 233 HB3 -0.14 0.03 -0.07 -0.04 1.79 1.57 3bnjA1 LYS 233 HG2 -0.16 0.03 -0.06 -0.04 1.46 1.23 3bnjA1 LYS 233 HG3 -0.39 -0.01 -0.59 -0.04 1.46 0.43 3bnjA1 LYS 233 HD2 -0.78 -0.08 -0.13 -0.04 1.69 0.65 3bnjA1 LYS 233 HD3 0.01 0.05 -0.10 -0.04 1.68 1.60 3bnjA1 LYS 233 HE2 -0.06 0.05 -0.06 -0.04 2.99 2.87 3bnjA1 LYS 233 HE3 -0.18 -0.05 -0.10 -0.04 2.99 2.62 3bnjA1 THR 234 H 0.06 0.21 0.15 -0.55 8.28 8.15 3bnjA1 THR 234 HA 0.22 0.24 1.02 -0.75 4.39 5.12 3bnjA1 THR 234 HB 0.09 -0.03 0.12 -0.04 4.32 4.46 3bnjA1 THR 234 HG23 0.11 0.01 -0.16 -0.04 1.22 1.13 3bnjA1 ALA 235 H 0.36 0.82 0.30 -0.55 8.40 9.33 3bnjA1 ALA 235 HA 0.20 0.25 0.81 -0.75 4.34 4.84 3bnjA1 ALA 235 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.33 3bnjA1 MET 236 H 0.01 0.79 0.27 -0.55 8.47 9.00 3bnjA1 MET 236 HA -0.02 0.18 0.68 -0.75 4.52 4.60 3bnjA1 MET 236 HB2 -0.15 -0.02 0.21 -0.04 2.15 2.15 3bnjA1 MET 236 HB3 -0.16 -0.05 -0.02 -0.04 2.03 1.76 3bnjA1 MET 236 HG2 0.05 -0.00 -0.23 -0.04 2.63 2.41 3bnjA1 MET 236 HG3 0.06 0.00 -0.02 -0.04 2.56 2.56 3bnjA1 MET 236 HE3 0.28 0.01 -0.04 -0.04 2.10 2.31 3bnjA1 VAL 237 H -0.21 0.65 0.06 -0.55 8.24 8.20 3bnjA1 VAL 237 HA -1.54 0.08 0.55 -0.75 4.13 2.47 3bnjA1 VAL 237 HB -0.27 0.05 0.06 -0.04 2.12 1.91 3bnjA1 VAL 237 HG13 -0.38 0.03 -0.18 -0.04 0.97 0.39 3bnjA1 VAL 237 HG23 -0.17 0.01 -0.17 -0.04 0.95 0.57 3bnjA1 VAL 238 H -1.48 0.11 0.20 -0.55 8.24 6.51 3bnjA1 VAL 238 HA -0.10 0.21 0.54 -0.75 4.13 4.02 3bnjA1 VAL 238 HB -0.50 -0.10 0.15 -0.04 2.12 1.64 3bnjA1 VAL 238 HG13 -0.96 0.00 -0.17 -0.04 0.97 -0.21 3bnjA1 VAL 238 HG23 -0.08 0.01 0.05 -0.04 0.95 0.89 3bnjA1 THR 239 H -0.26 0.59 0.41 -0.55 8.28 8.47 3bnjA1 THR 239 HA -0.24 0.07 0.86 -0.75 4.39 4.33 3bnjA1 THR 239 HB -1.16 -0.04 -0.04 -0.04 4.32 3.04 3bnjA1 THR 239 HG23 -0.10 0.01 -0.16 -0.04 1.22 0.93 3bnjA1 LEU 240 H -0.26 0.16 0.13 -0.55 8.37 7.85 3bnjA1 LEU 240 HA -0.29 0.32 0.84 -0.75 4.35 4.47 3bnjA1 LEU 240 HB2 -1.00 -0.10 0.15 -0.04 1.64 0.66 3bnjA1 LEU 240 HB3 -2.11 0.06 0.04 -0.04 1.64 -0.41 3bnjA1 LEU 240 HG -0.30 -0.05 -0.09 -0.04 1.64 1.16 3bnjA1 LEU 240 HD13 -0.96 -0.01 -0.05 -0.04 0.93 -0.14 3bnjA1 LEU 240 HD23 -0.18 0.05 -0.25 -0.04 0.89 0.47 3bnjA1 PRO 241 HA -0.98 0.09 0.34 -0.51 4.44 3.38 3bnjA1 PRO 241 HB2 -1.13 0.02 0.16 -0.04 2.28 1.29 3bnjA1 PRO 241 HB3 -0.82 0.05 -0.03 -0.04 2.02 1.18 3bnjA1 PRO 241 HG2 0.20 0.00 -0.06 -0.04 2.03 2.13 3bnjA1 PRO 241 HG3 0.22 0.04 -0.10 -0.04 2.03 2.14 3bnjA1 PRO 241 HD2 0.08 0.21 0.03 -0.04 3.68 3.96 3bnjA1 PRO 241 HD3 0.13 0.15 0.09 -0.04 3.65 3.98 3bnjA1 TRP 242 H -0.01 0.52 -0.09 -0.55 7.97 7.84 3bnjA1 TRP 242 HA -0.03 0.36 0.39 -0.75 4.62 4.58 3bnjA1 TRP 242 HB2 0.08 0.08 -0.06 -0.04 3.23 3.29 3bnjA1 TRP 242 HB3 0.17 -0.02 -0.04 -0.04 3.23 3.30 3bnjA1 TRP 242 HD1 0.03 0.06 -0.58 -0.04 7.22 6.70 3bnjA1 TRP 242 HE1 0.21 -0.03 -0.03 -0.04 10.20 10.31 3bnjA1 TRP 242 HE3 0.17 0.17 -0.54 -0.04 7.59 7.35 3bnjA1 TRP 242 HZ2 0.28 -0.09 -0.01 -0.04 7.44 7.57 3bnjA1 TRP 242 HZ3 -0.25 -0.01 -0.15 -0.04 7.13 6.68 3bnjA1 TRP 242 HH2 -0.50 -0.01 -0.08 -0.04 7.19 6.56 3bnjA1 SER 243 H 0.11 0.11 -0.19 -0.55 8.46 7.94 3bnjA1 SER 243 HA 0.21 0.23 0.07 -0.75 4.49 4.24 3bnjA1 SER 243 HB2 0.19 0.07 0.10 -0.04 3.95 4.26 3bnjA1 SER 243 HB3 0.30 -0.04 0.07 -0.04 3.93 4.21 3bnjA1 LYS 244 H 0.20 0.09 -0.37 -0.55 8.42 7.79 3bnjA1 LYS 244 HA 0.09 0.24 0.88 -0.75 4.32 4.78 3bnjA1 LYS 244 HB2 0.13 0.07 -0.05 -0.04 1.87 1.98 3bnjA1 LYS 244 HB3 0.07 -0.06 0.14 -0.04 1.79 1.90 3bnjA1 LYS 244 HG2 0.08 0.07 -0.08 -0.04 1.46 1.49 3bnjA1 LYS 244 HG3 0.18 -0.07 -0.16 -0.04 1.46 1.37 3bnjA1 LYS 244 HD2 0.08 0.02 -0.14 -0.04 1.69 1.60 3bnjA1 LYS 244 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 3bnjA1 LYS 244 HE2 -0.02 -0.00 -0.12 -0.04 2.99 2.80 3bnjA1 LYS 244 HE3 -0.01 0.06 -0.26 -0.04 2.99 2.75 3bnjA1 GLY 245 H 0.14 0.55 -0.31 -0.55 8.43 8.27 3bnjA1 GLY 245 HA2 0.05 0.13 0.35 -0.51 4.01 4.04 3bnjA1 GLY 245 HA3 0.03 0.11 0.89 -0.51 4.01 4.52 3bnjA1 ILE 246 H -0.02 0.16 0.12 -0.55 8.25 7.96 3bnjA1 ILE 246 HA -0.17 0.25 0.75 -0.75 4.18 4.26 3bnjA1 ILE 246 HB -0.38 -0.07 0.13 -0.04 1.89 1.53 3bnjA1 ILE 246 HG12 0.08 0.04 0.04 -0.04 1.49 1.60 3bnjA1 ILE 246 HG13 -0.10 -0.00 -0.13 -0.04 1.21 0.94 3bnjA1 ILE 246 HG23 -0.87 0.01 -0.13 -0.04 0.93 -0.10 3bnjA1 ILE 246 HD13 -0.32 0.02 -0.01 -0.04 0.88 0.52 3bnjA1 SER 247 H -0.00 0.07 -0.11 -0.55 8.46 7.88 3bnjA1 SER 247 HA -0.01 0.21 0.70 -0.75 4.49 4.63 3bnjA1 SER 247 HB2 0.01 0.01 0.12 -0.04 3.95 4.04 3bnjA1 SER 247 HB3 -0.01 0.12 0.09 -0.04 3.93 4.10 3bnjA1 THR 248 H 0.03 0.20 0.12 -0.55 8.28 8.08 3bnjA1 THR 248 HA 0.22 0.13 0.36 -0.75 4.39 4.35 3bnjA1 THR 248 HB 0.01 -0.04 0.10 -0.04 4.32 4.35 3bnjA1 THR 248 HG23 -0.15 0.03 -0.15 -0.04 1.22 0.90 3bnjA1 GLU 249 H 0.08 0.08 -0.18 -0.55 8.60 8.04 3bnjA1 GLU 249 HA 0.14 0.13 0.42 -0.75 4.29 4.22 3bnjA1 GLU 249 HB2 0.04 -0.02 0.01 -0.04 2.09 2.07 3bnjA1 GLU 249 HB3 0.03 0.08 -0.04 -0.04 1.99 2.02 3bnjA1 GLU 249 HG2 0.02 0.07 -0.01 -0.04 2.34 2.37 3bnjA1 GLU 249 HG3 0.04 0.05 -0.03 -0.04 2.34 2.36 3bnjA1 GLN 250 H 0.09 0.02 -0.41 -0.55 8.47 7.62 3bnjA1 GLN 250 HA 0.06 0.10 0.44 -0.75 4.36 4.20 3bnjA1 GLN 250 HB2 0.06 -0.06 -0.18 -0.04 2.15 1.93 3bnjA1 GLN 250 HB3 0.07 0.09 -0.45 -0.04 2.02 1.69 3bnjA1 GLN 250 HG2 0.03 0.14 0.02 -0.04 2.40 2.55 3bnjA1 GLN 250 HG3 0.03 -0.17 -0.07 -0.04 2.39 2.15 3bnjA1 GLN 250 HE21 -0.01 -0.02 0.06 -0.04 6.97 6.95 3bnjA1 GLN 250 HE22 0.00 0.02 0.04 -0.04 7.69 7.71 3bnjA1 MET 251 H 0.19 0.52 -0.24 -0.55 8.47 8.39 3bnjA1 MET 251 HA 0.00 0.14 0.39 -0.75 4.52 4.30 3bnjA1 MET 251 HB2 0.62 0.02 0.05 -0.04 2.15 2.79 3bnjA1 MET 251 HB3 0.30 -0.05 -0.01 -0.04 2.03 2.23 3bnjA1 MET 251 HG2 0.18 0.29 0.00 -0.04 2.63 3.06 3bnjA1 MET 251 HG3 0.20 0.12 -0.14 -0.04 2.56 2.71 3bnjA1 MET 251 HE3 0.17 -0.03 -0.12 -0.04 2.10 2.07 3bnjA1 GLU 252 H 0.30 0.49 -0.25 -0.55 8.60 8.60 3bnjA1 GLU 252 HA -0.37 0.02 0.40 -0.75 4.29 3.58 3bnjA1 GLU 252 HB2 0.36 0.09 0.10 -0.04 2.09 2.59 3bnjA1 GLU 252 HB3 0.04 0.08 0.11 -0.04 1.99 2.18 3bnjA1 GLU 252 HG2 -0.17 0.00 -0.13 -0.04 2.34 2.00 3bnjA1 GLU 252 HG3 -0.13 -0.01 0.00 -0.04 2.34 2.17 3bnjA1 ALA 253 H 0.04 0.54 -0.23 -0.55 8.40 8.20 3bnjA1 ALA 253 HA -0.00 0.00 0.43 -0.75 4.34 4.01 3bnjA1 ALA 253 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 3bnjA1 TYR 254 H 0.10 0.55 -0.21 -0.55 8.29 8.17 3bnjA1 TYR 254 HA -0.08 -0.00 0.38 -0.75 4.56 4.10 3bnjA1 TYR 254 HB2 -0.09 -0.05 0.04 -0.04 3.06 2.92 3bnjA1 TYR 254 HB3 -0.29 0.20 0.21 -0.04 2.98 3.06 3bnjA1 TYR 254 HD2 -0.51 0.00 -0.23 -0.04 7.15 6.38 3bnjA1 TYR 254 HE2 -0.34 0.00 -0.11 -0.04 6.85 6.36 3bnjA1 TYR 255 H -0.01 0.65 -0.08 -0.55 8.29 8.30 3bnjA1 TYR 255 HA -0.09 -0.01 0.33 -0.75 4.56 4.04 3bnjA1 TYR 255 HB2 -0.33 0.09 0.11 -0.04 3.06 2.89 3bnjA1 TYR 255 HB3 -0.17 0.05 -0.07 -0.04 2.98 2.76 3bnjA1 TYR 255 HD2 -0.68 -0.01 -0.11 -0.04 7.15 6.30 3bnjA1 TYR 255 HE2 -0.95 -0.04 -0.12 -0.04 6.85 5.70 3bnjA1 ASP 256 H 0.02 0.61 -0.18 -0.55 8.40 8.30 3bnjA1 ASP 256 HA 0.00 0.05 0.52 -0.75 4.63 4.45 3bnjA1 ASP 256 HB2 0.02 0.06 0.15 -0.04 2.71 2.90 3bnjA1 ASP 256 HB3 0.02 -0.05 0.01 -0.04 2.70 2.64 3bnjA1 GLU 257 H -0.04 0.59 -0.20 -0.55 8.60 8.40 3bnjA1 GLU 257 HA -0.04 -0.01 0.32 -0.75 4.29 3.80 3bnjA1 GLU 257 HB2 -0.06 0.06 0.14 -0.04 2.09 2.19 3bnjA1 GLU 257 HB3 -0.15 0.11 0.14 -0.04 1.99 2.06 3bnjA1 GLU 257 HG2 -0.08 -0.00 -0.11 -0.04 2.34 2.10 3bnjA1 GLU 257 HG3 -0.05 -0.05 0.05 -0.04 2.34 2.25 3bnjA1 ILE 258 H -0.10 0.33 -0.33 -0.55 8.25 7.60 3bnjA1 ILE 258 HA -0.05 0.14 0.72 -0.75 4.18 4.23 3bnjA1 ILE 258 HB -0.03 -0.04 0.12 -0.04 1.89 1.90 3bnjA1 ILE 258 HG12 -0.27 0.26 0.05 -0.04 1.49 1.48 3bnjA1 ILE 258 HG13 0.04 0.03 -0.12 -0.04 1.21 1.12 3bnjA1 ILE 258 HG23 -0.24 -0.01 -0.06 -0.04 0.93 0.59 3bnjA1 ILE 258 HD13 -0.22 -0.04 -0.07 -0.04 0.88 0.51 3bnjA1 ASN 259 H -0.01 0.38 -0.56 -0.55 8.53 7.79 3bnjA1 ASN 259 HA -0.02 0.04 0.31 -0.75 4.76 4.33 3bnjA1 ASN 259 HB2 -0.01 0.07 -0.12 -0.04 2.88 2.79 3bnjA1 ASN 259 HB3 -0.03 -0.08 0.14 -0.04 2.79 2.78 3bnjA1 ASN 259 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 3bnjA1 ASN 259 HD22 -0.01 -0.02 -0.18 -0.04 7.74 7.49 3bnjA1 PHE 260 H 0.12 0.50 -0.10 -0.55 8.34 8.31 3bnjA1 PHE 260 HA -0.06 0.10 0.43 -0.75 4.62 4.35 3bnjA1 PHE 260 HB2 -0.04 0.01 -0.05 -0.04 3.15 3.03 3bnjA1 PHE 260 HB3 -0.04 -0.07 0.01 -0.04 3.06 2.92 3bnjA1 PHE 260 HD2 -0.29 -0.01 -0.14 -0.04 7.28 6.79 3bnjA1 PHE 260 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.26 3bnjA1 PHE 260 HZ 0.17 -0.06 0.02 -0.04 7.32 7.40 3bnjA1 ALA 261 H -0.91 0.26 0.17 -0.55 8.40 7.38 3bnjA1 ALA 261 HA -0.47 0.17 0.52 -0.75 4.34 3.81 3bnjA1 ALA 261 HB3 -0.33 0.01 -0.07 -0.04 1.41 0.99 3bnjA1 ASP 262 H -0.32 0.44 0.33 -0.55 8.40 8.31 3bnjA1 ASP 262 HA -0.13 0.09 0.73 -0.75 4.63 4.56 3bnjA1 ASP 262 HB2 0.17 -0.01 0.08 -0.04 2.71 2.90 3bnjA1 ASP 262 HB3 0.11 -0.00 0.03 -0.04 2.70 2.81 3bnjA1 TRP 263 H -0.16 0.33 0.08 -0.55 7.97 7.67 3bnjA1 TRP 263 HA -0.06 0.12 0.32 -0.75 4.62 4.25 3bnjA1 TRP 263 HB2 0.06 0.10 0.09 -0.04 3.23 3.45 3bnjA1 TRP 263 HB3 0.15 0.04 -0.23 -0.04 3.23 3.15 3bnjA1 TRP 263 HD1 -0.02 0.24 -0.37 -0.04 7.22 7.04 3bnjA1 TRP 263 HE1 -0.17 0.34 -0.21 -0.04 10.20 10.12 3bnjA1 TRP 263 HE3 -0.66 -0.12 -0.31 -0.04 7.59 6.46 3bnjA1 TRP 263 HZ2 0.26 0.34 0.04 -0.04 7.44 8.03 3bnjA1 TRP 263 HZ3 -0.47 -0.10 -0.54 -0.04 7.13 5.98 3bnjA1 TRP 263 HH2 0.19 0.02 -0.19 -0.04 7.19 7.17 3bnjA1 THR 264 H 0.12 0.21 0.09 -0.55 8.28 8.15 3bnjA1 THR 264 HA -0.26 0.22 0.78 -0.75 4.39 4.37 3bnjA1 THR 264 HB 0.01 -0.01 0.09 -0.04 4.32 4.37 3bnjA1 THR 264 HG23 -0.04 0.05 -0.21 -0.04 1.22 0.97 3bnjA1 HIS 265 H -0.21 0.62 0.11 -0.55 8.41 8.39 3bnjA1 HIS 265 HA 0.07 0.23 0.20 -0.75 4.63 4.37 3bnjA1 HIS 265 HB2 -0.26 0.17 0.14 -0.04 3.26 3.27 3bnjA1 HIS 265 HB3 -0.07 -0.41 0.14 -0.04 3.20 2.83 3bnjA1 HIS 265 HD2 0.06 0.09 0.04 -0.04 6.97 7.11 3bnjA1 HIS 265 HE1 -0.30 0.05 0.05 -0.04 7.75 7.51 3bnjA1 GLY 266 H -0.27 0.66 0.03 -0.55 8.43 8.30 3bnjA1 GLY 266 HA2 0.04 0.12 0.29 -0.51 4.01 3.95 3bnjA1 GLY 266 HA3 -0.03 -0.02 0.13 -0.51 4.01 3.59 3bnjA1 ILE 267 H 0.20 -0.07 -0.26 -0.55 8.25 7.57 3bnjA1 ILE 267 HA 0.08 0.28 0.90 -0.75 4.18 4.68 3bnjA1 ILE 267 HB 0.29 -0.08 0.01 -0.04 1.89 2.07 3bnjA1 ILE 267 HG12 0.06 0.16 -0.06 -0.04 1.49 1.60 3bnjA1 ILE 267 HG13 0.03 -0.14 -0.21 -0.04 1.21 0.85 3bnjA1 ILE 267 HG23 0.09 0.02 -0.15 -0.04 0.93 0.86 3bnjA1 ILE 267 HD13 0.07 0.00 -0.12 -0.04 0.88 0.79 3bnjA1 SER 268 H 0.52 -0.05 -0.01 -0.55 8.46 8.37 3bnjA1 SER 268 HA 0.06 0.24 0.54 -0.75 4.49 4.58 3bnjA1 SER 268 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 3bnjA1 SER 268 HB3 0.11 0.06 0.15 -0.04 3.93 4.21 3bnjA1 LYS 269 H 0.13 0.30 -0.25 -0.55 8.42 8.04 3bnjA1 LYS 269 HA 0.01 0.16 0.16 -0.75 4.32 3.90 3bnjA1 LYS 269 HB2 -0.01 0.14 -0.31 -0.04 1.87 1.65 3bnjA1 LYS 269 HB3 -0.03 -0.07 0.12 -0.04 1.79 1.77 3bnjA1 LYS 269 HG2 -0.00 -0.01 -0.16 -0.04 1.46 1.25 3bnjA1 LYS 269 HG3 -0.00 -0.05 -0.08 -0.04 1.46 1.29 3bnjA1 LYS 269 HD2 0.04 0.42 -0.11 -0.04 1.69 2.00 3bnjA1 LYS 269 HD3 0.04 -0.03 -0.54 -0.04 1.68 1.11 3bnjA1 LYS 269 HE2 0.01 -0.11 -0.08 -0.04 2.99 2.78 3bnjA1 LYS 269 HE3 0.03 0.04 -0.06 -0.04 2.99 2.95 3bnjA1 THR 270 H 0.01 -0.10 -0.34 -0.55 8.28 7.30 3bnjA1 THR 270 HA -0.11 0.19 0.56 -0.75 4.39 4.27 3bnjA1 THR 270 HB -0.10 -0.10 -0.01 -0.04 4.32 4.06 3bnjA1 THR 270 HG23 -0.18 0.01 -0.12 -0.04 1.22 0.89 3bnjA1 PRO 271 HA -0.30 0.11 0.73 -0.51 4.44 4.48 3bnjA1 PRO 271 HB2 -0.22 0.07 0.01 -0.04 2.28 2.11 3bnjA1 PRO 271 HB3 -0.18 0.04 0.05 -0.04 2.02 1.89 3bnjA1 PRO 271 HG2 -0.18 -0.00 0.09 -0.04 2.03 1.90 3bnjA1 PRO 271 HG3 -0.14 0.04 0.06 -0.04 2.03 1.95 3bnjA1 PRO 271 HD2 -0.16 0.03 0.16 -0.04 3.68 3.66 3bnjA1 PRO 271 HD3 -0.13 0.22 0.20 -0.04 3.65 3.90 3bnjA1 MET 272 H -0.66 0.70 0.37 -0.55 8.47 8.34 3bnjA1 MET 272 HA -0.43 0.11 0.56 -0.75 4.52 4.02 3bnjA1 MET 272 HB2 -2.60 -0.01 -0.02 -0.04 2.15 -0.52 3bnjA1 MET 272 HB3 -1.42 0.01 -0.09 -0.04 2.03 0.50 3bnjA1 MET 272 HG2 -0.78 0.23 -0.05 -0.04 2.63 2.00 3bnjA1 MET 272 HG3 -1.00 0.03 -0.08 -0.04 2.56 1.47 3bnjA1 MET 272 HE3 0.08 0.04 -0.03 -0.04 2.10 2.15 3bnjA1 LEU 273 H -0.17 0.24 0.20 -0.55 8.37 8.09 3bnjA1 LEU 273 HA -0.20 0.03 0.94 -0.75 4.35 4.36 3bnjA1 LEU 273 HB2 0.03 -0.03 0.07 -0.04 1.64 1.67 3bnjA1 LEU 273 HB3 -0.48 0.02 -0.07 -0.04 1.64 1.06 3bnjA1 LEU 273 HG -0.31 0.06 -0.22 -0.04 1.64 1.13 3bnjA1 LEU 273 HD13 -0.70 -0.00 -0.07 -0.04 0.93 0.12 3bnjA1 LEU 273 HD23 -0.67 0.03 -0.11 -0.04 0.89 0.10 3bnjA1 LYS 274 H 0.03 0.18 0.10 -0.55 8.42 8.17 3bnjA1 LYS 274 HA 0.17 0.14 0.78 -0.75 4.32 4.66 3bnjA1 LYS 274 HB2 -0.45 -0.00 -0.04 -0.04 1.87 1.34 3bnjA1 LYS 274 HB3 -0.21 0.01 0.08 -0.04 1.79 1.63 3bnjA1 LYS 274 HG2 -0.59 -0.03 -0.11 -0.04 1.46 0.69 3bnjA1 LYS 274 HG3 -0.52 0.15 -0.39 -0.04 1.46 0.66 3bnjA1 LYS 274 HD2 -0.42 -0.00 0.02 -0.04 1.69 1.25 3bnjA1 LYS 274 HD3 -1.37 -0.04 -0.07 -0.04 1.68 0.16 3bnjA1 LYS 274 HE2 -3.24 -0.05 -0.05 -0.04 2.99 -0.39 3bnjA1 LYS 274 HE3 -2.75 -0.04 -0.03 -0.04 2.99 0.13 3bnjA1 ALA 275 H 0.07 0.16 0.08 -0.55 8.40 8.16 3bnjA1 ALA 275 HA 0.08 0.13 0.70 -0.75 4.34 4.49 3bnjA1 ALA 275 HB3 -0.29 0.01 -0.16 -0.04 1.41 0.94 3bnjA1 GLN 276 H -0.16 0.19 0.10 -0.55 8.47 8.05 3bnjA1 GLN 276 HA -0.31 0.18 0.81 -0.75 4.36 4.29 3bnjA1 GLN 276 HB2 -0.63 -0.04 0.16 -0.04 2.15 1.60 3bnjA1 GLN 276 HB3 -0.95 0.06 0.00 -0.04 2.02 1.09 3bnjA1 GLN 276 HG2 -0.07 0.00 -0.03 -0.04 2.40 2.27 3bnjA1 GLN 276 HG3 -0.38 0.08 -0.06 -0.04 2.39 1.99 3bnjA1 GLN 276 HE21 -0.36 0.02 -0.06 -0.04 6.97 6.52 3bnjA1 GLN 276 HE22 -0.17 -0.03 -0.09 -0.04 7.69 7.36 3bnjA1 HIS 277 H -0.01 0.23 -0.12 -0.55 8.41 7.97 3bnjA1 HIS 277 HA 0.17 0.03 -0.13 -0.75 4.63 3.95 3bnjA1 HIS 277 HB2 0.28 -0.14 0.09 -0.04 3.26 3.45 3bnjA1 HIS 277 HB3 0.26 0.11 0.12 -0.04 3.20 3.65 3bnjA1 HIS 277 HD2 0.25 0.02 0.01 -0.04 6.97 7.20 3bnjA1 HIS 277 HE1 0.40 0.13 0.09 -0.04 7.75 8.33 3bnjA1 PRO 278 HA 0.35 -0.03 0.56 -0.51 4.44 4.81 3bnjA1 PRO 278 HB2 0.14 -0.06 0.19 -0.04 2.28 2.51 3bnjA1 PRO 278 HB3 0.15 0.06 0.09 -0.04 2.02 2.28 3bnjA1 PRO 278 HG2 0.09 0.02 -0.01 -0.04 2.03 2.09 3bnjA1 PRO 278 HG3 -0.03 0.10 0.05 -0.04 2.03 2.11 3bnjA1 PRO 278 HD2 0.10 -0.04 -0.27 -0.04 3.68 3.43 3bnjA1 PRO 278 HD3 0.01 0.09 -0.59 -0.04 3.65 3.11 3bnjA1 ASP 279 H 0.41 0.67 -0.50 -0.55 8.40 8.43 3bnjA1 ASP 279 HA 0.30 -0.04 0.14 -0.75 4.63 4.29 3bnjA1 ASP 279 HB2 0.34 0.18 0.14 -0.04 2.71 3.32 3bnjA1 ASP 279 HB3 0.24 -0.05 0.01 -0.04 2.70 2.85 3bnjA1 TRP 280 H 0.50 0.70 0.16 -0.55 7.97 8.79 3bnjA1 TRP 280 HA 0.12 0.04 0.45 -0.75 4.62 4.48 3bnjA1 TRP 280 HB2 0.12 0.03 0.07 -0.04 3.23 3.41 3bnjA1 TRP 280 HB3 0.23 0.02 0.10 -0.04 3.23 3.54 3bnjA1 TRP 280 HD1 -0.07 -0.02 -0.06 -0.04 7.22 7.02 3bnjA1 TRP 280 HE1 0.06 -0.02 -0.10 -0.04 10.20 10.10 3bnjA1 TRP 280 HE3 -0.14 -0.03 -0.19 -0.04 7.59 7.19 3bnjA1 TRP 280 HZ2 -0.35 0.01 -0.07 -0.04 7.44 6.99 3bnjA1 TRP 280 HZ3 -1.28 0.02 -0.10 -0.04 7.13 5.73 3bnjA1 TRP 280 HH2 -1.59 0.04 -0.08 -0.04 7.19 5.52 3bnjA1 GLU 281 H 0.43 0.06 -0.18 -0.55 8.60 8.36 3bnjA1 GLU 281 HA -0.31 0.06 0.31 -0.75 4.29 3.60 3bnjA1 GLU 281 HB2 0.15 -0.01 0.10 -0.04 2.09 2.28 3bnjA1 GLU 281 HB3 -0.04 0.25 0.06 -0.04 1.99 2.21 3bnjA1 GLU 281 HG2 0.01 0.09 0.04 -0.04 2.34 2.45 3bnjA1 GLU 281 HG3 0.05 -0.01 0.03 -0.04 2.34 2.36 3bnjA1 LEU 282 H 0.09 0.52 -0.19 -0.55 8.37 8.25 3bnjA1 LEU 282 HA -0.05 0.06 0.55 -0.75 4.35 4.16 3bnjA1 LEU 282 HB2 0.11 0.19 0.13 -0.04 1.64 2.02 3bnjA1 LEU 282 HB3 0.07 -0.07 -0.04 -0.04 1.64 1.56 3bnjA1 LEU 282 HG -0.00 -0.07 0.01 -0.04 1.64 1.53 3bnjA1 LEU 282 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 3bnjA1 LEU 282 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 3bnjA1 TYR 283 H 0.12 0.56 -0.09 -0.55 8.29 8.33 3bnjA1 TYR 283 HA -0.07 -0.03 0.38 -0.75 4.56 4.09 3bnjA1 TYR 283 HB2 -0.30 -0.10 0.10 -0.04 3.06 2.72 3bnjA1 TYR 283 HB3 -0.19 0.18 0.26 -0.04 2.98 3.20 3bnjA1 TYR 283 HD2 -0.45 0.05 0.01 -0.04 7.15 6.71 3bnjA1 TYR 283 HE2 -0.13 0.08 -0.11 -0.04 6.85 6.65 3bnjA1 LYS 284 H -0.47 0.54 -0.34 -0.55 8.42 7.60 3bnjA1 LYS 284 HA -0.74 0.01 0.44 -0.75 4.32 3.28 3bnjA1 LYS 284 HB2 -0.60 0.26 0.09 -0.04 1.87 1.58 3bnjA1 LYS 284 HB3 -0.43 -0.04 -0.01 -0.04 1.79 1.27 3bnjA1 LYS 284 HG2 -1.31 -0.03 -0.00 -0.04 1.46 0.07 3bnjA1 LYS 284 HG3 -1.92 -0.06 -0.04 -0.04 1.46 -0.60 3bnjA1 LYS 284 HD2 -0.35 -0.02 -0.02 -0.04 1.69 1.26 3bnjA1 LYS 284 HD3 -0.42 0.05 0.01 -0.04 1.68 1.29 3bnjA1 LYS 284 HE2 -0.28 -0.03 -0.05 -0.04 2.99 2.59 3bnjA1 LYS 284 HE3 -0.14 -0.05 -0.04 -0.04 2.99 2.71 3bnjA1 THR 285 H -0.22 0.53 -0.33 -0.55 8.28 7.70 3bnjA1 THR 285 HA -0.16 0.16 0.79 -0.75 4.39 4.43 3bnjA1 THR 285 HB -0.09 -0.10 0.16 -0.04 4.32 4.25 3bnjA1 THR 285 HG23 -0.11 0.02 -0.00 -0.04 1.22 1.09 3bnjA1 GLY 286 H -0.24 0.38 -0.27 -0.55 8.43 7.75 3bnjA1 GLY 286 HA2 -0.11 -0.06 0.44 -0.51 4.01 3.78 3bnjA1 GLY 286 HA3 -0.11 0.43 0.55 -0.51 4.01 4.36 3bnjA1 ILE 287 H -0.14 0.13 0.25 -0.55 8.25 7.94 3bnjA1 ILE 287 HA -0.13 0.14 0.36 -0.75 4.18 3.79 3bnjA1 ILE 287 HB -0.13 0.01 0.17 -0.04 1.89 1.89 3bnjA1 ILE 287 HG12 -0.18 0.02 -0.06 -0.04 1.49 1.22 3bnjA1 ILE 287 HG13 -0.12 0.01 0.11 -0.04 1.21 1.17 3bnjA1 ILE 287 HG23 -0.30 0.01 0.07 -0.04 0.93 0.67 3bnjA1 ILE 287 HD13 -0.09 0.01 0.02 -0.04 0.88 0.78 3bnjA1 HIS 288 H -0.08 0.15 -0.03 -0.55 8.41 7.91 3bnjA1 HIS 288 HA -0.02 0.07 0.38 -0.75 4.63 4.31 3bnjA1 HIS 288 HB2 0.00 0.02 0.12 -0.04 3.26 3.36 3bnjA1 HIS 288 HB3 0.09 0.04 -0.04 -0.04 3.20 3.25 3bnjA1 HIS 288 HD2 0.10 0.02 -0.00 -0.04 6.97 7.04 3bnjA1 HIS 288 HE1 -0.03 0.00 0.00 -0.04 7.75 7.68 3bnjA1 GLY 289 H -0.21 0.15 -0.16 -0.55 8.43 7.66 3bnjA1 GLY 289 HA2 -0.52 0.06 0.41 -0.51 4.01 3.44 3bnjA1 GLY 289 HA3 -0.90 0.26 0.27 -0.51 4.01 3.12 3bnjA1 GLN 290 H -0.20 0.52 -0.20 -0.55 8.47 8.04 3bnjA1 GLN 290 HA -0.13 0.04 0.44 -0.75 4.36 3.96 3bnjA1 GLN 290 HB2 -0.12 0.01 0.14 -0.04 2.15 2.14 3bnjA1 GLN 290 HB3 -0.09 -0.08 0.01 -0.04 2.02 1.83 3bnjA1 GLN 290 HG2 -0.11 -0.06 0.01 -0.04 2.40 2.21 3bnjA1 GLN 290 HG3 -0.17 0.18 -0.13 -0.04 2.39 2.23 3bnjA1 GLN 290 HE21 -0.08 -0.08 -0.01 -0.04 6.97 6.77 3bnjA1 GLN 290 HE22 -0.09 -0.01 -0.00 -0.04 7.69 7.55 3bnjA1 LYS 291 H -0.08 0.50 -0.19 -0.55 8.42 8.10 3bnjA1 LYS 291 HA -0.03 0.06 0.52 -0.75 4.32 4.12 3bnjA1 LYS 291 HB2 -0.02 0.04 0.14 -0.04 1.87 1.99 3bnjA1 LYS 291 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.82 3bnjA1 LYS 291 HG2 -0.08 0.15 0.07 -0.04 1.46 1.55 3bnjA1 LYS 291 HG3 -0.08 -0.08 0.00 -0.04 1.46 1.26 3bnjA1 LYS 291 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 3bnjA1 LYS 291 HD3 -0.04 0.05 -0.05 -0.04 1.68 1.59 3bnjA1 LYS 291 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3bnjA1 LYS 291 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.86 3bnjA1 GLY 292 H -0.03 0.38 -0.61 -0.55 8.43 7.62 3bnjA1 GLY 292 HA2 0.03 0.03 0.20 -0.51 4.01 3.76 3bnjA1 GLY 292 HA3 0.03 0.02 0.44 -0.51 4.01 3.99 3bnjA1 VAL 293 H 0.08 0.46 -0.13 -0.55 8.24 8.10 3bnjA1 VAL 293 HA 0.09 0.02 0.56 -0.75 4.13 4.04 3bnjA1 VAL 293 HB 0.21 -0.07 -0.03 -0.04 2.12 2.19 3bnjA1 VAL 293 HG13 0.09 0.01 -0.11 -0.04 0.97 0.93 3bnjA1 VAL 293 HG23 0.17 0.02 -0.03 -0.04 0.95 1.07 3bnjA1 SER 294 H 0.07 0.09 0.13 -0.55 8.46 8.20 3bnjA1 SER 294 HA 0.14 0.17 0.46 -0.75 4.49 4.51 3bnjA1 SER 294 HB2 0.00 -0.03 -0.24 -0.04 3.95 3.65 3bnjA1 SER 294 HB3 0.05 0.20 0.01 -0.04 3.93 4.15 3bnjA1 CYS 295 H -0.18 0.17 0.15 -0.55 8.50 8.10 3bnjA1 CYS 295 HA -0.13 0.07 0.41 -0.75 4.58 4.18 3bnjA1 CYS 295 HB2 -0.10 0.13 0.15 -0.04 2.97 3.10 3bnjA1 CYS 295 HB3 -0.15 -0.00 0.08 -0.04 2.97 2.86 3bnjA1 ALA 296 H -0.05 0.27 -0.21 -0.55 8.40 7.87 3bnjA1 ALA 296 HA -0.05 0.03 0.27 -0.75 4.34 3.83 3bnjA1 ALA 296 HB3 -0.09 0.04 0.06 -0.04 1.41 1.38 3bnjA1 ASP 297 H -0.04 0.14 -0.39 -0.55 8.40 7.55 3bnjA1 ASP 297 HA -0.14 0.06 0.32 -0.75 4.63 4.11 3bnjA1 ASP 297 HB2 0.00 0.14 0.08 -0.04 2.71 2.90 3bnjA1 ASP 297 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.71 3bnjA1 CYS 298 H -0.05 0.23 -0.23 -0.55 8.50 7.90 3bnjA1 CYS 298 HA -0.10 0.30 0.88 -0.75 4.58 4.90 3bnjA1 CYS 298 HB2 -0.19 0.00 0.07 -0.04 2.97 2.82 3bnjA1 CYS 298 HB3 -0.28 -0.10 0.01 -0.04 2.97 2.56 3bnjA1 HIS 299 H 0.00 0.49 0.07 -0.55 8.41 8.42 3bnjA1 HIS 299 HA -0.07 0.10 0.61 -0.75 4.63 4.51 3bnjA1 HIS 299 HB2 -0.09 0.08 0.01 -0.04 3.26 3.22 3bnjA1 HIS 299 HB3 -0.08 -0.08 0.03 -0.04 3.20 3.03 3bnjA1 HIS 299 HD2 -0.09 0.03 0.08 -0.04 6.97 6.95 3bnjA1 HIS 299 HE1 0.01 -0.05 0.06 -0.04 7.75 7.73 3bnjA1 MET 300 H -0.05 0.37 -0.17 -0.55 8.47 8.07 3bnjA1 MET 300 HA -0.04 0.31 0.69 -0.75 4.52 4.73 3bnjA1 MET 300 HB2 -0.11 -0.14 0.13 -0.04 2.15 1.99 3bnjA1 MET 300 HB3 -0.13 -0.09 0.05 -0.04 2.03 1.81 3bnjA1 MET 300 HG2 -0.10 0.23 -0.02 -0.04 2.63 2.69 3bnjA1 MET 300 HG3 -0.05 -0.13 -0.45 -0.04 2.56 1.90 3bnjA1 MET 300 HE3 -0.67 -0.00 -0.17 -0.04 2.10 1.22 3bnjA1 PRO 301 HA -0.19 0.09 0.31 -0.51 4.44 4.14 3bnjA1 PRO 301 HB2 0.01 0.03 -0.12 -0.04 2.28 2.16 3bnjA1 PRO 301 HB3 -0.04 0.26 -0.06 -0.04 2.02 2.14 3bnjA1 PRO 301 HG2 -0.00 -0.09 -0.09 -0.04 2.03 1.81 3bnjA1 PRO 301 HG3 -0.03 0.02 -0.14 -0.04 2.03 1.83 3bnjA1 PRO 301 HD2 -0.02 0.11 -0.21 -0.04 3.68 3.51 3bnjA1 PRO 301 HD3 -0.06 0.21 -0.51 -0.04 3.65 3.25 3bnjA1 TYR 302 H -0.04 0.12 0.18 -0.55 8.29 8.00 3bnjA1 TYR 302 HA 0.09 0.26 0.70 -0.75 4.56 4.86 3bnjA1 TYR 302 HB2 0.05 -0.02 0.06 -0.04 3.06 3.11 3bnjA1 TYR 302 HB3 0.06 -0.03 -0.12 -0.04 2.98 2.85 3bnjA1 TYR 302 HD2 0.07 0.02 -0.18 -0.04 7.15 7.02 3bnjA1 TYR 302 HE2 0.07 -0.02 -0.09 -0.04 6.85 6.77 3bnjA1 THR 303 H 0.28 0.72 0.35 -0.55 8.28 9.08 3bnjA1 THR 303 HA 0.14 0.14 0.73 -0.75 4.39 4.64 3bnjA1 THR 303 HB 0.20 -0.03 0.10 -0.04 4.32 4.54 3bnjA1 THR 303 HG23 0.12 -0.01 -0.19 -0.04 1.22 1.10 3bnjA1 GLN 304 H 0.10 0.18 0.06 -0.55 8.47 8.26 3bnjA1 GLN 304 HA 0.05 0.19 0.87 -0.75 4.36 4.71 3bnjA1 GLN 304 HB2 0.03 -0.02 0.01 -0.04 2.15 2.14 3bnjA1 GLN 304 HB3 0.05 -0.03 0.12 -0.04 2.02 2.11 3bnjA1 GLN 304 HG2 0.01 -0.04 -0.06 -0.04 2.40 2.26 3bnjA1 GLN 304 HG3 0.02 0.04 -0.24 -0.04 2.39 2.17 3bnjA1 GLN 304 HE21 -0.06 -0.06 -0.41 -0.04 6.97 6.39 3bnjA1 GLN 304 HE22 -0.02 0.40 -0.37 -0.04 7.69 7.66 3bnjA1 GLU 305 H 0.08 0.95 0.19 -0.55 8.60 9.26 3bnjA1 GLU 305 HA 0.08 0.10 0.84 -0.75 4.29 4.56 3bnjA1 GLU 305 HB2 0.29 0.02 0.11 -0.04 2.09 2.48 3bnjA1 GLU 305 HB3 0.14 -0.04 0.05 -0.04 1.99 2.11 3bnjA1 GLU 305 HG2 0.10 0.04 -0.06 -0.04 2.34 2.38 3bnjA1 GLU 305 HG3 0.19 -0.03 -0.49 -0.04 2.34 1.97 3bnjA1 GLY 306 H 0.04 0.18 -0.01 -0.55 8.43 8.09 3bnjA1 GLY 306 HA2 0.02 0.05 0.31 -0.51 4.01 3.89 3bnjA1 GLY 306 HA3 0.03 0.01 0.56 -0.51 4.01 4.09 3bnjA1 ALA 307 H 0.01 0.14 0.23 -0.55 8.40 8.23 3bnjA1 ALA 307 HA -0.02 0.12 0.50 -0.75 4.34 4.18 3bnjA1 ALA 307 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 3bnjA1 VAL 308 H -0.02 0.42 -0.31 -0.55 8.24 7.77 3bnjA1 VAL 308 HA -0.14 0.16 0.83 -0.75 4.13 4.22 3bnjA1 VAL 308 HB -0.08 0.04 0.08 -0.04 2.12 2.12 3bnjA1 VAL 308 HG13 -0.56 0.01 -0.09 -0.04 0.97 0.29 3bnjA1 VAL 308 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.84 3bnjA1 LYS 309 H -0.23 0.22 0.17 -0.55 8.42 8.04 3bnjA1 LYS 309 HA -0.06 0.23 0.93 -0.75 4.32 4.67 3bnjA1 LYS 309 HB2 -0.17 0.02 -0.06 -0.04 1.87 1.61 3bnjA1 LYS 309 HB3 -0.21 -0.01 0.07 -0.04 1.79 1.60 3bnjA1 LYS 309 HG2 -0.30 -0.00 -0.21 -0.04 1.46 0.91 3bnjA1 LYS 309 HG3 -0.16 -0.00 -0.14 -0.04 1.46 1.12 3bnjA1 LYS 309 HD2 -1.08 -0.01 -0.09 -0.04 1.69 0.47 3bnjA1 LYS 309 HD3 -0.36 0.01 -0.08 -0.04 1.68 1.22 3bnjA1 LYS 309 HE2 -0.34 0.00 -0.05 -0.04 2.99 2.56 3bnjA1 LYS 309 HE3 -1.01 -0.01 -0.11 -0.04 2.99 1.82 3bnjA1 TYR 310 H 0.21 0.67 0.30 -0.55 8.29 8.91 3bnjA1 TYR 310 HA 0.15 0.15 0.92 -0.75 4.56 5.02 3bnjA1 TYR 310 HB2 0.12 0.00 0.05 -0.04 3.06 3.18 3bnjA1 TYR 310 HB3 0.14 0.02 -0.11 -0.04 2.98 2.98 3bnjA1 TYR 310 HD2 0.09 0.03 -0.07 -0.04 7.15 7.15 3bnjA1 TYR 310 HE2 0.08 0.00 -0.06 -0.04 6.85 6.83 3bnjA1 SER 311 H 0.36 0.13 0.08 -0.55 8.46 8.48 3bnjA1 SER 311 HA 0.23 0.26 0.62 -0.75 4.49 4.84 3bnjA1 SER 311 HB2 0.33 -0.10 0.02 -0.04 3.95 4.15 3bnjA1 SER 311 HB3 0.03 0.17 -0.13 -0.04 3.93 3.96 3bnjA1 ASP 312 H 0.10 0.78 -0.03 -0.55 8.40 8.70 3bnjA1 ASP 312 HA 0.16 -0.06 0.52 -0.75 4.63 4.49 3bnjA1 ASP 312 HB2 0.07 0.07 0.01 -0.04 2.71 2.83 3bnjA1 ASP 312 HB3 0.04 0.07 0.03 -0.04 2.70 2.80 3bnjA1 HIS 313 H 0.30 0.10 0.11 -0.55 8.41 8.38 3bnjA1 HIS 313 HA 0.11 0.19 0.56 -0.75 4.63 4.75 3bnjA1 HIS 313 HB2 0.18 -0.04 0.10 -0.04 3.26 3.46 3bnjA1 HIS 313 HB3 0.28 -0.04 0.10 -0.04 3.20 3.49 3bnjA1 HIS 313 HD2 0.17 -0.03 -0.03 -0.04 6.97 7.03 3bnjA1 HIS 313 HE1 0.14 -0.04 -0.03 -0.04 7.75 7.77 3bnjA1 LYS 314 H 0.09 0.01 -0.40 -0.55 8.42 7.57 3bnjA1 LYS 314 HA -0.01 0.13 0.63 -0.75 4.32 4.32 3bnjA1 LYS 314 HB2 0.01 0.04 0.06 -0.04 1.87 1.94 3bnjA1 LYS 314 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 3bnjA1 LYS 314 HG2 -0.05 0.02 -0.34 -0.04 1.46 1.05 3bnjA1 LYS 314 HG3 -0.06 -0.08 -0.44 -0.04 1.46 0.84 3bnjA1 LYS 314 HD2 -0.03 -0.00 -0.05 -0.04 1.69 1.56 3bnjA1 LYS 314 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.51 3bnjA1 LYS 314 HE2 -0.06 0.20 -0.07 -0.04 2.99 3.02 3bnjA1 LYS 314 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 3bnjA1 VAL 315 H -0.03 0.32 0.02 -0.55 8.24 8.00 3bnjA1 VAL 315 HA -0.02 0.29 0.44 -0.75 4.13 4.09 3bnjA1 VAL 315 HB -0.28 -0.09 0.18 -0.04 2.12 1.89 3bnjA1 VAL 315 HG13 -0.24 -0.02 -0.12 -0.04 0.97 0.55 3bnjA1 VAL 315 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 3bnjA1 GLY 316 H 0.06 0.28 0.13 -0.55 8.43 8.36 3bnjA1 GLY 316 HA2 -0.04 0.08 0.58 -0.51 4.01 4.12 3bnjA1 GLY 316 HA3 -0.02 -0.01 0.18 -0.51 4.01 3.65 3bnjA1 ASN 317 H -0.01 0.15 0.08 -0.55 8.53 8.20 3bnjA1 ASN 317 HA 0.02 0.19 0.63 -0.75 4.76 4.84 3bnjA1 ASN 317 HB2 -0.02 0.07 0.08 -0.04 2.88 2.97 3bnjA1 ASN 317 HB3 -0.04 -0.02 0.18 -0.04 2.79 2.88 3bnjA1 ASN 317 HD21 -0.06 0.03 -0.03 -0.04 7.03 6.93 3bnjA1 ASN 317 HD22 -0.05 0.04 -0.01 -0.04 7.74 7.69 3bnjA1 PRO 318 HA -0.13 0.18 0.33 -0.51 4.44 4.32 3bnjA1 PRO 318 HB2 -0.29 -0.05 -0.04 -0.04 2.28 1.86 3bnjA1 PRO 318 HB3 -0.27 0.28 0.08 -0.04 2.02 2.07 3bnjA1 PRO 318 HG2 -0.72 -0.02 -0.01 -0.04 2.03 1.25 3bnjA1 PRO 318 HG3 -0.80 0.14 -0.10 -0.04 2.03 1.23 3bnjA1 PRO 318 HD2 -0.18 0.01 0.19 -0.04 3.68 3.66 3bnjA1 PRO 318 HD3 -0.02 0.39 0.40 -0.04 3.65 4.38 3bnjA1 LEU 319 H -0.13 0.10 -0.42 -0.55 8.37 7.37 3bnjA1 LEU 319 HA -0.11 0.08 0.38 -0.75 4.35 3.95 3bnjA1 LEU 319 HB2 -0.09 0.02 -0.04 -0.04 1.64 1.49 3bnjA1 LEU 319 HB3 -0.08 0.01 0.07 -0.04 1.64 1.59 3bnjA1 LEU 319 HG -0.21 -0.02 -0.01 -0.04 1.64 1.35 3bnjA1 LEU 319 HD13 -0.10 0.01 -0.01 -0.04 0.93 0.79 3bnjA1 LEU 319 HD23 -0.21 0.01 -0.08 -0.04 0.89 0.56 3bnjA1 ASP 320 H -0.07 0.50 -0.32 -0.55 8.40 7.96 3bnjA1 ASP 320 HA -0.04 0.07 0.60 -0.75 4.63 4.50 3bnjA1 ASP 320 HB2 -0.04 0.25 0.09 -0.04 2.71 2.97 3bnjA1 ASP 320 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.68 3bnjA1 ASN 321 H -0.06 0.43 -0.49 -0.55 8.53 7.87 3bnjA1 ASN 321 HA -0.02 0.11 0.78 -0.75 4.76 4.87 3bnjA1 ASN 321 HB2 -0.03 0.04 -0.26 -0.04 2.88 2.59 3bnjA1 ASN 321 HB3 -0.04 0.11 0.09 -0.04 2.79 2.91 3bnjA1 ASN 321 HD21 0.01 0.02 -0.03 -0.04 7.03 6.98 3bnjA1 ASN 321 HD22 -0.02 0.12 -0.02 -0.04 7.74 7.78 3bnjA1 MET 322 H -0.03 0.22 -0.04 -0.55 8.47 8.08 3bnjA1 MET 322 HA -0.04 0.16 0.24 -0.75 4.52 4.13 3bnjA1 MET 322 HB2 -0.02 -0.02 0.13 -0.04 2.15 2.20 3bnjA1 MET 322 HB3 -0.02 -0.00 0.04 -0.04 2.03 2.01 3bnjA1 MET 322 HG2 -0.07 0.03 -0.01 -0.04 2.63 2.54 3bnjA1 MET 322 HG3 -0.05 0.14 0.08 -0.04 2.56 2.68 3bnjA1 MET 322 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.02 3bnjA1 ASP 323 H -0.00 0.12 -0.05 -0.55 8.40 7.92 3bnjA1 ASP 323 HA 0.02 0.06 0.42 -0.75 4.63 4.38 3bnjA1 ASP 323 HB2 0.01 -0.04 0.12 -0.04 2.71 2.76 3bnjA1 ASP 323 HB3 0.01 0.05 0.02 -0.04 2.70 2.75 3bnjA1 LYS 324 H 0.01 0.13 -0.28 -0.55 8.42 7.72 3bnjA1 LYS 324 HA 0.03 0.13 0.62 -0.75 4.32 4.35 3bnjA1 LYS 324 HB2 0.01 0.09 0.07 -0.04 1.87 1.99 3bnjA1 LYS 324 HB3 0.02 0.07 -0.03 -0.04 1.79 1.81 3bnjA1 LYS 324 HG2 0.03 -0.15 -0.06 -0.04 1.46 1.23 3bnjA1 LYS 324 HG3 0.03 0.00 -0.04 -0.04 1.46 1.41 3bnjA1 LYS 324 HD2 0.07 0.25 0.01 -0.04 1.69 1.97 3bnjA1 LYS 324 HD3 0.05 -0.00 0.00 -0.04 1.68 1.69 3bnjA1 LYS 324 HE2 0.04 -0.06 -0.03 -0.04 2.99 2.89 3bnjA1 LYS 324 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 3bnjA1 SER 325 H -0.02 0.28 0.09 -0.55 8.46 8.26 3bnjA1 SER 325 HA -0.04 0.25 0.61 -0.75 4.49 4.56 3bnjA1 SER 325 HB2 -0.07 -0.07 0.05 -0.04 3.95 3.81 3bnjA1 SER 325 HB3 -0.12 -0.07 0.14 -0.04 3.93 3.84 3bnjA1 CYS 326 H 0.01 0.49 0.08 -0.55 8.50 8.54 3bnjA1 CYS 326 HA 0.11 0.21 0.94 -0.75 4.58 5.09 3bnjA1 CYS 326 HB2 0.03 0.03 0.06 -0.04 2.97 3.05 3bnjA1 CYS 326 HB3 0.09 -0.02 0.00 -0.04 2.97 3.00 3bnjA1 MET 327 H 0.05 0.37 0.13 -0.55 8.47 8.47 3bnjA1 MET 327 HA 0.10 0.16 0.28 -0.75 4.52 4.30 3bnjA1 MET 327 HB2 0.04 0.16 0.23 -0.04 2.15 2.54 3bnjA1 MET 327 HB3 0.04 0.02 0.17 -0.04 2.03 2.23 3bnjA1 MET 327 HG2 0.03 -0.02 -0.23 -0.04 2.63 2.38 3bnjA1 MET 327 HG3 0.03 -0.10 -0.06 -0.04 2.56 2.38 3bnjA1 MET 327 HE3 0.02 -0.06 -0.15 -0.04 2.10 1.86 3bnjA1 ASN 328 H 0.05 0.14 -0.35 -0.55 8.53 7.82 3bnjA1 ASN 328 HA 0.03 0.10 0.68 -0.75 4.76 4.82 3bnjA1 ASN 328 HB2 0.04 0.06 -0.02 -0.04 2.88 2.92 3bnjA1 ASN 328 HB3 0.04 -0.02 -0.01 -0.04 2.79 2.77 3bnjA1 ASN 328 HD21 0.07 -0.03 0.04 -0.04 7.03 7.06 3bnjA1 ASN 328 HD22 0.08 -0.02 0.03 -0.04 7.74 7.78 3bnjA1 CYS 329 H 0.03 0.28 -0.09 -0.55 8.50 8.17 3bnjA1 CYS 329 HA -0.07 0.19 0.89 -0.75 4.58 4.84 3bnjA1 CYS 329 HB2 -0.17 0.07 0.02 -0.04 2.97 2.85 3bnjA1 CYS 329 HB3 -0.19 -0.05 0.07 -0.04 2.97 2.76 3bnjA1 HIS 330 H 0.07 0.14 0.12 -0.55 8.41 8.20 3bnjA1 HIS 330 HA 0.04 0.11 0.99 -0.75 4.63 5.01 3bnjA1 HIS 330 HB2 0.05 -0.03 -0.03 -0.04 3.26 3.21 3bnjA1 HIS 330 HB3 0.05 0.10 0.00 -0.04 3.20 3.31 3bnjA1 HIS 330 HD2 0.10 0.08 0.03 -0.04 6.97 7.15 3bnjA1 HIS 330 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.71 3bnjA1 ARG 331 H 0.11 0.08 0.13 -0.55 8.46 8.22 3bnjA1 ARG 331 HA 0.05 0.18 0.74 -0.75 4.34 4.57 3bnjA1 ARG 331 HB2 0.05 -0.02 0.03 -0.04 1.90 1.91 3bnjA1 ARG 331 HB3 0.03 -0.07 0.14 -0.04 1.80 1.87 3bnjA1 ARG 331 HG2 0.03 0.09 -0.20 -0.04 1.67 1.55 3bnjA1 ARG 331 HG3 0.03 0.02 -0.00 -0.04 1.67 1.68 3bnjA1 ARG 331 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 3bnjA1 ARG 331 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3bnjA1 GLU 332 H 0.04 0.06 0.10 -0.55 8.60 8.25 3bnjA1 GLU 332 HA 0.03 -0.01 0.36 -0.75 4.29 3.91 3bnjA1 GLU 332 HB2 0.02 -0.18 0.16 -0.04 2.09 2.06 3bnjA1 GLU 332 HB3 0.03 0.01 0.06 -0.04 1.99 2.04 3bnjA1 GLU 332 HG2 0.03 -0.04 -0.08 -0.04 2.34 2.22 3bnjA1 GLU 332 HG3 0.05 0.15 -0.53 -0.04 2.34 1.97 3bnjA1 SER 333 H 0.02 0.07 0.13 -0.55 8.46 8.13 3bnjA1 SER 333 HA 0.02 0.11 0.06 -0.75 4.49 3.92 3bnjA1 SER 333 HB2 0.01 -0.08 0.16 -0.04 3.95 4.00 3bnjA1 SER 333 HB3 0.01 0.12 0.15 -0.04 3.93 4.17 3bnjA1 GLU 334 H 0.01 0.17 0.15 -0.55 8.60 8.38 3bnjA1 GLU 334 HA -0.00 0.18 0.59 -0.75 4.29 4.30 3bnjA1 GLU 334 HB2 -0.00 -0.02 0.14 -0.04 2.09 2.16 3bnjA1 GLU 334 HB3 -0.01 0.05 0.06 -0.04 1.99 2.04 3bnjA1 GLU 334 HG2 0.00 0.05 0.00 -0.04 2.34 2.35 3bnjA1 GLU 334 HG3 0.01 0.01 0.08 -0.04 2.34 2.39 3bnjA1 GLN 335 H 0.00 0.09 -0.03 -0.55 8.47 7.99 3bnjA1 GLN 335 HA -0.01 0.12 0.35 -0.75 4.36 4.06 3bnjA1 GLN 335 HB2 -0.00 0.02 0.11 -0.04 2.15 2.24 3bnjA1 GLN 335 HB3 0.00 -0.00 0.05 -0.04 2.02 2.02 3bnjA1 GLN 335 HG2 -0.00 0.05 -0.00 -0.04 2.40 2.41 3bnjA1 GLN 335 HG3 0.00 0.01 -0.09 -0.04 2.39 2.27 3bnjA1 GLN 335 HE21 -0.01 0.05 -0.01 -0.04 6.97 6.96 3bnjA1 GLN 335 HE22 -0.00 -0.04 0.04 -0.04 7.69 7.64 3bnjA1 LYS 336 H 0.00 0.04 -0.30 -0.55 8.42 7.61 3bnjA1 LYS 336 HA 0.01 0.08 0.40 -0.75 4.32 4.06 3bnjA1 LYS 336 HB2 0.01 0.07 0.04 -0.04 1.87 1.95 3bnjA1 LYS 336 HB3 0.01 0.07 -0.02 -0.04 1.79 1.81 3bnjA1 LYS 336 HG2 0.01 0.06 0.02 -0.04 1.46 1.50 3bnjA1 LYS 336 HG3 0.01 -0.12 0.02 -0.04 1.46 1.33 3bnjA1 LYS 336 HD2 0.01 -0.11 0.05 -0.04 1.69 1.60 3bnjA1 LYS 336 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 3bnjA1 LYS 336 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 3bnjA1 LYS 336 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 3bnjA1 LEU 337 H -0.00 0.38 -0.25 -0.55 8.37 7.95 3bnjA1 LEU 337 HA -0.01 0.05 0.45 -0.75 4.35 4.09 3bnjA1 LEU 337 HB2 -0.02 0.21 0.14 -0.04 1.64 1.93 3bnjA1 LEU 337 HB3 -0.03 0.01 0.06 -0.04 1.64 1.64 3bnjA1 LEU 337 HG -0.07 -0.06 -0.01 -0.04 1.64 1.47 3bnjA1 LEU 337 HD13 -0.15 0.01 -0.00 -0.04 0.93 0.75 3bnjA1 LEU 337 HD23 -0.11 0.03 -0.05 -0.04 0.89 0.71 3bnjA1 LYS 338 H -0.01 0.67 -0.04 -0.55 8.42 8.48 3bnjA1 LYS 338 HA -0.02 0.00 0.46 -0.75 4.32 4.00 3bnjA1 LYS 338 HB2 -0.01 0.08 0.17 -0.04 1.87 2.07 3bnjA1 LYS 338 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.68 3bnjA1 LYS 338 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.39 3bnjA1 LYS 338 HG3 -0.03 0.07 0.05 -0.04 1.46 1.51 3bnjA1 LYS 338 HD2 -0.02 -0.08 -0.09 -0.04 1.69 1.46 3bnjA1 LYS 338 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 3bnjA1 LYS 338 HE2 -0.04 0.05 0.02 -0.04 2.99 2.98 3bnjA1 LYS 338 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 3bnjA1 ASP 339 H 0.01 0.52 -0.25 -0.55 8.40 8.13 3bnjA1 ASP 339 HA 0.02 0.00 0.44 -0.75 4.63 4.34 3bnjA1 ASP 339 HB2 0.02 0.15 0.20 -0.04 2.71 3.03 3bnjA1 ASP 339 HB3 0.02 -0.05 0.02 -0.04 2.70 2.66 3bnjA1 ILE 340 H 0.03 0.50 -0.12 -0.55 8.25 8.11 3bnjA1 ILE 340 HA 0.06 0.01 0.49 -0.75 4.18 3.98 3bnjA1 ILE 340 HB 0.05 0.14 0.22 -0.04 1.89 2.26 3bnjA1 ILE 340 HG12 0.03 -0.04 0.05 -0.04 1.49 1.49 3bnjA1 ILE 340 HG13 0.03 0.05 0.08 -0.04 1.21 1.32 3bnjA1 ILE 340 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.86 3bnjA1 ILE 340 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 3bnjA1 VAL 341 H 0.08 0.55 -0.10 -0.55 8.24 8.22 3bnjA1 VAL 341 HA 0.28 0.03 0.47 -0.75 4.13 4.16 3bnjA1 VAL 341 HB 0.05 0.11 0.16 -0.04 2.12 2.40 3bnjA1 VAL 341 HG13 0.18 -0.03 -0.07 -0.04 0.97 1.01 3bnjA1 VAL 341 HG23 0.03 0.05 0.04 -0.04 0.95 1.03 3bnjA1 LYS 342 H 0.09 0.54 -0.18 -0.55 8.42 8.31 3bnjA1 LYS 342 HA 0.12 -0.01 0.42 -0.75 4.32 4.09 3bnjA1 LYS 342 HB2 0.03 0.04 0.13 -0.04 1.87 2.03 3bnjA1 LYS 342 HB3 0.05 0.14 0.18 -0.04 1.79 2.13 3bnjA1 LYS 342 HG2 0.07 -0.02 -0.16 -0.04 1.46 1.31 3bnjA1 LYS 342 HG3 0.05 -0.04 0.05 -0.04 1.46 1.47 3bnjA1 LYS 342 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 3bnjA1 LYS 342 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 3bnjA1 LYS 342 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 3bnjA1 LYS 342 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 3bnjA1 GLN 343 H 0.10 0.58 -0.13 -0.55 8.47 8.47 3bnjA1 GLN 343 HA 0.07 -0.01 0.43 -0.75 4.36 4.09 3bnjA1 GLN 343 HB2 0.08 0.19 0.18 -0.04 2.15 2.56 3bnjA1 GLN 343 HB3 0.05 -0.06 0.02 -0.04 2.02 1.98 3bnjA1 GLN 343 HG2 0.03 -0.06 0.05 -0.04 2.40 2.38 3bnjA1 GLN 343 HG3 0.05 0.14 0.11 -0.04 2.39 2.64 3bnjA1 GLN 343 HE21 0.02 -0.04 -0.08 -0.04 6.97 6.84 3bnjA1 GLN 343 HE22 0.03 0.00 -0.14 -0.04 7.69 7.54 3bnjA1 LYS 344 H 0.20 0.49 -0.20 -0.55 8.42 8.35 3bnjA1 LYS 344 HA 0.16 -0.02 0.51 -0.75 4.32 4.22 3bnjA1 LYS 344 HB2 0.46 0.12 0.16 -0.04 1.87 2.58 3bnjA1 LYS 344 HB3 0.34 0.12 0.09 -0.04 1.79 2.30 3bnjA1 LYS 344 HG2 0.12 -0.09 0.08 -0.04 1.46 1.53 3bnjA1 LYS 344 HG3 0.17 0.29 0.13 -0.04 1.46 2.01 3bnjA1 LYS 344 HD2 0.25 -0.04 0.08 -0.04 1.69 1.94 3bnjA1 LYS 344 HD3 0.07 0.05 0.15 -0.04 1.68 1.90 3bnjA1 LYS 344 HE2 0.12 -0.01 -0.07 -0.04 2.99 2.98 3bnjA1 LYS 344 HE3 0.01 0.00 0.03 -0.04 2.99 3.00 3bnjA1 PHE 345 H 0.35 0.56 -0.11 -0.55 8.34 8.59 3bnjA1 PHE 345 HA -0.44 -0.02 0.43 -0.75 4.62 3.83 3bnjA1 PHE 345 HB2 -0.47 0.01 0.11 -0.04 3.15 2.77 3bnjA1 PHE 345 HB3 -0.13 0.15 0.20 -0.04 3.06 3.24 3bnjA1 PHE 345 HD2 -0.91 0.02 -0.05 -0.04 7.28 6.30 3bnjA1 PHE 345 HE2 -0.16 0.01 -0.02 -0.04 7.38 7.18 3bnjA1 PHE 345 HZ -0.08 -0.01 -0.02 -0.04 7.32 7.17 3bnjA1 GLU 346 H 0.12 0.61 -0.10 -0.55 8.60 8.68 3bnjA1 GLU 346 HA -0.07 -0.02 0.39 -0.75 4.29 3.84 3bnjA1 GLU 346 HB2 0.04 0.13 0.18 -0.04 2.09 2.40 3bnjA1 GLU 346 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 3bnjA1 GLU 346 HG2 0.08 -0.05 0.03 -0.04 2.34 2.36 3bnjA1 GLU 346 HG3 0.15 0.13 0.07 -0.04 2.34 2.64 3bnjA1 ARG 347 H 0.04 0.55 -0.16 -0.55 8.46 8.34 3bnjA1 ARG 347 HA 0.05 0.01 0.47 -0.75 4.34 4.12 3bnjA1 ARG 347 HB2 0.07 0.13 0.21 -0.04 1.90 2.27 3bnjA1 ARG 347 HB3 0.07 -0.06 0.02 -0.04 1.80 1.78 3bnjA1 ARG 347 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.61 3bnjA1 ARG 347 HG3 0.03 0.19 0.08 -0.04 1.67 1.93 3bnjA1 ARG 347 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 3bnjA1 ARG 347 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 3bnjA1 LYS 348 H -0.00 0.59 -0.08 -0.55 8.42 8.38 3bnjA1 LYS 348 HA 0.02 -0.01 0.48 -0.75 4.32 4.05 3bnjA1 LYS 348 HB2 0.09 0.03 0.14 -0.04 1.87 2.09 3bnjA1 LYS 348 HB3 -0.20 0.15 0.21 -0.04 1.79 1.90 3bnjA1 LYS 348 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.36 3bnjA1 LYS 348 HG3 0.11 -0.04 -0.02 -0.04 1.46 1.47 3bnjA1 LYS 348 HD2 -0.18 -0.01 -0.64 -0.04 1.69 0.82 3bnjA1 LYS 348 HD3 -0.03 -0.01 -0.12 -0.04 1.68 1.47 3bnjA1 LYS 348 HE2 -0.11 -0.04 -0.01 -0.04 2.99 2.78 3bnjA1 LYS 348 HE3 -0.77 0.12 0.04 -0.04 2.99 2.33 3bnjA1 GLU 349 H -0.31 0.69 -0.07 -0.55 8.60 8.36 3bnjA1 GLU 349 HA -0.19 -0.02 0.35 -0.75 4.29 3.68 3bnjA1 GLU 349 HB2 -0.17 0.12 0.17 -0.04 2.09 2.17 3bnjA1 GLU 349 HB3 -0.12 -0.05 -0.01 -0.04 1.99 1.77 3bnjA1 GLU 349 HG2 -1.21 0.14 0.07 -0.04 2.34 1.30 3bnjA1 GLU 349 HG3 -0.53 -0.04 -0.04 -0.04 2.34 1.69 3bnjA1 PHE 350 H 0.11 0.55 -0.22 -0.55 8.34 8.23 3bnjA1 PHE 350 HA -0.04 -0.01 0.43 -0.75 4.62 4.25 3bnjA1 PHE 350 HB2 -0.03 0.03 0.16 -0.04 3.15 3.26 3bnjA1 PHE 350 HB3 -0.03 0.19 0.24 -0.04 3.06 3.41 3bnjA1 PHE 350 HD2 -0.02 0.02 0.01 -0.04 7.28 7.25 3bnjA1 PHE 350 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 3bnjA1 PHE 350 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 3bnjA1 LEU 351 H 0.07 0.53 -0.07 -0.55 8.37 8.36 3bnjA1 LEU 351 HA -0.29 0.03 0.48 -0.75 4.35 3.82 3bnjA1 LEU 351 HB2 0.02 0.10 0.13 -0.04 1.64 1.84 3bnjA1 LEU 351 HB3 -0.03 -0.07 -0.00 -0.04 1.64 1.49 3bnjA1 LEU 351 HG 0.21 0.14 0.08 -0.04 1.64 2.03 3bnjA1 LEU 351 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 3bnjA1 LEU 351 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 3bnjA1 GLN 352 H -0.03 0.70 -0.10 -0.55 8.47 8.50 3bnjA1 GLN 352 HA 0.11 -0.00 0.49 -0.75 4.36 4.20 3bnjA1 GLN 352 HB2 0.03 0.02 0.05 -0.04 2.15 2.21 3bnjA1 GLN 352 HB3 -0.03 0.09 0.16 -0.04 2.02 2.20 3bnjA1 GLN 352 HG2 0.04 -0.02 -0.33 -0.04 2.40 2.05 3bnjA1 GLN 352 HG3 0.21 -0.05 -0.03 -0.04 2.39 2.48 3bnjA1 GLN 352 HE21 -0.05 0.01 -0.07 -0.04 6.97 6.82 3bnjA1 GLN 352 HE22 -0.23 -0.05 -0.09 -0.04 7.69 7.28 3bnjA1 ASP 353 H -0.05 0.68 -0.11 -0.55 8.40 8.37 3bnjA1 ASP 353 HA 0.04 -0.03 0.36 -0.75 4.63 4.25 3bnjA1 ASP 353 HB2 -0.07 0.15 0.17 -0.04 2.71 2.92 3bnjA1 ASP 353 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.60 3bnjA1 ILE 354 H -0.19 0.45 -0.18 -0.55 8.25 7.78 3bnjA1 ILE 354 HA -0.11 0.02 0.50 -0.75 4.18 3.83 3bnjA1 ILE 354 HB -0.26 0.10 0.20 -0.04 1.89 1.89 3bnjA1 ILE 354 HG12 -0.24 -0.05 0.05 -0.04 1.49 1.21 3bnjA1 ILE 354 HG13 -0.43 0.07 0.10 -0.04 1.21 0.91 3bnjA1 ILE 354 HG23 -0.14 -0.02 -0.12 -0.04 0.93 0.61 3bnjA1 ILE 354 HD13 -0.72 -0.01 -0.02 -0.04 0.88 0.08 3bnjA1 ALA 355 H -0.09 0.67 -0.07 -0.55 8.40 8.37 3bnjA1 ALA 355 HA -0.14 -0.02 0.35 -0.75 4.34 3.78 3bnjA1 ALA 355 HB3 -0.19 0.03 0.14 -0.04 1.41 1.36 3bnjA1 PHE 356 H 0.12 0.71 -0.12 -0.55 8.34 8.50 3bnjA1 PHE 356 HA -0.04 0.02 0.43 -0.75 4.62 4.28 3bnjA1 PHE 356 HB2 -0.04 0.16 0.05 -0.04 3.15 3.28 3bnjA1 PHE 356 HB3 -0.04 -0.09 -0.05 -0.04 3.06 2.84 3bnjA1 PHE 356 HD2 -0.11 0.11 -0.02 -0.04 7.28 7.22 3bnjA1 PHE 356 HE2 -0.12 0.05 -0.10 -0.04 7.38 7.17 3bnjA1 PHE 356 HZ -0.03 -0.01 -0.27 -0.04 7.32 6.96 3bnjA1 ASP 357 H 0.08 0.49 -0.32 -0.55 8.40 8.11 3bnjA1 ASP 357 HA 0.31 0.00 0.60 -0.75 4.63 4.79 3bnjA1 ASP 357 HB2 0.02 0.18 0.19 -0.04 2.71 3.05 3bnjA1 ASP 357 HB3 0.00 0.09 0.18 -0.04 2.70 2.93 3bnjA1 ASN 358 H -0.02 0.59 -0.04 -0.55 8.53 8.52 3bnjA1 ASN 358 HA 0.00 0.03 0.51 -0.75 4.76 4.55 3bnjA1 ASN 358 HB2 -0.08 0.11 0.15 -0.04 2.88 3.02 3bnjA1 ASN 358 HB3 -0.07 -0.05 -0.05 -0.04 2.79 2.58 3bnjA1 ASN 358 HD21 -0.06 -0.04 -0.01 -0.04 7.03 6.88 3bnjA1 ASN 358 HD22 -0.08 0.00 -0.02 -0.04 7.74 7.61 3bnjA1 ILE 359 H -0.10 0.63 -0.07 -0.55 8.25 8.16 3bnjA1 ILE 359 HA -0.19 0.02 0.46 -0.75 4.18 3.71 3bnjA1 ILE 359 HB -0.19 0.01 0.12 -0.04 1.89 1.79 3bnjA1 ILE 359 HG12 -0.23 -0.04 -0.05 -0.04 1.49 1.13 3bnjA1 ILE 359 HG13 -0.25 0.07 0.01 -0.04 1.21 1.00 3bnjA1 ILE 359 HG23 -0.07 -0.01 -0.13 -0.04 0.93 0.68 3bnjA1 ILE 359 HD13 -0.67 -0.01 -0.24 -0.04 0.88 -0.08 3bnjA1 GLY 360 H 0.06 0.57 -0.26 -0.55 8.43 8.26 3bnjA1 GLY 360 HA2 -0.07 -0.00 0.30 -0.51 4.01 3.73 3bnjA1 GLY 360 HA3 -0.35 0.07 0.32 -0.51 4.01 3.53 3bnjA1 LYS 361 H 0.14 0.61 -0.12 -0.55 8.42 8.50 3bnjA1 LYS 361 HA 0.14 0.02 0.47 -0.75 4.32 4.19 3bnjA1 LYS 361 HB2 0.06 0.08 0.15 -0.04 1.87 2.11 3bnjA1 LYS 361 HB3 0.06 -0.05 0.02 -0.04 1.79 1.78 3bnjA1 LYS 361 HG2 0.15 -0.01 0.02 -0.04 1.46 1.57 3bnjA1 LYS 361 HG3 0.25 0.11 0.08 -0.04 1.46 1.85 3bnjA1 LYS 361 HD2 0.04 -0.01 -0.08 -0.04 1.69 1.59 3bnjA1 LYS 361 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3bnjA1 LYS 361 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 3bnjA1 LYS 361 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3bnjA1 ALA 362 H -0.05 0.62 -0.23 -0.55 8.40 8.19 3bnjA1 ALA 362 HA -0.04 -0.01 0.38 -0.75 4.34 3.91 3bnjA1 ALA 362 HB3 -0.17 0.03 0.11 -0.04 1.41 1.33 3bnjA1 HIS 363 H -0.15 0.62 -0.11 -0.55 8.41 8.23 3bnjA1 HIS 363 HA -0.16 -0.02 0.42 -0.75 4.63 4.12 3bnjA1 HIS 363 HB2 -0.13 0.16 0.12 -0.04 3.26 3.37 3bnjA1 HIS 363 HB3 -0.11 -0.11 -0.05 -0.04 3.20 2.89 3bnjA1 HIS 363 HD2 -0.15 -0.05 -0.26 -0.04 6.97 6.47 3bnjA1 HIS 363 HE1 -0.50 -0.03 -0.04 -0.04 7.75 7.14 3bnjA1 LEU 364 H 0.07 0.57 -0.17 -0.55 8.37 8.29 3bnjA1 LEU 364 HA 0.10 0.03 0.38 -0.75 4.35 4.11 3bnjA1 LEU 364 HB2 0.13 0.07 0.17 -0.04 1.64 1.97 3bnjA1 LEU 364 HB3 0.18 -0.05 0.04 -0.04 1.64 1.78 3bnjA1 LEU 364 HG -0.00 0.02 0.03 -0.04 1.64 1.66 3bnjA1 LEU 364 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.81 3bnjA1 LEU 364 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 3bnjA1 GLU 365 H 0.10 0.78 -0.03 -0.55 8.60 8.91 3bnjA1 GLU 365 HA 0.18 0.01 0.48 -0.75 4.29 4.20 3bnjA1 GLU 365 HB2 0.05 0.08 0.11 -0.04 2.09 2.30 3bnjA1 GLU 365 HB3 0.08 -0.05 -0.02 -0.04 1.99 1.96 3bnjA1 GLU 365 HG2 0.30 -0.01 -0.02 -0.04 2.34 2.56 3bnjA1 GLU 365 HG3 0.21 -0.02 0.06 -0.04 2.34 2.55 3bnjA1 THR 366 H 0.01 0.56 -0.29 -0.55 8.28 8.01 3bnjA1 THR 366 HA -0.03 -0.02 0.50 -0.75 4.39 4.08 3bnjA1 THR 366 HB -0.01 0.10 0.17 -0.04 4.32 4.54 3bnjA1 THR 366 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 3bnjA1 GLY 367 H 0.03 0.53 -0.15 -0.55 8.43 8.29 3bnjA1 GLY 367 HA2 -0.01 0.13 0.43 -0.51 4.01 4.05 3bnjA1 GLY 367 HA3 0.02 0.05 0.29 -0.51 4.01 3.87 3bnjA1 LYS 368 H -0.07 0.49 -0.25 -0.55 8.42 8.04 3bnjA1 LYS 368 HA -0.19 0.01 0.43 -0.75 4.32 3.83 3bnjA1 LYS 368 HB2 -0.59 0.01 0.08 -0.04 1.87 1.33 3bnjA1 LYS 368 HB3 -0.46 0.11 0.16 -0.04 1.79 1.56 3bnjA1 LYS 368 HG2 -1.87 -0.04 -0.05 -0.04 1.46 -0.55 3bnjA1 LYS 368 HG3 -0.48 0.01 -0.22 -0.04 1.46 0.72 3bnjA1 LYS 368 HD2 -0.26 -0.02 0.06 -0.04 1.69 1.43 3bnjA1 LYS 368 HD3 -0.42 -0.01 0.00 -0.04 1.68 1.21 3bnjA1 LYS 368 HE2 -0.30 -0.04 -0.03 -0.04 2.99 2.58 3bnjA1 LYS 368 HE3 -0.19 0.03 -0.05 -0.04 2.99 2.74 3bnjA1 ALA 369 H -0.12 0.59 -0.14 -0.55 8.40 8.17 3bnjA1 ALA 369 HA -0.15 -0.00 0.33 -0.75 4.34 3.77 3bnjA1 ALA 369 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 3bnjA1 MET 370 H -0.10 0.67 -0.21 -0.55 8.47 8.28 3bnjA1 MET 370 HA -0.13 0.05 0.41 -0.75 4.52 4.09 3bnjA1 MET 370 HB2 -0.06 0.20 0.17 -0.04 2.15 2.42 3bnjA1 MET 370 HB3 -0.06 -0.07 -0.03 -0.04 2.03 1.83 3bnjA1 MET 370 HG2 -0.06 -0.07 -0.06 -0.04 2.63 2.40 3bnjA1 MET 370 HG3 -0.06 0.03 0.00 -0.04 2.56 2.49 3bnjA1 MET 370 HE3 -0.01 -0.02 -0.12 -0.04 2.10 1.91 3bnjA1 GLU 371 H -0.10 0.52 -0.16 -0.55 8.60 8.31 3bnjA1 GLU 371 HA -0.07 -0.02 0.38 -0.75 4.29 3.83 3bnjA1 GLU 371 HB2 -0.06 0.08 0.17 -0.04 2.09 2.23 3bnjA1 GLU 371 HB3 -0.10 0.10 0.15 -0.04 1.99 2.09 3bnjA1 GLU 371 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.22 3bnjA1 GLU 371 HG3 -0.03 -0.04 0.08 -0.04 2.34 2.30 3bnjA1 LEU 372 H -0.17 0.41 -0.30 -0.55 8.37 7.77 3bnjA1 LEU 372 HA -0.08 0.04 0.52 -0.75 4.35 4.07 3bnjA1 LEU 372 HB2 -0.24 0.04 0.10 -0.04 1.64 1.50 3bnjA1 LEU 372 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.68 3bnjA1 LEU 372 HG -0.12 0.11 0.01 -0.04 1.64 1.59 3bnjA1 LEU 372 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 3bnjA1 LEU 372 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 3bnjA1 GLY 373 H -0.25 0.39 -0.36 -0.55 8.43 7.66 3bnjA1 GLY 373 HA2 -0.16 0.02 0.23 -0.51 4.01 3.60 3bnjA1 GLY 373 HA3 -0.19 0.08 0.76 -0.51 4.01 4.15 3bnjA1 ALA 374 H -0.54 0.58 0.09 -0.55 8.40 7.98 3bnjA1 ALA 374 HA -0.33 -0.04 0.40 -0.75 4.34 3.62 3bnjA1 ALA 374 HB3 -0.20 -0.02 -0.13 -0.04 1.41 1.02 3bnjA1 THR 375 H 0.02 0.02 0.19 -0.55 8.28 7.95 3bnjA1 THR 375 HA -0.04 0.25 0.53 -0.75 4.39 4.38 3bnjA1 THR 375 HB -0.00 -0.05 0.16 -0.04 4.32 4.39 3bnjA1 THR 375 HG23 0.04 0.06 0.09 -0.04 1.22 1.36 3bnjA1 ASP 376 H -0.03 0.22 0.16 -0.55 8.40 8.20 3bnjA1 ASP 376 HA -0.04 0.17 0.47 -0.75 4.63 4.48 3bnjA1 ASP 376 HB2 -0.03 -0.05 0.13 -0.04 2.71 2.72 3bnjA1 ASP 376 HB3 -0.04 0.04 0.02 -0.04 2.70 2.69 3bnjA1 ALA 377 H -0.01 0.10 -0.15 -0.55 8.40 7.79 3bnjA1 ALA 377 HA -0.02 0.10 0.40 -0.75 4.34 4.07 3bnjA1 ALA 377 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 3bnjA1 GLU 378 H 0.00 0.08 -0.28 -0.55 8.60 7.85 3bnjA1 GLU 378 HA 0.01 0.06 0.37 -0.75 4.29 3.97 3bnjA1 GLU 378 HB2 0.04 0.09 0.10 -0.04 2.09 2.27 3bnjA1 GLU 378 HB3 0.06 0.03 0.04 -0.04 1.99 2.09 3bnjA1 GLU 378 HG2 0.05 0.03 0.05 -0.04 2.34 2.43 3bnjA1 GLU 378 HG3 0.05 -0.09 0.06 -0.04 2.34 2.31 3bnjA1 LEU 379 H -0.02 0.32 -0.51 -0.55 8.37 7.62 3bnjA1 LEU 379 HA -0.02 0.11 0.79 -0.75 4.35 4.48 3bnjA1 LEU 379 HB2 -0.04 0.09 0.00 -0.04 1.64 1.65 3bnjA1 LEU 379 HB3 -0.04 -0.05 0.08 -0.04 1.64 1.58 3bnjA1 LEU 379 HG -0.03 -0.01 -0.27 -0.04 1.64 1.29 3bnjA1 LEU 379 HD13 -0.06 0.01 -0.20 -0.04 0.93 0.64 3bnjA1 LEU 379 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.74 3bnjA1 LYS 380 H -0.04 0.36 -0.22 -0.55 8.42 7.97 3bnjA1 LYS 380 HA -0.07 0.08 0.28 -0.75 4.32 3.85 3bnjA1 LYS 380 HB2 -0.05 0.11 0.15 -0.04 1.87 2.04 3bnjA1 LYS 380 HB3 -0.05 -0.01 0.15 -0.04 1.79 1.85 3bnjA1 LYS 380 HG2 -0.08 -0.05 -0.18 -0.04 1.46 1.11 3bnjA1 LYS 380 HG3 -0.08 0.02 0.04 -0.04 1.46 1.40 3bnjA1 LYS 380 HD2 -0.05 -0.00 -0.00 -0.04 1.69 1.59 3bnjA1 LYS 380 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.58 3bnjA1 LYS 380 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.83 3bnjA1 LYS 380 HE3 -0.06 0.03 -0.01 -0.04 2.99 2.90 3bnjA1 GLU 381 H -0.05 0.20 -0.09 -0.55 8.60 8.12 3bnjA1 GLU 381 HA -0.17 0.07 0.41 -0.75 4.29 3.85 3bnjA1 GLU 381 HB2 -0.02 0.02 0.06 -0.04 2.09 2.12 3bnjA1 GLU 381 HB3 -0.09 0.01 -0.01 -0.04 1.99 1.86 3bnjA1 GLU 381 HG2 -0.08 0.01 0.03 -0.04 2.34 2.26 3bnjA1 GLU 381 HG3 -0.05 0.01 0.06 -0.04 2.34 2.32 3bnjA1 ILE 382 H -0.02 0.14 -0.27 -0.55 8.25 7.55 3bnjA1 ILE 382 HA 0.11 0.00 0.47 -0.75 4.18 4.01 3bnjA1 ILE 382 HB -0.02 0.13 0.13 -0.04 1.89 2.08 3bnjA1 ILE 382 HG12 0.02 0.10 0.10 -0.04 1.49 1.67 3bnjA1 ILE 382 HG13 0.04 -0.10 0.04 -0.04 1.21 1.15 3bnjA1 ILE 382 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 3bnjA1 ILE 382 HD13 0.01 0.04 -0.10 -0.04 0.88 0.79 3bnjA1 ARG 383 H -0.08 0.70 -0.12 -0.55 8.46 8.41 3bnjA1 ARG 383 HA -0.12 -0.03 0.40 -0.75 4.34 3.83 3bnjA1 ARG 383 HB2 -0.11 0.13 0.16 -0.04 1.90 2.04 3bnjA1 ARG 383 HB3 -0.13 -0.06 0.06 -0.04 1.80 1.63 3bnjA1 ARG 383 HG2 -0.09 -0.08 -0.05 -0.04 1.67 1.41 3bnjA1 ARG 383 HG3 -0.07 -0.00 0.03 -0.04 1.67 1.58 3bnjA1 ARG 383 HD2 -0.07 -0.05 -0.14 -0.04 3.22 2.92 3bnjA1 ARG 383 HD3 -0.08 0.03 -0.06 -0.04 3.22 3.07 3bnjA1 THR 384 H -0.19 0.53 -0.12 -0.55 8.28 7.95 3bnjA1 THR 384 HA -0.33 0.05 0.50 -0.75 4.39 3.85 3bnjA1 THR 384 HB -0.33 0.08 0.19 -0.04 4.32 4.22 3bnjA1 THR 384 HG23 -0.39 -0.02 -0.05 -0.04 1.22 0.71 3bnjA1 HIS 385 H -0.23 0.62 -0.10 -0.55 8.41 8.15 3bnjA1 HIS 385 HA -0.04 -0.04 0.41 -0.75 4.63 4.21 3bnjA1 HIS 385 HB2 -0.08 0.15 0.21 -0.04 3.26 3.51 3bnjA1 HIS 385 HB3 -0.06 0.15 0.07 -0.04 3.20 3.32 3bnjA1 HIS 385 HD2 -0.04 -0.04 -0.22 -0.04 6.97 6.61 3bnjA1 HIS 385 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 3bnjA1 ILE 386 H -0.08 0.58 -0.16 -0.55 8.25 8.04 3bnjA1 ILE 386 HA -0.14 -0.03 0.35 -0.75 4.18 3.60 3bnjA1 ILE 386 HB -0.19 0.12 0.15 -0.04 1.89 1.92 3bnjA1 ILE 386 HG12 -0.27 -0.07 -0.01 -0.04 1.49 1.10 3bnjA1 ILE 386 HG13 -0.12 0.15 0.04 -0.04 1.21 1.23 3bnjA1 ILE 386 HG23 -0.51 -0.02 -0.12 -0.04 0.93 0.24 3bnjA1 ILE 386 HD13 -0.23 -0.01 -0.18 -0.04 0.88 0.42 3bnjA1 ARG 387 H -0.17 0.74 -0.06 -0.55 8.46 8.42 3bnjA1 ARG 387 HA -0.10 -0.05 0.39 -0.75 4.34 3.83 3bnjA1 ARG 387 HB2 -0.21 0.12 0.14 -0.04 1.90 1.91 3bnjA1 ARG 387 HB3 -0.31 0.10 0.26 -0.04 1.80 1.81 3bnjA1 ARG 387 HG2 -0.05 -0.12 -0.25 -0.04 1.67 1.21 3bnjA1 ARG 387 HG3 -0.17 -0.07 0.10 -0.04 1.67 1.50 3bnjA1 ARG 387 HD2 -0.21 0.19 0.07 -0.04 3.22 3.22 3bnjA1 ARG 387 HD3 -0.31 -0.06 0.04 -0.04 3.22 2.85 3bnjA1 HIS 388 H -0.11 0.63 -0.14 -0.55 8.41 8.24 3bnjA1 HIS 388 HA 0.15 -0.01 0.45 -0.75 4.63 4.47 3bnjA1 HIS 388 HB2 0.05 0.13 0.16 -0.04 3.26 3.56 3bnjA1 HIS 388 HB3 0.08 -0.09 0.01 -0.04 3.20 3.15 3bnjA1 HIS 388 HD2 -0.01 -0.04 -0.11 -0.04 6.97 6.77 3bnjA1 HIS 388 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.61 3bnjA1 ALA 389 H 0.07 0.78 -0.04 -0.55 8.40 8.66 3bnjA1 ALA 389 HA 0.00 -0.05 0.55 -0.75 4.34 4.09 3bnjA1 ALA 389 HB3 -0.09 0.02 0.08 -0.04 1.41 1.38 3bnjA1 GLN 390 H 0.01 0.73 -0.14 -0.55 8.47 8.52 3bnjA1 GLN 390 HA -0.13 -0.03 0.45 -0.75 4.36 3.89 3bnjA1 GLN 390 HB2 -0.00 0.02 0.10 -0.04 2.15 2.22 3bnjA1 GLN 390 HB3 0.10 0.12 0.11 -0.04 2.02 2.31 3bnjA1 GLN 390 HG2 0.30 0.01 -0.08 -0.04 2.40 2.59 3bnjA1 GLN 390 HG3 0.15 -0.12 0.05 -0.04 2.39 2.44 3bnjA1 GLN 390 HE21 0.66 0.52 -0.07 -0.04 6.97 8.03 3bnjA1 GLN 390 HE22 0.71 -0.08 -0.09 -0.04 7.69 8.19 3bnjA1 TRP 391 H 0.28 0.65 -0.05 -0.55 7.97 8.31 3bnjA1 TRP 391 HA 0.06 0.03 0.49 -0.75 4.62 4.45 3bnjA1 TRP 391 HB2 0.04 0.06 0.14 -0.04 3.23 3.43 3bnjA1 TRP 391 HB3 0.07 0.08 0.20 -0.04 3.23 3.54 3bnjA1 TRP 391 HD1 0.04 0.00 -0.11 -0.04 7.22 7.11 3bnjA1 TRP 391 HE1 0.09 0.30 0.02 -0.04 10.20 10.57 3bnjA1 TRP 391 HE3 0.01 0.08 -0.29 -0.04 7.59 7.35 3bnjA1 TRP 391 HZ2 0.20 -0.02 -0.10 -0.04 7.44 7.48 3bnjA1 TRP 391 HZ3 -0.03 0.17 -0.53 -0.04 7.13 6.70 3bnjA1 TRP 391 HH2 0.25 0.00 -0.09 -0.04 7.19 7.31 3bnjA1 ARG 392 H 0.12 0.66 -0.19 -0.55 8.46 8.50 3bnjA1 ARG 392 HA -0.29 -0.04 0.32 -0.75 4.34 3.58 3bnjA1 ARG 392 HB2 -0.01 0.13 0.18 -0.04 1.90 2.16 3bnjA1 ARG 392 HB3 -0.04 -0.02 0.05 -0.04 1.80 1.74 3bnjA1 ARG 392 HG2 0.05 -0.14 -0.04 -0.04 1.67 1.50 3bnjA1 ARG 392 HG3 0.20 0.07 0.04 -0.04 1.67 1.94 3bnjA1 ARG 392 HD2 0.05 0.07 -0.19 -0.04 3.22 3.11 3bnjA1 ARG 392 HD3 0.03 -0.09 -0.10 -0.04 3.22 3.01 3bnjA1 ALA 393 H -0.10 0.62 -0.03 -0.55 8.40 8.35 3bnjA1 ALA 393 HA -0.06 0.01 0.41 -0.75 4.34 3.95 3bnjA1 ALA 393 HB3 -0.39 0.00 0.08 -0.04 1.41 1.06 3bnjA1 ASP 394 H 0.03 0.81 -0.12 -0.55 8.40 8.57 3bnjA1 ASP 394 HA 0.28 -0.01 0.47 -0.75 4.63 4.62 3bnjA1 ASP 394 HB2 0.29 0.22 0.18 -0.04 2.71 3.36 3bnjA1 ASP 394 HB3 0.04 0.01 0.13 -0.04 2.70 2.84 3bnjA1 MET 395 H -0.37 0.75 -0.12 -0.55 8.47 8.18 3bnjA1 MET 395 HA -0.28 -0.07 0.37 -0.75 4.52 3.78 3bnjA1 MET 395 HB2 -0.56 0.16 0.15 -0.04 2.15 1.86 3bnjA1 MET 395 HB3 -0.32 -0.10 -0.03 -0.04 2.03 1.54 3bnjA1 MET 395 HG2 -1.88 0.10 0.05 -0.04 2.63 0.85 3bnjA1 MET 395 HG3 -1.45 -0.04 -0.02 -0.04 2.56 1.01 3bnjA1 MET 395 HE3 -0.01 -0.02 -0.03 -0.04 2.10 2.00 3bnjA1 ALA 396 H -0.08 0.42 -0.46 -0.55 8.40 7.74 3bnjA1 ALA 396 HA -0.01 -0.02 0.45 -0.75 4.34 4.01 3bnjA1 ALA 396 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3bnjA1 ILE 397 H 0.06 0.39 -0.21 -0.55 8.25 7.94 3bnjA1 ILE 397 HA 0.07 0.14 0.65 -0.75 4.18 4.29 3bnjA1 ILE 397 HB 0.04 -0.07 0.02 -0.04 1.89 1.84 3bnjA1 ILE 397 HG12 0.21 0.18 0.05 -0.04 1.49 1.88 3bnjA1 ILE 397 HG13 0.08 0.04 -0.28 -0.04 1.21 1.01 3bnjA1 ILE 397 HG23 0.13 0.03 -0.07 -0.04 0.93 0.98 3bnjA1 ILE 397 HD13 -0.28 -0.03 -0.10 -0.04 0.88 0.43 3bnjA1 ALA 398 H 0.02 0.55 -0.07 -0.55 8.40 8.35 3bnjA1 ALA 398 HA 0.03 0.07 0.27 -0.75 4.34 3.95 3bnjA1 ALA 398 HB3 -0.01 -0.04 -0.11 -0.04 1.41 1.21 3bnjA1 GLY 399 H 0.07 0.26 -0.36 -0.55 8.43 7.86 3bnjA1 GLY 399 HA2 0.25 0.08 0.78 -0.51 4.01 4.61 3bnjA1 GLY 399 HA3 0.20 0.00 0.16 -0.51 4.01 3.86 3bnjA1 HIS 400 H 0.33 0.22 0.08 -0.55 8.41 8.49 3bnjA1 HIS 400 HA 0.26 0.23 0.22 -0.75 4.63 4.59 3bnjA1 HIS 400 HB2 0.20 -0.02 0.09 -0.04 3.26 3.49 3bnjA1 HIS 400 HB3 0.21 -0.00 0.09 -0.04 3.20 3.45 3bnjA1 HIS 400 HD2 0.25 -0.01 0.12 -0.04 6.97 7.28 3bnjA1 HIS 400 HE1 0.17 -0.04 -0.04 -0.04 7.75 7.79 3bnjA1 GLY 401 H 0.24 0.03 -0.35 -0.55 8.43 7.81 3bnjA1 GLY 401 HA2 0.00 0.22 0.82 -0.51 4.01 4.54 3bnjA1 GLY 401 HA3 -0.25 0.06 0.28 -0.51 4.01 3.58 3bnjA1 SER 402 H 0.16 0.57 -0.28 -0.55 8.46 8.35 3bnjA1 SER 402 HA 0.10 -0.04 0.18 -0.75 4.49 3.97 3bnjA1 SER 402 HB2 0.13 0.32 0.09 -0.04 3.95 4.45 3bnjA1 SER 402 HB3 0.10 -0.01 0.01 -0.04 3.93 3.98 3bnjA1 PHE 403 H 0.35 0.22 -0.35 -0.55 8.34 8.00 3bnjA1 PHE 403 HA 0.06 0.06 0.31 -0.75 4.62 4.30 3bnjA1 PHE 403 HB2 0.09 0.05 -0.01 -0.04 3.15 3.24 3bnjA1 PHE 403 HB3 0.10 0.05 0.03 -0.04 3.06 3.20 3bnjA1 PHE 403 HD2 0.20 0.01 -0.32 -0.04 7.28 7.14 3bnjA1 PHE 403 HE2 0.18 0.12 0.03 -0.04 7.38 7.66 3bnjA1 PHE 403 HZ 0.03 -0.04 -0.03 -0.04 7.32 7.24 3bnjA1 PHE 404 H -0.75 0.34 -0.49 -0.55 8.34 6.88 3bnjA1 PHE 404 HA -0.29 0.16 0.88 -0.75 4.62 4.62 3bnjA1 PHE 404 HB2 -0.91 -0.02 0.01 -0.04 3.15 2.19 3bnjA1 PHE 404 HB3 -0.82 0.08 0.12 -0.04 3.06 2.39 3bnjA1 PHE 404 HD2 -0.09 0.00 -0.06 -0.04 7.28 7.09 3bnjA1 PHE 404 HE2 -0.07 0.00 -0.05 -0.04 7.38 7.23 3bnjA1 PHE 404 HZ -0.11 0.02 -0.04 -0.04 7.32 7.15 3bnjA1 HIS 405 H -0.29 0.50 0.13 -0.55 8.41 8.21 3bnjA1 HIS 405 HA -0.17 0.03 0.32 -0.75 4.63 4.06 3bnjA1 HIS 405 HB2 0.06 -0.02 -0.07 -0.04 3.26 3.20 3bnjA1 HIS 405 HB3 0.15 -0.02 0.05 -0.04 3.20 3.33 3bnjA1 HIS 405 HD2 0.34 0.02 -0.05 -0.04 6.97 7.23 3bnjA1 HIS 405 HE1 0.12 -0.06 -0.06 -0.04 7.75 7.72 3bnjA1 ALA 406 H -0.02 0.64 -0.31 -0.55 8.40 8.16 3bnjA1 ALA 406 HA -0.07 0.04 0.72 -0.75 4.34 4.28 3bnjA1 ALA 406 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32 3bnjA1 PRO 407 HA 0.04 0.13 0.31 -0.51 4.44 4.41 3bnjA1 PRO 407 HB2 -0.01 -0.06 0.08 -0.04 2.28 2.26 3bnjA1 PRO 407 HB3 0.05 0.14 0.18 -0.04 2.02 2.34 3bnjA1 PRO 407 HG2 -0.10 -0.01 0.10 -0.04 2.03 1.97 3bnjA1 PRO 407 HG3 -0.13 0.19 0.08 -0.04 2.03 2.13 3bnjA1 PRO 407 HD2 -0.10 -0.03 0.10 -0.04 3.68 3.60 3bnjA1 PRO 407 HD3 -0.18 0.32 -0.42 -0.04 3.65 3.33 3bnjA1 GLU 408 H -0.03 0.15 -0.08 -0.55 8.60 8.09 3bnjA1 GLU 408 HA 0.00 0.08 0.47 -0.75 4.29 4.10 3bnjA1 GLU 408 HB2 -0.03 0.02 0.09 -0.04 2.09 2.13 3bnjA1 GLU 408 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 3bnjA1 GLU 408 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 3bnjA1 GLU 408 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 3bnjA1 GLU 409 H -0.03 0.13 -0.24 -0.55 8.60 7.92 3bnjA1 GLU 409 HA -0.02 0.05 0.50 -0.75 4.29 4.07 3bnjA1 GLU 409 HB2 -0.04 0.04 0.08 -0.04 2.09 2.13 3bnjA1 GLU 409 HB3 -0.02 0.11 0.08 -0.04 1.99 2.12 3bnjA1 GLU 409 HG2 -0.04 0.03 0.01 -0.04 2.34 2.31 3bnjA1 GLU 409 HG3 -0.02 0.01 -0.17 -0.04 2.34 2.11 3bnjA1 VAL 410 H 0.01 0.59 -0.14 -0.55 8.24 8.15 3bnjA1 VAL 410 HA 0.02 0.01 0.41 -0.75 4.13 3.81 3bnjA1 VAL 410 HB 0.06 0.13 0.13 -0.04 2.12 2.40 3bnjA1 VAL 410 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.85 3bnjA1 VAL 410 HG23 0.07 0.01 -0.20 -0.04 0.95 0.79 3bnjA1 LEU 411 H 0.03 0.57 -0.08 -0.55 8.37 8.34 3bnjA1 LEU 411 HA 0.03 0.01 0.36 -0.75 4.35 4.01 3bnjA1 LEU 411 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 3bnjA1 LEU 411 HB3 0.03 -0.04 0.01 -0.04 1.64 1.61 3bnjA1 LEU 411 HG 0.05 0.31 0.12 -0.04 1.64 2.07 3bnjA1 LEU 411 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 3bnjA1 LEU 411 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.78 3bnjA1 ARG 412 H 0.00 0.59 -0.13 -0.55 8.46 8.37 3bnjA1 ARG 412 HA -0.00 0.01 0.49 -0.75 4.34 4.08 3bnjA1 ARG 412 HB2 -0.01 0.08 0.16 -0.04 1.90 2.09 3bnjA1 ARG 412 HB3 -0.01 0.06 0.15 -0.04 1.80 1.96 3bnjA1 ARG 412 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.55 3bnjA1 ARG 412 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.67 3bnjA1 ARG 412 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3bnjA1 ARG 412 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 3bnjA1 LEU 413 H -0.01 0.69 -0.14 -0.55 8.37 8.36 3bnjA1 LEU 413 HA -0.03 -0.03 0.43 -0.75 4.35 3.97 3bnjA1 LEU 413 HB2 -0.02 0.14 0.19 -0.04 1.64 1.91 3bnjA1 LEU 413 HB3 -0.06 0.12 -0.02 -0.04 1.64 1.64 3bnjA1 LEU 413 HG -0.03 0.06 0.06 -0.04 1.64 1.69 3bnjA1 LEU 413 HD13 -0.05 -0.02 -0.13 -0.04 0.93 0.69 3bnjA1 LEU 413 HD23 -0.05 -0.04 0.02 -0.04 0.89 0.78 3bnjA1 LEU 414 H -0.01 0.65 -0.06 -0.55 8.37 8.40 3bnjA1 LEU 414 HA -0.05 0.00 0.48 -0.75 4.35 4.03 3bnjA1 LEU 414 HB2 -0.00 0.10 0.13 -0.04 1.64 1.83 3bnjA1 LEU 414 HB3 -0.03 -0.02 -0.09 -0.04 1.64 1.46 3bnjA1 LEU 414 HG 0.01 0.08 0.05 -0.04 1.64 1.75 3bnjA1 LEU 414 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 3bnjA1 LEU 414 HD23 0.05 -0.01 0.01 -0.04 0.89 0.89 3bnjA1 ALA 415 H -0.02 0.56 -0.20 -0.55 8.40 8.20 3bnjA1 ALA 415 HA -0.04 0.02 0.50 -0.75 4.34 4.07 3bnjA1 ALA 415 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3bnjA1 SER 416 H -0.02 0.58 -0.12 -0.55 8.46 8.35 3bnjA1 SER 416 HA -0.02 0.01 0.42 -0.75 4.49 4.15 3bnjA1 SER 416 HB2 -0.01 0.05 0.12 -0.04 3.95 4.07 3bnjA1 SER 416 HB3 -0.02 0.06 0.19 -0.04 3.93 4.12 3bnjA1 GLY 417 H -0.05 0.71 -0.07 -0.55 8.43 8.47 3bnjA1 GLY 417 HA2 -0.03 -0.00 0.49 -0.51 4.01 3.96 3bnjA1 GLY 417 HA3 -0.09 0.10 0.41 -0.51 4.01 3.92 3bnjA1 ASN 418 H -0.08 0.61 -0.18 -0.55 8.53 8.33 3bnjA1 ASN 418 HA -0.12 -0.00 0.44 -0.75 4.76 4.32 3bnjA1 ASN 418 HB2 -0.10 0.07 0.17 -0.04 2.88 2.98 3bnjA1 ASN 418 HB3 -0.07 0.11 0.14 -0.04 2.79 2.92 3bnjA1 ASN 418 HD21 -0.07 -0.03 -0.07 -0.04 7.03 6.82 3bnjA1 ASN 418 HD22 -0.07 0.04 -0.08 -0.04 7.74 7.59 3bnjA1 GLU 419 H -0.05 0.55 -0.23 -0.55 8.60 8.32 3bnjA1 GLU 419 HA -0.06 -0.02 0.47 -0.75 4.29 3.93 3bnjA1 GLU 419 HB2 -0.03 0.01 0.13 -0.04 2.09 2.16 3bnjA1 GLU 419 HB3 -0.03 0.15 0.21 -0.04 1.99 2.29 3bnjA1 GLU 419 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 3bnjA1 GLU 419 HG3 -0.04 -0.01 -0.24 -0.04 2.34 2.01 3bnjA1 GLU 420 H -0.03 0.55 -0.09 -0.55 8.60 8.48 3bnjA1 GLU 420 HA -0.07 -0.01 0.50 -0.75 4.29 3.95 3bnjA1 GLU 420 HB2 0.01 0.10 0.21 -0.04 2.09 2.37 3bnjA1 GLU 420 HB3 0.09 0.10 0.12 -0.04 1.99 2.25 3bnjA1 GLU 420 HG2 0.04 0.12 0.05 -0.04 2.34 2.51 3bnjA1 GLU 420 HG3 0.13 -0.05 -0.08 -0.04 2.34 2.30 3bnjA1 ALA 421 H -0.09 0.55 -0.13 -0.55 8.40 8.19 3bnjA1 ALA 421 HA -0.11 0.01 0.37 -0.75 4.34 3.86 3bnjA1 ALA 421 HB3 -0.13 0.02 -0.02 -0.04 1.41 1.24 3bnjA1 GLN 422 H -0.09 0.67 -0.09 -0.55 8.47 8.42 3bnjA1 GLN 422 HA -0.07 0.00 0.55 -0.75 4.36 4.09 3bnjA1 GLN 422 HB2 -0.07 0.11 0.17 -0.04 2.15 2.31 3bnjA1 GLN 422 HB3 -0.06 -0.06 0.05 -0.04 2.02 1.91 3bnjA1 GLN 422 HG2 -0.07 0.09 0.06 -0.04 2.40 2.43 3bnjA1 GLN 422 HG3 -0.06 -0.03 -0.00 -0.04 2.39 2.26 3bnjA1 GLN 422 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.88 3bnjA1 GLN 422 HE22 -0.04 -0.00 -0.01 -0.04 7.69 7.60 3bnjA1 LYS 423 H -0.17 0.66 -0.08 -0.55 8.42 8.28 3bnjA1 LYS 423 HA -0.17 -0.01 0.51 -0.75 4.32 3.90 3bnjA1 LYS 423 HB2 -0.58 0.16 0.20 -0.04 1.87 1.61 3bnjA1 LYS 423 HB3 -0.74 -0.06 0.01 -0.04 1.79 0.96 3bnjA1 LYS 423 HG2 -0.16 -0.06 0.05 -0.04 1.46 1.25 3bnjA1 LYS 423 HG3 -0.15 0.14 0.08 -0.04 1.46 1.48 3bnjA1 LYS 423 HD2 -0.13 0.00 -0.05 -0.04 1.69 1.47 3bnjA1 LYS 423 HD3 -0.19 -0.03 0.00 -0.04 1.68 1.42 3bnjA1 LYS 423 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3bnjA1 LYS 423 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.86 3bnjA1 ALA 424 H -0.21 0.54 -0.21 -0.55 8.40 7.98 3bnjA1 ALA 424 HA -0.00 -0.03 0.48 -0.75 4.34 4.03 3bnjA1 ALA 424 HB3 -0.04 0.05 0.12 -0.04 1.41 1.50 3bnjA1 ARG 425 H -0.08 0.47 -0.15 -0.55 8.46 8.15 3bnjA1 ARG 425 HA -0.02 0.01 0.38 -0.75 4.34 3.95 3bnjA1 ARG 425 HB2 -0.05 0.05 0.17 -0.04 1.90 2.03 3bnjA1 ARG 425 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 3bnjA1 ARG 425 HG2 -0.03 -0.07 -0.02 -0.04 1.67 1.51 3bnjA1 ARG 425 HG3 -0.06 0.31 0.07 -0.04 1.67 1.95 3bnjA1 ARG 425 HD2 -0.03 0.12 0.06 -0.04 3.22 3.33 3bnjA1 ARG 425 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 3bnjA1 ILE 426 H -0.06 0.66 -0.05 -0.55 8.25 8.25 3bnjA1 ILE 426 HA -0.02 0.02 0.55 -0.75 4.18 3.98 3bnjA1 ILE 426 HB -0.06 0.11 0.18 -0.04 1.89 2.09 3bnjA1 ILE 426 HG12 -0.03 -0.05 0.06 -0.04 1.49 1.43 3bnjA1 ILE 426 HG13 -0.04 0.09 0.09 -0.04 1.21 1.31 3bnjA1 ILE 426 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3bnjA1 ILE 426 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.74 3bnjA1 LYS 427 H -0.03 0.52 -0.17 -0.55 8.42 8.19 3bnjA1 LYS 427 HA 0.00 0.01 0.51 -0.75 4.32 4.08 3bnjA1 LYS 427 HB2 0.02 0.14 0.19 -0.04 1.87 2.18 3bnjA1 LYS 427 HB3 0.03 -0.06 0.07 -0.04 1.79 1.78 3bnjA1 LYS 427 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 3bnjA1 LYS 427 HG3 -0.01 0.09 0.08 -0.04 1.46 1.58 3bnjA1 LYS 427 HD2 0.17 0.04 -0.11 -0.04 1.69 1.75 3bnjA1 LYS 427 HD3 0.09 -0.08 -0.04 -0.04 1.68 1.61 3bnjA1 LYS 427 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 3bnjA1 LYS 427 HE3 0.06 0.02 -0.02 -0.04 2.99 3.00 3bnjA1 LEU 428 H -0.01 0.54 -0.15 -0.55 8.37 8.21 3bnjA1 LEU 428 HA 0.01 -0.02 0.41 -0.75 4.35 4.00 3bnjA1 LEU 428 HB2 0.00 0.10 0.18 -0.04 1.64 1.88 3bnjA1 LEU 428 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.55 3bnjA1 LEU 428 HG -0.01 0.02 0.02 -0.04 1.64 1.63 3bnjA1 LEU 428 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 3bnjA1 LEU 428 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 3bnjA1 VAL 429 H 0.01 0.48 -0.25 -0.55 8.24 7.94 3bnjA1 VAL 429 HA 0.04 0.06 0.36 -0.75 4.13 3.83 3bnjA1 VAL 429 HB 0.01 0.11 0.15 -0.04 2.12 2.35 3bnjA1 VAL 429 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.94 3bnjA1 VAL 429 HG23 0.01 0.08 0.10 -0.04 0.95 1.10 3bnjA1 LYS 430 H 0.01 0.35 -0.30 -0.55 8.42 7.92 3bnjA1 LYS 430 HA 0.01 0.00 0.42 -0.75 4.32 4.00 3bnjA1 LYS 430 HB2 0.01 0.17 0.17 -0.04 1.87 2.18 3bnjA1 LYS 430 HB3 0.00 -0.05 0.07 -0.04 1.79 1.76 3bnjA1 LYS 430 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 3bnjA1 LYS 430 HG3 0.00 0.18 0.12 -0.04 1.46 1.72 3bnjA1 LYS 430 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 3bnjA1 LYS 430 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 3bnjA1 LYS 430 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3bnjA1 LYS 430 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 3bnjA1 VAL 431 H 0.03 0.41 -0.07 -0.55 8.24 8.06 3bnjA1 VAL 431 HA 0.09 0.02 0.48 -0.75 4.13 3.96 3bnjA1 VAL 431 HB 0.05 0.08 0.15 -0.04 2.12 2.35 3bnjA1 VAL 431 HG13 0.14 -0.01 -0.10 -0.04 0.97 0.95 3bnjA1 VAL 431 HG23 0.04 0.04 0.03 -0.04 0.95 1.02 3bnjA1 LEU 432 H 0.05 0.78 -0.06 -0.55 8.37 8.60 3bnjA1 LEU 432 HA 0.08 0.04 0.33 -0.75 4.35 4.04 3bnjA1 LEU 432 HB2 0.06 0.11 0.06 -0.04 1.64 1.83 3bnjA1 LEU 432 HB3 0.06 0.05 -0.24 -0.04 1.64 1.46 3bnjA1 LEU 432 HG 0.02 0.03 0.04 -0.04 1.64 1.69 3bnjA1 LEU 432 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.93 3bnjA1 LEU 432 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.70 3bnjA1 ALA 433 H 0.04 0.68 -0.22 -0.55 8.40 8.34 3bnjA1 ALA 433 HA 0.02 -0.17 0.41 -0.75 4.34 3.84 3bnjA1 ALA 433 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 3bnjA1 LYS 434 H -0.01 0.54 -0.19 -0.55 8.42 8.20 3bnjA1 LYS 434 HA -0.14 -0.03 0.42 -0.75 4.32 3.82 3bnjA1 LYS 434 HB2 -0.11 -0.03 0.16 -0.04 1.87 1.84 3bnjA1 LYS 434 HB3 -0.14 0.18 0.20 -0.04 1.79 1.98 3bnjA1 LYS 434 HG2 -0.94 0.05 -0.21 -0.04 1.46 0.32 3bnjA1 LYS 434 HG3 -0.30 -0.06 0.09 -0.04 1.46 1.15 3bnjA1 LYS 434 HD2 -0.13 -0.04 0.02 -0.04 1.69 1.50 3bnjA1 LYS 434 HD3 -0.15 -0.01 0.01 -0.04 1.68 1.50 3bnjA1 LYS 434 HE2 -0.42 0.04 -0.03 -0.04 2.99 2.54 3bnjA1 LYS 434 HE3 -0.23 -0.01 0.01 -0.04 2.99 2.71 3bnjA1 TYR 435 H 0.08 0.36 -0.43 -0.55 8.29 7.75 3bnjA1 TYR 435 HA -0.01 0.14 0.72 -0.75 4.56 4.65 3bnjA1 TYR 435 HB2 -0.03 0.01 0.07 -0.04 3.06 3.07 3bnjA1 TYR 435 HB3 -0.03 0.02 0.15 -0.04 2.98 3.08 3bnjA1 TYR 435 HD2 -0.02 0.18 -0.01 -0.04 7.15 7.26 3bnjA1 TYR 435 HE2 -0.02 -0.06 -0.06 -0.04 6.85 6.67 3bnjA1 GLY 436 H 0.01 0.43 -0.37 -0.55 8.43 7.95 3bnjA1 GLY 436 HA2 0.01 -0.01 0.31 -0.51 4.01 3.82 3bnjA1 GLY 436 HA3 0.03 0.06 0.37 -0.51 4.01 3.96 3bnjA1 ALA 437 H 0.05 0.68 -0.10 -0.55 8.40 8.49 3bnjA1 ALA 437 HA 0.06 0.16 0.87 -0.75 4.34 4.68 3bnjA1 ALA 437 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 3bnjA1 ILE 438 H 0.04 0.19 -0.17 -0.55 8.25 7.77 3bnjA1 ILE 438 HA 0.06 0.11 0.17 -0.75 4.18 3.76 3bnjA1 ILE 438 HB 0.02 -0.01 0.09 -0.04 1.89 1.95 3bnjA1 ILE 438 HG12 0.03 0.01 0.05 -0.04 1.49 1.54 3bnjA1 ILE 438 HG13 0.03 0.11 0.10 -0.04 1.21 1.41 3bnjA1 ILE 438 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 3bnjA1 ILE 438 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.83 3bnjA1 ASP 439 H 0.06 0.05 -0.39 -0.55 8.40 7.58 3bnjA1 ASP 439 HA 0.04 0.17 0.53 -0.75 4.63 4.62 3bnjA1 ASP 439 HB2 0.04 0.01 -0.02 -0.04 2.71 2.70 3bnjA1 ASP 439 HB3 0.03 -0.00 0.10 -0.04 2.70 2.78 3bnjA1 TYR 440 H 0.18 0.45 -0.48 -0.55 8.29 7.88 3bnjA1 TYR 440 HA 0.02 -0.03 0.40 -0.75 4.56 4.18 3bnjA1 TYR 440 HB2 0.02 0.01 0.07 -0.04 3.06 3.12 3bnjA1 TYR 440 HB3 0.02 0.06 0.04 -0.04 2.98 3.06 3bnjA1 TYR 440 HD2 0.02 -0.02 -0.11 -0.04 7.15 7.00 3bnjA1 TYR 440 HE2 0.03 -0.04 -0.15 -0.04 6.85 6.64 3bnjA1 VAL 441 H -0.39 0.16 0.13 -0.55 8.24 7.59 3bnjA1 VAL 441 HA -0.24 0.14 0.86 -0.75 4.13 4.13 3bnjA1 VAL 441 HB -0.17 -0.05 0.12 -0.04 2.12 1.97 3bnjA1 VAL 441 HG13 -0.11 0.03 -0.09 -0.04 0.97 0.76 3bnjA1 VAL 441 HG23 -0.07 0.04 -0.07 -0.04 0.95 0.81 3bnjA1 ALA 442 H -0.25 0.11 0.04 -0.55 8.40 7.75 3bnjA1 ALA 442 HA -0.30 0.08 0.35 -0.75 4.34 3.71 3bnjA1 ALA 442 HB3 0.08 -0.00 0.07 -0.04 1.41 1.52 3bnjA1 PRO 443 HA -0.00 0.03 0.40 -0.51 4.44 4.37 3bnjA1 PRO 443 HB2 0.10 0.09 0.02 -0.04 2.28 2.45 3bnjA1 PRO 443 HB3 0.06 0.01 0.13 -0.04 2.02 2.18 3bnjA1 PRO 443 HG2 0.14 0.01 0.02 -0.04 2.03 2.16 3bnjA1 PRO 443 HG3 0.12 0.06 0.07 -0.04 2.03 2.24 3bnjA1 PRO 443 HD2 0.16 0.03 0.17 -0.04 3.68 4.01 3bnjA1 PRO 443 HD3 0.12 0.17 0.18 -0.04 3.65 4.08 3bnjA1 ASP 444 H 0.02 0.07 0.17 -0.55 8.40 8.11 3bnjA1 ASP 444 HA -0.15 0.14 0.61 -0.75 4.63 4.48 3bnjA1 ASP 444 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.75 3bnjA1 ASP 444 HB3 -0.11 -0.12 0.08 -0.04 2.70 2.51 3bnjA1 PHE 445 H -0.54 0.17 0.04 -0.55 8.34 7.46 3bnjA1 PHE 445 HA 0.02 0.11 0.60 -0.75 4.62 4.59 3bnjA1 PHE 445 HB2 0.02 -0.04 0.07 -0.04 3.15 3.17 3bnjA1 PHE 445 HB3 0.03 0.15 -0.18 -0.04 3.06 3.02 3bnjA1 PHE 445 HD2 0.02 0.08 -0.18 -0.04 7.28 7.16 3bnjA1 PHE 445 HE2 0.02 0.03 -0.06 -0.04 7.38 7.33 3bnjA1 PHE 445 HZ 0.02 0.11 0.12 -0.04 7.32 7.53 3bnjA1 GLU 446 H -0.04 0.14 -0.05 -0.55 8.60 8.10 3bnjA1 GLU 446 HA -0.07 0.17 0.34 -0.75 4.29 3.98 3bnjA1 GLU 446 HB2 -0.08 0.07 0.12 -0.04 2.09 2.16 3bnjA1 GLU 446 HB3 -0.14 -0.04 0.07 -0.04 1.99 1.84 3bnjA1 GLU 446 HG2 -0.02 0.02 -0.28 -0.04 2.34 2.02 3bnjA1 GLU 446 HG3 -0.04 0.05 -0.01 -0.04 2.34 2.29 3bnjA1 THR 447 H 0.04 0.05 -0.13 -0.55 8.28 7.70 3bnjA1 THR 447 HA 0.03 0.36 0.86 -0.75 4.39 4.88 3bnjA1 THR 447 HB 0.03 -0.02 0.15 -0.04 4.32 4.44 3bnjA1 THR 447 HG23 0.01 0.04 -0.09 -0.04 1.22 1.15 3bnjA1 LYS 448 H 0.04 0.25 0.17 -0.55 8.42 8.33 3bnjA1 LYS 448 HA 0.07 0.16 0.41 -0.75 4.32 4.20 3bnjA1 LYS 448 HB2 0.05 0.19 -0.03 -0.04 1.87 2.04 3bnjA1 LYS 448 HB3 0.05 -0.06 0.12 -0.04 1.79 1.85 3bnjA1 LYS 448 HG2 0.06 -0.00 -0.26 -0.04 1.46 1.22 3bnjA1 LYS 448 HG3 0.07 0.06 -0.10 -0.04 1.46 1.45 3bnjA1 LYS 448 HD2 0.06 -0.13 -0.27 -0.04 1.69 1.31 3bnjA1 LYS 448 HD3 0.05 0.01 -0.07 -0.04 1.68 1.63 3bnjA1 LYS 448 HE2 0.06 0.03 -0.07 -0.04 2.99 2.98 3bnjA1 LYS 448 HE3 0.07 0.03 -0.11 -0.04 2.99 2.94 3bnjA1 GLU 449 H 0.04 0.08 -0.14 -0.55 8.60 8.04 3bnjA1 GLU 449 HA 0.05 0.11 0.36 -0.75 4.29 4.05 3bnjA1 GLU 449 HB2 0.03 -0.06 0.07 -0.04 2.09 2.10 3bnjA1 GLU 449 HB3 0.03 0.08 -0.00 -0.04 1.99 2.06 3bnjA1 GLU 449 HG2 0.03 0.07 0.03 -0.04 2.34 2.42 3bnjA1 GLU 449 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 3bnjA1 LYS 450 H 0.05 0.01 -0.25 -0.55 8.42 7.68 3bnjA1 LYS 450 HA 0.05 0.10 0.42 -0.75 4.32 4.14 3bnjA1 LYS 450 HB2 0.06 -0.16 0.08 -0.04 1.87 1.82 3bnjA1 LYS 450 HB3 0.07 0.20 0.01 -0.04 1.79 2.03 3bnjA1 LYS 450 HG2 0.04 0.09 0.02 -0.04 1.46 1.56 3bnjA1 LYS 450 HG3 0.03 -0.08 0.00 -0.04 1.46 1.38 3bnjA1 LYS 450 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 3bnjA1 LYS 450 HD3 0.02 -0.16 -0.03 -0.04 1.68 1.47 3bnjA1 LYS 450 HE2 0.03 0.11 -0.10 -0.04 2.99 2.99 3bnjA1 LYS 450 HE3 0.02 0.06 -0.00 -0.04 2.99 3.03 3bnjA1 ALA 451 H 0.09 0.57 -0.14 -0.55 8.40 8.38 3bnjA1 ALA 451 HA 0.12 0.06 0.43 -0.75 4.34 4.20 3bnjA1 ALA 451 HB3 0.11 0.00 0.07 -0.04 1.41 1.55 3bnjA1 GLN 452 H 0.06 0.65 -0.08 -0.55 8.47 8.56 3bnjA1 GLN 452 HA 0.06 0.06 0.47 -0.75 4.36 4.19 3bnjA1 GLN 452 HB2 0.06 0.02 0.16 -0.04 2.15 2.35 3bnjA1 GLN 452 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 3bnjA1 GLN 452 HG2 0.07 0.11 0.07 -0.04 2.40 2.60 3bnjA1 GLN 452 HG3 0.07 0.02 0.07 -0.04 2.39 2.51 3bnjA1 GLN 452 HE21 0.06 -0.02 0.05 -0.04 6.97 7.03 3bnjA1 GLN 452 HE22 0.06 0.56 0.18 -0.04 7.69 8.46 3bnjA1 LYS 453 H 0.05 0.46 -0.21 -0.55 8.42 8.17 3bnjA1 LYS 453 HA 0.04 0.01 0.59 -0.75 4.32 4.20 3bnjA1 LYS 453 HB2 0.04 -0.02 0.15 -0.04 1.87 2.00 3bnjA1 LYS 453 HB3 0.05 0.13 0.18 -0.04 1.79 2.11 3bnjA1 LYS 453 HG2 0.04 0.05 -0.16 -0.04 1.46 1.34 3bnjA1 LYS 453 HG3 0.03 -0.04 0.06 -0.04 1.46 1.47 3bnjA1 LYS 453 HD2 0.03 -0.05 0.01 -0.04 1.69 1.64 3bnjA1 LYS 453 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 3bnjA1 LYS 453 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 3bnjA1 LYS 453 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 3bnjA1 LEU 454 H 0.06 0.44 -0.09 -0.55 8.37 8.23 3bnjA1 LEU 454 HA 0.05 0.05 0.44 -0.75 4.35 4.14 3bnjA1 LEU 454 HB2 0.05 0.10 0.11 -0.04 1.64 1.85 3bnjA1 LEU 454 HB3 0.05 -0.03 0.02 -0.04 1.64 1.64 3bnjA1 LEU 454 HG 0.08 0.13 0.10 -0.04 1.64 1.92 3bnjA1 LEU 454 HD13 0.14 -0.01 -0.13 -0.04 0.93 0.90 3bnjA1 LEU 454 HD23 0.08 -0.02 0.01 -0.04 0.89 0.92 3bnjA1 ALA 455 H 0.04 0.35 -0.34 -0.55 8.40 7.90 3bnjA1 ALA 455 HA 0.02 0.09 0.56 -0.75 4.34 4.25 3bnjA1 ALA 455 HB3 0.03 -0.04 0.03 -0.04 1.41 1.38 3bnjA1 LYS 456 H 0.04 0.33 -0.64 -0.55 8.42 7.60 3bnjA1 LYS 456 HA 0.03 0.02 0.29 -0.75 4.32 3.91 3bnjA1 LYS 456 HB2 0.03 0.11 0.01 -0.04 1.87 1.99 3bnjA1 LYS 456 HB3 0.03 -0.11 0.17 -0.04 1.79 1.83 3bnjA1 LYS 456 HG2 0.03 -0.01 0.01 -0.04 1.46 1.44 3bnjA1 LYS 456 HG3 0.03 0.13 -0.26 -0.04 1.46 1.32 3bnjA1 LYS 456 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 3bnjA1 LYS 456 HD3 0.02 -0.08 0.00 -0.04 1.68 1.58 3bnjA1 LYS 456 HE2 0.02 -0.06 0.00 -0.04 2.99 2.92 3bnjA1 LYS 456 HE3 0.03 0.11 -0.01 -0.04 2.99 3.07 3bnjA1 VAL 457 H 0.06 0.67 -0.03 -0.55 8.24 8.39 3bnjA1 VAL 457 HA 0.18 0.16 0.82 -0.75 4.13 4.54 3bnjA1 VAL 457 HB 0.08 -0.05 0.13 -0.04 2.12 2.24 3bnjA1 VAL 457 HG13 0.17 -0.02 -0.21 -0.04 0.97 0.87 3bnjA1 VAL 457 HG23 0.06 0.05 -0.23 -0.04 0.95 0.78 3bnjA1 ASP 458 H 0.07 0.29 0.02 -0.55 8.40 8.23 3bnjA1 ASP 458 HA -0.02 0.12 0.66 -0.75 4.63 4.64 3bnjA1 ASP 458 HB2 -0.11 0.14 0.05 -0.04 2.71 2.76 3bnjA1 ASP 458 HB3 -0.36 0.02 0.21 -0.04 2.70 2.54 3bnjA1 MET 459 H 0.06 0.41 0.01 -0.55 8.47 8.40 3bnjA1 MET 459 HA 0.29 0.09 0.22 -0.75 4.52 4.36 3bnjA1 MET 459 HB2 0.08 0.11 0.10 -0.04 2.15 2.39 3bnjA1 MET 459 HB3 0.06 -0.01 0.02 -0.04 2.03 2.06 3bnjA1 MET 459 HG2 0.08 -0.05 0.06 -0.04 2.63 2.67 3bnjA1 MET 459 HG3 0.07 0.11 0.06 -0.04 2.56 2.77 3bnjA1 MET 459 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.06 3bnjA1 GLU 460 H 0.00 0.12 -0.10 -0.55 8.60 8.07 3bnjA1 GLU 460 HA 0.00 0.08 0.40 -0.75 4.29 4.02 3bnjA1 GLU 460 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 3bnjA1 GLU 460 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.95 3bnjA1 GLU 460 HG2 0.02 0.03 0.05 -0.04 2.34 2.39 3bnjA1 GLU 460 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 3bnjA1 ALA 461 H -0.13 0.14 -0.28 -0.55 8.40 7.58 3bnjA1 ALA 461 HA -0.10 0.05 0.48 -0.75 4.34 4.02 3bnjA1 ALA 461 HB3 -0.29 0.05 0.08 -0.04 1.41 1.21 3bnjA1 PHE 462 H -0.22 0.43 -0.09 -0.55 8.34 7.92 3bnjA1 PHE 462 HA -0.07 0.04 0.48 -0.75 4.62 4.32 3bnjA1 PHE 462 HB2 -0.10 0.05 0.15 -0.04 3.15 3.21 3bnjA1 PHE 462 HB3 -0.13 0.00 0.02 -0.04 3.06 2.92 3bnjA1 PHE 462 HD2 -0.07 -0.05 -0.13 -0.04 7.28 6.99 3bnjA1 PHE 462 HE2 -0.05 -0.03 -0.03 -0.04 7.38 7.23 3bnjA1 PHE 462 HZ -0.05 0.06 -0.00 -0.04 7.32 7.29 3bnjA1 ILE 463 H 0.01 0.69 -0.07 -0.55 8.25 8.33 3bnjA1 ILE 463 HA -0.27 0.03 0.46 -0.75 4.18 3.64 3bnjA1 ILE 463 HB -0.02 0.08 0.16 -0.04 1.89 2.07 3bnjA1 ILE 463 HG12 -0.43 -0.06 0.01 -0.04 1.49 0.97 3bnjA1 ILE 463 HG13 -0.10 0.07 0.05 -0.04 1.21 1.19 3bnjA1 ILE 463 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 3bnjA1 ILE 463 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 3bnjA1 ALA 464 H -0.02 0.55 -0.10 -0.55 8.40 8.29 3bnjA1 ALA 464 HA 0.02 0.00 0.39 -0.75 4.34 3.99 3bnjA1 ALA 464 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 3bnjA1 GLU 465 H -0.00 0.54 -0.15 -0.55 8.60 8.44 3bnjA1 GLU 465 HA 0.03 -0.01 0.44 -0.75 4.29 4.00 3bnjA1 GLU 465 HB2 0.01 0.02 0.14 -0.04 2.09 2.21 3bnjA1 GLU 465 HB3 0.06 0.14 0.16 -0.04 1.99 2.31 3bnjA1 GLU 465 HG2 0.04 -0.01 -0.14 -0.04 2.34 2.20 3bnjA1 GLU 465 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 3bnjA1 LYS 466 H 0.02 0.54 -0.19 -0.55 8.42 8.23 3bnjA1 LYS 466 HA 0.14 0.06 0.34 -0.75 4.32 4.11 3bnjA1 LYS 466 HB2 -0.06 0.05 0.10 -0.04 1.87 1.92 3bnjA1 LYS 466 HB3 -0.11 0.02 0.17 -0.04 1.79 1.83 3bnjA1 LYS 466 HG2 0.03 -0.03 -0.07 -0.04 1.46 1.35 3bnjA1 LYS 466 HG3 0.29 -0.10 -0.14 -0.04 1.46 1.46 3bnjA1 LYS 466 HD2 0.07 0.04 -0.04 -0.04 1.69 1.72 3bnjA1 LYS 466 HD3 -0.06 -0.14 -0.07 -0.04 1.68 1.38 3bnjA1 LYS 466 HE2 0.21 0.09 -0.20 -0.04 2.99 3.05 3bnjA1 LYS 466 HE3 0.43 -0.14 0.02 -0.04 2.99 3.25 3bnjA1 LEU 467 H 0.07 0.66 -0.11 -0.55 8.37 8.44 3bnjA1 LEU 467 HA 0.12 -0.00 0.35 -0.75 4.35 4.06 3bnjA1 LEU 467 HB2 0.05 0.12 0.14 -0.04 1.64 1.92 3bnjA1 LEU 467 HB3 0.04 -0.06 0.01 -0.04 1.64 1.59 3bnjA1 LEU 467 HG 0.15 0.18 0.04 -0.04 1.64 1.97 3bnjA1 LEU 467 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.92 3bnjA1 LEU 467 HD23 0.23 -0.02 -0.06 -0.04 0.89 1.00 3bnjA1 LYS 468 H 0.06 0.48 -0.20 -0.55 8.42 8.20 3bnjA1 LYS 468 HA 0.01 -0.01 0.39 -0.75 4.32 3.95 3bnjA1 LYS 468 HB2 0.03 0.03 0.13 -0.04 1.87 2.02 3bnjA1 LYS 468 HB3 0.06 0.19 0.17 -0.04 1.79 2.16 3bnjA1 LYS 468 HG2 0.03 -0.02 -0.15 -0.04 1.46 1.28 3bnjA1 LYS 468 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 3bnjA1 LYS 468 HD2 0.03 0.03 0.00 -0.04 1.69 1.71 3bnjA1 LYS 468 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 3bnjA1 LYS 468 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 3bnjA1 LYS 468 HE3 0.01 0.05 -0.01 -0.04 2.99 3.01 3bnjA1 PHE 469 H 0.19 0.57 -0.13 -0.55 8.34 8.42 3bnjA1 PHE 469 HA -0.07 -0.06 0.53 -0.75 4.62 4.26 3bnjA1 PHE 469 HB2 -0.01 0.01 0.11 -0.04 3.15 3.22 3bnjA1 PHE 469 HB3 0.01 0.18 0.25 -0.04 3.06 3.46 3bnjA1 PHE 469 HD2 -0.06 0.12 0.04 -0.04 7.28 7.35 3bnjA1 PHE 469 HE2 -0.36 0.04 -0.08 -0.04 7.38 6.94 3bnjA1 PHE 469 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 3bnjA1 LYS 470 H 0.03 0.67 -0.10 -0.55 8.42 8.47 3bnjA1 LYS 470 HA -0.62 -0.04 0.29 -0.75 4.32 3.20 3bnjA1 LYS 470 HB2 0.00 0.11 0.13 -0.04 1.87 2.07 3bnjA1 LYS 470 HB3 -0.07 -0.07 -0.05 -0.04 1.79 1.57 3bnjA1 LYS 470 HG2 0.11 -0.03 -0.04 -0.04 1.46 1.45 3bnjA1 LYS 470 HG3 0.29 0.21 -0.00 -0.04 1.46 1.92 3bnjA1 LYS 470 HD2 0.41 0.03 -0.09 -0.04 1.69 2.01 3bnjA1 LYS 470 HD3 0.31 -0.05 -0.12 -0.04 1.68 1.78 3bnjA1 LYS 470 HE2 0.13 -0.06 -0.10 -0.04 2.99 2.92 3bnjA1 LYS 470 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.85 3bnjA1 GLN 471 H -0.10 0.52 -0.28 -0.55 8.47 8.06 3bnjA1 GLN 471 HA -0.10 0.02 0.40 -0.75 4.36 3.93 3bnjA1 GLN 471 HB2 -0.05 0.10 0.12 -0.04 2.15 2.27 3bnjA1 GLN 471 HB3 -0.05 -0.08 0.06 -0.04 2.02 1.91 3bnjA1 GLN 471 HG2 -0.06 -0.07 0.01 -0.04 2.40 2.24 3bnjA1 GLN 471 HG3 -0.06 -0.01 -0.02 -0.04 2.39 2.25 3bnjA1 GLN 471 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.80 3bnjA1 GLN 471 HE22 -0.05 -0.02 -0.04 -0.04 7.69 7.54 3bnjA1 THR 472 H -0.20 0.29 -0.49 -0.55 8.28 7.33 3bnjA1 THR 472 HA -0.10 0.16 0.88 -0.75 4.39 4.57 3bnjA1 THR 472 HB -0.07 -0.05 0.08 -0.04 4.32 4.25 3bnjA1 THR 472 HG23 -0.04 -0.00 -0.08 -0.04 1.22 1.05 3bnjA1 LEU 473 H -0.23 0.25 0.23 -0.55 8.37 8.07 3bnjA1 LEU 473 HA -0.26 -0.01 0.23 -0.75 4.35 3.56 3bnjA1 LEU 473 HB2 -0.10 0.04 0.08 -0.04 1.64 1.62 3bnjA1 LEU 473 HB3 -0.29 0.12 0.10 -0.04 1.64 1.53 3bnjA1 LEU 473 HG -1.30 -0.03 -0.27 -0.04 1.64 0.00 3bnjA1 LEU 473 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.86 3bnjA1 LEU 473 HD23 0.21 -0.00 -0.42 -0.04 0.89 0.64 3bnjA1 GLU 474 H -1.02 0.61 -0.05 -0.55 8.60 7.60 3bnjA1 GLU 474 HA -0.89 0.02 0.37 -0.75 4.29 3.03 3bnjA1 GLU 474 HB2 -1.22 0.03 0.00 -0.04 2.09 0.86 3bnjA1 GLU 474 HB3 -0.48 0.25 0.11 -0.04 1.99 1.83 3bnjA1 GLU 474 HG2 -0.01 -0.09 -0.13 -0.04 2.34 2.07 3bnjA1 GLU 474 HG3 0.09 0.01 -0.01 -0.04 2.34 2.39 3bnjA1 GLN 475 H -0.27 0.33 -0.43 -0.55 8.47 7.55 3bnjA1 GLN 475 HA -0.04 -0.01 0.40 -0.75 4.36 3.95 3bnjA1 GLN 475 HB2 -0.09 0.18 -0.00 -0.04 2.15 2.19 3bnjA1 GLN 475 HB3 -0.05 -0.11 0.03 -0.04 2.02 1.86 3bnjA1 GLN 475 HG2 -0.13 0.31 0.02 -0.04 2.40 2.55 3bnjA1 GLN 475 HG3 -0.07 -0.03 0.02 -0.04 2.39 2.27 3bnjA1 GLN 475 HE21 -0.03 -0.09 -0.08 -0.04 6.97 6.72 3bnjA1 GLN 475 HE22 -0.12 0.49 0.02 -0.04 7.69 8.04 3bnjA1 GLU 476 H -0.14 0.50 -0.19 -0.55 8.60 8.22 3bnjA1 GLU 476 HA 0.02 -0.02 0.51 -0.75 4.29 4.04 3bnjA1 GLU 476 HB2 -0.06 0.14 0.11 -0.04 2.09 2.24 3bnjA1 GLU 476 HB3 0.05 -0.07 0.00 -0.04 1.99 1.93 3bnjA1 GLU 476 HG2 -0.07 0.22 -0.05 -0.04 2.34 2.40 3bnjA1 GLU 476 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 3bnjA1 TRP 477 H 0.03 0.66 -0.14 -0.55 7.97 7.98 3bnjA1 TRP 477 HA -0.02 -0.05 0.30 -0.75 4.62 4.09 3bnjA1 TRP 477 HB2 -0.01 0.22 0.15 -0.04 3.23 3.55 3bnjA1 TRP 477 HB3 -0.02 0.20 -0.21 -0.04 3.23 3.16 3bnjA1 TRP 477 HD1 0.00 -0.07 -0.15 -0.04 7.22 6.96 3bnjA1 TRP 477 HE1 0.05 -0.04 -0.14 -0.04 10.20 10.02 3bnjA1 TRP 477 HE3 0.13 0.07 -0.02 -0.04 7.59 7.74 3bnjA1 TRP 477 HZ2 0.08 -0.02 -0.08 -0.04 7.44 7.38 3bnjA1 TRP 477 HZ3 0.12 0.05 -0.06 -0.04 7.13 7.20 3bnjA1 TRP 477 HH2 -0.54 0.02 -0.11 -0.04 7.19 6.52 3bnjA1 LYS 478 H 0.18 0.57 -0.15 -0.55 8.42 8.47 3bnjA1 LYS 478 HA 0.10 0.04 0.39 -0.75 4.32 4.10 3bnjA1 LYS 478 HB2 0.06 0.10 0.13 -0.04 1.87 2.13 3bnjA1 LYS 478 HB3 0.06 -0.08 -0.03 -0.04 1.79 1.71 3bnjA1 LYS 478 HG2 0.11 -0.03 -0.03 -0.04 1.46 1.47 3bnjA1 LYS 478 HG3 0.18 0.11 0.01 -0.04 1.46 1.72 3bnjA1 LYS 478 HD2 0.07 0.04 -0.08 -0.04 1.69 1.68 3bnjA1 LYS 478 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.60 3bnjA1 LYS 478 HE2 0.10 -0.04 -0.06 -0.04 2.99 2.95 3bnjA1 LYS 478 HE3 0.10 -0.02 -0.06 -0.04 2.99 2.97 3bnjA1 LYS 479 H 0.06 0.66 -0.13 -0.55 8.42 8.45 3bnjA1 LYS 479 HA 0.03 0.00 0.41 -0.75 4.32 4.00 3bnjA1 LYS 479 HB2 0.03 0.00 0.20 -0.04 1.87 2.06 3bnjA1 LYS 479 HB3 0.02 0.00 0.02 -0.04 1.79 1.79 3bnjA1 LYS 479 HG2 0.01 -0.08 0.04 -0.04 1.46 1.39 3bnjA1 LYS 479 HG3 0.01 0.15 0.08 -0.04 1.46 1.67 3bnjA1 LYS 479 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 3bnjA1 LYS 479 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 3bnjA1 LYS 479 HE2 -0.02 0.03 -0.12 -0.04 2.99 2.85 3bnjA1 LYS 479 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3bnjA1 GLN 480 H 0.07 0.73 -0.15 -0.55 8.47 8.58 3bnjA1 GLN 480 HA 0.03 0.00 0.45 -0.75 4.36 4.08 3bnjA1 GLN 480 HB2 0.07 0.12 0.15 -0.04 2.15 2.45 3bnjA1 GLN 480 HB3 0.03 -0.04 0.02 -0.04 2.02 1.98 3bnjA1 GLN 480 HG2 0.04 -0.06 0.02 -0.04 2.40 2.36 3bnjA1 GLN 480 HG3 0.06 0.02 0.08 -0.04 2.39 2.51 3bnjA1 GLN 480 HE21 0.15 -0.05 -0.08 -0.04 6.97 6.94 3bnjA1 GLN 480 HE22 0.07 0.02 -0.03 -0.04 7.69 7.70 3bnjA1 ALA 481 H 0.04 0.66 -0.06 -0.55 8.40 8.49 3bnjA1 ALA 481 HA -0.03 0.07 0.50 -0.75 4.34 4.13 3bnjA1 ALA 481 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 3bnjA1 ILE 482 H 0.02 0.60 -0.18 -0.55 8.25 8.14 3bnjA1 ILE 482 HA 0.01 0.18 0.62 -0.75 4.18 4.24 3bnjA1 ILE 482 HB 0.02 0.09 0.17 -0.04 1.89 2.13 3bnjA1 ILE 482 HG12 0.02 -0.03 -0.12 -0.04 1.49 1.33 3bnjA1 ILE 482 HG13 0.02 0.04 -0.02 -0.04 1.21 1.21 3bnjA1 ILE 482 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.83 3bnjA1 ILE 482 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.72 3bnjA1 ALA 483 H 0.01 0.56 -0.06 -0.55 8.40 8.37 3bnjA1 ALA 483 HA 0.00 -0.00 0.39 -0.75 4.34 3.97 3bnjA1 ALA 483 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 3bnjA1 LYS 484 H -0.01 0.52 -0.18 -0.55 8.42 8.20 3bnjA1 LYS 484 HA -0.01 0.04 0.46 -0.75 4.32 4.05 3bnjA1 LYS 484 HB2 -0.03 0.06 0.14 -0.04 1.87 2.00 3bnjA1 LYS 484 HB3 -0.03 -0.07 0.07 -0.04 1.79 1.73 3bnjA1 LYS 484 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.38 3bnjA1 LYS 484 HG3 -0.01 0.10 0.07 -0.04 1.46 1.58 3bnjA1 LYS 484 HD2 -0.03 -0.05 -0.00 -0.04 1.69 1.56 3bnjA1 LYS 484 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 3bnjA1 LYS 484 HE2 -0.03 -0.01 -0.30 -0.04 2.99 2.61 3bnjA1 LYS 484 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 3bnjA1 GLY 485 H -0.01 0.36 -0.55 -0.55 8.43 7.68 3bnjA1 GLY 485 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 3bnjA1 GLY 485 HA3 -0.02 0.05 0.58 -0.51 4.01 4.11 3bnjA1 ARG 486 H -0.03 0.54 0.03 -0.55 8.46 8.45 3bnjA1 ARG 486 HA -0.04 0.07 0.67 -0.75 4.34 4.28 3bnjA1 ARG 486 HB2 -0.05 0.07 0.08 -0.04 1.90 1.95 3bnjA1 ARG 486 HB3 -0.07 -0.06 0.03 -0.04 1.80 1.65 3bnjA1 ARG 486 HG2 -0.05 0.03 -0.11 -0.04 1.67 1.50 3bnjA1 ARG 486 HG3 -0.08 0.05 0.05 -0.04 1.67 1.65 3bnjA1 ARG 486 HD2 -0.08 -0.06 0.05 -0.04 3.22 3.08 3bnjA1 ARG 486 HD3 -0.06 0.02 -0.07 -0.04 3.22 3.08 3bnjA1 LEU 487 H -0.01 0.37 -0.16 -0.55 8.37 8.02 3bnjA1 LEU 487 HA 0.01 0.07 0.71 -0.75 4.35 4.39 3bnjA1 LEU 487 HB2 -0.01 0.04 -0.33 -0.04 1.64 1.30 3bnjA1 LEU 487 HB3 0.01 -0.03 -0.34 -0.04 1.64 1.23 3bnjA1 LEU 487 HG 0.02 -0.08 -0.52 -0.04 1.64 1.03 3bnjA1 LEU 487 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 3bnjA1 LEU 487 HD23 0.04 0.03 -0.10 -0.04 0.89 0.82 3bnjA1 ASN 488 H 0.03 0.15 0.08 -0.55 8.53 8.25 3bnjA1 ASN 488 HA 0.03 0.26 0.77 -0.75 4.76 5.07 3bnjA1 ASN 488 HB2 0.04 0.09 0.03 -0.04 2.88 3.00 3bnjA1 ASN 488 HB3 0.07 -0.09 0.18 -0.04 2.79 2.91 3bnjA1 ASN 488 HD21 0.04 0.04 0.00 -0.04 7.03 7.07 3bnjA1 ASN 488 HD22 0.04 0.00 -0.01 -0.04 7.74 7.74 3bnjA1 PRO 489 HA 0.04 0.11 0.30 -0.51 4.44 4.38 3bnjA1 PRO 489 HB2 0.03 0.03 -0.05 -0.04 2.28 2.26 3bnjA1 PRO 489 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 3bnjA1 PRO 489 HG2 0.03 -0.00 0.04 -0.04 2.03 2.06 3bnjA1 PRO 489 HG3 0.02 0.10 0.06 -0.04 2.03 2.17 3bnjA1 PRO 489 HD2 0.02 0.09 0.25 -0.04 3.68 4.00 3bnjA1 PRO 489 HD3 0.02 0.26 0.16 -0.04 3.65 4.05 3bnjA1 GLU 490 H 0.05 0.08 -0.43 -0.55 8.60 7.76 3bnjA1 GLU 490 HA 0.07 0.09 0.43 -0.75 4.29 4.13 3bnjA1 GLU 490 HB2 0.07 0.02 0.07 -0.04 2.09 2.20 3bnjA1 GLU 490 HB3 0.10 -0.03 0.02 -0.04 1.99 2.05 3bnjA1 GLU 490 HG2 0.13 0.00 -0.02 -0.04 2.34 2.41 3bnjA1 GLU 490 HG3 0.14 0.03 -0.10 -0.04 2.34 2.37 3bnjA1 SER 491 H 0.07 0.47 -0.20 -0.55 8.46 8.25 3bnjA1 SER 491 HA 0.07 0.07 0.37 -0.75 4.49 4.25 3bnjA1 SER 491 HB2 -0.01 -0.02 0.18 -0.04 3.95 4.06 3bnjA1 SER 491 HB3 0.10 -0.13 0.16 -0.04 3.93 4.02 3bnjA1 LEU 492 H 0.04 0.41 -0.54 -0.55 8.37 7.74 3bnjA1 LEU 492 HA -0.00 0.13 0.55 -0.75 4.35 4.27 3bnjA1 LEU 492 HB2 0.05 0.12 0.03 -0.04 1.64 1.80 3bnjA1 LEU 492 HB3 0.05 -0.08 0.09 -0.04 1.64 1.66 3bnjA1 LEU 492 HG 0.03 -0.03 -0.06 -0.04 1.64 1.54 3bnjA1 LEU 492 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 3bnjA1 LEU 492 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 3bnjA1 LYS 493 H 0.10 0.38 -0.29 -0.55 8.42 8.07 3bnjA1 LYS 493 HA 0.09 -0.06 0.38 -0.75 4.32 3.97 3bnjA1 LYS 493 HB2 0.13 0.09 0.15 -0.04 1.87 2.21 3bnjA1 LYS 493 HB3 0.08 -0.01 0.01 -0.04 1.79 1.82 3bnjA1 LYS 493 HG2 0.06 -0.05 0.04 -0.04 1.46 1.47 3bnjA1 LYS 493 HG3 0.08 0.07 0.14 -0.04 1.46 1.71 3bnjA1 LYS 493 HD2 0.08 0.03 0.09 -0.04 1.69 1.85 3bnjA1 LYS 493 HD3 0.06 -0.01 0.03 -0.04 1.68 1.72 3bnjA1 LYS 493 HE2 0.05 -0.02 0.01 -0.04 2.99 2.98 3bnjA1 LYS 493 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 3bnjA1 GLY 494 H 0.10 0.10 0.21 -0.55 8.43 8.30 3bnjA1 GLY 494 HA2 0.11 -0.07 0.28 -0.51 4.01 3.82 3bnjA1 GLY 494 HA3 0.13 0.17 0.26 -0.51 4.01 4.06 3bnjA1 VAL 495 H 0.17 0.53 -0.44 -0.55 8.24 7.95 3bnjA1 VAL 495 HA 0.46 0.11 0.24 -0.75 4.13 4.19 3bnjA1 VAL 495 HB 0.02 0.12 -0.07 -0.04 2.12 2.15 3bnjA1 VAL 495 HG13 0.08 0.00 -0.09 -0.04 0.97 0.93 3bnjA1 VAL 495 HG23 -0.09 -0.02 0.08 -0.04 0.95 0.88 3bnjA1 ASP 496 H 0.15 0.07 -0.26 -0.55 8.40 7.81 3bnjA1 ASP 496 HA 0.18 0.28 0.90 -0.75 4.63 5.23 3bnjA1 ASP 496 HB2 0.13 0.02 -0.11 -0.04 2.71 2.71 3bnjA1 ASP 496 HB3 0.09 -0.01 0.07 -0.04 2.70 2.81 3bnjA1 GLU 497 H 0.13 0.33 -0.25 -0.55 8.60 8.26 3bnjA1 GLU 497 HA 0.12 0.19 0.73 -0.75 4.29 4.56 3bnjA1 GLU 497 HB2 0.06 0.14 0.07 -0.04 2.09 2.31 3bnjA1 GLU 497 HB3 0.05 -0.29 0.09 -0.04 1.99 1.79 3bnjA1 GLU 497 HG2 0.06 0.06 -0.09 -0.04 2.34 2.33 3bnjA1 GLU 497 HG3 0.10 -0.07 -0.22 -0.04 2.34 2.11 3bnjA1 LYS 498 H 0.03 0.29 -0.03 -0.55 8.42 8.16 3bnjA1 LYS 498 HA -0.14 0.23 1.09 -0.75 4.32 4.75 3bnjA1 LYS 498 HB2 -0.18 0.07 0.03 -0.04 1.87 1.75 3bnjA1 LYS 498 HB3 -0.19 0.09 0.02 -0.04 1.79 1.67 3bnjA1 LYS 498 HG2 -0.07 -0.02 -0.01 -0.04 1.46 1.32 3bnjA1 LYS 498 HG3 -0.05 -0.22 -0.31 -0.04 1.46 0.84 3bnjA1 LYS 498 HD2 -0.17 0.19 0.00 -0.04 1.69 1.68 3bnjA1 LYS 498 HD3 -0.14 -0.02 0.02 -0.04 1.68 1.50 3bnjA1 LYS 498 HE2 -0.06 0.00 -0.07 -0.04 2.99 2.82 3bnjA1 LYS 498 HE3 -0.06 -0.16 -0.10 -0.04 2.99 2.63 3bnjA1 SER 499 H -0.69 0.74 0.37 -0.55 8.46 8.34 3bnjA1 SER 499 HA -0.37 0.18 0.52 -0.75 4.49 4.06 3bnjA1 SER 499 HB2 -0.67 0.00 0.13 -0.04 3.95 3.37 3bnjA1 SER 499 HB3 -1.02 0.17 -0.13 -0.04 3.93 2.91 3bnjA1 SER 500 H -0.21 0.19 0.11 -0.55 8.46 8.01 3bnjA1 SER 500 HA -0.12 0.14 0.63 -0.75 4.49 4.39 3bnjA1 SER 500 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 3bnjA1 SER 500 HB3 -0.04 -0.04 0.06 -0.04 3.93 3.87 3bnjA1 TYR 501 H -0.72 -0.03 -0.28 -0.55 8.29 6.71 3bnjA1 TYR 501 HA -0.01 0.23 0.85 -0.75 4.56 4.87 3bnjA1 TYR 501 HB2 0.07 0.03 0.09 -0.04 3.06 3.21 3bnjA1 TYR 501 HB3 0.01 -0.00 -0.10 -0.04 2.98 2.86 3bnjA1 TYR 501 HD2 0.10 -0.06 -0.11 -0.04 7.15 7.04 3bnjA1 TYR 501 HE2 0.16 0.06 -0.06 -0.04 6.85 6.98 3bnjA1 TYR 502 H -0.72 0.06 -0.05 -0.55 8.29 7.04 3bnjA1 TYR 502 HA -0.03 0.16 0.29 -0.75 4.56 4.22 3bnjA1 TYR 502 HB2 -0.04 -0.01 0.01 -0.04 3.06 2.98 3bnjA1 TYR 502 HB3 -0.01 0.14 0.02 -0.04 2.98 3.10 3bnjA1 TYR 502 HD2 -0.14 0.04 -0.36 -0.04 7.15 6.65 3bnjA1 TYR 502 HE2 -0.11 0.06 -0.39 -0.04 6.85 6.38 3bnjA1 ASP 503 H 0.11 0.28 0.00 -0.55 8.40 8.25 3bnjA1 ASP 503 HA 0.02 0.18 0.84 -0.75 4.63 4.91 3bnjA1 ASP 503 HB2 -0.06 0.11 -0.10 -0.04 2.71 2.63 3bnjA1 ASP 503 HB3 -0.00 0.02 0.11 -0.04 2.70 2.79 3bnjA1 LYS 504 H 0.11 0.83 0.31 -0.55 8.42 9.12 3bnjA1 LYS 504 HA 0.04 0.12 0.56 -0.75 4.32 4.28 3bnjA1 LYS 504 HB2 0.05 -0.09 0.16 -0.04 1.87 1.95 3bnjA1 LYS 504 HB3 0.02 0.02 0.15 -0.04 1.79 1.94 3bnjA1 LYS 504 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.45 3bnjA1 LYS 504 HG3 0.10 0.04 0.07 -0.04 1.46 1.63 3bnjA1 LYS 504 HD2 0.03 -0.06 0.06 -0.04 1.69 1.69 3bnjA1 LYS 504 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 3bnjA1 LYS 504 HE2 -0.22 -0.06 -0.03 -0.04 2.99 2.64 3bnjA1 LYS 504 HE3 -0.16 0.06 -0.01 -0.04 2.99 2.84 3bnjA1 THR 505 H 0.02 -0.02 -0.25 -0.55 8.28 7.48 3bnjA1 THR 505 HA -0.00 -0.02 0.14 -0.75 4.39 3.75 3bnjA1 THR 505 HB 0.01 0.16 0.04 -0.04 4.32 4.49 3bnjA1 THR 505 HG23 -0.00 -0.01 0.08 -0.04 1.22 1.24 3bnjA1 LYS 506 H 0.01 -0.09 -0.05 -0.55 8.42 7.73 3bnjA1 LYS 506 HA 0.00 0.29 0.77 -0.75 4.32 4.63 3bnjA1 LYS 506 HB2 0.02 0.08 -0.19 -0.04 1.87 1.74 3bnjA1 LYS 506 HB3 0.03 -0.03 -0.09 -0.04 1.79 1.66 3bnjA1 LYS 506 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.38 3bnjA1 LYS 506 HG3 0.01 0.01 0.04 -0.04 1.46 1.49 3bnjA1 LYS 506 HD2 0.01 0.03 -0.08 -0.04 1.69 1.62 3bnjA1 LYS 506 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3bnjA1 LYS 506 HE2 0.00 -0.04 0.03 -0.04 2.99 2.95 3bnjA1 LYS 506 HE3 0.00 -0.02 0.15 -0.04 2.99 3.09 3bnjA1 LYS 507 H -0.00 -0.08 -0.05 -0.55 8.42 7.74 3bnjA1 LYS 507 HA 0.05 0.09 -0.05 -0.75 4.32 3.65 3bnjA1 LYS 507 HB2 -0.03 -0.15 0.04 -0.04 1.87 1.69 3bnjA1 LYS 507 HB3 -0.06 0.03 0.04 -0.04 1.79 1.76 3bnjA1 LYS 507 HG2 0.00 0.07 0.07 -0.04 1.46 1.56 3bnjA1 LYS 507 HG3 0.13 0.27 0.13 -0.04 1.46 1.95 3bnjA1 LYS 507 HD2 -0.10 -0.16 0.01 -0.04 1.69 1.39 3bnjA1 LYS 507 HD3 -0.42 0.12 0.06 -0.04 1.68 1.40 3bnjA1 LYS 507 HE2 0.27 0.21 0.05 -0.04 2.99 3.48 3bnjA1 LYS 507 HE3 0.13 -0.54 -0.11 -0.04 2.99 2.44