============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. HIS 4 0.900 39.991 7.276 21.985 -99.200 -91.000 PHE 10 1.000 27.967 -6.889 10.093 -99.200 -91.000 PHE 12 1.000 31.273 -8.239 6.003 -99.200 -91.000 HIS 15 0.900 24.056 -3.133 9.247 -99.200 -91.000 PHE 35 1.000 33.361 11.797 18.330 -99.200 -91.000 PHE 37 1.000 33.430 4.347 11.123 -99.200 -91.000 PHE 38 1.000 38.526 1.589 16.703 -99.200 -91.000 PHE 48 1.000 39.945 9.566 3.415 -99.200 -91.000 PHE 54 1.000 39.873 17.580 7.456 -99.200 -91.000 TYR 60 0.840 37.491 7.445 8.865 -99.200 -91.000 TYR 61 0.840 42.832 4.493 14.866 -99.200 -91.000 HIS 64 0.900 44.364 -7.884 12.513 -99.200 -91.000 TYR 71 0.840 37.815 -15.847 1.285 -99.200 -91.000 PHE 82 1.000 27.829 -17.258 7.545 -99.200 -91.000 PHE 84 1.000 34.081 -8.118 10.989 -99.200 -91.000 PHE 92 1.000 35.106 -4.404 15.502 -99.200 -91.000 HIS 94 0.900 44.675 -8.525 19.106 -99.200 -91.000 PHE 115 1.000 23.410 -6.512 12.314 -99.200 -91.000 PHE 116 1.000 30.182 -5.008 15.391 -99.200 -91.000 TRP 117 1.040 27.541 -10.884 20.371 -99.200 -91.000 TRP6 117 1.020 28.827 -11.812 22.127 -99.200 -91.000 PHE 118 1.000 31.814 -7.392 19.736 -99.200 -91.000 HIS 127 0.900 36.657 -0.043 34.767 -99.200 -91.000 TRP 130 1.040 27.169 -1.355 23.678 -99.200 -91.000 TRP6 130 1.020 25.590 -3.081 24.053 -99.200 -91.000 TRP 134 1.040 17.471 -2.380 14.598 -99.200 -91.000 TRP6 134 1.020 18.365 -4.554 14.332 -99.200 -91.000 HIS 139 0.900 9.740 -3.219 11.121 -99.200 -91.000 HIS 144 0.900 16.580 -9.935 14.989 -99.200 -91.000 TYR 146 0.840 8.725 -9.243 22.448 -99.200 -91.000 HIS 160 0.900 7.474 -28.353 9.819 -99.200 -91.000 PHE 171 1.000 4.466 -5.919 11.812 -99.200 -91.000 PHE 191 1.000 24.128 -11.247 9.892 -99.200 -91.000 HIS 196 0.900 19.625 -16.451 21.318 -99.200 -91.000 PHE 213 1.000 9.167 8.454 11.233 -99.200 -91.000 HIS 217 0.900 3.223 0.038 14.921 -99.200 -91.000 PHE 228 1.000 16.090 -2.012 23.601 -99.200 -91.000 PHE 237 1.000 20.797 7.200 11.434 -99.200 -91.000 HIS 250 0.900 26.288 6.194 -14.950 -99.200 -91.000 TRP 255 1.040 16.513 9.528 -18.989 -99.200 -91.000 TRP6 255 1.020 14.729 8.271 -18.082 -99.200 -91.000 HIS 259 0.900 11.495 10.500 -18.721 -99.200 -91.000 TYR 266 0.840 15.572 4.030 -7.832 -99.200 -91.000 PHE 269 1.000 14.828 -5.894 -7.359 -99.200 -91.000 HIS 278 0.900 13.782 -17.627 -11.747 -99.200 -91.000 PHE 292 1.000 3.833 1.469 -16.141 -99.200 -91.000 PHE 294 1.000 13.682 0.620 -17.889 -99.200 -91.000 TRP 296 1.040 17.042 -2.861 -12.930 -99.200 -91.000 TRP6 296 1.020 16.151 -4.494 -14.415 -99.200 -91.000 PHE 298 1.000 21.218 -5.896 -13.704 -99.200 -91.000 PHE 310 1.000 15.957 -4.403 -20.569 -99.200 -91.000 TRP 323 1.040 25.599 3.739 -5.830 -99.200 -91.000 TRP6 323 1.020 24.939 1.830 -4.596 -99.200 -91.000 HIS 332 0.900 12.620 14.409 -10.878 -99.200 -91.000 PHE 338 1.000 12.683 2.135 -3.898 -99.200 -91.000 HIS 341 0.900 16.718 -4.157 -0.718 -99.200 -91.000 TRP 344 1.040 14.583 1.187 8.841 -99.200 -91.000 TRP6 344 1.020 12.229 0.932 8.912 -99.200 -91.000 PHE 362 1.000 15.605 -10.318 -4.082 -99.200 -91.000 PHE 363 1.000 20.106 -10.157 2.360 -99.200 -91.000 PHE 421 1.000 10.406 16.748 5.484 -99.200 -91.000 PHE 434 1.000 21.583 12.939 15.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hbfA1 ASN 12 HA 0.00 -0.13 0.23 -0.75 4.76 4.11 3hbfA1 LEU 13 H -0.00 0.04 0.12 -0.55 8.37 7.98 3hbfA1 LEU 13 HA -0.01 0.30 0.97 -0.75 4.35 4.86 3hbfA1 LEU 13 HB2 0.00 -0.05 0.09 -0.04 1.64 1.64 3hbfA1 LEU 13 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 3hbfA1 LEU 13 HG 0.00 0.02 0.06 -0.04 1.64 1.68 3hbfA1 LEU 13 HD13 -0.00 0.07 -0.21 -0.04 0.93 0.74 3hbfA1 LEU 13 HD23 0.00 -0.03 0.01 -0.04 0.89 0.84 3hbfA1 LEU 14 H -0.01 0.02 -0.02 -0.55 8.37 7.81 3hbfA1 LEU 14 HA 0.01 0.04 0.42 -0.75 4.35 4.07 3hbfA1 LEU 14 HB2 -0.05 -0.02 0.05 -0.04 1.64 1.58 3hbfA1 LEU 14 HB3 -0.04 0.02 -0.02 -0.04 1.64 1.57 3hbfA1 LEU 14 HG -0.00 -0.13 0.07 -0.04 1.64 1.53 3hbfA1 LEU 14 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 3hbfA1 LEU 14 HD23 0.01 0.02 -0.04 -0.04 0.89 0.83 3hbfA1 HIS 15 H 0.05 0.10 0.24 -0.55 8.41 8.25 3hbfA1 HIS 15 HA -0.13 0.26 0.90 -0.75 4.63 4.90 3hbfA1 HIS 15 HB2 -0.03 0.13 -0.24 -0.04 3.26 3.08 3hbfA1 HIS 15 HB3 -0.02 0.07 -0.05 -0.04 3.20 3.16 3hbfA1 HIS 15 HD2 -0.04 0.19 -0.23 -0.04 6.97 6.85 3hbfA1 HIS 15 HE1 0.01 -0.10 -0.45 -0.04 7.75 7.17 3hbfA1 VAL 16 H -0.09 1.02 0.35 -0.55 8.24 8.98 3hbfA1 VAL 16 HA -0.03 0.16 1.08 -0.75 4.13 4.59 3hbfA1 VAL 16 HB -0.31 -0.02 0.15 -0.04 2.12 1.91 3hbfA1 VAL 16 HG13 0.23 -0.03 -0.19 -0.04 0.97 0.94 3hbfA1 VAL 16 HG23 -0.18 0.01 -0.11 -0.04 0.95 0.63 3hbfA1 ALA 17 H -0.01 0.57 0.42 -0.55 8.40 8.83 3hbfA1 ALA 17 HA 0.27 0.13 0.88 -0.75 4.34 4.87 3hbfA1 ALA 17 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 3hbfA1 VAL 18 H 0.31 0.82 0.42 -0.55 8.24 9.23 3hbfA1 VAL 18 HA 0.14 0.41 1.10 -0.75 4.13 5.02 3hbfA1 VAL 18 HB 0.18 -0.08 0.21 -0.04 2.12 2.38 3hbfA1 VAL 18 HG13 0.17 -0.04 -0.22 -0.04 0.97 0.85 3hbfA1 VAL 18 HG23 0.29 0.03 -0.21 -0.04 0.95 1.02 3hbfA1 LEU 19 H 0.05 0.69 0.37 -0.55 8.37 8.93 3hbfA1 LEU 19 HA 0.00 0.18 1.01 -0.75 4.35 4.79 3hbfA1 LEU 19 HB2 -0.03 -0.11 0.20 -0.04 1.64 1.66 3hbfA1 LEU 19 HB3 -0.99 -0.03 0.01 -0.04 1.64 0.58 3hbfA1 LEU 19 HG -0.19 0.11 -0.11 -0.04 1.64 1.40 3hbfA1 LEU 19 HD13 -0.74 -0.01 -0.10 -0.04 0.93 0.04 3hbfA1 LEU 19 HD23 -0.31 0.00 -0.25 -0.04 0.89 0.29 3hbfA1 ALA 20 H 0.12 0.74 0.36 -0.55 8.40 9.07 3hbfA1 ALA 20 HA 0.13 0.06 0.92 -0.75 4.34 4.70 3hbfA1 ALA 20 HB3 -0.11 0.02 -0.03 -0.04 1.41 1.25 3hbfA1 PHE 21 H 0.19 0.11 0.11 -0.55 8.34 8.20 3hbfA1 PHE 21 HA 0.28 0.18 0.61 -0.75 4.62 4.94 3hbfA1 PHE 21 HB2 -0.30 -0.01 0.13 -0.04 3.15 2.92 3hbfA1 PHE 21 HB3 -0.09 -0.05 0.15 -0.04 3.06 3.03 3hbfA1 PHE 21 HD2 0.15 0.12 0.01 -0.04 7.28 7.53 3hbfA1 PHE 21 HE2 0.51 0.01 -0.04 -0.04 7.38 7.82 3hbfA1 PHE 21 HZ 0.36 -0.01 -0.02 -0.04 7.32 7.61 3hbfA1 PRO 22 HA -0.30 0.12 0.55 -0.51 4.44 4.30 3hbfA1 PRO 22 HB2 -0.96 0.00 0.13 -0.04 2.28 1.42 3hbfA1 PRO 22 HB3 -0.50 -0.14 0.18 -0.04 2.02 1.53 3hbfA1 PRO 22 HG2 -2.56 0.02 0.03 -0.04 2.03 -0.52 3hbfA1 PRO 22 HG3 -1.66 0.09 0.09 -0.04 2.03 0.50 3hbfA1 PRO 22 HD2 -1.14 0.06 0.24 -0.04 3.68 2.79 3hbfA1 PRO 22 HD3 -0.48 0.34 0.29 -0.04 3.65 3.75 3hbfA1 PHE 23 H -0.78 0.07 -0.35 -0.55 8.34 6.73 3hbfA1 PHE 23 HA -0.04 0.25 1.02 -0.75 4.62 5.09 3hbfA1 PHE 23 HB2 -0.04 -0.03 0.00 -0.04 3.15 3.04 3hbfA1 PHE 23 HB3 0.04 -0.01 0.05 -0.04 3.06 3.10 3hbfA1 PHE 23 HD2 -0.68 0.02 -0.03 -0.04 7.28 6.55 3hbfA1 PHE 23 HE2 -0.31 0.05 -0.03 -0.04 7.38 7.04 3hbfA1 PHE 23 HZ -0.13 0.14 -0.08 -0.04 7.32 7.21 3hbfA1 GLY 24 H 0.28 0.16 0.15 -0.55 8.43 8.48 3hbfA1 GLY 24 HA2 0.31 0.02 0.33 -0.51 4.01 4.16 3hbfA1 GLY 24 HA3 0.47 0.04 0.43 -0.51 4.01 4.43 3hbfA1 THR 25 H 0.31 0.10 0.12 -0.55 8.28 8.26 3hbfA1 THR 25 HA 0.17 0.17 0.76 -0.75 4.39 4.74 3hbfA1 THR 25 HB 0.12 -0.07 0.26 -0.04 4.32 4.59 3hbfA1 THR 25 HG23 0.12 0.03 0.02 -0.04 1.22 1.35 3hbfA1 HIS 26 H 0.25 0.23 -0.12 -0.55 8.41 8.22 3hbfA1 HIS 26 HA 0.02 0.17 0.96 -0.75 4.63 5.03 3hbfA1 HIS 26 HB2 0.23 0.24 0.04 -0.04 3.26 3.73 3hbfA1 HIS 26 HB3 0.05 -0.07 0.06 -0.04 3.20 3.19 3hbfA1 HIS 26 HD2 0.26 -0.12 -0.19 -0.04 6.97 6.87 3hbfA1 HIS 26 HE1 -1.22 -0.05 0.03 -0.04 7.75 6.47 3hbfA1 ALA 27 H 0.20 0.19 0.12 -0.55 8.40 8.36 3hbfA1 ALA 27 HA 0.26 0.07 0.44 -0.75 4.34 4.35 3hbfA1 ALA 27 HB3 0.21 0.07 -0.01 -0.04 1.41 1.63 3hbfA1 ALA 28 H 0.12 0.03 -0.11 -0.55 8.40 7.89 3hbfA1 ALA 28 HA 0.05 0.15 0.38 -0.75 4.34 4.17 3hbfA1 ALA 28 HB3 0.07 0.02 0.00 -0.04 1.41 1.46 3hbfA1 PRO 29 HA -0.11 0.12 0.38 -0.51 4.44 4.32 3hbfA1 PRO 29 HB2 0.16 0.07 -0.06 -0.04 2.28 2.41 3hbfA1 PRO 29 HB3 0.16 -0.01 0.03 -0.04 2.02 2.15 3hbfA1 PRO 29 HG2 0.02 0.24 -0.05 -0.04 2.03 2.20 3hbfA1 PRO 29 HG3 0.02 0.14 -0.11 -0.04 2.03 2.04 3hbfA1 PRO 29 HD2 0.09 -0.22 -0.41 -0.04 3.68 3.10 3hbfA1 PRO 29 HD3 0.08 0.10 -0.09 -0.04 3.65 3.70 3hbfA1 LEU 30 H 0.07 0.36 -0.37 -0.55 8.37 7.89 3hbfA1 LEU 30 HA 0.01 0.05 0.33 -0.75 4.35 3.99 3hbfA1 LEU 30 HB2 0.09 -0.03 0.07 -0.04 1.64 1.73 3hbfA1 LEU 30 HB3 0.24 0.06 0.08 -0.04 1.64 1.97 3hbfA1 LEU 30 HG 0.26 0.05 -0.31 -0.04 1.64 1.60 3hbfA1 LEU 30 HD13 0.07 -0.00 -0.10 -0.04 0.93 0.85 3hbfA1 LEU 30 HD23 0.07 -0.04 -0.25 -0.04 0.89 0.63 3hbfA1 LEU 31 H 0.14 0.53 -0.18 -0.55 8.37 8.31 3hbfA1 LEU 31 HA 0.01 0.04 0.32 -0.75 4.35 3.96 3hbfA1 LEU 31 HB2 -0.40 0.00 0.05 -0.04 1.64 1.24 3hbfA1 LEU 31 HB3 -0.08 0.03 0.14 -0.04 1.64 1.69 3hbfA1 LEU 31 HG -0.16 -0.01 -0.30 -0.04 1.64 1.13 3hbfA1 LEU 31 HD13 -0.57 -0.00 -0.05 -0.04 0.93 0.26 3hbfA1 LEU 31 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.55 3hbfA1 SER 32 H -0.09 0.56 -0.19 -0.55 8.46 8.19 3hbfA1 SER 32 HA -0.10 0.02 0.35 -0.75 4.49 4.00 3hbfA1 SER 32 HB2 -0.20 -0.01 0.06 -0.04 3.95 3.76 3hbfA1 SER 32 HB3 -0.13 0.15 -0.04 -0.04 3.93 3.87 3hbfA1 LEU 33 H -0.24 0.42 -0.29 -0.55 8.37 7.71 3hbfA1 LEU 33 HA -0.02 0.07 0.43 -0.75 4.35 4.07 3hbfA1 LEU 33 HB2 -0.48 -0.05 0.05 -0.04 1.64 1.11 3hbfA1 LEU 33 HB3 -0.12 0.12 0.13 -0.04 1.64 1.73 3hbfA1 LEU 33 HG -0.08 0.02 -0.07 -0.04 1.64 1.47 3hbfA1 LEU 33 HD13 0.09 -0.03 -0.12 -0.04 0.93 0.84 3hbfA1 LEU 33 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.56 3hbfA1 VAL 34 H -0.04 0.56 -0.13 -0.55 8.24 8.09 3hbfA1 VAL 34 HA -0.08 0.02 0.26 -0.75 4.13 3.58 3hbfA1 VAL 34 HB -0.02 0.07 0.11 -0.04 2.12 2.24 3hbfA1 VAL 34 HG13 -0.14 -0.01 -0.22 -0.04 0.97 0.56 3hbfA1 VAL 34 HG23 0.16 0.04 -0.07 -0.04 0.95 1.04 3hbfA1 LYS 35 H -0.12 0.66 -0.17 -0.55 8.42 8.23 3hbfA1 LYS 35 HA -0.21 -0.00 0.35 -0.75 4.32 3.70 3hbfA1 LYS 35 HB2 -0.10 0.07 0.08 -0.04 1.87 1.87 3hbfA1 LYS 35 HB3 -0.11 -0.03 -0.08 -0.04 1.79 1.52 3hbfA1 LYS 35 HG2 -0.12 -0.02 -0.06 -0.04 1.46 1.22 3hbfA1 LYS 35 HG3 -0.13 0.10 -0.05 -0.04 1.46 1.34 3hbfA1 LYS 35 HD2 -0.08 -0.07 -0.17 -0.04 1.69 1.34 3hbfA1 LYS 35 HD3 -0.08 -0.04 -0.10 -0.04 1.68 1.43 3hbfA1 LYS 35 HE2 -0.02 0.06 -0.12 -0.04 2.99 2.86 3hbfA1 LYS 35 HE3 -0.04 -0.02 -0.14 -0.04 2.99 2.75 3hbfA1 LYS 36 H -0.06 0.47 -0.28 -0.55 8.42 8.00 3hbfA1 LYS 36 HA -0.08 -0.02 0.35 -0.75 4.32 3.82 3hbfA1 LYS 36 HB2 -0.04 0.00 0.15 -0.04 1.87 1.93 3hbfA1 LYS 36 HB3 0.17 0.17 0.18 -0.04 1.79 2.27 3hbfA1 LYS 36 HG2 -0.72 -0.02 -0.03 -0.04 1.46 0.65 3hbfA1 LYS 36 HG3 -0.13 -0.02 -0.26 -0.04 1.46 1.01 3hbfA1 LYS 36 HD2 -0.17 -0.08 0.06 -0.04 1.69 1.46 3hbfA1 LYS 36 HD3 -0.24 0.08 0.09 -0.04 1.68 1.57 3hbfA1 LYS 36 HE2 -0.35 -0.05 -0.02 -0.04 2.99 2.53 3hbfA1 LYS 36 HE3 -0.28 -0.03 0.02 -0.04 2.99 2.66 3hbfA1 ILE 37 H 0.00 0.42 -0.24 -0.55 8.25 7.88 3hbfA1 ILE 37 HA 0.09 0.02 0.34 -0.75 4.18 3.89 3hbfA1 ILE 37 HB -0.13 0.10 0.05 -0.04 1.89 1.87 3hbfA1 ILE 37 HG12 0.23 -0.03 -0.07 -0.04 1.49 1.57 3hbfA1 ILE 37 HG13 0.14 0.21 -0.02 -0.04 1.21 1.50 3hbfA1 ILE 37 HG23 0.20 -0.01 -0.18 -0.04 0.93 0.90 3hbfA1 ILE 37 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.68 3hbfA1 ALA 38 H -0.38 0.70 -0.08 -0.55 8.40 8.09 3hbfA1 ALA 38 HA -0.28 0.09 0.27 -0.75 4.34 3.66 3hbfA1 ALA 38 HB3 -0.52 -0.02 -0.03 -0.04 1.41 0.79 3hbfA1 THR 39 H -0.12 0.60 -0.14 -0.55 8.28 8.07 3hbfA1 THR 39 HA -0.06 -0.02 0.36 -0.75 4.39 3.92 3hbfA1 THR 39 HB -0.07 -0.08 0.05 -0.04 4.32 4.18 3hbfA1 THR 39 HG23 -0.10 0.12 0.03 -0.04 1.22 1.22 3hbfA1 GLU 40 H -0.02 0.33 -0.40 -0.55 8.60 7.96 3hbfA1 GLU 40 HA 0.00 -0.01 0.48 -0.75 4.29 4.00 3hbfA1 GLU 40 HB2 0.02 0.19 0.16 -0.04 2.09 2.42 3hbfA1 GLU 40 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.94 3hbfA1 GLU 40 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 3hbfA1 GLU 40 HG3 0.00 -0.07 0.06 -0.04 2.34 2.29 3hbfA1 ALA 41 H 0.07 0.37 -0.50 -0.55 8.40 7.79 3hbfA1 ALA 41 HA 0.07 0.10 0.82 -0.75 4.34 4.58 3hbfA1 ALA 41 HB3 0.17 -0.01 0.04 -0.04 1.41 1.57 3hbfA1 PRO 42 HA 0.07 0.11 0.41 -0.51 4.44 4.52 3hbfA1 PRO 42 HB2 0.02 -0.04 0.05 -0.04 2.28 2.27 3hbfA1 PRO 42 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 3hbfA1 PRO 42 HG2 0.02 -0.02 -0.01 -0.04 2.03 1.98 3hbfA1 PRO 42 HG3 0.01 -0.00 0.04 -0.04 2.03 2.03 3hbfA1 PRO 42 HD2 0.04 0.12 0.00 -0.04 3.68 3.80 3hbfA1 PRO 42 HD3 0.02 0.34 -0.18 -0.04 3.65 3.79 3hbfA1 LYS 43 H 0.05 0.03 -0.49 -0.55 8.42 7.45 3hbfA1 LYS 43 HA 0.02 0.15 0.69 -0.75 4.32 4.43 3hbfA1 LYS 43 HB2 0.02 -0.00 -0.02 -0.04 1.87 1.83 3hbfA1 LYS 43 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 3hbfA1 LYS 43 HG2 0.02 0.01 -0.04 -0.04 1.46 1.40 3hbfA1 LYS 43 HG3 0.02 -0.06 -0.07 -0.04 1.46 1.31 3hbfA1 LYS 43 HD2 0.02 0.02 0.00 -0.04 1.69 1.68 3hbfA1 LYS 43 HD3 0.01 0.02 0.01 -0.04 1.68 1.69 3hbfA1 LYS 43 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3hbfA1 LYS 43 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 3hbfA1 VAL 44 H 0.07 0.39 -0.11 -0.55 8.24 8.04 3hbfA1 VAL 44 HA -0.07 0.16 0.72 -0.75 4.13 4.18 3hbfA1 VAL 44 HB -0.01 0.08 0.04 -0.04 2.12 2.19 3hbfA1 VAL 44 HG13 -0.41 -0.00 -0.22 -0.04 0.97 0.29 3hbfA1 VAL 44 HG23 0.00 -0.04 -0.04 -0.04 0.95 0.83 3hbfA1 THR 45 H -0.17 0.50 0.19 -0.55 8.28 8.26 3hbfA1 THR 45 HA -0.04 0.19 0.88 -0.75 4.39 4.67 3hbfA1 THR 45 HB -0.24 -0.00 0.19 -0.04 4.32 4.22 3hbfA1 THR 45 HG23 -0.17 -0.03 -0.13 -0.04 1.22 0.85 3hbfA1 PHE 46 H 0.18 0.85 0.41 -0.55 8.34 9.22 3hbfA1 PHE 46 HA 0.15 0.21 1.08 -0.75 4.62 5.31 3hbfA1 PHE 46 HB2 0.01 0.06 0.13 -0.04 3.15 3.31 3hbfA1 PHE 46 HB3 0.06 -0.12 -0.04 -0.04 3.06 2.91 3hbfA1 PHE 46 HD2 0.05 0.04 -0.11 -0.04 7.28 7.22 3hbfA1 PHE 46 HE2 0.04 0.09 -0.13 -0.04 7.38 7.35 3hbfA1 PHE 46 HZ 0.04 0.02 -0.26 -0.04 7.32 7.09 3hbfA1 SER 47 H 0.23 0.74 0.37 -0.55 8.46 9.26 3hbfA1 SER 47 HA 0.12 0.28 1.04 -0.75 4.49 5.18 3hbfA1 SER 47 HB2 0.21 -0.05 0.16 -0.04 3.95 4.23 3hbfA1 SER 47 HB3 -0.28 -0.06 -0.02 -0.04 3.93 3.54 3hbfA1 PHE 48 H -0.05 0.76 0.34 -0.55 8.34 8.84 3hbfA1 PHE 48 HA -0.02 0.14 0.93 -0.75 4.62 4.91 3hbfA1 PHE 48 HB2 -0.20 0.03 -0.05 -0.04 3.15 2.90 3hbfA1 PHE 48 HB3 -0.18 -0.04 0.10 -0.04 3.06 2.90 3hbfA1 PHE 48 HD2 0.22 0.01 -0.17 -0.04 7.28 7.30 3hbfA1 PHE 48 HE2 0.13 -0.07 -0.22 -0.04 7.38 7.17 3hbfA1 PHE 48 HZ 0.12 -0.03 -0.05 -0.04 7.32 7.33 3hbfA1 PHE 49 H -0.14 0.81 0.43 -0.55 8.34 8.88 3hbfA1 PHE 49 HA 0.22 0.35 1.13 -0.75 4.62 5.56 3hbfA1 PHE 49 HB2 0.18 -0.04 0.20 -0.04 3.15 3.45 3hbfA1 PHE 49 HB3 0.36 -0.07 -0.00 -0.04 3.06 3.31 3hbfA1 PHE 49 HD2 0.10 0.03 -0.18 -0.04 7.28 7.18 3hbfA1 PHE 49 HE2 -0.14 0.03 -0.07 -0.04 7.38 7.15 3hbfA1 PHE 49 HZ -0.17 0.04 -0.05 -0.04 7.32 7.11 3hbfA1 CYS 50 H 0.26 0.66 0.43 -0.55 8.50 9.30 3hbfA1 CYS 50 HA 0.22 0.15 0.52 -0.75 4.58 4.72 3hbfA1 CYS 50 HB2 0.09 0.08 -0.36 -0.04 2.97 2.73 3hbfA1 CYS 50 HB3 0.16 0.05 -0.07 -0.04 2.97 3.08 3hbfA1 THR 51 H -0.05 0.07 0.17 -0.55 8.28 7.93 3hbfA1 THR 51 HA 0.05 0.36 0.71 -0.75 4.39 4.76 3hbfA1 THR 51 HB -0.03 -0.05 0.17 -0.04 4.32 4.37 3hbfA1 THR 51 HG23 -0.08 0.06 0.00 -0.04 1.22 1.16 3hbfA1 THR 52 H 0.03 0.22 0.19 -0.55 8.28 8.17 3hbfA1 THR 52 HA 0.00 0.16 0.34 -0.75 4.39 4.14 3hbfA1 THR 52 HB -0.00 -0.08 0.12 -0.04 4.32 4.31 3hbfA1 THR 52 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.11 3hbfA1 THR 53 H -0.02 0.04 -0.12 -0.55 8.28 7.63 3hbfA1 THR 53 HA -0.04 0.13 0.35 -0.75 4.39 4.08 3hbfA1 THR 53 HB -0.06 -0.06 0.05 -0.04 4.32 4.20 3hbfA1 THR 53 HG23 -0.03 0.03 -0.04 -0.04 1.22 1.14 3hbfA1 THR 54 H -0.07 -0.00 -0.17 -0.55 8.28 7.48 3hbfA1 THR 54 HA -0.05 0.07 0.43 -0.75 4.39 4.09 3hbfA1 THR 54 HB -0.05 -0.05 0.13 -0.04 4.32 4.31 3hbfA1 THR 54 HG23 0.04 0.01 -0.11 -0.04 1.22 1.12 3hbfA1 ASN 55 H 0.00 0.62 -0.20 -0.55 8.53 8.41 3hbfA1 ASN 55 HA -0.01 0.03 0.38 -0.75 4.76 4.41 3hbfA1 ASN 55 HB2 -0.02 0.02 -0.02 -0.04 2.88 2.82 3hbfA1 ASN 55 HB3 -0.14 0.06 -0.12 -0.04 2.79 2.55 3hbfA1 ASN 55 HD21 0.25 0.18 -0.08 -0.04 7.03 7.34 3hbfA1 ASN 55 HD22 0.12 -0.08 -0.41 -0.04 7.74 7.32 3hbfA1 ASP 56 H -0.08 0.52 -0.17 -0.55 8.40 8.12 3hbfA1 ASP 56 HA -0.21 0.05 0.30 -0.75 4.63 4.02 3hbfA1 ASP 56 HB2 -0.07 0.05 0.13 -0.04 2.71 2.78 3hbfA1 ASP 56 HB3 -0.08 -0.05 -0.04 -0.04 2.70 2.49 3hbfA1 THR 57 H -0.06 0.31 -0.32 -0.55 8.28 7.66 3hbfA1 THR 57 HA -0.05 0.01 0.37 -0.75 4.39 3.97 3hbfA1 THR 57 HB -0.04 0.12 0.11 -0.04 4.32 4.47 3hbfA1 THR 57 HG23 -0.07 -0.04 -0.07 -0.04 1.22 1.00 3hbfA1 LEU 58 H -0.06 0.34 -0.34 -0.55 8.37 7.76 3hbfA1 LEU 58 HA -0.03 -0.05 0.56 -0.75 4.35 4.07 3hbfA1 LEU 58 HB2 -0.13 0.07 0.21 -0.04 1.64 1.74 3hbfA1 LEU 58 HB3 -0.12 -0.05 -0.00 -0.04 1.64 1.44 3hbfA1 LEU 58 HG 0.02 0.19 -0.01 -0.04 1.64 1.80 3hbfA1 LEU 58 HD13 0.13 -0.06 -0.20 -0.04 0.93 0.76 3hbfA1 LEU 58 HD23 0.00 -0.04 -0.12 -0.04 0.89 0.70 3hbfA1 PHE 59 H 0.03 0.28 0.11 -0.55 8.34 8.21 3hbfA1 PHE 59 HA -0.15 0.04 0.41 -0.75 4.62 4.16 3hbfA1 PHE 59 HB2 -0.19 0.28 -0.52 -0.04 3.15 2.68 3hbfA1 PHE 59 HB3 -0.11 -0.02 -0.15 -0.04 3.06 2.74 3hbfA1 PHE 59 HD2 -0.18 0.03 0.06 -0.04 7.28 7.15 3hbfA1 PHE 59 HE2 -0.00 -0.01 0.03 -0.04 7.38 7.35 3hbfA1 PHE 59 HZ -0.03 -0.01 0.02 -0.04 7.32 7.25 3hbfA1 SER 60 H -0.84 0.31 0.17 -0.55 8.46 7.55 3hbfA1 SER 60 HA -0.33 0.09 0.39 -0.75 4.49 3.88 3hbfA1 SER 60 HB2 -0.17 -0.03 0.19 -0.04 3.95 3.89 3hbfA1 SER 60 HB3 -0.39 -0.01 0.01 -0.04 3.93 3.50 3hbfA1 ARG 61 H -0.10 0.05 -0.49 -0.55 8.46 7.37 3hbfA1 ARG 61 HA -0.04 0.16 0.50 -0.75 4.34 4.20 3hbfA1 ARG 61 HB2 -0.03 0.09 -0.09 -0.04 1.90 1.83 3hbfA1 ARG 61 HB3 -0.04 0.01 -0.16 -0.04 1.80 1.58 3hbfA1 ARG 61 HG2 -0.01 -0.32 0.10 -0.04 1.67 1.39 3hbfA1 ARG 61 HG3 -0.01 0.06 0.06 -0.04 1.67 1.75 3hbfA1 ARG 61 HD2 0.00 0.07 -0.03 -0.04 3.22 3.23 3hbfA1 ARG 61 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 3hbfA1 SER 62 H -0.02 0.04 0.02 -0.55 8.46 7.96 3hbfA1 SER 62 HA -0.02 0.09 0.27 -0.75 4.49 4.06 3hbfA1 SER 62 HB2 -0.03 0.07 0.07 -0.04 3.95 4.03 3hbfA1 SER 62 HB3 -0.02 -0.36 0.15 -0.04 3.93 3.66 3hbfA1 ASN 63 H -0.04 0.03 -0.32 -0.55 8.53 7.65 3hbfA1 ASN 63 HA -0.06 0.14 0.54 -0.75 4.76 4.62 3hbfA1 ASN 63 HB2 -0.06 -0.05 -0.00 -0.04 2.88 2.72 3hbfA1 ASN 63 HB3 -0.09 0.08 -0.05 -0.04 2.79 2.69 3hbfA1 ASN 63 HD21 -0.06 0.11 -0.08 -0.04 7.03 6.96 3hbfA1 ASN 63 HD22 -0.06 -0.05 -0.08 -0.04 7.74 7.51 3hbfA1 GLU 64 H -0.03 0.43 -0.13 -0.55 8.60 8.34 3hbfA1 GLU 64 HA -0.10 -0.10 0.17 -0.75 4.29 3.50 3hbfA1 GLU 64 HB2 0.01 0.07 0.11 -0.04 2.09 2.23 3hbfA1 GLU 64 HB3 0.17 -0.02 0.05 -0.04 1.99 2.14 3hbfA1 GLU 64 HG2 -0.12 0.02 0.04 -0.04 2.34 2.24 3hbfA1 GLU 64 HG3 -0.05 -0.01 -0.00 -0.04 2.34 2.24 3hbfA1 PHE 65 H 0.06 0.17 -0.29 -0.55 8.34 7.73 3hbfA1 PHE 65 HA -0.01 0.12 0.55 -0.75 4.62 4.52 3hbfA1 PHE 65 HB2 0.03 0.06 0.08 -0.04 3.15 3.27 3hbfA1 PHE 65 HB3 -0.10 -0.03 -0.35 -0.04 3.06 2.54 3hbfA1 PHE 65 HD2 -0.02 0.00 -0.18 -0.04 7.28 7.04 3hbfA1 PHE 65 HE2 -0.01 0.00 -0.08 -0.04 7.38 7.26 3hbfA1 PHE 65 HZ -0.00 -0.00 -0.05 -0.04 7.32 7.22 3hbfA1 LEU 66 H 0.01 0.30 0.14 -0.55 8.37 8.27 3hbfA1 LEU 66 HA -0.44 0.21 0.81 -0.75 4.35 4.18 3hbfA1 LEU 66 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.55 3hbfA1 LEU 66 HB3 -0.13 0.03 -0.03 -0.04 1.64 1.47 3hbfA1 LEU 66 HG -0.14 -0.05 -0.33 -0.04 1.64 1.08 3hbfA1 LEU 66 HD13 -0.14 -0.00 -0.06 -0.04 0.93 0.69 3hbfA1 LEU 66 HD23 -0.18 0.04 0.00 -0.04 0.89 0.71 3hbfA1 PRO 67 HA 0.18 0.06 0.43 -0.51 4.44 4.60 3hbfA1 PRO 67 HB2 0.05 0.10 0.01 -0.04 2.28 2.40 3hbfA1 PRO 67 HB3 0.09 -0.03 0.10 -0.04 2.02 2.15 3hbfA1 PRO 67 HG2 -0.04 0.10 0.07 -0.04 2.03 2.12 3hbfA1 PRO 67 HG3 -0.07 0.04 0.08 -0.04 2.03 2.04 3hbfA1 PRO 67 HD2 -0.26 0.11 0.22 -0.04 3.68 3.70 3hbfA1 PRO 67 HD3 -0.52 0.12 0.12 -0.04 3.65 3.32 3hbfA1 ASN 68 H 0.01 0.04 -0.34 -0.55 8.53 7.70 3hbfA1 ASN 68 HA 0.08 0.23 0.86 -0.75 4.76 5.17 3hbfA1 ASN 68 HB2 0.20 0.19 0.29 -0.04 2.88 3.52 3hbfA1 ASN 68 HB3 0.09 0.10 0.01 -0.04 2.79 2.95 3hbfA1 ASN 68 HD21 0.18 0.20 -0.11 -0.04 7.03 7.26 3hbfA1 ASN 68 HD22 0.29 0.36 0.08 -0.04 7.74 8.42 3hbfA1 ILE 69 H 0.04 0.46 -0.27 -0.55 8.25 7.92 3hbfA1 ILE 69 HA 0.08 0.29 1.08 -0.75 4.18 4.87 3hbfA1 ILE 69 HB -0.07 -0.01 0.14 -0.04 1.89 1.90 3hbfA1 ILE 69 HG12 -0.17 -0.07 -0.13 -0.04 1.49 1.07 3hbfA1 ILE 69 HG13 -0.06 0.05 -0.13 -0.04 1.21 1.03 3hbfA1 ILE 69 HG23 -0.48 -0.04 -0.29 -0.04 0.93 0.08 3hbfA1 ILE 69 HD13 -0.12 -0.03 -0.31 -0.04 0.88 0.37 3hbfA1 LYS 70 H -0.01 0.68 0.32 -0.55 8.42 8.85 3hbfA1 LYS 70 HA -0.11 0.13 0.94 -0.75 4.32 4.54 3hbfA1 LYS 70 HB2 0.12 0.08 0.12 -0.04 1.87 2.14 3hbfA1 LYS 70 HB3 -0.26 -0.02 -0.02 -0.04 1.79 1.46 3hbfA1 LYS 70 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.40 3hbfA1 LYS 70 HG3 0.04 0.08 -0.23 -0.04 1.46 1.31 3hbfA1 LYS 70 HD2 0.12 0.03 -0.05 -0.04 1.69 1.75 3hbfA1 LYS 70 HD3 0.07 -0.06 -0.03 -0.04 1.68 1.62 3hbfA1 LYS 70 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 3hbfA1 LYS 70 HE3 0.05 0.09 -0.04 -0.04 2.99 3.05 3hbfA1 TYR 71 H -0.06 0.16 0.17 -0.55 8.29 8.02 3hbfA1 TYR 71 HA 0.02 0.21 0.97 -0.75 4.56 5.01 3hbfA1 TYR 71 HB2 -0.13 -0.02 0.08 -0.04 3.06 2.95 3hbfA1 TYR 71 HB3 0.01 -0.03 -0.01 -0.04 2.98 2.91 3hbfA1 TYR 71 HD2 0.15 -0.03 -0.00 -0.04 7.15 7.23 3hbfA1 TYR 71 HE2 -0.23 -0.03 -0.05 -0.04 6.85 6.50 3hbfA1 TYR 72 H 0.14 0.79 0.42 -0.55 8.29 9.09 3hbfA1 TYR 72 HA 0.09 0.11 0.80 -0.75 4.56 4.81 3hbfA1 TYR 72 HB2 -0.04 -0.01 -0.06 -0.04 3.06 2.90 3hbfA1 TYR 72 HB3 0.24 -0.01 -0.02 -0.04 2.98 3.15 3hbfA1 TYR 72 HD2 -0.18 -0.03 -0.14 -0.04 7.15 6.76 3hbfA1 TYR 72 HE2 0.02 0.05 -0.12 -0.04 6.85 6.76 3hbfA1 ASN 73 H 0.20 0.17 0.13 -0.55 8.53 8.48 3hbfA1 ASN 73 HA 0.16 0.38 0.90 -0.75 4.76 5.45 3hbfA1 ASN 73 HB2 0.11 0.01 0.14 -0.04 2.88 3.10 3hbfA1 ASN 73 HB3 0.09 -0.15 0.05 -0.04 2.79 2.74 3hbfA1 ASN 73 HD21 -0.00 0.07 -0.03 -0.04 7.03 7.03 3hbfA1 ASN 73 HD22 0.05 0.01 0.03 -0.04 7.74 7.78 3hbfA1 VAL 74 H 0.13 0.72 0.26 -0.55 8.24 8.80 3hbfA1 VAL 74 HA -0.07 0.12 0.61 -0.75 4.13 4.04 3hbfA1 VAL 74 HB -0.06 0.03 -0.05 -0.04 2.12 2.00 3hbfA1 VAL 74 HG13 -0.01 0.00 -0.39 -0.04 0.97 0.53 3hbfA1 VAL 74 HG23 -0.81 0.07 -0.21 -0.04 0.95 -0.04 3hbfA1 HIS 75 H -0.22 0.16 0.13 -0.55 8.41 7.94 3hbfA1 HIS 75 HA -0.02 0.03 0.49 -0.75 4.63 4.37 3hbfA1 HIS 75 HB2 -0.11 0.02 0.13 -0.04 3.26 3.25 3hbfA1 HIS 75 HB3 -0.07 -0.09 0.05 -0.04 3.20 3.05 3hbfA1 HIS 75 HD2 -0.02 0.01 -0.08 -0.04 6.97 6.84 3hbfA1 HIS 75 HE1 -0.17 0.04 0.01 -0.04 7.75 7.59 3hbfA1 ASP 76 H 0.07 0.12 0.19 -0.55 8.40 8.23 3hbfA1 ASP 76 HA 0.32 0.22 0.62 -0.75 4.63 5.03 3hbfA1 ASP 76 HB2 0.14 0.02 0.16 -0.04 2.71 2.99 3hbfA1 ASP 76 HB3 0.09 -0.04 0.14 -0.04 2.70 2.84 3hbfA1 GLY 77 H 0.01 0.06 -0.25 -0.55 8.43 7.70 3hbfA1 GLY 77 HA2 -0.03 0.02 0.20 -0.51 4.01 3.69 3hbfA1 GLY 77 HA3 -0.02 0.22 0.26 -0.51 4.01 3.96 3hbfA1 LEU 78 H -0.03 -0.07 -0.36 -0.55 8.37 7.36 3hbfA1 LEU 78 HA -0.16 0.22 0.76 -0.75 4.35 4.41 3hbfA1 LEU 78 HB2 -0.08 -0.09 -0.00 -0.04 1.64 1.43 3hbfA1 LEU 78 HB3 -0.24 0.10 -0.02 -0.04 1.64 1.44 3hbfA1 LEU 78 HG -0.08 0.03 -0.14 -0.04 1.64 1.41 3hbfA1 LEU 78 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.72 3hbfA1 LEU 78 HD23 -0.65 0.00 -0.07 -0.04 0.89 0.13 3hbfA1 PRO 79 HA 0.01 0.05 0.48 -0.51 4.44 4.48 3hbfA1 PRO 79 HB2 0.12 0.06 -0.07 -0.04 2.28 2.36 3hbfA1 PRO 79 HB3 0.05 0.04 0.06 -0.04 2.02 2.13 3hbfA1 PRO 79 HG2 0.11 0.02 0.05 -0.04 2.03 2.18 3hbfA1 PRO 79 HG3 0.04 0.07 0.01 -0.04 2.03 2.11 3hbfA1 PRO 79 HD2 0.14 0.03 0.17 -0.04 3.68 3.98 3hbfA1 PRO 79 HD3 -0.04 0.25 0.27 -0.04 3.65 4.10 3hbfA1 LYS 80 H 0.01 0.10 0.12 -0.55 8.42 8.10 3hbfA1 LYS 80 HA 0.03 -0.01 0.39 -0.75 4.32 3.98 3hbfA1 LYS 80 HB2 0.00 -0.01 0.15 -0.04 1.87 1.97 3hbfA1 LYS 80 HB3 0.01 0.05 -0.06 -0.04 1.79 1.75 3hbfA1 LYS 80 HG2 -0.02 -0.00 0.06 -0.04 1.46 1.46 3hbfA1 LYS 80 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 3hbfA1 LYS 80 HD2 0.00 0.02 0.02 -0.04 1.69 1.70 3hbfA1 LYS 80 HD3 0.01 -0.07 0.09 -0.04 1.68 1.66 3hbfA1 LYS 80 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 3hbfA1 LYS 80 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 3hbfA1 GLY 81 H 0.04 0.08 0.17 -0.55 8.43 8.18 3hbfA1 GLY 81 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 3hbfA1 GLY 81 HA3 0.02 0.06 0.42 -0.51 4.01 4.00 3hbfA1 TYR 82 H 0.16 0.04 -0.02 -0.55 8.29 7.91 3hbfA1 TYR 82 HA 0.00 0.13 0.64 -0.75 4.56 4.58 3hbfA1 TYR 82 HB2 0.01 0.16 0.01 -0.04 3.06 3.20 3hbfA1 TYR 82 HB3 0.01 -0.08 0.06 -0.04 2.98 2.93 3hbfA1 TYR 82 HD2 0.01 0.01 -0.16 -0.04 7.15 6.97 3hbfA1 TYR 82 HE2 0.01 -0.05 -0.12 -0.04 6.85 6.65 3hbfA1 VAL 83 H -0.68 0.28 0.17 -0.55 8.24 7.47 3hbfA1 VAL 83 HA -0.21 0.11 0.79 -0.75 4.13 4.07 3hbfA1 VAL 83 HB -0.19 0.00 0.00 -0.04 2.12 1.89 3hbfA1 VAL 83 HG13 -0.10 0.06 -0.02 -0.04 0.97 0.87 3hbfA1 VAL 83 HG23 -0.08 0.03 -0.29 -0.04 0.95 0.58 3hbfA1 SER 84 H -0.14 0.13 0.10 -0.55 8.46 8.01 3hbfA1 SER 84 HA -0.16 -0.02 0.48 -0.75 4.49 4.04 3hbfA1 SER 84 HB2 -0.00 -0.01 -0.08 -0.04 3.95 3.81 3hbfA1 SER 84 HB3 0.06 -0.01 0.06 -0.04 3.93 4.00 3hbfA1 SER 85 H -0.05 -0.09 0.15 -0.55 8.46 7.92 3hbfA1 SER 85 HA -0.04 0.18 0.63 -0.75 4.49 4.50 3hbfA1 SER 85 HB2 -0.04 0.03 0.04 -0.04 3.95 3.93 3hbfA1 SER 85 HB3 -0.08 0.13 -0.18 -0.04 3.93 3.76 3hbfA1 GLY 86 H 0.00 0.04 0.19 -0.55 8.43 8.12 3hbfA1 GLY 86 HA2 0.01 0.14 0.47 -0.51 4.01 4.12 3hbfA1 GLY 86 HA3 0.03 -0.03 0.44 -0.51 4.01 3.94 3hbfA1 ASN 87 H -0.00 0.12 0.24 -0.55 8.53 8.35 3hbfA1 ASN 87 HA -0.03 0.33 0.65 -0.75 4.76 4.95 3hbfA1 ASN 87 HB2 -0.03 -0.06 0.02 -0.04 2.88 2.76 3hbfA1 ASN 87 HB3 -0.09 -0.13 0.11 -0.04 2.79 2.64 3hbfA1 ASN 87 HD21 0.01 0.07 -0.01 -0.04 7.03 7.06 3hbfA1 ASN 87 HD22 0.03 -0.09 -0.09 -0.04 7.74 7.54 3hbfA1 PRO 88 HA -0.06 0.13 0.52 -0.51 4.44 4.52 3hbfA1 PRO 88 HB2 -0.10 0.02 0.10 -0.04 2.28 2.26 3hbfA1 PRO 88 HB3 -0.06 0.10 0.10 -0.04 2.02 2.13 3hbfA1 PRO 88 HG2 -0.15 -0.01 -0.01 -0.04 2.03 1.82 3hbfA1 PRO 88 HG3 -0.10 0.12 0.05 -0.04 2.03 2.06 3hbfA1 PRO 88 HD2 -0.08 0.12 0.24 -0.04 3.68 3.92 3hbfA1 PRO 88 HD3 -0.06 0.24 0.14 -0.04 3.65 3.93 3hbfA1 ARG 89 H -0.21 0.04 -0.58 -0.55 8.46 7.15 3hbfA1 ARG 89 HA -0.42 0.15 0.70 -0.75 4.34 4.01 3hbfA1 ARG 89 HB2 -0.46 0.04 0.01 -0.04 1.90 1.45 3hbfA1 ARG 89 HB3 -1.01 -0.02 0.08 -0.04 1.80 0.81 3hbfA1 ARG 89 HG2 -0.33 0.01 -0.03 -0.04 1.67 1.28 3hbfA1 ARG 89 HG3 -0.26 -0.02 -0.07 -0.04 1.67 1.29 3hbfA1 ARG 89 HD2 -0.10 0.05 0.01 -0.04 3.22 3.14 3hbfA1 ARG 89 HD3 -0.08 -0.02 0.01 -0.04 3.22 3.10 3hbfA1 GLU 90 H -0.19 0.36 -0.14 -0.55 8.60 8.09 3hbfA1 GLU 90 HA -0.07 0.05 0.42 -0.75 4.29 3.93 3hbfA1 GLU 90 HB2 0.03 -0.14 0.25 -0.04 2.09 2.19 3hbfA1 GLU 90 HB3 0.07 0.13 0.22 -0.04 1.99 2.37 3hbfA1 GLU 90 HG2 0.23 0.06 -0.17 -0.04 2.34 2.41 3hbfA1 GLU 90 HG3 0.14 0.01 0.06 -0.04 2.34 2.51 3hbfA1 PRO 91 HA -0.15 0.13 0.44 -0.51 4.44 4.35 3hbfA1 PRO 91 HB2 -0.04 0.04 -0.04 -0.04 2.28 2.21 3hbfA1 PRO 91 HB3 -0.14 0.05 0.04 -0.04 2.02 1.93 3hbfA1 PRO 91 HG2 -0.21 0.08 -0.04 -0.04 2.03 1.82 3hbfA1 PRO 91 HG3 -0.01 0.07 0.01 -0.04 2.03 2.06 3hbfA1 PRO 91 HD2 -0.12 -0.03 -0.30 -0.04 3.68 3.19 3hbfA1 PRO 91 HD3 0.08 0.13 0.06 -0.04 3.65 3.88 3hbfA1 ILE 92 H -0.41 0.19 -0.49 -0.55 8.25 7.00 3hbfA1 ILE 92 HA -0.82 0.06 0.44 -0.75 4.18 3.11 3hbfA1 ILE 92 HB -0.41 0.18 0.19 -0.04 1.89 1.80 3hbfA1 ILE 92 HG12 -0.34 -0.04 0.04 -0.04 1.49 1.10 3hbfA1 ILE 92 HG13 -2.02 -0.03 0.01 -0.04 1.21 -0.87 3hbfA1 ILE 92 HG23 0.34 -0.02 -0.11 -0.04 0.93 1.11 3hbfA1 ILE 92 HD13 -0.56 -0.02 0.07 -0.04 0.88 0.33 3hbfA1 PHE 93 H -0.19 0.58 0.04 -0.55 8.34 8.21 3hbfA1 PHE 93 HA 0.12 -0.04 0.42 -0.75 4.62 4.37 3hbfA1 PHE 93 HB2 0.04 0.14 0.20 -0.04 3.15 3.49 3hbfA1 PHE 93 HB3 0.06 0.02 0.06 -0.04 3.06 3.15 3hbfA1 PHE 93 HD2 0.10 0.00 -0.02 -0.04 7.28 7.32 3hbfA1 PHE 93 HE2 0.13 -0.03 0.00 -0.04 7.38 7.44 3hbfA1 PHE 93 HZ 0.05 0.01 0.02 -0.04 7.32 7.35 3hbfA1 LEU 94 H 0.12 0.48 -0.15 -0.55 8.37 8.27 3hbfA1 LEU 94 HA 0.09 0.02 0.42 -0.75 4.35 4.11 3hbfA1 LEU 94 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 3hbfA1 LEU 94 HB3 -0.01 0.22 -0.03 -0.04 1.64 1.78 3hbfA1 LEU 94 HG 0.07 0.05 0.06 -0.04 1.64 1.78 3hbfA1 LEU 94 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.68 3hbfA1 LEU 94 HD23 0.05 0.02 0.05 -0.04 0.89 0.97 3hbfA1 PHE 95 H 0.25 0.39 -0.28 -0.55 8.34 8.15 3hbfA1 PHE 95 HA 0.07 0.09 0.29 -0.75 4.62 4.32 3hbfA1 PHE 95 HB2 0.30 0.07 0.18 -0.04 3.15 3.66 3hbfA1 PHE 95 HB3 0.32 0.04 0.22 -0.04 3.06 3.60 3hbfA1 PHE 95 HD2 0.23 0.01 -0.07 -0.04 7.28 7.40 3hbfA1 PHE 95 HE2 0.23 -0.00 -0.10 -0.04 7.38 7.47 3hbfA1 PHE 95 HZ -0.08 0.06 -0.03 -0.04 7.32 7.22 3hbfA1 ILE 96 H 0.37 0.60 -0.05 -0.55 8.25 8.62 3hbfA1 ILE 96 HA 0.25 -0.05 0.36 -0.75 4.18 3.99 3hbfA1 ILE 96 HB 0.25 0.09 0.10 -0.04 1.89 2.29 3hbfA1 ILE 96 HG12 0.47 0.34 0.04 -0.04 1.49 2.31 3hbfA1 ILE 96 HG13 0.28 -0.12 -0.11 -0.04 1.21 1.23 3hbfA1 ILE 96 HG23 0.22 -0.00 -0.09 -0.04 0.93 1.02 3hbfA1 ILE 96 HD13 0.74 -0.03 -0.04 -0.04 0.88 1.51 3hbfA1 LYS 97 H 0.08 0.46 -0.36 -0.55 8.42 8.05 3hbfA1 LYS 97 HA 0.03 -0.01 0.37 -0.75 4.32 3.95 3hbfA1 LYS 97 HB2 0.05 0.02 0.16 -0.04 1.87 2.05 3hbfA1 LYS 97 HB3 -0.00 0.22 0.19 -0.04 1.79 2.16 3hbfA1 LYS 97 HG2 -0.02 -0.02 -0.21 -0.04 1.46 1.17 3hbfA1 LYS 97 HG3 0.01 -0.04 0.04 -0.04 1.46 1.42 3hbfA1 LYS 97 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 3hbfA1 LYS 97 HD3 0.01 0.05 0.04 -0.04 1.68 1.73 3hbfA1 LYS 97 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3hbfA1 LYS 97 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 3hbfA1 ALA 98 H -0.14 0.35 -0.11 -0.55 8.40 7.95 3hbfA1 ALA 98 HA -0.13 0.21 1.01 -0.75 4.34 4.68 3hbfA1 ALA 98 HB3 -0.10 0.00 0.06 -0.04 1.41 1.34 3hbfA1 MET 99 H -0.29 0.41 -0.22 -0.55 8.47 7.82 3hbfA1 MET 99 HA -0.66 0.04 0.36 -0.75 4.52 3.51 3hbfA1 MET 99 HB2 -0.35 -0.06 -0.00 -0.04 2.15 1.70 3hbfA1 MET 99 HB3 -0.70 0.27 0.06 -0.04 2.03 1.62 3hbfA1 MET 99 HG2 -0.14 0.21 0.11 -0.04 2.63 2.77 3hbfA1 MET 99 HG3 -0.42 -0.05 -0.13 -0.04 2.56 1.91 3hbfA1 MET 99 HE3 0.49 0.02 0.02 -0.04 2.10 2.59 3hbfA1 GLN 100 H -0.49 0.22 -0.15 -0.55 8.47 7.49 3hbfA1 GLN 100 HA -1.26 0.07 0.35 -0.75 4.36 2.77 3hbfA1 GLN 100 HB2 -0.96 0.01 0.09 -0.04 2.15 1.24 3hbfA1 GLN 100 HB3 -0.44 0.02 0.06 -0.04 2.02 1.61 3hbfA1 GLN 100 HG2 -0.45 0.04 -0.15 -0.04 2.40 1.80 3hbfA1 GLN 100 HG3 -1.00 -0.02 0.01 -0.04 2.39 1.34 3hbfA1 GLN 100 HE21 -0.17 0.03 -0.01 -0.04 6.97 6.78 3hbfA1 GLN 100 HE22 -0.25 0.04 -0.03 -0.04 7.69 7.41 3hbfA1 GLU 101 H -0.28 0.15 -0.17 -0.55 8.60 7.74 3hbfA1 GLU 101 HA -0.27 0.12 0.51 -0.75 4.29 3.89 3hbfA1 GLU 101 HB2 -0.13 0.05 0.11 -0.04 2.09 2.09 3hbfA1 GLU 101 HB3 -0.13 0.01 0.03 -0.04 1.99 1.86 3hbfA1 GLU 101 HG2 -0.17 -0.05 0.02 -0.04 2.34 2.11 3hbfA1 GLU 101 HG3 -0.10 0.04 0.03 -0.04 2.34 2.26 3hbfA1 ASN 102 H -0.25 0.55 -0.09 -0.55 8.53 8.20 3hbfA1 ASN 102 HA -0.04 0.03 0.53 -0.75 4.76 4.53 3hbfA1 ASN 102 HB2 -0.41 0.09 0.09 -0.04 2.88 2.62 3hbfA1 ASN 102 HB3 -0.28 -0.19 0.10 -0.04 2.79 2.38 3hbfA1 ASN 102 HD21 -0.09 -0.08 -0.08 -0.04 7.03 6.74 3hbfA1 ASN 102 HD22 -0.26 0.09 -0.22 -0.04 7.74 7.31 3hbfA1 PHE 103 H -0.23 0.68 -0.13 -0.55 8.34 8.10 3hbfA1 PHE 103 HA -0.22 -0.01 0.47 -0.75 4.62 4.11 3hbfA1 PHE 103 HB2 -0.33 0.16 0.13 -0.04 3.15 3.08 3hbfA1 PHE 103 HB3 -0.24 0.01 -0.07 -0.04 3.06 2.72 3hbfA1 PHE 103 HD2 -0.27 0.02 -0.08 -0.04 7.28 6.91 3hbfA1 PHE 103 HE2 -0.11 -0.03 -0.13 -0.04 7.38 7.08 3hbfA1 PHE 103 HZ 0.37 0.19 -0.03 -0.04 7.32 7.81 3hbfA1 LYS 104 H -0.19 0.36 -0.27 -0.55 8.42 7.77 3hbfA1 LYS 104 HA -0.20 0.06 0.37 -0.75 4.32 3.80 3hbfA1 LYS 104 HB2 -0.32 0.12 0.16 -0.04 1.87 1.78 3hbfA1 LYS 104 HB3 -0.24 -0.01 0.02 -0.04 1.79 1.52 3hbfA1 LYS 104 HG2 -0.20 -0.02 0.02 -0.04 1.46 1.22 3hbfA1 LYS 104 HG3 -0.24 0.38 0.17 -0.04 1.46 1.73 3hbfA1 LYS 104 HD2 -0.25 -0.06 0.01 -0.04 1.69 1.35 3hbfA1 LYS 104 HD3 -0.20 0.02 -0.01 -0.04 1.68 1.44 3hbfA1 LYS 104 HE2 -0.20 0.01 -0.06 -0.04 2.99 2.71 3hbfA1 LYS 104 HE3 -0.28 -0.03 -0.18 -0.04 2.99 2.46 3hbfA1 HIS 105 H -0.19 0.42 -0.19 -0.55 8.41 7.90 3hbfA1 HIS 105 HA -0.12 0.05 0.41 -0.75 4.63 4.22 3hbfA1 HIS 105 HB2 -0.25 0.06 0.27 -0.04 3.26 3.31 3hbfA1 HIS 105 HB3 -0.20 -0.03 0.01 -0.04 3.20 2.93 3hbfA1 HIS 105 HD2 -0.13 -0.08 -0.16 -0.04 6.97 6.56 3hbfA1 HIS 105 HE1 -0.04 -0.00 -0.00 -0.04 7.75 7.66 3hbfA1 VAL 106 H -0.10 0.52 -0.01 -0.55 8.24 8.10 3hbfA1 VAL 106 HA -0.00 0.01 0.40 -0.75 4.13 3.79 3hbfA1 VAL 106 HB -0.07 -0.04 0.13 -0.04 2.12 2.10 3hbfA1 VAL 106 HG13 -0.10 0.02 -0.04 -0.04 0.97 0.81 3hbfA1 VAL 106 HG23 0.31 -0.02 -0.23 -0.04 0.95 0.97 3hbfA1 ILE 107 H -0.24 0.45 -0.49 -0.55 8.25 7.42 3hbfA1 ILE 107 HA -0.48 -0.01 0.38 -0.75 4.18 3.32 3hbfA1 ILE 107 HB -0.26 0.14 0.17 -0.04 1.89 1.89 3hbfA1 ILE 107 HG12 -0.78 -0.05 -0.01 -0.04 1.49 0.61 3hbfA1 ILE 107 HG13 -0.77 0.07 -0.02 -0.04 1.21 0.45 3hbfA1 ILE 107 HG23 -0.18 -0.01 -0.16 -0.04 0.93 0.54 3hbfA1 ILE 107 HD13 -0.30 -0.02 -0.12 -0.04 0.88 0.40 3hbfA1 ASP 108 H -0.10 0.49 -0.20 -0.55 8.40 8.04 3hbfA1 ASP 108 HA -0.05 0.02 0.39 -0.75 4.63 4.24 3hbfA1 ASP 108 HB2 -0.01 0.21 0.17 -0.04 2.71 3.04 3hbfA1 ASP 108 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.63 3hbfA1 GLU 109 H -0.02 0.30 -0.36 -0.55 8.60 7.97 3hbfA1 GLU 109 HA 0.03 0.02 0.42 -0.75 4.29 4.01 3hbfA1 GLU 109 HB2 0.03 0.20 0.15 -0.04 2.09 2.43 3hbfA1 GLU 109 HB3 0.14 -0.03 0.00 -0.04 1.99 2.05 3hbfA1 GLU 109 HG2 0.07 -0.03 0.03 -0.04 2.34 2.37 3hbfA1 GLU 109 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 3hbfA1 ALA 110 H -0.17 0.35 -0.12 -0.55 8.40 7.91 3hbfA1 ALA 110 HA -0.30 0.03 0.44 -0.75 4.34 3.75 3hbfA1 ALA 110 HB3 -0.26 0.03 0.03 -0.04 1.41 1.17 3hbfA1 VAL 111 H 0.01 0.44 -0.12 -0.55 8.24 8.02 3hbfA1 VAL 111 HA 0.17 0.24 0.40 -0.75 4.13 4.19 3hbfA1 VAL 111 HB 0.01 0.01 0.09 -0.04 2.12 2.18 3hbfA1 VAL 111 HG13 0.04 0.02 -0.30 -0.04 0.97 0.68 3hbfA1 VAL 111 HG23 0.00 0.05 0.03 -0.04 0.95 0.99 3hbfA1 ALA 112 H 0.02 0.54 -0.17 -0.55 8.40 8.24 3hbfA1 ALA 112 HA 0.03 -0.00 0.35 -0.75 4.34 3.96 3hbfA1 ALA 112 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 3hbfA1 GLU 113 H 0.06 0.60 -0.11 -0.55 8.60 8.60 3hbfA1 GLU 113 HA 0.06 -0.02 0.41 -0.75 4.29 3.98 3hbfA1 GLU 113 HB2 0.14 -0.10 0.11 -0.04 2.09 2.20 3hbfA1 GLU 113 HB3 0.15 0.07 0.21 -0.04 1.99 2.38 3hbfA1 GLU 113 HG2 0.16 0.02 -0.12 -0.04 2.34 2.37 3hbfA1 GLU 113 HG3 0.08 0.02 -0.23 -0.04 2.34 2.17 3hbfA1 THR 114 H 0.04 0.65 -0.03 -0.55 8.28 8.39 3hbfA1 THR 114 HA -0.01 0.05 0.49 -0.75 4.39 4.16 3hbfA1 THR 114 HB -0.20 0.00 0.07 -0.04 4.32 4.15 3hbfA1 THR 114 HG23 -0.10 -0.01 0.01 -0.04 1.22 1.07 3hbfA1 GLY 115 H 0.02 0.48 -0.35 -0.55 8.43 8.03 3hbfA1 GLY 115 HA2 0.02 -0.02 0.29 -0.51 4.01 3.79 3hbfA1 GLY 115 HA3 0.01 -0.00 0.41 -0.51 4.01 3.91 3hbfA1 LYS 116 H 0.01 0.10 -0.36 -0.55 8.42 7.61 3hbfA1 LYS 116 HA 0.03 0.12 0.98 -0.75 4.32 4.71 3hbfA1 LYS 116 HB2 -0.05 -0.10 -0.08 -0.04 1.87 1.60 3hbfA1 LYS 116 HB3 0.04 0.20 0.02 -0.04 1.79 2.02 3hbfA1 LYS 116 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.31 3hbfA1 LYS 116 HG3 -0.04 0.14 -0.33 -0.04 1.46 1.20 3hbfA1 LYS 116 HD2 -0.14 -0.11 -0.07 -0.04 1.69 1.33 3hbfA1 LYS 116 HD3 -0.04 0.11 -0.10 -0.04 1.68 1.61 3hbfA1 LYS 116 HE2 -0.03 -0.02 0.06 -0.04 2.99 2.97 3hbfA1 LYS 116 HE3 -0.04 0.01 0.03 -0.04 2.99 2.94 3hbfA1 ASN 117 H 0.05 0.13 0.12 -0.55 8.53 8.29 3hbfA1 ASN 117 HA 0.05 -0.00 0.54 -0.75 4.76 4.59 3hbfA1 ASN 117 HB2 0.03 0.02 0.07 -0.04 2.88 2.96 3hbfA1 ASN 117 HB3 0.02 0.12 0.04 -0.04 2.79 2.93 3hbfA1 ASN 117 HD21 0.02 -0.05 -0.00 -0.04 7.03 6.95 3hbfA1 ASN 117 HD22 0.02 0.04 0.02 -0.04 7.74 7.78 3hbfA1 ILE 118 H -0.05 0.03 0.13 -0.55 8.25 7.81 3hbfA1 ILE 118 HA -0.17 0.13 0.48 -0.75 4.18 3.87 3hbfA1 ILE 118 HB -0.10 0.01 0.06 -0.04 1.89 1.83 3hbfA1 ILE 118 HG12 -0.16 -0.03 0.07 -0.04 1.49 1.33 3hbfA1 ILE 118 HG13 -0.19 -0.07 -0.01 -0.04 1.21 0.90 3hbfA1 ILE 118 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 3hbfA1 ILE 118 HD13 -0.63 0.01 -0.15 -0.04 0.88 0.07 3hbfA1 THR 119 H -0.02 0.65 0.50 -0.55 8.28 8.85 3hbfA1 THR 119 HA 0.01 0.29 0.97 -0.75 4.39 4.91 3hbfA1 THR 119 HB 0.01 -0.00 0.12 -0.04 4.32 4.41 3hbfA1 THR 119 HG23 0.02 0.07 -0.02 -0.04 1.22 1.26 3hbfA1 CYS 120 H -0.02 0.30 0.32 -0.55 8.50 8.56 3hbfA1 CYS 120 HA 0.04 0.08 0.76 -0.75 4.58 4.70 3hbfA1 CYS 120 HB2 0.03 0.13 -0.10 -0.04 2.97 2.99 3hbfA1 CYS 120 HB3 0.03 -0.03 0.08 -0.04 2.97 3.00 3hbfA1 LEU 121 H 0.09 0.77 0.17 -0.55 8.37 8.85 3hbfA1 LEU 121 HA 0.05 0.26 1.05 -0.75 4.35 4.95 3hbfA1 LEU 121 HB2 -0.01 0.03 -0.04 -0.04 1.64 1.58 3hbfA1 LEU 121 HB3 0.13 -0.02 0.22 -0.04 1.64 1.93 3hbfA1 LEU 121 HG 0.02 -0.06 -0.24 -0.04 1.64 1.33 3hbfA1 LEU 121 HD13 -0.10 0.03 -0.07 -0.04 0.93 0.75 3hbfA1 LEU 121 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.50 3hbfA1 VAL 122 H 0.11 0.72 0.29 -0.55 8.24 8.81 3hbfA1 VAL 122 HA 0.07 0.28 0.85 -0.75 4.13 4.57 3hbfA1 VAL 122 HB 0.14 -0.03 0.11 -0.04 2.12 2.30 3hbfA1 VAL 122 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 3hbfA1 VAL 122 HG23 0.11 0.02 -0.12 -0.04 0.95 0.91 3hbfA1 THR 123 H 0.06 0.45 0.19 -0.55 8.28 8.43 3hbfA1 THR 123 HA 0.11 0.22 1.06 -0.75 4.39 5.02 3hbfA1 THR 123 HB 0.27 -0.08 0.15 -0.04 4.32 4.62 3hbfA1 THR 123 HG23 0.10 0.02 -0.36 -0.04 1.22 0.94 3hbfA1 ASP 124 H -0.01 0.40 0.30 -0.55 8.40 8.55 3hbfA1 ASP 124 HA -0.11 0.18 0.71 -0.75 4.63 4.67 3hbfA1 ASP 124 HB2 -0.23 0.02 0.26 -0.04 2.71 2.72 3hbfA1 ASP 124 HB3 -0.81 -0.08 0.14 -0.04 2.70 1.91 3hbfA1 ALA 125 H -0.07 0.73 0.23 -0.55 8.40 8.74 3hbfA1 ALA 125 HA 0.08 0.16 0.23 -0.75 4.34 4.05 3hbfA1 ALA 125 HB3 0.27 -0.01 -0.18 -0.04 1.41 1.45 3hbfA1 PHE 126 H -0.15 -0.04 -0.40 -0.55 8.34 7.21 3hbfA1 PHE 126 HA 0.03 0.08 0.29 -0.75 4.62 4.27 3hbfA1 PHE 126 HB2 -0.69 -0.04 -0.02 -0.04 3.15 2.36 3hbfA1 PHE 126 HB3 -0.38 0.02 -0.07 -0.04 3.06 2.59 3hbfA1 PHE 126 HD2 -0.99 0.04 -0.05 -0.04 7.28 6.24 3hbfA1 PHE 126 HE2 -0.27 -0.01 -0.02 -0.04 7.38 7.04 3hbfA1 PHE 126 HZ 0.08 -0.07 -0.00 -0.04 7.32 7.28 3hbfA1 PHE 127 H -0.11 0.41 -0.42 -0.55 8.34 7.66 3hbfA1 PHE 127 HA -0.24 0.01 0.49 -0.75 4.62 4.13 3hbfA1 PHE 127 HB2 -0.31 0.17 0.13 -0.04 3.15 3.11 3hbfA1 PHE 127 HB3 -1.47 -0.05 0.00 -0.04 3.06 1.50 3hbfA1 PHE 127 HD2 0.05 0.05 -0.10 -0.04 7.28 7.23 3hbfA1 PHE 127 HE2 0.48 -0.01 -0.44 -0.04 7.38 7.37 3hbfA1 PHE 127 HZ 0.76 0.07 -0.23 -0.04 7.32 7.88 3hbfA1 TRP 128 H 0.29 0.42 0.24 -0.55 7.97 8.38 3hbfA1 TRP 128 HA 0.12 0.15 0.35 -0.75 4.62 4.48 3hbfA1 TRP 128 HB2 0.03 0.08 -0.15 -0.04 3.23 3.14 3hbfA1 TRP 128 HB3 0.08 0.10 -0.07 -0.04 3.23 3.30 3hbfA1 TRP 128 HD1 0.16 0.21 0.23 -0.04 7.22 7.78 3hbfA1 TRP 128 HE1 0.19 -0.01 0.05 -0.04 10.20 10.38 3hbfA1 TRP 128 HE3 -0.00 0.03 -0.30 -0.04 7.59 7.28 3hbfA1 TRP 128 HZ2 0.03 0.01 0.01 -0.04 7.44 7.45 3hbfA1 TRP 128 HZ3 0.00 0.02 -0.04 -0.04 7.13 7.07 3hbfA1 TRP 128 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 3hbfA1 PHE 129 H -1.49 0.07 -0.23 -0.55 8.34 6.13 3hbfA1 PHE 129 HA -0.69 0.09 0.34 -0.75 4.62 3.60 3hbfA1 PHE 129 HB2 -0.73 0.02 0.08 -0.04 3.15 2.47 3hbfA1 PHE 129 HB3 -1.90 0.03 0.06 -0.04 3.06 1.21 3hbfA1 PHE 129 HD2 -1.02 0.02 -0.11 -0.04 7.28 6.13 3hbfA1 PHE 129 HE2 -0.36 0.03 -0.10 -0.04 7.38 6.91 3hbfA1 PHE 129 HZ -1.00 0.01 -0.15 -0.04 7.32 6.14 3hbfA1 GLY 130 H -0.99 0.45 -0.83 -0.55 8.43 6.52 3hbfA1 GLY 130 HA2 -0.82 0.00 0.26 -0.51 4.01 2.94 3hbfA1 GLY 130 HA3 -1.66 0.14 0.19 -0.51 4.01 2.17 3hbfA1 ALA 131 H -1.69 0.34 -0.16 -0.55 8.40 6.35 3hbfA1 ALA 131 HA -0.47 0.11 0.35 -0.75 4.34 3.58 3hbfA1 ALA 131 HB3 -0.24 0.03 0.05 -0.04 1.41 1.21 3hbfA1 ASP 132 H -0.31 0.11 -0.15 -0.55 8.40 7.51 3hbfA1 ASP 132 HA -0.13 0.09 0.43 -0.75 4.63 4.27 3hbfA1 ASP 132 HB2 -0.14 0.02 0.10 -0.04 2.71 2.64 3hbfA1 ASP 132 HB3 -0.09 0.00 0.01 -0.04 2.70 2.58 3hbfA1 LEU 133 H -0.31 0.60 -0.13 -0.55 8.37 7.99 3hbfA1 LEU 133 HA -0.17 -0.00 0.37 -0.75 4.35 3.79 3hbfA1 LEU 133 HB2 -0.14 -0.05 0.02 -0.04 1.64 1.44 3hbfA1 LEU 133 HB3 -0.30 0.06 0.04 -0.04 1.64 1.41 3hbfA1 LEU 133 HG -0.18 0.06 -0.22 -0.04 1.64 1.27 3hbfA1 LEU 133 HD13 -0.16 -0.01 -0.01 -0.04 0.93 0.71 3hbfA1 LEU 133 HD23 -0.12 -0.03 -0.13 -0.04 0.89 0.58 3hbfA1 ALA 134 H -0.32 0.65 -0.23 -0.55 8.40 7.96 3hbfA1 ALA 134 HA -0.11 -0.01 0.28 -0.75 4.34 3.74 3hbfA1 ALA 134 HB3 -0.05 0.06 -0.10 -0.04 1.41 1.29 3hbfA1 GLU 135 H -0.14 0.45 -0.20 -0.55 8.60 8.16 3hbfA1 GLU 135 HA -0.08 0.06 0.46 -0.75 4.29 3.98 3hbfA1 GLU 135 HB2 -0.07 0.12 0.16 -0.04 2.09 2.25 3hbfA1 GLU 135 HB3 -0.10 0.03 0.19 -0.04 1.99 2.07 3hbfA1 GLU 135 HG2 -0.07 -0.03 -0.10 -0.04 2.34 2.09 3hbfA1 GLU 135 HG3 -0.04 0.00 0.06 -0.04 2.34 2.32 3hbfA1 GLU 136 H -0.17 0.51 -0.02 -0.55 8.60 8.38 3hbfA1 GLU 136 HA -0.28 0.04 0.44 -0.75 4.29 3.74 3hbfA1 GLU 136 HB2 -0.14 -0.05 0.08 -0.04 2.09 1.95 3hbfA1 GLU 136 HB3 -0.13 -0.06 0.10 -0.04 1.99 1.86 3hbfA1 GLU 136 HG2 -0.15 0.17 0.13 -0.04 2.34 2.45 3hbfA1 GLU 136 HG3 -0.15 0.10 -0.07 -0.04 2.34 2.18 3hbfA1 MET 137 H -0.19 0.31 -0.51 -0.55 8.47 7.53 3hbfA1 MET 137 HA -0.11 0.06 0.65 -0.75 4.52 4.36 3hbfA1 MET 137 HB2 -0.10 0.08 -0.00 -0.04 2.15 2.09 3hbfA1 MET 137 HB3 -0.07 0.02 0.05 -0.04 2.03 1.99 3hbfA1 MET 137 HG2 -0.11 -0.07 -0.05 -0.04 2.63 2.36 3hbfA1 MET 137 HG3 -0.14 0.20 0.01 -0.04 2.56 2.59 3hbfA1 MET 137 HE3 -0.12 0.02 -0.20 -0.04 2.10 1.76 3hbfA1 HIS 138 H -0.33 0.32 -0.36 -0.55 8.41 7.50 3hbfA1 HIS 138 HA -0.01 -0.02 0.35 -0.75 4.63 4.19 3hbfA1 HIS 138 HB2 -0.01 0.20 0.15 -0.04 3.26 3.56 3hbfA1 HIS 138 HB3 -0.01 -0.09 0.19 -0.04 3.20 3.24 3hbfA1 HIS 138 HD2 -0.02 0.01 -0.16 -0.04 6.97 6.75 3hbfA1 HIS 138 HE1 -0.01 -0.10 0.01 -0.04 7.75 7.61 3hbfA1 ALA 139 H -0.02 0.61 0.08 -0.55 8.40 8.53 3hbfA1 ALA 139 HA 0.03 0.23 0.77 -0.75 4.34 4.63 3hbfA1 ALA 139 HB3 -0.01 0.01 -0.33 -0.04 1.41 1.03 3hbfA1 LYS 140 H 0.04 0.47 0.25 -0.55 8.42 8.62 3hbfA1 LYS 140 HA 0.08 0.11 0.60 -0.75 4.32 4.36 3hbfA1 LYS 140 HB2 0.05 -0.05 0.07 -0.04 1.87 1.90 3hbfA1 LYS 140 HB3 0.05 -0.05 0.09 -0.04 1.79 1.84 3hbfA1 LYS 140 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 3hbfA1 LYS 140 HG3 0.04 0.15 0.16 -0.04 1.46 1.77 3hbfA1 LYS 140 HD2 0.03 0.08 0.03 -0.04 1.69 1.79 3hbfA1 LYS 140 HD3 0.03 -0.07 0.02 -0.04 1.68 1.61 3hbfA1 LYS 140 HE2 0.03 -0.05 0.03 -0.04 2.99 2.95 3hbfA1 LYS 140 HE3 0.03 0.04 0.05 -0.04 2.99 3.07 3hbfA1 TRP 141 H 0.18 0.17 0.22 -0.55 7.97 8.00 3hbfA1 TRP 141 HA -0.05 0.27 0.99 -0.75 4.62 5.07 3hbfA1 TRP 141 HB2 -0.06 0.11 -0.10 -0.04 3.23 3.14 3hbfA1 TRP 141 HB3 -0.05 -0.04 0.13 -0.04 3.23 3.23 3hbfA1 TRP 141 HD1 -0.09 0.24 -0.03 -0.04 7.22 7.30 3hbfA1 TRP 141 HE1 -0.13 -0.04 -0.14 -0.04 10.20 9.85 3hbfA1 TRP 141 HE3 -0.05 0.09 -0.20 -0.04 7.59 7.39 3hbfA1 TRP 141 HZ2 -0.09 0.10 -0.09 -0.04 7.44 7.32 3hbfA1 TRP 141 HZ3 -0.03 0.26 -0.16 -0.04 7.13 7.17 3hbfA1 TRP 141 HH2 -0.01 0.01 -0.13 -0.04 7.19 7.01 3hbfA1 VAL 142 H 0.05 0.74 0.18 -0.55 8.24 8.66 3hbfA1 VAL 142 HA -0.36 0.34 1.04 -0.75 4.13 4.40 3hbfA1 VAL 142 HB -0.04 -0.05 0.09 -0.04 2.12 2.08 3hbfA1 VAL 142 HG13 -0.11 0.01 -0.10 -0.04 0.97 0.72 3hbfA1 VAL 142 HG23 -0.04 -0.01 -0.27 -0.04 0.95 0.59 3hbfA1 PRO 143 HA -0.18 0.15 0.64 -0.51 4.44 4.54 3hbfA1 PRO 143 HB2 -0.31 -0.11 -0.10 -0.04 2.28 1.72 3hbfA1 PRO 143 HB3 -0.57 0.04 -0.05 -0.04 2.02 1.41 3hbfA1 PRO 143 HG2 -0.70 -0.05 0.14 -0.04 2.03 1.38 3hbfA1 PRO 143 HG3 -1.49 0.06 0.03 -0.04 2.03 0.59 3hbfA1 PRO 143 HD2 -0.87 0.42 0.24 -0.04 3.68 3.44 3hbfA1 PRO 143 HD3 -2.54 0.04 -0.17 -0.04 3.65 0.95 3hbfA1 LEU 144 H -0.06 0.59 0.34 -0.55 8.37 8.69 3hbfA1 LEU 144 HA -0.04 0.32 0.93 -0.75 4.35 4.81 3hbfA1 LEU 144 HB2 -0.00 0.13 -0.05 -0.04 1.64 1.68 3hbfA1 LEU 144 HB3 0.00 -0.16 0.12 -0.04 1.64 1.56 3hbfA1 LEU 144 HG 0.12 0.09 -0.16 -0.04 1.64 1.64 3hbfA1 LEU 144 HD13 0.17 -0.04 -0.21 -0.04 0.93 0.81 3hbfA1 LEU 144 HD23 0.12 -0.00 -0.48 -0.04 0.89 0.48 3hbfA1 TRP 145 H 0.12 0.83 0.26 -0.55 7.97 8.64 3hbfA1 TRP 145 HA -0.14 -0.07 0.78 -0.75 4.62 4.44 3hbfA1 TRP 145 HB2 -0.12 0.10 0.04 -0.04 3.23 3.21 3hbfA1 TRP 145 HB3 -0.12 0.11 0.18 -0.04 3.23 3.36 3hbfA1 TRP 145 HD1 -0.21 0.19 -0.32 -0.04 7.22 6.83 3hbfA1 TRP 145 HE1 -0.33 0.06 -0.35 -0.04 10.20 9.54 3hbfA1 TRP 145 HE3 -0.01 0.03 -0.05 -0.04 7.59 7.51 3hbfA1 TRP 145 HZ2 0.03 -0.09 -0.12 -0.04 7.44 7.22 3hbfA1 TRP 145 HZ3 0.31 0.05 -0.10 -0.04 7.13 7.35 3hbfA1 TRP 145 HH2 0.17 0.02 -0.09 -0.04 7.19 7.26 3hbfA1 THR 146 H -0.65 0.10 0.18 -0.55 8.28 7.36 3hbfA1 THR 146 HA -0.12 0.18 0.59 -0.75 4.39 4.29 3hbfA1 THR 146 HB -0.20 0.01 0.21 -0.04 4.32 4.30 3hbfA1 THR 146 HG23 -0.14 0.04 0.04 -0.04 1.22 1.12 3hbfA1 ALA 147 H -1.77 0.02 -0.25 -0.55 8.40 5.85 3hbfA1 ALA 147 HA -0.34 0.15 0.90 -0.75 4.34 4.31 3hbfA1 ALA 147 HB3 -0.50 -0.04 0.11 -0.04 1.41 0.94 3hbfA1 GLY 148 H -1.01 0.00 0.13 -0.55 8.43 7.01 3hbfA1 GLY 148 HA2 -1.25 0.29 0.44 -0.51 4.01 2.98 3hbfA1 GLY 148 HA3 -1.57 -0.00 0.31 -0.51 4.01 2.24 3hbfA1 PRO 149 HA -0.18 0.13 0.33 -0.51 4.44 4.21 3hbfA1 PRO 149 HB2 -0.10 0.10 -0.16 -0.04 2.28 2.08 3hbfA1 PRO 149 HB3 -0.06 0.07 -0.04 -0.04 2.02 1.96 3hbfA1 PRO 149 HG2 0.02 0.01 -0.02 -0.04 2.03 2.00 3hbfA1 PRO 149 HG3 -0.00 0.11 -0.04 -0.04 2.03 2.06 3hbfA1 PRO 149 HD2 -0.17 0.07 0.16 -0.04 3.68 3.69 3hbfA1 PRO 149 HD3 -0.03 0.19 0.10 -0.04 3.65 3.87 3hbfA1 HIS 150 H 0.24 0.09 -0.26 -0.55 8.41 7.93 3hbfA1 HIS 150 HA -0.31 0.18 0.38 -0.75 4.63 4.13 3hbfA1 HIS 150 HB2 -0.46 0.08 -0.06 -0.04 3.26 2.78 3hbfA1 HIS 150 HB3 -0.14 0.08 -0.00 -0.04 3.20 3.10 3hbfA1 HIS 150 HD2 0.08 0.10 -0.20 -0.04 6.97 6.91 3hbfA1 HIS 150 HE1 -0.79 -0.03 0.02 -0.04 7.75 6.92 3hbfA1 SER 151 H -0.94 0.04 -0.23 -0.55 8.46 6.78 3hbfA1 SER 151 HA -0.32 0.13 0.44 -0.75 4.49 3.99 3hbfA1 SER 151 HB2 0.18 0.02 -0.02 -0.04 3.95 4.08 3hbfA1 SER 151 HB3 -0.21 -0.01 0.09 -0.04 3.93 3.75 3hbfA1 LEU 152 H -0.41 0.37 -0.24 -0.55 8.37 7.54 3hbfA1 LEU 152 HA -0.98 -0.00 0.32 -0.75 4.35 2.94 3hbfA1 LEU 152 HB2 -0.94 0.07 0.02 -0.04 1.64 0.74 3hbfA1 LEU 152 HB3 -0.51 0.14 -0.07 -0.04 1.64 1.16 3hbfA1 LEU 152 HG -2.42 -0.13 -0.07 -0.04 1.64 -1.02 3hbfA1 LEU 152 HD13 -0.20 0.03 -0.13 -0.04 0.93 0.59 3hbfA1 LEU 152 HD23 -0.73 0.01 -0.06 -0.04 0.89 0.07 3hbfA1 LEU 153 H -0.38 0.49 -0.21 -0.55 8.37 7.73 3hbfA1 LEU 153 HA -0.48 0.08 0.34 -0.75 4.35 3.53 3hbfA1 LEU 153 HB2 -0.32 0.13 0.14 -0.04 1.64 1.55 3hbfA1 LEU 153 HB3 -0.34 0.03 -0.08 -0.04 1.64 1.20 3hbfA1 LEU 153 HG -0.33 0.00 -0.04 -0.04 1.64 1.24 3hbfA1 LEU 153 HD13 -0.17 -0.01 -0.03 -0.04 0.93 0.68 3hbfA1 LEU 153 HD23 -0.81 0.02 -0.07 -0.04 0.89 -0.02 3hbfA1 THR 154 H -0.34 0.33 -0.41 -0.55 8.28 7.31 3hbfA1 THR 154 HA -0.14 0.05 0.30 -0.75 4.39 3.84 3hbfA1 THR 154 HB -0.40 0.12 0.14 -0.04 4.32 4.14 3hbfA1 THR 154 HG23 -0.20 -0.03 -0.10 -0.04 1.22 0.86 3hbfA1 HIS 155 H -0.34 0.41 -0.21 -0.55 8.41 7.72 3hbfA1 HIS 155 HA -0.04 0.01 0.43 -0.75 4.63 4.28 3hbfA1 HIS 155 HB2 -0.30 0.11 0.13 -0.04 3.26 3.16 3hbfA1 HIS 155 HB3 -0.08 0.02 -0.03 -0.04 3.20 3.08 3hbfA1 HIS 155 HD2 -0.23 -0.08 -0.25 -0.04 6.97 6.36 3hbfA1 HIS 155 HE1 0.12 0.03 -0.20 -0.04 7.75 7.67 3hbfA1 VAL 156 H -0.20 0.54 -0.09 -0.55 8.24 7.95 3hbfA1 VAL 156 HA -0.04 0.07 0.47 -0.75 4.13 3.88 3hbfA1 VAL 156 HB -0.47 0.09 0.15 -0.04 2.12 1.86 3hbfA1 VAL 156 HG13 -0.21 0.02 -0.04 -0.04 0.97 0.70 3hbfA1 VAL 156 HG23 -0.12 0.05 0.00 -0.04 0.95 0.84 3hbfA1 TYR 157 H -0.12 0.45 -0.37 -0.55 8.29 7.70 3hbfA1 TYR 157 HA -0.05 0.09 0.63 -0.75 4.56 4.48 3hbfA1 TYR 157 HB2 -0.11 0.09 0.07 -0.04 3.06 3.07 3hbfA1 TYR 157 HB3 -0.07 -0.16 0.14 -0.04 2.98 2.85 3hbfA1 TYR 157 HD2 -0.10 0.00 -0.10 -0.04 7.15 6.91 3hbfA1 TYR 157 HE2 -0.10 0.02 -0.02 -0.04 6.85 6.70 3hbfA1 THR 158 H 0.08 0.50 -0.56 -0.55 8.28 7.75 3hbfA1 THR 158 HA 0.04 0.01 0.33 -0.75 4.39 4.01 3hbfA1 THR 158 HB 0.22 0.01 0.13 -0.04 4.32 4.64 3hbfA1 THR 158 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.17 3hbfA1 ASP 159 H 0.11 0.23 -0.13 -0.55 8.40 8.07 3hbfA1 ASP 159 HA 0.05 0.06 0.41 -0.75 4.63 4.40 3hbfA1 ASP 159 HB2 0.07 0.04 0.09 -0.04 2.71 2.86 3hbfA1 ASP 159 HB3 0.05 -0.00 -0.02 -0.04 2.70 2.68 3hbfA1 LEU 160 H 0.04 0.16 -0.20 -0.55 8.37 7.82 3hbfA1 LEU 160 HA -0.03 0.01 0.42 -0.75 4.35 3.99 3hbfA1 LEU 160 HB2 -0.07 -0.00 0.10 -0.04 1.64 1.63 3hbfA1 LEU 160 HB3 -0.10 0.11 0.13 -0.04 1.64 1.75 3hbfA1 LEU 160 HG -0.14 0.00 -0.21 -0.04 1.64 1.25 3hbfA1 LEU 160 HD13 -0.09 -0.02 0.03 -0.04 0.93 0.82 3hbfA1 LEU 160 HD23 -0.36 0.01 -0.00 -0.04 0.89 0.50 3hbfA1 ILE 161 H -0.00 0.75 -0.10 -0.55 8.25 8.35 3hbfA1 ILE 161 HA -0.04 -0.03 0.23 -0.75 4.18 3.58 3hbfA1 ILE 161 HB -0.00 0.13 0.02 -0.04 1.89 2.00 3hbfA1 ILE 161 HG12 -0.03 -0.09 -0.07 -0.04 1.49 1.26 3hbfA1 ILE 161 HG13 0.02 0.22 0.00 -0.04 1.21 1.41 3hbfA1 ILE 161 HG23 -0.02 -0.04 -0.26 -0.04 0.93 0.57 3hbfA1 ILE 161 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.68 3hbfA1 ARG 162 H -0.01 0.58 -0.24 -0.55 8.46 8.23 3hbfA1 ARG 162 HA -0.04 -0.03 0.39 -0.75 4.34 3.91 3hbfA1 ARG 162 HB2 -0.03 0.09 0.17 -0.04 1.90 2.09 3hbfA1 ARG 162 HB3 -0.04 -0.09 0.04 -0.04 1.80 1.66 3hbfA1 ARG 162 HG2 -0.05 -0.08 0.07 -0.04 1.67 1.57 3hbfA1 ARG 162 HG3 -0.04 0.19 0.07 -0.04 1.67 1.85 3hbfA1 ARG 162 HD2 -0.13 -0.06 -0.05 -0.04 3.22 2.94 3hbfA1 ARG 162 HD3 -0.11 -0.09 0.01 -0.04 3.22 2.98 3hbfA1 GLU 163 H -0.02 0.47 -0.18 -0.55 8.60 8.32 3hbfA1 GLU 163 HA -0.02 -0.03 0.40 -0.75 4.29 3.88 3hbfA1 GLU 163 HB2 -0.03 0.19 0.28 -0.04 2.09 2.48 3hbfA1 GLU 163 HB3 -0.03 -0.09 0.02 -0.04 1.99 1.85 3hbfA1 GLU 163 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.25 3hbfA1 GLU 163 HG3 -0.01 0.09 0.06 -0.04 2.34 2.43 3hbfA1 LYS 164 H -0.04 0.47 -0.03 -0.55 8.42 8.26 3hbfA1 LYS 164 HA -0.03 0.00 0.46 -0.75 4.32 4.00 3hbfA1 LYS 164 HB2 -0.03 -0.09 0.17 -0.04 1.87 1.87 3hbfA1 LYS 164 HB3 -0.04 -0.04 0.09 -0.04 1.79 1.76 3hbfA1 LYS 164 HG2 -0.05 0.29 0.01 -0.04 1.46 1.67 3hbfA1 LYS 164 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 3hbfA1 LYS 164 HD2 -0.05 -0.08 0.01 -0.04 1.69 1.52 3hbfA1 LYS 164 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 3hbfA1 LYS 164 HE2 -0.06 -0.10 -0.14 -0.04 2.99 2.65 3hbfA1 LYS 164 HE3 -0.10 0.07 -0.08 -0.04 2.99 2.84 3hbfA1 THR 165 H -0.03 0.80 -0.50 -0.55 8.28 8.00 3hbfA1 THR 165 HA -0.03 -0.10 0.71 -0.75 4.39 4.22 3hbfA1 THR 165 HB -0.04 0.25 0.06 -0.04 4.32 4.55 3hbfA1 THR 165 HG23 -0.05 -0.09 -0.16 -0.04 1.22 0.88 3hbfA1 GLY 166 H -0.03 -0.06 0.04 -0.55 8.43 7.84 3hbfA1 GLY 166 HA2 -0.03 0.35 0.90 -0.51 4.01 4.72 3hbfA1 GLY 166 HA3 -0.02 -0.06 0.42 -0.51 4.01 3.84 3hbfA1 SER 167 H -0.00 0.17 0.19 -0.55 8.46 8.26 3hbfA1 SER 167 HA -0.13 0.19 0.56 -0.75 4.49 4.35 3hbfA1 SER 167 HB2 0.07 -0.03 0.15 -0.04 3.95 4.10 3hbfA1 SER 167 HB3 0.20 0.06 0.04 -0.04 3.93 4.19 3hbfA1 LYS 168 H 0.02 0.10 0.05 -0.55 8.42 8.04 3hbfA1 LYS 168 HA 0.08 0.14 0.39 -0.75 4.32 4.18 3hbfA1 LYS 168 HB2 0.01 -0.01 0.11 -0.04 1.87 1.93 3hbfA1 LYS 168 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 3hbfA1 LYS 168 HG2 0.04 0.06 0.05 -0.04 1.46 1.57 3hbfA1 LYS 168 HG3 0.03 -0.04 0.09 -0.04 1.46 1.50 3hbfA1 LYS 168 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 3hbfA1 LYS 168 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3hbfA1 LYS 168 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 3hbfA1 LYS 168 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 3hbfA1 GLU 169 H -0.03 -0.00 -0.33 -0.55 8.60 7.69 3hbfA1 GLU 169 HA -0.01 0.29 0.36 -0.75 4.29 4.17 3hbfA1 GLU 169 HB2 -0.05 0.12 -0.03 -0.04 2.09 2.10 3hbfA1 GLU 169 HB3 -0.03 0.14 -0.01 -0.04 1.99 2.05 3hbfA1 GLU 169 HG2 -0.03 -0.34 0.04 -0.04 2.34 1.98 3hbfA1 GLU 169 HG3 -0.03 0.16 0.21 -0.04 2.34 2.64 3hbfA1 VAL 170 H -0.14 0.32 -0.24 -0.55 8.24 7.64 3hbfA1 VAL 170 HA -0.10 0.01 0.39 -0.75 4.13 3.67 3hbfA1 VAL 170 HB -0.46 0.06 0.14 -0.04 2.12 1.81 3hbfA1 VAL 170 HG13 -0.21 -0.02 -0.03 -0.04 0.97 0.66 3hbfA1 VAL 170 HG23 -0.11 0.05 0.03 -0.04 0.95 0.87 3hbfA1 HIS 171 H -0.11 0.35 -0.44 -0.55 8.41 7.67 3hbfA1 HIS 171 HA 0.00 0.16 0.81 -0.75 4.63 4.84 3hbfA1 HIS 171 HB2 0.00 -0.02 0.14 -0.04 3.26 3.34 3hbfA1 HIS 171 HB3 0.00 -0.02 0.19 -0.04 3.20 3.33 3hbfA1 HIS 171 HD2 0.00 0.04 -0.07 -0.04 6.97 6.90 3hbfA1 HIS 171 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.66 3hbfA1 ASP 172 H 0.02 0.28 -0.45 -0.55 8.40 7.71 3hbfA1 ASP 172 HA 0.02 -0.05 0.30 -0.75 4.63 4.15 3hbfA1 ASP 172 HB2 0.04 0.15 -0.26 -0.04 2.71 2.60 3hbfA1 ASP 172 HB3 0.03 0.00 0.13 -0.04 2.70 2.82 3hbfA1 VAL 173 H 0.06 0.23 -0.68 -0.55 8.24 7.31 3hbfA1 VAL 173 HA 0.03 0.03 0.41 -0.75 4.13 3.85 3hbfA1 VAL 173 HB 0.04 -0.19 0.20 -0.04 2.12 2.13 3hbfA1 VAL 173 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 3hbfA1 VAL 173 HG23 0.07 0.01 0.05 -0.04 0.95 1.04 3hbfA1 LYS 174 H 0.02 0.00 -0.27 -0.55 8.42 7.61 3hbfA1 LYS 174 HA 0.01 0.12 0.60 -0.75 4.32 4.29 3hbfA1 LYS 174 HB2 0.00 -0.11 -0.09 -0.04 1.87 1.62 3hbfA1 LYS 174 HB3 0.00 0.14 0.04 -0.04 1.79 1.93 3hbfA1 LYS 174 HG2 0.01 0.07 -0.04 -0.04 1.46 1.45 3hbfA1 LYS 174 HG3 0.01 -0.12 -0.07 -0.04 1.46 1.24 3hbfA1 LYS 174 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 3hbfA1 LYS 174 HD3 -0.00 -0.13 -0.02 -0.04 1.68 1.49 3hbfA1 LYS 174 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 3hbfA1 LYS 174 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3hbfA1 SER 175 H 0.01 0.06 0.09 -0.55 8.46 8.07 3hbfA1 SER 175 HA 0.01 0.24 0.76 -0.75 4.49 4.75 3hbfA1 SER 175 HB2 0.01 -0.05 -0.06 -0.04 3.95 3.81 3hbfA1 SER 175 HB3 0.02 -0.09 -0.14 -0.04 3.93 3.68 3hbfA1 ILE 176 H 0.01 0.33 0.26 -0.55 8.25 8.30 3hbfA1 ILE 176 HA -0.01 0.21 0.90 -0.75 4.18 4.52 3hbfA1 ILE 176 HB -0.01 -0.09 -0.04 -0.04 1.89 1.71 3hbfA1 ILE 176 HG12 -0.02 0.12 -0.13 -0.04 1.49 1.41 3hbfA1 ILE 176 HG13 -0.01 0.18 -0.40 -0.04 1.21 0.93 3hbfA1 ILE 176 HG23 -0.03 0.02 -0.22 -0.04 0.93 0.66 3hbfA1 ILE 176 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.61 3hbfA1 ASP 177 H -0.02 0.25 0.03 -0.55 8.40 8.11 3hbfA1 ASP 177 HA 0.02 0.11 0.63 -0.75 4.63 4.63 3hbfA1 ASP 177 HB2 -0.00 -0.02 0.04 -0.04 2.71 2.70 3hbfA1 ASP 177 HB3 -0.02 0.02 0.18 -0.04 2.70 2.84 3hbfA1 VAL 178 H 0.00 0.24 -0.05 -0.55 8.24 7.88 3hbfA1 VAL 178 HA -0.06 0.22 0.74 -0.75 4.13 4.27 3hbfA1 VAL 178 HB -0.03 0.00 -0.11 -0.04 2.12 1.95 3hbfA1 VAL 178 HG13 -0.03 0.01 0.00 -0.04 0.97 0.91 3hbfA1 VAL 178 HG23 0.01 0.00 -0.20 -0.04 0.95 0.73 3hbfA1 LEU 179 H -0.00 0.09 0.01 -0.55 8.37 7.93 3hbfA1 LEU 179 HA -0.00 0.33 1.02 -0.75 4.35 4.94 3hbfA1 LEU 179 HB2 -0.30 -0.03 -0.03 -0.04 1.64 1.24 3hbfA1 LEU 179 HB3 -0.29 0.07 -0.10 -0.04 1.64 1.29 3hbfA1 LEU 179 HG -0.21 -0.11 -0.26 -0.04 1.64 1.02 3hbfA1 LEU 179 HD13 -0.86 -0.02 -0.10 -0.04 0.93 -0.09 3hbfA1 LEU 179 HD23 -0.19 0.05 -0.18 -0.04 0.89 0.53 3hbfA1 PRO 180 HA 0.07 0.02 0.37 -0.51 4.44 4.40 3hbfA1 PRO 180 HB2 0.07 -0.02 -0.10 -0.04 2.28 2.19 3hbfA1 PRO 180 HB3 0.04 0.07 0.03 -0.04 2.02 2.12 3hbfA1 PRO 180 HG2 -0.04 -0.08 -0.11 -0.04 2.03 1.76 3hbfA1 PRO 180 HG3 -0.01 0.12 -0.04 -0.04 2.03 2.06 3hbfA1 PRO 180 HD2 -0.03 0.06 0.17 -0.04 3.68 3.84 3hbfA1 PRO 180 HD3 0.05 0.23 0.11 -0.04 3.65 3.99 3hbfA1 GLY 181 H 0.11 0.12 0.15 -0.55 8.43 8.27 3hbfA1 GLY 181 HA2 0.11 0.02 0.30 -0.51 4.01 3.94 3hbfA1 GLY 181 HA3 0.27 -0.01 0.37 -0.51 4.01 4.12 3hbfA1 PHE 182 H 0.23 0.24 -0.16 -0.55 8.34 8.09 3hbfA1 PHE 182 HA 0.06 0.17 0.82 -0.75 4.62 4.92 3hbfA1 PHE 182 HB2 0.03 0.08 -0.26 -0.04 3.15 2.97 3hbfA1 PHE 182 HB3 0.03 0.09 -0.10 -0.04 3.06 3.05 3hbfA1 PHE 182 HD2 0.06 0.10 -0.19 -0.04 7.28 7.21 3hbfA1 PHE 182 HE2 0.02 -0.06 -0.05 -0.04 7.38 7.24 3hbfA1 PHE 182 HZ -0.01 -0.05 -0.03 -0.04 7.32 7.19 3hbfA1 PRO 183 HA 0.03 0.05 0.41 -0.51 4.44 4.42 3hbfA1 PRO 183 HB2 0.03 0.07 -0.07 -0.04 2.28 2.27 3hbfA1 PRO 183 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3hbfA1 PRO 183 HG2 -0.12 -0.02 0.02 -0.04 2.03 1.86 3hbfA1 PRO 183 HG3 -0.12 0.13 -0.01 -0.04 2.03 2.00 3hbfA1 PRO 183 HD2 -0.11 0.03 0.06 -0.04 3.68 3.62 3hbfA1 PRO 183 HD3 -0.53 0.18 0.12 -0.04 3.65 3.37 3hbfA1 GLU 184 H 0.04 0.07 0.13 -0.55 8.60 8.29 3hbfA1 GLU 184 HA 0.06 0.13 0.43 -0.75 4.29 4.16 3hbfA1 GLU 184 HB2 0.03 0.00 0.09 -0.04 2.09 2.17 3hbfA1 GLU 184 HB3 0.03 -0.01 -0.06 -0.04 1.99 1.91 3hbfA1 GLU 184 HG2 0.01 -0.01 -0.16 -0.04 2.34 2.14 3hbfA1 GLU 184 HG3 0.02 -0.07 -0.20 -0.04 2.34 2.05 3hbfA1 LEU 185 H 0.05 0.46 0.32 -0.55 8.37 8.66 3hbfA1 LEU 185 HA 0.07 0.20 0.91 -0.75 4.35 4.77 3hbfA1 LEU 185 HB2 0.03 -0.01 0.07 -0.04 1.64 1.69 3hbfA1 LEU 185 HB3 0.04 0.02 -0.11 -0.04 1.64 1.55 3hbfA1 LEU 185 HG 0.11 0.09 -0.03 -0.04 1.64 1.77 3hbfA1 LEU 185 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.73 3hbfA1 LEU 185 HD23 0.22 0.01 -0.18 -0.04 0.89 0.90 3hbfA1 LYS 186 H 0.04 0.15 0.14 -0.55 8.42 8.20 3hbfA1 LYS 186 HA 0.02 0.27 0.71 -0.75 4.32 4.57 3hbfA1 LYS 186 HB2 0.03 0.05 0.06 -0.04 1.87 1.97 3hbfA1 LYS 186 HB3 0.02 -0.14 -0.01 -0.04 1.79 1.63 3hbfA1 LYS 186 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 3hbfA1 LYS 186 HG3 0.02 -0.11 0.10 -0.04 1.46 1.44 3hbfA1 LYS 186 HD2 0.02 0.55 -0.07 -0.04 1.69 2.15 3hbfA1 LYS 186 HD3 0.02 -0.03 -0.21 -0.04 1.68 1.42 3hbfA1 LYS 186 HE2 0.02 -0.09 -0.10 -0.04 2.99 2.78 3hbfA1 LYS 186 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 3hbfA1 ALA 187 H 0.01 0.38 0.16 -0.55 8.40 8.39 3hbfA1 ALA 187 HA -0.00 0.04 0.29 -0.75 4.34 3.92 3hbfA1 ALA 187 HB3 -0.01 0.06 0.07 -0.04 1.41 1.48 3hbfA1 SER 188 H 0.02 0.10 -0.26 -0.55 8.46 7.78 3hbfA1 SER 188 HA 0.03 0.05 0.32 -0.75 4.49 4.14 3hbfA1 SER 188 HB2 0.03 0.02 0.03 -0.04 3.95 3.99 3hbfA1 SER 188 HB3 0.03 0.02 0.05 -0.04 3.93 3.98 3hbfA1 ASP 189 H 0.03 0.73 -0.50 -0.55 8.40 8.11 3hbfA1 ASP 189 HA 0.04 0.07 0.58 -0.75 4.63 4.57 3hbfA1 ASP 189 HB2 0.05 0.09 0.05 -0.04 2.71 2.86 3hbfA1 ASP 189 HB3 0.07 -0.06 -0.04 -0.04 2.70 2.63 3hbfA1 LEU 190 H 0.02 0.39 -0.13 -0.55 8.37 8.10 3hbfA1 LEU 190 HA -0.01 0.03 0.37 -0.75 4.35 3.99 3hbfA1 LEU 190 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 3hbfA1 LEU 190 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.57 3hbfA1 LEU 190 HG -0.00 0.01 -0.11 -0.04 1.64 1.49 3hbfA1 LEU 190 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.74 3hbfA1 LEU 190 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 3hbfA1 PRO 191 HA 0.08 0.23 0.46 -0.51 4.44 4.70 3hbfA1 PRO 191 HB2 0.01 0.05 -0.06 -0.04 2.28 2.23 3hbfA1 PRO 191 HB3 0.16 -0.11 -0.05 -0.04 2.02 1.98 3hbfA1 PRO 191 HG2 -0.23 0.08 0.07 -0.04 2.03 1.91 3hbfA1 PRO 191 HG3 -0.03 -0.06 0.12 -0.04 2.03 2.01 3hbfA1 PRO 191 HD2 -0.12 0.12 0.13 -0.04 3.68 3.76 3hbfA1 PRO 191 HD3 -0.06 0.15 0.18 -0.04 3.65 3.89 3hbfA1 GLU 192 H 0.12 0.15 0.23 -0.55 8.60 8.56 3hbfA1 GLU 192 HA 0.08 0.09 0.46 -0.75 4.29 4.17 3hbfA1 GLU 192 HB2 0.09 0.05 0.04 -0.04 2.09 2.23 3hbfA1 GLU 192 HB3 0.10 0.10 0.16 -0.04 1.99 2.30 3hbfA1 GLU 192 HG2 0.16 0.02 0.31 -0.04 2.34 2.78 3hbfA1 GLU 192 HG3 0.12 -0.01 0.18 -0.04 2.34 2.58 3hbfA1 GLY 193 H 0.07 0.23 0.20 -0.55 8.43 8.38 3hbfA1 GLY 193 HA2 0.08 0.18 0.22 -0.51 4.01 3.97 3hbfA1 GLY 193 HA3 0.14 0.07 0.73 -0.51 4.01 4.45 3hbfA1 VAL 194 H 0.08 0.37 -0.22 -0.55 8.24 7.92 3hbfA1 VAL 194 HA 0.07 0.13 0.39 -0.75 4.13 3.97 3hbfA1 VAL 194 HB -0.01 -0.07 0.02 -0.04 2.12 2.03 3hbfA1 VAL 194 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 3hbfA1 VAL 194 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 3hbfA1 ILE 195 H 0.01 -0.09 -0.01 -0.55 8.25 7.62 3hbfA1 ILE 195 HA -0.03 0.28 0.75 -0.75 4.18 4.44 3hbfA1 ILE 195 HB -0.01 -0.03 -0.01 -0.04 1.89 1.79 3hbfA1 ILE 195 HG12 -0.02 0.03 -0.30 -0.04 1.49 1.16 3hbfA1 ILE 195 HG13 -0.03 -0.01 -0.16 -0.04 1.21 0.97 3hbfA1 ILE 195 HG23 -0.03 -0.02 -0.22 -0.04 0.93 0.63 3hbfA1 ILE 195 HD13 -0.04 0.04 -0.04 -0.04 0.88 0.80 3hbfA1 LYS 196 H 0.02 -0.08 0.01 -0.55 8.42 7.81 3hbfA1 LYS 196 HA 0.00 0.21 0.82 -0.75 4.32 4.60 3hbfA1 LYS 196 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 3hbfA1 LYS 196 HB3 0.04 -0.02 -0.06 -0.04 1.79 1.70 3hbfA1 LYS 196 HG2 0.03 0.03 -0.03 -0.04 1.46 1.45 3hbfA1 LYS 196 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 3hbfA1 LYS 196 HD2 -0.01 0.07 -0.30 -0.04 1.69 1.41 3hbfA1 LYS 196 HD3 0.01 0.02 -0.20 -0.04 1.68 1.46 3hbfA1 LYS 196 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 3hbfA1 LYS 196 HE3 -0.01 0.11 -0.01 -0.04 2.99 3.03 3hbfA1 ASP 197 H 0.01 0.23 0.12 -0.55 8.40 8.21 3hbfA1 ASP 197 HA 0.01 0.05 0.38 -0.75 4.63 4.31 3hbfA1 ASP 197 HB2 0.05 0.14 0.00 -0.04 2.71 2.86 3hbfA1 ASP 197 HB3 0.04 -0.11 0.23 -0.04 2.70 2.82 3hbfA1 ILE 198 H -0.02 0.20 -0.17 -0.55 8.25 7.71 3hbfA1 ILE 198 HA -0.01 0.21 0.33 -0.75 4.18 3.95 3hbfA1 ILE 198 HB -0.10 0.08 0.04 -0.04 1.89 1.88 3hbfA1 ILE 198 HG12 -0.04 -0.13 -0.11 -0.04 1.49 1.17 3hbfA1 ILE 198 HG13 -0.06 0.00 -0.33 -0.04 1.21 0.78 3hbfA1 ILE 198 HG23 -0.04 0.04 -0.38 -0.04 0.93 0.51 3hbfA1 ILE 198 HD13 -0.08 0.03 -0.05 -0.04 0.88 0.73 3hbfA1 ASP 199 H -0.01 -0.17 -1.03 -0.55 8.40 6.64 3hbfA1 ASP 199 HA -0.04 0.29 0.82 -0.75 4.63 4.94 3hbfA1 ASP 199 HB2 -0.03 -0.08 -0.01 -0.04 2.71 2.55 3hbfA1 ASP 199 HB3 -0.04 0.04 -0.03 -0.04 2.70 2.63 3hbfA1 VAL 200 H -0.03 0.11 0.02 -0.55 8.24 7.79 3hbfA1 VAL 200 HA -0.26 0.15 0.45 -0.75 4.13 3.71 3hbfA1 VAL 200 HB -0.41 -0.03 0.13 -0.04 2.12 1.78 3hbfA1 VAL 200 HG13 0.01 0.01 0.08 -0.04 0.97 1.03 3hbfA1 VAL 200 HG23 0.11 -0.03 0.04 -0.04 0.95 1.03 3hbfA1 PRO 201 HA -0.06 0.16 0.40 -0.51 4.44 4.43 3hbfA1 PRO 201 HB2 0.02 -0.06 0.06 -0.04 2.28 2.26 3hbfA1 PRO 201 HB3 0.01 0.11 0.07 -0.04 2.02 2.18 3hbfA1 PRO 201 HG2 -0.29 0.03 0.11 -0.04 2.03 1.85 3hbfA1 PRO 201 HG3 -0.18 0.14 0.11 -0.04 2.03 2.06 3hbfA1 PRO 201 HD2 -1.65 0.00 0.22 -0.04 3.68 2.21 3hbfA1 PRO 201 HD3 -0.57 0.18 0.25 -0.04 3.65 3.47 3hbfA1 PHE 202 H 0.18 0.07 -0.27 -0.55 8.34 7.77 3hbfA1 PHE 202 HA 0.10 0.07 0.37 -0.75 4.62 4.41 3hbfA1 PHE 202 HB2 0.33 -0.04 0.07 -0.04 3.15 3.47 3hbfA1 PHE 202 HB3 0.11 0.07 -0.02 -0.04 3.06 3.18 3hbfA1 PHE 202 HD2 0.09 0.03 -0.09 -0.04 7.28 7.27 3hbfA1 PHE 202 HE2 -0.10 -0.01 -0.02 -0.04 7.38 7.21 3hbfA1 PHE 202 HZ -0.12 -0.03 -0.02 -0.04 7.32 7.10 3hbfA1 ALA 203 H 0.16 0.13 -0.24 -0.55 8.40 7.91 3hbfA1 ALA 203 HA 0.14 0.02 0.40 -0.75 4.34 4.14 3hbfA1 ALA 203 HB3 0.06 0.08 0.07 -0.04 1.41 1.57 3hbfA1 THR 204 H 0.01 0.37 -0.27 -0.55 8.28 7.85 3hbfA1 THR 204 HA 0.00 0.09 0.37 -0.75 4.39 4.10 3hbfA1 THR 204 HB -0.03 0.02 0.07 -0.04 4.32 4.34 3hbfA1 THR 204 HG23 -0.12 -0.01 -0.07 -0.04 1.22 0.98 3hbfA1 MET 205 H -0.02 0.44 -0.30 -0.55 8.47 8.04 3hbfA1 MET 205 HA -0.01 0.02 0.48 -0.75 4.52 4.25 3hbfA1 MET 205 HB2 0.10 0.01 0.13 -0.04 2.15 2.35 3hbfA1 MET 205 HB3 -0.20 0.14 0.24 -0.04 2.03 2.18 3hbfA1 MET 205 HG2 0.05 0.04 -0.12 -0.04 2.63 2.55 3hbfA1 MET 205 HG3 0.55 -0.04 0.10 -0.04 2.56 3.13 3hbfA1 MET 205 HE3 -1.40 -0.02 0.01 -0.04 2.10 0.65 3hbfA1 LEU 206 H -0.06 0.47 -0.01 -0.55 8.37 8.23 3hbfA1 LEU 206 HA -0.03 0.01 0.46 -0.75 4.35 4.03 3hbfA1 LEU 206 HB2 0.01 0.14 0.11 -0.04 1.64 1.85 3hbfA1 LEU 206 HB3 -0.34 -0.03 -0.02 -0.04 1.64 1.21 3hbfA1 LEU 206 HG -0.22 0.10 0.07 -0.04 1.64 1.55 3hbfA1 LEU 206 HD13 0.15 -0.03 -0.07 -0.04 0.93 0.94 3hbfA1 LEU 206 HD23 -0.28 -0.03 -0.02 -0.04 0.89 0.52 3hbfA1 HIS 207 H 0.09 0.64 -0.08 -0.55 8.41 8.51 3hbfA1 HIS 207 HA 0.01 0.05 0.42 -0.75 4.63 4.36 3hbfA1 HIS 207 HB2 -0.02 0.09 0.11 -0.04 3.26 3.41 3hbfA1 HIS 207 HB3 -0.09 0.05 0.16 -0.04 3.20 3.28 3hbfA1 HIS 207 HD2 0.00 -0.02 0.04 -0.04 6.97 6.94 3hbfA1 HIS 207 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.61 3hbfA1 LYS 208 H -0.19 0.51 -0.14 -0.55 8.42 8.05 3hbfA1 LYS 208 HA -0.37 0.03 0.45 -0.75 4.32 3.67 3hbfA1 LYS 208 HB2 -0.87 0.13 0.18 -0.04 1.87 1.27 3hbfA1 LYS 208 HB3 -0.81 -0.09 0.03 -0.04 1.79 0.88 3hbfA1 LYS 208 HG2 -0.51 -0.03 0.05 -0.04 1.46 0.93 3hbfA1 LYS 208 HG3 -0.46 0.13 0.11 -0.04 1.46 1.21 3hbfA1 LYS 208 HD2 -1.38 -0.01 -0.00 -0.04 1.69 0.26 3hbfA1 LYS 208 HD3 -2.21 -0.06 0.00 -0.04 1.68 -0.63 3hbfA1 LYS 208 HE2 -0.45 0.01 0.00 -0.04 2.99 2.51 3hbfA1 LYS 208 HE3 -0.38 0.01 0.00 -0.04 2.99 2.58 3hbfA1 MET 209 H 0.02 0.35 -0.33 -0.55 8.47 7.96 3hbfA1 MET 209 HA 0.31 -0.05 0.48 -0.75 4.52 4.51 3hbfA1 MET 209 HB2 0.26 0.04 0.14 -0.04 2.15 2.55 3hbfA1 MET 209 HB3 0.09 0.12 0.25 -0.04 2.03 2.46 3hbfA1 MET 209 HG2 0.07 0.00 -0.45 -0.04 2.63 2.22 3hbfA1 MET 209 HG3 0.22 0.18 -0.04 -0.04 2.56 2.88 3hbfA1 MET 209 HE3 -0.27 -0.00 -0.08 -0.04 2.10 1.70 3hbfA1 GLY 210 H 0.01 0.64 -0.08 -0.55 8.43 8.46 3hbfA1 GLY 210 HA2 0.02 -0.07 0.26 -0.51 4.01 3.71 3hbfA1 GLY 210 HA3 0.02 0.16 0.20 -0.51 4.01 3.88 3hbfA1 LEU 211 H -0.07 0.26 -0.30 -0.55 8.37 7.70 3hbfA1 LEU 211 HA 0.00 0.10 0.58 -0.75 4.35 4.29 3hbfA1 LEU 211 HB2 -0.12 0.05 0.14 -0.04 1.64 1.67 3hbfA1 LEU 211 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.56 3hbfA1 LEU 211 HG -0.29 0.16 0.07 -0.04 1.64 1.54 3hbfA1 LEU 211 HD13 -0.33 -0.04 -0.01 -0.04 0.93 0.51 3hbfA1 LEU 211 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.83 3hbfA1 GLU 212 H 0.11 0.43 -0.03 -0.55 8.60 8.57 3hbfA1 GLU 212 HA 0.15 0.12 0.72 -0.75 4.29 4.52 3hbfA1 GLU 212 HB2 0.33 0.03 0.19 -0.04 2.09 2.60 3hbfA1 GLU 212 HB3 0.20 -0.10 0.13 -0.04 1.99 2.18 3hbfA1 GLU 212 HG2 0.11 0.12 0.09 -0.04 2.34 2.62 3hbfA1 GLU 212 HG3 0.38 -0.11 -0.01 -0.04 2.34 2.55 3hbfA1 LEU 213 H 0.16 0.51 -0.04 -0.55 8.37 8.45 3hbfA1 LEU 213 HA -0.04 -0.07 0.34 -0.75 4.35 3.82 3hbfA1 LEU 213 HB2 0.03 0.15 0.04 -0.04 1.64 1.82 3hbfA1 LEU 213 HB3 -0.67 -0.07 -0.04 -0.04 1.64 0.82 3hbfA1 LEU 213 HG 0.06 0.26 0.06 -0.04 1.64 1.98 3hbfA1 LEU 213 HD13 -0.17 -0.04 -0.12 -0.04 0.93 0.57 3hbfA1 LEU 213 HD23 -0.35 -0.04 -0.02 -0.04 0.89 0.44 3hbfA1 PRO 214 HA 0.22 0.01 0.53 -0.51 4.44 4.70 3hbfA1 PRO 214 HB2 0.10 -0.01 0.03 -0.04 2.28 2.35 3hbfA1 PRO 214 HB3 0.11 0.08 0.16 -0.04 2.02 2.33 3hbfA1 PRO 214 HG2 0.10 0.01 0.09 -0.04 2.03 2.19 3hbfA1 PRO 214 HG3 0.21 0.13 0.08 -0.04 2.03 2.42 3hbfA1 PRO 214 HD2 0.13 0.27 -0.42 -0.04 3.68 3.62 3hbfA1 PRO 214 HD3 0.19 0.08 -0.05 -0.04 3.65 3.82 3hbfA1 ARG 215 H 0.19 0.53 -0.35 -0.55 8.46 8.27 3hbfA1 ARG 215 HA 0.11 0.09 0.57 -0.75 4.34 4.36 3hbfA1 ARG 215 HB2 0.31 0.06 0.10 -0.04 1.90 2.32 3hbfA1 ARG 215 HB3 0.16 -0.08 0.11 -0.04 1.80 1.95 3hbfA1 ARG 215 HG2 0.09 -0.03 0.02 -0.04 1.67 1.71 3hbfA1 ARG 215 HG3 0.13 0.06 0.05 -0.04 1.67 1.87 3hbfA1 ARG 215 HD2 0.07 -0.03 0.02 -0.04 3.22 3.24 3hbfA1 ARG 215 HD3 0.11 -0.01 0.08 -0.04 3.22 3.36 3hbfA1 ALA 216 H 0.02 0.45 -0.17 -0.55 8.40 8.16 3hbfA1 ALA 216 HA 0.23 -0.02 0.50 -0.75 4.34 4.30 3hbfA1 ALA 216 HB3 -0.82 0.01 0.06 -0.04 1.41 0.62 3hbfA1 ASN 217 H -0.01 0.38 0.40 -0.55 8.53 8.75 3hbfA1 ASN 217 HA 0.01 0.07 0.49 -0.75 4.76 4.58 3hbfA1 ASN 217 HB2 -0.02 0.08 0.13 -0.04 2.88 3.03 3hbfA1 ASN 217 HB3 -0.00 -0.01 0.04 -0.04 2.79 2.78 3hbfA1 ASN 217 HD21 0.05 0.03 0.06 -0.04 7.03 7.12 3hbfA1 ASN 217 HD22 0.03 0.02 0.07 -0.04 7.74 7.81 3hbfA1 ALA 218 H -0.21 0.26 -0.02 -0.55 8.40 7.88 3hbfA1 ALA 218 HA -0.10 0.08 0.41 -0.75 4.34 3.98 3hbfA1 ALA 218 HB3 -0.07 0.03 -0.16 -0.04 1.41 1.17 3hbfA1 VAL 219 H -0.17 0.88 0.30 -0.55 8.24 8.70 3hbfA1 VAL 219 HA -0.40 0.24 1.03 -0.75 4.13 4.25 3hbfA1 VAL 219 HB -0.43 -0.03 0.19 -0.04 2.12 1.81 3hbfA1 VAL 219 HG13 -0.47 -0.02 -0.13 -0.04 0.97 0.31 3hbfA1 VAL 219 HG23 -1.13 0.00 -0.07 -0.04 0.95 -0.28 3hbfA1 ALA 220 H -0.18 0.66 0.29 -0.55 8.40 8.63 3hbfA1 ALA 220 HA -0.06 0.25 0.87 -0.75 4.34 4.64 3hbfA1 ALA 220 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.31 3hbfA1 ILE 221 H -0.02 0.57 0.39 -0.55 8.25 8.63 3hbfA1 ILE 221 HA 0.06 0.24 0.81 -0.75 4.18 4.54 3hbfA1 ILE 221 HB 0.07 0.07 -0.29 -0.04 1.89 1.71 3hbfA1 ILE 221 HG12 0.09 -0.08 -0.43 -0.04 1.49 1.02 3hbfA1 ILE 221 HG13 0.27 0.14 0.00 -0.04 1.21 1.58 3hbfA1 ILE 221 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.67 3hbfA1 ILE 221 HD13 0.06 -0.04 -0.33 -0.04 0.88 0.53 3hbfA1 ASN 222 H -0.04 0.49 0.11 -0.55 8.53 8.54 3hbfA1 ASN 222 HA -0.63 0.10 0.52 -0.75 4.76 4.00 3hbfA1 ASN 222 HB2 -0.48 0.03 0.09 -0.04 2.88 2.47 3hbfA1 ASN 222 HB3 0.04 0.11 0.12 -0.04 2.79 3.01 3hbfA1 ASN 222 HD21 0.05 -0.12 0.04 -0.04 7.03 6.97 3hbfA1 ASN 222 HD22 0.14 0.14 0.08 -0.04 7.74 8.06 3hbfA1 SER 223 H -0.00 0.48 0.04 -0.55 8.46 8.43 3hbfA1 SER 223 HA 0.26 0.09 0.41 -0.75 4.49 4.50 3hbfA1 SER 223 HB2 0.16 0.07 -0.37 -0.04 3.95 3.78 3hbfA1 SER 223 HB3 0.06 0.02 -0.24 -0.04 3.93 3.73 3hbfA1 PHE 224 H -0.28 0.27 0.08 -0.55 8.34 7.85 3hbfA1 PHE 224 HA 0.05 0.23 0.64 -0.75 4.62 4.79 3hbfA1 PHE 224 HB2 0.04 -0.03 0.06 -0.04 3.15 3.18 3hbfA1 PHE 224 HB3 0.03 0.34 -0.15 -0.04 3.06 3.24 3hbfA1 PHE 224 HD2 0.04 -0.10 -0.27 -0.04 7.28 6.90 3hbfA1 PHE 224 HE2 0.01 0.05 -0.15 -0.04 7.38 7.25 3hbfA1 PHE 224 HZ 0.02 0.11 -0.07 -0.04 7.32 7.33 3hbfA1 ALA 225 H 0.15 0.25 0.08 -0.55 8.40 8.34 3hbfA1 ALA 225 HA 0.03 0.05 0.33 -0.75 4.34 4.00 3hbfA1 ALA 225 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 3hbfA1 THR 226 H 0.25 0.11 -0.20 -0.55 8.28 7.89 3hbfA1 THR 226 HA 0.09 0.14 0.52 -0.75 4.39 4.38 3hbfA1 THR 226 HB 0.14 0.07 0.10 -0.04 4.32 4.59 3hbfA1 THR 226 HG23 0.11 -0.00 0.01 -0.04 1.22 1.29 3hbfA1 ILE 227 H -0.31 0.36 -0.39 -0.55 8.25 7.37 3hbfA1 ILE 227 HA -0.06 0.10 0.35 -0.75 4.18 3.82 3hbfA1 ILE 227 HB -1.73 -0.05 0.09 -0.04 1.89 0.15 3hbfA1 ILE 227 HG12 0.01 0.01 -0.05 -0.04 1.49 1.42 3hbfA1 ILE 227 HG13 -0.07 0.08 0.07 -0.04 1.21 1.24 3hbfA1 ILE 227 HG23 -0.15 0.04 -0.07 -0.04 0.93 0.70 3hbfA1 ILE 227 HD13 0.07 -0.03 -0.02 -0.04 0.88 0.86 3hbfA1 HIS 228 H 0.03 0.18 -0.52 -0.55 8.41 7.56 3hbfA1 HIS 228 HA 0.01 0.20 0.37 -0.75 4.63 4.45 3hbfA1 HIS 228 HB2 0.01 0.26 -0.11 -0.04 3.26 3.38 3hbfA1 HIS 228 HB3 0.01 -0.16 0.01 -0.04 3.20 3.02 3hbfA1 HIS 228 HD2 0.10 0.00 -0.00 -0.04 6.97 7.02 3hbfA1 HIS 228 HE1 0.07 0.01 -0.12 -0.04 7.75 7.67 3hbfA1 PRO 229 HA 0.07 0.11 0.43 -0.51 4.44 4.54 3hbfA1 PRO 229 HB2 0.06 0.00 0.07 -0.04 2.28 2.38 3hbfA1 PRO 229 HB3 0.05 0.05 0.06 -0.04 2.02 2.14 3hbfA1 PRO 229 HG2 0.04 0.09 0.07 -0.04 2.03 2.18 3hbfA1 PRO 229 HG3 0.06 0.02 0.08 -0.04 2.03 2.15 3hbfA1 PRO 229 HD2 0.01 0.12 0.12 -0.04 3.68 3.89 3hbfA1 PRO 229 HD3 0.05 0.35 -0.02 -0.04 3.65 3.98 3hbfA1 LEU 230 H 0.29 0.16 -0.19 -0.55 8.37 8.09 3hbfA1 LEU 230 HA 0.07 0.10 0.39 -0.75 4.35 4.15 3hbfA1 LEU 230 HB2 0.35 0.01 0.01 -0.04 1.64 1.97 3hbfA1 LEU 230 HB3 0.14 0.05 -0.20 -0.04 1.64 1.59 3hbfA1 LEU 230 HG 0.08 0.02 -0.01 -0.04 1.64 1.68 3hbfA1 LEU 230 HD13 0.10 -0.00 -0.08 -0.04 0.93 0.91 3hbfA1 LEU 230 HD23 0.05 0.01 -0.01 -0.04 0.89 0.89 3hbfA1 ILE 231 H -0.18 0.15 -0.16 -0.55 8.25 7.50 3hbfA1 ILE 231 HA -0.19 0.10 0.39 -0.75 4.18 3.73 3hbfA1 ILE 231 HB -0.42 0.06 0.05 -0.04 1.89 1.55 3hbfA1 ILE 231 HG12 -1.53 0.02 -0.02 -0.04 1.49 -0.09 3hbfA1 ILE 231 HG13 -0.66 -0.05 -0.05 -0.04 1.21 0.41 3hbfA1 ILE 231 HG23 -0.19 -0.04 -0.34 -0.04 0.93 0.32 3hbfA1 ILE 231 HD13 -0.21 0.03 -0.08 -0.04 0.88 0.59 3hbfA1 GLU 232 H -0.04 0.63 -0.09 -0.55 8.60 8.55 3hbfA1 GLU 232 HA -0.07 -0.04 0.33 -0.75 4.29 3.76 3hbfA1 GLU 232 HB2 0.02 0.11 0.07 -0.04 2.09 2.26 3hbfA1 GLU 232 HB3 -0.00 -0.04 -0.02 -0.04 1.99 1.89 3hbfA1 GLU 232 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.22 3hbfA1 GLU 232 HG3 0.00 0.24 -0.03 -0.04 2.34 2.51 3hbfA1 ASN 233 H -0.01 0.58 -0.18 -0.55 8.53 8.38 3hbfA1 ASN 233 HA -0.03 0.04 0.46 -0.75 4.76 4.48 3hbfA1 ASN 233 HB2 -0.00 0.06 0.15 -0.04 2.88 3.04 3hbfA1 ASN 233 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.72 3hbfA1 ASN 233 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 3hbfA1 ASN 233 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 3hbfA1 GLU 234 H -0.06 0.52 -0.11 -0.55 8.60 8.40 3hbfA1 GLU 234 HA -0.06 0.03 0.40 -0.75 4.29 3.91 3hbfA1 GLU 234 HB2 -0.08 0.16 0.26 -0.04 2.09 2.39 3hbfA1 GLU 234 HB3 -0.12 -0.02 -0.04 -0.04 1.99 1.77 3hbfA1 GLU 234 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.30 3hbfA1 GLU 234 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 3hbfA1 LEU 235 H -0.16 0.58 -0.17 -0.55 8.37 8.07 3hbfA1 LEU 235 HA -0.40 0.02 0.35 -0.75 4.35 3.56 3hbfA1 LEU 235 HB2 -0.18 0.17 0.10 -0.04 1.64 1.69 3hbfA1 LEU 235 HB3 -0.14 0.04 -0.06 -0.04 1.64 1.44 3hbfA1 LEU 235 HG -0.26 0.01 -0.00 -0.04 1.64 1.34 3hbfA1 LEU 235 HD13 -0.09 -0.05 -0.10 -0.04 0.93 0.66 3hbfA1 LEU 235 HD23 -0.29 -0.00 -0.09 -0.04 0.89 0.46 3hbfA1 ASN 236 H -0.13 0.49 -0.21 -0.55 8.53 8.14 3hbfA1 ASN 236 HA -0.07 -0.06 0.35 -0.75 4.76 4.22 3hbfA1 ASN 236 HB2 -0.03 -0.01 0.16 -0.04 2.88 2.96 3hbfA1 ASN 236 HB3 -0.06 0.16 0.19 -0.04 2.79 3.04 3hbfA1 ASN 236 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 3hbfA1 ASN 236 HD22 -0.03 0.04 -0.07 -0.04 7.74 7.64 3hbfA1 SER 237 H -0.15 0.36 -0.42 -0.55 8.46 7.70 3hbfA1 SER 237 HA -0.08 0.11 0.48 -0.75 4.49 4.25 3hbfA1 SER 237 HB2 -0.06 -0.07 0.15 -0.04 3.95 3.93 3hbfA1 SER 237 HB3 -0.06 -0.02 0.09 -0.04 3.93 3.90 3hbfA1 LYS 238 H -0.44 0.39 -0.51 -0.55 8.42 7.31 3hbfA1 LYS 238 HA -0.20 0.13 0.83 -0.75 4.32 4.33 3hbfA1 LYS 238 HB2 -1.37 0.05 0.02 -0.04 1.87 0.54 3hbfA1 LYS 238 HB3 -0.45 -0.06 0.08 -0.04 1.79 1.32 3hbfA1 LYS 238 HG2 -0.40 0.20 -0.00 -0.04 1.46 1.22 3hbfA1 LYS 238 HG3 -0.53 -0.14 -0.00 -0.04 1.46 0.75 3hbfA1 LYS 238 HD2 -0.16 -0.04 -0.01 -0.04 1.69 1.43 3hbfA1 LYS 238 HD3 -0.14 0.08 -0.11 -0.04 1.68 1.47 3hbfA1 LYS 238 HE2 -0.09 0.11 -0.07 -0.04 2.99 2.90 3hbfA1 LYS 238 HE3 -0.30 -0.08 -0.07 -0.04 2.99 2.50 3hbfA1 PHE 239 H -0.24 0.26 -0.11 -0.55 8.34 7.70 3hbfA1 PHE 239 HA -0.05 0.23 0.90 -0.75 4.62 4.95 3hbfA1 PHE 239 HB2 -0.08 -0.03 -0.25 -0.04 3.15 2.75 3hbfA1 PHE 239 HB3 -0.09 -0.03 -0.01 -0.04 3.06 2.90 3hbfA1 PHE 239 HD2 -0.10 0.09 -0.30 -0.04 7.28 6.92 3hbfA1 PHE 239 HE2 -0.16 -0.03 -0.15 -0.04 7.38 7.00 3hbfA1 PHE 239 HZ -0.25 -0.10 -0.13 -0.04 7.32 6.81 3hbfA1 LYS 240 H 0.11 0.28 0.13 -0.55 8.42 8.38 3hbfA1 LYS 240 HA 0.04 0.03 0.44 -0.75 4.32 4.08 3hbfA1 LYS 240 HB2 0.02 0.13 0.07 -0.04 1.87 2.05 3hbfA1 LYS 240 HB3 0.02 -0.06 0.08 -0.04 1.79 1.80 3hbfA1 LYS 240 HG2 0.04 -0.12 0.07 -0.04 1.46 1.40 3hbfA1 LYS 240 HG3 0.06 0.09 0.14 -0.04 1.46 1.70 3hbfA1 LYS 240 HD2 0.05 -0.08 0.04 -0.04 1.69 1.66 3hbfA1 LYS 240 HD3 0.04 0.50 -0.08 -0.04 1.68 2.09 3hbfA1 LYS 240 HE2 0.02 0.03 0.06 -0.04 2.99 3.06 3hbfA1 LYS 240 HE3 0.03 -0.11 0.03 -0.04 2.99 2.90 3hbfA1 LEU 241 H 0.06 0.09 -0.14 -0.55 8.37 7.84 3hbfA1 LEU 241 HA 0.04 0.15 0.56 -0.75 4.35 4.34 3hbfA1 LEU 241 HB2 -0.01 0.16 0.01 -0.04 1.64 1.76 3hbfA1 LEU 241 HB3 -0.01 -0.11 -0.14 -0.04 1.64 1.34 3hbfA1 LEU 241 HG 0.01 0.13 -0.07 -0.04 1.64 1.67 3hbfA1 LEU 241 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.82 3hbfA1 LEU 241 HD23 0.02 -0.00 0.08 -0.04 0.89 0.94 3hbfA1 LEU 242 H 0.04 0.26 0.10 -0.55 8.37 8.23 3hbfA1 LEU 242 HA 0.07 0.26 0.96 -0.75 4.35 4.89 3hbfA1 LEU 242 HB2 0.18 0.07 -0.05 -0.04 1.64 1.79 3hbfA1 LEU 242 HB3 0.05 -0.01 0.15 -0.04 1.64 1.79 3hbfA1 LEU 242 HG 0.04 -0.10 -0.38 -0.04 1.64 1.16 3hbfA1 LEU 242 HD13 0.13 0.07 -0.13 -0.04 0.93 0.95 3hbfA1 LEU 242 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 3hbfA1 LEU 243 H -0.03 0.85 0.19 -0.55 8.37 8.84 3hbfA1 LEU 243 HA 0.01 0.17 0.99 -0.75 4.35 4.77 3hbfA1 LEU 243 HB2 -0.06 -0.07 0.03 -0.04 1.64 1.51 3hbfA1 LEU 243 HB3 -0.03 0.04 -0.09 -0.04 1.64 1.52 3hbfA1 LEU 243 HG -0.03 -0.04 -0.36 -0.04 1.64 1.17 3hbfA1 LEU 243 HD13 -0.05 0.03 -0.17 -0.04 0.93 0.70 3hbfA1 LEU 243 HD23 0.00 0.04 -0.10 -0.04 0.89 0.80 3hbfA1 ASN 244 H 0.03 0.24 0.06 -0.55 8.53 8.31 3hbfA1 ASN 244 HA 0.03 0.04 0.61 -0.75 4.76 4.68 3hbfA1 ASN 244 HB2 0.08 0.00 0.16 -0.04 2.88 3.08 3hbfA1 ASN 244 HB3 0.09 0.05 -0.27 -0.04 2.79 2.62 3hbfA1 ASN 244 HD21 0.02 0.05 -0.22 -0.04 7.03 6.84 3hbfA1 ASN 244 HD22 0.03 -0.06 -0.29 -0.04 7.74 7.38 3hbfA1 VAL 245 H -0.02 0.44 0.32 -0.55 8.24 8.43 3hbfA1 VAL 245 HA 0.14 0.27 0.90 -0.75 4.13 4.69 3hbfA1 VAL 245 HB -0.18 0.03 0.10 -0.04 2.12 2.03 3hbfA1 VAL 245 HG13 -0.21 0.01 -0.33 -0.04 0.97 0.40 3hbfA1 VAL 245 HG23 0.01 -0.03 -0.09 -0.04 0.95 0.81 3hbfA1 GLY 246 H 0.05 0.49 -0.01 -0.55 8.43 8.41 3hbfA1 GLY 246 HA2 -0.00 0.17 0.55 -0.51 4.01 4.22 3hbfA1 GLY 246 HA3 -0.11 -0.20 0.18 -0.51 4.01 3.37 3hbfA1 PRO 247 HA -0.01 0.00 0.22 -0.51 4.44 4.14 3hbfA1 PRO 247 HB2 -0.04 -0.05 -0.10 -0.04 2.28 2.05 3hbfA1 PRO 247 HB3 0.08 0.05 -0.01 -0.04 2.02 2.09 3hbfA1 PRO 247 HG2 -0.15 0.00 -0.01 -0.04 2.03 1.83 3hbfA1 PRO 247 HG3 -0.21 0.13 -0.02 -0.04 2.03 1.88 3hbfA1 PRO 247 HD2 -0.17 0.23 0.24 -0.04 3.68 3.94 3hbfA1 PRO 247 HD3 -0.07 0.04 0.01 -0.04 3.65 3.59 3hbfA1 PHE 248 H -0.09 0.15 0.07 -0.55 8.34 7.92 3hbfA1 PHE 248 HA 0.08 0.19 0.35 -0.75 4.62 4.49 3hbfA1 PHE 248 HB2 0.05 -0.10 0.07 -0.04 3.15 3.13 3hbfA1 PHE 248 HB3 0.05 0.13 -0.07 -0.04 3.06 3.13 3hbfA1 PHE 248 HD2 0.10 -0.00 -0.02 -0.04 7.28 7.32 3hbfA1 PHE 248 HE2 0.03 0.04 -0.14 -0.04 7.38 7.28 3hbfA1 PHE 248 HZ -0.01 0.01 -0.21 -0.04 7.32 7.07 3hbfA1 ASN 249 H 0.09 0.01 -0.35 -0.55 8.53 7.73 3hbfA1 ASN 249 HA 0.05 0.08 0.23 -0.75 4.76 4.36 3hbfA1 ASN 249 HB2 -0.02 0.10 0.02 -0.04 2.88 2.94 3hbfA1 ASN 249 HB3 0.02 -0.09 0.00 -0.04 2.79 2.68 3hbfA1 ASN 249 HD21 -0.09 0.18 -0.30 -0.04 7.03 6.78 3hbfA1 ASN 249 HD22 -0.06 0.08 -0.11 -0.04 7.74 7.61 3hbfA1 LEU 250 H 0.02 0.32 -0.75 -0.55 8.37 7.42 3hbfA1 LEU 250 HA -0.08 0.20 0.86 -0.75 4.35 4.59 3hbfA1 LEU 250 HB2 -0.15 0.05 -0.03 -0.04 1.64 1.47 3hbfA1 LEU 250 HB3 -0.20 0.04 -0.12 -0.04 1.64 1.32 3hbfA1 LEU 250 HG -0.26 -0.14 -0.29 -0.04 1.64 0.91 3hbfA1 LEU 250 HD13 -0.73 0.00 -0.15 -0.04 0.93 0.02 3hbfA1 LEU 250 HD23 -0.33 0.05 -0.05 -0.04 0.89 0.51 3hbfA1 THR 251 H 0.09 0.28 0.04 -0.55 8.28 8.14 3hbfA1 THR 251 HA -0.02 0.16 0.49 -0.75 4.39 4.26 3hbfA1 THR 251 HB 0.18 0.02 -0.04 -0.04 4.32 4.44 3hbfA1 THR 251 HG23 0.12 0.00 -0.34 -0.04 1.22 0.95 3hbfA1 THR 252 H 0.12 0.44 -0.16 -0.55 8.28 8.13 3hbfA1 THR 252 HA -0.04 0.24 0.73 -0.75 4.39 4.56 3hbfA1 THR 252 HB -0.06 0.10 -0.05 -0.04 4.32 4.26 3hbfA1 THR 252 HG23 0.18 -0.01 -0.26 -0.04 1.22 1.09 3hbfA1 PRO 253 HA 0.00 -0.01 0.49 -0.51 4.44 4.41 3hbfA1 PRO 253 HB2 -0.01 -0.02 -0.10 -0.04 2.28 2.11 3hbfA1 PRO 253 HB3 -0.01 0.21 -0.07 -0.04 2.02 2.11 3hbfA1 PRO 253 HG2 -0.03 -0.05 -0.12 -0.04 2.03 1.79 3hbfA1 PRO 253 HG3 -0.02 0.10 -0.08 -0.04 2.03 1.99 3hbfA1 PRO 253 HD2 -0.05 0.16 -0.23 -0.04 3.68 3.52 3hbfA1 PRO 253 HD3 -0.02 0.24 -0.62 -0.04 3.65 3.21 3hbfA1 GLN 254 H -0.00 0.16 0.11 -0.55 8.47 8.19 3hbfA1 GLN 254 HA -0.02 0.23 0.92 -0.75 4.36 4.73 3hbfA1 GLN 254 HB2 0.01 0.03 0.11 -0.04 2.15 2.26 3hbfA1 GLN 254 HB3 -0.00 -0.25 0.03 -0.04 2.02 1.76 3hbfA1 GLN 254 HG2 -0.01 -0.06 -0.05 -0.04 2.40 2.25 3hbfA1 GLN 254 HG3 -0.03 -0.01 -0.04 -0.04 2.39 2.28 3hbfA1 GLN 254 HE21 -0.06 0.20 -0.24 -0.04 6.97 6.83 3hbfA1 GLN 254 HE22 -0.05 -0.02 -0.21 -0.04 7.69 7.37 3hbfA1 ARG 255 H -0.02 0.18 0.09 -0.55 8.46 8.16 3hbfA1 ARG 255 HA -0.01 0.14 0.33 -0.75 4.34 4.05 3hbfA1 ARG 255 HB2 -0.02 -0.08 0.08 -0.04 1.90 1.83 3hbfA1 ARG 255 HB3 -0.01 0.02 0.01 -0.04 1.80 1.77 3hbfA1 ARG 255 HG2 -0.02 0.03 0.00 -0.04 1.67 1.65 3hbfA1 ARG 255 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.62 3hbfA1 ARG 255 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.16 3hbfA1 ARG 255 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3hbfA1 LYS 256 H -0.01 -0.12 -0.48 -0.55 8.42 7.26 3hbfA1 LYS 256 HA 0.00 0.04 0.31 -0.75 4.32 3.92 3hbfA1 LYS 256 HB2 0.00 -0.24 0.11 -0.04 1.87 1.70 3hbfA1 LYS 256 HB3 0.02 0.04 0.09 -0.04 1.79 1.90 3hbfA1 LYS 256 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 3hbfA1 LYS 256 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 3hbfA1 LYS 256 HD2 0.07 -0.02 -0.12 -0.04 1.69 1.59 3hbfA1 LYS 256 HD3 0.05 0.02 -0.71 -0.04 1.68 0.99 3hbfA1 LYS 256 HE2 0.05 0.06 -0.09 -0.04 2.99 2.97 3hbfA1 LYS 256 HE3 0.07 0.05 -0.05 -0.04 2.99 3.02 3hbfA1 VAL 257 H 0.01 0.22 0.14 -0.55 8.24 8.06 3hbfA1 VAL 257 HA 0.02 0.08 0.82 -0.75 4.13 4.29 3hbfA1 VAL 257 HB 0.01 0.03 0.19 -0.04 2.12 2.31 3hbfA1 VAL 257 HG13 0.01 -0.04 -0.09 -0.04 0.97 0.81 3hbfA1 VAL 257 HG23 0.00 0.07 -0.24 -0.04 0.95 0.75 3hbfA1 SER 258 H 0.05 0.17 0.02 -0.55 8.46 8.16 3hbfA1 SER 258 HA 0.02 0.20 0.89 -0.75 4.49 4.85 3hbfA1 SER 258 HB2 0.04 0.09 0.00 -0.04 3.95 4.04 3hbfA1 SER 258 HB3 0.09 -0.01 0.07 -0.04 3.93 4.04 3hbfA1 ASP 259 H 0.01 0.25 0.06 -0.55 8.40 8.17 3hbfA1 ASP 259 HA 0.03 0.13 0.76 -0.75 4.63 4.80 3hbfA1 ASP 259 HB2 0.02 0.12 -0.27 -0.04 2.71 2.54 3hbfA1 ASP 259 HB3 0.02 0.12 0.11 -0.04 2.70 2.90 3hbfA1 GLU 260 H -0.06 0.18 0.01 -0.55 8.60 8.19 3hbfA1 GLU 260 HA -0.08 0.12 0.37 -0.75 4.29 3.94 3hbfA1 GLU 260 HB2 -0.41 -0.04 0.09 -0.04 2.09 1.69 3hbfA1 GLU 260 HB3 -0.30 0.09 0.02 -0.04 1.99 1.76 3hbfA1 GLU 260 HG2 -0.07 0.05 0.07 -0.04 2.34 2.35 3hbfA1 GLU 260 HG3 -0.07 -0.07 0.06 -0.04 2.34 2.22 3hbfA1 HIS 261 H -0.10 -0.01 -0.31 -0.55 8.41 7.45 3hbfA1 HIS 261 HA 0.01 0.25 0.67 -0.75 4.63 4.80 3hbfA1 HIS 261 HB2 -0.01 -0.07 -0.00 -0.04 3.26 3.14 3hbfA1 HIS 261 HB3 -0.04 0.09 0.09 -0.04 3.20 3.30 3hbfA1 HIS 261 HD2 0.06 0.13 0.09 -0.04 6.97 7.21 3hbfA1 HIS 261 HE1 0.02 0.04 0.01 -0.04 7.75 7.78 3hbfA1 GLY 262 H 0.04 0.53 -0.24 -0.55 8.43 8.22 3hbfA1 GLY 262 HA2 0.07 0.00 0.32 -0.51 4.01 3.89 3hbfA1 GLY 262 HA3 0.09 0.17 0.39 -0.51 4.01 4.15 3hbfA1 CYS 263 H 0.06 0.02 -0.10 -0.55 8.50 7.94 3hbfA1 CYS 263 HA 0.05 0.21 0.33 -0.75 4.58 4.42 3hbfA1 CYS 263 HB2 0.00 -0.07 0.08 -0.04 2.97 2.94 3hbfA1 CYS 263 HB3 -0.03 0.09 -0.07 -0.04 2.97 2.92 3hbfA1 LEU 264 H 0.05 0.04 -0.09 -0.55 8.37 7.82 3hbfA1 LEU 264 HA 0.02 0.15 0.38 -0.75 4.35 4.15 3hbfA1 LEU 264 HB2 0.06 -0.03 0.03 -0.04 1.64 1.66 3hbfA1 LEU 264 HB3 0.11 0.12 -0.03 -0.04 1.64 1.79 3hbfA1 LEU 264 HG 0.02 -0.16 0.03 -0.04 1.64 1.48 3hbfA1 LEU 264 HD13 0.02 0.02 -0.05 -0.04 0.93 0.88 3hbfA1 LEU 264 HD23 0.02 0.03 -0.19 -0.04 0.89 0.71 3hbfA1 GLU 265 H 0.09 0.02 -0.22 -0.55 8.60 7.95 3hbfA1 GLU 265 HA 0.08 0.09 0.40 -0.75 4.29 4.11 3hbfA1 GLU 265 HB2 0.09 -0.04 0.08 -0.04 2.09 2.18 3hbfA1 GLU 265 HB3 0.08 0.08 -0.03 -0.04 1.99 2.08 3hbfA1 GLU 265 HG2 0.05 0.05 0.02 -0.04 2.34 2.42 3hbfA1 GLU 265 HG3 0.05 -0.08 -0.00 -0.04 2.34 2.27 3hbfA1 TRP 266 H 0.27 0.32 -0.43 -0.55 7.97 7.58 3hbfA1 TRP 266 HA 0.04 0.05 0.37 -0.75 4.62 4.32 3hbfA1 TRP 266 HB2 0.01 0.13 0.12 -0.04 3.23 3.45 3hbfA1 TRP 266 HB3 -0.03 0.06 0.12 -0.04 3.23 3.33 3hbfA1 TRP 266 HD1 0.02 -0.03 -0.02 -0.04 7.22 7.15 3hbfA1 TRP 266 HE1 0.02 0.08 -0.10 -0.04 10.20 10.16 3hbfA1 TRP 266 HE3 -0.18 0.01 -0.31 -0.04 7.59 7.07 3hbfA1 TRP 266 HZ2 -0.05 0.13 -0.41 -0.04 7.44 7.07 3hbfA1 TRP 266 HZ3 -0.40 -0.06 -0.25 -0.04 7.13 6.39 3hbfA1 TRP 266 HH2 -0.32 0.01 -0.00 -0.04 7.19 6.84 3hbfA1 LEU 267 H 0.16 0.46 -0.11 -0.55 8.37 8.34 3hbfA1 LEU 267 HA -0.11 0.06 0.37 -0.75 4.35 3.92 3hbfA1 LEU 267 HB2 -0.48 0.03 0.11 -0.04 1.64 1.26 3hbfA1 LEU 267 HB3 -1.05 -0.06 -0.04 -0.04 1.64 0.44 3hbfA1 LEU 267 HG 0.10 0.07 -0.03 -0.04 1.64 1.74 3hbfA1 LEU 267 HD13 -0.22 -0.04 -0.10 -0.04 0.93 0.53 3hbfA1 LEU 267 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 3hbfA1 ASP 268 H 0.05 0.35 -0.38 -0.55 8.40 7.87 3hbfA1 ASP 268 HA 0.20 0.02 0.44 -0.75 4.63 4.54 3hbfA1 ASP 268 HB2 0.05 0.17 0.13 -0.04 2.71 3.02 3hbfA1 ASP 268 HB3 0.05 -0.06 0.05 -0.04 2.70 2.70 3hbfA1 GLN 269 H -0.09 0.36 -0.43 -0.55 8.47 7.76 3hbfA1 GLN 269 HA -0.14 0.05 0.56 -0.75 4.36 4.08 3hbfA1 GLN 269 HB2 -0.28 -0.09 0.17 -0.04 2.15 1.90 3hbfA1 GLN 269 HB3 -0.17 -0.06 0.08 -0.04 2.02 1.83 3hbfA1 GLN 269 HG2 -0.47 0.68 0.17 -0.04 2.40 2.73 3hbfA1 GLN 269 HG3 -0.93 -0.05 -0.13 -0.04 2.39 1.25 3hbfA1 GLN 269 HE21 -0.19 -0.06 0.01 -0.04 6.97 6.69 3hbfA1 GLN 269 HE22 -0.61 0.04 -0.01 -0.04 7.69 7.08 3hbfA1 HIS 270 H -0.02 0.43 -0.62 -0.55 8.41 7.66 3hbfA1 HIS 270 HA -0.17 0.12 0.96 -0.75 4.63 4.78 3hbfA1 HIS 270 HB2 -0.20 0.07 0.07 -0.04 3.26 3.16 3hbfA1 HIS 270 HB3 -0.12 -0.01 0.06 -0.04 3.20 3.08 3hbfA1 HIS 270 HD2 -0.18 -0.01 0.01 -0.04 6.97 6.75 3hbfA1 HIS 270 HE1 -2.79 -0.05 -0.10 -0.04 7.75 4.77 3hbfA1 GLU 271 H 0.02 0.07 0.12 -0.55 8.60 8.27 3hbfA1 GLU 271 HA 0.02 0.10 0.52 -0.75 4.29 4.17 3hbfA1 GLU 271 HB2 0.02 -0.04 0.14 -0.04 2.09 2.17 3hbfA1 GLU 271 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.02 3hbfA1 GLU 271 HG2 0.03 -0.04 0.09 -0.04 2.34 2.38 3hbfA1 GLU 271 HG3 0.06 0.06 -0.13 -0.04 2.34 2.29 3hbfA1 ASN 272 H 0.03 0.03 0.12 -0.55 8.53 8.17 3hbfA1 ASN 272 HA 0.06 0.14 0.39 -0.75 4.76 4.59 3hbfA1 ASN 272 HB2 0.02 -0.07 0.12 -0.04 2.88 2.91 3hbfA1 ASN 272 HB3 0.03 0.10 0.01 -0.04 2.79 2.88 3hbfA1 ASN 272 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.97 3hbfA1 ASN 272 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 3hbfA1 SER 273 H 0.06 0.54 0.20 -0.55 8.46 8.71 3hbfA1 SER 273 HA 0.05 0.06 -0.30 -0.75 4.49 3.54 3hbfA1 SER 273 HB2 0.04 0.06 -0.02 -0.04 3.95 3.99 3hbfA1 SER 273 HB3 0.03 0.01 0.20 -0.04 3.93 4.14 3hbfA1 SER 274 H 0.07 0.41 -0.10 -0.55 8.46 8.29 3hbfA1 SER 274 HA 0.12 0.21 0.98 -0.75 4.49 5.04 3hbfA1 SER 274 HB2 0.13 -0.07 0.06 -0.04 3.95 4.04 3hbfA1 SER 274 HB3 0.09 0.01 -0.20 -0.04 3.93 3.79 3hbfA1 VAL 275 H 0.06 0.62 0.31 -0.55 8.24 8.68 3hbfA1 VAL 275 HA 0.13 0.34 0.76 -0.75 4.13 4.61 3hbfA1 VAL 275 HB 0.05 -0.06 -0.14 -0.04 2.12 1.93 3hbfA1 VAL 275 HG13 0.20 -0.02 -0.41 -0.04 0.97 0.71 3hbfA1 VAL 275 HG23 -0.12 0.03 -0.10 -0.04 0.95 0.71 3hbfA1 VAL 276 H 0.18 0.70 0.30 -0.55 8.24 8.86 3hbfA1 VAL 276 HA 0.02 0.15 0.78 -0.75 4.13 4.33 3hbfA1 VAL 276 HB 0.13 0.01 0.12 -0.04 2.12 2.33 3hbfA1 VAL 276 HG13 -0.09 -0.04 -0.23 -0.04 0.97 0.57 3hbfA1 VAL 276 HG23 -0.18 0.04 -0.08 -0.04 0.95 0.69 3hbfA1 TYR 277 H 0.15 0.72 0.35 -0.55 8.29 8.97 3hbfA1 TYR 277 HA 0.03 0.19 1.02 -0.75 4.56 5.05 3hbfA1 TYR 277 HB2 -0.05 0.03 -0.03 -0.04 3.06 2.97 3hbfA1 TYR 277 HB3 -0.05 0.07 0.15 -0.04 2.98 3.11 3hbfA1 TYR 277 HD2 -0.42 0.08 -0.05 -0.04 7.15 6.72 3hbfA1 TYR 277 HE2 -0.32 -0.08 -0.14 -0.04 6.85 6.26 3hbfA1 ILE 278 H -0.28 0.69 0.40 -0.55 8.25 8.50 3hbfA1 ILE 278 HA -0.45 0.29 1.20 -0.75 4.18 4.47 3hbfA1 ILE 278 HB -0.56 -0.07 0.12 -0.04 1.89 1.34 3hbfA1 ILE 278 HG12 -0.46 -0.01 -0.16 -0.04 1.49 0.81 3hbfA1 ILE 278 HG13 -0.24 -0.04 -0.62 -0.04 1.21 0.27 3hbfA1 ILE 278 HG23 -1.05 -0.01 -0.20 -0.04 0.93 -0.37 3hbfA1 ILE 278 HD13 -0.60 0.01 -0.20 -0.04 0.88 0.04 3hbfA1 SER 279 H -0.56 0.76 0.29 -0.55 8.46 8.40 3hbfA1 SER 279 HA -0.27 0.25 0.58 -0.75 4.49 4.29 3hbfA1 SER 279 HB2 -0.33 0.12 0.02 -0.04 3.95 3.71 3hbfA1 SER 279 HB3 -0.07 -0.02 0.02 -0.04 3.93 3.81 3hbfA1 PHE 280 H -0.14 0.38 0.10 -0.55 8.34 8.12 3hbfA1 PHE 280 HA -0.09 0.01 0.85 -0.75 4.62 4.64 3hbfA1 PHE 280 HB2 -0.16 0.17 0.03 -0.04 3.15 3.15 3hbfA1 PHE 280 HB3 -0.23 -0.08 0.15 -0.04 3.06 2.86 3hbfA1 PHE 280 HD2 0.16 0.00 -0.16 -0.04 7.28 7.24 3hbfA1 PHE 280 HE2 0.01 0.05 -0.20 -0.04 7.38 7.19 3hbfA1 PHE 280 HZ -0.13 0.02 -0.17 -0.04 7.32 7.00 3hbfA1 GLY 281 H -0.15 0.13 -0.31 -0.55 8.43 7.55 3hbfA1 GLY 281 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.75 3hbfA1 GLY 281 HA3 -0.52 0.06 0.76 -0.51 4.01 3.80 3hbfA1 SER 282 H 0.19 0.02 0.16 -0.55 8.46 8.29 3hbfA1 SER 282 HA 0.56 0.20 0.41 -0.75 4.49 4.90 3hbfA1 SER 282 HB2 0.27 0.11 0.09 -0.04 3.95 4.38 3hbfA1 SER 282 HB3 0.43 -0.02 0.10 -0.04 3.93 4.39 3hbfA1 VAL 283 H 0.11 -0.14 -0.19 -0.55 8.24 7.47 3hbfA1 VAL 283 HA 0.08 0.36 1.10 -0.75 4.13 4.91 3hbfA1 VAL 283 HB 0.05 0.05 -0.06 -0.04 2.12 2.11 3hbfA1 VAL 283 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.85 3hbfA1 VAL 283 HG23 0.20 -0.06 0.03 -0.04 0.95 1.09 3hbfA1 VAL 284 H 0.04 -0.12 0.07 -0.55 8.24 7.68 3hbfA1 VAL 284 HA -0.12 -0.02 0.29 -0.75 4.13 3.54 3hbfA1 VAL 284 HB -0.27 0.20 0.10 -0.04 2.12 2.10 3hbfA1 VAL 284 HG13 -1.28 0.01 -0.15 -0.04 0.97 -0.49 3hbfA1 VAL 284 HG23 0.11 -0.06 0.11 -0.04 0.95 1.07 3hbfA1 THR 285 H -0.22 0.13 0.05 -0.55 8.28 7.69 3hbfA1 THR 285 HA -0.18 0.16 0.76 -0.75 4.39 4.37 3hbfA1 THR 285 HB -0.15 0.07 0.09 -0.04 4.32 4.29 3hbfA1 THR 285 HG23 -0.14 0.05 -0.12 -0.04 1.22 0.96 3hbfA1 PRO 286 HA -0.01 0.05 0.42 -0.51 4.44 4.40 3hbfA1 PRO 286 HB2 0.03 -0.01 -0.07 -0.04 2.28 2.19 3hbfA1 PRO 286 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 3hbfA1 PRO 286 HG2 -0.19 0.05 -0.04 -0.04 2.03 1.81 3hbfA1 PRO 286 HG3 -0.65 0.02 -0.01 -0.04 2.03 1.35 3hbfA1 PRO 286 HD2 0.07 0.13 0.09 -0.04 3.68 3.94 3hbfA1 PRO 286 HD3 -0.07 0.15 -0.02 -0.04 3.65 3.66 3hbfA1 PRO 287 HA -0.00 0.20 0.53 -0.51 4.44 4.66 3hbfA1 PRO 287 HB2 -0.07 -0.04 0.09 -0.04 2.28 2.22 3hbfA1 PRO 287 HB3 0.04 0.09 0.18 -0.04 2.02 2.29 3hbfA1 PRO 287 HG2 -0.55 -0.20 0.13 -0.04 2.03 1.38 3hbfA1 PRO 287 HG3 -0.15 0.12 0.12 -0.04 2.03 2.08 3hbfA1 PRO 287 HD2 0.00 0.06 0.25 -0.04 3.68 3.94 3hbfA1 PRO 287 HD3 0.10 0.18 0.24 -0.04 3.65 4.13 3hbfA1 PRO 288 HA 0.04 0.15 0.43 -0.51 4.44 4.56 3hbfA1 PRO 288 HB2 0.09 -0.04 0.12 -0.04 2.28 2.41 3hbfA1 PRO 288 HB3 0.05 0.11 0.11 -0.04 2.02 2.25 3hbfA1 PRO 288 HG2 0.05 0.05 0.12 -0.04 2.03 2.22 3hbfA1 PRO 288 HG3 0.04 0.12 0.15 -0.04 2.03 2.31 3hbfA1 PRO 288 HD2 0.09 0.06 0.23 -0.04 3.68 4.02 3hbfA1 PRO 288 HD3 0.03 0.18 0.28 -0.04 3.65 4.11 3hbfA1 HIS 289 H 0.16 0.13 -0.18 -0.55 8.41 7.97 3hbfA1 HIS 289 HA 0.02 0.08 0.40 -0.75 4.63 4.39 3hbfA1 HIS 289 HB2 0.02 0.02 0.08 -0.04 3.26 3.34 3hbfA1 HIS 289 HB3 0.02 0.02 0.09 -0.04 3.20 3.28 3hbfA1 HIS 289 HD2 0.01 0.03 -0.13 -0.04 6.97 6.82 3hbfA1 HIS 289 HE1 0.02 0.03 0.03 -0.04 7.75 7.78 3hbfA1 GLU 290 H -0.41 0.41 -0.26 -0.55 8.60 7.79 3hbfA1 GLU 290 HA -0.07 0.22 0.68 -0.75 4.29 4.37 3hbfA1 GLU 290 HB2 -0.25 0.08 0.15 -0.04 2.09 2.04 3hbfA1 GLU 290 HB3 -0.09 -0.02 -0.02 -0.04 1.99 1.82 3hbfA1 GLU 290 HG2 -0.09 0.16 0.23 -0.04 2.34 2.61 3hbfA1 GLU 290 HG3 -0.24 -0.01 0.04 -0.04 2.34 2.09 3hbfA1 LEU 291 H 0.00 0.52 -0.11 -0.55 8.37 8.24 3hbfA1 LEU 291 HA 0.29 0.00 0.33 -0.75 4.35 4.22 3hbfA1 LEU 291 HB2 0.09 0.14 0.12 -0.04 1.64 1.95 3hbfA1 LEU 291 HB3 0.17 0.01 -0.06 -0.04 1.64 1.72 3hbfA1 LEU 291 HG 0.13 0.08 -0.28 -0.04 1.64 1.53 3hbfA1 LEU 291 HD13 0.23 -0.00 -0.10 -0.04 0.93 1.02 3hbfA1 LEU 291 HD23 0.59 -0.03 -0.07 -0.04 0.89 1.33 3hbfA1 THR 292 H 0.04 0.59 -0.13 -0.55 8.28 8.23 3hbfA1 THR 292 HA -0.04 0.05 0.43 -0.75 4.39 4.07 3hbfA1 THR 292 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 3hbfA1 THR 292 HG23 0.02 0.16 0.04 -0.04 1.22 1.40 3hbfA1 ALA 293 H 0.03 0.32 -0.43 -0.55 8.40 7.77 3hbfA1 ALA 293 HA 0.03 0.01 0.38 -0.75 4.34 4.01 3hbfA1 ALA 293 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 3hbfA1 LEU 294 H 0.02 0.56 -0.26 -0.55 8.37 8.14 3hbfA1 LEU 294 HA -0.07 0.03 0.41 -0.75 4.35 3.97 3hbfA1 LEU 294 HB2 -0.08 -0.04 -0.04 -0.04 1.64 1.44 3hbfA1 LEU 294 HB3 -0.03 0.10 0.06 -0.04 1.64 1.73 3hbfA1 LEU 294 HG -0.75 0.03 -0.30 -0.04 1.64 0.58 3hbfA1 LEU 294 HD13 -0.26 -0.01 -0.08 -0.04 0.93 0.54 3hbfA1 LEU 294 HD23 -0.66 -0.01 -0.13 -0.04 0.89 0.04 3hbfA1 ALA 295 H 0.04 0.71 -0.07 -0.55 8.40 8.53 3hbfA1 ALA 295 HA -0.02 0.02 0.33 -0.75 4.34 3.91 3hbfA1 ALA 295 HB3 -0.58 0.00 0.10 -0.04 1.41 0.89 3hbfA1 GLU 296 H 0.00 0.76 -0.10 -0.55 8.60 8.72 3hbfA1 GLU 296 HA 0.12 0.04 0.24 -0.75 4.29 3.94 3hbfA1 GLU 296 HB2 0.04 0.02 0.04 -0.04 2.09 2.15 3hbfA1 GLU 296 HB3 0.05 -0.03 -0.02 -0.04 1.99 1.95 3hbfA1 GLU 296 HG2 0.06 -0.03 -0.01 -0.04 2.34 2.33 3hbfA1 GLU 296 HG3 0.02 0.13 0.10 -0.04 2.34 2.55 3hbfA1 SER 297 H 0.03 0.25 -0.68 -0.55 8.46 7.50 3hbfA1 SER 297 HA 0.05 0.04 0.51 -0.75 4.49 4.34 3hbfA1 SER 297 HB2 -0.00 0.06 0.11 -0.04 3.95 4.07 3hbfA1 SER 297 HB3 0.04 -0.08 0.00 -0.04 3.93 3.85 3hbfA1 LEU 298 H 0.03 0.62 -0.12 -0.55 8.37 8.35 3hbfA1 LEU 298 HA 0.09 0.01 0.40 -0.75 4.35 4.09 3hbfA1 LEU 298 HB2 0.06 0.11 0.19 -0.04 1.64 1.96 3hbfA1 LEU 298 HB3 -0.24 0.03 -0.07 -0.04 1.64 1.32 3hbfA1 LEU 298 HG -0.25 0.12 -0.03 -0.04 1.64 1.45 3hbfA1 LEU 298 HD13 -0.89 -0.04 -0.16 -0.04 0.93 -0.20 3hbfA1 LEU 298 HD23 -0.18 -0.00 -0.11 -0.04 0.89 0.55 3hbfA1 GLU 299 H 0.25 0.50 -0.05 -0.55 8.60 8.76 3hbfA1 GLU 299 HA 0.18 0.09 0.36 -0.75 4.29 4.17 3hbfA1 GLU 299 HB2 0.13 0.00 0.13 -0.04 2.09 2.32 3hbfA1 GLU 299 HB3 0.20 -0.03 0.01 -0.04 1.99 2.13 3hbfA1 GLU 299 HG2 0.39 0.31 -0.05 -0.04 2.34 2.95 3hbfA1 GLU 299 HG3 0.18 0.06 -0.13 -0.04 2.34 2.41 3hbfA1 GLU 300 H 0.10 0.28 -0.99 -0.55 8.60 7.44 3hbfA1 GLU 300 HA 0.05 0.12 0.81 -0.75 4.29 4.51 3hbfA1 GLU 300 HB2 0.07 0.34 -0.13 -0.04 2.09 2.32 3hbfA1 GLU 300 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 3hbfA1 GLU 300 HG2 0.03 -0.05 -0.07 -0.04 2.34 2.21 3hbfA1 GLU 300 HG3 0.04 -0.03 0.08 -0.04 2.34 2.39 3hbfA1 CYS 301 H 0.06 0.46 0.25 -0.55 8.50 8.72 3hbfA1 CYS 301 HA -0.09 0.12 0.74 -0.75 4.58 4.60 3hbfA1 CYS 301 HB2 0.11 0.09 0.18 -0.04 2.97 3.30 3hbfA1 CYS 301 HB3 -0.37 -0.01 0.12 -0.04 2.97 2.68 3hbfA1 GLY 302 H 0.04 0.14 -0.07 -0.55 8.43 7.99 3hbfA1 GLY 302 HA2 0.07 -0.00 0.22 -0.51 4.01 3.79 3hbfA1 GLY 302 HA3 -0.04 0.04 0.31 -0.51 4.01 3.81 3hbfA1 PHE 303 H 0.09 -0.04 -0.28 -0.55 8.34 7.56 3hbfA1 PHE 303 HA 0.11 0.15 0.52 -0.75 4.62 4.65 3hbfA1 PHE 303 HB2 0.13 -0.16 0.05 -0.04 3.15 3.12 3hbfA1 PHE 303 HB3 0.13 0.18 0.05 -0.04 3.06 3.38 3hbfA1 PHE 303 HD2 0.06 0.05 0.02 -0.04 7.28 7.37 3hbfA1 PHE 303 HE2 0.04 -0.03 -0.04 -0.04 7.38 7.30 3hbfA1 PHE 303 HZ 0.03 -0.07 -0.11 -0.04 7.32 7.14 3hbfA1 PRO 304 HA 0.28 0.36 0.63 -0.51 4.44 5.19 3hbfA1 PRO 304 HB2 0.10 -0.11 -0.02 -0.04 2.28 2.21 3hbfA1 PRO 304 HB3 0.17 0.07 0.13 -0.04 2.02 2.34 3hbfA1 PRO 304 HG2 0.23 -0.04 0.05 -0.04 2.03 2.23 3hbfA1 PRO 304 HG3 0.20 0.06 0.11 -0.04 2.03 2.36 3hbfA1 PRO 304 HD2 0.28 0.38 0.28 -0.04 3.68 4.58 3hbfA1 PRO 304 HD3 0.24 0.16 0.33 -0.04 3.65 4.34 3hbfA1 PHE 305 H -0.02 0.44 0.41 -0.55 8.34 8.62 3hbfA1 PHE 305 HA 0.14 0.12 0.73 -0.75 4.62 4.85 3hbfA1 PHE 305 HB2 0.08 -0.01 0.01 -0.04 3.15 3.18 3hbfA1 PHE 305 HB3 0.14 0.13 -0.37 -0.04 3.06 2.91 3hbfA1 PHE 305 HD2 0.20 0.15 -0.35 -0.04 7.28 7.24 3hbfA1 PHE 305 HE2 0.21 -0.02 -0.25 -0.04 7.38 7.28 3hbfA1 PHE 305 HZ -0.03 -0.02 -0.20 -0.04 7.32 7.03 3hbfA1 ILE 306 H 0.27 0.71 0.34 -0.55 8.25 9.02 3hbfA1 ILE 306 HA -0.15 0.14 0.91 -0.75 4.18 4.33 3hbfA1 ILE 306 HB 0.21 -0.02 0.12 -0.04 1.89 2.16 3hbfA1 ILE 306 HG12 -0.60 0.04 0.00 -0.04 1.49 0.88 3hbfA1 ILE 306 HG13 -0.02 0.05 -0.32 -0.04 1.21 0.88 3hbfA1 ILE 306 HG23 0.06 -0.04 -0.19 -0.04 0.93 0.71 3hbfA1 ILE 306 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.76 3hbfA1 TRP 307 H 0.32 0.76 0.28 -0.55 7.97 8.78 3hbfA1 TRP 307 HA 0.00 0.17 1.10 -0.75 4.62 5.14 3hbfA1 TRP 307 HB2 0.25 0.03 -0.15 -0.04 3.23 3.32 3hbfA1 TRP 307 HB3 0.22 -0.03 0.13 -0.04 3.23 3.51 3hbfA1 TRP 307 HD1 0.06 0.20 -0.63 -0.04 7.22 6.81 3hbfA1 TRP 307 HE1 0.32 -0.03 -0.17 -0.04 10.20 10.28 3hbfA1 TRP 307 HE3 -0.06 0.05 -0.16 -0.04 7.59 7.38 3hbfA1 TRP 307 HZ2 0.36 -0.03 -0.10 -0.04 7.44 7.63 3hbfA1 TRP 307 HZ3 -0.35 -0.01 -0.14 -0.04 7.13 6.59 3hbfA1 TRP 307 HH2 -0.09 0.07 -0.03 -0.04 7.19 7.10 3hbfA1 SER 308 H 0.16 0.76 0.27 -0.55 8.46 9.11 3hbfA1 SER 308 HA 0.15 0.07 0.51 -0.75 4.49 4.47 3hbfA1 SER 308 HB2 0.09 -0.09 0.02 -0.04 3.95 3.93 3hbfA1 SER 308 HB3 -0.02 -0.00 0.31 -0.04 3.93 4.17 3hbfA1 PHE 309 H 0.18 0.73 0.30 -0.55 8.34 8.99 3hbfA1 PHE 309 HA 0.05 0.06 0.78 -0.75 4.62 4.76 3hbfA1 PHE 309 HB2 -0.68 0.00 -0.13 -0.04 3.15 2.30 3hbfA1 PHE 309 HB3 -0.23 0.00 -0.08 -0.04 3.06 2.71 3hbfA1 PHE 309 HD2 -0.58 0.03 -0.36 -0.04 7.28 6.33 3hbfA1 PHE 309 HE2 -0.09 -0.07 -0.35 -0.04 7.38 6.83 3hbfA1 PHE 309 HZ -0.12 0.01 -0.20 -0.04 7.32 6.98 3hbfA1 ARG 310 H -0.51 0.16 0.11 -0.55 8.46 7.67 3hbfA1 ARG 310 HA 0.01 0.14 0.80 -0.75 4.34 4.53 3hbfA1 ARG 310 HB2 -0.08 0.02 0.05 -0.04 1.90 1.85 3hbfA1 ARG 310 HB3 -0.15 0.01 0.05 -0.04 1.80 1.66 3hbfA1 ARG 310 HG2 0.04 0.02 -0.10 -0.04 1.67 1.59 3hbfA1 ARG 310 HG3 0.02 -0.09 0.04 -0.04 1.67 1.60 3hbfA1 ARG 310 HD2 0.24 0.02 0.04 -0.04 3.22 3.48 3hbfA1 ARG 310 HD3 0.20 0.11 0.03 -0.04 3.22 3.52 3hbfA1 GLY 311 H 0.02 0.18 0.16 -0.55 8.43 8.24 3hbfA1 GLY 311 HA2 0.01 -0.00 0.29 -0.51 4.01 3.80 3hbfA1 GLY 311 HA3 -0.03 0.21 0.83 -0.51 4.01 4.51 3hbfA1 ASP 312 H 0.08 0.16 0.09 -0.55 8.40 8.19 3hbfA1 ASP 312 HA 0.07 0.22 0.69 -0.75 4.63 4.85 3hbfA1 ASP 312 HB2 0.04 0.04 0.11 -0.04 2.71 2.86 3hbfA1 ASP 312 HB3 0.04 -0.05 0.17 -0.04 2.70 2.82 3hbfA1 PRO 313 HA -0.45 0.08 0.35 -0.51 4.44 3.90 3hbfA1 PRO 313 HB2 -0.30 0.03 -0.07 -0.04 2.28 1.90 3hbfA1 PRO 313 HB3 -0.58 0.09 -0.02 -0.04 2.02 1.47 3hbfA1 PRO 313 HG2 -0.09 -0.09 0.09 -0.04 2.03 1.91 3hbfA1 PRO 313 HG3 -0.11 0.14 0.02 -0.04 2.03 2.04 3hbfA1 PRO 313 HD2 0.01 0.05 0.27 -0.04 3.68 3.97 3hbfA1 PRO 313 HD3 0.08 0.41 0.16 -0.04 3.65 4.26 3hbfA1 LYS 314 H -0.05 0.16 -0.12 -0.55 8.42 7.86 3hbfA1 LYS 314 HA -0.04 0.07 0.38 -0.75 4.32 3.98 3hbfA1 LYS 314 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 3hbfA1 LYS 314 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.80 3hbfA1 LYS 314 HG2 -0.01 -0.11 -0.07 -0.04 1.46 1.23 3hbfA1 LYS 314 HG3 -0.00 0.07 -0.30 -0.04 1.46 1.18 3hbfA1 LYS 314 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 3hbfA1 LYS 314 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 3hbfA1 LYS 314 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 3hbfA1 LYS 314 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3hbfA1 GLU 315 H -0.01 0.11 -0.74 -0.55 8.60 7.41 3hbfA1 GLU 315 HA 0.00 0.22 0.91 -0.75 4.29 4.66 3hbfA1 GLU 315 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 3hbfA1 GLU 315 HB3 0.02 0.00 0.02 -0.04 1.99 1.99 3hbfA1 GLU 315 HG2 0.01 -0.13 -0.15 -0.04 2.34 2.03 3hbfA1 GLU 315 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.28 3hbfA1 LYS 316 H 0.02 0.37 0.16 -0.55 8.42 8.41 3hbfA1 LYS 316 HA 0.05 0.14 0.76 -0.75 4.32 4.51 3hbfA1 LYS 316 HB2 0.36 -0.01 -0.09 -0.04 1.87 2.08 3hbfA1 LYS 316 HB3 0.24 -0.02 0.03 -0.04 1.79 2.01 3hbfA1 LYS 316 HG2 0.08 0.00 -0.05 -0.04 1.46 1.45 3hbfA1 LYS 316 HG3 0.13 0.01 -0.01 -0.04 1.46 1.55 3hbfA1 LYS 316 HD2 0.17 0.04 -0.09 -0.04 1.69 1.76 3hbfA1 LYS 316 HD3 0.04 0.04 -0.01 -0.04 1.68 1.70 3hbfA1 LYS 316 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 3hbfA1 LYS 316 HE3 0.03 -0.25 0.08 -0.04 2.99 2.81 3hbfA1 LEU 317 H -0.13 0.43 -0.04 -0.55 8.37 8.08 3hbfA1 LEU 317 HA -0.18 0.14 0.79 -0.75 4.35 4.35 3hbfA1 LEU 317 HB2 -0.24 0.11 0.02 -0.04 1.64 1.48 3hbfA1 LEU 317 HB3 -0.48 -0.01 0.02 -0.04 1.64 1.12 3hbfA1 LEU 317 HG -0.95 -0.10 -0.08 -0.04 1.64 0.46 3hbfA1 LEU 317 HD13 -1.00 -0.01 -0.11 -0.04 0.93 -0.23 3hbfA1 LEU 317 HD23 -0.61 0.04 -0.22 -0.04 0.89 0.05 3hbfA1 PRO 318 HA -0.00 0.04 0.35 -0.51 4.44 4.31 3hbfA1 PRO 318 HB2 0.06 -0.00 -0.06 -0.04 2.28 2.23 3hbfA1 PRO 318 HB3 0.02 0.05 0.06 -0.04 2.02 2.12 3hbfA1 PRO 318 HG2 -0.09 0.05 0.06 -0.04 2.03 2.01 3hbfA1 PRO 318 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 3hbfA1 PRO 318 HD2 -0.44 0.07 0.10 -0.04 3.68 3.37 3hbfA1 PRO 318 HD3 -0.19 0.14 0.11 -0.04 3.65 3.67 3hbfA1 LYS 319 H 0.03 0.10 0.14 -0.55 8.42 8.14 3hbfA1 LYS 319 HA 0.03 0.09 0.49 -0.75 4.32 4.17 3hbfA1 LYS 319 HB2 0.03 -0.00 0.14 -0.04 1.87 1.99 3hbfA1 LYS 319 HB3 0.02 0.01 0.06 -0.04 1.79 1.84 3hbfA1 LYS 319 HG2 0.02 -0.03 0.11 -0.04 1.46 1.52 3hbfA1 LYS 319 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 3hbfA1 LYS 319 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 3hbfA1 LYS 319 HD3 0.01 0.06 0.04 -0.04 1.68 1.76 3hbfA1 LYS 319 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 3hbfA1 LYS 319 HE3 0.01 0.05 0.04 -0.04 2.99 3.05 3hbfA1 GLY 320 H 0.04 0.14 0.20 -0.55 8.43 8.26 3hbfA1 GLY 320 HA2 0.03 -0.04 0.35 -0.51 4.01 3.84 3hbfA1 GLY 320 HA3 0.04 0.20 0.50 -0.51 4.01 4.25 3hbfA1 PHE 321 H 0.18 0.51 -0.45 -0.55 8.34 8.03 3hbfA1 PHE 321 HA 0.03 0.10 0.22 -0.75 4.62 4.22 3hbfA1 PHE 321 HB2 -0.01 0.06 -0.07 -0.04 3.15 3.09 3hbfA1 PHE 321 HB3 -0.06 -0.03 -0.04 -0.04 3.06 2.89 3hbfA1 PHE 321 HD2 -0.04 -0.01 -0.17 -0.04 7.28 7.02 3hbfA1 PHE 321 HE2 0.06 0.07 -0.10 -0.04 7.38 7.37 3hbfA1 PHE 321 HZ 0.08 0.03 -0.09 -0.04 7.32 7.30 3hbfA1 LEU 322 H 0.07 0.00 -0.20 -0.55 8.37 7.70 3hbfA1 LEU 322 HA -0.16 0.12 0.26 -0.75 4.35 3.82 3hbfA1 LEU 322 HB2 -0.03 -0.03 -0.00 -0.04 1.64 1.53 3hbfA1 LEU 322 HB3 -0.06 0.07 -0.01 -0.04 1.64 1.60 3hbfA1 LEU 322 HG 0.01 0.03 -0.09 -0.04 1.64 1.55 3hbfA1 LEU 322 HD13 0.03 0.04 -0.02 -0.04 0.93 0.94 3hbfA1 LEU 322 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 3hbfA1 GLU 323 H -0.03 0.02 -0.23 -0.55 8.60 7.82 3hbfA1 GLU 323 HA -0.04 0.09 0.42 -0.75 4.29 4.01 3hbfA1 GLU 323 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 3hbfA1 GLU 323 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 3hbfA1 GLU 323 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 3hbfA1 GLU 323 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 3hbfA1 ARG 324 H -0.04 0.56 -0.18 -0.55 8.46 8.24 3hbfA1 ARG 324 HA -0.01 0.03 0.45 -0.75 4.34 4.06 3hbfA1 ARG 324 HB2 0.01 0.05 0.08 -0.04 1.90 2.00 3hbfA1 ARG 324 HB3 -0.02 0.04 0.03 -0.04 1.80 1.80 3hbfA1 ARG 324 HG2 0.03 0.03 -0.02 -0.04 1.67 1.67 3hbfA1 ARG 324 HG3 0.02 -0.04 0.07 -0.04 1.67 1.68 3hbfA1 ARG 324 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 3hbfA1 ARG 324 HD3 0.05 -0.04 -0.03 -0.04 3.22 3.15 3hbfA1 THR 325 H -0.19 0.40 -0.34 -0.55 8.28 7.60 3hbfA1 THR 325 HA -0.04 0.19 0.95 -0.75 4.39 4.73 3hbfA1 THR 325 HB -0.02 -0.08 0.10 -0.04 4.32 4.28 3hbfA1 THR 325 HG23 -0.18 -0.00 -0.13 -0.04 1.22 0.86 3hbfA1 LYS 326 H -0.07 0.31 -0.25 -0.55 8.42 7.86 3hbfA1 LYS 326 HA -0.09 0.09 0.39 -0.75 4.32 3.95 3hbfA1 LYS 326 HB2 -0.02 -0.06 0.13 -0.04 1.87 1.87 3hbfA1 LYS 326 HB3 -0.05 0.02 0.19 -0.04 1.79 1.91 3hbfA1 LYS 326 HG2 -0.02 0.24 0.10 -0.04 1.46 1.74 3hbfA1 LYS 326 HG3 -0.00 -0.03 -0.12 -0.04 1.46 1.27 3hbfA1 LYS 326 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.60 3hbfA1 LYS 326 HD3 -0.02 -0.08 0.08 -0.04 1.68 1.63 3hbfA1 LYS 326 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 3hbfA1 LYS 326 HE3 -0.00 -0.08 0.02 -0.04 2.99 2.89 3hbfA1 THR 327 H 0.00 -0.00 -0.45 -0.55 8.28 7.28 3hbfA1 THR 327 HA 0.13 0.22 0.91 -0.75 4.39 4.90 3hbfA1 THR 327 HB 0.04 -0.06 -0.04 -0.04 4.32 4.22 3hbfA1 THR 327 HG23 0.04 0.00 -0.14 -0.04 1.22 1.08 3hbfA1 LYS 328 H 0.02 0.03 -0.10 -0.55 8.42 7.81 3hbfA1 LYS 328 HA 0.16 0.13 0.56 -0.75 4.32 4.42 3hbfA1 LYS 328 HB2 0.09 -0.06 0.06 -0.04 1.87 1.92 3hbfA1 LYS 328 HB3 0.08 -0.01 0.06 -0.04 1.79 1.88 3hbfA1 LYS 328 HG2 0.25 -0.06 -0.15 -0.04 1.46 1.46 3hbfA1 LYS 328 HG3 0.24 0.04 -0.12 -0.04 1.46 1.57 3hbfA1 LYS 328 HD2 0.10 -0.08 -0.05 -0.04 1.69 1.62 3hbfA1 LYS 328 HD3 0.15 0.15 -0.22 -0.04 1.68 1.72 3hbfA1 LYS 328 HE2 0.20 -0.06 -0.01 -0.04 2.99 3.08 3hbfA1 LYS 328 HE3 0.14 -0.01 0.02 -0.04 2.99 3.10 3hbfA1 GLY 329 H -0.23 0.52 0.02 -0.55 8.43 8.19 3hbfA1 GLY 329 HA2 -0.63 0.15 0.68 -0.51 4.01 3.70 3hbfA1 GLY 329 HA3 -1.95 -0.06 0.32 -0.51 4.01 1.81 3hbfA1 LYS 330 H -0.84 0.49 0.37 -0.55 8.42 7.89 3hbfA1 LYS 330 HA -0.42 0.22 0.91 -0.75 4.32 4.28 3hbfA1 LYS 330 HB2 -0.69 -0.09 0.09 -0.04 1.87 1.14 3hbfA1 LYS 330 HB3 -0.43 -0.06 -0.05 -0.04 1.79 1.22 3hbfA1 LYS 330 HG2 -0.76 0.10 -0.08 -0.04 1.46 0.68 3hbfA1 LYS 330 HG3 -2.20 0.05 -0.24 -0.04 1.46 -0.97 3hbfA1 LYS 330 HD2 -1.25 0.07 -0.08 -0.04 1.69 0.39 3hbfA1 LYS 330 HD3 -0.82 -0.10 -0.08 -0.04 1.68 0.63 3hbfA1 LYS 330 HE2 -0.13 -0.14 -0.34 -0.04 2.99 2.34 3hbfA1 LYS 330 HE3 -0.27 -0.11 -0.10 -0.04 2.99 2.46 3hbfA1 ILE 331 H -0.18 0.27 0.09 -0.55 8.25 7.88 3hbfA1 ILE 331 HA 0.04 0.25 1.02 -0.75 4.18 4.74 3hbfA1 ILE 331 HB -0.12 -0.04 0.11 -0.04 1.89 1.80 3hbfA1 ILE 331 HG12 0.27 0.06 -0.14 -0.04 1.49 1.64 3hbfA1 ILE 331 HG13 0.12 0.01 -0.44 -0.04 1.21 0.86 3hbfA1 ILE 331 HG23 -0.31 -0.00 -0.12 -0.04 0.93 0.46 3hbfA1 ILE 331 HD13 0.13 -0.01 -0.16 -0.04 0.88 0.80 3hbfA1 VAL 332 H 0.01 0.48 0.18 -0.55 8.24 8.36 3hbfA1 VAL 332 HA -0.23 0.20 1.02 -0.75 4.13 4.36 3hbfA1 VAL 332 HB 0.00 -0.02 0.09 -0.04 2.12 2.16 3hbfA1 VAL 332 HG13 -0.31 -0.01 -0.18 -0.04 0.97 0.43 3hbfA1 VAL 332 HG23 0.04 -0.02 -0.24 -0.04 0.95 0.69 3hbfA1 ALA 333 H 0.02 0.12 0.22 -0.55 8.40 8.21 3hbfA1 ALA 333 HA 0.15 0.42 0.69 -0.75 4.34 4.85 3hbfA1 ALA 333 HB3 0.15 -0.01 0.15 -0.04 1.41 1.65 3hbfA1 TRP 334 H 0.30 0.16 -0.01 -0.55 7.97 7.87 3hbfA1 TRP 334 HA 0.09 0.11 0.49 -0.75 4.62 4.56 3hbfA1 TRP 334 HB2 0.07 0.10 -0.26 -0.04 3.23 3.10 3hbfA1 TRP 334 HB3 0.08 -0.05 -0.07 -0.04 3.23 3.15 3hbfA1 TRP 334 HD1 0.05 -0.03 -0.15 -0.04 7.22 7.04 3hbfA1 TRP 334 HE1 0.04 -0.02 -0.01 -0.04 10.20 10.18 3hbfA1 TRP 334 HE3 0.06 0.27 0.14 -0.04 7.59 8.01 3hbfA1 TRP 334 HZ2 0.06 -0.04 0.01 -0.04 7.44 7.42 3hbfA1 TRP 334 HZ3 0.05 0.08 0.04 -0.04 7.13 7.26 3hbfA1 TRP 334 HH2 0.07 -0.15 0.00 -0.04 7.19 7.07 3hbfA1 ALA 335 H -0.75 0.21 0.14 -0.55 8.40 7.45 3hbfA1 ALA 335 HA 0.02 0.20 0.85 -0.75 4.34 4.66 3hbfA1 ALA 335 HB3 -0.03 0.03 -0.16 -0.04 1.41 1.20 3hbfA1 PRO 336 HA -0.05 0.11 0.56 -0.51 4.44 4.55 3hbfA1 PRO 336 HB2 -0.04 -0.02 0.17 -0.04 2.28 2.35 3hbfA1 PRO 336 HB3 0.00 0.32 0.14 -0.04 2.02 2.45 3hbfA1 PRO 336 HG2 -0.08 0.03 0.05 -0.04 2.03 1.99 3hbfA1 PRO 336 HG3 -0.01 -0.04 0.10 -0.04 2.03 2.04 3hbfA1 PRO 336 HD2 -0.04 0.09 0.15 -0.04 3.68 3.85 3hbfA1 PRO 336 HD3 0.02 0.14 0.22 -0.04 3.65 4.00 3hbfA1 GLN 337 H -0.23 0.56 -0.01 -0.55 8.47 8.24 3hbfA1 GLN 337 HA -0.47 0.07 0.21 -0.75 4.36 3.42 3hbfA1 GLN 337 HB2 -0.18 0.02 0.04 -0.04 2.15 1.99 3hbfA1 GLN 337 HB3 -0.15 -0.04 0.08 -0.04 2.02 1.87 3hbfA1 GLN 337 HG2 -0.17 0.05 -0.31 -0.04 2.40 1.92 3hbfA1 GLN 337 HG3 -0.26 0.05 -0.07 -0.04 2.39 2.07 3hbfA1 GLN 337 HE21 0.19 -0.16 -0.05 -0.04 6.97 6.91 3hbfA1 GLN 337 HE22 0.01 0.07 -0.10 -0.04 7.69 7.63 3hbfA1 VAL 338 H -0.09 0.09 -0.13 -0.55 8.24 7.55 3hbfA1 VAL 338 HA -0.10 0.08 0.28 -0.75 4.13 3.63 3hbfA1 VAL 338 HB -0.04 0.13 0.01 -0.04 2.12 2.19 3hbfA1 VAL 338 HG13 -0.02 -0.02 0.03 -0.04 0.97 0.92 3hbfA1 VAL 338 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 3hbfA1 GLU 339 H -0.08 0.04 -0.25 -0.55 8.60 7.77 3hbfA1 GLU 339 HA -0.04 0.15 0.38 -0.75 4.29 4.02 3hbfA1 GLU 339 HB2 -0.04 -0.05 0.09 -0.04 2.09 2.04 3hbfA1 GLU 339 HB3 -0.01 -0.00 -0.10 -0.04 1.99 1.83 3hbfA1 GLU 339 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.25 3hbfA1 GLU 339 HG3 -0.01 0.07 -0.01 -0.04 2.34 2.36 3hbfA1 ILE 340 H -0.20 0.43 -0.14 -0.55 8.25 7.79 3hbfA1 ILE 340 HA -0.13 -0.01 0.31 -0.75 4.18 3.59 3hbfA1 ILE 340 HB -0.68 0.05 0.07 -0.04 1.89 1.28 3hbfA1 ILE 340 HG12 -0.26 0.45 -0.20 -0.04 1.49 1.44 3hbfA1 ILE 340 HG13 -0.50 -0.15 -0.32 -0.04 1.21 0.20 3hbfA1 ILE 340 HG23 -0.62 0.01 -0.21 -0.04 0.93 0.06 3hbfA1 ILE 340 HD13 -0.15 -0.02 -0.15 -0.04 0.88 0.51 3hbfA1 LEU 341 H -0.29 0.55 -0.12 -0.55 8.37 7.95 3hbfA1 LEU 341 HA -0.18 0.06 0.31 -0.75 4.35 3.79 3hbfA1 LEU 341 HB2 -0.18 0.08 -0.00 -0.04 1.64 1.50 3hbfA1 LEU 341 HB3 -0.14 0.02 -0.03 -0.04 1.64 1.45 3hbfA1 LEU 341 HG -0.53 -0.04 -0.04 -0.04 1.64 0.98 3hbfA1 LEU 341 HD13 -0.37 -0.06 -0.21 -0.04 0.93 0.24 3hbfA1 LEU 341 HD23 -0.55 0.01 -0.09 -0.04 0.89 0.22 3hbfA1 LYS 342 H -0.07 0.18 -0.48 -0.55 8.42 7.49 3hbfA1 LYS 342 HA -0.01 0.24 0.70 -0.75 4.32 4.49 3hbfA1 LYS 342 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.86 3hbfA1 LYS 342 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.76 3hbfA1 LYS 342 HG2 0.01 0.11 -0.12 -0.04 1.46 1.42 3hbfA1 LYS 342 HG3 -0.03 0.05 -0.05 -0.04 1.46 1.38 3hbfA1 LYS 342 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 3hbfA1 LYS 342 HD3 0.02 -0.04 -0.10 -0.04 1.68 1.52 3hbfA1 LYS 342 HE2 -0.02 -0.04 -0.20 -0.04 2.99 2.69 3hbfA1 LYS 342 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 3hbfA1 HIS 343 H 0.05 0.38 -0.34 -0.55 8.41 7.95 3hbfA1 HIS 343 HA -0.03 -0.01 0.59 -0.75 4.63 4.43 3hbfA1 HIS 343 HB2 -0.05 0.05 0.14 -0.04 3.26 3.36 3hbfA1 HIS 343 HB3 -0.04 0.06 0.16 -0.04 3.20 3.33 3hbfA1 HIS 343 HD2 -0.00 -0.08 -0.03 -0.04 6.97 6.81 3hbfA1 HIS 343 HE1 0.01 0.24 -0.18 -0.04 7.75 7.78 3hbfA1 SER 344 H -0.26 0.10 0.19 -0.55 8.46 7.95 3hbfA1 SER 344 HA 0.02 0.23 0.35 -0.75 4.49 4.34 3hbfA1 SER 344 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 3hbfA1 SER 344 HB3 -0.06 0.05 0.15 -0.04 3.93 4.03 3hbfA1 SER 345 H 0.82 0.02 -0.43 -0.55 8.46 8.32 3hbfA1 SER 345 HA 0.11 0.10 0.63 -0.75 4.49 4.58 3hbfA1 SER 345 HB2 -0.06 -0.12 -0.02 -0.04 3.95 3.71 3hbfA1 SER 345 HB3 0.04 -0.06 0.03 -0.04 3.93 3.90 3hbfA1 VAL 346 H 0.11 0.49 -0.22 -0.55 8.24 8.07 3hbfA1 VAL 346 HA 0.05 0.06 0.68 -0.75 4.13 4.16 3hbfA1 VAL 346 HB 0.02 0.26 0.09 -0.04 2.12 2.45 3hbfA1 VAL 346 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 3hbfA1 VAL 346 HG23 -0.03 -0.06 -0.13 -0.04 0.95 0.68 3hbfA1 GLY 347 H 0.04 0.50 0.17 -0.55 8.43 8.59 3hbfA1 GLY 347 HA2 0.03 0.17 0.78 -0.51 4.01 4.48 3hbfA1 GLY 347 HA3 0.01 0.14 0.10 -0.51 4.01 3.75 3hbfA1 VAL 348 H 0.04 0.26 0.13 -0.55 8.24 8.12 3hbfA1 VAL 348 HA 0.05 0.31 0.45 -0.75 4.13 4.18 3hbfA1 VAL 348 HB -0.06 0.20 -0.40 -0.04 2.12 1.82 3hbfA1 VAL 348 HG13 -0.12 -0.04 -0.23 -0.04 0.97 0.54 3hbfA1 VAL 348 HG23 -0.03 -0.03 -0.20 -0.04 0.95 0.65 3hbfA1 PHE 349 H 0.14 0.56 0.19 -0.55 8.34 8.68 3hbfA1 PHE 349 HA -0.00 0.24 1.01 -0.75 4.62 5.11 3hbfA1 PHE 349 HB2 0.07 0.07 -0.11 -0.04 3.15 3.13 3hbfA1 PHE 349 HB3 0.01 0.10 0.11 -0.04 3.06 3.23 3hbfA1 PHE 349 HD2 -0.06 0.20 -0.08 -0.04 7.28 7.30 3hbfA1 PHE 349 HE2 -0.15 -0.00 -0.11 -0.04 7.38 7.08 3hbfA1 PHE 349 HZ 0.06 -0.20 -0.05 -0.04 7.32 7.09 3hbfA1 LEU 350 H 0.01 0.72 0.29 -0.55 8.37 8.84 3hbfA1 LEU 350 HA -0.18 0.17 0.79 -0.75 4.35 4.37 3hbfA1 LEU 350 HB2 -0.17 0.03 -0.00 -0.04 1.64 1.46 3hbfA1 LEU 350 HB3 -0.32 -0.04 0.19 -0.04 1.64 1.43 3hbfA1 LEU 350 HG -0.28 -0.08 -0.27 -0.04 1.64 0.97 3hbfA1 LEU 350 HD13 -0.00 0.04 -0.14 -0.04 0.93 0.79 3hbfA1 LEU 350 HD23 -0.18 -0.01 -0.12 -0.04 0.89 0.54 3hbfA1 THR 351 H -0.32 0.78 0.40 -0.55 8.28 8.59 3hbfA1 THR 351 HA -0.40 0.46 1.04 -0.75 4.39 4.73 3hbfA1 THR 351 HB -2.46 0.13 -0.23 -0.04 4.32 1.72 3hbfA1 THR 351 HG23 -0.43 0.07 -0.10 -0.04 1.22 0.72 3hbfA1 HIS 352 H 0.50 0.13 0.23 -0.55 8.41 8.73 3hbfA1 HIS 352 HA 0.27 0.37 0.63 -0.75 4.63 5.16 3hbfA1 HIS 352 HB2 0.44 -0.05 0.19 -0.04 3.26 3.80 3hbfA1 HIS 352 HB3 0.50 0.08 0.14 -0.04 3.20 3.88 3hbfA1 HIS 352 HD2 0.02 -0.04 0.03 -0.04 6.97 6.93 3hbfA1 HIS 352 HE1 0.11 0.00 -0.01 -0.04 7.75 7.81 3hbfA1 SER 353 H -0.06 0.05 -0.15 -0.55 8.46 7.76 3hbfA1 SER 353 HA -0.10 0.11 0.17 -0.75 4.49 3.92 3hbfA1 SER 353 HB2 -0.03 0.24 -0.08 -0.04 3.95 4.05 3hbfA1 SER 353 HB3 0.02 -0.06 0.09 -0.04 3.93 3.94 3hbfA1 GLY 354 H -0.75 -0.00 -0.07 -0.55 8.43 7.06 3hbfA1 GLY 354 HA2 -0.17 0.09 0.50 -0.51 4.01 3.92 3hbfA1 GLY 354 HA3 -0.15 -0.03 0.31 -0.51 4.01 3.63 3hbfA1 TRP 355 H 0.24 0.11 0.19 -0.55 7.97 7.96 3hbfA1 TRP 355 HA 0.03 0.18 0.35 -0.75 4.62 4.43 3hbfA1 TRP 355 HB2 -0.00 -0.07 0.22 -0.04 3.23 3.33 3hbfA1 TRP 355 HB3 -0.06 0.07 0.21 -0.04 3.23 3.41 3hbfA1 TRP 355 HD1 -0.07 0.27 0.02 -0.04 7.22 7.39 3hbfA1 TRP 355 HE1 -0.02 0.66 0.00 -0.04 10.20 10.80 3hbfA1 TRP 355 HE3 0.14 0.01 0.03 -0.04 7.59 7.73 3hbfA1 TRP 355 HZ2 0.01 0.05 0.03 -0.04 7.44 7.48 3hbfA1 TRP 355 HZ3 0.12 0.09 -0.00 -0.04 7.13 7.30 3hbfA1 TRP 355 HH2 0.03 0.10 -0.01 -0.04 7.19 7.26 3hbfA1 ASN 356 H 0.14 0.07 -0.03 -0.55 8.53 8.16 3hbfA1 ASN 356 HA -0.09 0.13 0.44 -0.75 4.76 4.48 3hbfA1 ASN 356 HB2 0.11 -0.08 0.06 -0.04 2.88 2.92 3hbfA1 ASN 356 HB3 0.07 0.08 0.03 -0.04 2.79 2.93 3hbfA1 ASN 356 HD21 0.16 0.10 0.07 -0.04 7.03 7.32 3hbfA1 ASN 356 HD22 0.14 -0.01 0.04 -0.04 7.74 7.87 3hbfA1 SER 357 H 0.10 -0.01 -0.36 -0.55 8.46 7.64 3hbfA1 SER 357 HA 0.13 0.10 0.38 -0.75 4.49 4.35 3hbfA1 SER 357 HB2 0.18 -0.00 0.03 -0.04 3.95 4.11 3hbfA1 SER 357 HB3 0.51 0.12 -0.02 -0.04 3.93 4.49 3hbfA1 VAL 358 H -0.07 0.34 -0.27 -0.55 8.24 7.69 3hbfA1 VAL 358 HA -0.01 0.11 0.40 -0.75 4.13 3.87 3hbfA1 VAL 358 HB -0.45 0.04 0.13 -0.04 2.12 1.80 3hbfA1 VAL 358 HG13 -0.20 0.01 -0.14 -0.04 0.97 0.60 3hbfA1 VAL 358 HG23 0.04 0.03 -0.14 -0.04 0.95 0.84 3hbfA1 LEU 359 H -0.48 0.47 -0.07 -0.55 8.37 7.74 3hbfA1 LEU 359 HA -0.25 0.10 0.43 -0.75 4.35 3.88 3hbfA1 LEU 359 HB2 -0.31 0.03 0.13 -0.04 1.64 1.45 3hbfA1 LEU 359 HB3 -0.17 -0.05 -0.02 -0.04 1.64 1.35 3hbfA1 LEU 359 HG -1.53 0.04 0.03 -0.04 1.64 0.14 3hbfA1 LEU 359 HD13 -0.09 0.01 -0.03 -0.04 0.93 0.78 3hbfA1 LEU 359 HD23 -0.15 0.01 -0.03 -0.04 0.89 0.68 3hbfA1 GLU 360 H -0.08 0.44 -0.17 -0.55 8.60 8.24 3hbfA1 GLU 360 HA -0.06 0.06 0.42 -0.75 4.29 3.97 3hbfA1 GLU 360 HB2 -0.02 0.02 0.05 -0.04 2.09 2.09 3hbfA1 GLU 360 HB3 -0.06 0.02 -0.02 -0.04 1.99 1.89 3hbfA1 GLU 360 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.27 3hbfA1 GLU 360 HG3 -0.03 0.13 0.09 -0.04 2.34 2.49 3hbfA1 CYS 361 H 0.01 0.32 -0.37 -0.55 8.50 7.91 3hbfA1 CYS 361 HA -0.01 0.09 0.44 -0.75 4.58 4.35 3hbfA1 CYS 361 HB2 0.32 -0.02 0.09 -0.04 2.97 3.32 3hbfA1 CYS 361 HB3 0.13 0.08 0.11 -0.04 2.97 3.25 3hbfA1 ILE 362 H -0.03 0.30 -0.17 -0.55 8.25 7.80 3hbfA1 ILE 362 HA 0.02 0.10 0.42 -0.75 4.18 3.97 3hbfA1 ILE 362 HB -0.03 0.00 0.14 -0.04 1.89 1.97 3hbfA1 ILE 362 HG12 0.02 0.04 0.02 -0.04 1.49 1.53 3hbfA1 ILE 362 HG13 -0.04 0.18 0.06 -0.04 1.21 1.36 3hbfA1 ILE 362 HG23 0.06 0.00 -0.20 -0.04 0.93 0.75 3hbfA1 ILE 362 HD13 0.00 -0.05 -0.07 -0.04 0.88 0.73 3hbfA1 VAL 363 H -0.04 0.32 -0.27 -0.55 8.24 7.69 3hbfA1 VAL 363 HA -0.00 0.04 0.42 -0.75 4.13 3.84 3hbfA1 VAL 363 HB -0.06 0.02 0.07 -0.04 2.12 2.10 3hbfA1 VAL 363 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 3hbfA1 VAL 363 HG23 -0.22 -0.02 -0.05 -0.04 0.95 0.62 3hbfA1 GLY 364 H -0.01 0.20 -0.40 -0.55 8.43 7.68 3hbfA1 GLY 364 HA2 0.01 -0.02 0.35 -0.51 4.01 3.83 3hbfA1 GLY 364 HA3 -0.02 0.02 0.05 -0.51 4.01 3.55 3hbfA1 GLY 365 H 0.02 0.26 -0.40 -0.55 8.43 7.76 3hbfA1 GLY 365 HA2 0.03 -0.02 0.17 -0.51 4.01 3.68 3hbfA1 GLY 365 HA3 0.02 0.03 0.40 -0.51 4.01 3.95 3hbfA1 VAL 366 H 0.04 0.24 -0.01 -0.55 8.24 7.96 3hbfA1 VAL 366 HA 0.04 0.32 0.96 -0.75 4.13 4.69 3hbfA1 VAL 366 HB 0.05 -0.18 -0.02 -0.04 2.12 1.93 3hbfA1 VAL 366 HG13 0.09 0.05 -0.43 -0.04 0.97 0.64 3hbfA1 VAL 366 HG23 0.02 0.06 -0.25 -0.04 0.95 0.74 3hbfA1 PRO 367 HA 0.03 0.19 0.46 -0.51 4.44 4.61 3hbfA1 PRO 367 HB2 0.01 -0.03 0.05 -0.04 2.28 2.27 3hbfA1 PRO 367 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 3hbfA1 PRO 367 HG2 0.01 0.17 0.19 -0.04 2.03 2.36 3hbfA1 PRO 367 HG3 0.02 -0.04 0.06 -0.04 2.03 2.03 3hbfA1 PRO 367 HD2 0.03 0.27 0.15 -0.04 3.68 4.09 3hbfA1 PRO 367 HD3 0.03 0.24 0.28 -0.04 3.65 4.15 3hbfA1 MET 368 H 0.01 0.41 0.45 -0.55 8.47 8.79 3hbfA1 MET 368 HA 0.02 0.24 1.23 -0.75 4.52 5.25 3hbfA1 MET 368 HB2 -0.02 -0.00 0.06 -0.04 2.15 2.15 3hbfA1 MET 368 HB3 -0.11 -0.11 -0.09 -0.04 2.03 1.68 3hbfA1 MET 368 HG2 -0.09 -0.03 -0.01 -0.04 2.63 2.46 3hbfA1 MET 368 HG3 0.13 0.25 -0.22 -0.04 2.56 2.69 3hbfA1 MET 368 HE3 0.03 0.04 -0.07 -0.04 2.10 2.06 3hbfA1 ILE 369 H -0.12 0.75 0.38 -0.55 8.25 8.71 3hbfA1 ILE 369 HA -0.05 0.23 0.85 -0.75 4.18 4.46 3hbfA1 ILE 369 HB -0.09 -0.09 0.07 -0.04 1.89 1.74 3hbfA1 ILE 369 HG12 -0.04 0.08 -0.12 -0.04 1.49 1.36 3hbfA1 ILE 369 HG13 -0.05 0.01 -0.35 -0.04 1.21 0.78 3hbfA1 ILE 369 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 3hbfA1 ILE 369 HD13 -0.07 -0.01 -0.29 -0.04 0.88 0.47 3hbfA1 SER 370 H -0.04 0.74 0.32 -0.55 8.46 8.93 3hbfA1 SER 370 HA -0.05 0.28 1.06 -0.75 4.49 5.02 3hbfA1 SER 370 HB2 -0.05 -0.01 -0.22 -0.04 3.95 3.63 3hbfA1 SER 370 HB3 -0.03 -0.01 -0.06 -0.04 3.93 3.79 3hbfA1 ARG 371 H 0.07 0.56 0.11 -0.55 8.46 8.64 3hbfA1 ARG 371 HA -0.11 0.11 0.67 -0.75 4.34 4.26 3hbfA1 ARG 371 HB2 -0.01 -0.01 -0.23 -0.04 1.90 1.61 3hbfA1 ARG 371 HB3 0.05 -0.03 0.07 -0.04 1.80 1.85 3hbfA1 ARG 371 HG2 -0.20 0.01 -0.27 -0.04 1.67 1.17 3hbfA1 ARG 371 HG3 -0.23 -0.11 -0.13 -0.04 1.67 1.16 3hbfA1 ARG 371 HD2 -1.23 -0.14 -0.12 -0.04 3.22 1.69 3hbfA1 ARG 371 HD3 -0.58 0.26 -0.29 -0.04 3.22 2.57 3hbfA1 PRO 372 HA 0.08 0.11 0.57 -0.51 4.44 4.69 3hbfA1 PRO 372 HB2 0.00 -0.12 -0.29 -0.04 2.28 1.84 3hbfA1 PRO 372 HB3 0.00 0.15 -0.26 -0.04 2.02 1.87 3hbfA1 PRO 372 HG2 -0.07 0.10 0.00 -0.04 2.03 2.02 3hbfA1 PRO 372 HG3 -0.02 0.04 -0.03 -0.04 2.03 1.98 3hbfA1 PRO 372 HD2 -0.09 0.14 0.07 -0.04 3.68 3.76 3hbfA1 PRO 372 HD3 -0.03 0.07 -0.19 -0.04 3.65 3.46 3hbfA1 PHE 373 H 0.24 -0.05 0.24 -0.55 8.34 8.22 3hbfA1 PHE 373 HA 0.08 0.33 1.04 -0.75 4.62 5.32 3hbfA1 PHE 373 HB2 0.22 -0.13 0.19 -0.04 3.15 3.39 3hbfA1 PHE 373 HB3 0.29 -0.02 0.03 -0.04 3.06 3.32 3hbfA1 PHE 373 HD2 0.08 -0.06 0.06 -0.04 7.28 7.31 3hbfA1 PHE 373 HE2 -0.31 -0.02 0.01 -0.04 7.38 7.02 3hbfA1 PHE 373 HZ -0.65 -0.04 -0.02 -0.04 7.32 6.56 3hbfA1 PHE 374 H 0.02 0.06 0.24 -0.55 8.34 8.11 3hbfA1 PHE 374 HA 0.09 0.28 0.63 -0.75 4.62 4.86 3hbfA1 PHE 374 HB2 0.05 -0.07 0.21 -0.04 3.15 3.30 3hbfA1 PHE 374 HB3 0.11 0.19 -0.23 -0.04 3.06 3.09 3hbfA1 PHE 374 HD2 0.08 -0.00 -0.06 -0.04 7.28 7.26 3hbfA1 PHE 374 HE2 0.06 -0.01 0.00 -0.04 7.38 7.39 3hbfA1 PHE 374 HZ 0.12 -0.04 0.00 -0.04 7.32 7.36 3hbfA1 GLY 375 H 0.35 0.21 0.20 -0.55 8.43 8.64 3hbfA1 GLY 375 HA2 0.16 0.15 0.44 -0.51 4.01 4.25 3hbfA1 GLY 375 HA3 0.05 -0.03 0.48 -0.51 4.01 4.00 3hbfA1 ASP 376 H 0.05 0.11 0.28 -0.55 8.40 8.29 3hbfA1 ASP 376 HA 0.08 0.20 0.71 -0.75 4.63 4.87 3hbfA1 ASP 376 HB2 0.05 -0.00 0.18 -0.04 2.71 2.90 3hbfA1 ASP 376 HB3 0.19 0.06 0.12 -0.04 2.70 3.03 3hbfA1 GLN 377 H -0.04 0.43 -0.04 -0.55 8.47 8.27 3hbfA1 GLN 377 HA 0.01 0.13 0.39 -0.75 4.36 4.14 3hbfA1 GLN 377 HB2 -0.04 0.09 0.20 -0.04 2.15 2.37 3hbfA1 GLN 377 HB3 -0.01 0.13 0.11 -0.04 2.02 2.21 3hbfA1 GLN 377 HG2 -0.28 0.19 -0.21 -0.04 2.40 2.05 3hbfA1 GLN 377 HG3 -0.19 -0.16 0.01 -0.04 2.39 2.00 3hbfA1 GLN 377 HE21 -1.02 -0.01 0.03 -0.04 6.97 5.94 3hbfA1 GLN 377 HE22 -0.37 -0.10 0.04 -0.04 7.69 7.22 3hbfA1 GLY 378 H 0.05 0.18 -0.30 -0.55 8.43 7.81 3hbfA1 GLY 378 HA2 0.04 0.07 0.38 -0.51 4.01 3.99 3hbfA1 GLY 378 HA3 0.05 0.22 0.22 -0.51 4.01 3.99 3hbfA1 LEU 379 H 0.09 0.11 -0.23 -0.55 8.37 7.79 3hbfA1 LEU 379 HA 0.21 0.10 0.43 -0.75 4.35 4.33 3hbfA1 LEU 379 HB2 0.06 0.09 0.10 -0.04 1.64 1.85 3hbfA1 LEU 379 HB3 0.10 -0.04 0.03 -0.04 1.64 1.69 3hbfA1 LEU 379 HG 0.32 -0.06 -0.07 -0.04 1.64 1.80 3hbfA1 LEU 379 HD13 0.06 0.03 -0.07 -0.04 0.93 0.90 3hbfA1 LEU 379 HD23 -0.19 -0.01 -0.15 -0.04 0.89 0.49 3hbfA1 ASN 380 H 0.19 0.44 -0.19 -0.55 8.53 8.43 3hbfA1 ASN 380 HA 0.46 0.00 0.48 -0.75 4.76 4.94 3hbfA1 ASN 380 HB2 0.17 0.19 0.14 -0.04 2.88 3.34 3hbfA1 ASN 380 HB3 0.34 -0.04 0.04 -0.04 2.79 3.08 3hbfA1 ASN 380 HD21 0.22 -0.28 -0.00 -0.04 7.03 6.92 3hbfA1 ASN 380 HD22 0.17 0.57 0.09 -0.04 7.74 8.53 3hbfA1 THR 381 H 0.11 0.45 -0.28 -0.55 8.28 8.01 3hbfA1 THR 381 HA 0.04 0.03 0.40 -0.75 4.39 4.10 3hbfA1 THR 381 HB 0.04 0.19 0.16 -0.04 4.32 4.68 3hbfA1 THR 381 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.02 3hbfA1 ILE 382 H 0.10 0.47 -0.06 -0.55 8.25 8.21 3hbfA1 ILE 382 HA -0.01 0.02 0.43 -0.75 4.18 3.87 3hbfA1 ILE 382 HB 0.24 0.10 0.11 -0.04 1.89 2.30 3hbfA1 ILE 382 HG12 0.05 -0.03 0.02 -0.04 1.49 1.48 3hbfA1 ILE 382 HG13 0.09 0.19 0.09 -0.04 1.21 1.54 3hbfA1 ILE 382 HG23 -0.07 0.01 -0.06 -0.04 0.93 0.77 3hbfA1 ILE 382 HD13 0.13 -0.00 -0.05 -0.04 0.88 0.91 3hbfA1 LEU 383 H 0.12 0.36 -0.39 -0.55 8.37 7.92 3hbfA1 LEU 383 HA -0.27 0.07 0.40 -0.75 4.35 3.79 3hbfA1 LEU 383 HB2 0.12 0.11 0.15 -0.04 1.64 1.97 3hbfA1 LEU 383 HB3 0.07 0.15 0.15 -0.04 1.64 1.98 3hbfA1 LEU 383 HG -0.59 -0.11 -0.00 -0.04 1.64 0.90 3hbfA1 LEU 383 HD13 0.19 -0.01 -0.07 -0.04 0.93 0.99 3hbfA1 LEU 383 HD23 0.04 0.01 0.02 -0.04 0.89 0.91 3hbfA1 THR 384 H 0.03 0.47 -0.17 -0.55 8.28 8.06 3hbfA1 THR 384 HA 0.00 0.06 0.52 -0.75 4.39 4.21 3hbfA1 THR 384 HB 0.00 -0.01 -0.12 -0.04 4.32 4.15 3hbfA1 THR 384 HG23 0.05 0.03 -0.03 -0.04 1.22 1.22 3hbfA1 GLU 385 H -0.03 0.53 -0.17 -0.55 8.60 8.39 3hbfA1 GLU 385 HA -0.03 0.45 0.87 -0.75 4.29 4.83 3hbfA1 GLU 385 HB2 -0.02 -0.09 -0.03 -0.04 2.09 1.91 3hbfA1 GLU 385 HB3 -0.03 -0.05 0.16 -0.04 1.99 2.03 3hbfA1 GLU 385 HG2 -0.03 0.05 -0.20 -0.04 2.34 2.12 3hbfA1 GLU 385 HG3 -0.02 0.10 0.19 -0.04 2.34 2.57 3hbfA1 SER 386 H -0.09 0.40 0.18 -0.55 8.46 8.40 3hbfA1 SER 386 HA -0.07 0.16 0.68 -0.75 4.49 4.51 3hbfA1 SER 386 HB2 -0.17 0.09 0.12 -0.04 3.95 3.95 3hbfA1 SER 386 HB3 -0.10 -0.02 0.09 -0.04 3.93 3.86 3hbfA1 VAL 387 H -0.17 0.15 -0.06 -0.55 8.24 7.61 3hbfA1 VAL 387 HA -0.15 0.23 1.02 -0.75 4.13 4.47 3hbfA1 VAL 387 HB -0.23 0.05 0.29 -0.04 2.12 2.19 3hbfA1 VAL 387 HG13 -0.08 0.00 -0.00 -0.04 0.97 0.84 3hbfA1 VAL 387 HG23 -0.77 -0.00 -0.03 -0.04 0.95 0.11 3hbfA1 LEU 388 H -0.07 0.62 0.24 -0.55 8.37 8.61 3hbfA1 LEU 388 HA -0.04 0.14 0.63 -0.75 4.35 4.33 3hbfA1 LEU 388 HB2 -0.01 -0.08 0.11 -0.04 1.64 1.62 3hbfA1 LEU 388 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 3hbfA1 LEU 388 HG -0.00 0.04 0.04 -0.04 1.64 1.67 3hbfA1 LEU 388 HD13 0.06 -0.05 -0.06 -0.04 0.93 0.84 3hbfA1 LEU 388 HD23 0.00 0.03 0.02 -0.04 0.89 0.89 3hbfA1 GLU 389 H -0.05 -0.07 -0.41 -0.55 8.60 7.53 3hbfA1 GLU 389 HA -0.03 0.20 0.45 -0.75 4.29 4.16 3hbfA1 GLU 389 HB2 -0.02 0.11 -0.09 -0.04 2.09 2.04 3hbfA1 GLU 389 HB3 -0.02 -0.08 0.15 -0.04 1.99 2.00 3hbfA1 GLU 389 HG2 -0.04 0.31 -0.13 -0.04 2.34 2.43 3hbfA1 GLU 389 HG3 -0.05 0.02 -0.71 -0.04 2.34 1.56 3hbfA1 ILE 390 H -0.01 0.42 0.11 -0.55 8.25 8.23 3hbfA1 ILE 390 HA 0.00 0.24 0.88 -0.75 4.18 4.56 3hbfA1 ILE 390 HB 0.02 0.00 0.13 -0.04 1.89 2.00 3hbfA1 ILE 390 HG12 0.00 -0.02 -0.01 -0.04 1.49 1.42 3hbfA1 ILE 390 HG13 0.01 -0.05 -0.21 -0.04 1.21 0.91 3hbfA1 ILE 390 HG23 0.02 0.04 -0.20 -0.04 0.93 0.75 3hbfA1 ILE 390 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 3hbfA1 GLY 391 H -0.01 0.40 0.07 -0.55 8.43 8.35 3hbfA1 GLY 391 HA2 -0.01 0.18 0.56 -0.51 4.01 4.23 3hbfA1 GLY 391 HA3 -0.01 -0.10 0.29 -0.51 4.01 3.68 3hbfA1 VAL 392 H -0.03 0.60 0.32 -0.55 8.24 8.59 3hbfA1 VAL 392 HA -0.02 0.13 0.91 -0.75 4.13 4.40 3hbfA1 VAL 392 HB -0.02 0.04 0.10 -0.04 2.12 2.21 3hbfA1 VAL 392 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 3hbfA1 VAL 392 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 3hbfA1 GLY 393 H -0.02 0.12 0.15 -0.55 8.43 8.13 3hbfA1 GLY 393 HA2 -0.03 0.21 0.91 -0.51 4.01 4.59 3hbfA1 GLY 393 HA3 -0.02 -0.00 0.34 -0.51 4.01 3.81 3hbfA1 VAL 394 H -0.04 0.31 0.22 -0.55 8.24 8.18 3hbfA1 VAL 394 HA -0.02 0.16 0.75 -0.75 4.13 4.27 3hbfA1 VAL 394 HB -0.03 -0.00 -0.02 -0.04 2.12 2.03 3hbfA1 VAL 394 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.74 3hbfA1 VAL 394 HG23 -0.06 -0.01 -0.16 -0.04 0.95 0.68 3hbfA1 ASP 395 H -0.01 0.13 0.17 -0.55 8.40 8.14 3hbfA1 ASP 395 HA -0.01 0.04 0.37 -0.75 4.63 4.27 3hbfA1 ASP 395 HB2 -0.01 -0.07 0.13 -0.04 2.71 2.71 3hbfA1 ASP 395 HB3 -0.01 0.03 0.02 -0.04 2.70 2.71 3hbfA1 ASN 396 H -0.01 0.14 0.18 -0.55 8.53 8.29 3hbfA1 ASN 396 HA -0.01 0.03 0.34 -0.75 4.76 4.37 3hbfA1 ASN 396 HB2 -0.01 0.11 -0.05 -0.04 2.88 2.89 3hbfA1 ASN 396 HB3 -0.01 0.02 0.15 -0.04 2.79 2.91 3hbfA1 ASN 396 HD21 -0.00 0.02 -0.10 -0.04 7.03 6.90 3hbfA1 ASN 396 HD22 -0.00 0.04 -0.24 -0.04 7.74 7.50 3hbfA1 GLY 397 H -0.03 0.52 -0.43 -0.55 8.43 7.94 3hbfA1 GLY 397 HA2 -0.07 -0.01 0.31 -0.51 4.01 3.72 3hbfA1 GLY 397 HA3 -0.06 0.01 0.37 -0.51 4.01 3.82 3hbfA1 VAL 398 H -0.05 0.43 -0.30 -0.55 8.24 7.77 3hbfA1 VAL 398 HA -0.13 0.18 0.87 -0.75 4.13 4.30 3hbfA1 VAL 398 HB 0.00 -0.06 -0.02 -0.04 2.12 2.00 3hbfA1 VAL 398 HG13 -0.02 0.08 -0.18 -0.04 0.97 0.80 3hbfA1 VAL 398 HG23 0.00 -0.02 -0.19 -0.04 0.95 0.70 3hbfA1 LEU 399 H -0.09 0.15 0.07 -0.55 8.37 7.96 3hbfA1 LEU 399 HA -0.04 0.11 0.69 -0.75 4.35 4.36 3hbfA1 LEU 399 HB2 -0.07 -0.06 0.16 -0.04 1.64 1.62 3hbfA1 LEU 399 HB3 -0.03 0.05 -0.08 -0.04 1.64 1.54 3hbfA1 LEU 399 HG -0.12 0.00 -0.11 -0.04 1.64 1.38 3hbfA1 LEU 399 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.72 3hbfA1 LEU 399 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.71 3hbfA1 THR 400 H -0.01 0.18 0.21 -0.55 8.28 8.12 3hbfA1 THR 400 HA 0.03 0.29 0.83 -0.75 4.39 4.79 3hbfA1 THR 400 HB 0.02 0.01 0.12 -0.04 4.32 4.43 3hbfA1 THR 400 HG23 0.03 0.06 -0.24 -0.04 1.22 1.03 3hbfA1 LYS 401 H 0.02 0.24 0.13 -0.55 8.42 8.26 3hbfA1 LYS 401 HA 0.02 0.19 0.38 -0.75 4.32 4.15 3hbfA1 LYS 401 HB2 0.03 0.05 0.14 -0.04 1.87 2.04 3hbfA1 LYS 401 HB3 0.02 -0.05 0.09 -0.04 1.79 1.81 3hbfA1 LYS 401 HG2 0.03 -0.00 -0.12 -0.04 1.46 1.32 3hbfA1 LYS 401 HG3 0.03 0.06 0.03 -0.04 1.46 1.53 3hbfA1 LYS 401 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.61 3hbfA1 LYS 401 HD3 0.03 0.08 -0.06 -0.04 1.68 1.69 3hbfA1 LYS 401 HE2 0.03 0.06 -0.13 -0.04 2.99 2.92 3hbfA1 LYS 401 HE3 0.03 -0.09 0.01 -0.04 2.99 2.90 3hbfA1 GLU 402 H 0.02 0.02 -0.30 -0.55 8.60 7.80 3hbfA1 GLU 402 HA 0.02 0.16 0.43 -0.75 4.29 4.14 3hbfA1 GLU 402 HB2 0.01 -0.07 0.05 -0.04 2.09 2.04 3hbfA1 GLU 402 HB3 0.01 0.07 -0.03 -0.04 1.99 1.99 3hbfA1 GLU 402 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 3hbfA1 GLU 402 HG3 0.01 0.07 -0.01 -0.04 2.34 2.37 3hbfA1 SER 403 H 0.01 0.02 -0.06 -0.55 8.46 7.88 3hbfA1 SER 403 HA 0.00 0.06 0.49 -0.75 4.49 4.29 3hbfA1 SER 403 HB2 -0.01 -0.11 0.17 -0.04 3.95 3.95 3hbfA1 SER 403 HB3 -0.00 0.03 0.15 -0.04 3.93 4.07 3hbfA1 ILE 404 H 0.00 0.71 -0.14 -0.55 8.25 8.27 3hbfA1 ILE 404 HA -0.01 0.02 0.34 -0.75 4.18 3.77 3hbfA1 ILE 404 HB 0.00 0.09 0.05 -0.04 1.89 2.00 3hbfA1 ILE 404 HG12 -0.03 -0.02 -0.09 -0.04 1.49 1.31 3hbfA1 ILE 404 HG13 -0.01 -0.08 -0.05 -0.04 1.21 1.03 3hbfA1 ILE 404 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.67 3hbfA1 ILE 404 HD13 -0.03 0.01 -0.36 -0.04 0.88 0.45 3hbfA1 LYS 405 H 0.02 0.54 -0.05 -0.55 8.42 8.38 3hbfA1 LYS 405 HA 0.08 0.05 0.39 -0.75 4.32 4.08 3hbfA1 LYS 405 HB2 0.03 0.04 0.16 -0.04 1.87 2.06 3hbfA1 LYS 405 HB3 0.05 -0.01 0.05 -0.04 1.79 1.84 3hbfA1 LYS 405 HG2 0.06 -0.03 0.06 -0.04 1.46 1.52 3hbfA1 LYS 405 HG3 0.04 0.29 0.19 -0.04 1.46 1.94 3hbfA1 LYS 405 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.61 3hbfA1 LYS 405 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 3hbfA1 LYS 405 HE2 0.05 0.05 0.01 -0.04 2.99 3.06 3hbfA1 LYS 405 HE3 0.04 -0.07 -0.01 -0.04 2.99 2.91 3hbfA1 LYS 406 H 0.02 0.40 -0.35 -0.55 8.42 7.94 3hbfA1 LYS 406 HA 0.02 0.03 0.44 -0.75 4.32 4.06 3hbfA1 LYS 406 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 3hbfA1 LYS 406 HB3 0.01 0.08 0.20 -0.04 1.79 2.03 3hbfA1 LYS 406 HG2 0.00 0.01 -0.19 -0.04 1.46 1.25 3hbfA1 LYS 406 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 3hbfA1 LYS 406 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3hbfA1 LYS 406 HD3 0.00 -0.07 0.03 -0.04 1.68 1.60 3hbfA1 LYS 406 HE2 0.00 0.02 -0.01 -0.04 2.99 2.95 3hbfA1 LYS 406 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 3hbfA1 ALA 407 H 0.00 0.50 -0.08 -0.55 8.40 8.27 3hbfA1 ALA 407 HA -0.01 0.03 0.43 -0.75 4.34 4.03 3hbfA1 ALA 407 HB3 -0.02 0.01 0.04 -0.04 1.41 1.39 3hbfA1 LEU 408 H 0.01 0.54 -0.14 -0.55 8.37 8.23 3hbfA1 LEU 408 HA -0.09 0.06 0.38 -0.75 4.35 3.94 3hbfA1 LEU 408 HB2 0.10 0.07 0.12 -0.04 1.64 1.88 3hbfA1 LEU 408 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.57 3hbfA1 LEU 408 HG -0.03 0.06 -0.04 -0.04 1.64 1.59 3hbfA1 LEU 408 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.87 3hbfA1 LEU 408 HD23 -0.24 -0.00 -0.10 -0.04 0.89 0.50 3hbfA1 GLU 409 H 0.06 0.53 -0.11 -0.55 8.60 8.54 3hbfA1 GLU 409 HA 0.12 0.05 0.45 -0.75 4.29 4.16 3hbfA1 GLU 409 HB2 0.09 0.09 0.14 -0.04 2.09 2.37 3hbfA1 GLU 409 HB3 0.05 0.05 0.09 -0.04 1.99 2.14 3hbfA1 GLU 409 HG2 0.05 -0.04 -0.14 -0.04 2.34 2.18 3hbfA1 GLU 409 HG3 0.08 0.03 0.04 -0.04 2.34 2.45 3hbfA1 LEU 410 H 0.02 0.42 -0.25 -0.55 8.37 8.01 3hbfA1 LEU 410 HA 0.02 -0.07 0.39 -0.75 4.35 3.94 3hbfA1 LEU 410 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 3hbfA1 LEU 410 HB3 -0.00 0.14 0.11 -0.04 1.64 1.86 3hbfA1 LEU 410 HG -0.00 0.01 -0.15 -0.04 1.64 1.45 3hbfA1 LEU 410 HD13 0.00 -0.03 0.03 -0.04 0.93 0.89 3hbfA1 LEU 410 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 3hbfA1 THR 411 H -0.01 0.39 -0.26 -0.55 8.28 7.84 3hbfA1 THR 411 HA -0.01 0.06 0.69 -0.75 4.39 4.38 3hbfA1 THR 411 HB -0.03 0.06 -0.03 -0.04 4.32 4.29 3hbfA1 THR 411 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.04 3hbfA1 MET 412 H -0.01 0.53 0.00 -0.55 8.47 8.44 3hbfA1 MET 412 HA -0.01 0.27 0.93 -0.75 4.52 4.96 3hbfA1 MET 412 HB2 -0.01 0.06 0.09 -0.04 2.15 2.26 3hbfA1 MET 412 HB3 0.06 -0.00 -0.01 -0.04 2.03 2.03 3hbfA1 MET 412 HG2 -0.24 -0.10 -0.12 -0.04 2.63 2.14 3hbfA1 MET 412 HG3 -0.80 -0.08 -0.08 -0.04 2.56 1.56 3hbfA1 MET 412 HE3 -0.10 -0.02 -0.17 -0.04 2.10 1.77 3hbfA1 SER 413 H 0.06 0.38 0.14 -0.55 8.46 8.50 3hbfA1 SER 413 HA 0.06 0.27 1.03 -0.75 4.49 5.09 3hbfA1 SER 413 HB2 0.09 -0.05 0.14 -0.04 3.95 4.09 3hbfA1 SER 413 HB3 0.07 -0.07 0.23 -0.04 3.93 4.11 3hbfA1 SER 414 H 0.03 0.22 -0.10 -0.55 8.46 8.06 3hbfA1 SER 414 HA 0.02 0.22 1.02 -0.75 4.49 5.00 3hbfA1 SER 414 HB2 0.02 -0.10 0.18 -0.04 3.95 4.01 3hbfA1 SER 414 HB3 0.02 0.13 -0.07 -0.04 3.93 3.97 3hbfA1 GLU 415 H 0.01 0.17 0.19 -0.55 8.60 8.43 3hbfA1 GLU 415 HA 0.01 0.14 0.47 -0.75 4.29 4.16 3hbfA1 GLU 415 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 3hbfA1 GLU 415 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 3hbfA1 GLU 415 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.23 3hbfA1 GLU 415 HG3 0.01 0.04 0.09 -0.04 2.34 2.43 3hbfA1 LYS 416 H 0.01 0.07 -0.13 -0.55 8.42 7.81 3hbfA1 LYS 416 HA 0.00 0.03 0.42 -0.75 4.32 4.02 3hbfA1 LYS 416 HB2 0.00 -0.06 0.11 -0.04 1.87 1.88 3hbfA1 LYS 416 HB3 0.00 0.17 0.07 -0.04 1.79 2.00 3hbfA1 LYS 416 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.36 3hbfA1 LYS 416 HG3 -0.00 0.06 -0.14 -0.04 1.46 1.34 3hbfA1 LYS 416 HD2 -0.00 -0.04 0.12 -0.04 1.69 1.72 3hbfA1 LYS 416 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.64 3hbfA1 LYS 416 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 3hbfA1 LYS 416 HE3 -0.01 0.07 -0.01 -0.04 2.99 3.00 3hbfA1 GLY 417 H 0.01 0.22 -0.36 -0.55 8.43 7.75 3hbfA1 GLY 417 HA2 0.00 -0.00 0.51 -0.51 4.01 4.01 3hbfA1 GLY 417 HA3 0.01 0.23 0.30 -0.51 4.01 4.04 3hbfA1 GLY 418 H 0.01 0.23 -0.25 -0.55 8.43 7.87 3hbfA1 GLY 418 HA2 0.01 0.11 0.48 -0.51 4.01 4.10 3hbfA1 GLY 418 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 3hbfA1 ILE 419 H 0.01 0.41 0.01 -0.55 8.25 8.12 3hbfA1 ILE 419 HA 0.00 -0.00 0.47 -0.75 4.18 3.90 3hbfA1 ILE 419 HB 0.00 0.10 0.16 -0.04 1.89 2.11 3hbfA1 ILE 419 HG12 0.00 0.27 0.10 -0.04 1.49 1.82 3hbfA1 ILE 419 HG13 0.00 -0.07 0.01 -0.04 1.21 1.12 3hbfA1 ILE 419 HG23 -0.00 -0.00 0.01 -0.04 0.93 0.90 3hbfA1 ILE 419 HD13 0.00 -0.02 0.00 -0.04 0.88 0.82 3hbfA1 MET 420 H 0.00 0.58 -0.14 -0.55 8.47 8.36 3hbfA1 MET 420 HA 0.00 0.19 0.51 -0.75 4.52 4.47 3hbfA1 MET 420 HB2 0.00 0.18 0.20 -0.04 2.15 2.50 3hbfA1 MET 420 HB3 0.01 -0.08 -0.04 -0.04 2.03 1.88 3hbfA1 MET 420 HG2 -0.00 0.08 -0.07 -0.04 2.63 2.60 3hbfA1 MET 420 HG3 -0.00 0.19 0.06 -0.04 2.56 2.77 3hbfA1 MET 420 HE3 -0.00 0.00 -0.39 -0.04 2.10 1.67 3hbfA1 ARG 421 H 0.01 0.50 -0.11 -0.55 8.46 8.31 3hbfA1 ARG 421 HA 0.02 0.04 0.39 -0.75 4.34 4.03 3hbfA1 ARG 421 HB2 0.01 0.14 0.23 -0.04 1.90 2.25 3hbfA1 ARG 421 HB3 0.01 -0.02 0.17 -0.04 1.80 1.92 3hbfA1 ARG 421 HG2 0.01 -0.11 0.02 -0.04 1.67 1.56 3hbfA1 ARG 421 HG3 0.02 0.17 0.17 -0.04 1.67 1.98 3hbfA1 ARG 421 HD2 0.01 -0.09 0.07 -0.04 3.22 3.17 3hbfA1 ARG 421 HD3 0.01 -0.03 0.08 -0.04 3.22 3.24 3hbfA1 GLN 422 H 0.01 0.61 -0.12 -0.55 8.47 8.42 3hbfA1 GLN 422 HA 0.01 -0.02 0.43 -0.75 4.36 4.02 3hbfA1 GLN 422 HB2 0.01 0.19 0.30 -0.04 2.15 2.60 3hbfA1 GLN 422 HB3 0.01 -0.10 0.02 -0.04 2.02 1.91 3hbfA1 GLN 422 HG2 0.00 -0.08 0.07 -0.04 2.40 2.36 3hbfA1 GLN 422 HG3 0.01 0.18 0.10 -0.04 2.39 2.63 3hbfA1 GLN 422 HE21 0.00 -0.06 0.00 -0.04 6.97 6.88 3hbfA1 GLN 422 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 3hbfA1 LYS 423 H 0.01 0.68 -0.04 -0.55 8.42 8.52 3hbfA1 LYS 423 HA 0.01 -0.05 0.55 -0.75 4.32 4.08 3hbfA1 LYS 423 HB2 0.01 0.20 0.20 -0.04 1.87 2.24 3hbfA1 LYS 423 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 3hbfA1 LYS 423 HG2 0.00 -0.14 0.06 -0.04 1.46 1.35 3hbfA1 LYS 423 HG3 0.00 0.14 0.13 -0.04 1.46 1.69 3hbfA1 LYS 423 HD2 -0.01 0.23 0.07 -0.04 1.69 1.95 3hbfA1 LYS 423 HD3 -0.01 0.06 0.04 -0.04 1.68 1.73 3hbfA1 LYS 423 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 3hbfA1 LYS 423 HE3 -0.00 -0.06 0.00 -0.04 2.99 2.88 3hbfA1 ILE 424 H 0.02 0.70 0.01 -0.55 8.25 8.43 3hbfA1 ILE 424 HA 0.03 -0.08 0.44 -0.75 4.18 3.82 3hbfA1 ILE 424 HB 0.02 0.06 0.09 -0.04 1.89 2.02 3hbfA1 ILE 424 HG12 0.03 0.10 -0.17 -0.04 1.49 1.42 3hbfA1 ILE 424 HG13 0.03 0.04 0.04 -0.04 1.21 1.28 3hbfA1 ILE 424 HG23 0.02 0.05 -0.15 -0.04 0.93 0.82 3hbfA1 ILE 424 HD13 0.03 -0.07 0.04 -0.04 0.88 0.84 3hbfA1 VAL 425 H 0.02 0.54 -0.33 -0.55 8.24 7.92 3hbfA1 VAL 425 HA 0.03 0.07 0.51 -0.75 4.13 3.98 3hbfA1 VAL 425 HB 0.01 0.17 0.21 -0.04 2.12 2.47 3hbfA1 VAL 425 HG13 0.00 -0.04 -0.06 -0.04 0.97 0.83 3hbfA1 VAL 425 HG23 0.01 0.08 0.08 -0.04 0.95 1.08 3hbfA1 LYS 426 H 0.02 0.47 -0.08 -0.55 8.42 8.28 3hbfA1 LYS 426 HA 0.02 -0.01 0.45 -0.75 4.32 4.03 3hbfA1 LYS 426 HB2 0.03 0.21 0.24 -0.04 1.87 2.31 3hbfA1 LYS 426 HB3 0.03 -0.10 0.05 -0.04 1.79 1.72 3hbfA1 LYS 426 HG2 0.01 0.24 0.14 -0.04 1.46 1.82 3hbfA1 LYS 426 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 3hbfA1 LYS 426 HD2 0.02 -0.06 0.05 -0.04 1.69 1.66 3hbfA1 LYS 426 HD3 0.01 -0.02 0.04 -0.04 1.68 1.68 3hbfA1 LYS 426 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 3hbfA1 LYS 426 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 3hbfA1 LEU 427 H 0.05 0.61 -0.13 -0.55 8.37 8.35 3hbfA1 LEU 427 HA 0.11 -0.04 0.40 -0.75 4.35 4.07 3hbfA1 LEU 427 HB2 0.07 0.19 0.17 -0.04 1.64 2.03 3hbfA1 LEU 427 HB3 0.08 0.15 0.12 -0.04 1.64 1.94 3hbfA1 LEU 427 HG 0.26 -0.13 -0.03 -0.04 1.64 1.70 3hbfA1 LEU 427 HD13 0.13 0.00 0.05 -0.04 0.93 1.07 3hbfA1 LEU 427 HD23 0.07 0.00 -0.00 -0.04 0.89 0.92 3hbfA1 LYS 428 H 0.05 0.75 -0.09 -0.55 8.42 8.58 3hbfA1 LYS 428 HA 0.01 -0.10 0.30 -0.75 4.32 3.78 3hbfA1 LYS 428 HB2 0.06 0.34 0.21 -0.04 1.87 2.44 3hbfA1 LYS 428 HB3 0.07 0.09 0.20 -0.04 1.79 2.11 3hbfA1 LYS 428 HG2 0.34 -0.17 -0.20 -0.04 1.46 1.39 3hbfA1 LYS 428 HG3 0.17 -0.11 0.12 -0.04 1.46 1.60 3hbfA1 LYS 428 HD2 0.19 0.07 0.03 -0.04 1.69 1.94 3hbfA1 LYS 428 HD3 0.08 0.09 -0.10 -0.04 1.68 1.71 3hbfA1 LYS 428 HE2 0.03 0.03 0.03 -0.04 2.99 3.04 3hbfA1 LYS 428 HE3 0.01 -0.13 -0.06 -0.04 2.99 2.77 3hbfA1 GLU 429 H 0.06 0.55 -0.27 -0.55 8.60 8.38 3hbfA1 GLU 429 HA 0.13 -0.00 0.48 -0.75 4.29 4.14 3hbfA1 GLU 429 HB2 0.03 0.15 0.16 -0.04 2.09 2.39 3hbfA1 GLU 429 HB3 0.02 -0.11 0.06 -0.04 1.99 1.93 3hbfA1 GLU 429 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 3hbfA1 GLU 429 HG3 0.03 0.43 0.16 -0.04 2.34 2.92 3hbfA1 SER 430 H 0.04 0.53 -0.15 -0.55 8.46 8.34 3hbfA1 SER 430 HA 0.04 -0.02 0.43 -0.75 4.49 4.18 3hbfA1 SER 430 HB2 0.14 0.20 0.15 -0.04 3.95 4.40 3hbfA1 SER 430 HB3 0.18 -0.18 -0.02 -0.04 3.93 3.86 3hbfA1 ALA 431 H -0.21 0.59 -0.24 -0.55 8.40 8.00 3hbfA1 ALA 431 HA -1.14 -0.10 0.40 -0.75 4.34 2.73 3hbfA1 ALA 431 HB3 -0.58 0.06 0.07 -0.04 1.41 0.91 3hbfA1 PHE 432 H -0.00 0.63 -0.01 -0.55 8.34 8.41 3hbfA1 PHE 432 HA -0.09 0.01 0.35 -0.75 4.62 4.13 3hbfA1 PHE 432 HB2 -0.07 0.12 0.19 -0.04 3.15 3.35 3hbfA1 PHE 432 HB3 -0.05 -0.05 -0.02 -0.04 3.06 2.90 3hbfA1 PHE 432 HD2 -0.06 0.09 -0.01 -0.04 7.28 7.26 3hbfA1 PHE 432 HE2 -0.05 0.06 -0.00 -0.04 7.38 7.35 3hbfA1 PHE 432 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 3hbfA1 LYS 433 H 0.04 0.55 -0.31 -0.55 8.42 8.15 3hbfA1 LYS 433 HA 0.05 0.01 0.45 -0.75 4.32 4.07 3hbfA1 LYS 433 HB2 0.04 0.04 0.11 -0.04 1.87 2.02 3hbfA1 LYS 433 HB3 0.02 0.14 0.18 -0.04 1.79 2.09 3hbfA1 LYS 433 HG2 0.04 -0.08 -0.17 -0.04 1.46 1.21 3hbfA1 LYS 433 HG3 0.03 -0.04 0.05 -0.04 1.46 1.46 3hbfA1 LYS 433 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 3hbfA1 LYS 433 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 3hbfA1 LYS 433 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 3hbfA1 LYS 433 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.93 3hbfA1 ALA 434 H -0.07 0.55 -0.09 -0.55 8.40 8.24 3hbfA1 ALA 434 HA 0.04 -0.19 0.55 -0.75 4.34 3.98 3hbfA1 ALA 434 HB3 0.00 0.02 0.19 -0.04 1.41 1.58 3hbfA1 VAL 435 H -0.06 0.44 -0.36 -0.55 8.24 7.71 3hbfA1 VAL 435 HA 0.01 0.01 0.74 -0.75 4.13 4.14 3hbfA1 VAL 435 HB -0.04 0.01 -0.02 -0.04 2.12 2.03 3hbfA1 VAL 435 HG13 -0.11 0.02 -0.17 -0.04 0.97 0.67 3hbfA1 VAL 435 HG23 -0.12 0.02 -0.09 -0.04 0.95 0.72 3hbfA1 GLU 436 H 0.02 0.29 -0.26 -0.55 8.60 8.11 3hbfA1 GLU 436 HA 0.03 0.09 0.46 -0.75 4.29 4.12 3hbfA1 GLU 436 HB2 0.03 0.08 0.12 -0.04 2.09 2.28 3hbfA1 GLU 436 HB3 0.02 -0.13 0.08 -0.04 1.99 1.92 3hbfA1 GLU 436 HG2 0.05 -0.00 0.06 -0.04 2.34 2.40 3hbfA1 GLU 436 HG3 0.05 0.19 0.13 -0.04 2.34 2.67 3hbfA1 GLN 437 H 0.01 0.12 0.15 -0.55 8.47 8.21 3hbfA1 GLN 437 HA 0.01 0.12 0.30 -0.75 4.36 4.04 3hbfA1 GLN 437 HB2 0.01 0.00 0.16 -0.04 2.15 2.28 3hbfA1 GLN 437 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 3hbfA1 GLN 437 HG2 0.01 0.02 -0.12 -0.04 2.40 2.27 3hbfA1 GLN 437 HG3 0.00 0.04 0.07 -0.04 2.39 2.46 3hbfA1 GLN 437 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 3hbfA1 GLN 437 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 3hbfA1 ASN 438 H 0.02 0.00 -0.31 -0.55 8.53 7.70 3hbfA1 ASN 438 HA 0.03 0.28 1.00 -0.75 4.76 5.32 3hbfA1 ASN 438 HB2 0.02 -0.05 0.03 -0.04 2.88 2.84 3hbfA1 ASN 438 HB3 0.02 -0.00 0.17 -0.04 2.79 2.94 3hbfA1 ASN 438 HD21 0.01 0.01 -0.07 -0.04 7.03 6.95 3hbfA1 ASN 438 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 3hbfA1 GLY 439 H 0.03 0.78 -0.23 -0.55 8.43 8.46 3hbfA1 GLY 439 HA2 0.04 0.01 0.48 -0.51 4.01 4.03 3hbfA1 GLY 439 HA3 0.04 0.16 0.33 -0.51 4.01 4.03 3hbfA1 THR 440 H 0.06 0.07 0.26 -0.55 8.28 8.12 3hbfA1 THR 440 HA 0.06 0.12 0.45 -0.75 4.39 4.26 3hbfA1 THR 440 HB 0.08 -0.02 0.12 -0.04 4.32 4.45 3hbfA1 THR 440 HG23 0.06 0.02 0.10 -0.04 1.22 1.36 3hbfA1 SER 441 H 0.08 0.42 0.07 -0.55 8.46 8.48 3hbfA1 SER 441 HA 0.12 0.25 0.73 -0.75 4.49 4.83 3hbfA1 SER 441 HB2 0.08 0.07 -0.14 -0.04 3.95 3.91 3hbfA1 SER 441 HB3 0.16 -0.03 -0.12 -0.04 3.93 3.90 3hbfA1 ALA 442 H 0.07 0.35 -0.05 -0.55 8.40 8.23 3hbfA1 ALA 442 HA 0.10 0.03 0.35 -0.75 4.34 4.07 3hbfA1 ALA 442 HB3 0.03 0.05 -0.07 -0.04 1.41 1.38 3hbfA1 MET 443 H 0.08 0.47 -0.39 -0.55 8.47 8.07 3hbfA1 MET 443 HA 0.07 0.05 0.42 -0.75 4.52 4.31 3hbfA1 MET 443 HB2 0.06 0.06 0.07 -0.04 2.15 2.29 3hbfA1 MET 443 HB3 0.05 -0.07 0.01 -0.04 2.03 1.97 3hbfA1 MET 443 HG2 0.05 -0.04 -0.07 -0.04 2.63 2.52 3hbfA1 MET 443 HG3 0.05 0.38 -0.19 -0.04 2.56 2.76 3hbfA1 MET 443 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 3hbfA1 ASP 444 H 0.09 0.49 -0.05 -0.55 8.40 8.38 3hbfA1 ASP 444 HA 0.05 0.02 0.49 -0.75 4.63 4.44 3hbfA1 ASP 444 HB2 0.07 0.29 0.15 -0.04 2.71 3.18 3hbfA1 ASP 444 HB3 0.02 -0.18 -0.07 -0.04 2.70 2.44 3hbfA1 PHE 445 H 0.23 0.66 -0.34 -0.55 8.34 8.34 3hbfA1 PHE 445 HA 0.06 -0.06 0.33 -0.75 4.62 4.19 3hbfA1 PHE 445 HB2 0.06 0.18 0.10 -0.04 3.15 3.45 3hbfA1 PHE 445 HB3 0.04 0.13 0.03 -0.04 3.06 3.21 3hbfA1 PHE 445 HD2 0.07 0.00 -0.06 -0.04 7.28 7.25 3hbfA1 PHE 445 HE2 0.10 -0.02 -0.10 -0.04 7.38 7.32 3hbfA1 PHE 445 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 3hbfA1 THR 446 H 0.18 0.41 -0.22 -0.55 8.28 8.10 3hbfA1 THR 446 HA 0.15 0.05 0.45 -0.75 4.39 4.29 3hbfA1 THR 446 HB 0.08 0.11 0.15 -0.04 4.32 4.61 3hbfA1 THR 446 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.14 3hbfA1 THR 447 H 0.08 0.47 -0.23 -0.55 8.28 8.05 3hbfA1 THR 447 HA 0.04 0.02 0.40 -0.75 4.39 4.10 3hbfA1 THR 447 HB 0.03 0.11 0.15 -0.04 4.32 4.57 3hbfA1 THR 447 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 3hbfA1 LEU 448 H 0.02 0.72 -0.12 -0.55 8.37 8.44 3hbfA1 LEU 448 HA -0.03 -0.03 0.27 -0.75 4.35 3.80 3hbfA1 LEU 448 HB2 -0.14 -0.03 0.01 -0.04 1.64 1.44 3hbfA1 LEU 448 HB3 -0.18 0.16 0.12 -0.04 1.64 1.70 3hbfA1 LEU 448 HG -0.12 0.04 -0.30 -0.04 1.64 1.23 3hbfA1 LEU 448 HD13 -0.08 -0.03 -0.09 -0.04 0.93 0.70 3hbfA1 LEU 448 HD23 -0.46 -0.02 -0.10 -0.04 0.89 0.27 3hbfA1 ILE 449 H 0.11 0.58 -0.27 -0.55 8.25 8.12 3hbfA1 ILE 449 HA 0.11 -0.03 0.30 -0.75 4.18 3.81 3hbfA1 ILE 449 HB 0.13 0.10 0.12 -0.04 1.89 2.20 3hbfA1 ILE 449 HG12 0.25 -0.10 -0.02 -0.04 1.49 1.57 3hbfA1 ILE 449 HG13 0.37 0.26 0.09 -0.04 1.21 1.88 3hbfA1 ILE 449 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.86 3hbfA1 ILE 449 HD13 0.18 -0.02 -0.08 -0.04 0.88 0.93 3hbfA1 GLN 450 H 0.07 0.50 -0.24 -0.55 8.47 8.24 3hbfA1 GLN 450 HA 0.05 0.03 0.31 -0.75 4.36 4.00 3hbfA1 GLN 450 HB2 0.05 -0.01 0.08 -0.04 2.15 2.23 3hbfA1 GLN 450 HB3 0.04 0.13 0.17 -0.04 2.02 2.32 3hbfA1 GLN 450 HG2 0.03 -0.03 -0.06 -0.04 2.40 2.30 3hbfA1 GLN 450 HG3 0.03 -0.05 -0.04 -0.04 2.39 2.28 3hbfA1 GLN 450 HE21 0.02 -0.03 -0.08 -0.04 6.97 6.84 3hbfA1 GLN 450 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 3hbfA1 ILE 451 H 0.03 0.59 -0.14 -0.55 8.25 8.19 3hbfA1 ILE 451 HA 0.03 0.00 0.36 -0.75 4.18 3.82 3hbfA1 ILE 451 HB 0.01 0.08 0.06 -0.04 1.89 2.00 3hbfA1 ILE 451 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 3hbfA1 ILE 451 HG13 0.02 0.17 0.01 -0.04 1.21 1.37 3hbfA1 ILE 451 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 3hbfA1 ILE 451 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.65 3hbfA1 VAL 452 H 0.05 0.57 -0.20 -0.55 8.24 8.11 3hbfA1 VAL 452 HA 0.05 -0.02 0.33 -0.75 4.13 3.74 3hbfA1 VAL 452 HB 0.11 0.12 0.03 -0.04 2.12 2.34 3hbfA1 VAL 452 HG13 0.20 -0.03 -0.21 -0.04 0.97 0.90 3hbfA1 VAL 452 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.87 3hbfA1 THR 453 H 0.07 0.53 -0.27 -0.55 8.28 8.06 3hbfA1 THR 453 HA 0.04 0.15 0.82 -0.75 4.39 4.64 3hbfA1 THR 453 HB 0.07 -0.07 0.13 -0.04 4.32 4.41 3hbfA1 THR 453 HG23 0.18 -0.01 -0.13 -0.04 1.22 1.22 3hbfA1 SER 454 H 0.03 0.30 -0.47 -0.55 8.46 7.77 3hbfA1 SER 454 HA 0.02 0.16 0.74 -0.75 4.49 4.66 3hbfA1 SER 454 HB2 0.02 -0.11 0.05 -0.04 3.95 3.87 3hbfA1 SER 454 HB3 0.03 0.03 -0.03 -0.04 3.93 3.92