============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 17 0.840 44.337 56.051 77.741 -99.200 -91.000 PHE 30 1.000 15.839 62.751 68.077 -99.200 -91.000 HIS 31 0.900 12.763 60.304 60.661 -99.200 -91.000 TRP 35 1.040 11.534 57.195 76.577 -99.200 -91.000 TRP6 35 1.020 11.379 59.556 76.710 -99.200 -91.000 HIS 43 0.900 19.613 57.520 81.150 -99.200 -91.000 HIS 52 0.900 37.699 64.329 84.289 -99.200 -91.000 PHE 68 1.000 9.011 58.108 71.228 -99.200 -91.000 TYR 76 0.840 14.619 60.894 81.038 -99.200 -91.000 HIS 85 0.900 22.480 72.187 75.654 -99.200 -91.000 PHE 113 1.000 29.999 64.612 64.248 -99.200 -91.000 HIS 117 0.900 20.904 53.466 65.386 -99.200 -91.000 TRP 124 1.040 32.644 55.936 76.108 -99.200 -91.000 TRP6 124 1.020 32.178 57.499 74.391 -99.200 -91.000 HIS 134 0.900 50.934 61.462 69.611 -99.200 -91.000 PHE 152 1.000 17.169 46.375 70.984 -99.200 -91.000 TYR 154 0.840 27.793 45.321 73.555 -99.200 -91.000 TYR 162 0.840 42.442 47.729 57.563 -99.200 -91.000 PHE 165 1.000 38.263 52.129 48.269 -99.200 -91.000 TRP 167 1.040 37.411 47.067 41.806 -99.200 -91.000 TRP6 167 1.020 37.670 46.089 39.666 -99.200 -91.000 PHE 171 1.000 32.993 50.760 56.149 -99.200 -91.000 TRP 173 1.040 32.341 46.285 58.919 -99.200 -91.000 TRP6 173 1.020 33.404 47.991 60.176 -99.200 -91.000 TYR 174 0.840 37.481 44.580 52.325 -99.200 -91.000 PHE 202 1.000 33.459 61.251 62.384 -99.200 -91.000 TYR 208 0.840 42.304 67.615 60.728 -99.200 -91.000 PHE 209 1.000 33.033 68.252 61.009 -99.200 -91.000 TYR 215 0.840 30.148 64.856 57.509 -99.200 -91.000 TRP 222 1.040 16.115 62.056 50.680 -99.200 -91.000 TRP6 222 1.020 14.513 61.925 52.421 -99.200 -91.000 PHE 231 1.000 38.181 57.184 49.058 -99.200 -91.000 TRP 234 1.040 43.396 57.697 55.603 -99.200 -91.000 TRP6 234 1.020 45.240 57.389 57.059 -99.200 -91.000 HIS 247 0.900 35.816 46.884 71.943 -99.200 -91.000 HIS 250 0.900 24.925 51.175 64.565 -99.200 -91.000 PHE 252 1.000 25.883 47.117 63.007 -99.200 -91.000 TRP 267 1.040 37.730 63.827 47.833 -99.200 -91.000 TRP6 267 1.020 39.435 65.262 48.607 -99.200 -91.000 PHE 271 1.000 44.407 54.600 40.811 -99.200 -91.000 PHE 274 1.000 40.718 50.177 38.582 -99.200 -91.000 PHE 275 1.000 30.877 54.479 40.716 -99.200 -91.000 TYR 276 0.840 32.349 57.499 36.689 -99.200 -91.000 TYR 287 0.840 29.117 64.690 38.754 -99.200 -91.000 PHE 305 1.000 41.468 56.835 45.695 -99.200 -91.000 TRP 307 1.040 50.914 59.908 49.619 -99.200 -91.000 TRP6 307 1.020 49.393 59.864 51.426 -99.200 -91.000 TYR 308 0.840 43.192 56.072 50.552 -99.200 -91.000 TYR 313 0.840 42.280 49.628 51.256 -99.200 -91.000 HIS 321 0.900 51.913 50.705 40.012 -99.200 -91.000 TYR 322 0.840 45.004 49.340 35.682 -99.200 -91.000 PHE 323 1.000 49.396 43.042 30.591 -99.200 -91.000 PHE 351 1.000 27.628 32.689 29.448 -99.200 -91.000 HIS 354 0.900 29.143 42.661 27.400 -99.200 -91.000 PHE 362 1.000 36.508 38.741 34.985 -99.200 -91.000 TYR 364 0.840 47.939 39.060 35.150 -99.200 -91.000 HIS 392 0.900 44.506 34.376 48.952 -99.200 -91.000 HIS 393 0.900 45.492 42.291 48.357 -99.200 -91.000 TRP 400 1.040 44.822 32.825 38.112 -99.200 -91.000 TRP6 400 1.020 43.862 31.099 36.800 -99.200 -91.000 TYR 402 0.840 48.582 37.822 29.269 -99.200 -91.000 HIS 411 0.900 45.784 27.813 39.836 -99.200 -91.000 TRP 442 1.040 42.752 32.639 27.908 -99.200 -91.000 TRP6 442 1.020 40.404 32.499 28.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhbA1 ASN 95 HA -0.01 -0.07 0.21 -0.75 4.76 4.14 1xhbA1 ASN 95 HB2 -0.02 0.07 -0.08 -0.04 2.88 2.80 1xhbA1 ASN 95 HB3 0.00 -0.05 -0.04 -0.04 2.79 2.66 1xhbA1 ASN 95 HD21 -0.30 -0.02 0.01 -0.04 7.03 6.69 1xhbA1 ASN 95 HD22 -0.48 -0.01 0.02 -0.04 7.74 7.23 1xhbA1 ARG 96 H -0.02 0.22 0.13 -0.55 8.46 8.24 1xhbA1 ARG 96 HA -0.03 0.10 0.60 -0.75 4.34 4.26 1xhbA1 ARG 96 HB2 -0.02 -0.07 0.15 -0.04 1.90 1.93 1xhbA1 ARG 96 HB3 -0.02 0.03 -0.05 -0.04 1.80 1.71 1xhbA1 ARG 96 HG2 -0.01 -0.05 -0.07 -0.04 1.67 1.50 1xhbA1 ARG 96 HG3 -0.03 0.13 -0.31 -0.04 1.67 1.42 1xhbA1 ARG 96 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1xhbA1 ARG 96 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 1xhbA1 SER 97 H -0.03 0.10 0.14 -0.55 8.46 8.12 1xhbA1 SER 97 HA -0.05 0.30 1.09 -0.75 4.49 5.08 1xhbA1 SER 97 HB2 -0.03 -0.03 -0.04 -0.04 3.95 3.81 1xhbA1 SER 97 HB3 -0.03 -0.01 0.02 -0.04 3.93 3.86 1xhbA1 LEU 98 H -0.08 0.29 0.22 -0.55 8.37 8.26 1xhbA1 LEU 98 HA -0.14 0.12 0.61 -0.75 4.35 4.19 1xhbA1 LEU 98 HB2 -0.23 0.01 -0.02 -0.04 1.64 1.35 1xhbA1 LEU 98 HB3 -0.42 -0.00 0.14 -0.04 1.64 1.32 1xhbA1 LEU 98 HG -0.20 -0.00 -0.62 -0.04 1.64 0.77 1xhbA1 LEU 98 HD13 -0.43 -0.01 -0.17 -0.04 0.93 0.28 1xhbA1 LEU 98 HD23 -0.58 -0.00 -0.05 -0.04 0.89 0.22 1xhbA1 PRO 99 HA -0.04 0.15 0.66 -0.51 4.44 4.70 1xhbA1 PRO 99 HB2 -0.03 0.09 -0.10 -0.04 2.28 2.19 1xhbA1 PRO 99 HB3 -0.02 0.04 0.06 -0.04 2.02 2.05 1xhbA1 PRO 99 HG2 -0.02 0.04 -0.02 -0.04 2.03 2.00 1xhbA1 PRO 99 HG3 -0.03 0.05 -0.00 -0.04 2.03 2.00 1xhbA1 PRO 99 HD2 -0.16 0.07 0.11 -0.04 3.68 3.65 1xhbA1 PRO 99 HD3 -0.16 0.12 0.20 -0.04 3.65 3.76 1xhbA1 ASP 100 H -0.02 0.17 0.12 -0.55 8.40 8.12 1xhbA1 ASP 100 HA -0.02 0.07 0.69 -0.75 4.63 4.62 1xhbA1 ASP 100 HB2 0.00 0.02 0.13 -0.04 2.71 2.82 1xhbA1 ASP 100 HB3 -0.00 0.02 0.21 -0.04 2.70 2.88 1xhbA1 VAL 101 H -0.07 0.19 0.14 -0.55 8.24 7.95 1xhbA1 VAL 101 HA -0.08 0.17 0.59 -0.75 4.13 4.05 1xhbA1 VAL 101 HB -0.31 -0.01 0.05 -0.04 2.12 1.81 1xhbA1 VAL 101 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 1xhbA1 VAL 101 HG23 -0.30 0.01 -0.08 -0.04 0.95 0.53 1xhbA1 ARG 102 H -0.01 -0.00 -0.21 -0.55 8.46 7.68 1xhbA1 ARG 102 HA 0.15 0.08 0.35 -0.75 4.34 4.17 1xhbA1 ARG 102 HB2 0.08 -0.04 -0.07 -0.04 1.90 1.83 1xhbA1 ARG 102 HB3 0.14 0.03 0.04 -0.04 1.80 1.97 1xhbA1 ARG 102 HG2 0.24 0.30 -0.00 -0.04 1.67 2.17 1xhbA1 ARG 102 HG3 0.15 -0.24 0.00 -0.04 1.67 1.54 1xhbA1 ARG 102 HD2 0.14 0.59 0.16 -0.04 3.22 4.06 1xhbA1 ARG 102 HD3 0.08 -0.19 0.02 -0.04 3.22 3.08 1xhbA1 LEU 103 H 0.15 0.21 0.16 -0.55 8.37 8.34 1xhbA1 LEU 103 HA 0.05 0.05 0.45 -0.75 4.35 4.14 1xhbA1 LEU 103 HB2 0.11 0.16 0.17 -0.04 1.64 2.04 1xhbA1 LEU 103 HB3 0.07 -0.12 0.05 -0.04 1.64 1.60 1xhbA1 LEU 103 HG 0.04 -0.10 -0.01 -0.04 1.64 1.53 1xhbA1 LEU 103 HD13 0.05 0.02 0.04 -0.04 0.93 1.00 1xhbA1 LEU 103 HD23 0.05 0.01 -0.16 -0.04 0.89 0.76 1xhbA1 GLU 104 H 0.03 0.14 0.16 -0.55 8.60 8.39 1xhbA1 GLU 104 HA 0.02 0.11 0.31 -0.75 4.29 3.98 1xhbA1 GLU 104 HB2 0.02 -0.07 0.14 -0.04 2.09 2.14 1xhbA1 GLU 104 HB3 0.01 0.04 -0.01 -0.04 1.99 2.00 1xhbA1 GLU 104 HG2 0.02 0.00 0.13 -0.04 2.34 2.45 1xhbA1 GLU 104 HG3 0.01 0.01 0.06 -0.04 2.34 2.37 1xhbA1 GLY 105 H 0.03 0.05 -0.17 -0.55 8.43 7.79 1xhbA1 GLY 105 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1xhbA1 GLY 105 HA3 0.02 0.01 0.27 -0.51 4.01 3.80 1xhbA1 CYS 106 H 0.05 0.41 -0.24 -0.55 8.50 8.17 1xhbA1 CYS 106 HA 0.05 0.02 0.42 -0.75 4.58 4.31 1xhbA1 CYS 106 HB2 0.09 0.10 0.05 -0.04 2.97 3.17 1xhbA1 CYS 106 HB3 0.11 0.06 0.05 -0.04 2.97 3.16 1xhbA1 LYS 107 H 0.04 0.37 -0.24 -0.55 8.42 8.03 1xhbA1 LYS 107 HA 0.04 0.03 0.30 -0.75 4.32 3.94 1xhbA1 LYS 107 HB2 0.02 0.09 0.04 -0.04 1.87 1.98 1xhbA1 LYS 107 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 1xhbA1 LYS 107 HG2 0.04 -0.05 -0.03 -0.04 1.46 1.38 1xhbA1 LYS 107 HG3 0.04 0.07 -0.07 -0.04 1.46 1.45 1xhbA1 LYS 107 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.62 1xhbA1 LYS 107 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.61 1xhbA1 LYS 107 HE2 0.02 -0.03 0.07 -0.04 2.99 3.00 1xhbA1 LYS 107 HE3 0.01 0.03 0.01 -0.04 2.99 3.01 1xhbA1 THR 108 H -0.00 0.26 -0.49 -0.55 8.28 7.51 1xhbA1 THR 108 HA -0.02 0.15 0.85 -0.75 4.39 4.62 1xhbA1 THR 108 HB -0.01 -0.07 -0.00 -0.04 4.32 4.20 1xhbA1 THR 108 HG23 -0.03 0.10 -0.00 -0.04 1.22 1.25 1xhbA1 LYS 109 H -0.06 0.18 0.05 -0.55 8.42 8.03 1xhbA1 LYS 109 HA -0.16 -0.08 0.33 -0.75 4.32 3.64 1xhbA1 LYS 109 HB2 -0.19 0.13 0.08 -0.04 1.87 1.85 1xhbA1 LYS 109 HB3 -0.53 0.00 -0.08 -0.04 1.79 1.14 1xhbA1 LYS 109 HG2 -0.09 -0.04 0.04 -0.04 1.46 1.32 1xhbA1 LYS 109 HG3 -0.04 0.09 0.07 -0.04 1.46 1.55 1xhbA1 LYS 109 HD2 0.07 -0.01 -0.00 -0.04 1.69 1.72 1xhbA1 LYS 109 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 1xhbA1 LYS 109 HE2 0.03 -0.12 -0.15 -0.04 2.99 2.71 1xhbA1 LYS 109 HE3 0.05 0.17 -0.10 -0.04 2.99 3.07 1xhbA1 VAL 110 H -0.25 0.12 0.17 -0.55 8.24 7.73 1xhbA1 VAL 110 HA -0.20 0.17 0.90 -0.75 4.13 4.24 1xhbA1 VAL 110 HB -0.07 0.01 0.01 -0.04 2.12 2.03 1xhbA1 VAL 110 HG13 -0.07 0.02 -0.04 -0.04 0.97 0.84 1xhbA1 VAL 110 HG23 -0.09 -0.03 0.02 -0.04 0.95 0.82 1xhbA1 TYR 111 H -0.03 0.15 0.10 -0.55 8.29 7.95 1xhbA1 TYR 111 HA -0.01 0.19 0.81 -0.75 4.56 4.80 1xhbA1 TYR 111 HB2 -0.02 -0.05 0.03 -0.04 3.06 2.98 1xhbA1 TYR 111 HB3 -0.02 0.07 -0.00 -0.04 2.98 2.99 1xhbA1 TYR 111 HD2 -0.02 0.02 -0.09 -0.04 7.15 7.02 1xhbA1 TYR 111 HE2 -0.01 0.04 -0.10 -0.04 6.85 6.73 1xhbA1 PRO 112 HA 0.04 -0.02 0.35 -0.51 4.44 4.30 1xhbA1 PRO 112 HB2 0.04 0.14 -0.00 -0.04 2.28 2.41 1xhbA1 PRO 112 HB3 0.04 -0.01 0.10 -0.04 2.02 2.10 1xhbA1 PRO 112 HG2 0.06 0.04 -0.07 -0.04 2.03 2.01 1xhbA1 PRO 112 HG3 0.06 0.07 0.02 -0.04 2.03 2.14 1xhbA1 PRO 112 HD2 0.20 0.04 0.16 -0.04 3.68 4.05 1xhbA1 PRO 112 HD3 0.09 0.14 0.18 -0.04 3.65 4.02 1xhbA1 ASP 113 H 0.03 0.04 0.14 -0.55 8.40 8.06 1xhbA1 ASP 113 HA 0.05 0.11 0.59 -0.75 4.63 4.63 1xhbA1 ASP 113 HB2 0.02 -0.01 0.09 -0.04 2.71 2.77 1xhbA1 ASP 113 HB3 0.03 -0.02 0.07 -0.04 2.70 2.74 1xhbA1 ASN 114 H 0.06 0.07 0.14 -0.55 8.53 8.25 1xhbA1 ASN 114 HA 0.04 0.04 0.35 -0.75 4.76 4.43 1xhbA1 ASN 114 HB2 0.01 0.23 0.07 -0.04 2.88 3.15 1xhbA1 ASN 114 HB3 0.01 -0.00 0.15 -0.04 2.79 2.90 1xhbA1 ASN 114 HD21 0.01 -0.04 -0.08 -0.04 7.03 6.88 1xhbA1 ASN 114 HD22 0.01 0.08 -0.18 -0.04 7.74 7.62 1xhbA1 LEU 115 H 0.00 -0.02 -0.04 -0.55 8.37 7.76 1xhbA1 LEU 115 HA -0.03 0.12 0.37 -0.75 4.35 4.06 1xhbA1 LEU 115 HB2 -0.10 -0.02 -0.03 -0.04 1.64 1.44 1xhbA1 LEU 115 HB3 -0.09 -0.00 -0.08 -0.04 1.64 1.43 1xhbA1 LEU 115 HG -0.10 -0.07 -0.06 -0.04 1.64 1.37 1xhbA1 LEU 115 HD13 -0.00 0.00 -0.20 -0.04 0.93 0.69 1xhbA1 LEU 115 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 1xhbA1 PRO 116 HA -0.04 0.09 0.47 -0.51 4.44 4.45 1xhbA1 PRO 116 HB2 -0.06 -0.04 0.02 -0.04 2.28 2.15 1xhbA1 PRO 116 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 1xhbA1 PRO 116 HG2 -0.09 -0.03 -0.08 -0.04 2.03 1.79 1xhbA1 PRO 116 HG3 -0.06 0.05 -0.06 -0.04 2.03 1.92 1xhbA1 PRO 116 HD2 -0.07 0.08 0.08 -0.04 3.68 3.73 1xhbA1 PRO 116 HD3 -0.04 0.18 0.11 -0.04 3.65 3.85 1xhbA1 THR 117 H -0.05 0.04 0.21 -0.55 8.28 7.92 1xhbA1 THR 117 HA -0.10 0.36 0.76 -0.75 4.39 4.65 1xhbA1 THR 117 HB -0.05 0.12 -0.00 -0.04 4.32 4.35 1xhbA1 THR 117 HG23 -0.03 -0.07 0.10 -0.04 1.22 1.18 1xhbA1 THR 118 H -0.11 0.70 0.39 -0.55 8.28 8.71 1xhbA1 THR 118 HA -0.10 0.25 1.20 -0.75 4.39 4.98 1xhbA1 THR 118 HB -0.15 -0.02 -0.11 -0.04 4.32 4.00 1xhbA1 THR 118 HG23 -0.16 0.04 0.02 -0.04 1.22 1.08 1xhbA1 SER 119 H -0.12 0.47 0.28 -0.55 8.46 8.53 1xhbA1 SER 119 HA -0.06 0.21 1.07 -0.75 4.49 4.96 1xhbA1 SER 119 HB2 -0.10 0.04 0.23 -0.04 3.95 4.08 1xhbA1 SER 119 HB3 -0.05 0.11 0.06 -0.04 3.93 4.01 1xhbA1 VAL 120 H -0.04 0.30 0.22 -0.55 8.24 8.17 1xhbA1 VAL 120 HA -0.12 0.13 0.67 -0.75 4.13 4.06 1xhbA1 VAL 120 HB 0.01 0.03 -0.01 -0.04 2.12 2.10 1xhbA1 VAL 120 HG13 0.13 0.00 -0.03 -0.04 0.97 1.03 1xhbA1 VAL 120 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 1xhbA1 VAL 121 H -0.21 0.94 0.51 -0.55 8.24 8.94 1xhbA1 VAL 121 HA -0.04 0.20 1.08 -0.75 4.13 4.62 1xhbA1 VAL 121 HB -0.29 -0.03 0.10 -0.04 2.12 1.86 1xhbA1 VAL 121 HG13 0.12 -0.02 -0.20 -0.04 0.97 0.83 1xhbA1 VAL 121 HG23 -0.14 0.05 -0.17 -0.04 0.95 0.64 1xhbA1 ILE 122 H 0.02 0.79 0.35 -0.55 8.25 8.86 1xhbA1 ILE 122 HA 0.04 0.37 1.08 -0.75 4.18 4.91 1xhbA1 ILE 122 HB 0.04 -0.04 0.02 -0.04 1.89 1.87 1xhbA1 ILE 122 HG12 -0.03 0.03 -0.31 -0.04 1.49 1.14 1xhbA1 ILE 122 HG13 -0.02 -0.08 -0.52 -0.04 1.21 0.55 1xhbA1 ILE 122 HG23 0.03 -0.02 -0.45 -0.04 0.93 0.46 1xhbA1 ILE 122 HD13 -0.05 0.00 -0.22 -0.04 0.88 0.57 1xhbA1 VAL 123 H 0.03 0.28 0.24 -0.55 8.24 8.24 1xhbA1 VAL 123 HA -0.08 0.25 1.06 -0.75 4.13 4.61 1xhbA1 VAL 123 HB -0.08 0.00 0.04 -0.04 2.12 2.03 1xhbA1 VAL 123 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.88 1xhbA1 VAL 123 HG23 -0.05 -0.03 -0.16 -0.04 0.95 0.67 1xhbA1 PHE 124 H -0.37 0.69 0.41 -0.55 8.34 8.52 1xhbA1 PHE 124 HA 0.04 0.14 0.83 -0.75 4.62 4.88 1xhbA1 PHE 124 HB2 0.02 -0.12 0.06 -0.04 3.15 3.07 1xhbA1 PHE 124 HB3 -0.01 0.11 -0.27 -0.04 3.06 2.85 1xhbA1 PHE 124 HD2 -0.00 -0.06 -0.38 -0.04 7.28 6.80 1xhbA1 PHE 124 HE2 -0.03 0.00 -0.15 -0.04 7.38 7.16 1xhbA1 PHE 124 HZ -0.01 0.14 -0.07 -0.04 7.32 7.33 1xhbA1 HIS 125 H 0.33 0.23 0.07 -0.55 8.41 8.50 1xhbA1 HIS 125 HA 0.15 0.06 0.72 -0.75 4.63 4.81 1xhbA1 HIS 125 HB2 0.03 0.07 -0.10 -0.04 3.26 3.21 1xhbA1 HIS 125 HB3 0.09 0.00 0.09 -0.04 3.20 3.34 1xhbA1 HIS 125 HD2 0.10 -0.00 -0.03 -0.04 6.97 6.99 1xhbA1 HIS 125 HE1 0.07 0.12 -0.00 -0.04 7.75 7.89 1xhbA1 ASN 126 H 0.13 0.11 0.08 -0.55 8.53 8.30 1xhbA1 ASN 126 HA -0.06 -0.07 0.34 -0.75 4.76 4.21 1xhbA1 ASN 126 HB2 -0.35 0.27 -0.14 -0.04 2.88 2.61 1xhbA1 ASN 126 HB3 -0.08 0.01 0.20 -0.04 2.79 2.88 1xhbA1 ASN 126 HD21 -0.10 0.07 -0.04 -0.04 7.03 6.92 1xhbA1 ASN 126 HD22 -0.26 0.09 -0.05 -0.04 7.74 7.48 1xhbA1 GLU 127 H 0.11 -0.09 -0.44 -0.55 8.60 7.64 1xhbA1 GLU 127 HA 0.10 0.09 0.39 -0.75 4.29 4.12 1xhbA1 GLU 127 HB2 0.12 -0.12 0.03 -0.04 2.09 2.08 1xhbA1 GLU 127 HB3 -0.07 0.01 -0.02 -0.04 1.99 1.87 1xhbA1 GLU 127 HG2 0.01 0.15 -0.11 -0.04 2.34 2.35 1xhbA1 GLU 127 HG3 0.06 0.02 -0.05 -0.04 2.34 2.33 1xhbA1 ALA 128 H 0.11 0.12 0.17 -0.55 8.40 8.26 1xhbA1 ALA 128 HA 0.20 0.05 0.39 -0.75 4.34 4.23 1xhbA1 ALA 128 HB3 0.03 0.01 0.12 -0.04 1.41 1.52 1xhbA1 TRP 129 H -0.36 0.12 0.14 -0.55 7.97 7.32 1xhbA1 TRP 129 HA 0.07 0.13 0.34 -0.75 4.62 4.41 1xhbA1 TRP 129 HB2 -0.83 -0.01 0.08 -0.04 3.23 2.43 1xhbA1 TRP 129 HB3 -0.50 -0.06 0.15 -0.04 3.23 2.77 1xhbA1 TRP 129 HD1 -0.19 -0.03 -0.19 -0.04 7.22 6.76 1xhbA1 TRP 129 HE1 -0.25 0.07 -0.08 -0.04 10.20 9.90 1xhbA1 TRP 129 HE3 0.49 -0.09 -0.16 -0.04 7.59 7.79 1xhbA1 TRP 129 HZ2 -0.54 0.06 -0.06 -0.04 7.44 6.87 1xhbA1 TRP 129 HZ3 0.07 0.07 -0.16 -0.04 7.13 7.06 1xhbA1 TRP 129 HH2 0.01 0.14 -0.23 -0.04 7.19 7.07 1xhbA1 SER 130 H 0.07 0.07 -0.06 -0.55 8.46 7.99 1xhbA1 SER 130 HA -0.06 0.13 0.31 -0.75 4.49 4.11 1xhbA1 SER 130 HB2 -0.07 0.12 -0.04 -0.04 3.95 3.91 1xhbA1 SER 130 HB3 0.01 0.02 0.06 -0.04 3.93 3.99 1xhbA1 THR 131 H -0.04 -0.01 -0.32 -0.55 8.28 7.36 1xhbA1 THR 131 HA 0.00 0.09 0.35 -0.75 4.39 4.08 1xhbA1 THR 131 HB 0.04 -0.01 0.05 -0.04 4.32 4.36 1xhbA1 THR 131 HG23 0.10 0.08 -0.11 -0.04 1.22 1.26 1xhbA1 LEU 132 H -0.10 0.46 -0.15 -0.55 8.37 8.03 1xhbA1 LEU 132 HA -0.14 0.25 0.49 -0.75 4.35 4.20 1xhbA1 LEU 132 HB2 -0.22 -0.10 0.02 -0.04 1.64 1.30 1xhbA1 LEU 132 HB3 -0.31 0.10 0.09 -0.04 1.64 1.49 1xhbA1 LEU 132 HG -0.40 0.04 -0.29 -0.04 1.64 0.96 1xhbA1 LEU 132 HD13 -0.19 -0.02 -0.00 -0.04 0.93 0.67 1xhbA1 LEU 132 HD23 -0.70 -0.03 -0.10 -0.04 0.89 0.03 1xhbA1 LEU 133 H -0.41 0.56 -0.12 -0.55 8.37 7.85 1xhbA1 LEU 133 HA -0.37 0.02 0.51 -0.75 4.35 3.76 1xhbA1 LEU 133 HB2 -0.50 0.06 0.05 -0.04 1.64 1.21 1xhbA1 LEU 133 HB3 -0.24 0.02 0.01 -0.04 1.64 1.39 1xhbA1 LEU 133 HG -0.76 0.01 -0.04 -0.04 1.64 0.81 1xhbA1 LEU 133 HD13 -1.69 -0.04 -0.05 -0.04 0.93 -0.89 1xhbA1 LEU 133 HD23 -1.28 -0.00 -0.06 -0.04 0.89 -0.49 1xhbA1 ARG 134 H -0.12 0.47 -0.24 -0.55 8.46 8.02 1xhbA1 ARG 134 HA 0.03 0.12 0.46 -0.75 4.34 4.20 1xhbA1 ARG 134 HB2 -0.04 0.16 0.18 -0.04 1.90 2.16 1xhbA1 ARG 134 HB3 -0.01 0.03 -0.03 -0.04 1.80 1.75 1xhbA1 ARG 134 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 1xhbA1 ARG 134 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.58 1xhbA1 ARG 134 HD2 0.05 -0.02 -0.11 -0.04 3.22 3.10 1xhbA1 ARG 134 HD3 0.00 -0.02 -0.09 -0.04 3.22 3.07 1xhbA1 THR 135 H -0.10 0.40 -0.24 -0.55 8.28 7.79 1xhbA1 THR 135 HA -0.09 0.18 0.44 -0.75 4.39 4.16 1xhbA1 THR 135 HB -0.12 0.11 0.12 -0.04 4.32 4.40 1xhbA1 THR 135 HG23 -0.12 0.01 -0.15 -0.04 1.22 0.92 1xhbA1 VAL 136 H -0.17 0.42 -0.03 -0.55 8.24 7.92 1xhbA1 VAL 136 HA -0.12 0.00 0.32 -0.75 4.13 3.58 1xhbA1 VAL 136 HB -0.34 0.05 0.15 -0.04 2.12 1.93 1xhbA1 VAL 136 HG13 -0.22 0.00 -0.18 -0.04 0.97 0.53 1xhbA1 VAL 136 HG23 -0.18 0.04 -0.02 -0.04 0.95 0.75 1xhbA1 HIS 137 H -0.14 0.73 -0.15 -0.55 8.41 8.31 1xhbA1 HIS 137 HA -0.01 -0.01 0.47 -0.75 4.63 4.32 1xhbA1 HIS 137 HB2 -0.04 0.15 0.18 -0.04 3.26 3.51 1xhbA1 HIS 137 HB3 -0.01 -0.05 0.04 -0.04 3.20 3.13 1xhbA1 HIS 137 HD2 -0.07 0.01 -0.10 -0.04 6.97 6.76 1xhbA1 HIS 137 HE1 0.15 0.02 0.01 -0.04 7.75 7.88 1xhbA1 SER 138 H -0.00 0.58 -0.20 -0.55 8.46 8.29 1xhbA1 SER 138 HA -0.01 0.03 0.42 -0.75 4.49 4.17 1xhbA1 SER 138 HB2 -0.12 -0.04 0.16 -0.04 3.95 3.92 1xhbA1 SER 138 HB3 -0.05 0.20 0.23 -0.04 3.93 4.27 1xhbA1 VAL 139 H -0.07 0.50 -0.35 -0.55 8.24 7.77 1xhbA1 VAL 139 HA -0.01 -0.04 0.34 -0.75 4.13 3.66 1xhbA1 VAL 139 HB -0.02 0.21 0.11 -0.04 2.12 2.38 1xhbA1 VAL 139 HG13 0.16 -0.03 -0.18 -0.04 0.97 0.88 1xhbA1 VAL 139 HG23 -0.13 0.07 -0.06 -0.04 0.95 0.79 1xhbA1 ILE 140 H 0.03 0.42 -0.07 -0.55 8.25 8.08 1xhbA1 ILE 140 HA 0.07 0.08 0.49 -0.75 4.18 4.06 1xhbA1 ILE 140 HB 0.04 -0.08 0.08 -0.04 1.89 1.89 1xhbA1 ILE 140 HG12 0.10 0.09 0.21 -0.04 1.49 1.85 1xhbA1 ILE 140 HG13 0.08 0.10 -0.17 -0.04 1.21 1.17 1xhbA1 ILE 140 HG23 -0.00 0.08 0.02 -0.04 0.93 0.98 1xhbA1 ILE 140 HD13 0.11 -0.02 0.01 -0.04 0.88 0.94 1xhbA1 ASN 141 H 0.07 0.69 -0.00 -0.55 8.53 8.74 1xhbA1 ASN 141 HA 0.06 0.06 0.53 -0.75 4.76 4.65 1xhbA1 ASN 141 HB2 0.04 0.06 0.07 -0.04 2.88 3.01 1xhbA1 ASN 141 HB3 0.04 -0.07 0.06 -0.04 2.79 2.77 1xhbA1 ASN 141 HD21 0.06 -0.03 0.00 -0.04 7.03 7.02 1xhbA1 ASN 141 HD22 0.05 -0.00 -0.03 -0.04 7.74 7.71 1xhbA1 ARG 142 H 0.11 0.45 -0.27 -0.55 8.46 8.20 1xhbA1 ARG 142 HA 0.13 0.08 0.72 -0.75 4.34 4.52 1xhbA1 ARG 142 HB2 0.12 0.07 -0.01 -0.04 1.90 2.03 1xhbA1 ARG 142 HB3 0.20 -0.05 -0.07 -0.04 1.80 1.83 1xhbA1 ARG 142 HG2 0.03 -0.06 -0.01 -0.04 1.67 1.59 1xhbA1 ARG 142 HG3 -0.05 0.05 -0.02 -0.04 1.67 1.61 1xhbA1 ARG 142 HD2 0.00 -0.01 -0.10 -0.04 3.22 3.08 1xhbA1 ARG 142 HD3 0.00 -0.03 -0.12 -0.04 3.22 3.03 1xhbA1 SER 143 H 0.18 0.32 -0.42 -0.55 8.46 8.00 1xhbA1 SER 143 HA 0.08 0.06 1.00 -0.75 4.49 4.88 1xhbA1 SER 143 HB2 0.16 0.15 0.07 -0.04 3.95 4.30 1xhbA1 SER 143 HB3 0.02 -0.07 -0.07 -0.04 3.93 3.76 1xhbA1 PRO 144 HA 0.06 0.06 0.49 -0.51 4.44 4.54 1xhbA1 PRO 144 HB2 -0.21 -0.03 0.14 -0.04 2.28 2.15 1xhbA1 PRO 144 HB3 0.12 0.04 0.09 -0.04 2.02 2.23 1xhbA1 PRO 144 HG2 -0.06 0.02 0.09 -0.04 2.03 2.04 1xhbA1 PRO 144 HG3 0.02 0.09 0.06 -0.04 2.03 2.15 1xhbA1 PRO 144 HD2 -0.18 0.05 0.19 -0.04 3.68 3.70 1xhbA1 PRO 144 HD3 -0.06 0.19 0.25 -0.04 3.65 4.00 1xhbA1 ARG 145 H 0.07 0.19 0.27 -0.55 8.46 8.43 1xhbA1 ARG 145 HA 0.02 0.12 0.35 -0.75 4.34 4.07 1xhbA1 ARG 145 HB2 0.04 0.07 0.19 -0.04 1.90 2.16 1xhbA1 ARG 145 HB3 0.07 -0.07 0.13 -0.04 1.80 1.89 1xhbA1 ARG 145 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.63 1xhbA1 ARG 145 HG3 0.04 0.04 -0.18 -0.04 1.67 1.53 1xhbA1 ARG 145 HD2 0.02 0.01 0.11 -0.04 3.22 3.32 1xhbA1 ARG 145 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 1xhbA1 HIS 146 H 0.30 0.03 -0.28 -0.55 8.41 7.91 1xhbA1 HIS 146 HA -0.02 0.18 0.51 -0.75 4.63 4.55 1xhbA1 HIS 146 HB2 -0.02 0.02 0.14 -0.04 3.26 3.37 1xhbA1 HIS 146 HB3 -0.01 -0.04 0.08 -0.04 3.20 3.18 1xhbA1 HIS 146 HD2 -0.02 0.01 -0.04 -0.04 6.97 6.87 1xhbA1 HIS 146 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 1xhbA1 MET 147 H -0.23 0.62 -0.37 -0.55 8.47 7.95 1xhbA1 MET 147 HA -0.26 0.20 0.82 -0.75 4.52 4.53 1xhbA1 MET 147 HB2 -0.28 0.12 0.04 -0.04 2.15 1.99 1xhbA1 MET 147 HB3 -0.28 -0.05 0.06 -0.04 2.03 1.72 1xhbA1 MET 147 HG2 -0.49 0.06 -0.11 -0.04 2.63 2.05 1xhbA1 MET 147 HG3 -0.90 -0.09 -0.13 -0.04 2.56 1.40 1xhbA1 MET 147 HE3 -0.15 0.01 -0.02 -0.04 2.10 1.89 1xhbA1 ILE 148 H -0.09 0.33 -0.08 -0.55 8.25 7.86 1xhbA1 ILE 148 HA -0.08 0.14 1.05 -0.75 4.18 4.54 1xhbA1 ILE 148 HB -0.02 0.05 0.05 -0.04 1.89 1.94 1xhbA1 ILE 148 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.34 1xhbA1 ILE 148 HG13 -0.05 -0.06 -0.24 -0.04 1.21 0.82 1xhbA1 ILE 148 HG23 -0.01 0.01 -0.32 -0.04 0.93 0.56 1xhbA1 ILE 148 HD13 0.11 0.00 -0.14 -0.04 0.88 0.80 1xhbA1 GLU 149 H -0.05 0.77 0.30 -0.55 8.60 9.07 1xhbA1 GLU 149 HA -0.02 0.09 0.52 -0.75 4.29 4.12 1xhbA1 GLU 149 HB2 -0.04 0.05 -0.16 -0.04 2.09 1.90 1xhbA1 GLU 149 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.86 1xhbA1 GLU 149 HG2 -0.03 -0.03 -0.14 -0.04 2.34 2.10 1xhbA1 GLU 149 HG3 -0.03 -0.10 -0.20 -0.04 2.34 1.98 1xhbA1 GLU 150 H -0.03 0.19 0.32 -0.55 8.60 8.53 1xhbA1 GLU 150 HA -0.06 0.22 0.57 -0.75 4.29 4.26 1xhbA1 GLU 150 HB2 -0.07 0.01 0.02 -0.04 2.09 2.00 1xhbA1 GLU 150 HB3 -0.04 0.11 0.13 -0.04 1.99 2.15 1xhbA1 GLU 150 HG2 0.09 0.07 -0.20 -0.04 2.34 2.27 1xhbA1 GLU 150 HG3 0.01 -0.26 -0.29 -0.04 2.34 1.76 1xhbA1 ILE 151 H -0.14 0.73 0.36 -0.55 8.25 8.65 1xhbA1 ILE 151 HA -0.04 0.22 1.03 -0.75 4.18 4.63 1xhbA1 ILE 151 HB -0.08 -0.00 0.07 -0.04 1.89 1.83 1xhbA1 ILE 151 HG12 -0.02 -0.01 -0.13 -0.04 1.49 1.30 1xhbA1 ILE 151 HG13 -0.05 -0.01 -0.32 -0.04 1.21 0.80 1xhbA1 ILE 151 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.64 1xhbA1 ILE 151 HD13 -0.04 -0.00 -0.11 -0.04 0.88 0.69 1xhbA1 VAL 152 H -0.02 0.77 0.31 -0.55 8.24 8.75 1xhbA1 VAL 152 HA 0.05 0.14 1.09 -0.75 4.13 4.65 1xhbA1 VAL 152 HB 0.01 -0.01 0.18 -0.04 2.12 2.25 1xhbA1 VAL 152 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 1xhbA1 VAL 152 HG23 0.07 0.02 -0.18 -0.04 0.95 0.82 1xhbA1 LEU 153 H 0.06 0.76 0.33 -0.55 8.37 8.98 1xhbA1 LEU 153 HA 0.09 0.22 0.93 -0.75 4.35 4.84 1xhbA1 LEU 153 HB2 0.15 0.01 0.21 -0.04 1.64 1.97 1xhbA1 LEU 153 HB3 0.33 -0.08 -0.03 -0.04 1.64 1.82 1xhbA1 LEU 153 HG 0.01 0.06 -0.16 -0.04 1.64 1.51 1xhbA1 LEU 153 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.73 1xhbA1 LEU 153 HD23 0.01 0.00 -0.18 -0.04 0.89 0.68 1xhbA1 VAL 154 H -0.01 1.04 0.44 -0.55 8.24 9.16 1xhbA1 VAL 154 HA -0.11 0.24 1.00 -0.75 4.13 4.51 1xhbA1 VAL 154 HB -0.09 -0.08 0.11 -0.04 2.12 2.02 1xhbA1 VAL 154 HG13 -0.12 -0.03 -0.22 -0.04 0.97 0.56 1xhbA1 VAL 154 HG23 -0.01 0.05 -0.15 -0.04 0.95 0.80 1xhbA1 ASP 155 H -0.29 0.80 0.30 -0.55 8.40 8.67 1xhbA1 ASP 155 HA -1.87 0.04 0.65 -0.75 4.63 2.70 1xhbA1 ASP 155 HB2 -0.18 0.06 0.05 -0.04 2.71 2.60 1xhbA1 ASP 155 HB3 -0.16 0.19 0.25 -0.04 2.70 2.94 1xhbA1 ASP 156 H -0.40 0.83 0.39 -0.55 8.40 8.67 1xhbA1 ASP 156 HA -0.16 0.10 0.71 -0.75 4.63 4.52 1xhbA1 ASP 156 HB2 -0.16 0.04 0.07 -0.04 2.71 2.61 1xhbA1 ASP 156 HB3 -0.10 0.02 0.18 -0.04 2.70 2.77 1xhbA1 ALA 157 H -0.08 0.36 -0.12 -0.55 8.40 8.01 1xhbA1 ALA 157 HA 0.00 0.14 0.33 -0.75 4.34 4.06 1xhbA1 ALA 157 HB3 -0.02 0.05 -0.00 -0.04 1.41 1.40 1xhbA1 SER 158 H 0.07 0.00 -0.15 -0.55 8.46 7.83 1xhbA1 SER 158 HA 0.21 0.12 0.42 -0.75 4.49 4.49 1xhbA1 SER 158 HB2 0.11 0.14 0.01 -0.04 3.95 4.16 1xhbA1 SER 158 HB3 0.03 -0.29 0.24 -0.04 3.93 3.87 1xhbA1 GLU 159 H -0.01 -0.26 0.23 -0.55 8.60 8.01 1xhbA1 GLU 159 HA 0.02 0.22 0.60 -0.75 4.29 4.38 1xhbA1 GLU 159 HB2 0.02 -0.06 -0.01 -0.04 2.09 2.00 1xhbA1 GLU 159 HB3 0.03 -0.01 0.05 -0.04 1.99 2.02 1xhbA1 GLU 159 HG2 0.05 0.01 0.05 -0.04 2.34 2.40 1xhbA1 GLU 159 HG3 0.09 0.26 -0.35 -0.04 2.34 2.29 1xhbA1 ARG 160 H -0.08 -0.19 0.18 -0.55 8.46 7.82 1xhbA1 ARG 160 HA -0.02 0.16 0.68 -0.75 4.34 4.40 1xhbA1 ARG 160 HB2 -0.23 -0.06 0.16 -0.04 1.90 1.74 1xhbA1 ARG 160 HB3 -0.61 -0.07 -0.03 -0.04 1.80 1.04 1xhbA1 ARG 160 HG2 0.36 0.01 0.03 -0.04 1.67 2.03 1xhbA1 ARG 160 HG3 0.08 0.06 0.05 -0.04 1.67 1.81 1xhbA1 ARG 160 HD2 0.06 0.00 0.05 -0.04 3.22 3.29 1xhbA1 ARG 160 HD3 0.16 0.07 0.02 -0.04 3.22 3.43 1xhbA1 ASP 161 H 0.01 0.21 0.22 -0.55 8.40 8.29 1xhbA1 ASP 161 HA -0.01 0.11 0.34 -0.75 4.63 4.32 1xhbA1 ASP 161 HB2 0.08 -0.07 0.18 -0.04 2.71 2.86 1xhbA1 ASP 161 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 1xhbA1 PHE 162 H 0.22 0.09 -0.10 -0.55 8.34 8.00 1xhbA1 PHE 162 HA -0.05 0.09 0.31 -0.75 4.62 4.22 1xhbA1 PHE 162 HB2 -0.23 0.06 0.05 -0.04 3.15 3.00 1xhbA1 PHE 162 HB3 -0.13 0.01 0.09 -0.04 3.06 2.99 1xhbA1 PHE 162 HD2 0.38 0.02 -0.13 -0.04 7.28 7.51 1xhbA1 PHE 162 HE2 0.07 0.10 -0.12 -0.04 7.38 7.39 1xhbA1 PHE 162 HZ 0.04 0.18 -0.20 -0.04 7.32 7.30 1xhbA1 LEU 163 H -0.59 0.29 -0.49 -0.55 8.37 7.03 1xhbA1 LEU 163 HA -0.00 0.10 0.42 -0.75 4.35 4.11 1xhbA1 LEU 163 HB2 -0.32 0.16 0.07 -0.04 1.64 1.51 1xhbA1 LEU 163 HB3 0.01 0.00 -0.06 -0.04 1.64 1.55 1xhbA1 LEU 163 HG -0.20 -0.09 -0.03 -0.04 1.64 1.27 1xhbA1 LEU 163 HD13 -0.27 0.03 -0.12 -0.04 0.93 0.53 1xhbA1 LEU 163 HD23 -0.79 -0.03 -0.07 -0.04 0.89 -0.04 1xhbA1 LYS 164 H -0.01 0.41 -0.20 -0.55 8.42 8.06 1xhbA1 LYS 164 HA 0.07 0.12 0.47 -0.75 4.32 4.22 1xhbA1 LYS 164 HB2 0.03 0.10 0.23 -0.04 1.87 2.18 1xhbA1 LYS 164 HB3 0.04 0.01 0.11 -0.04 1.79 1.90 1xhbA1 LYS 164 HG2 0.03 0.02 -0.08 -0.04 1.46 1.39 1xhbA1 LYS 164 HG3 -0.00 -0.05 -0.11 -0.04 1.46 1.26 1xhbA1 LYS 164 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.59 1xhbA1 LYS 164 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 1xhbA1 LYS 164 HE2 0.02 0.03 -0.14 -0.04 2.99 2.85 1xhbA1 LYS 164 HE3 -0.00 -0.08 -0.36 -0.04 2.99 2.50 1xhbA1 ARG 165 H 0.05 0.14 0.12 -0.55 8.46 8.22 1xhbA1 ARG 165 HA 0.08 0.13 0.53 -0.75 4.34 4.32 1xhbA1 ARG 165 HB2 0.05 0.04 0.05 -0.04 1.90 2.00 1xhbA1 ARG 165 HB3 0.05 0.03 0.07 -0.04 1.80 1.91 1xhbA1 ARG 165 HG2 0.04 -0.02 0.12 -0.04 1.67 1.76 1xhbA1 ARG 165 HG3 0.03 0.04 0.04 -0.04 1.67 1.73 1xhbA1 ARG 165 HD2 0.05 -0.04 -0.18 -0.04 3.22 3.00 1xhbA1 ARG 165 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 1xhbA1 PRO 166 HA 0.13 0.05 0.39 -0.51 4.44 4.50 1xhbA1 PRO 166 HB2 0.13 0.28 0.07 -0.04 2.28 2.72 1xhbA1 PRO 166 HB3 -0.09 0.02 0.05 -0.04 2.02 1.96 1xhbA1 PRO 166 HG2 0.01 -0.02 0.00 -0.04 2.03 1.97 1xhbA1 PRO 166 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 1xhbA1 PRO 166 HD2 0.08 0.14 -0.05 -0.04 3.68 3.81 1xhbA1 PRO 166 HD3 0.05 0.03 0.13 -0.04 3.65 3.82 1xhbA1 LEU 167 H 0.31 0.23 -0.48 -0.55 8.37 7.87 1xhbA1 LEU 167 HA 0.40 0.01 0.35 -0.75 4.35 4.37 1xhbA1 LEU 167 HB2 0.25 -0.05 0.08 -0.04 1.64 1.88 1xhbA1 LEU 167 HB3 0.16 0.26 0.04 -0.04 1.64 2.06 1xhbA1 LEU 167 HG 0.05 0.01 -0.27 -0.04 1.64 1.39 1xhbA1 LEU 167 HD13 -0.29 -0.02 -0.05 -0.04 0.93 0.52 1xhbA1 LEU 167 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1xhbA1 GLU 168 H 0.15 0.38 -0.12 -0.55 8.60 8.46 1xhbA1 GLU 168 HA 0.10 0.02 0.37 -0.75 4.29 4.02 1xhbA1 GLU 168 HB2 0.09 0.02 0.17 -0.04 2.09 2.33 1xhbA1 GLU 168 HB3 0.08 -0.03 0.08 -0.04 1.99 2.07 1xhbA1 GLU 168 HG2 0.09 -0.04 0.10 -0.04 2.34 2.45 1xhbA1 GLU 168 HG3 0.10 0.37 0.23 -0.04 2.34 3.01 1xhbA1 SER 169 H 0.14 0.73 -0.14 -0.55 8.46 8.65 1xhbA1 SER 169 HA 0.08 -0.04 0.32 -0.75 4.49 4.10 1xhbA1 SER 169 HB2 0.17 0.10 0.20 -0.04 3.95 4.38 1xhbA1 SER 169 HB3 0.10 -0.05 -0.00 -0.04 3.93 3.93 1xhbA1 TYR 170 H 0.35 0.75 0.01 -0.55 8.29 8.85 1xhbA1 TYR 170 HA 0.13 -0.03 0.39 -0.75 4.56 4.29 1xhbA1 TYR 170 HB2 0.40 -0.08 0.11 -0.04 3.06 3.45 1xhbA1 TYR 170 HB3 0.30 0.05 0.14 -0.04 2.98 3.42 1xhbA1 TYR 170 HD2 0.11 0.00 -0.17 -0.04 7.15 7.06 1xhbA1 TYR 170 HE2 0.04 -0.03 -0.04 -0.04 6.85 6.79 1xhbA1 VAL 171 H 0.19 0.65 -0.27 -0.55 8.24 8.26 1xhbA1 VAL 171 HA 0.04 -0.02 0.36 -0.75 4.13 3.76 1xhbA1 VAL 171 HB 0.07 0.08 0.20 -0.04 2.12 2.43 1xhbA1 VAL 171 HG13 -0.01 -0.05 -0.21 -0.04 0.97 0.66 1xhbA1 VAL 171 HG23 0.05 -0.00 -0.10 -0.04 0.95 0.85 1xhbA1 LYS 172 H 0.03 0.51 0.09 -0.55 8.42 8.50 1xhbA1 LYS 172 HA -0.00 0.01 0.41 -0.75 4.32 3.98 1xhbA1 LYS 172 HB2 0.03 0.13 0.15 -0.04 1.87 2.14 1xhbA1 LYS 172 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1xhbA1 LYS 172 HG2 0.04 0.03 0.12 -0.04 1.46 1.61 1xhbA1 LYS 172 HG3 0.04 -0.05 0.07 -0.04 1.46 1.48 1xhbA1 LYS 172 HD2 0.04 -0.05 0.05 -0.04 1.69 1.69 1xhbA1 LYS 172 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 1xhbA1 LYS 172 HE2 0.01 0.05 0.14 -0.04 2.99 3.16 1xhbA1 LYS 172 HE3 0.03 0.02 0.11 -0.04 2.99 3.11 1xhbA1 LYS 173 H -0.07 0.27 -0.87 -0.55 8.42 7.20 1xhbA1 LYS 173 HA -0.05 0.09 0.90 -0.75 4.32 4.51 1xhbA1 LYS 173 HB2 -0.07 0.06 0.05 -0.04 1.87 1.87 1xhbA1 LYS 173 HB3 -0.15 -0.00 0.24 -0.04 1.79 1.84 1xhbA1 LYS 173 HG2 -0.04 -0.08 0.01 -0.04 1.46 1.31 1xhbA1 LYS 173 HG3 -0.05 -0.03 -0.01 -0.04 1.46 1.33 1xhbA1 LYS 173 HD2 -0.02 0.13 -0.05 -0.04 1.69 1.70 1xhbA1 LYS 173 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.52 1xhbA1 LYS 173 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1xhbA1 LYS 173 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1xhbA1 LEU 174 H -0.05 0.38 0.02 -0.55 8.37 8.17 1xhbA1 LEU 174 HA -0.04 -0.07 0.33 -0.75 4.35 3.81 1xhbA1 LEU 174 HB2 -0.02 -0.16 0.06 -0.04 1.64 1.48 1xhbA1 LEU 174 HB3 -0.07 0.10 0.33 -0.04 1.64 1.96 1xhbA1 LEU 174 HG -0.12 0.17 -0.52 -0.04 1.64 1.12 1xhbA1 LEU 174 HD13 -0.06 -0.06 -0.09 -0.04 0.93 0.69 1xhbA1 LEU 174 HD23 -0.06 -0.06 -0.05 -0.04 0.89 0.67 1xhbA1 LYS 175 H -0.00 0.00 0.12 -0.55 8.42 7.98 1xhbA1 LYS 175 HA -0.00 -0.00 0.35 -0.75 4.32 3.91 1xhbA1 LYS 175 HB2 0.01 -0.15 0.19 -0.04 1.87 1.88 1xhbA1 LYS 175 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 1xhbA1 LYS 175 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 1xhbA1 LYS 175 HG3 0.01 -0.01 0.12 -0.04 1.46 1.54 1xhbA1 LYS 175 HD2 0.01 0.00 0.21 -0.04 1.69 1.87 1xhbA1 LYS 175 HD3 0.04 0.02 0.07 -0.04 1.68 1.77 1xhbA1 LYS 175 HE2 0.04 0.01 0.04 -0.04 2.99 3.04 1xhbA1 LYS 175 HE3 0.02 -0.01 0.07 -0.04 2.99 3.03 1xhbA1 VAL 176 H -0.01 -0.01 -0.01 -0.55 8.24 7.66 1xhbA1 VAL 176 HA -0.02 0.16 0.56 -0.75 4.13 4.07 1xhbA1 VAL 176 HB -0.03 -0.07 -0.03 -0.04 2.12 1.95 1xhbA1 VAL 176 HG13 -0.04 0.05 -0.22 -0.04 0.97 0.72 1xhbA1 VAL 176 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1xhbA1 PRO 177 HA -0.10 0.13 0.58 -0.51 4.44 4.54 1xhbA1 PRO 177 HB2 -0.13 -0.05 0.04 -0.04 2.28 2.09 1xhbA1 PRO 177 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 1xhbA1 PRO 177 HG2 -0.06 -0.12 0.36 -0.04 2.03 2.17 1xhbA1 PRO 177 HG3 -0.00 0.05 0.19 -0.04 2.03 2.22 1xhbA1 PRO 177 HD2 -0.03 0.13 0.29 -0.04 3.68 4.03 1xhbA1 PRO 177 HD3 -0.02 0.16 0.28 -0.04 3.65 4.04 1xhbA1 VAL 178 H -0.17 0.29 0.17 -0.55 8.24 7.99 1xhbA1 VAL 178 HA -0.26 0.25 1.10 -0.75 4.13 4.47 1xhbA1 VAL 178 HB -0.08 0.05 0.04 -0.04 2.12 2.09 1xhbA1 VAL 178 HG13 -0.06 -0.03 -0.20 -0.04 0.97 0.65 1xhbA1 VAL 178 HG23 -0.09 0.04 -0.21 -0.04 0.95 0.64 1xhbA1 HIS 179 H -0.20 0.56 0.37 -0.55 8.41 8.60 1xhbA1 HIS 179 HA 0.02 0.18 0.90 -0.75 4.63 4.97 1xhbA1 HIS 179 HB2 0.00 -0.05 0.03 -0.04 3.26 3.20 1xhbA1 HIS 179 HB3 0.01 -0.03 0.03 -0.04 3.20 3.16 1xhbA1 HIS 179 HD2 -0.01 -0.01 -0.13 -0.04 6.97 6.78 1xhbA1 HIS 179 HE1 -0.00 0.02 -0.10 -0.04 7.75 7.62 1xhbA1 VAL 180 H 0.12 0.18 0.11 -0.55 8.24 8.10 1xhbA1 VAL 180 HA 0.09 0.33 1.21 -0.75 4.13 5.01 1xhbA1 VAL 180 HB 0.09 -0.04 0.20 -0.04 2.12 2.33 1xhbA1 VAL 180 HG13 0.15 -0.00 -0.08 -0.04 0.97 0.99 1xhbA1 VAL 180 HG23 0.09 0.01 -0.23 -0.04 0.95 0.78 1xhbA1 ILE 181 H 0.04 0.38 0.16 -0.55 8.25 8.28 1xhbA1 ILE 181 HA 0.01 0.09 0.60 -0.75 4.18 4.13 1xhbA1 ILE 181 HB -0.00 0.03 0.03 -0.04 1.89 1.91 1xhbA1 ILE 181 HG12 0.02 -0.03 -0.11 -0.04 1.49 1.33 1xhbA1 ILE 181 HG13 0.00 0.05 -0.10 -0.04 1.21 1.12 1xhbA1 ILE 181 HG23 -0.03 -0.03 -0.28 -0.04 0.93 0.54 1xhbA1 ILE 181 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1xhbA1 ARG 182 H -0.02 0.20 0.17 -0.55 8.46 8.26 1xhbA1 ARG 182 HA -0.08 0.18 1.18 -0.75 4.34 4.86 1xhbA1 ARG 182 HB2 -0.01 0.00 0.08 -0.04 1.90 1.94 1xhbA1 ARG 182 HB3 -0.02 0.04 -0.10 -0.04 1.80 1.68 1xhbA1 ARG 182 HG2 -0.01 -0.01 -0.09 -0.04 1.67 1.52 1xhbA1 ARG 182 HG3 0.02 0.11 -0.26 -0.04 1.67 1.50 1xhbA1 ARG 182 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 1xhbA1 ARG 182 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.11 1xhbA1 MET 183 H -0.10 0.58 0.27 -0.55 8.47 8.68 1xhbA1 MET 183 HA -0.05 0.07 0.52 -0.75 4.52 4.30 1xhbA1 MET 183 HB2 -0.11 0.13 0.21 -0.04 2.15 2.33 1xhbA1 MET 183 HB3 -0.09 -0.06 -0.19 -0.04 2.03 1.65 1xhbA1 MET 183 HG2 -0.11 -0.10 -0.12 -0.04 2.63 2.26 1xhbA1 MET 183 HG3 -0.08 0.05 -0.11 -0.04 2.56 2.39 1xhbA1 MET 183 HE3 -0.06 -0.01 -0.21 -0.04 2.10 1.78 1xhbA1 GLU 184 H -0.03 0.15 0.14 -0.55 8.60 8.32 1xhbA1 GLU 184 HA -0.01 0.07 0.33 -0.75 4.29 3.93 1xhbA1 GLU 184 HB2 -0.02 -0.00 0.18 -0.04 2.09 2.20 1xhbA1 GLU 184 HB3 -0.01 0.02 0.01 -0.04 1.99 1.97 1xhbA1 GLU 184 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1xhbA1 GLU 184 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.31 1xhbA1 GLN 185 H -0.03 0.15 -0.10 -0.55 8.47 7.94 1xhbA1 GLN 185 HA -0.01 0.16 0.85 -0.75 4.36 4.60 1xhbA1 GLN 185 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 1xhbA1 GLN 185 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 1xhbA1 GLN 185 HG2 0.01 -0.00 -0.03 -0.04 2.40 2.34 1xhbA1 GLN 185 HG3 0.01 0.16 -0.10 -0.04 2.39 2.41 1xhbA1 GLN 185 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.85 1xhbA1 GLN 185 HE22 0.00 0.05 -0.09 -0.04 7.69 7.62 1xhbA1 ARG 186 H -0.02 0.18 0.01 -0.55 8.46 8.08 1xhbA1 ARG 186 HA -0.13 -0.01 0.23 -0.75 4.34 3.68 1xhbA1 ARG 186 HB2 0.01 0.06 0.09 -0.04 1.90 2.02 1xhbA1 ARG 186 HB3 -0.01 0.01 -0.05 -0.04 1.80 1.71 1xhbA1 ARG 186 HG2 -0.10 -0.01 -0.12 -0.04 1.67 1.40 1xhbA1 ARG 186 HG3 -0.48 -0.06 -0.30 -0.04 1.67 0.78 1xhbA1 ARG 186 HD2 -0.22 0.12 0.05 -0.04 3.22 3.13 1xhbA1 ARG 186 HD3 0.01 0.02 0.01 -0.04 3.22 3.23 1xhbA1 SER 187 H -0.24 -0.02 0.06 -0.55 8.46 7.72 1xhbA1 SER 187 HA -0.24 0.39 1.38 -0.75 4.49 5.27 1xhbA1 SER 187 HB2 -0.14 -0.07 -0.13 -0.04 3.95 3.57 1xhbA1 SER 187 HB3 -0.16 -0.03 -0.10 -0.04 3.93 3.60 1xhbA1 GLY 188 H -0.29 0.03 0.11 -0.55 8.43 7.73 1xhbA1 GLY 188 HA2 -0.37 0.15 0.37 -0.51 4.01 3.65 1xhbA1 GLY 188 HA3 -0.34 0.22 0.97 -0.51 4.01 4.34 1xhbA1 LEU 189 H -0.18 0.27 0.14 -0.55 8.37 8.05 1xhbA1 LEU 189 HA -0.14 0.07 0.37 -0.75 4.35 3.90 1xhbA1 LEU 189 HB2 -0.10 0.03 0.09 -0.04 1.64 1.61 1xhbA1 LEU 189 HB3 -0.18 0.01 0.07 -0.04 1.64 1.50 1xhbA1 LEU 189 HG -0.17 0.02 -0.19 -0.04 1.64 1.25 1xhbA1 LEU 189 HD13 -0.05 0.00 -0.00 -0.04 0.93 0.84 1xhbA1 LEU 189 HD23 -0.08 0.04 -0.11 -0.04 0.89 0.70 1xhbA1 ILE 190 H -0.25 0.14 -0.07 -0.55 8.25 7.52 1xhbA1 ILE 190 HA -0.53 0.12 0.28 -0.75 4.18 3.30 1xhbA1 ILE 190 HB -0.21 -0.01 0.00 -0.04 1.89 1.63 1xhbA1 ILE 190 HG12 -0.72 0.04 -0.01 -0.04 1.49 0.76 1xhbA1 ILE 190 HG13 -0.33 -0.09 0.06 -0.04 1.21 0.82 1xhbA1 ILE 190 HG23 -0.24 0.03 -0.27 -0.04 0.93 0.40 1xhbA1 ILE 190 HD13 -0.16 0.04 -0.05 -0.04 0.88 0.67 1xhbA1 ARG 191 H -0.17 0.12 -0.32 -0.55 8.46 7.54 1xhbA1 ARG 191 HA -0.06 0.07 0.29 -0.75 4.34 3.88 1xhbA1 ARG 191 HB2 -0.15 0.03 -0.18 -0.04 1.90 1.56 1xhbA1 ARG 191 HB3 -0.11 -0.00 -0.20 -0.04 1.80 1.45 1xhbA1 ARG 191 HG2 -0.10 0.06 -0.00 -0.04 1.67 1.59 1xhbA1 ARG 191 HG3 -0.07 -0.01 0.01 -0.04 1.67 1.56 1xhbA1 ARG 191 HD2 -0.08 -0.09 -0.05 -0.04 3.22 2.96 1xhbA1 ARG 191 HD3 -0.13 0.03 0.01 -0.04 3.22 3.09 1xhbA1 ALA 192 H -0.13 0.43 -0.35 -0.55 8.40 7.81 1xhbA1 ALA 192 HA -0.07 0.02 0.39 -0.75 4.34 3.93 1xhbA1 ALA 192 HB3 -0.11 -0.00 0.03 -0.04 1.41 1.28 1xhbA1 ARG 193 H -0.09 0.71 -0.07 -0.55 8.46 8.46 1xhbA1 ARG 193 HA 0.12 0.02 0.37 -0.75 4.34 4.09 1xhbA1 ARG 193 HB2 -0.15 0.06 0.10 -0.04 1.90 1.87 1xhbA1 ARG 193 HB3 -0.17 0.01 -0.10 -0.04 1.80 1.49 1xhbA1 ARG 193 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.60 1xhbA1 ARG 193 HG3 -0.12 -0.01 -0.01 -0.04 1.67 1.48 1xhbA1 ARG 193 HD2 -0.35 -0.06 -0.13 -0.04 3.22 2.64 1xhbA1 ARG 193 HD3 -1.09 0.03 -0.07 -0.04 3.22 2.04 1xhbA1 LEU 194 H 0.05 0.64 -0.15 -0.55 8.37 8.36 1xhbA1 LEU 194 HA 0.27 0.03 0.35 -0.75 4.35 4.25 1xhbA1 LEU 194 HB2 0.05 0.13 0.12 -0.04 1.64 1.89 1xhbA1 LEU 194 HB3 0.06 0.01 -0.07 -0.04 1.64 1.59 1xhbA1 LEU 194 HG 0.07 0.01 -0.02 -0.04 1.64 1.65 1xhbA1 LEU 194 HD13 0.32 -0.02 -0.06 -0.04 0.93 1.13 1xhbA1 LEU 194 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.76 1xhbA1 LYS 195 H 0.03 0.43 -0.30 -0.55 8.42 8.03 1xhbA1 LYS 195 HA 0.03 0.05 0.40 -0.75 4.32 4.04 1xhbA1 LYS 195 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 1xhbA1 LYS 195 HB3 -0.01 0.06 0.12 -0.04 1.79 1.92 1xhbA1 LYS 195 HG2 -0.02 -0.06 -0.11 -0.04 1.46 1.22 1xhbA1 LYS 195 HG3 -0.01 -0.00 -0.33 -0.04 1.46 1.08 1xhbA1 LYS 195 HD2 0.01 0.01 0.07 -0.04 1.69 1.73 1xhbA1 LYS 195 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1xhbA1 LYS 195 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.83 1xhbA1 LYS 195 HE3 -0.01 -0.01 -0.13 -0.04 2.99 2.81 1xhbA1 GLY 196 H 0.05 0.64 -0.08 -0.55 8.43 8.49 1xhbA1 GLY 196 HA2 0.03 0.00 0.32 -0.51 4.01 3.84 1xhbA1 GLY 196 HA3 0.04 0.03 0.22 -0.51 4.01 3.80 1xhbA1 ALA 197 H 0.13 0.32 -0.68 -0.55 8.40 7.61 1xhbA1 ALA 197 HA 0.02 0.05 0.59 -0.75 4.34 4.24 1xhbA1 ALA 197 HB3 0.26 0.03 0.04 -0.04 1.41 1.70 1xhbA1 ALA 198 H 0.09 0.44 0.00 -0.55 8.40 8.39 1xhbA1 ALA 198 HA 0.06 0.05 0.40 -0.75 4.34 4.09 1xhbA1 ALA 198 HB3 0.04 -0.01 0.10 -0.04 1.41 1.51 1xhbA1 VAL 199 H 0.03 0.07 -0.74 -0.55 8.24 7.06 1xhbA1 VAL 199 HA -0.00 0.10 0.62 -0.75 4.13 4.09 1xhbA1 VAL 199 HB 0.02 0.04 -0.03 -0.04 2.12 2.11 1xhbA1 VAL 199 HG13 -0.02 -0.04 -0.13 -0.04 0.97 0.74 1xhbA1 VAL 199 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.86 1xhbA1 SER 200 H 0.01 0.18 -0.24 -0.55 8.46 7.86 1xhbA1 SER 200 HA 0.02 -0.03 0.41 -0.75 4.49 4.14 1xhbA1 SER 200 HB2 -0.05 -0.24 0.11 -0.04 3.95 3.74 1xhbA1 SER 200 HB3 -0.04 0.06 0.12 -0.04 3.93 4.03 1xhbA1 ARG 201 H -0.00 -0.03 0.13 -0.55 8.46 8.01 1xhbA1 ARG 201 HA -0.01 0.28 0.81 -0.75 4.34 4.67 1xhbA1 ARG 201 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.93 1xhbA1 ARG 201 HB3 -0.00 0.10 -0.13 -0.04 1.80 1.73 1xhbA1 ARG 201 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.57 1xhbA1 ARG 201 HG3 0.00 -0.02 -0.23 -0.04 1.67 1.37 1xhbA1 ARG 201 HD2 0.02 0.01 -0.06 -0.04 3.22 3.14 1xhbA1 ARG 201 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 1xhbA1 GLY 202 H -0.04 -0.04 0.03 -0.55 8.43 7.84 1xhbA1 GLY 202 HA2 -0.03 0.10 0.45 -0.51 4.01 4.01 1xhbA1 GLY 202 HA3 -0.06 -0.04 0.17 -0.51 4.01 3.57 1xhbA1 GLN 203 H -0.04 0.20 0.27 -0.55 8.47 8.34 1xhbA1 GLN 203 HA -0.02 0.08 0.47 -0.75 4.36 4.14 1xhbA1 GLN 203 HB2 -0.02 0.02 0.20 -0.04 2.15 2.30 1xhbA1 GLN 203 HB3 -0.04 0.00 0.18 -0.04 2.02 2.12 1xhbA1 GLN 203 HG2 -0.02 0.04 0.06 -0.04 2.40 2.44 1xhbA1 GLN 203 HG3 -0.02 -0.04 -0.04 -0.04 2.39 2.25 1xhbA1 GLN 203 HE21 0.01 -0.02 0.09 -0.04 6.97 7.01 1xhbA1 GLN 203 HE22 0.00 0.01 0.09 -0.04 7.69 7.75 1xhbA1 VAL 204 H -0.08 0.44 -0.01 -0.55 8.24 8.04 1xhbA1 VAL 204 HA -0.07 0.11 1.03 -0.75 4.13 4.44 1xhbA1 VAL 204 HB -0.07 0.01 -0.18 -0.04 2.12 1.84 1xhbA1 VAL 204 HG13 -0.09 0.01 -0.27 -0.04 0.97 0.58 1xhbA1 VAL 204 HG23 -0.13 -0.02 -0.36 -0.04 0.95 0.41 1xhbA1 ILE 205 H -0.18 0.58 0.24 -0.55 8.25 8.33 1xhbA1 ILE 205 HA -0.29 0.09 0.87 -0.75 4.18 4.09 1xhbA1 ILE 205 HB -0.48 -0.00 0.12 -0.04 1.89 1.48 1xhbA1 ILE 205 HG12 -0.21 0.04 0.02 -0.04 1.49 1.29 1xhbA1 ILE 205 HG13 -0.16 -0.05 -0.16 -0.04 1.21 0.80 1xhbA1 ILE 205 HG23 -1.08 0.02 -0.18 -0.04 0.93 -0.36 1xhbA1 ILE 205 HD13 -0.07 0.02 -0.02 -0.04 0.88 0.77 1xhbA1 THR 206 H -0.34 0.38 0.12 -0.55 8.28 7.89 1xhbA1 THR 206 HA -0.34 0.24 1.10 -0.75 4.39 4.63 1xhbA1 THR 206 HB -0.07 -0.08 0.01 -0.04 4.32 4.14 1xhbA1 THR 206 HG23 0.14 0.00 -0.28 -0.04 1.22 1.04 1xhbA1 PHE 207 H -0.35 0.79 0.39 -0.55 8.34 8.62 1xhbA1 PHE 207 HA -0.16 0.29 1.10 -0.75 4.62 5.10 1xhbA1 PHE 207 HB2 -0.62 -0.02 0.21 -0.04 3.15 2.68 1xhbA1 PHE 207 HB3 -0.18 0.03 0.06 -0.04 3.06 2.94 1xhbA1 PHE 207 HD2 -0.87 0.08 -0.02 -0.04 7.28 6.42 1xhbA1 PHE 207 HE2 -0.48 0.02 -0.10 -0.04 7.38 6.78 1xhbA1 PHE 207 HZ -0.46 0.00 -0.13 -0.04 7.32 6.69 1xhbA1 LEU 208 H 0.05 0.59 0.39 -0.55 8.37 8.85 1xhbA1 LEU 208 HA 0.03 0.13 0.77 -0.75 4.35 4.52 1xhbA1 LEU 208 HB2 -0.04 0.01 -0.12 -0.04 1.64 1.44 1xhbA1 LEU 208 HB3 -0.07 -0.03 0.03 -0.04 1.64 1.53 1xhbA1 LEU 208 HG 0.01 -0.04 -0.59 -0.04 1.64 0.97 1xhbA1 LEU 208 HD13 -0.15 -0.01 -0.18 -0.04 0.93 0.55 1xhbA1 LEU 208 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.78 1xhbA1 ASP 209 H -0.06 0.11 0.08 -0.55 8.40 7.99 1xhbA1 ASP 209 HA -0.10 0.20 0.83 -0.75 4.63 4.80 1xhbA1 ASP 209 HB2 -0.49 0.01 -0.02 -0.04 2.71 2.17 1xhbA1 ASP 209 HB3 -0.76 -0.09 0.14 -0.04 2.70 1.96 1xhbA1 ALA 210 H -0.20 0.19 0.18 -0.55 8.40 8.02 1xhbA1 ALA 210 HA -0.08 0.18 0.42 -0.75 4.34 4.10 1xhbA1 ALA 210 HB3 0.06 0.00 0.07 -0.04 1.41 1.50 1xhbA1 HIS 211 H -0.81 0.01 -0.58 -0.55 8.41 6.49 1xhbA1 HIS 211 HA -0.07 0.27 0.79 -0.75 4.63 4.87 1xhbA1 HIS 211 HB2 -0.20 -0.03 0.17 -0.04 3.26 3.16 1xhbA1 HIS 211 HB3 -0.08 -0.02 -0.06 -0.04 3.20 3.00 1xhbA1 HIS 211 HD2 -1.27 -0.04 0.11 -0.04 6.97 5.72 1xhbA1 HIS 211 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 1xhbA1 CYS 212 H -0.10 0.28 -0.15 -0.55 8.50 7.99 1xhbA1 CYS 212 HA -0.04 0.19 0.79 -0.75 4.58 4.76 1xhbA1 CYS 212 HB2 -0.12 0.02 -0.06 -0.04 2.97 2.77 1xhbA1 CYS 212 HB3 -0.08 0.04 0.03 -0.04 2.97 2.92 1xhbA1 GLU 213 H -0.01 0.35 0.04 -0.55 8.60 8.44 1xhbA1 GLU 213 HA -0.08 0.18 0.66 -0.75 4.29 4.30 1xhbA1 GLU 213 HB2 0.20 -0.14 -0.05 -0.04 2.09 2.05 1xhbA1 GLU 213 HB3 0.02 0.11 -0.10 -0.04 1.99 1.98 1xhbA1 GLU 213 HG2 0.02 0.22 -0.22 -0.04 2.34 2.33 1xhbA1 GLU 213 HG3 0.09 -0.12 -0.56 -0.04 2.34 1.72 1xhbA1 CYS 214 H -0.26 0.18 0.03 -0.55 8.50 7.90 1xhbA1 CYS 214 HA -0.41 0.01 0.62 -0.75 4.58 4.05 1xhbA1 CYS 214 HB2 -0.54 0.14 -0.10 -0.04 2.97 2.43 1xhbA1 CYS 214 HB3 -1.75 0.06 0.01 -0.04 2.97 1.25 1xhbA1 THR 215 H -0.07 0.31 0.30 -0.55 8.28 8.27 1xhbA1 THR 215 HA -0.01 0.13 0.63 -0.75 4.39 4.38 1xhbA1 THR 215 HB 0.23 0.08 0.11 -0.04 4.32 4.70 1xhbA1 THR 215 HG23 0.08 0.07 0.09 -0.04 1.22 1.42 1xhbA1 ALA 216 H 0.06 0.10 0.16 -0.55 8.40 8.17 1xhbA1 ALA 216 HA 0.15 0.14 0.63 -0.75 4.34 4.51 1xhbA1 ALA 216 HB3 0.06 0.01 0.11 -0.04 1.41 1.55 1xhbA1 GLY 217 H 0.17 0.24 0.28 -0.55 8.43 8.58 1xhbA1 GLY 217 HA2 0.07 -0.02 0.36 -0.51 4.01 3.90 1xhbA1 GLY 217 HA3 0.12 0.16 0.51 -0.51 4.01 4.29 1xhbA1 TRP 218 H 0.44 0.32 -0.06 -0.55 7.97 8.12 1xhbA1 TRP 218 HA 0.03 0.08 0.54 -0.75 4.62 4.51 1xhbA1 TRP 218 HB2 0.04 -0.03 0.03 -0.04 3.23 3.23 1xhbA1 TRP 218 HB3 0.05 0.07 0.12 -0.04 3.23 3.43 1xhbA1 TRP 218 HD1 0.01 0.30 0.17 -0.04 7.22 7.66 1xhbA1 TRP 218 HE1 -0.01 0.09 -0.31 -0.04 10.20 9.92 1xhbA1 TRP 218 HE3 0.00 -0.02 -0.23 -0.04 7.59 7.30 1xhbA1 TRP 218 HZ2 -0.04 0.08 -0.07 -0.04 7.44 7.37 1xhbA1 TRP 218 HZ3 -0.04 -0.01 -0.18 -0.04 7.13 6.87 1xhbA1 TRP 218 HH2 -0.06 -0.01 -0.13 -0.04 7.19 6.95 1xhbA1 LEU 219 H -1.04 0.13 0.00 -0.55 8.37 6.92 1xhbA1 LEU 219 HA -1.04 0.11 0.49 -0.75 4.35 3.15 1xhbA1 LEU 219 HB2 -1.94 0.05 0.07 -0.04 1.64 -0.22 1xhbA1 LEU 219 HB3 -0.68 -0.01 0.11 -0.04 1.64 1.02 1xhbA1 LEU 219 HG -0.51 0.01 -0.18 -0.04 1.64 0.92 1xhbA1 LEU 219 HD13 -0.94 -0.01 -0.05 -0.04 0.93 -0.12 1xhbA1 LEU 219 HD23 -0.37 0.03 -0.11 -0.04 0.89 0.41 1xhbA1 GLU 220 H -0.33 0.09 -0.06 -0.55 8.60 7.75 1xhbA1 GLU 220 HA -0.31 0.04 0.32 -0.75 4.29 3.58 1xhbA1 GLU 220 HB2 -0.20 0.12 0.02 -0.04 2.09 1.99 1xhbA1 GLU 220 HB3 -0.19 0.02 -0.01 -0.04 1.99 1.77 1xhbA1 GLU 220 HG2 0.02 0.06 0.04 -0.04 2.34 2.41 1xhbA1 GLU 220 HG3 -0.13 -0.01 0.06 -0.04 2.34 2.22 1xhbA1 PRO 221 HA -0.83 0.07 0.41 -0.51 4.44 3.58 1xhbA1 PRO 221 HB2 -0.09 -0.05 -0.11 -0.04 2.28 1.99 1xhbA1 PRO 221 HB3 -0.11 0.04 -0.01 -0.04 2.02 1.90 1xhbA1 PRO 221 HG2 -0.10 0.11 -0.15 -0.04 2.03 1.85 1xhbA1 PRO 221 HG3 0.00 0.21 -0.17 -0.04 2.03 2.02 1xhbA1 PRO 221 HD2 -0.22 -0.09 -0.47 -0.04 3.68 2.85 1xhbA1 PRO 221 HD3 -0.20 0.12 -0.04 -0.04 3.65 3.49 1xhbA1 LEU 222 H -0.25 0.33 -0.36 -0.55 8.37 7.54 1xhbA1 LEU 222 HA -0.09 0.01 0.38 -0.75 4.35 3.90 1xhbA1 LEU 222 HB2 -0.26 0.14 0.14 -0.04 1.64 1.62 1xhbA1 LEU 222 HB3 -0.11 -0.05 -0.08 -0.04 1.64 1.36 1xhbA1 LEU 222 HG -0.07 0.27 0.06 -0.04 1.64 1.87 1xhbA1 LEU 222 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 1xhbA1 LEU 222 HD23 0.04 -0.03 -0.22 -0.04 0.89 0.64 1xhbA1 LEU 223 H -0.26 0.50 -0.03 -0.55 8.37 8.04 1xhbA1 LEU 223 HA -0.13 0.00 0.35 -0.75 4.35 3.82 1xhbA1 LEU 223 HB2 -0.20 0.04 0.03 -0.04 1.64 1.47 1xhbA1 LEU 223 HB3 -0.14 0.03 -0.02 -0.04 1.64 1.47 1xhbA1 LEU 223 HG -0.31 0.13 -0.02 -0.04 1.64 1.40 1xhbA1 LEU 223 HD13 -0.23 0.09 -0.04 -0.04 0.93 0.70 1xhbA1 LEU 223 HD23 -0.18 -0.03 -0.17 -0.04 0.89 0.46 1xhbA1 ALA 224 H -0.25 0.60 -0.18 -0.55 8.40 8.03 1xhbA1 ALA 224 HA -0.05 0.03 0.35 -0.75 4.34 3.91 1xhbA1 ALA 224 HB3 -0.17 0.02 0.04 -0.04 1.41 1.25 1xhbA1 ARG 225 H -0.09 0.39 -0.41 -0.55 8.46 7.80 1xhbA1 ARG 225 HA 0.04 0.03 0.42 -0.75 4.34 4.07 1xhbA1 ARG 225 HB2 -0.03 0.15 0.15 -0.04 1.90 2.12 1xhbA1 ARG 225 HB3 -0.02 0.06 0.07 -0.04 1.80 1.87 1xhbA1 ARG 225 HG2 0.02 -0.04 -0.12 -0.04 1.67 1.49 1xhbA1 ARG 225 HG3 0.05 -0.01 -0.07 -0.04 1.67 1.60 1xhbA1 ARG 225 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 1xhbA1 ARG 225 HD3 0.03 -0.06 -0.05 -0.04 3.22 3.11 1xhbA1 ILE 226 H -0.05 0.39 -0.08 -0.55 8.25 7.96 1xhbA1 ILE 226 HA -0.05 0.19 0.33 -0.75 4.18 3.90 1xhbA1 ILE 226 HB -0.06 0.07 0.06 -0.04 1.89 1.92 1xhbA1 ILE 226 HG12 -0.04 0.23 0.07 -0.04 1.49 1.70 1xhbA1 ILE 226 HG13 -0.04 0.11 0.04 -0.04 1.21 1.28 1xhbA1 ILE 226 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1xhbA1 ILE 226 HD13 -0.04 -0.05 -0.23 -0.04 0.88 0.52 1xhbA1 LYS 227 H -0.02 0.39 -0.53 -0.55 8.42 7.70 1xhbA1 LYS 227 HA -0.02 -0.01 0.42 -0.75 4.32 3.95 1xhbA1 LYS 227 HB2 -0.03 -0.03 0.05 -0.04 1.87 1.82 1xhbA1 LYS 227 HB3 0.01 0.12 0.07 -0.04 1.79 1.94 1xhbA1 LYS 227 HG2 0.02 -0.01 -0.18 -0.04 1.46 1.25 1xhbA1 LYS 227 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 1xhbA1 LYS 227 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.52 1xhbA1 LYS 227 HD3 0.02 -0.04 -0.17 -0.04 1.68 1.45 1xhbA1 LYS 227 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 1xhbA1 LYS 227 HE3 0.01 0.24 -0.23 -0.04 2.99 2.98 1xhbA1 HIS 228 H 0.10 0.41 -0.27 -0.55 8.41 8.10 1xhbA1 HIS 228 HA -0.01 0.00 0.54 -0.75 4.63 4.41 1xhbA1 HIS 228 HB2 0.01 -0.05 0.12 -0.04 3.26 3.31 1xhbA1 HIS 228 HB3 -0.01 0.22 0.22 -0.04 3.20 3.59 1xhbA1 HIS 228 HD2 -0.00 0.02 -0.11 -0.04 6.97 6.83 1xhbA1 HIS 228 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 1xhbA1 ASP 229 H -0.04 0.39 -0.34 -0.55 8.40 7.86 1xhbA1 ASP 229 HA -0.20 0.03 0.55 -0.75 4.63 4.25 1xhbA1 ASP 229 HB2 -0.37 0.10 -0.25 -0.04 2.71 2.15 1xhbA1 ASP 229 HB3 -0.09 -0.01 0.00 -0.04 2.70 2.57 1xhbA1 ARG 230 H -0.12 0.14 0.09 -0.55 8.46 8.01 1xhbA1 ARG 230 HA -0.10 0.20 0.50 -0.75 4.34 4.18 1xhbA1 ARG 230 HB2 -0.06 -0.09 0.08 -0.04 1.90 1.79 1xhbA1 ARG 230 HB3 -0.06 0.06 0.15 -0.04 1.80 1.90 1xhbA1 ARG 230 HG2 -0.10 -0.00 0.11 -0.04 1.67 1.64 1xhbA1 ARG 230 HG3 -0.14 0.03 -0.05 -0.04 1.67 1.46 1xhbA1 ARG 230 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 1xhbA1 ARG 230 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 1xhbA1 ARG 231 H -0.27 0.07 -0.34 -0.55 8.46 7.37 1xhbA1 ARG 231 HA -1.46 0.11 0.61 -0.75 4.34 2.84 1xhbA1 ARG 231 HB2 -0.28 0.04 0.02 -0.04 1.90 1.64 1xhbA1 ARG 231 HB3 -0.53 0.05 0.12 -0.04 1.80 1.40 1xhbA1 ARG 231 HG2 -0.35 0.01 -0.06 -0.04 1.67 1.23 1xhbA1 ARG 231 HG3 -0.23 -0.12 -0.04 -0.04 1.67 1.24 1xhbA1 ARG 231 HD2 0.01 0.08 -0.05 -0.04 3.22 3.22 1xhbA1 ARG 231 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 1xhbA1 THR 232 H -0.24 0.34 -0.49 -0.55 8.28 7.35 1xhbA1 THR 232 HA -0.19 0.23 0.98 -0.75 4.39 4.65 1xhbA1 THR 232 HB -0.07 0.01 -0.02 -0.04 4.32 4.20 1xhbA1 THR 232 HG23 -0.03 -0.02 -0.22 -0.04 1.22 0.90 1xhbA1 VAL 233 H -0.16 0.86 0.47 -0.55 8.24 8.86 1xhbA1 VAL 233 HA 0.05 0.18 0.99 -0.75 4.13 4.59 1xhbA1 VAL 233 HB -0.14 -0.06 0.13 -0.04 2.12 2.01 1xhbA1 VAL 233 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.87 1xhbA1 VAL 233 HG23 0.03 0.01 -0.10 -0.04 0.95 0.84 1xhbA1 VAL 234 H 0.10 0.52 0.34 -0.55 8.24 8.66 1xhbA1 VAL 234 HA 0.05 0.34 1.36 -0.75 4.13 5.12 1xhbA1 VAL 234 HB 0.04 -0.04 -0.04 -0.04 2.12 2.03 1xhbA1 VAL 234 HG13 0.00 0.02 -0.30 -0.04 0.97 0.65 1xhbA1 VAL 234 HG23 0.01 0.02 0.05 -0.04 0.95 1.00 1xhbA1 CYS 235 H 0.09 0.64 0.47 -0.55 8.50 9.16 1xhbA1 CYS 235 HA 0.18 0.18 1.00 -0.75 4.58 5.18 1xhbA1 CYS 235 HB2 0.14 -0.05 0.22 -0.04 2.97 3.24 1xhbA1 CYS 235 HB3 0.17 0.07 0.16 -0.04 2.97 3.33 1xhbA1 PRO 236 HA 0.07 0.19 0.56 -0.51 4.44 4.75 1xhbA1 PRO 236 HB2 0.15 -0.00 -0.38 -0.04 2.28 2.01 1xhbA1 PRO 236 HB3 0.22 0.01 -0.13 -0.04 2.02 2.08 1xhbA1 PRO 236 HG2 0.13 0.02 -0.31 -0.04 2.03 1.84 1xhbA1 PRO 236 HG3 0.17 -0.00 -0.16 -0.04 2.03 1.99 1xhbA1 PRO 236 HD2 0.17 0.21 0.14 -0.04 3.68 4.15 1xhbA1 PRO 236 HD3 0.18 0.12 0.01 -0.04 3.65 3.92 1xhbA1 ILE 237 H -0.12 1.09 0.36 -0.55 8.25 9.04 1xhbA1 ILE 237 HA 0.01 0.06 0.53 -0.75 4.18 4.02 1xhbA1 ILE 237 HB -0.78 -0.01 0.08 -0.04 1.89 1.14 1xhbA1 ILE 237 HG12 -0.05 0.04 -0.11 -0.04 1.49 1.34 1xhbA1 ILE 237 HG13 -0.15 0.06 -0.12 -0.04 1.21 0.96 1xhbA1 ILE 237 HG23 0.01 0.03 -0.40 -0.04 0.93 0.53 1xhbA1 ILE 237 HD13 -0.14 -0.01 -0.18 -0.04 0.88 0.51 1xhbA1 ILE 238 H 0.03 0.14 0.13 -0.55 8.25 7.99 1xhbA1 ILE 238 HA 0.11 0.31 0.79 -0.75 4.18 4.64 1xhbA1 ILE 238 HB 0.07 -0.07 0.17 -0.04 1.89 2.02 1xhbA1 ILE 238 HG12 0.15 0.04 -0.06 -0.04 1.49 1.58 1xhbA1 ILE 238 HG13 0.20 0.13 0.01 -0.04 1.21 1.50 1xhbA1 ILE 238 HG23 0.25 0.01 -0.14 -0.04 0.93 1.01 1xhbA1 ILE 238 HD13 0.37 -0.04 0.01 -0.04 0.88 1.18 1xhbA1 ASP 239 H 0.11 0.56 0.20 -0.55 8.40 8.73 1xhbA1 ASP 239 HA -0.01 0.02 0.62 -0.75 4.63 4.51 1xhbA1 ASP 239 HB2 -0.04 -0.04 -0.19 -0.04 2.71 2.40 1xhbA1 ASP 239 HB3 -0.31 0.07 -0.05 -0.04 2.70 2.37 1xhbA1 VAL 240 H -0.20 0.94 0.33 -0.55 8.24 8.77 1xhbA1 VAL 240 HA 0.20 0.30 1.10 -0.75 4.13 4.97 1xhbA1 VAL 240 HB -0.08 0.01 0.12 -0.04 2.12 2.12 1xhbA1 VAL 240 HG13 0.08 -0.03 -0.20 -0.04 0.97 0.78 1xhbA1 VAL 240 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.69 1xhbA1 ILE 241 H 0.04 0.59 0.20 -0.55 8.25 8.54 1xhbA1 ILE 241 HA -0.09 0.32 0.75 -0.75 4.18 4.40 1xhbA1 ILE 241 HB -0.11 -0.07 -0.32 -0.04 1.89 1.34 1xhbA1 ILE 241 HG12 0.09 0.10 -0.27 -0.04 1.49 1.36 1xhbA1 ILE 241 HG13 -0.14 -0.16 -0.45 -0.04 1.21 0.43 1xhbA1 ILE 241 HG23 -0.05 0.10 -0.24 -0.04 0.93 0.69 1xhbA1 ILE 241 HD13 0.11 0.01 -0.36 -0.04 0.88 0.60 1xhbA1 SER 242 H -0.05 0.50 0.05 -0.55 8.46 8.41 1xhbA1 SER 242 HA -0.07 0.09 0.50 -0.75 4.49 4.25 1xhbA1 SER 242 HB2 -0.04 -0.57 0.15 -0.04 3.95 3.45 1xhbA1 SER 242 HB3 -0.03 0.06 0.18 -0.04 3.93 4.10 1xhbA1 ASP 243 H -0.13 0.14 0.24 -0.55 8.40 8.10 1xhbA1 ASP 243 HA -0.70 0.22 0.59 -0.75 4.63 3.99 1xhbA1 ASP 243 HB2 -0.13 -0.11 0.11 -0.04 2.71 2.55 1xhbA1 ASP 243 HB3 -0.08 0.02 0.01 -0.04 2.70 2.61 1xhbA1 ASP 244 H -0.07 -0.15 -0.03 -0.55 8.40 7.59 1xhbA1 ASP 244 HA 0.09 0.25 0.73 -0.75 4.63 4.94 1xhbA1 ASP 244 HB2 0.04 0.09 -0.01 -0.04 2.71 2.79 1xhbA1 ASP 244 HB3 0.02 0.06 0.04 -0.04 2.70 2.78 1xhbA1 THR 245 H 0.05 -0.10 0.06 -0.55 8.28 7.74 1xhbA1 THR 245 HA 0.14 0.29 0.76 -0.75 4.39 4.84 1xhbA1 THR 245 HB 0.08 0.10 0.07 -0.04 4.32 4.52 1xhbA1 THR 245 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 1xhbA1 PHE 246 H 0.01 -0.20 -0.24 -0.55 8.34 7.36 1xhbA1 PHE 246 HA 0.02 0.36 0.29 -0.75 4.62 4.54 1xhbA1 PHE 246 HB2 0.02 0.29 -0.30 -0.04 3.15 3.11 1xhbA1 PHE 246 HB3 0.03 -0.03 0.13 -0.04 3.06 3.15 1xhbA1 PHE 246 HD2 0.01 -0.03 -0.43 -0.04 7.28 6.79 1xhbA1 PHE 246 HE2 -0.01 0.04 -0.08 -0.04 7.38 7.28 1xhbA1 PHE 246 HZ -0.02 -0.08 -0.03 -0.04 7.32 7.15 1xhbA1 GLU 247 H 0.09 -0.14 -0.29 -0.55 8.60 7.72 1xhbA1 GLU 247 HA 0.13 0.19 0.56 -0.75 4.29 4.42 1xhbA1 GLU 247 HB2 0.07 0.07 0.06 -0.04 2.09 2.26 1xhbA1 GLU 247 HB3 0.07 0.04 0.00 -0.04 1.99 2.07 1xhbA1 GLU 247 HG2 0.04 -0.21 0.01 -0.04 2.34 2.15 1xhbA1 GLU 247 HG3 0.04 0.06 -0.22 -0.04 2.34 2.17 1xhbA1 TYR 248 H 0.20 0.13 0.16 -0.55 8.29 8.23 1xhbA1 TYR 248 HA 0.03 0.29 0.82 -0.75 4.56 4.95 1xhbA1 TYR 248 HB2 0.03 0.04 0.07 -0.04 3.06 3.16 1xhbA1 TYR 248 HB3 0.01 -0.02 0.01 -0.04 2.98 2.94 1xhbA1 TYR 248 HD2 0.02 -0.01 -0.23 -0.04 7.15 6.89 1xhbA1 TYR 248 HE2 0.01 -0.03 -0.17 -0.04 6.85 6.61 1xhbA1 MET 249 H -0.41 0.54 0.22 -0.55 8.47 8.27 1xhbA1 MET 249 HA 0.02 0.10 0.78 -0.75 4.52 4.66 1xhbA1 MET 249 HB2 -0.06 -0.00 -0.10 -0.04 2.15 1.95 1xhbA1 MET 249 HB3 -0.08 -0.03 0.06 -0.04 2.03 1.94 1xhbA1 MET 249 HG2 -0.02 0.04 0.02 -0.04 2.63 2.63 1xhbA1 MET 249 HG3 -0.00 0.06 0.01 -0.04 2.56 2.59 1xhbA1 MET 249 HE3 -0.01 -0.01 -0.12 -0.04 2.10 1.92 1xhbA1 ALA 250 H 0.05 0.15 0.08 -0.55 8.40 8.13 1xhbA1 ALA 250 HA 0.03 -0.02 0.53 -0.75 4.34 4.12 1xhbA1 ALA 250 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 1xhbA1 GLY 251 H 0.13 0.07 0.04 -0.55 8.43 8.13 1xhbA1 GLY 251 HA2 -0.07 0.10 0.67 -0.51 4.01 4.20 1xhbA1 GLY 251 HA3 -0.05 0.20 0.20 -0.51 4.01 3.84 1xhbA1 SER 252 H -0.08 0.11 0.13 -0.55 8.46 8.07 1xhbA1 SER 252 HA 0.06 0.19 0.66 -0.75 4.49 4.65 1xhbA1 SER 252 HB2 -0.02 0.08 0.03 -0.04 3.95 4.01 1xhbA1 SER 252 HB3 -0.04 0.03 0.06 -0.04 3.93 3.93 1xhbA1 ASP 253 H 0.05 0.18 0.17 -0.55 8.40 8.25 1xhbA1 ASP 253 HA 0.03 0.18 0.60 -0.75 4.63 4.69 1xhbA1 ASP 253 HB2 0.04 0.12 0.21 -0.04 2.71 3.04 1xhbA1 ASP 253 HB3 0.06 0.06 0.15 -0.04 2.70 2.93 1xhbA1 MET 254 H 0.01 -0.05 -0.38 -0.55 8.47 7.51 1xhbA1 MET 254 HA -0.02 0.26 0.78 -0.75 4.52 4.79 1xhbA1 MET 254 HB2 -0.00 -0.05 0.04 -0.04 2.15 2.10 1xhbA1 MET 254 HB3 -0.02 0.02 0.19 -0.04 2.03 2.18 1xhbA1 MET 254 HG2 0.01 -0.08 -0.10 -0.04 2.63 2.41 1xhbA1 MET 254 HG3 -0.00 -0.00 0.00 -0.04 2.56 2.52 1xhbA1 MET 254 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.02 1xhbA1 THR 255 H 0.03 0.34 -0.38 -0.55 8.28 7.71 1xhbA1 THR 255 HA 0.09 0.20 0.87 -0.75 4.39 4.79 1xhbA1 THR 255 HB -0.08 0.08 0.07 -0.04 4.32 4.34 1xhbA1 THR 255 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.11 1xhbA1 TYR 256 H 0.44 0.97 0.32 -0.55 8.29 9.46 1xhbA1 TYR 256 HA 0.36 0.13 0.66 -0.75 4.56 4.96 1xhbA1 TYR 256 HB2 0.18 -0.06 0.14 -0.04 3.06 3.28 1xhbA1 TYR 256 HB3 0.14 0.04 -0.23 -0.04 2.98 2.89 1xhbA1 TYR 256 HD2 0.13 -0.01 -0.20 -0.04 7.15 7.03 1xhbA1 TYR 256 HE2 0.06 0.02 -0.10 -0.04 6.85 6.79 1xhbA1 GLY 257 H 0.21 0.19 0.17 -0.55 8.43 8.45 1xhbA1 GLY 257 HA2 -0.16 0.10 0.57 -0.51 4.01 4.01 1xhbA1 GLY 257 HA3 0.15 0.14 0.20 -0.51 4.01 4.00 1xhbA1 GLY 258 H -0.33 0.57 0.26 -0.55 8.43 8.38 1xhbA1 GLY 258 HA2 -0.21 0.16 0.66 -0.51 4.01 4.12 1xhbA1 GLY 258 HA3 0.32 0.03 0.26 -0.51 4.01 4.12 1xhbA1 PHE 259 H 0.23 0.31 0.15 -0.55 8.34 8.47 1xhbA1 PHE 259 HA 0.07 0.16 0.51 -0.75 4.62 4.61 1xhbA1 PHE 259 HB2 0.17 0.05 -0.11 -0.04 3.15 3.23 1xhbA1 PHE 259 HB3 0.18 0.07 -0.38 -0.04 3.06 2.89 1xhbA1 PHE 259 HD2 0.37 0.10 -0.32 -0.04 7.28 7.38 1xhbA1 PHE 259 HE2 0.46 0.04 -0.15 -0.04 7.38 7.68 1xhbA1 PHE 259 HZ 0.38 0.03 -0.10 -0.04 7.32 7.58 1xhbA1 ASN 260 H 0.31 0.41 0.10 -0.55 8.53 8.80 1xhbA1 ASN 260 HA 0.13 0.27 0.89 -0.75 4.76 5.29 1xhbA1 ASN 260 HB2 0.09 -0.11 0.10 -0.04 2.88 2.92 1xhbA1 ASN 260 HB3 0.13 0.10 -0.06 -0.04 2.79 2.92 1xhbA1 ASN 260 HD21 0.08 0.04 -0.06 -0.04 7.03 7.05 1xhbA1 ASN 260 HD22 0.06 0.06 -0.06 -0.04 7.74 7.76 1xhbA1 TRP 261 H 0.39 0.17 0.06 -0.55 7.97 8.04 1xhbA1 TRP 261 HA 0.24 0.10 0.26 -0.75 4.62 4.46 1xhbA1 TRP 261 HB2 0.10 -0.08 0.09 -0.04 3.23 3.30 1xhbA1 TRP 261 HB3 0.17 0.21 -0.07 -0.04 3.23 3.51 1xhbA1 TRP 261 HD1 0.00 -0.14 -0.18 -0.04 7.22 6.87 1xhbA1 TRP 261 HE1 -0.07 0.52 -0.03 -0.04 10.20 10.57 1xhbA1 TRP 261 HE3 0.05 0.11 0.02 -0.04 7.59 7.73 1xhbA1 TRP 261 HZ2 0.10 0.11 0.01 -0.04 7.44 7.61 1xhbA1 TRP 261 HZ3 -0.06 0.07 -0.10 -0.04 7.13 6.99 1xhbA1 TRP 261 HH2 0.03 0.07 -0.12 -0.04 7.19 7.13 1xhbA1 LYS 262 H 0.31 0.01 -0.30 -0.55 8.42 7.88 1xhbA1 LYS 262 HA 0.45 0.19 0.40 -0.75 4.32 4.60 1xhbA1 LYS 262 HB2 0.17 -0.09 -0.01 -0.04 1.87 1.90 1xhbA1 LYS 262 HB3 0.19 0.05 0.09 -0.04 1.79 2.08 1xhbA1 LYS 262 HG2 0.16 0.09 -0.01 -0.04 1.46 1.66 1xhbA1 LYS 262 HG3 0.21 -0.05 -0.05 -0.04 1.46 1.53 1xhbA1 LYS 262 HD2 0.06 0.06 -0.01 -0.04 1.69 1.76 1xhbA1 LYS 262 HD3 0.07 -0.08 -0.01 -0.04 1.68 1.63 1xhbA1 LYS 262 HE2 0.10 -0.03 -0.02 -0.04 2.99 3.01 1xhbA1 LYS 262 HE3 0.07 0.04 -0.00 -0.04 2.99 3.06 1xhbA1 LEU 263 H 0.33 0.54 -0.78 -0.55 8.37 7.91 1xhbA1 LEU 263 HA 0.21 0.08 0.19 -0.75 4.35 4.07 1xhbA1 LEU 263 HB2 -0.26 0.21 -0.10 -0.04 1.64 1.45 1xhbA1 LEU 263 HB3 -0.18 -0.12 0.17 -0.04 1.64 1.46 1xhbA1 LEU 263 HG -0.28 0.12 -0.20 -0.04 1.64 1.25 1xhbA1 LEU 263 HD13 -0.79 -0.03 -0.04 -0.04 0.93 0.02 1xhbA1 LEU 263 HD23 0.04 0.01 -0.05 -0.04 0.89 0.84 1xhbA1 ASN 264 H 0.18 -0.08 -0.37 -0.55 8.53 7.72 1xhbA1 ASN 264 HA 0.08 0.13 0.62 -0.75 4.76 4.83 1xhbA1 ASN 264 HB2 0.09 -0.14 -0.02 -0.04 2.88 2.76 1xhbA1 ASN 264 HB3 0.06 0.14 0.01 -0.04 2.79 2.97 1xhbA1 ASN 264 HD21 0.08 0.03 -0.03 -0.04 7.03 7.07 1xhbA1 ASN 264 HD22 0.07 -0.02 -0.03 -0.04 7.74 7.71 1xhbA1 PHE 265 H 0.15 0.11 0.11 -0.55 8.34 8.16 1xhbA1 PHE 265 HA -0.00 0.19 0.53 -0.75 4.62 4.58 1xhbA1 PHE 265 HB2 -0.15 0.01 -0.03 -0.04 3.15 2.94 1xhbA1 PHE 265 HB3 -0.15 -0.04 0.03 -0.04 3.06 2.86 1xhbA1 PHE 265 HD2 -0.30 0.01 -0.21 -0.04 7.28 6.74 1xhbA1 PHE 265 HE2 -1.09 -0.02 -0.35 -0.04 7.38 5.87 1xhbA1 PHE 265 HZ -1.74 -0.01 -0.20 -0.04 7.32 5.32 1xhbA1 ARG 266 H -1.35 0.47 0.08 -0.55 8.46 7.11 1xhbA1 ARG 266 HA -0.66 0.07 0.49 -0.75 4.34 3.49 1xhbA1 ARG 266 HB2 -0.35 -0.08 -0.37 -0.04 1.90 1.06 1xhbA1 ARG 266 HB3 -0.81 0.11 -0.16 -0.04 1.80 0.89 1xhbA1 ARG 266 HG2 -0.14 0.34 -0.56 -0.04 1.67 1.27 1xhbA1 ARG 266 HG3 -0.04 -0.12 -0.26 -0.04 1.67 1.22 1xhbA1 ARG 266 HD2 -0.20 0.02 -0.03 -0.04 3.22 2.97 1xhbA1 ARG 266 HD3 -0.16 0.01 0.06 -0.04 3.22 3.08 1xhbA1 TRP 267 H -0.37 0.13 0.08 -0.55 7.97 7.27 1xhbA1 TRP 267 HA -0.25 0.18 0.63 -0.75 4.62 4.43 1xhbA1 TRP 267 HB2 -0.17 -0.03 0.09 -0.04 3.23 3.08 1xhbA1 TRP 267 HB3 -0.07 0.04 -0.05 -0.04 3.23 3.11 1xhbA1 TRP 267 HD1 -0.07 -0.01 -0.02 -0.04 7.22 7.08 1xhbA1 TRP 267 HE1 0.07 0.00 -0.06 -0.04 10.20 10.17 1xhbA1 TRP 267 HE3 0.11 0.10 -0.26 -0.04 7.59 7.50 1xhbA1 TRP 267 HZ2 0.19 -0.01 -0.03 -0.04 7.44 7.54 1xhbA1 TRP 267 HZ3 0.23 0.04 -0.12 -0.04 7.13 7.23 1xhbA1 TRP 267 HH2 0.16 -0.02 0.00 -0.04 7.19 7.29 1xhbA1 TYR 268 H 0.37 0.81 0.36 -0.55 8.29 9.28 1xhbA1 TYR 268 HA 0.15 0.16 0.84 -0.75 4.56 4.96 1xhbA1 TYR 268 HB2 0.28 0.02 -0.12 -0.04 3.06 3.20 1xhbA1 TYR 268 HB3 0.25 0.11 -0.04 -0.04 2.98 3.26 1xhbA1 TYR 268 HD2 0.06 -0.02 -0.05 -0.04 7.15 7.10 1xhbA1 TYR 268 HE2 -0.01 -0.08 -0.15 -0.04 6.85 6.57 1xhbA1 PRO 269 HA 0.04 0.20 0.71 -0.51 4.44 4.88 1xhbA1 PRO 269 HB2 0.02 0.10 -0.01 -0.04 2.28 2.34 1xhbA1 PRO 269 HB3 0.06 -0.03 0.11 -0.04 2.02 2.12 1xhbA1 PRO 269 HG2 0.10 0.02 0.08 -0.04 2.03 2.19 1xhbA1 PRO 269 HG3 0.11 0.00 0.07 -0.04 2.03 2.17 1xhbA1 PRO 269 HD2 0.38 0.11 0.21 -0.04 3.68 4.34 1xhbA1 PRO 269 HD3 0.23 0.11 0.15 -0.04 3.65 4.10 1xhbA1 VAL 270 H -0.14 0.49 0.09 -0.55 8.24 8.13 1xhbA1 VAL 270 HA -0.93 0.08 0.35 -0.75 4.13 2.88 1xhbA1 VAL 270 HB -0.13 -0.07 0.08 -0.04 2.12 1.97 1xhbA1 VAL 270 HG13 -0.15 0.03 -0.16 -0.04 0.97 0.66 1xhbA1 VAL 270 HG23 -0.19 0.02 -0.25 -0.04 0.95 0.49 1xhbA1 PRO 271 HA -0.05 0.17 0.64 -0.51 4.44 4.69 1xhbA1 PRO 271 HB2 -0.04 -0.12 0.11 -0.04 2.28 2.19 1xhbA1 PRO 271 HB3 -0.02 0.14 0.10 -0.04 2.02 2.19 1xhbA1 PRO 271 HG2 -0.04 -0.23 0.01 -0.04 2.03 1.74 1xhbA1 PRO 271 HG3 0.04 0.10 0.06 -0.04 2.03 2.19 1xhbA1 PRO 271 HD2 -0.36 0.09 0.21 -0.04 3.68 3.57 1xhbA1 PRO 271 HD3 -0.32 0.30 0.19 -0.04 3.65 3.78 1xhbA1 GLN 272 H -0.03 0.18 0.14 -0.55 8.47 8.22 1xhbA1 GLN 272 HA -0.02 0.10 0.36 -0.75 4.36 4.04 1xhbA1 GLN 272 HB2 -0.02 0.00 0.15 -0.04 2.15 2.25 1xhbA1 GLN 272 HB3 -0.02 0.04 -0.05 -0.04 2.02 1.95 1xhbA1 GLN 272 HG2 -0.02 0.01 0.06 -0.04 2.40 2.41 1xhbA1 GLN 272 HG3 -0.01 0.04 0.03 -0.04 2.39 2.40 1xhbA1 GLN 272 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1xhbA1 GLN 272 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 1xhbA1 ARG 273 H -0.03 0.13 -0.11 -0.55 8.46 7.89 1xhbA1 ARG 273 HA -0.02 0.06 0.38 -0.75 4.34 4.00 1xhbA1 ARG 273 HB2 -0.04 0.10 0.05 -0.04 1.90 1.97 1xhbA1 ARG 273 HB3 -0.04 0.00 0.10 -0.04 1.80 1.82 1xhbA1 ARG 273 HG2 -0.03 -0.13 0.01 -0.04 1.67 1.47 1xhbA1 ARG 273 HG3 -0.02 0.09 -0.06 -0.04 1.67 1.64 1xhbA1 ARG 273 HD2 -0.07 0.12 -0.02 -0.04 3.22 3.20 1xhbA1 ARG 273 HD3 -0.08 -0.03 0.00 -0.04 3.22 3.07 1xhbA1 GLU 274 H -0.02 0.18 -0.27 -0.55 8.60 7.94 1xhbA1 GLU 274 HA 0.02 0.09 0.46 -0.75 4.29 4.10 1xhbA1 GLU 274 HB2 -0.05 0.10 0.08 -0.04 2.09 2.18 1xhbA1 GLU 274 HB3 -0.00 0.03 -0.01 -0.04 1.99 1.96 1xhbA1 GLU 274 HG2 0.07 -0.02 0.06 -0.04 2.34 2.40 1xhbA1 GLU 274 HG3 0.11 0.04 0.06 -0.04 2.34 2.52 1xhbA1 MET 275 H -0.02 0.32 -0.32 -0.55 8.47 7.90 1xhbA1 MET 275 HA -0.00 0.10 0.54 -0.75 4.52 4.40 1xhbA1 MET 275 HB2 -0.01 0.04 0.10 -0.04 2.15 2.24 1xhbA1 MET 275 HB3 -0.01 -0.06 -0.02 -0.04 2.03 1.90 1xhbA1 MET 275 HG2 -0.04 0.27 -0.17 -0.04 2.63 2.65 1xhbA1 MET 275 HG3 -0.02 -0.06 -0.13 -0.04 2.56 2.30 1xhbA1 MET 275 HE3 -0.01 -0.03 -0.05 -0.04 2.10 1.98 1xhbA1 ASP 276 H -0.01 0.79 0.11 -0.55 8.40 8.74 1xhbA1 ASP 276 HA -0.00 0.01 0.47 -0.75 4.63 4.36 1xhbA1 ASP 276 HB2 -0.01 0.08 0.16 -0.04 2.71 2.89 1xhbA1 ASP 276 HB3 -0.01 -0.00 -0.00 -0.04 2.70 2.65 1xhbA1 ARG 277 H 0.00 0.58 -0.09 -0.55 8.46 8.40 1xhbA1 ARG 277 HA 0.01 0.03 0.41 -0.75 4.34 4.04 1xhbA1 ARG 277 HB2 0.01 0.01 0.12 -0.04 1.90 1.99 1xhbA1 ARG 277 HB3 0.02 0.05 0.10 -0.04 1.80 1.93 1xhbA1 ARG 277 HG2 0.03 0.02 -0.19 -0.04 1.67 1.49 1xhbA1 ARG 277 HG3 0.03 -0.04 0.06 -0.04 1.67 1.67 1xhbA1 ARG 277 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 1xhbA1 ARG 277 HD3 0.03 -0.01 0.00 -0.04 3.22 3.20 1xhbA1 ARG 278 H 0.01 0.21 -0.48 -0.55 8.46 7.65 1xhbA1 ARG 278 HA 0.02 0.17 0.73 -0.75 4.34 4.50 1xhbA1 ARG 278 HB2 0.02 -0.00 0.04 -0.04 1.90 1.92 1xhbA1 ARG 278 HB3 0.02 0.04 0.19 -0.04 1.80 2.00 1xhbA1 ARG 278 HG2 0.03 -0.05 -0.02 -0.04 1.67 1.59 1xhbA1 ARG 278 HG3 0.03 -0.03 -0.03 -0.04 1.67 1.60 1xhbA1 ARG 278 HD2 0.04 0.02 0.04 -0.04 3.22 3.27 1xhbA1 ARG 278 HD3 0.05 0.22 -0.08 -0.04 3.22 3.37 1xhbA1 LYS 279 H 0.01 0.33 -0.63 -0.55 8.42 7.57 1xhbA1 LYS 279 HA 0.00 0.04 0.33 -0.75 4.32 3.95 1xhbA1 LYS 279 HB2 0.01 0.07 -0.20 -0.04 1.87 1.71 1xhbA1 LYS 279 HB3 0.00 -0.08 0.22 -0.04 1.79 1.89 1xhbA1 LYS 279 HG2 0.00 -0.02 0.06 -0.04 1.46 1.47 1xhbA1 LYS 279 HG3 0.01 0.14 -0.12 -0.04 1.46 1.45 1xhbA1 LYS 279 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 1xhbA1 LYS 279 HD3 0.00 -0.07 0.01 -0.04 1.68 1.59 1xhbA1 LYS 279 HE2 0.01 0.07 -0.00 -0.04 2.99 3.03 1xhbA1 LYS 279 HE3 0.01 -0.05 0.00 -0.04 2.99 2.90 1xhbA1 GLY 280 H 0.01 0.35 -0.41 -0.55 8.43 7.83 1xhbA1 GLY 280 HA2 0.00 -0.05 0.26 -0.51 4.01 3.71 1xhbA1 GLY 280 HA3 0.00 0.12 0.68 -0.51 4.01 4.31 1xhbA1 ASP 281 H 0.01 0.67 -0.26 -0.55 8.40 8.27 1xhbA1 ASP 281 HA 0.01 -0.04 0.53 -0.75 4.63 4.38 1xhbA1 ASP 281 HB2 0.01 0.07 0.11 -0.04 2.71 2.85 1xhbA1 ASP 281 HB3 0.01 0.12 0.23 -0.04 2.70 3.02 1xhbA1 ARG 282 H 0.02 0.18 0.28 -0.55 8.46 8.38 1xhbA1 ARG 282 HA 0.03 0.23 0.50 -0.75 4.34 4.35 1xhbA1 ARG 282 HB2 0.03 -0.09 0.11 -0.04 1.90 1.91 1xhbA1 ARG 282 HB3 0.03 -0.01 0.10 -0.04 1.80 1.88 1xhbA1 ARG 282 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 1xhbA1 ARG 282 HG3 0.01 0.16 -0.05 -0.04 1.67 1.75 1xhbA1 ARG 282 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 1xhbA1 ARG 282 HD3 0.01 -0.00 0.06 -0.04 3.22 3.25 1xhbA1 THR 283 H 0.03 0.00 -0.35 -0.55 8.28 7.41 1xhbA1 THR 283 HA 0.05 0.08 0.37 -0.75 4.39 4.14 1xhbA1 THR 283 HB 0.05 0.02 -0.02 -0.04 4.32 4.33 1xhbA1 THR 283 HG23 0.03 -0.04 -0.05 -0.04 1.22 1.12 1xhbA1 LEU 284 H 0.03 0.25 -0.46 -0.55 8.37 7.65 1xhbA1 LEU 284 HA 0.04 0.09 0.65 -0.75 4.35 4.37 1xhbA1 LEU 284 HB2 0.03 0.12 0.11 -0.04 1.64 1.86 1xhbA1 LEU 284 HB3 0.03 0.05 0.04 -0.04 1.64 1.72 1xhbA1 LEU 284 HG 0.02 -0.12 0.01 -0.04 1.64 1.51 1xhbA1 LEU 284 HD13 0.01 0.00 0.06 -0.04 0.93 0.97 1xhbA1 LEU 284 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1xhbA1 PRO 285 HA 0.07 -0.02 0.53 -0.51 4.44 4.51 1xhbA1 PRO 285 HB2 0.07 0.03 -0.07 -0.04 2.28 2.27 1xhbA1 PRO 285 HB3 0.07 -0.02 -0.07 -0.04 2.02 1.95 1xhbA1 PRO 285 HG2 0.04 0.06 0.04 -0.04 2.03 2.13 1xhbA1 PRO 285 HG3 0.05 -0.06 0.10 -0.04 2.03 2.08 1xhbA1 PRO 285 HD2 0.04 0.11 0.16 -0.04 3.68 3.94 1xhbA1 PRO 285 HD3 0.05 0.18 0.27 -0.04 3.65 4.11 1xhbA1 VAL 286 H 0.11 0.46 0.37 -0.55 8.24 8.63 1xhbA1 VAL 286 HA 0.12 0.20 0.89 -0.75 4.13 4.59 1xhbA1 VAL 286 HB 0.16 -0.04 0.25 -0.04 2.12 2.44 1xhbA1 VAL 286 HG13 0.27 -0.03 -0.27 -0.04 0.97 0.91 1xhbA1 VAL 286 HG23 0.07 0.05 0.04 -0.04 0.95 1.07 1xhbA1 ARG 287 H 0.18 0.18 0.14 -0.55 8.46 8.41 1xhbA1 ARG 287 HA 0.34 0.22 0.68 -0.75 4.34 4.83 1xhbA1 ARG 287 HB2 0.15 -0.02 0.24 -0.04 1.90 2.24 1xhbA1 ARG 287 HB3 0.44 0.06 0.08 -0.04 1.80 2.35 1xhbA1 ARG 287 HG2 0.23 0.02 -0.04 -0.04 1.67 1.84 1xhbA1 ARG 287 HG3 0.15 -0.04 0.11 -0.04 1.67 1.85 1xhbA1 ARG 287 HD2 0.10 -0.01 0.01 -0.04 3.22 3.29 1xhbA1 ARG 287 HD3 0.07 -0.02 0.06 -0.04 3.22 3.29 1xhbA1 THR 288 H 0.30 0.31 0.25 -0.55 8.28 8.60 1xhbA1 THR 288 HA -0.07 0.13 0.72 -0.75 4.39 4.41 1xhbA1 THR 288 HB 0.23 -0.04 0.06 -0.04 4.32 4.53 1xhbA1 THR 288 HG23 0.19 -0.02 -0.16 -0.04 1.22 1.18 1xhbA1 PRO 289 HA -0.30 0.05 0.35 -0.51 4.44 4.03 1xhbA1 PRO 289 HB2 -0.94 0.04 0.14 -0.04 2.28 1.48 1xhbA1 PRO 289 HB3 -0.95 -0.07 0.02 -0.04 2.02 0.97 1xhbA1 PRO 289 HG2 -1.16 -0.10 0.09 -0.04 2.03 0.82 1xhbA1 PRO 289 HG3 -0.60 0.29 0.15 -0.04 2.03 1.83 1xhbA1 PRO 289 HD2 -1.41 0.17 0.24 -0.04 3.68 2.65 1xhbA1 PRO 289 HD3 -0.80 0.24 0.36 -0.04 3.65 3.41 1xhbA1 THR 290 H -0.07 0.39 -0.18 -0.55 8.28 7.87 1xhbA1 THR 290 HA 0.19 0.17 0.64 -0.75 4.39 4.63 1xhbA1 THR 290 HB 0.14 -0.10 -0.01 -0.04 4.32 4.31 1xhbA1 THR 290 HG23 0.35 0.01 -0.43 -0.04 1.22 1.10 1xhbA1 MET 291 H -0.03 0.20 0.08 -0.55 8.47 8.17 1xhbA1 MET 291 HA 0.02 0.17 0.84 -0.75 4.52 4.80 1xhbA1 MET 291 HB2 -0.08 0.16 -0.10 -0.04 2.15 2.09 1xhbA1 MET 291 HB3 -0.17 0.03 -0.04 -0.04 2.03 1.80 1xhbA1 MET 291 HG2 -0.26 -0.37 -0.48 -0.04 2.63 1.49 1xhbA1 MET 291 HG3 -0.11 0.11 -0.12 -0.04 2.56 2.40 1xhbA1 MET 291 HE3 -0.44 0.04 -0.19 -0.04 2.10 1.47 1xhbA1 ALA 292 H -0.24 0.24 0.09 -0.55 8.40 7.94 1xhbA1 ALA 292 HA -2.31 0.09 0.31 -0.75 4.34 1.69 1xhbA1 ALA 292 HB3 -0.26 0.02 0.07 -0.04 1.41 1.20 1xhbA1 GLY 293 H -0.24 0.08 -0.58 -0.55 8.43 7.15 1xhbA1 GLY 293 HA2 -0.17 0.05 0.15 -0.51 4.01 3.53 1xhbA1 GLY 293 HA3 -0.17 0.07 0.46 -0.51 4.01 3.85 1xhbA1 GLY 294 H -0.11 0.05 -0.94 -0.55 8.43 6.88 1xhbA1 GLY 294 HA2 0.02 0.01 0.24 -0.51 4.01 3.77 1xhbA1 GLY 294 HA3 -0.02 -0.00 0.20 -0.51 4.01 3.68 1xhbA1 LEU 295 H 0.13 0.06 -0.08 -0.55 8.37 7.94 1xhbA1 LEU 295 HA 0.16 0.43 1.06 -0.75 4.35 5.24 1xhbA1 LEU 295 HB2 0.14 -0.00 -0.01 -0.04 1.64 1.72 1xhbA1 LEU 295 HB3 0.10 0.11 0.08 -0.04 1.64 1.89 1xhbA1 LEU 295 HG 0.07 -0.11 -0.13 -0.04 1.64 1.43 1xhbA1 LEU 295 HD13 0.07 0.02 -0.14 -0.04 0.93 0.84 1xhbA1 LEU 295 HD23 0.08 0.01 -0.47 -0.04 0.89 0.47 1xhbA1 PHE 296 H 0.04 0.47 0.32 -0.55 8.34 8.62 1xhbA1 PHE 296 HA 0.08 0.18 0.65 -0.75 4.62 4.78 1xhbA1 PHE 296 HB2 0.04 0.09 -0.02 -0.04 3.15 3.22 1xhbA1 PHE 296 HB3 0.05 0.01 -0.28 -0.04 3.06 2.80 1xhbA1 PHE 296 HD2 0.04 0.03 -0.44 -0.04 7.28 6.88 1xhbA1 PHE 296 HE2 -0.02 0.03 -0.16 -0.04 7.38 7.19 1xhbA1 PHE 296 HZ -0.18 -0.03 -0.14 -0.04 7.32 6.94 1xhbA1 SER 297 H 0.17 0.70 0.41 -0.55 8.46 9.19 1xhbA1 SER 297 HA -0.22 0.28 1.15 -0.75 4.49 4.95 1xhbA1 SER 297 HB2 -0.02 -0.00 0.03 -0.04 3.95 3.92 1xhbA1 SER 297 HB3 -0.10 0.00 -0.14 -0.04 3.93 3.66 1xhbA1 ILE 298 H -0.16 0.64 0.29 -0.55 8.25 8.47 1xhbA1 ILE 298 HA 0.06 0.21 0.85 -0.75 4.18 4.54 1xhbA1 ILE 298 HB 0.31 0.02 -0.23 -0.04 1.89 1.95 1xhbA1 ILE 298 HG12 0.22 0.15 -0.09 -0.04 1.49 1.72 1xhbA1 ILE 298 HG13 0.24 0.06 0.09 -0.04 1.21 1.56 1xhbA1 ILE 298 HG23 -0.11 0.00 -0.10 -0.04 0.93 0.69 1xhbA1 ILE 298 HD13 0.32 -0.01 -0.15 -0.04 0.88 1.00 1xhbA1 ASP 299 H 0.07 0.31 0.22 -0.55 8.40 8.46 1xhbA1 ASP 299 HA -0.00 0.10 0.62 -0.75 4.63 4.60 1xhbA1 ASP 299 HB2 0.00 0.18 0.27 -0.04 2.71 3.13 1xhbA1 ASP 299 HB3 0.14 0.00 0.27 -0.04 2.70 3.07 1xhbA1 ARG 300 H 0.00 0.93 0.59 -0.55 8.46 9.43 1xhbA1 ARG 300 HA 0.05 0.02 0.43 -0.75 4.34 4.08 1xhbA1 ARG 300 HB2 -0.00 0.06 0.03 -0.04 1.90 1.95 1xhbA1 ARG 300 HB3 0.00 0.40 0.33 -0.04 1.80 2.49 1xhbA1 ARG 300 HG2 0.02 0.02 -0.03 -0.04 1.67 1.63 1xhbA1 ARG 300 HG3 0.04 -0.06 -0.40 -0.04 1.67 1.21 1xhbA1 ARG 300 HD2 0.03 -0.02 -0.10 -0.04 3.22 3.09 1xhbA1 ARG 300 HD3 0.07 -0.11 -0.10 -0.04 3.22 3.04 1xhbA1 ASP 301 H 0.06 0.16 -0.06 -0.55 8.40 8.01 1xhbA1 ASP 301 HA 0.06 0.11 0.53 -0.75 4.63 4.58 1xhbA1 ASP 301 HB2 0.06 0.02 0.04 -0.04 2.71 2.79 1xhbA1 ASP 301 HB3 0.05 0.03 0.05 -0.04 2.70 2.79 1xhbA1 TYR 302 H 0.19 0.14 -0.37 -0.55 8.29 7.71 1xhbA1 TYR 302 HA 0.02 0.11 0.47 -0.75 4.56 4.40 1xhbA1 TYR 302 HB2 0.01 0.01 0.08 -0.04 3.06 3.11 1xhbA1 TYR 302 HB3 0.04 0.04 0.09 -0.04 2.98 3.11 1xhbA1 TYR 302 HD2 -0.00 -0.04 -0.08 -0.04 7.15 6.98 1xhbA1 TYR 302 HE2 -0.06 0.02 -0.05 -0.04 6.85 6.72 1xhbA1 PHE 303 H 0.25 0.50 -0.20 -0.55 8.34 8.34 1xhbA1 PHE 303 HA -0.11 0.06 0.31 -0.75 4.62 4.14 1xhbA1 PHE 303 HB2 0.06 0.09 0.02 -0.04 3.15 3.28 1xhbA1 PHE 303 HB3 0.01 0.14 0.11 -0.04 3.06 3.28 1xhbA1 PHE 303 HD2 0.02 0.06 -0.06 -0.04 7.28 7.26 1xhbA1 PHE 303 HE2 -0.16 0.02 -0.14 -0.04 7.38 7.06 1xhbA1 PHE 303 HZ 0.00 -0.06 -0.19 -0.04 7.32 7.03 1xhbA1 GLN 304 H 0.07 0.35 -0.19 -0.55 8.47 8.15 1xhbA1 GLN 304 HA -0.21 -0.04 0.37 -0.75 4.36 3.72 1xhbA1 GLN 304 HB2 -0.01 0.11 0.07 -0.04 2.15 2.28 1xhbA1 GLN 304 HB3 -0.05 -0.02 -0.01 -0.04 2.02 1.90 1xhbA1 GLN 304 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 1xhbA1 GLN 304 HG3 0.08 0.09 0.08 -0.04 2.39 2.60 1xhbA1 GLN 304 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 1xhbA1 GLN 304 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 1xhbA1 GLU 305 H -0.09 0.32 -0.38 -0.55 8.60 7.90 1xhbA1 GLU 305 HA -0.08 0.00 0.41 -0.75 4.29 3.87 1xhbA1 GLU 305 HB2 -0.03 0.06 0.15 -0.04 2.09 2.24 1xhbA1 GLU 305 HB3 -0.19 0.09 0.19 -0.04 1.99 2.03 1xhbA1 GLU 305 HG2 -0.09 0.07 -0.17 -0.04 2.34 2.10 1xhbA1 GLU 305 HG3 -0.02 -0.06 0.05 -0.04 2.34 2.26 1xhbA1 ILE 306 H -0.35 0.43 -0.26 -0.55 8.25 7.52 1xhbA1 ILE 306 HA -0.16 0.20 0.79 -0.75 4.18 4.25 1xhbA1 ILE 306 HB -0.22 -0.05 0.07 -0.04 1.89 1.66 1xhbA1 ILE 306 HG12 -0.47 0.27 0.06 -0.04 1.49 1.31 1xhbA1 ILE 306 HG13 -0.27 -0.02 -0.23 -0.04 1.21 0.65 1xhbA1 ILE 306 HG23 -0.55 0.02 -0.04 -0.04 0.93 0.31 1xhbA1 ILE 306 HD13 -0.27 -0.04 -0.10 -0.04 0.88 0.44 1xhbA1 GLY 307 H -0.19 0.33 -0.58 -0.55 8.43 7.46 1xhbA1 GLY 307 HA2 -0.14 0.01 0.21 -0.51 4.01 3.58 1xhbA1 GLY 307 HA3 -0.09 0.02 0.37 -0.51 4.01 3.81 1xhbA1 THR 308 H -0.49 0.63 0.05 -0.55 8.28 7.92 1xhbA1 THR 308 HA -1.63 0.02 0.21 -0.75 4.39 2.23 1xhbA1 THR 308 HB -0.69 -0.07 0.05 -0.04 4.32 3.57 1xhbA1 THR 308 HG23 -0.78 -0.00 -0.15 -0.04 1.22 0.25 1xhbA1 TYR 309 H -0.12 0.09 0.18 -0.55 8.29 7.89 1xhbA1 TYR 309 HA -0.06 0.20 0.84 -0.75 4.56 4.78 1xhbA1 TYR 309 HB2 -0.04 -0.03 -0.06 -0.04 3.06 2.89 1xhbA1 TYR 309 HB3 -0.04 -0.07 -0.11 -0.04 2.98 2.72 1xhbA1 TYR 309 HD2 0.05 -0.04 -0.06 -0.04 7.15 7.06 1xhbA1 TYR 309 HE2 -0.13 -0.02 -0.09 -0.04 6.85 6.57 1xhbA1 ASP 310 H 0.16 0.13 0.07 -0.55 8.40 8.21 1xhbA1 ASP 310 HA 0.04 0.18 0.69 -0.75 4.63 4.79 1xhbA1 ASP 310 HB2 0.10 0.14 0.06 -0.04 2.71 2.96 1xhbA1 ASP 310 HB3 0.08 -0.03 0.20 -0.04 2.70 2.91 1xhbA1 ALA 311 H 0.02 0.34 0.10 -0.55 8.40 8.31 1xhbA1 ALA 311 HA -0.02 0.06 0.32 -0.75 4.34 3.94 1xhbA1 ALA 311 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1xhbA1 GLY 312 H 0.02 -0.01 -0.64 -0.55 8.43 7.25 1xhbA1 GLY 312 HA2 0.01 0.08 0.47 -0.51 4.01 4.06 1xhbA1 GLY 312 HA3 0.02 0.03 0.26 -0.51 4.01 3.81 1xhbA1 MET 313 H 0.01 0.33 -0.24 -0.55 8.47 8.01 1xhbA1 MET 313 HA 0.03 0.06 0.46 -0.75 4.52 4.31 1xhbA1 MET 313 HB2 -0.03 -0.01 0.00 -0.04 2.15 2.07 1xhbA1 MET 313 HB3 -0.00 -0.04 0.08 -0.04 2.03 2.02 1xhbA1 MET 313 HG2 0.03 -0.02 0.01 -0.04 2.63 2.61 1xhbA1 MET 313 HG3 0.02 0.33 0.17 -0.04 2.56 3.04 1xhbA1 MET 313 HE3 0.01 -0.01 0.07 -0.04 2.10 2.13 1xhbA1 ASP 314 H 0.04 0.10 0.15 -0.55 8.40 8.14 1xhbA1 ASP 314 HA 0.02 0.14 0.50 -0.75 4.63 4.53 1xhbA1 ASP 314 HB2 0.17 -0.02 0.11 -0.04 2.71 2.92 1xhbA1 ASP 314 HB3 0.09 0.11 0.14 -0.04 2.70 3.00 1xhbA1 ILE 315 H -0.12 0.22 0.20 -0.55 8.25 8.00 1xhbA1 ILE 315 HA -0.21 0.03 0.46 -0.75 4.18 3.70 1xhbA1 ILE 315 HB -0.49 0.06 0.31 -0.04 1.89 1.73 1xhbA1 ILE 315 HG12 -1.68 -0.06 -0.25 -0.04 1.49 -0.54 1xhbA1 ILE 315 HG13 -0.77 0.11 -0.11 -0.04 1.21 0.40 1xhbA1 ILE 315 HG23 -0.19 -0.01 0.18 -0.04 0.93 0.87 1xhbA1 ILE 315 HD13 -0.06 -0.04 0.09 -0.04 0.88 0.84 1xhbA1 TRP 316 H 0.08 0.10 -0.30 -0.55 7.97 7.30 1xhbA1 TRP 316 HA -0.03 0.15 0.65 -0.75 4.62 4.64 1xhbA1 TRP 316 HB2 -0.01 -0.01 -0.02 -0.04 3.23 3.15 1xhbA1 TRP 316 HB3 -0.01 0.05 0.11 -0.04 3.23 3.34 1xhbA1 TRP 316 HD1 -0.01 -0.03 -0.02 -0.04 7.22 7.12 1xhbA1 TRP 316 HE1 -0.02 0.04 -0.04 -0.04 10.20 10.15 1xhbA1 TRP 316 HE3 -0.03 0.02 -0.03 -0.04 7.59 7.51 1xhbA1 TRP 316 HZ2 -0.03 0.04 -0.07 -0.04 7.44 7.34 1xhbA1 TRP 316 HZ3 -0.06 0.01 -0.05 -0.04 7.13 6.99 1xhbA1 TRP 316 HH2 -0.04 0.02 -0.06 -0.04 7.19 7.07 1xhbA1 GLY 317 H 0.03 0.25 -0.42 -0.55 8.43 7.75 1xhbA1 GLY 317 HA2 0.08 0.03 0.31 -0.51 4.01 3.92 1xhbA1 GLY 317 HA3 0.02 0.07 0.25 -0.51 4.01 3.84 1xhbA1 GLY 318 H -0.06 0.11 0.00 -0.55 8.43 7.93 1xhbA1 GLY 318 HA2 -0.06 -0.08 0.22 -0.51 4.01 3.58 1xhbA1 GLY 318 HA3 -0.01 0.24 0.93 -0.51 4.01 4.65 1xhbA1 GLU 319 H -0.04 0.16 0.13 -0.55 8.60 8.30 1xhbA1 GLU 319 HA -0.10 0.07 0.55 -0.75 4.29 4.06 1xhbA1 GLU 319 HB2 -0.11 -0.00 0.06 -0.04 2.09 2.00 1xhbA1 GLU 319 HB3 -0.16 0.11 0.10 -0.04 1.99 2.00 1xhbA1 GLU 319 HG2 -0.04 -0.08 0.05 -0.04 2.34 2.23 1xhbA1 GLU 319 HG3 -0.08 0.08 0.01 -0.04 2.34 2.30 1xhbA1 ASN 320 H -0.12 0.21 0.17 -0.55 8.53 8.25 1xhbA1 ASN 320 HA -0.12 0.27 0.81 -0.75 4.76 4.97 1xhbA1 ASN 320 HB2 -0.09 -0.02 0.01 -0.04 2.88 2.74 1xhbA1 ASN 320 HB3 -0.14 -0.26 0.12 -0.04 2.79 2.48 1xhbA1 ASN 320 HD21 -0.05 -0.00 -0.15 -0.04 7.03 6.79 1xhbA1 ASN 320 HD22 -0.05 -0.05 -0.07 -0.04 7.74 7.52 1xhbA1 LEU 321 H -0.25 0.26 0.15 -0.55 8.37 7.98 1xhbA1 LEU 321 HA -0.35 0.17 0.55 -0.75 4.35 3.96 1xhbA1 LEU 321 HB2 -0.63 0.02 0.02 -0.04 1.64 1.01 1xhbA1 LEU 321 HB3 -1.37 0.03 -0.00 -0.04 1.64 0.25 1xhbA1 LEU 321 HG -0.26 0.03 -0.18 -0.04 1.64 1.19 1xhbA1 LEU 321 HD13 0.03 0.02 -0.13 -0.04 0.93 0.80 1xhbA1 LEU 321 HD23 -0.08 -0.03 -0.16 -0.04 0.89 0.59 1xhbA1 GLU 322 H -0.26 0.01 -0.16 -0.55 8.60 7.64 1xhbA1 GLU 322 HA -0.29 0.10 0.31 -0.75 4.29 3.66 1xhbA1 GLU 322 HB2 -0.08 -0.01 0.11 -0.04 2.09 2.07 1xhbA1 GLU 322 HB3 -0.06 -0.03 0.05 -0.04 1.99 1.91 1xhbA1 GLU 322 HG2 0.18 0.03 0.03 -0.04 2.34 2.54 1xhbA1 GLU 322 HG3 0.10 -0.01 -0.01 -0.04 2.34 2.37 1xhbA1 ILE 323 H -0.16 0.11 -0.19 -0.55 8.25 7.47 1xhbA1 ILE 323 HA -0.24 0.16 0.36 -0.75 4.18 3.70 1xhbA1 ILE 323 HB -0.11 -0.04 0.05 -0.04 1.89 1.75 1xhbA1 ILE 323 HG12 -0.28 -0.01 -0.06 -0.04 1.49 1.10 1xhbA1 ILE 323 HG13 -0.25 0.12 0.04 -0.04 1.21 1.08 1xhbA1 ILE 323 HG23 -0.25 0.01 -0.15 -0.04 0.93 0.50 1xhbA1 ILE 323 HD13 -0.36 0.00 -0.09 -0.04 0.88 0.40 1xhbA1 SER 324 H -0.31 0.15 -0.58 -0.55 8.46 7.17 1xhbA1 SER 324 HA -0.16 0.09 0.44 -0.75 4.49 4.11 1xhbA1 SER 324 HB2 -0.29 0.14 0.20 -0.04 3.95 3.96 1xhbA1 SER 324 HB3 0.08 0.19 0.08 -0.04 3.93 4.24 1xhbA1 PHE 325 H -0.39 0.44 0.04 -0.55 8.34 7.88 1xhbA1 PHE 325 HA -0.45 0.07 0.39 -0.75 4.62 3.88 1xhbA1 PHE 325 HB2 -0.56 0.04 0.05 -0.04 3.15 2.63 1xhbA1 PHE 325 HB3 -0.23 0.01 -0.03 -0.04 3.06 2.76 1xhbA1 PHE 325 HD2 -0.20 0.04 -0.13 -0.04 7.28 6.95 1xhbA1 PHE 325 HE2 -0.24 0.00 -0.14 -0.04 7.38 6.96 1xhbA1 PHE 325 HZ -1.40 -0.02 -0.14 -0.04 7.32 5.72 1xhbA1 ARG 326 H -0.62 0.41 -0.26 -0.55 8.46 7.45 1xhbA1 ARG 326 HA -1.45 0.02 0.28 -0.75 4.34 2.42 1xhbA1 ARG 326 HB2 -0.74 -0.03 0.04 -0.04 1.90 1.12 1xhbA1 ARG 326 HB3 -0.40 0.03 0.07 -0.04 1.80 1.45 1xhbA1 ARG 326 HG2 -0.23 0.06 -0.16 -0.04 1.67 1.29 1xhbA1 ARG 326 HG3 -0.29 -0.03 -0.06 -0.04 1.67 1.24 1xhbA1 ARG 326 HD2 0.03 0.36 -0.01 -0.04 3.22 3.56 1xhbA1 ARG 326 HD3 0.34 -0.13 -0.07 -0.04 3.22 3.31 1xhbA1 ILE 327 H -0.28 0.42 -0.24 -0.55 8.25 7.60 1xhbA1 ILE 327 HA -0.14 0.04 0.25 -0.75 4.18 3.59 1xhbA1 ILE 327 HB -0.35 0.07 0.05 -0.04 1.89 1.62 1xhbA1 ILE 327 HG12 -0.10 -0.04 -0.04 -0.04 1.49 1.27 1xhbA1 ILE 327 HG13 -0.22 0.19 0.10 -0.04 1.21 1.24 1xhbA1 ILE 327 HG23 -0.36 -0.00 -0.39 -0.04 0.93 0.14 1xhbA1 ILE 327 HD13 -0.24 -0.05 -0.09 -0.04 0.88 0.45 1xhbA1 TRP 328 H 0.03 0.39 -0.25 -0.55 7.97 7.59 1xhbA1 TRP 328 HA 0.13 0.20 0.31 -0.75 4.62 4.51 1xhbA1 TRP 328 HB2 -0.08 0.01 0.14 -0.04 3.23 3.25 1xhbA1 TRP 328 HB3 0.38 -0.07 -0.05 -0.04 3.23 3.45 1xhbA1 TRP 328 HD1 0.07 0.10 -0.02 -0.04 7.22 7.33 1xhbA1 TRP 328 HE1 0.06 0.27 -0.02 -0.04 10.20 10.47 1xhbA1 TRP 328 HE3 0.29 0.07 0.01 -0.04 7.59 7.92 1xhbA1 TRP 328 HZ2 0.04 0.20 -0.07 -0.04 7.44 7.57 1xhbA1 TRP 328 HZ3 0.13 0.02 0.03 -0.04 7.13 7.27 1xhbA1 TRP 328 HH2 0.06 -0.02 0.01 -0.04 7.19 7.20 1xhbA1 GLN 329 H 0.10 0.57 0.02 -0.55 8.47 8.62 1xhbA1 GLN 329 HA 0.16 -0.06 0.34 -0.75 4.36 4.03 1xhbA1 GLN 329 HB2 0.00 0.10 0.05 -0.04 2.15 2.25 1xhbA1 GLN 329 HB3 0.24 0.08 0.06 -0.04 2.02 2.35 1xhbA1 GLN 329 HG2 0.27 -0.03 -0.12 -0.04 2.40 2.48 1xhbA1 GLN 329 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.38 1xhbA1 GLN 329 HE21 0.58 0.17 0.08 -0.04 6.97 7.76 1xhbA1 GLN 329 HE22 0.39 0.27 -0.05 -0.04 7.69 8.25 1xhbA1 CYS 330 H -0.01 0.40 -0.72 -0.55 8.50 7.62 1xhbA1 CYS 330 HA 0.00 0.16 1.03 -0.75 4.58 5.02 1xhbA1 CYS 330 HB2 -0.03 0.03 0.16 -0.04 2.97 3.09 1xhbA1 CYS 330 HB3 0.04 -0.03 0.13 -0.04 2.97 3.07 1xhbA1 GLY 331 H -0.06 0.24 -0.20 -0.55 8.43 7.86 1xhbA1 GLY 331 HA2 -0.01 -0.07 0.40 -0.51 4.01 3.83 1xhbA1 GLY 331 HA3 0.02 0.02 0.43 -0.51 4.01 3.97 1xhbA1 GLY 332 H 0.06 0.33 -0.34 -0.55 8.43 7.93 1xhbA1 GLY 332 HA2 -0.10 0.04 0.48 -0.51 4.01 3.93 1xhbA1 GLY 332 HA3 -0.02 -0.07 0.33 -0.51 4.01 3.74 1xhbA1 THR 333 H -0.29 0.52 0.34 -0.55 8.28 8.30 1xhbA1 THR 333 HA -0.97 0.15 0.79 -0.75 4.39 3.61 1xhbA1 THR 333 HB -0.15 -0.08 0.06 -0.04 4.32 4.10 1xhbA1 THR 333 HG23 0.04 -0.01 -0.17 -0.04 1.22 1.04 1xhbA1 LEU 334 H -1.76 0.25 0.08 -0.55 8.37 6.39 1xhbA1 LEU 334 HA -0.27 0.20 1.03 -0.75 4.35 4.56 1xhbA1 LEU 334 HB2 -0.72 -0.04 -0.08 -0.04 1.64 0.76 1xhbA1 LEU 334 HB3 -0.21 0.16 0.10 -0.04 1.64 1.65 1xhbA1 LEU 334 HG 0.02 0.00 -0.24 -0.04 1.64 1.38 1xhbA1 LEU 334 HD13 -0.18 0.02 -0.08 -0.04 0.93 0.65 1xhbA1 LEU 334 HD23 0.02 0.01 -0.24 -0.04 0.89 0.63 1xhbA1 GLU 335 H -0.02 0.74 0.41 -0.55 8.60 9.19 1xhbA1 GLU 335 HA 0.16 0.28 1.26 -0.75 4.29 5.23 1xhbA1 GLU 335 HB2 0.05 -0.04 -0.07 -0.04 2.09 1.99 1xhbA1 GLU 335 HB3 0.09 -0.06 -0.11 -0.04 1.99 1.87 1xhbA1 GLU 335 HG2 0.13 0.04 -0.36 -0.04 2.34 2.11 1xhbA1 GLU 335 HG3 0.04 -0.07 -0.53 -0.04 2.34 1.74 1xhbA1 ILE 336 H 0.14 0.58 0.36 -0.55 8.25 8.78 1xhbA1 ILE 336 HA 0.12 0.23 0.90 -0.75 4.18 4.67 1xhbA1 ILE 336 HB 0.16 -0.04 0.27 -0.04 1.89 2.25 1xhbA1 ILE 336 HG12 0.21 0.02 0.01 -0.04 1.49 1.69 1xhbA1 ILE 336 HG13 0.21 -0.02 -0.03 -0.04 1.21 1.33 1xhbA1 ILE 336 HG23 0.10 0.02 -0.24 -0.04 0.93 0.76 1xhbA1 ILE 336 HD13 0.33 -0.02 0.11 -0.04 0.88 1.25 1xhbA1 VAL 337 H 0.07 0.63 0.19 -0.55 8.24 8.58 1xhbA1 VAL 337 HA 0.05 0.06 0.67 -0.75 4.13 4.15 1xhbA1 VAL 337 HB 0.03 -0.00 0.12 -0.04 2.12 2.22 1xhbA1 VAL 337 HG13 0.01 -0.05 -0.14 -0.04 0.97 0.74 1xhbA1 VAL 337 HG23 0.02 0.03 -0.07 -0.04 0.95 0.88 1xhbA1 THR 338 H 0.05 0.30 0.14 -0.55 8.28 8.22 1xhbA1 THR 338 HA -0.03 0.05 0.26 -0.75 4.39 3.92 1xhbA1 THR 338 HB 0.05 -0.13 0.18 -0.04 4.32 4.38 1xhbA1 THR 338 HG23 0.05 0.03 0.12 -0.04 1.22 1.39 1xhbA1 CYS 339 H 0.05 0.07 -0.67 -0.55 8.50 7.40 1xhbA1 CYS 339 HA 0.12 0.06 0.82 -0.75 4.58 4.83 1xhbA1 CYS 339 HB2 0.10 -0.00 0.01 -0.04 2.97 3.04 1xhbA1 CYS 339 HB3 0.15 0.05 0.09 -0.04 2.97 3.21 1xhbA1 SER 340 H 0.02 0.59 0.07 -0.55 8.46 8.60 1xhbA1 SER 340 HA 0.17 0.18 0.88 -0.75 4.49 4.97 1xhbA1 SER 340 HB2 0.05 0.08 0.06 -0.04 3.95 4.10 1xhbA1 SER 340 HB3 0.06 0.06 0.21 -0.04 3.93 4.22 1xhbA1 HIS 341 H 0.30 0.24 0.12 -0.55 8.41 8.53 1xhbA1 HIS 341 HA 0.12 0.30 0.95 -0.75 4.63 5.25 1xhbA1 HIS 341 HB2 0.13 -0.05 -0.00 -0.04 3.26 3.30 1xhbA1 HIS 341 HB3 0.15 -0.05 -0.11 -0.04 3.20 3.15 1xhbA1 HIS 341 HD2 0.09 0.02 -0.40 -0.04 6.97 6.64 1xhbA1 HIS 341 HE1 0.04 0.36 -0.04 -0.04 7.75 8.08 1xhbA1 VAL 342 H 0.16 0.77 0.28 -0.55 8.24 8.91 1xhbA1 VAL 342 HA 0.03 0.09 0.81 -0.75 4.13 4.30 1xhbA1 VAL 342 HB 0.07 0.02 -0.08 -0.04 2.12 2.08 1xhbA1 VAL 342 HG13 -0.15 0.03 -0.21 -0.04 0.97 0.60 1xhbA1 VAL 342 HG23 0.03 -0.03 -0.31 -0.04 0.95 0.60 1xhbA1 GLY 343 H 0.10 0.93 0.25 -0.55 8.43 9.16 1xhbA1 GLY 343 HA2 0.04 0.08 0.48 -0.51 4.01 4.10 1xhbA1 GLY 343 HA3 0.16 0.04 0.22 -0.51 4.01 3.92 1xhbA1 HIS 344 H 0.03 0.31 0.06 -0.55 8.41 8.26 1xhbA1 HIS 344 HA -0.06 0.24 0.81 -0.75 4.63 4.87 1xhbA1 HIS 344 HB2 -0.07 0.03 -0.26 -0.04 3.26 2.92 1xhbA1 HIS 344 HB3 -0.24 0.04 0.02 -0.04 3.20 2.97 1xhbA1 HIS 344 HD2 -0.07 -0.08 -0.06 -0.04 6.97 6.72 1xhbA1 HIS 344 HE1 -0.31 -0.03 -0.00 -0.04 7.75 7.36 1xhbA1 VAL 345 H -0.35 0.47 0.20 -0.55 8.24 8.02 1xhbA1 VAL 345 HA -0.19 0.22 0.69 -0.75 4.13 4.10 1xhbA1 VAL 345 HB -0.40 -0.03 -0.10 -0.04 2.12 1.55 1xhbA1 VAL 345 HG13 -0.16 0.01 -0.11 -0.04 0.97 0.66 1xhbA1 VAL 345 HG23 -0.37 0.01 0.02 -0.04 0.95 0.57 1xhbA1 PHE 346 H 0.07 0.30 0.17 -0.55 8.34 8.33 1xhbA1 PHE 346 HA 0.04 0.25 0.73 -0.75 4.62 4.88 1xhbA1 PHE 346 HB2 0.00 -0.02 0.09 -0.04 3.15 3.18 1xhbA1 PHE 346 HB3 0.04 -0.00 0.06 -0.04 3.06 3.13 1xhbA1 PHE 346 HD2 0.08 -0.04 0.01 -0.04 7.28 7.30 1xhbA1 PHE 346 HE2 0.08 0.06 -0.06 -0.04 7.38 7.41 1xhbA1 PHE 346 HZ 0.06 -0.01 -0.09 -0.04 7.32 7.25 1xhbA1 GLY 359 HA2 0.05 0.06 0.22 -0.51 4.01 3.83 1xhbA1 GLY 359 HA3 0.04 0.04 0.19 -0.51 4.01 3.76 1xhbA1 GLN 360 H 0.03 0.18 0.12 -0.55 8.47 8.26 1xhbA1 GLN 360 HA 0.07 0.10 0.44 -0.75 4.36 4.22 1xhbA1 GLN 360 HB2 0.03 -0.03 0.17 -0.04 2.15 2.28 1xhbA1 GLN 360 HB3 0.05 0.03 0.01 -0.04 2.02 2.07 1xhbA1 GLN 360 HG2 0.02 0.03 0.05 -0.04 2.40 2.46 1xhbA1 GLN 360 HG3 0.04 0.03 0.04 -0.04 2.39 2.46 1xhbA1 GLN 360 HE21 0.03 0.04 -0.07 -0.04 6.97 6.93 1xhbA1 GLN 360 HE22 0.04 0.03 -0.05 -0.04 7.69 7.67 1xhbA1 ILE 361 H 0.05 0.15 -0.07 -0.55 8.25 7.83 1xhbA1 ILE 361 HA 0.09 0.03 0.35 -0.75 4.18 3.89 1xhbA1 ILE 361 HB 0.07 0.08 0.05 -0.04 1.89 2.04 1xhbA1 ILE 361 HG12 0.14 -0.05 0.01 -0.04 1.49 1.55 1xhbA1 ILE 361 HG13 0.04 -0.02 0.05 -0.04 1.21 1.24 1xhbA1 ILE 361 HG23 0.14 0.03 -0.37 -0.04 0.93 0.68 1xhbA1 ILE 361 HD13 0.04 0.01 -0.02 -0.04 0.88 0.86 1xhbA1 ILE 362 H 0.07 0.19 -0.31 -0.55 8.25 7.64 1xhbA1 ILE 362 HA 0.05 0.03 0.38 -0.75 4.18 3.88 1xhbA1 ILE 362 HB 0.07 0.15 0.12 -0.04 1.89 2.18 1xhbA1 ILE 362 HG12 0.05 0.03 0.06 -0.04 1.49 1.59 1xhbA1 ILE 362 HG13 0.06 -0.03 0.06 -0.04 1.21 1.26 1xhbA1 ILE 362 HG23 0.06 -0.00 -0.11 -0.04 0.93 0.84 1xhbA1 ILE 362 HD13 0.05 0.01 0.06 -0.04 0.88 0.96 1xhbA1 ASN 363 H 0.09 0.56 -0.14 -0.55 8.53 8.50 1xhbA1 ASN 363 HA 0.13 0.03 0.47 -0.75 4.76 4.62 1xhbA1 ASN 363 HB2 0.12 0.07 0.15 -0.04 2.88 3.18 1xhbA1 ASN 363 HB3 0.21 -0.01 0.07 -0.04 2.79 3.02 1xhbA1 ASN 363 HD21 0.10 -0.03 -0.04 -0.04 7.03 7.02 1xhbA1 ASN 363 HD22 0.10 -0.06 -0.07 -0.04 7.74 7.66 1xhbA1 LYS 364 H 0.09 0.52 -0.20 -0.55 8.42 8.28 1xhbA1 LYS 364 HA 0.15 0.07 0.36 -0.75 4.32 4.14 1xhbA1 LYS 364 HB2 0.10 0.05 0.09 -0.04 1.87 2.07 1xhbA1 LYS 364 HB3 0.09 0.06 0.20 -0.04 1.79 2.10 1xhbA1 LYS 364 HG2 0.11 -0.05 -0.21 -0.04 1.46 1.27 1xhbA1 LYS 364 HG3 0.15 0.06 0.16 -0.04 1.46 1.78 1xhbA1 LYS 364 HD2 0.08 0.02 0.04 -0.04 1.69 1.79 1xhbA1 LYS 364 HD3 0.08 -0.18 0.06 -0.04 1.68 1.60 1xhbA1 LYS 364 HE2 0.07 0.13 -0.04 -0.04 2.99 3.11 1xhbA1 LYS 364 HE3 0.07 -0.05 -0.20 -0.04 2.99 2.77 1xhbA1 ASN 365 H 0.05 0.41 -0.09 -0.55 8.53 8.36 1xhbA1 ASN 365 HA 0.02 0.02 0.52 -0.75 4.76 4.57 1xhbA1 ASN 365 HB2 -0.01 0.19 0.12 -0.04 2.88 3.14 1xhbA1 ASN 365 HB3 -0.02 -0.07 0.05 -0.04 2.79 2.71 1xhbA1 ASN 365 HD21 0.02 0.01 0.07 -0.04 7.03 7.09 1xhbA1 ASN 365 HD22 0.01 0.06 -0.02 -0.04 7.74 7.75 1xhbA1 ASN 366 H -0.03 0.42 -0.16 -0.55 8.53 8.21 1xhbA1 ASN 366 HA -0.21 -0.02 0.43 -0.75 4.76 4.20 1xhbA1 ASN 366 HB2 -0.12 0.07 0.17 -0.04 2.88 2.96 1xhbA1 ASN 366 HB3 -0.81 -0.02 -0.02 -0.04 2.79 1.90 1xhbA1 ASN 366 HD21 0.02 -0.03 -0.10 -0.04 7.03 6.88 1xhbA1 ASN 366 HD22 0.08 -0.07 -0.09 -0.04 7.74 7.62 1xhbA1 ARG 367 H -0.01 0.73 -0.11 -0.55 8.46 8.52 1xhbA1 ARG 367 HA -0.11 -0.01 0.39 -0.75 4.34 3.86 1xhbA1 ARG 367 HB2 0.00 0.10 0.15 -0.04 1.90 2.11 1xhbA1 ARG 367 HB3 -0.44 -0.07 0.01 -0.04 1.80 1.27 1xhbA1 ARG 367 HG2 0.34 -0.11 -0.00 -0.04 1.67 1.86 1xhbA1 ARG 367 HG3 0.20 0.30 0.08 -0.04 1.67 2.21 1xhbA1 ARG 367 HD2 0.29 0.23 0.05 -0.04 3.22 3.75 1xhbA1 ARG 367 HD3 0.32 0.05 -0.03 -0.04 3.22 3.52 1xhbA1 ARG 368 H -0.02 0.56 -0.14 -0.55 8.46 8.30 1xhbA1 ARG 368 HA -0.03 0.01 0.35 -0.75 4.34 3.92 1xhbA1 ARG 368 HB2 0.03 0.03 0.20 -0.04 1.90 2.13 1xhbA1 ARG 368 HB3 0.06 -0.10 -0.01 -0.04 1.80 1.71 1xhbA1 ARG 368 HG2 0.23 0.06 0.03 -0.04 1.67 1.95 1xhbA1 ARG 368 HG3 0.14 0.29 0.15 -0.04 1.67 2.21 1xhbA1 ARG 368 HD2 0.10 0.13 -0.15 -0.04 3.22 3.25 1xhbA1 ARG 368 HD3 0.06 -0.16 -0.13 -0.04 3.22 2.95 1xhbA1 LEU 369 H -0.03 0.65 -0.07 -0.55 8.37 8.37 1xhbA1 LEU 369 HA 0.21 0.05 0.46 -0.75 4.35 4.31 1xhbA1 LEU 369 HB2 0.07 -0.07 0.06 -0.04 1.64 1.67 1xhbA1 LEU 369 HB3 0.01 -0.04 0.13 -0.04 1.64 1.70 1xhbA1 LEU 369 HG -0.13 0.27 0.23 -0.04 1.64 1.96 1xhbA1 LEU 369 HD13 -0.10 -0.01 -0.28 -0.04 0.93 0.50 1xhbA1 LEU 369 HD23 -0.17 -0.05 0.01 -0.04 0.89 0.64 1xhbA1 ALA 370 H -0.12 0.70 -0.12 -0.55 8.40 8.31 1xhbA1 ALA 370 HA -0.07 -0.06 0.53 -0.75 4.34 3.99 1xhbA1 ALA 370 HB3 -0.23 -0.00 0.08 -0.04 1.41 1.22 1xhbA1 GLU 371 H -0.13 0.92 -0.00 -0.55 8.60 8.85 1xhbA1 GLU 371 HA -0.02 0.01 0.44 -0.75 4.29 3.96 1xhbA1 GLU 371 HB2 -0.22 0.14 0.10 -0.04 2.09 2.07 1xhbA1 GLU 371 HB3 -0.06 -0.08 -0.01 -0.04 1.99 1.80 1xhbA1 GLU 371 HG2 -0.27 0.05 0.04 -0.04 2.34 2.12 1xhbA1 GLU 371 HG3 -0.61 -0.06 -0.03 -0.04 2.34 1.60 1xhbA1 VAL 372 H -0.09 0.28 -0.39 -0.55 8.24 7.49 1xhbA1 VAL 372 HA -0.28 0.11 0.64 -0.75 4.13 3.84 1xhbA1 VAL 372 HB -0.29 0.03 0.11 -0.04 2.12 1.93 1xhbA1 VAL 372 HG13 -1.17 -0.02 -0.19 -0.04 0.97 -0.45 1xhbA1 VAL 372 HG23 -0.11 0.01 0.00 -0.04 0.95 0.81 1xhbA1 TRP 373 H 0.06 0.46 -0.00 -0.55 7.97 7.94 1xhbA1 TRP 373 HA 0.03 0.34 1.27 -0.75 4.62 5.51 1xhbA1 TRP 373 HB2 0.12 0.04 0.05 -0.04 3.23 3.40 1xhbA1 TRP 373 HB3 0.12 -0.02 -0.03 -0.04 3.23 3.26 1xhbA1 TRP 373 HD1 0.03 0.03 0.08 -0.04 7.22 7.32 1xhbA1 TRP 373 HE1 -0.00 -0.07 -0.07 -0.04 10.20 10.01 1xhbA1 TRP 373 HE3 0.08 -0.01 -0.06 -0.04 7.59 7.56 1xhbA1 TRP 373 HZ2 -0.02 -0.00 -0.08 -0.04 7.44 7.30 1xhbA1 TRP 373 HZ3 0.03 0.06 -0.09 -0.04 7.13 7.08 1xhbA1 TRP 373 HH2 -0.01 0.06 -0.07 -0.04 7.19 7.12 1xhbA1 MET 374 H -0.05 0.35 0.10 -0.55 8.47 8.32 1xhbA1 MET 374 HA -0.71 0.14 0.56 -0.75 4.52 3.76 1xhbA1 MET 374 HB2 -0.19 0.15 0.06 -0.04 2.15 2.12 1xhbA1 MET 374 HB3 -0.47 -0.13 -0.07 -0.04 2.03 1.33 1xhbA1 MET 374 HG2 -1.59 0.02 -0.11 -0.04 2.63 0.91 1xhbA1 MET 374 HG3 -0.24 0.02 -0.00 -0.04 2.56 2.30 1xhbA1 MET 374 HE3 -0.14 0.01 -0.12 -0.04 2.10 1.80 1xhbA1 ASP 375 H 0.04 0.23 -0.48 -0.55 8.40 7.65 1xhbA1 ASP 375 HA 0.07 0.13 0.26 -0.75 4.63 4.34 1xhbA1 ASP 375 HB2 0.32 -0.02 0.05 -0.04 2.71 3.03 1xhbA1 ASP 375 HB3 0.15 0.00 0.21 -0.04 2.70 3.03 1xhbA1 GLU 376 H 0.12 0.12 0.23 -0.55 8.60 8.51 1xhbA1 GLU 376 HA 0.02 0.13 0.51 -0.75 4.29 4.20 1xhbA1 GLU 376 HB2 -0.06 0.01 0.15 -0.04 2.09 2.14 1xhbA1 GLU 376 HB3 -0.02 0.01 0.14 -0.04 1.99 2.08 1xhbA1 GLU 376 HG2 -0.59 0.05 -0.34 -0.04 2.34 1.42 1xhbA1 GLU 376 HG3 -0.24 0.03 -0.03 -0.04 2.34 2.05 1xhbA1 PHE 377 H 0.32 0.47 -0.07 -0.55 8.34 8.50 1xhbA1 PHE 377 HA 0.31 0.07 0.51 -0.75 4.62 4.76 1xhbA1 PHE 377 HB2 0.08 0.16 0.06 -0.04 3.15 3.41 1xhbA1 PHE 377 HB3 0.08 -0.04 0.08 -0.04 3.06 3.14 1xhbA1 PHE 377 HD2 0.01 0.01 -0.03 -0.04 7.28 7.22 1xhbA1 PHE 377 HE2 0.06 0.08 0.01 -0.04 7.38 7.50 1xhbA1 PHE 377 HZ -0.01 0.12 0.07 -0.04 7.32 7.45 1xhbA1 LYS 378 H 0.10 0.38 -0.64 -0.55 8.42 7.71 1xhbA1 LYS 378 HA 0.03 0.07 0.39 -0.75 4.32 4.05 1xhbA1 LYS 378 HB2 0.05 -0.07 -0.04 -0.04 1.87 1.76 1xhbA1 LYS 378 HB3 0.02 0.14 -0.05 -0.04 1.79 1.86 1xhbA1 LYS 378 HG2 0.10 0.19 0.01 -0.04 1.46 1.72 1xhbA1 LYS 378 HG3 0.25 -0.10 -0.26 -0.04 1.46 1.31 1xhbA1 LYS 378 HD2 0.31 -0.09 -0.14 -0.04 1.69 1.74 1xhbA1 LYS 378 HD3 0.08 0.14 -0.07 -0.04 1.68 1.80 1xhbA1 LYS 378 HE2 0.06 0.03 -0.08 -0.04 2.99 2.97 1xhbA1 LYS 378 HE3 0.11 -0.08 -0.08 -0.04 2.99 2.90 1xhbA1 ASN 379 H 0.09 0.41 -0.41 -0.55 8.53 8.07 1xhbA1 ASN 379 HA 0.15 0.00 0.43 -0.75 4.76 4.60 1xhbA1 ASN 379 HB2 -0.15 0.13 0.07 -0.04 2.88 2.88 1xhbA1 ASN 379 HB3 -0.14 -0.05 0.03 -0.04 2.79 2.60 1xhbA1 ASN 379 HD21 -0.01 -0.06 0.07 -0.04 7.03 6.99 1xhbA1 ASN 379 HD22 -0.05 0.22 0.16 -0.04 7.74 8.04 1xhbA1 PHE 380 H 0.18 0.39 -0.33 -0.55 8.34 8.04 1xhbA1 PHE 380 HA -0.44 0.03 0.34 -0.75 4.62 3.79 1xhbA1 PHE 380 HB2 -0.25 0.20 0.09 -0.04 3.15 3.15 1xhbA1 PHE 380 HB3 -0.98 -0.05 -0.00 -0.04 3.06 1.98 1xhbA1 PHE 380 HD2 -1.31 -0.01 0.05 -0.04 7.28 5.98 1xhbA1 PHE 380 HE2 -0.39 0.00 -0.04 -0.04 7.38 6.91 1xhbA1 PHE 380 HZ -1.00 0.01 -0.10 -0.04 7.32 6.18 1xhbA1 PHE 381 H 0.16 0.22 -0.47 -0.55 8.34 7.70 1xhbA1 PHE 381 HA 0.09 0.16 0.50 -0.75 4.62 4.61 1xhbA1 PHE 381 HB2 -0.01 0.10 0.07 -0.04 3.15 3.27 1xhbA1 PHE 381 HB3 -0.23 0.14 0.13 -0.04 3.06 3.06 1xhbA1 PHE 381 HD2 -0.46 0.04 -0.05 -0.04 7.28 6.77 1xhbA1 PHE 381 HE2 -0.15 0.00 -0.10 -0.04 7.38 7.09 1xhbA1 PHE 381 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.19 1xhbA1 TYR 382 H -0.09 0.41 0.02 -0.55 8.29 8.07 1xhbA1 TYR 382 HA -0.46 0.06 0.36 -0.75 4.56 3.77 1xhbA1 TYR 382 HB2 -0.07 -0.02 0.12 -0.04 3.06 3.05 1xhbA1 TYR 382 HB3 -0.10 -0.04 -0.08 -0.04 2.98 2.72 1xhbA1 TYR 382 HD2 -0.08 -0.05 -0.17 -0.04 7.15 6.81 1xhbA1 TYR 382 HE2 0.07 0.03 -0.13 -0.04 6.85 6.77 1xhbA1 ILE 383 H -0.03 0.78 -0.02 -0.55 8.25 8.42 1xhbA1 ILE 383 HA -0.03 -0.01 0.28 -0.75 4.18 3.67 1xhbA1 ILE 383 HB -0.14 0.00 0.08 -0.04 1.89 1.80 1xhbA1 ILE 383 HG12 -0.03 -0.06 -0.10 -0.04 1.49 1.25 1xhbA1 ILE 383 HG13 -0.05 -0.04 0.06 -0.04 1.21 1.14 1xhbA1 ILE 383 HG23 -0.19 0.05 -0.08 -0.04 0.93 0.67 1xhbA1 ILE 383 HD13 -0.14 -0.01 -0.07 -0.04 0.88 0.62 1xhbA1 ILE 384 H -0.01 0.30 -0.60 -0.55 8.25 7.39 1xhbA1 ILE 384 HA 0.04 0.03 0.93 -0.75 4.18 4.42 1xhbA1 ILE 384 HB 0.11 -0.06 0.12 -0.04 1.89 2.02 1xhbA1 ILE 384 HG12 0.17 0.25 -0.00 -0.04 1.49 1.87 1xhbA1 ILE 384 HG13 0.08 0.04 -0.36 -0.04 1.21 0.93 1xhbA1 ILE 384 HG23 0.33 0.01 -0.05 -0.04 0.93 1.18 1xhbA1 ILE 384 HD13 0.36 -0.06 -0.11 -0.04 0.88 1.03 1xhbA1 SER 385 H -0.10 0.51 -0.41 -0.55 8.46 7.91 1xhbA1 SER 385 HA -0.05 0.16 0.84 -0.75 4.49 4.68 1xhbA1 SER 385 HB2 -0.49 0.04 0.16 -0.04 3.95 3.62 1xhbA1 SER 385 HB3 -0.18 -0.13 0.14 -0.04 3.93 3.72 1xhbA1 PRO 386 HA -0.03 -0.03 0.46 -0.51 4.44 4.33 1xhbA1 PRO 386 HB2 -0.03 0.01 0.00 -0.04 2.28 2.22 1xhbA1 PRO 386 HB3 -0.02 0.09 0.10 -0.04 2.02 2.15 1xhbA1 PRO 386 HG2 -0.03 0.00 0.06 -0.04 2.03 2.02 1xhbA1 PRO 386 HG3 -0.03 0.05 0.02 -0.04 2.03 2.04 1xhbA1 PRO 386 HD2 -0.02 0.22 -0.22 -0.04 3.68 3.63 1xhbA1 PRO 386 HD3 -0.01 0.13 -0.13 -0.04 3.65 3.60 1xhbA1 GLY 387 H -0.02 0.10 0.21 -0.55 8.43 8.18 1xhbA1 GLY 387 HA2 -0.01 0.00 0.38 -0.51 4.01 3.88 1xhbA1 GLY 387 HA3 -0.00 0.24 0.70 -0.51 4.01 4.43 1xhbA1 VAL 388 H -0.00 0.70 -0.10 -0.55 8.24 8.30 1xhbA1 VAL 388 HA 0.06 0.05 0.41 -0.75 4.13 3.90 1xhbA1 VAL 388 HB -0.03 0.09 0.09 -0.04 2.12 2.23 1xhbA1 VAL 388 HG13 -0.05 0.04 -0.09 -0.04 0.97 0.84 1xhbA1 VAL 388 HG23 0.19 -0.01 0.07 -0.04 0.95 1.17 1xhbA1 THR 389 H 0.02 -0.05 -0.60 -0.55 8.28 7.11 1xhbA1 THR 389 HA 0.06 0.16 0.45 -0.75 4.39 4.31 1xhbA1 THR 389 HB -0.05 -0.10 0.04 -0.04 4.32 4.17 1xhbA1 THR 389 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.01 1xhbA1 LYS 390 H 0.04 0.41 -0.36 -0.55 8.42 7.96 1xhbA1 LYS 390 HA 0.03 0.12 0.60 -0.75 4.32 4.32 1xhbA1 LYS 390 HB2 0.02 0.17 0.08 -0.04 1.87 2.11 1xhbA1 LYS 390 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1xhbA1 LYS 390 HG2 0.00 -0.09 -0.06 -0.04 1.46 1.27 1xhbA1 LYS 390 HG3 0.00 -0.01 0.02 -0.04 1.46 1.44 1xhbA1 LYS 390 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1xhbA1 LYS 390 HD3 0.00 0.06 -0.01 -0.04 1.68 1.69 1xhbA1 LYS 390 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1xhbA1 LYS 390 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1xhbA1 VAL 391 H 0.10 0.26 -0.39 -0.55 8.24 7.65 1xhbA1 VAL 391 HA 0.07 -0.00 0.53 -0.75 4.13 3.98 1xhbA1 VAL 391 HB 0.16 0.18 0.08 -0.04 2.12 2.50 1xhbA1 VAL 391 HG13 0.12 -0.02 -0.20 -0.04 0.97 0.83 1xhbA1 VAL 391 HG23 0.09 -0.03 0.02 -0.04 0.95 0.98 1xhbA1 ASP 392 H 0.06 0.11 0.17 -0.55 8.40 8.19 1xhbA1 ASP 392 HA 0.00 0.10 0.54 -0.75 4.63 4.52 1xhbA1 ASP 392 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 1xhbA1 ASP 392 HB3 0.01 -0.03 0.15 -0.04 2.70 2.78 1xhbA1 TYR 393 H -0.20 0.19 0.15 -0.55 8.29 7.88 1xhbA1 TYR 393 HA 0.04 0.19 0.96 -0.75 4.56 5.01 1xhbA1 TYR 393 HB2 0.05 0.00 0.16 -0.04 3.06 3.23 1xhbA1 TYR 393 HB3 0.08 0.05 0.01 -0.04 2.98 3.07 1xhbA1 TYR 393 HD2 0.05 0.06 -0.09 -0.04 7.15 7.13 1xhbA1 TYR 393 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.76 1xhbA1 GLY 394 H -0.12 0.01 -0.16 -0.55 8.43 7.61 1xhbA1 GLY 394 HA2 -0.06 -0.00 0.28 -0.51 4.01 3.72 1xhbA1 GLY 394 HA3 0.00 0.15 0.45 -0.51 4.01 4.11 1xhbA1 ASP 395 H -0.01 0.18 0.19 -0.55 8.40 8.21 1xhbA1 ASP 395 HA -0.04 0.14 0.82 -0.75 4.63 4.80 1xhbA1 ASP 395 HB2 -0.03 0.05 0.06 -0.04 2.71 2.75 1xhbA1 ASP 395 HB3 -0.01 0.03 0.15 -0.04 2.70 2.83 1xhbA1 ILE 396 H 0.03 0.20 0.15 -0.55 8.25 8.08 1xhbA1 ILE 396 HA 0.03 0.18 0.88 -0.75 4.18 4.51 1xhbA1 ILE 396 HB 0.01 0.01 0.10 -0.04 1.89 1.97 1xhbA1 ILE 396 HG12 0.15 -0.01 -0.00 -0.04 1.49 1.59 1xhbA1 ILE 396 HG13 0.04 -0.02 -0.24 -0.04 1.21 0.94 1xhbA1 ILE 396 HG23 0.17 0.04 -0.21 -0.04 0.93 0.89 1xhbA1 ILE 396 HD13 0.13 0.04 -0.12 -0.04 0.88 0.88 1xhbA1 SER 397 H -0.00 0.08 0.03 -0.55 8.46 8.02 1xhbA1 SER 397 HA -0.02 0.14 0.39 -0.75 4.49 4.25 1xhbA1 SER 397 HB2 -0.02 0.10 0.01 -0.04 3.95 3.99 1xhbA1 SER 397 HB3 -0.02 0.04 0.12 -0.04 3.93 4.03 1xhbA1 SER 398 H -0.01 0.09 -0.18 -0.55 8.46 7.81 1xhbA1 SER 398 HA -0.02 0.12 0.39 -0.75 4.49 4.22 1xhbA1 SER 398 HB2 -0.01 0.03 0.06 -0.04 3.95 3.98 1xhbA1 SER 398 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 1xhbA1 ARG 399 H -0.02 0.06 -0.27 -0.55 8.46 7.68 1xhbA1 ARG 399 HA -0.01 0.10 0.41 -0.75 4.34 4.09 1xhbA1 ARG 399 HB2 -0.06 0.11 0.07 -0.04 1.90 1.98 1xhbA1 ARG 399 HB3 -0.01 0.06 0.02 -0.04 1.80 1.83 1xhbA1 ARG 399 HG2 0.01 -0.11 0.06 -0.04 1.67 1.59 1xhbA1 ARG 399 HG3 0.05 0.01 0.02 -0.04 1.67 1.71 1xhbA1 ARG 399 HD2 0.02 0.02 -0.10 -0.04 3.22 3.13 1xhbA1 ARG 399 HD3 0.03 -0.10 -0.00 -0.04 3.22 3.11 1xhbA1 LEU 400 H -0.08 0.56 -0.11 -0.55 8.37 8.19 1xhbA1 LEU 400 HA -0.23 0.09 0.46 -0.75 4.35 3.92 1xhbA1 LEU 400 HB2 -0.07 0.04 0.18 -0.04 1.64 1.75 1xhbA1 LEU 400 HB3 -0.09 -0.02 0.03 -0.04 1.64 1.52 1xhbA1 LEU 400 HG -0.09 0.07 -0.02 -0.04 1.64 1.56 1xhbA1 LEU 400 HD13 -0.03 -0.04 -0.08 -0.04 0.93 0.73 1xhbA1 LEU 400 HD23 -0.17 0.03 0.03 -0.04 0.89 0.74 1xhbA1 GLY 401 H -0.06 0.43 -0.30 -0.55 8.43 7.96 1xhbA1 GLY 401 HA2 -0.04 0.00 0.42 -0.51 4.01 3.88 1xhbA1 GLY 401 HA3 -0.03 0.02 0.32 -0.51 4.01 3.81 1xhbA1 LEU 402 H -0.04 0.49 -0.00 -0.55 8.37 8.27 1xhbA1 LEU 402 HA -0.01 -0.00 0.37 -0.75 4.35 3.96 1xhbA1 LEU 402 HB2 0.00 -0.05 0.09 -0.04 1.64 1.64 1xhbA1 LEU 402 HB3 0.01 0.08 0.19 -0.04 1.64 1.88 1xhbA1 LEU 402 HG 0.12 0.03 -0.37 -0.04 1.64 1.38 1xhbA1 LEU 402 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 1xhbA1 LEU 402 HD23 0.09 0.04 -0.11 -0.04 0.89 0.87 1xhbA1 ARG 403 H -0.12 0.58 -0.17 -0.55 8.46 8.19 1xhbA1 ARG 403 HA 0.08 0.05 0.37 -0.75 4.34 4.08 1xhbA1 ARG 403 HB2 -0.80 -0.01 0.08 -0.04 1.90 1.12 1xhbA1 ARG 403 HB3 -0.32 0.07 0.15 -0.04 1.80 1.66 1xhbA1 ARG 403 HG2 -0.12 -0.01 -0.28 -0.04 1.67 1.22 1xhbA1 ARG 403 HG3 -0.02 -0.04 -0.00 -0.04 1.67 1.56 1xhbA1 ARG 403 HD2 -0.99 0.01 0.01 -0.04 3.22 2.20 1xhbA1 ARG 403 HD3 -0.42 0.00 0.04 -0.04 3.22 2.81 1xhbA1 ARG 404 H -0.07 0.44 -0.17 -0.55 8.46 8.11 1xhbA1 ARG 404 HA -0.02 0.05 0.55 -0.75 4.34 4.17 1xhbA1 ARG 404 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.86 1xhbA1 ARG 404 HB3 -0.04 -0.04 0.12 -0.04 1.80 1.80 1xhbA1 ARG 404 HG2 -0.05 0.16 0.25 -0.04 1.67 1.99 1xhbA1 ARG 404 HG3 -0.03 0.14 0.11 -0.04 1.67 1.85 1xhbA1 ARG 404 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1xhbA1 ARG 404 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.11 1xhbA1 LYS 405 H -0.02 0.54 -0.10 -0.55 8.42 8.29 1xhbA1 LYS 405 HA -0.01 -0.02 0.45 -0.75 4.32 3.98 1xhbA1 LYS 405 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.84 1xhbA1 LYS 405 HB3 -0.01 0.13 0.20 -0.04 1.79 2.07 1xhbA1 LYS 405 HG2 -0.01 0.06 -0.20 -0.04 1.46 1.28 1xhbA1 LYS 405 HG3 -0.01 -0.08 0.03 -0.04 1.46 1.36 1xhbA1 LYS 405 HD2 -0.01 -0.09 -0.02 -0.04 1.69 1.53 1xhbA1 LYS 405 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.65 1xhbA1 LYS 405 HE2 -0.01 0.07 -0.04 -0.04 2.99 2.97 1xhbA1 LYS 405 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1xhbA1 LEU 406 H 0.02 0.61 -0.02 -0.55 8.37 8.43 1xhbA1 LEU 406 HA 0.01 0.03 0.44 -0.75 4.35 4.08 1xhbA1 LEU 406 HB2 0.08 -0.00 0.01 -0.04 1.64 1.69 1xhbA1 LEU 406 HB3 0.03 0.00 0.08 -0.04 1.64 1.72 1xhbA1 LEU 406 HG 0.03 0.08 0.08 -0.04 1.64 1.79 1xhbA1 LEU 406 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.89 1xhbA1 LEU 406 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1xhbA1 GLN 407 H 0.01 0.06 -0.93 -0.55 8.47 7.07 1xhbA1 GLN 407 HA 0.01 -0.03 0.35 -0.75 4.36 3.93 1xhbA1 GLN 407 HB2 -0.01 0.08 -0.16 -0.04 2.15 2.02 1xhbA1 GLN 407 HB3 -0.01 -0.11 0.17 -0.04 2.02 2.03 1xhbA1 GLN 407 HG2 -0.00 -0.12 0.08 -0.04 2.40 2.32 1xhbA1 GLN 407 HG3 -0.00 0.36 -0.02 -0.04 2.39 2.68 1xhbA1 GLN 407 HE21 -0.00 -0.14 0.02 -0.04 6.97 6.80 1xhbA1 GLN 407 HE22 -0.00 0.28 0.06 -0.04 7.69 7.99 1xhbA1 CYS 408 H 0.08 0.27 -0.03 -0.55 8.50 8.27 1xhbA1 CYS 408 HA 0.02 0.16 0.50 -0.75 4.58 4.50 1xhbA1 CYS 408 HB2 0.34 -0.11 -0.05 -0.04 2.97 3.11 1xhbA1 CYS 408 HB3 0.24 0.03 -0.30 -0.04 2.97 2.90 1xhbA1 LYS 409 H -0.11 0.66 0.40 -0.55 8.42 8.81 1xhbA1 LYS 409 HA -0.06 0.08 0.65 -0.75 4.32 4.24 1xhbA1 LYS 409 HB2 -0.65 0.09 0.21 -0.04 1.87 1.48 1xhbA1 LYS 409 HB3 -0.31 -0.12 0.13 -0.04 1.79 1.45 1xhbA1 LYS 409 HG2 -0.40 -0.09 0.10 -0.04 1.46 1.03 1xhbA1 LYS 409 HG3 -0.32 0.11 0.06 -0.04 1.46 1.28 1xhbA1 LYS 409 HD2 -2.17 -0.06 0.04 -0.04 1.69 -0.55 1xhbA1 LYS 409 HD3 -0.59 -0.04 0.05 -0.04 1.68 1.05 1xhbA1 LYS 409 HE2 -0.40 0.08 0.11 -0.04 2.99 2.74 1xhbA1 LYS 409 HE3 -0.91 0.09 0.11 -0.04 2.99 2.24 1xhbA1 PRO 410 HA 0.22 0.16 0.49 -0.51 4.44 4.80 1xhbA1 PRO 410 HB2 0.23 -0.21 0.11 -0.04 2.28 2.37 1xhbA1 PRO 410 HB3 0.20 -0.00 0.16 -0.04 2.02 2.34 1xhbA1 PRO 410 HG2 0.13 0.04 0.11 -0.04 2.03 2.27 1xhbA1 PRO 410 HG3 0.11 0.13 0.11 -0.04 2.03 2.34 1xhbA1 PRO 410 HD2 0.15 0.04 0.24 -0.04 3.68 4.07 1xhbA1 PRO 410 HD3 0.04 0.26 0.28 -0.04 3.65 4.19 1xhbA1 PHE 411 H 0.36 0.18 0.17 -0.55 8.34 8.50 1xhbA1 PHE 411 HA 0.10 0.17 0.40 -0.75 4.62 4.54 1xhbA1 PHE 411 HB2 0.11 0.33 0.20 -0.04 3.15 3.74 1xhbA1 PHE 411 HB3 0.13 -0.08 -0.03 -0.04 3.06 3.05 1xhbA1 PHE 411 HD2 -0.30 0.06 -0.09 -0.04 7.28 6.90 1xhbA1 PHE 411 HE2 -1.37 0.00 -0.09 -0.04 7.38 5.88 1xhbA1 PHE 411 HZ -0.59 -0.00 -0.10 -0.04 7.32 6.58 1xhbA1 SER 412 H 0.23 0.04 -0.30 -0.55 8.46 7.88 1xhbA1 SER 412 HA -0.31 0.10 0.43 -0.75 4.49 3.96 1xhbA1 SER 412 HB2 0.08 0.07 0.01 -0.04 3.95 4.07 1xhbA1 SER 412 HB3 0.37 0.01 0.08 -0.04 3.93 4.35 1xhbA1 TRP 413 H 0.28 0.17 -0.26 -0.55 7.97 7.61 1xhbA1 TRP 413 HA -0.04 0.03 0.37 -0.75 4.62 4.23 1xhbA1 TRP 413 HB2 0.03 -0.06 0.11 -0.04 3.23 3.28 1xhbA1 TRP 413 HB3 0.04 0.26 0.05 -0.04 3.23 3.54 1xhbA1 TRP 413 HD1 0.02 -0.04 0.03 -0.04 7.22 7.19 1xhbA1 TRP 413 HE1 0.03 0.00 -0.00 -0.04 10.20 10.18 1xhbA1 TRP 413 HE3 0.08 0.02 -0.28 -0.04 7.59 7.37 1xhbA1 TRP 413 HZ2 0.08 0.01 -0.04 -0.04 7.44 7.44 1xhbA1 TRP 413 HZ3 0.23 -0.00 -0.31 -0.04 7.13 7.01 1xhbA1 TRP 413 HH2 0.24 0.10 -0.07 -0.04 7.19 7.42 1xhbA1 TYR 414 H 0.20 0.31 -0.43 -0.55 8.29 7.82 1xhbA1 TYR 414 HA -0.61 0.06 0.39 -0.75 4.56 3.64 1xhbA1 TYR 414 HB2 0.10 0.05 0.01 -0.04 3.06 3.19 1xhbA1 TYR 414 HB3 -0.49 0.15 0.13 -0.04 2.98 2.73 1xhbA1 TYR 414 HD2 -0.97 0.02 -0.04 -0.04 7.15 6.13 1xhbA1 TYR 414 HE2 -0.42 0.03 -0.06 -0.04 6.85 6.36 1xhbA1 LEU 415 H -0.49 0.35 -0.14 -0.55 8.37 7.54 1xhbA1 LEU 415 HA -0.72 0.06 0.42 -0.75 4.35 3.35 1xhbA1 LEU 415 HB2 -0.53 0.03 0.16 -0.04 1.64 1.26 1xhbA1 LEU 415 HB3 -0.47 -0.01 -0.07 -0.04 1.64 1.05 1xhbA1 LEU 415 HG -0.53 0.05 -0.10 -0.04 1.64 1.02 1xhbA1 LEU 415 HD13 -0.48 -0.01 -0.05 -0.04 0.93 0.35 1xhbA1 LEU 415 HD23 -0.96 0.09 -0.07 -0.04 0.89 -0.09 1xhbA1 GLU 416 H -0.40 0.45 -0.10 -0.55 8.60 8.00 1xhbA1 GLU 416 HA -0.30 0.09 0.53 -0.75 4.29 3.86 1xhbA1 GLU 416 HB2 -0.19 -0.02 0.04 -0.04 2.09 1.88 1xhbA1 GLU 416 HB3 -0.21 -0.07 0.06 -0.04 1.99 1.73 1xhbA1 GLU 416 HG2 -0.25 0.35 0.14 -0.04 2.34 2.54 1xhbA1 GLU 416 HG3 -0.36 0.10 0.01 -0.04 2.34 2.05 1xhbA1 ASN 417 H -0.70 0.32 -0.22 -0.55 8.53 7.38 1xhbA1 ASN 417 HA -0.40 0.13 0.83 -0.75 4.76 4.57 1xhbA1 ASN 417 HB2 -1.66 0.20 0.14 -0.04 2.88 1.52 1xhbA1 ASN 417 HB3 -0.76 -0.01 -0.03 -0.04 2.79 1.96 1xhbA1 ASN 417 HD21 -0.34 -0.10 0.00 -0.04 7.03 6.55 1xhbA1 ASN 417 HD22 -1.43 0.34 0.15 -0.04 7.74 6.75 1xhbA1 ILE 418 H -0.80 0.31 0.05 -0.55 8.25 7.26 1xhbA1 ILE 418 HA -0.61 0.18 0.88 -0.75 4.18 3.88 1xhbA1 ILE 418 HB -1.01 0.11 0.12 -0.04 1.89 1.08 1xhbA1 ILE 418 HG12 -0.91 -0.07 -0.01 -0.04 1.49 0.46 1xhbA1 ILE 418 HG13 -0.48 0.00 -0.03 -0.04 1.21 0.66 1xhbA1 ILE 418 HG23 -1.74 -0.02 -0.05 -0.04 0.93 -0.92 1xhbA1 ILE 418 HD13 -0.58 0.03 -0.17 -0.04 0.88 0.11 1xhbA1 TYR 419 H -0.60 0.28 -0.03 -0.55 8.29 7.40 1xhbA1 TYR 419 HA -0.38 0.14 0.84 -0.75 4.56 4.40 1xhbA1 TYR 419 HB2 -0.80 0.05 -0.20 -0.04 3.06 2.07 1xhbA1 TYR 419 HB3 -0.74 -0.03 0.16 -0.04 2.98 2.33 1xhbA1 TYR 419 HD2 -0.13 0.01 -0.06 -0.04 7.15 6.94 1xhbA1 TYR 419 HE2 -0.30 0.01 -0.10 -0.04 6.85 6.42 1xhbA1 PRO 420 HA -0.30 0.11 0.46 -0.51 4.44 4.21 1xhbA1 PRO 420 HB2 -0.18 -0.09 0.01 -0.04 2.28 1.98 1xhbA1 PRO 420 HB3 -0.19 -0.01 0.11 -0.04 2.02 1.89 1xhbA1 PRO 420 HG2 -0.17 -0.01 -0.03 -0.04 2.03 1.78 1xhbA1 PRO 420 HG3 -0.25 0.31 -0.11 -0.04 2.03 1.95 1xhbA1 PRO 420 HD2 -0.14 0.03 -0.07 -0.04 3.68 3.46 1xhbA1 PRO 420 HD3 -0.28 0.11 -0.69 -0.04 3.65 2.74 1xhbA1 ASP 421 H -0.16 0.11 -0.33 -0.55 8.40 7.47 1xhbA1 ASP 421 HA -0.91 0.14 0.64 -0.75 4.63 3.74 1xhbA1 ASP 421 HB2 -0.24 -0.01 0.15 -0.04 2.71 2.57 1xhbA1 ASP 421 HB3 -0.23 -0.08 0.06 -0.04 2.70 2.40 1xhbA1 SER 422 H -0.70 0.42 -0.58 -0.55 8.46 7.05 1xhbA1 SER 422 HA -2.11 -0.06 0.37 -0.75 4.49 1.94 1xhbA1 SER 422 HB2 -1.26 0.14 0.19 -0.04 3.95 2.98 1xhbA1 SER 422 HB3 -0.63 0.07 0.07 -0.04 3.93 3.40 1xhbA1 GLN 423 H -0.62 0.09 0.19 -0.55 8.47 7.57 1xhbA1 GLN 423 HA -0.14 0.18 0.61 -0.75 4.36 4.25 1xhbA1 GLN 423 HB2 -0.13 -0.01 0.13 -0.04 2.15 2.09 1xhbA1 GLN 423 HB3 -0.10 0.02 0.03 -0.04 2.02 1.92 1xhbA1 GLN 423 HG2 -0.42 -0.00 0.05 -0.04 2.40 1.99 1xhbA1 GLN 423 HG3 -0.11 -0.11 -0.04 -0.04 2.39 2.09 1xhbA1 GLN 423 HE21 -0.37 0.07 0.00 -0.04 6.97 6.63 1xhbA1 GLN 423 HE22 -0.79 0.00 -0.05 -0.04 7.69 6.81 1xhbA1 ILE 424 H -0.31 0.01 -0.04 -0.55 8.25 7.36 1xhbA1 ILE 424 HA -0.10 0.12 0.61 -0.75 4.18 4.05 1xhbA1 ILE 424 HB -0.16 -0.03 0.03 -0.04 1.89 1.69 1xhbA1 ILE 424 HG12 -0.58 0.01 -0.05 -0.04 1.49 0.82 1xhbA1 ILE 424 HG13 0.13 -0.09 -0.19 -0.04 1.21 1.02 1xhbA1 ILE 424 HG23 -0.66 0.00 -0.24 -0.04 0.93 -0.00 1xhbA1 ILE 424 HD13 0.33 0.02 -0.10 -0.04 0.88 1.09 1xhbA1 PRO 425 HA -0.07 0.12 0.55 -0.51 4.44 4.52 1xhbA1 PRO 425 HB2 0.19 0.12 -0.06 -0.04 2.28 2.48 1xhbA1 PRO 425 HB3 0.11 0.03 0.04 -0.04 2.02 2.16 1xhbA1 PRO 425 HG2 0.13 -0.01 -0.03 -0.04 2.03 2.07 1xhbA1 PRO 425 HG3 0.26 0.00 -0.01 -0.04 2.03 2.24 1xhbA1 PRO 425 HD2 -0.50 0.00 0.18 -0.04 3.68 3.32 1xhbA1 PRO 425 HD3 0.27 0.34 0.14 -0.04 3.65 4.36 1xhbA1 ARG 426 H -0.11 0.20 0.15 -0.55 8.46 8.15 1xhbA1 ARG 426 HA -0.09 0.05 0.41 -0.75 4.34 3.95 1xhbA1 ARG 426 HB2 -0.30 0.06 0.03 -0.04 1.90 1.65 1xhbA1 ARG 426 HB3 -0.19 -0.01 0.09 -0.04 1.80 1.65 1xhbA1 ARG 426 HG2 -0.29 0.02 -0.03 -0.04 1.67 1.33 1xhbA1 ARG 426 HG3 -0.67 -0.02 -0.19 -0.04 1.67 0.76 1xhbA1 ARG 426 HD2 -0.37 0.01 0.09 -0.04 3.22 2.90 1xhbA1 ARG 426 HD3 -0.24 0.09 0.09 -0.04 3.22 3.12 1xhbA1 HIS 427 H 0.10 0.12 -0.02 -0.55 8.41 8.05 1xhbA1 HIS 427 HA 0.02 0.22 0.80 -0.75 4.63 4.91 1xhbA1 HIS 427 HB2 0.03 -0.07 0.08 -0.04 3.26 3.25 1xhbA1 HIS 427 HB3 0.01 0.03 -0.02 -0.04 3.20 3.19 1xhbA1 HIS 427 HD2 -0.01 -0.00 -0.06 -0.04 6.97 6.85 1xhbA1 HIS 427 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 1xhbA1 TYR 428 H -0.21 0.35 0.11 -0.55 8.29 7.99 1xhbA1 TYR 428 HA 0.14 -0.06 0.72 -0.75 4.56 4.61 1xhbA1 TYR 428 HB2 0.19 0.10 -0.03 -0.04 3.06 3.28 1xhbA1 TYR 428 HB3 0.20 0.04 -0.23 -0.04 2.98 2.94 1xhbA1 TYR 428 HD2 0.17 0.03 -0.53 -0.04 7.15 6.78 1xhbA1 TYR 428 HE2 0.06 -0.01 -0.16 -0.04 6.85 6.71 1xhbA1 PHE 429 H 0.38 0.62 0.28 -0.55 8.34 9.07 1xhbA1 PHE 429 HA 0.10 0.08 0.61 -0.75 4.62 4.65 1xhbA1 PHE 429 HB2 0.23 -0.03 0.05 -0.04 3.15 3.36 1xhbA1 PHE 429 HB3 0.38 0.10 0.14 -0.04 3.06 3.64 1xhbA1 PHE 429 HD2 0.13 -0.02 -0.08 -0.04 7.28 7.26 1xhbA1 PHE 429 HE2 0.07 0.00 0.01 -0.04 7.38 7.42 1xhbA1 PHE 429 HZ 0.25 -0.01 0.03 -0.04 7.32 7.55 1xhbA1 SER 430 H 0.44 0.28 0.13 -0.55 8.46 8.76 1xhbA1 SER 430 HA 0.12 0.13 0.45 -0.75 4.49 4.44 1xhbA1 SER 430 HB2 0.08 0.10 -0.31 -0.04 3.95 3.79 1xhbA1 SER 430 HB3 -0.03 0.19 -0.29 -0.04 3.93 3.76 1xhbA1 LEU 431 H 0.05 0.20 -0.02 -0.55 8.37 8.05 1xhbA1 LEU 431 HA -0.08 0.24 0.79 -0.75 4.35 4.54 1xhbA1 LEU 431 HB2 -0.81 0.00 -0.16 -0.04 1.64 0.63 1xhbA1 LEU 431 HB3 -0.33 -0.08 0.19 -0.04 1.64 1.37 1xhbA1 LEU 431 HG -1.06 0.03 -0.03 -0.04 1.64 0.54 1xhbA1 LEU 431 HD13 -1.20 -0.02 -0.10 -0.04 0.93 -0.43 1xhbA1 LEU 431 HD23 -0.33 0.02 -0.16 -0.04 0.89 0.39 1xhbA1 GLY 432 H 0.07 0.73 0.24 -0.55 8.43 8.92 1xhbA1 GLY 432 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 1xhbA1 GLY 432 HA3 0.02 0.09 0.59 -0.51 4.01 4.21 1xhbA1 GLU 433 H 0.05 0.09 0.13 -0.55 8.60 8.32 1xhbA1 GLU 433 HA 0.12 0.41 0.77 -0.75 4.29 4.83 1xhbA1 GLU 433 HB2 0.04 -0.01 0.02 -0.04 2.09 2.09 1xhbA1 GLU 433 HB3 0.04 -0.06 0.06 -0.04 1.99 1.99 1xhbA1 GLU 433 HG2 0.04 -0.02 0.05 -0.04 2.34 2.36 1xhbA1 GLU 433 HG3 0.05 0.01 -0.18 -0.04 2.34 2.18 1xhbA1 ILE 434 H 0.03 0.26 0.12 -0.55 8.25 8.11 1xhbA1 ILE 434 HA 0.04 0.25 0.77 -0.75 4.18 4.48 1xhbA1 ILE 434 HB -0.30 -0.05 0.14 -0.04 1.89 1.64 1xhbA1 ILE 434 HG12 -0.08 0.03 -0.20 -0.04 1.49 1.20 1xhbA1 ILE 434 HG13 -0.01 0.04 -0.37 -0.04 1.21 0.83 1xhbA1 ILE 434 HG23 -0.26 -0.00 -0.21 -0.04 0.93 0.41 1xhbA1 ILE 434 HD13 -0.31 -0.01 -0.22 -0.04 0.88 0.31 1xhbA1 ARG 435 H 0.13 0.58 0.11 -0.55 8.46 8.73 1xhbA1 ARG 435 HA 0.14 0.28 0.91 -0.75 4.34 4.93 1xhbA1 ARG 435 HB2 0.05 -0.05 -0.10 -0.04 1.90 1.76 1xhbA1 ARG 435 HB3 0.06 0.02 0.08 -0.04 1.80 1.93 1xhbA1 ARG 435 HG2 -0.02 0.09 -0.54 -0.04 1.67 1.16 1xhbA1 ARG 435 HG3 0.01 -0.04 -0.20 -0.04 1.67 1.39 1xhbA1 ARG 435 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.07 1xhbA1 ARG 435 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.13 1xhbA1 ASN 436 H -0.01 0.58 0.27 -0.55 8.53 8.82 1xhbA1 ASN 436 HA -0.95 0.25 0.60 -0.75 4.76 3.91 1xhbA1 ASN 436 HB2 -0.77 0.13 0.09 -0.04 2.88 2.28 1xhbA1 ASN 436 HB3 -0.32 -0.28 0.20 -0.04 2.79 2.35 1xhbA1 ASN 436 HD21 -0.70 0.19 0.16 -0.04 7.03 6.63 1xhbA1 ASN 436 HD22 -1.71 0.05 -0.11 -0.04 7.74 5.93 1xhbA1 VAL 437 H -0.35 0.78 0.39 -0.55 8.24 8.51 1xhbA1 VAL 437 HA -0.10 0.06 0.33 -0.75 4.13 3.67 1xhbA1 VAL 437 HB -0.06 -0.03 0.07 -0.04 2.12 2.06 1xhbA1 VAL 437 HG13 -0.07 0.11 -0.14 -0.04 0.97 0.83 1xhbA1 VAL 437 HG23 -0.13 0.07 0.01 -0.04 0.95 0.85 1xhbA1 GLU 438 H -0.26 0.14 -0.10 -0.55 8.60 7.84 1xhbA1 GLU 438 HA -0.10 0.17 0.61 -0.75 4.29 4.22 1xhbA1 GLU 438 HB2 -0.14 -0.08 -0.27 -0.04 2.09 1.57 1xhbA1 GLU 438 HB3 -0.17 -0.08 0.01 -0.04 1.99 1.71 1xhbA1 GLU 438 HG2 -0.08 0.07 -0.29 -0.04 2.34 2.00 1xhbA1 GLU 438 HG3 -0.07 0.02 -0.01 -0.04 2.34 2.24 1xhbA1 THR 439 H -0.19 0.01 -0.04 -0.55 8.28 7.51 1xhbA1 THR 439 HA -0.07 0.24 0.70 -0.75 4.39 4.51 1xhbA1 THR 439 HB -0.06 0.05 0.06 -0.04 4.32 4.33 1xhbA1 THR 439 HG23 -0.10 -0.01 -0.02 -0.04 1.22 1.05 1xhbA1 ASN 440 H -0.11 0.40 -0.20 -0.55 8.53 8.07 1xhbA1 ASN 440 HA -0.04 0.12 0.28 -0.75 4.76 4.37 1xhbA1 ASN 440 HB2 -0.03 0.16 -0.36 -0.04 2.88 2.61 1xhbA1 ASN 440 HB3 -0.01 -0.08 0.26 -0.04 2.79 2.92 1xhbA1 ASN 440 HD21 -0.03 -0.00 -0.05 -0.04 7.03 6.90 1xhbA1 ASN 440 HD22 -0.03 0.02 -0.21 -0.04 7.74 7.48 1xhbA1 GLN 441 H -0.06 0.00 -0.16 -0.55 8.47 7.71 1xhbA1 GLN 441 HA 0.02 0.02 0.79 -0.75 4.36 4.44 1xhbA1 GLN 441 HB2 -0.01 -0.05 -0.19 -0.04 2.15 1.86 1xhbA1 GLN 441 HB3 -0.00 -0.02 -0.41 -0.04 2.02 1.55 1xhbA1 GLN 441 HG2 -0.01 0.06 -0.23 -0.04 2.40 2.18 1xhbA1 GLN 441 HG3 -0.05 -0.08 -0.30 -0.04 2.39 1.92 1xhbA1 GLN 441 HE21 -0.07 0.04 -0.04 -0.04 6.97 6.87 1xhbA1 GLN 441 HE22 -0.07 -0.12 -0.05 -0.04 7.69 7.41 1xhbA1 CYS 442 H 0.04 0.99 0.25 -0.55 8.50 9.23 1xhbA1 CYS 442 HA 0.09 0.31 1.13 -0.75 4.58 5.36 1xhbA1 CYS 442 HB2 -0.02 -0.02 0.07 -0.04 2.97 2.95 1xhbA1 CYS 442 HB3 0.02 0.20 0.04 -0.04 2.97 3.20 1xhbA1 LEU 443 H -0.05 0.34 0.27 -0.55 8.37 8.38 1xhbA1 LEU 443 HA -0.09 0.19 0.66 -0.75 4.35 4.37 1xhbA1 LEU 443 HB2 -0.79 -0.06 0.07 -0.04 1.64 0.82 1xhbA1 LEU 443 HB3 -0.67 0.05 -0.01 -0.04 1.64 0.96 1xhbA1 LEU 443 HG -0.43 0.03 0.04 -0.04 1.64 1.24 1xhbA1 LEU 443 HD13 -0.91 -0.01 -0.10 -0.04 0.93 -0.13 1xhbA1 LEU 443 HD23 -0.40 0.00 -0.08 -0.04 0.89 0.37 1xhbA1 ASP 444 H 0.12 0.67 0.18 -0.55 8.40 8.82 1xhbA1 ASP 444 HA 0.53 0.24 0.51 -0.75 4.63 5.16 1xhbA1 ASP 444 HB2 0.19 -0.02 -0.27 -0.04 2.71 2.57 1xhbA1 ASP 444 HB3 0.18 0.09 -0.36 -0.04 2.70 2.57 1xhbA1 ASN 445 H 0.12 0.54 0.24 -0.55 8.53 8.88 1xhbA1 ASN 445 HA 0.13 0.10 0.46 -0.75 4.76 4.70 1xhbA1 ASN 445 HB2 -0.03 0.07 0.11 -0.04 2.88 2.99 1xhbA1 ASN 445 HB3 -0.11 0.06 0.11 -0.04 2.79 2.81 1xhbA1 ASN 445 HD21 -0.12 -0.03 0.09 -0.04 7.03 6.92 1xhbA1 ASN 445 HD22 -0.32 0.07 0.07 -0.04 7.74 7.52 1xhbA1 MET 446 H 0.11 0.08 -0.49 -0.55 8.47 7.63 1xhbA1 MET 446 HA 0.04 0.00 0.24 -0.75 4.52 4.06 1xhbA1 MET 446 HB2 0.08 0.19 -0.09 -0.04 2.15 2.29 1xhbA1 MET 446 HB3 0.05 -0.02 0.21 -0.04 2.03 2.23 1xhbA1 MET 446 HG2 0.21 0.19 -0.10 -0.04 2.63 2.89 1xhbA1 MET 446 HG3 0.24 0.04 -0.00 -0.04 2.56 2.79 1xhbA1 MET 446 HE3 -0.16 -0.00 0.02 -0.04 2.10 1.92 1xhbA1 ALA 447 H 0.01 -0.02 -0.48 -0.55 8.40 7.36 1xhbA1 ALA 447 HA -0.01 -0.01 0.24 -0.75 4.34 3.80 1xhbA1 ALA 447 HB3 0.00 0.04 0.02 -0.04 1.41 1.44 1xhbA1 ARG 448 H 0.02 0.52 -0.45 -0.55 8.46 8.00 1xhbA1 ARG 448 HA 0.01 0.01 0.46 -0.75 4.34 4.07 1xhbA1 ARG 448 HB2 0.03 0.14 0.06 -0.04 1.90 2.08 1xhbA1 ARG 448 HB3 0.02 -0.08 0.09 -0.04 1.80 1.78 1xhbA1 ARG 448 HG2 0.03 -0.09 0.05 -0.04 1.67 1.61 1xhbA1 ARG 448 HG3 0.03 0.11 0.01 -0.04 1.67 1.78 1xhbA1 ARG 448 HD2 0.06 0.12 0.03 -0.04 3.22 3.38 1xhbA1 ARG 448 HD3 0.04 -0.07 0.03 -0.04 3.22 3.18 1xhbA1 LYS 449 H 0.01 0.07 0.15 -0.55 8.42 8.09 1xhbA1 LYS 449 HA -0.01 0.18 0.82 -0.75 4.32 4.55 1xhbA1 LYS 449 HB2 0.00 0.05 0.08 -0.04 1.87 1.96 1xhbA1 LYS 449 HB3 -0.00 -0.10 0.17 -0.04 1.79 1.82 1xhbA1 LYS 449 HG2 -0.00 0.06 -0.07 -0.04 1.46 1.41 1xhbA1 LYS 449 HG3 0.00 -0.02 0.03 -0.04 1.46 1.42 1xhbA1 LYS 449 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 1xhbA1 LYS 449 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1xhbA1 LYS 449 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 1xhbA1 LYS 449 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1xhbA1 GLU 450 H -0.01 0.05 0.14 -0.55 8.60 8.24 1xhbA1 GLU 450 HA -0.01 0.21 0.45 -0.75 4.29 4.19 1xhbA1 GLU 450 HB2 0.00 -0.09 0.15 -0.04 2.09 2.11 1xhbA1 GLU 450 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.08 1xhbA1 GLU 450 HG2 0.00 -0.04 0.09 -0.04 2.34 2.35 1xhbA1 GLU 450 HG3 0.01 0.05 -0.13 -0.04 2.34 2.23 1xhbA1 ASN 451 H 0.00 0.77 0.40 -0.55 8.53 9.16 1xhbA1 ASN 451 HA 0.01 -0.05 0.25 -0.75 4.76 4.23 1xhbA1 ASN 451 HB2 0.01 0.30 0.27 -0.04 2.88 3.43 1xhbA1 ASN 451 HB3 0.01 -0.05 0.15 -0.04 2.79 2.85 1xhbA1 ASN 451 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.88 1xhbA1 ASN 451 HD22 0.01 0.07 -0.11 -0.04 7.74 7.67 1xhbA1 GLU 452 H 0.01 0.42 -0.25 -0.55 8.60 8.23 1xhbA1 GLU 452 HA 0.02 0.10 0.75 -0.75 4.29 4.41 1xhbA1 GLU 452 HB2 0.01 0.22 0.04 -0.04 2.09 2.32 1xhbA1 GLU 452 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 1xhbA1 GLU 452 HG2 0.01 0.14 -0.15 -0.04 2.34 2.30 1xhbA1 GLU 452 HG3 0.01 -0.16 0.05 -0.04 2.34 2.20 1xhbA1 LYS 453 H 0.02 0.08 0.14 -0.55 8.42 8.11 1xhbA1 LYS 453 HA 0.02 0.07 0.50 -0.75 4.32 4.15 1xhbA1 LYS 453 HB2 0.03 -0.06 0.09 -0.04 1.87 1.89 1xhbA1 LYS 453 HB3 0.02 0.17 -0.03 -0.04 1.79 1.91 1xhbA1 LYS 453 HG2 0.02 0.02 -0.05 -0.04 1.46 1.40 1xhbA1 LYS 453 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 1xhbA1 LYS 453 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.65 1xhbA1 LYS 453 HD3 0.01 0.05 -0.01 -0.04 1.68 1.70 1xhbA1 LYS 453 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1xhbA1 LYS 453 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1xhbA1 VAL 454 H 0.01 0.36 0.31 -0.55 8.24 8.37 1xhbA1 VAL 454 HA 0.06 0.05 0.56 -0.75 4.13 4.05 1xhbA1 VAL 454 HB 0.01 -0.04 -0.02 -0.04 2.12 2.03 1xhbA1 VAL 454 HG13 -0.10 0.05 -0.05 -0.04 0.97 0.83 1xhbA1 VAL 454 HG23 0.07 0.01 -0.14 -0.04 0.95 0.85 1xhbA1 GLY 455 H 0.11 0.30 0.23 -0.55 8.43 8.52 1xhbA1 GLY 455 HA2 -0.00 0.26 0.94 -0.51 4.01 4.70 1xhbA1 GLY 455 HA3 0.17 -0.01 0.40 -0.51 4.01 4.06 1xhbA1 ILE 456 H -0.44 0.44 0.08 -0.55 8.25 7.78 1xhbA1 ILE 456 HA -0.04 0.23 0.81 -0.75 4.18 4.43 1xhbA1 ILE 456 HB -0.06 0.05 -0.29 -0.04 1.89 1.56 1xhbA1 ILE 456 HG12 -0.05 -0.08 -0.35 -0.04 1.49 0.97 1xhbA1 ILE 456 HG13 0.04 0.09 -0.47 -0.04 1.21 0.83 1xhbA1 ILE 456 HG23 -0.20 -0.02 -0.31 -0.04 0.93 0.36 1xhbA1 ILE 456 HD13 0.21 -0.02 -0.21 -0.04 0.88 0.81 1xhbA1 PHE 457 H 0.08 0.82 0.24 -0.55 8.34 8.92 1xhbA1 PHE 457 HA 0.02 0.10 0.62 -0.75 4.62 4.61 1xhbA1 PHE 457 HB2 0.04 -0.01 -0.09 -0.04 3.15 3.04 1xhbA1 PHE 457 HB3 0.04 -0.00 0.05 -0.04 3.06 3.10 1xhbA1 PHE 457 HD2 0.03 -0.06 -0.11 -0.04 7.28 7.09 1xhbA1 PHE 457 HE2 0.03 -0.02 0.02 -0.04 7.38 7.36 1xhbA1 PHE 457 HZ 0.02 -0.03 0.05 -0.04 7.32 7.32 1xhbA1 ASN 458 H 0.18 0.14 0.13 -0.55 8.53 8.44 1xhbA1 ASN 458 HA 0.04 0.07 0.50 -0.75 4.76 4.62 1xhbA1 ASN 458 HB2 0.07 0.01 0.13 -0.04 2.88 3.05 1xhbA1 ASN 458 HB3 0.09 -0.05 0.10 -0.04 2.79 2.90 1xhbA1 ASN 458 HD21 0.02 -0.00 0.05 -0.04 7.03 7.06 1xhbA1 ASN 458 HD22 0.02 0.06 0.08 -0.04 7.74 7.85 1xhbA1 CYS 459 H 0.01 0.38 0.33 -0.55 8.50 8.68 1xhbA1 CYS 459 HA -0.13 0.00 0.48 -0.75 4.58 4.18 1xhbA1 CYS 459 HB2 -0.00 0.10 0.14 -0.04 2.97 3.17 1xhbA1 CYS 459 HB3 -0.03 -0.11 0.01 -0.04 2.97 2.80 1xhbA1 HIS 460 H -0.54 0.14 0.24 -0.55 8.41 7.71 1xhbA1 HIS 460 HA 0.03 0.20 0.62 -0.75 4.63 4.72 1xhbA1 HIS 460 HB2 0.02 0.02 0.11 -0.04 3.26 3.37 1xhbA1 HIS 460 HB3 0.03 0.08 0.08 -0.04 3.20 3.35 1xhbA1 HIS 460 HD2 0.03 0.05 -0.00 -0.04 6.97 7.01 1xhbA1 HIS 460 HE1 0.03 0.30 -0.27 -0.04 7.75 7.77 1xhbA1 GLY 461 H -0.06 0.00 -0.23 -0.55 8.43 7.60 1xhbA1 GLY 461 HA2 0.06 -0.02 0.24 -0.51 4.01 3.78 1xhbA1 GLY 461 HA3 0.07 0.14 0.29 -0.51 4.01 4.00 1xhbA1 MET 462 H 0.97 0.00 -0.45 -0.55 8.47 8.45 1xhbA1 MET 462 HA 0.08 0.26 0.93 -0.75 4.52 5.04 1xhbA1 MET 462 HB2 -0.31 -0.04 -0.01 -0.04 2.15 1.75 1xhbA1 MET 462 HB3 -0.06 -0.02 0.13 -0.04 2.03 2.03 1xhbA1 MET 462 HG2 0.02 0.04 -0.14 -0.04 2.63 2.51 1xhbA1 MET 462 HG3 0.08 0.31 -0.20 -0.04 2.56 2.71 1xhbA1 MET 462 HE3 -0.13 -0.01 -0.00 -0.04 2.10 1.92 1xhbA1 GLY 463 H 0.15 0.05 -0.28 -0.55 8.43 7.79 1xhbA1 GLY 463 HA2 0.09 0.01 0.14 -0.51 4.01 3.74 1xhbA1 GLY 463 HA3 0.06 0.14 0.36 -0.51 4.01 4.06 1xhbA1 GLY 464 H 0.04 0.56 0.29 -0.55 8.43 8.77 1xhbA1 GLY 464 HA2 0.03 0.13 0.45 -0.51 4.01 4.11 1xhbA1 GLY 464 HA3 0.05 0.01 0.44 -0.51 4.01 4.00 1xhbA1 ASN 465 H 0.08 0.20 0.23 -0.55 8.53 8.49 1xhbA1 ASN 465 HA -0.02 0.14 0.56 -0.75 4.76 4.68 1xhbA1 ASN 465 HB2 0.10 0.08 0.09 -0.04 2.88 3.11 1xhbA1 ASN 465 HB3 0.06 -0.24 0.14 -0.04 2.79 2.72 1xhbA1 ASN 465 HD21 0.01 0.09 -0.03 -0.04 7.03 7.06 1xhbA1 ASN 465 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 1xhbA1 GLN 466 H 0.15 0.38 -0.47 -0.55 8.47 7.99 1xhbA1 GLN 466 HA 0.24 0.30 0.85 -0.75 4.36 4.99 1xhbA1 GLN 466 HB2 0.00 0.03 -0.02 -0.04 2.15 2.12 1xhbA1 GLN 466 HB3 -0.00 -0.05 0.13 -0.04 2.02 2.06 1xhbA1 GLN 466 HG2 0.09 0.06 -0.17 -0.04 2.40 2.34 1xhbA1 GLN 466 HG3 0.14 -0.02 -0.07 -0.04 2.39 2.40 1xhbA1 GLN 466 HE21 -0.05 0.24 -0.28 -0.04 6.97 6.84 1xhbA1 GLN 466 HE22 0.08 -0.00 -0.17 -0.04 7.69 7.55 1xhbA1 VAL 467 H 0.01 0.34 -0.54 -0.55 8.24 7.49 1xhbA1 VAL 467 HA 0.12 0.12 0.57 -0.75 4.13 4.18 1xhbA1 VAL 467 HB 0.06 0.16 0.05 -0.04 2.12 2.36 1xhbA1 VAL 467 HG13 0.12 -0.02 -0.22 -0.04 0.97 0.81 1xhbA1 VAL 467 HG23 0.05 -0.05 -0.30 -0.04 0.95 0.62 1xhbA1 PHE 468 H 0.22 0.70 0.36 -0.55 8.34 9.07 1xhbA1 PHE 468 HA 0.08 0.20 0.82 -0.75 4.62 4.97 1xhbA1 PHE 468 HB2 -0.02 0.01 -0.11 -0.04 3.15 2.99 1xhbA1 PHE 468 HB3 -0.03 -0.03 -0.15 -0.04 3.06 2.80 1xhbA1 PHE 468 HD2 -0.07 0.03 -0.53 -0.04 7.28 6.67 1xhbA1 PHE 468 HE2 -0.08 0.04 -0.35 -0.04 7.38 6.95 1xhbA1 PHE 468 HZ -0.06 -0.08 -0.30 -0.04 7.32 6.83 1xhbA1 SER 469 H 0.27 0.88 0.35 -0.55 8.46 9.41 1xhbA1 SER 469 HA 0.21 0.25 1.01 -0.75 4.49 5.20 1xhbA1 SER 469 HB2 0.40 -0.06 -0.06 -0.04 3.95 4.19 1xhbA1 SER 469 HB3 0.42 -0.03 0.10 -0.04 3.93 4.38 1xhbA1 TYR 470 H 0.32 0.28 0.12 -0.55 8.29 8.46 1xhbA1 TYR 470 HA 0.06 0.32 0.86 -0.75 4.56 5.05 1xhbA1 TYR 470 HB2 -0.02 0.00 -0.00 -0.04 3.06 3.00 1xhbA1 TYR 470 HB3 0.21 -0.12 0.19 -0.04 2.98 3.21 1xhbA1 TYR 470 HD2 -0.03 -0.05 -0.15 -0.04 7.15 6.89 1xhbA1 TYR 470 HE2 0.04 0.08 -0.12 -0.04 6.85 6.81 1xhbA1 THR 471 H -0.06 0.58 0.19 -0.55 8.28 8.44 1xhbA1 THR 471 HA 0.17 0.07 0.74 -0.75 4.39 4.61 1xhbA1 THR 471 HB 0.10 0.03 0.21 -0.04 4.32 4.61 1xhbA1 THR 471 HG23 0.15 0.09 -0.02 -0.04 1.22 1.39 1xhbA1 ALA 472 H 0.11 0.60 0.26 -0.55 8.40 8.82 1xhbA1 ALA 472 HA 0.02 0.07 0.37 -0.75 4.34 4.05 1xhbA1 ALA 472 HB3 0.09 -0.00 0.03 -0.04 1.41 1.49 1xhbA1 ASN 473 H 0.01 0.04 -0.32 -0.55 8.53 7.71 1xhbA1 ASN 473 HA 0.01 0.16 0.53 -0.75 4.76 4.70 1xhbA1 ASN 473 HB2 0.03 -0.04 0.04 -0.04 2.88 2.87 1xhbA1 ASN 473 HB3 0.04 0.02 0.14 -0.04 2.79 2.95 1xhbA1 ASN 473 HD21 0.02 0.09 0.03 -0.04 7.03 7.12 1xhbA1 ASN 473 HD22 0.09 -0.01 0.02 -0.04 7.74 7.80 1xhbA1 LYS 474 H -0.19 0.45 -0.76 -0.55 8.42 7.37 1xhbA1 LYS 474 HA -0.55 0.06 0.29 -0.75 4.32 3.37 1xhbA1 LYS 474 HB2 0.06 0.01 0.08 -0.04 1.87 1.98 1xhbA1 LYS 474 HB3 0.15 0.14 0.21 -0.04 1.79 2.25 1xhbA1 LYS 474 HG2 -0.02 0.03 -0.30 -0.04 1.46 1.14 1xhbA1 LYS 474 HG3 0.03 -0.05 -0.13 -0.04 1.46 1.27 1xhbA1 LYS 474 HD2 0.08 0.00 0.07 -0.04 1.69 1.80 1xhbA1 LYS 474 HD3 0.03 0.04 0.04 -0.04 1.68 1.75 1xhbA1 LYS 474 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 1xhbA1 LYS 474 HE3 0.12 0.00 0.02 -0.04 2.99 3.10 1xhbA1 GLU 475 H -0.11 -0.07 -0.31 -0.55 8.60 7.57 1xhbA1 GLU 475 HA 0.23 0.35 0.99 -0.75 4.29 5.10 1xhbA1 GLU 475 HB2 0.03 0.03 0.04 -0.04 2.09 2.15 1xhbA1 GLU 475 HB3 0.02 0.10 -0.04 -0.04 1.99 2.02 1xhbA1 GLU 475 HG2 -0.01 -0.23 0.02 -0.04 2.34 2.07 1xhbA1 GLU 475 HG3 -0.00 0.01 -0.20 -0.04 2.34 2.11 1xhbA1 ILE 476 H 0.03 0.26 0.12 -0.55 8.25 8.12 1xhbA1 ILE 476 HA 0.08 0.18 0.86 -0.75 4.18 4.55 1xhbA1 ILE 476 HB -0.58 -0.05 0.20 -0.04 1.89 1.42 1xhbA1 ILE 476 HG12 -0.05 0.01 -0.16 -0.04 1.49 1.24 1xhbA1 ILE 476 HG13 -0.43 0.03 -0.12 -0.04 1.21 0.65 1xhbA1 ILE 476 HG23 -0.30 -0.01 -0.18 -0.04 0.93 0.40 1xhbA1 ILE 476 HD13 -1.08 -0.00 -0.14 -0.04 0.88 -0.39 1xhbA1 ARG 477 H 0.11 0.77 0.27 -0.55 8.46 9.06 1xhbA1 ARG 477 HA -0.02 0.24 1.24 -0.75 4.34 5.05 1xhbA1 ARG 477 HB2 -0.15 0.21 -0.03 -0.04 1.90 1.89 1xhbA1 ARG 477 HB3 -0.04 -0.10 -0.16 -0.04 1.80 1.46 1xhbA1 ARG 477 HG2 0.16 0.03 0.07 -0.04 1.67 1.89 1xhbA1 ARG 477 HG3 0.11 -0.08 -0.23 -0.04 1.67 1.43 1xhbA1 ARG 477 HD2 0.01 -0.08 -0.08 -0.04 3.22 3.03 1xhbA1 ARG 477 HD3 0.20 -0.06 -0.03 -0.04 3.22 3.28 1xhbA1 THR 478 H -0.29 0.60 0.07 -0.55 8.28 8.12 1xhbA1 THR 478 HA -0.66 0.11 0.70 -0.75 4.39 3.78 1xhbA1 THR 478 HB -1.33 0.12 0.03 -0.04 4.32 3.10 1xhbA1 THR 478 HG23 -0.28 -0.03 0.01 -0.04 1.22 0.88 1xhbA1 ASP 479 H -2.88 0.19 0.04 -0.55 8.40 5.21 1xhbA1 ASP 479 HA -3.15 0.01 0.37 -0.75 4.63 1.11 1xhbA1 ASP 479 HB2 -0.56 0.07 -0.06 -0.04 2.71 2.12 1xhbA1 ASP 479 HB3 -0.46 -0.02 0.30 -0.04 2.70 2.47 1xhbA1 ASP 480 H -0.36 0.13 0.31 -0.55 8.40 7.93 1xhbA1 ASP 480 HA -0.25 0.30 0.94 -0.75 4.63 4.86 1xhbA1 ASP 480 HB2 -0.04 0.03 0.18 -0.04 2.71 2.84 1xhbA1 ASP 480 HB3 -0.08 -0.06 -0.00 -0.04 2.70 2.51 1xhbA1 LEU 481 H -0.29 0.43 0.09 -0.55 8.37 8.06 1xhbA1 LEU 481 HA -0.11 0.21 0.67 -0.75 4.35 4.37 1xhbA1 LEU 481 HB2 -0.16 0.11 0.08 -0.04 1.64 1.62 1xhbA1 LEU 481 HB3 -0.08 -0.01 -0.16 -0.04 1.64 1.35 1xhbA1 LEU 481 HG -0.05 0.01 -0.28 -0.04 1.64 1.28 1xhbA1 LEU 481 HD13 -0.08 -0.02 -0.25 -0.04 0.93 0.54 1xhbA1 LEU 481 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 1xhbA1 CYS 482 H -0.07 0.64 0.23 -0.55 8.50 8.75 1xhbA1 CYS 482 HA -0.05 0.20 0.82 -0.75 4.58 4.80 1xhbA1 CYS 482 HB2 -0.12 0.02 -0.05 -0.04 2.97 2.79 1xhbA1 CYS 482 HB3 -0.02 0.08 -0.05 -0.04 2.97 2.95 1xhbA1 LEU 483 H -0.02 0.49 0.25 -0.55 8.37 8.54 1xhbA1 LEU 483 HA 0.04 0.16 0.54 -0.75 4.35 4.34 1xhbA1 LEU 483 HB2 -0.38 -0.00 0.19 -0.04 1.64 1.41 1xhbA1 LEU 483 HB3 -0.12 -0.01 -0.09 -0.04 1.64 1.37 1xhbA1 LEU 483 HG -0.20 0.02 -0.13 -0.04 1.64 1.30 1xhbA1 LEU 483 HD13 -0.01 0.02 -0.19 -0.04 0.93 0.72 1xhbA1 LEU 483 HD23 -0.65 -0.01 -0.10 -0.04 0.89 0.10 1xhbA1 ASP 484 H 0.13 0.75 0.41 -0.55 8.40 9.14 1xhbA1 ASP 484 HA 0.23 0.33 0.99 -0.75 4.63 5.42 1xhbA1 ASP 484 HB2 0.08 0.02 -0.11 -0.04 2.71 2.66 1xhbA1 ASP 484 HB3 0.07 -0.08 0.04 -0.04 2.70 2.69 1xhbA1 VAL 485 H -0.05 0.52 0.29 -0.55 8.24 8.45 1xhbA1 VAL 485 HA -0.10 0.24 0.89 -0.75 4.13 4.40 1xhbA1 VAL 485 HB -1.92 0.02 0.06 -0.04 2.12 0.24 1xhbA1 VAL 485 HG13 -0.26 -0.03 -0.20 -0.04 0.97 0.44 1xhbA1 VAL 485 HG23 -0.15 0.03 -0.25 -0.04 0.95 0.54 1xhbA1 SER 486 H -0.04 0.15 0.16 -0.55 8.46 8.18 1xhbA1 SER 486 HA 0.02 0.20 0.96 -0.75 4.49 4.92 1xhbA1 SER 486 HB2 0.00 0.02 -0.03 -0.04 3.95 3.91 1xhbA1 SER 486 HB3 0.01 -0.00 0.12 -0.04 3.93 4.02 1xhbA1 LYS 487 H -0.03 0.18 0.14 -0.55 8.42 8.15 1xhbA1 LYS 487 HA -0.00 0.14 0.62 -0.75 4.32 4.32 1xhbA1 LYS 487 HB2 -0.00 0.02 0.13 -0.04 1.87 1.97 1xhbA1 LYS 487 HB3 -0.00 0.05 -0.21 -0.04 1.79 1.59 1xhbA1 LYS 487 HG2 -0.01 -0.09 0.02 -0.04 1.46 1.35 1xhbA1 LYS 487 HG3 -0.01 0.10 -0.34 -0.04 1.46 1.17 1xhbA1 LYS 487 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 1xhbA1 LYS 487 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 1xhbA1 LYS 487 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1xhbA1 LYS 487 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1xhbA1 LEU 488 H -0.00 0.16 0.14 -0.55 8.37 8.11 1xhbA1 LEU 488 HA -0.00 0.01 0.42 -0.75 4.35 4.02 1xhbA1 LEU 488 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 1xhbA1 LEU 488 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 1xhbA1 LEU 488 HG -0.00 0.02 0.11 -0.04 1.64 1.72 1xhbA1 LEU 488 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1xhbA1 LEU 488 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 1xhbA1 ASN 489 H 0.00 0.10 0.19 -0.55 8.53 8.27 1xhbA1 ASN 489 HA 0.01 0.41 0.55 -0.75 4.76 4.98 1xhbA1 ASN 489 HB2 0.00 0.17 -0.07 -0.04 2.88 2.94 1xhbA1 ASN 489 HB3 0.01 -0.02 0.19 -0.04 2.79 2.93 1xhbA1 ASN 489 HD21 0.01 -0.14 0.10 -0.04 7.03 6.97 1xhbA1 ASN 489 HD22 0.02 0.05 0.12 -0.04 7.74 7.89 1xhbA1 GLY 490 H -0.01 0.26 -1.04 -0.55 8.43 7.08 1xhbA1 GLY 490 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 1xhbA1 GLY 490 HA3 -0.01 -0.08 0.26 -0.51 4.01 3.67 1xhbA1 PRO 491 HA 0.01 0.13 0.56 -0.51 4.44 4.63 1xhbA1 PRO 491 HB2 0.01 0.05 -0.06 -0.04 2.28 2.24 1xhbA1 PRO 491 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1xhbA1 PRO 491 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1xhbA1 PRO 491 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1xhbA1 PRO 491 HD2 -0.00 0.00 0.21 -0.04 3.68 3.85 1xhbA1 PRO 491 HD3 0.00 0.12 0.19 -0.04 3.65 3.93 1xhbA1 VAL 492 H 0.02 0.22 0.12 -0.55 8.24 8.05 1xhbA1 VAL 492 HA 0.05 0.27 0.80 -0.75 4.13 4.49 1xhbA1 VAL 492 HB 0.19 -0.01 -0.10 -0.04 2.12 2.15 1xhbA1 VAL 492 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 1xhbA1 VAL 492 HG23 -0.04 -0.02 -0.14 -0.04 0.95 0.71 1xhbA1 THR 493 H 0.04 0.54 0.26 -0.55 8.28 8.57 1xhbA1 THR 493 HA 0.02 0.12 0.84 -0.75 4.39 4.62 1xhbA1 THR 493 HB 0.02 0.03 -0.34 -0.04 4.32 3.99 1xhbA1 THR 493 HG23 0.02 0.02 -0.25 -0.04 1.22 0.96 1xhbA1 MET 494 H 0.02 0.72 0.11 -0.55 8.47 8.78 1xhbA1 MET 494 HA 0.01 0.27 0.73 -0.75 4.52 4.78 1xhbA1 MET 494 HB2 -0.00 0.03 0.08 -0.04 2.15 2.22 1xhbA1 MET 494 HB3 -0.02 -0.07 -0.11 -0.04 2.03 1.80 1xhbA1 MET 494 HG2 0.04 -0.00 -0.23 -0.04 2.63 2.40 1xhbA1 MET 494 HG3 0.03 0.07 -0.14 -0.04 2.56 2.48 1xhbA1 MET 494 HE3 0.02 0.09 -0.17 -0.04 2.10 1.99 1xhbA1 LEU 495 H 0.01 0.73 0.28 -0.55 8.37 8.83 1xhbA1 LEU 495 HA 0.00 -0.01 1.06 -0.75 4.35 4.64 1xhbA1 LEU 495 HB2 0.02 0.09 0.05 -0.04 1.64 1.76 1xhbA1 LEU 495 HB3 0.02 0.13 0.01 -0.04 1.64 1.76 1xhbA1 LEU 495 HG 0.03 -0.03 0.02 -0.04 1.64 1.62 1xhbA1 LEU 495 HD13 0.02 0.01 -0.27 -0.04 0.93 0.65 1xhbA1 LEU 495 HD23 0.06 0.01 -0.06 -0.04 0.89 0.85 1xhbA1 LYS 496 H 0.00 0.06 0.17 -0.55 8.42 8.10 1xhbA1 LYS 496 HA -0.03 0.13 0.48 -0.75 4.32 4.15 1xhbA1 LYS 496 HB2 0.03 -0.06 0.13 -0.04 1.87 1.93 1xhbA1 LYS 496 HB3 0.03 0.10 -0.06 -0.04 1.79 1.82 1xhbA1 LYS 496 HG2 0.01 -0.09 0.10 -0.04 1.46 1.45 1xhbA1 LYS 496 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 1xhbA1 LYS 496 HD2 0.11 0.05 0.02 -0.04 1.69 1.83 1xhbA1 LYS 496 HD3 0.05 0.07 0.06 -0.04 1.68 1.82 1xhbA1 LYS 496 HE2 0.07 0.03 0.01 -0.04 2.99 3.06 1xhbA1 LYS 496 HE3 0.03 -0.05 0.02 -0.04 2.99 2.94 1xhbA1 CYS 497 H -0.12 0.53 0.30 -0.55 8.50 8.66 1xhbA1 CYS 497 HA -0.28 0.04 0.48 -0.75 4.58 4.07 1xhbA1 CYS 497 HB2 -0.27 -0.00 0.08 -0.04 2.97 2.73 1xhbA1 CYS 497 HB3 -0.37 0.02 -0.13 -0.04 2.97 2.44 1xhbA1 HIS 498 H -0.63 0.18 0.24 -0.55 8.41 7.65 1xhbA1 HIS 498 HA -0.03 0.14 0.66 -0.75 4.63 4.64 1xhbA1 HIS 498 HB2 -0.00 -0.02 0.06 -0.04 3.26 3.26 1xhbA1 HIS 498 HB3 -0.01 0.07 0.05 -0.04 3.20 3.27 1xhbA1 HIS 498 HD2 0.00 0.05 0.01 -0.04 6.97 6.99 1xhbA1 HIS 498 HE1 0.00 0.30 -0.22 -0.04 7.75 7.79 1xhbA1 HIS 499 H 0.18 0.18 0.06 -0.55 8.41 8.28 1xhbA1 HIS 499 HA 0.01 0.21 0.66 -0.75 4.63 4.76 1xhbA1 HIS 499 HB2 -0.01 -0.04 0.14 -0.04 3.26 3.32 1xhbA1 HIS 499 HB3 -0.01 -0.01 0.23 -0.04 3.20 3.37 1xhbA1 HIS 499 HD2 -0.09 -0.02 0.01 -0.04 6.97 6.83 1xhbA1 HIS 499 HE1 -0.13 0.02 -0.06 -0.04 7.75 7.53 1xhbA1 LEU 500 H 0.69 0.17 -0.74 -0.55 8.37 7.95 1xhbA1 LEU 500 HA 0.09 0.27 0.90 -0.75 4.35 4.86 1xhbA1 LEU 500 HB2 -0.25 0.01 -0.06 -0.04 1.64 1.30 1xhbA1 LEU 500 HB3 -0.05 0.00 0.12 -0.04 1.64 1.67 1xhbA1 LEU 500 HG -0.06 0.02 -0.04 -0.04 1.64 1.51 1xhbA1 LEU 500 HD13 0.05 -0.01 -0.31 -0.04 0.93 0.61 1xhbA1 LEU 500 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 1xhbA1 LYS 501 H 0.16 0.19 -0.24 -0.55 8.42 7.98 1xhbA1 LYS 501 HA 0.09 0.13 0.13 -0.75 4.32 3.92 1xhbA1 LYS 501 HB2 0.03 0.12 -0.00 -0.04 1.87 1.98 1xhbA1 LYS 501 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 1xhbA1 LYS 501 HG2 0.05 0.17 -0.04 -0.04 1.46 1.59 1xhbA1 LYS 501 HG3 0.05 -0.01 -0.23 -0.04 1.46 1.23 1xhbA1 LYS 501 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.58 1xhbA1 LYS 501 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 1xhbA1 LYS 501 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 1xhbA1 LYS 501 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1xhbA1 GLY 502 H 0.01 0.16 0.21 -0.55 8.43 8.26 1xhbA1 GLY 502 HA2 -0.04 0.05 0.41 -0.51 4.01 3.91 1xhbA1 GLY 502 HA3 0.00 0.04 0.38 -0.51 4.01 3.92 1xhbA1 ASN 503 H 0.07 0.17 0.26 -0.55 8.53 8.49 1xhbA1 ASN 503 HA 0.00 0.06 0.68 -0.75 4.76 4.75 1xhbA1 ASN 503 HB2 0.12 -0.03 0.15 -0.04 2.88 3.08 1xhbA1 ASN 503 HB3 0.13 0.05 0.23 -0.04 2.79 3.15 1xhbA1 ASN 503 HD21 0.02 -0.01 0.07 -0.04 7.03 7.07 1xhbA1 ASN 503 HD22 0.04 -0.02 0.05 -0.04 7.74 7.78 1xhbA1 GLN 504 H 0.12 0.57 -0.37 -0.55 8.47 8.25 1xhbA1 GLN 504 HA 0.28 0.37 0.90 -0.75 4.36 5.15 1xhbA1 GLN 504 HB2 -0.02 0.07 0.08 -0.04 2.15 2.23 1xhbA1 GLN 504 HB3 0.03 -0.07 0.15 -0.04 2.02 2.09 1xhbA1 GLN 504 HG2 0.07 0.14 -0.23 -0.04 2.40 2.33 1xhbA1 GLN 504 HG3 0.10 -0.13 -0.23 -0.04 2.39 2.09 1xhbA1 GLN 504 HE21 -0.31 0.21 0.00 -0.04 6.97 6.82 1xhbA1 GLN 504 HE22 -0.05 -0.05 -0.11 -0.04 7.69 7.43 1xhbA1 LEU 505 H -0.12 0.24 -0.45 -0.55 8.37 7.50 1xhbA1 LEU 505 HA 0.11 0.28 0.77 -0.75 4.35 4.75 1xhbA1 LEU 505 HB2 -0.02 -0.17 -0.08 -0.04 1.64 1.33 1xhbA1 LEU 505 HB3 -0.17 0.11 0.14 -0.04 1.64 1.68 1xhbA1 LEU 505 HG -0.05 -0.05 -0.25 -0.04 1.64 1.25 1xhbA1 LEU 505 HD13 0.05 0.03 -0.01 -0.04 0.93 0.96 1xhbA1 LEU 505 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 1xhbA1 TRP 506 H 0.37 0.79 0.34 -0.55 7.97 8.92 1xhbA1 TRP 506 HA 0.05 0.19 1.02 -0.75 4.62 5.13 1xhbA1 TRP 506 HB2 0.22 -0.01 -0.06 -0.04 3.23 3.35 1xhbA1 TRP 506 HB3 0.05 -0.02 -0.20 -0.04 3.23 3.02 1xhbA1 TRP 506 HD1 0.08 0.14 -0.32 -0.04 7.22 7.08 1xhbA1 TRP 506 HE1 0.07 0.55 -0.05 -0.04 10.20 10.72 1xhbA1 TRP 506 HE3 -0.01 0.03 -0.52 -0.04 7.59 7.05 1xhbA1 TRP 506 HZ2 -0.11 -0.04 -0.35 -0.04 7.44 6.90 1xhbA1 TRP 506 HZ3 -0.06 0.02 -0.19 -0.04 7.13 6.86 1xhbA1 TRP 506 HH2 -0.14 -0.01 -0.19 -0.04 7.19 6.80 1xhbA1 GLU 507 H 0.16 0.60 0.22 -0.55 8.60 9.03 1xhbA1 GLU 507 HA 0.23 0.16 0.93 -0.75 4.29 4.85 1xhbA1 GLU 507 HB2 0.06 0.00 -0.02 -0.04 2.09 2.09 1xhbA1 GLU 507 HB3 0.05 -0.02 0.09 -0.04 1.99 2.08 1xhbA1 GLU 507 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.21 1xhbA1 GLU 507 HG3 0.03 -0.04 -0.39 -0.04 2.34 1.90 1xhbA1 TYR 508 H 0.18 0.20 0.16 -0.55 8.29 8.27 1xhbA1 TYR 508 HA -0.14 0.36 1.03 -0.75 4.56 5.06 1xhbA1 TYR 508 HB2 -0.93 0.00 -0.06 -0.04 3.06 2.03 1xhbA1 TYR 508 HB3 -0.51 -0.03 0.06 -0.04 2.98 2.46 1xhbA1 TYR 508 HD2 -0.49 0.05 -0.12 -0.04 7.15 6.55 1xhbA1 TYR 508 HE2 0.03 0.07 -0.14 -0.04 6.85 6.77 1xhbA1 ASP 509 H -0.51 0.62 0.15 -0.55 8.40 8.10 1xhbA1 ASP 509 HA -0.25 0.24 0.91 -0.75 4.63 4.78 1xhbA1 ASP 509 HB2 -0.12 0.11 -0.03 -0.04 2.71 2.63 1xhbA1 ASP 509 HB3 -0.19 -0.17 0.20 -0.04 2.70 2.50 1xhbA1 PRO 510 HA -0.27 0.12 0.39 -0.51 4.44 4.17 1xhbA1 PRO 510 HB2 0.12 0.05 0.03 -0.04 2.28 2.45 1xhbA1 PRO 510 HB3 0.13 0.06 0.09 -0.04 2.02 2.27 1xhbA1 PRO 510 HG2 -0.04 -0.02 0.04 -0.04 2.03 1.97 1xhbA1 PRO 510 HG3 0.01 0.08 0.06 -0.04 2.03 2.15 1xhbA1 PRO 510 HD2 -0.17 0.09 0.28 -0.04 3.68 3.83 1xhbA1 PRO 510 HD3 -0.25 0.26 0.01 -0.04 3.65 3.63 1xhbA1 VAL 511 H -0.13 -0.03 -0.39 -0.55 8.24 7.14 1xhbA1 VAL 511 HA -0.02 0.22 0.78 -0.75 4.13 4.36 1xhbA1 VAL 511 HB -0.05 -0.10 0.12 -0.04 2.12 2.05 1xhbA1 VAL 511 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 1xhbA1 VAL 511 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1xhbA1 LYS 512 H -0.10 -0.02 0.02 -0.55 8.42 7.77 1xhbA1 LYS 512 HA -0.04 0.15 0.49 -0.75 4.32 4.18 1xhbA1 LYS 512 HB2 -0.07 -0.06 0.10 -0.04 1.87 1.79 1xhbA1 LYS 512 HB3 -0.03 0.03 0.11 -0.04 1.79 1.86 1xhbA1 LYS 512 HG2 -0.03 0.05 -0.01 -0.04 1.46 1.43 1xhbA1 LYS 512 HG3 -0.04 -0.07 0.05 -0.04 1.46 1.35 1xhbA1 LYS 512 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1xhbA1 LYS 512 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1xhbA1 LYS 512 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1xhbA1 LYS 512 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1xhbA1 LEU 513 H -0.21 0.43 -0.24 -0.55 8.37 7.81 1xhbA1 LEU 513 HA -0.17 0.07 0.30 -0.75 4.35 3.79 1xhbA1 LEU 513 HB2 0.02 0.12 0.05 -0.04 1.64 1.79 1xhbA1 LEU 513 HB3 0.11 -0.02 0.15 -0.04 1.64 1.85 1xhbA1 LEU 513 HG -0.01 0.12 -0.49 -0.04 1.64 1.22 1xhbA1 LEU 513 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.77 1xhbA1 LEU 513 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 1xhbA1 THR 514 H -0.11 -0.05 -0.21 -0.55 8.28 7.37 1xhbA1 THR 514 HA 0.22 0.45 0.85 -0.75 4.39 5.15 1xhbA1 THR 514 HB 0.10 -0.07 0.05 -0.04 4.32 4.36 1xhbA1 THR 514 HG23 0.04 0.05 -0.07 -0.04 1.22 1.19 1xhbA1 LEU 515 H 0.24 0.20 0.08 -0.55 8.37 8.35 1xhbA1 LEU 515 HA 0.18 0.28 0.74 -0.75 4.35 4.80 1xhbA1 LEU 515 HB2 -0.08 -0.00 0.05 -0.04 1.64 1.57 1xhbA1 LEU 515 HB3 -0.03 -0.00 0.00 -0.04 1.64 1.57 1xhbA1 LEU 515 HG 0.18 0.05 -0.30 -0.04 1.64 1.53 1xhbA1 LEU 515 HD13 -0.63 -0.01 -0.18 -0.04 0.93 0.07 1xhbA1 LEU 515 HD23 -0.27 0.01 -0.21 -0.04 0.89 0.37 1xhbA1 GLN 516 H 0.15 0.44 0.13 -0.55 8.47 8.64 1xhbA1 GLN 516 HA 0.17 0.13 1.06 -0.75 4.36 4.97 1xhbA1 GLN 516 HB2 0.04 0.24 -0.13 -0.04 2.15 2.25 1xhbA1 GLN 516 HB3 0.07 -0.14 -0.05 -0.04 2.02 1.86 1xhbA1 GLN 516 HG2 0.04 -0.02 -0.00 -0.04 2.40 2.38 1xhbA1 GLN 516 HG3 -0.00 -0.05 -0.39 -0.04 2.39 1.91 1xhbA1 GLN 516 HE21 -0.02 -0.00 -0.08 -0.04 6.97 6.83 1xhbA1 GLN 516 HE22 -0.03 -0.07 -0.12 -0.04 7.69 7.43 1xhbA1 HIS 517 H -0.01 0.47 0.19 -0.55 8.41 8.51 1xhbA1 HIS 517 HA -1.02 0.16 0.67 -0.75 4.63 3.70 1xhbA1 HIS 517 HB2 -1.15 0.00 -0.02 -0.04 3.26 2.05 1xhbA1 HIS 517 HB3 -0.40 -0.09 0.05 -0.04 3.20 2.71 1xhbA1 HIS 517 HD2 -2.07 0.08 -0.08 -0.04 6.97 4.86 1xhbA1 HIS 517 HE1 -0.18 0.06 -0.00 -0.04 7.75 7.59 1xhbA1 VAL 518 H -0.52 0.41 0.19 -0.55 8.24 7.77 1xhbA1 VAL 518 HA -0.18 0.04 0.34 -0.75 4.13 3.57 1xhbA1 VAL 518 HB -0.27 0.01 0.12 -0.04 2.12 1.94 1xhbA1 VAL 518 HG13 -0.11 -0.01 -0.14 -0.04 0.97 0.67 1xhbA1 VAL 518 HG23 -0.09 -0.00 -0.10 -0.04 0.95 0.72 1xhbA1 ASN 519 H -0.62 0.10 0.01 -0.55 8.53 7.47 1xhbA1 ASN 519 HA -0.15 -0.01 0.32 -0.75 4.76 4.17 1xhbA1 ASN 519 HB2 -0.31 -0.01 0.09 -0.04 2.88 2.61 1xhbA1 ASN 519 HB3 -0.07 -0.03 -0.11 -0.04 2.79 2.54 1xhbA1 ASN 519 HD21 -0.06 -0.12 -0.19 -0.04 7.03 6.62 1xhbA1 ASN 519 HD22 -0.04 0.03 -0.11 -0.04 7.74 7.58 1xhbA1 SER 520 H 0.00 0.00 -0.14 -0.55 8.46 7.78 1xhbA1 SER 520 HA -0.00 0.01 0.45 -0.75 4.49 4.20 1xhbA1 SER 520 HB2 0.02 -0.10 -0.02 -0.04 3.95 3.81 1xhbA1 SER 520 HB3 0.07 -0.01 -0.14 -0.04 3.93 3.81 1xhbA1 ASN 521 H -0.01 0.01 0.01 -0.55 8.53 8.00 1xhbA1 ASN 521 HA -0.05 0.55 1.01 -0.75 4.76 5.52 1xhbA1 ASN 521 HB2 -0.03 0.08 0.01 -0.04 2.88 2.90 1xhbA1 ASN 521 HB3 -0.01 -0.12 0.16 -0.04 2.79 2.77 1xhbA1 ASN 521 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.01 1xhbA1 ASN 521 HD22 -0.01 -0.07 0.12 -0.04 7.74 7.74 1xhbA1 GLN 522 H 0.00 0.14 -0.48 -0.55 8.47 7.58 1xhbA1 GLN 522 HA 0.03 0.09 0.85 -0.75 4.36 4.57 1xhbA1 GLN 522 HB2 0.03 -0.01 -0.18 -0.04 2.15 1.95 1xhbA1 GLN 522 HB3 0.04 0.20 -0.35 -0.04 2.02 1.87 1xhbA1 GLN 522 HG2 0.02 -0.01 -0.32 -0.04 2.40 2.05 1xhbA1 GLN 522 HG3 0.01 -0.14 -0.29 -0.04 2.39 1.93 1xhbA1 GLN 522 HE21 0.01 0.06 0.01 -0.04 6.97 7.01 1xhbA1 GLN 522 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.58 1xhbA1 CYS 523 H 0.08 0.81 0.25 -0.55 8.50 9.09 1xhbA1 CYS 523 HA 0.16 0.18 0.91 -0.75 4.58 5.07 1xhbA1 CYS 523 HB2 0.10 -0.02 0.01 -0.04 2.97 3.02 1xhbA1 CYS 523 HB3 0.17 0.08 0.08 -0.04 2.97 3.26 1xhbA1 LEU 524 H 0.28 0.26 0.25 -0.55 8.37 8.60 1xhbA1 LEU 524 HA 0.22 0.35 1.10 -0.75 4.35 5.27 1xhbA1 LEU 524 HB2 0.20 0.02 0.06 -0.04 1.64 1.87 1xhbA1 LEU 524 HB3 -0.08 -0.05 0.15 -0.04 1.64 1.61 1xhbA1 LEU 524 HG -0.03 0.03 -0.09 -0.04 1.64 1.51 1xhbA1 LEU 524 HD13 -0.02 0.08 -0.08 -0.04 0.93 0.87 1xhbA1 LEU 524 HD23 -1.23 -0.02 -0.11 -0.04 0.89 -0.52 1xhbA1 ASP 525 H 0.26 0.46 0.24 -0.55 8.40 8.81 1xhbA1 ASP 525 HA 0.38 0.29 0.68 -0.75 4.63 5.22 1xhbA1 ASP 525 HB2 0.01 -0.23 0.01 -0.04 2.71 2.47 1xhbA1 ASP 525 HB3 0.11 -0.08 -0.30 -0.04 2.70 2.39 1xhbA1 LYS 526 H -0.05 0.07 0.17 -0.55 8.42 8.05 1xhbA1 LYS 526 HA 0.03 0.02 0.32 -0.75 4.32 3.94 1xhbA1 LYS 526 HB2 -0.05 0.02 0.14 -0.04 1.87 1.93 1xhbA1 LYS 526 HB3 -0.12 -0.10 0.17 -0.04 1.79 1.70 1xhbA1 LYS 526 HG2 -0.04 -0.13 0.02 -0.04 1.46 1.26 1xhbA1 LYS 526 HG3 -0.02 0.20 -0.27 -0.04 1.46 1.33 1xhbA1 LYS 526 HD2 -0.04 0.09 -0.02 -0.04 1.69 1.68 1xhbA1 LYS 526 HD3 -0.07 -0.09 0.00 -0.04 1.68 1.48 1xhbA1 LYS 526 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.92 1xhbA1 LYS 526 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.89 1xhbA1 ALA 527 H -0.01 0.03 0.10 -0.55 8.40 7.97 1xhbA1 ALA 527 HA 0.01 0.19 0.56 -0.75 4.34 4.34 1xhbA1 ALA 527 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 1xhbA1 THR 528 H 0.00 0.20 0.10 -0.55 8.28 8.04 1xhbA1 THR 528 HA -0.00 0.09 0.57 -0.75 4.39 4.30 1xhbA1 THR 528 HB 0.01 0.01 0.06 -0.04 4.32 4.36 1xhbA1 THR 528 HG23 0.01 0.02 -0.04 -0.04 1.22 1.16 1xhbA1 GLU 529 H 0.00 0.11 0.11 -0.55 8.60 8.28 1xhbA1 GLU 529 HA -0.00 0.16 0.66 -0.75 4.29 4.35 1xhbA1 GLU 529 HB2 0.00 0.02 0.05 -0.04 2.09 2.12 1xhbA1 GLU 529 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 1xhbA1 GLU 529 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 1xhbA1 GLU 529 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1xhbA1 GLU 530 H 0.00 0.17 0.10 -0.55 8.60 8.33 1xhbA1 GLU 530 HA 0.01 0.03 0.38 -0.75 4.29 3.96 1xhbA1 GLU 530 HB2 0.01 -0.05 -0.34 -0.04 2.09 1.66 1xhbA1 GLU 530 HB3 0.01 0.13 0.16 -0.04 1.99 2.24 1xhbA1 GLU 530 HG2 0.01 -0.03 0.10 -0.04 2.34 2.38 1xhbA1 GLU 530 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1xhbA1 ASP 531 H 0.00 0.30 -1.53 -0.55 8.40 6.62 1xhbA1 ASP 531 HA 0.01 0.14 0.66 -0.75 4.63 4.69 1xhbA1 ASP 531 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 1xhbA1 ASP 531 HB3 0.00 0.02 0.11 -0.04 2.70 2.80 1xhbA1 SER 532 H 0.00 0.07 -0.31 -0.55 8.46 7.68 1xhbA1 SER 532 HA -0.02 0.34 0.36 -0.75 4.49 4.41 1xhbA1 SER 532 HB2 0.00 -0.14 0.09 -0.04 3.95 3.86 1xhbA1 SER 532 HB3 0.01 0.01 -0.01 -0.04 3.93 3.91 1xhbA1 GLN 533 H -0.02 0.04 -0.55 -0.55 8.47 7.39 1xhbA1 GLN 533 HA -0.29 0.31 1.12 -0.75 4.36 4.75 1xhbA1 GLN 533 HB2 0.05 -0.03 0.04 -0.04 2.15 2.17 1xhbA1 GLN 533 HB3 0.03 0.00 0.24 -0.04 2.02 2.24 1xhbA1 GLN 533 HG2 0.03 0.08 0.01 -0.04 2.40 2.48 1xhbA1 GLN 533 HG3 0.05 -0.10 -0.30 -0.04 2.39 2.00 1xhbA1 GLN 533 HE21 0.20 -0.01 -0.00 -0.04 6.97 7.12 1xhbA1 GLN 533 HE22 0.49 0.01 -0.00 -0.04 7.69 8.15 1xhbA1 VAL 534 H -0.07 0.38 -0.04 -0.55 8.24 7.96 1xhbA1 VAL 534 HA -0.08 0.10 0.80 -0.75 4.13 4.20 1xhbA1 VAL 534 HB -0.01 0.16 0.12 -0.04 2.12 2.35 1xhbA1 VAL 534 HG13 0.01 -0.04 -0.23 -0.04 0.97 0.67 1xhbA1 VAL 534 HG23 -0.01 -0.04 -0.01 -0.04 0.95 0.86 1xhbA1 PRO 535 HA 0.07 0.05 0.35 -0.51 4.44 4.40 1xhbA1 PRO 535 HB2 -0.02 0.07 0.01 -0.04 2.28 2.29 1xhbA1 PRO 535 HB3 0.03 -0.06 -0.02 -0.04 2.02 1.93 1xhbA1 PRO 535 HG2 -0.07 0.01 -0.05 -0.04 2.03 1.88 1xhbA1 PRO 535 HG3 -0.17 0.00 -0.08 -0.04 2.03 1.74 1xhbA1 PRO 535 HD2 -0.05 0.44 0.21 -0.04 3.68 4.24 1xhbA1 PRO 535 HD3 -0.07 0.05 -0.24 -0.04 3.65 3.34 1xhbA1 SER 536 H 0.12 0.49 0.23 -0.55 8.46 8.75 1xhbA1 SER 536 HA 0.04 0.22 0.90 -0.75 4.49 4.90 1xhbA1 SER 536 HB2 0.04 -0.04 0.06 -0.04 3.95 3.97 1xhbA1 SER 536 HB3 0.03 -0.01 -0.05 -0.04 3.93 3.86 1xhbA1 ILE 537 H 0.05 0.32 0.12 -0.55 8.25 8.18 1xhbA1 ILE 537 HA 0.12 0.40 0.98 -0.75 4.18 4.93 1xhbA1 ILE 537 HB 0.06 0.05 -0.11 -0.04 1.89 1.85 1xhbA1 ILE 537 HG12 -0.08 -0.07 -0.14 -0.04 1.49 1.17 1xhbA1 ILE 537 HG13 0.05 -0.06 -0.20 -0.04 1.21 0.96 1xhbA1 ILE 537 HG23 -0.01 -0.02 -0.00 -0.04 0.93 0.87 1xhbA1 ILE 537 HD13 0.30 0.05 -0.24 -0.04 0.88 0.95 1xhbA1 ARG 538 H 0.09 0.61 0.20 -0.55 8.46 8.81 1xhbA1 ARG 538 HA 0.03 0.12 0.88 -0.75 4.34 4.62 1xhbA1 ARG 538 HB2 0.06 -0.01 -0.08 -0.04 1.90 1.82 1xhbA1 ARG 538 HB3 0.03 0.01 0.04 -0.04 1.80 1.85 1xhbA1 ARG 538 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.63 1xhbA1 ARG 538 HG3 0.04 0.15 -0.38 -0.04 1.67 1.43 1xhbA1 ARG 538 HD2 0.03 0.03 -0.13 -0.04 3.22 3.11 1xhbA1 ARG 538 HD3 0.06 -0.01 -0.25 -0.04 3.22 2.98 1xhbA1 ASP 539 H 0.02 0.12 0.13 -0.55 8.40 8.13 1xhbA1 ASP 539 HA 0.02 0.06 0.41 -0.75 4.63 4.36 1xhbA1 ASP 539 HB2 0.02 -0.03 0.08 -0.04 2.71 2.73 1xhbA1 ASP 539 HB3 0.01 0.12 -0.03 -0.04 2.70 2.76 1xhbA1 CYS 540 H 0.02 0.21 0.23 -0.55 8.50 8.41 1xhbA1 CYS 540 HA 0.05 -0.03 0.47 -0.75 4.58 4.32 1xhbA1 CYS 540 HB2 0.02 0.05 0.14 -0.04 2.97 3.13 1xhbA1 CYS 540 HB3 0.03 -0.00 -0.05 -0.04 2.97 2.91 1xhbA1 THR 541 H 0.03 0.01 0.20 -0.55 8.28 7.97 1xhbA1 THR 541 HA 0.01 0.21 0.74 -0.75 4.39 4.59 1xhbA1 THR 541 HB 0.00 0.04 0.01 -0.04 4.32 4.33 1xhbA1 THR 541 HG23 0.01 0.08 -0.04 -0.04 1.22 1.23 1xhbA1 GLY 542 H 0.01 -0.12 0.22 -0.55 8.43 7.99 1xhbA1 GLY 542 HA2 0.00 0.08 0.26 -0.51 4.01 3.84 1xhbA1 GLY 542 HA3 -0.00 0.24 0.82 -0.51 4.01 4.57 1xhbA1 SER 543 H -0.00 -0.19 0.16 -0.55 8.46 7.88 1xhbA1 SER 543 HA -0.03 0.21 0.43 -0.75 4.49 4.35 1xhbA1 SER 543 HB2 -0.04 -0.06 0.17 -0.04 3.95 3.98 1xhbA1 SER 543 HB3 -0.02 0.14 0.11 -0.04 3.93 4.12 1xhbA1 ARG 544 H -0.06 0.22 0.19 -0.55 8.46 8.26 1xhbA1 ARG 544 HA -0.08 0.24 0.51 -0.75 4.34 4.26 1xhbA1 ARG 544 HB2 -0.08 -0.02 0.03 -0.04 1.90 1.78 1xhbA1 ARG 544 HB3 -0.09 0.06 0.09 -0.04 1.80 1.82 1xhbA1 ARG 544 HG2 -0.04 0.04 0.05 -0.04 1.67 1.67 1xhbA1 ARG 544 HG3 -0.05 -0.02 0.08 -0.04 1.67 1.64 1xhbA1 ARG 544 HD2 -0.04 0.05 0.01 -0.04 3.22 3.20 1xhbA1 ARG 544 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 1xhbA1 SER 545 H -0.09 -0.05 -0.42 -0.55 8.46 7.35 1xhbA1 SER 545 HA -0.25 0.06 0.58 -0.75 4.49 4.14 1xhbA1 SER 545 HB2 -0.08 -0.01 0.08 -0.04 3.95 3.90 1xhbA1 SER 545 HB3 -0.06 0.05 -0.04 -0.04 3.93 3.85 1xhbA1 GLN 546 H -0.09 0.31 -0.39 -0.55 8.47 7.76 1xhbA1 GLN 546 HA 0.11 0.49 0.98 -0.75 4.36 5.18 1xhbA1 GLN 546 HB2 0.04 -0.04 0.05 -0.04 2.15 2.16 1xhbA1 GLN 546 HB3 0.14 -0.00 0.16 -0.04 2.02 2.28 1xhbA1 GLN 546 HG2 0.12 0.18 -0.33 -0.04 2.40 2.33 1xhbA1 GLN 546 HG3 0.03 -0.18 -0.19 -0.04 2.39 2.01 1xhbA1 GLN 546 HE21 0.05 0.38 0.01 -0.04 6.97 7.36 1xhbA1 GLN 546 HE22 0.05 0.03 -0.13 -0.04 7.69 7.59 1xhbA1 GLN 547 H -0.31 0.08 -0.55 -0.55 8.47 7.15 1xhbA1 GLN 547 HA 0.04 0.38 0.84 -0.75 4.36 4.86 1xhbA1 GLN 547 HB2 -0.15 -0.02 0.20 -0.04 2.15 2.14 1xhbA1 GLN 547 HB3 -0.05 0.04 -0.01 -0.04 2.02 1.95 1xhbA1 GLN 547 HG2 -0.01 0.24 -0.05 -0.04 2.40 2.53 1xhbA1 GLN 547 HG3 -0.05 0.06 -0.09 -0.04 2.39 2.27 1xhbA1 GLN 547 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 1xhbA1 GLN 547 HE22 -0.02 0.07 -0.05 -0.04 7.69 7.65 1xhbA1 TRP 548 H 0.35 0.92 0.32 -0.55 7.97 9.02 1xhbA1 TRP 548 HA 0.01 0.22 1.13 -0.75 4.62 5.22 1xhbA1 TRP 548 HB2 0.05 0.01 -0.13 -0.04 3.23 3.11 1xhbA1 TRP 548 HB3 -0.05 -0.06 -0.25 -0.04 3.23 2.84 1xhbA1 TRP 548 HD1 0.04 0.13 -0.19 -0.04 7.22 7.16 1xhbA1 TRP 548 HE1 0.01 0.71 -0.05 -0.04 10.20 10.83 1xhbA1 TRP 548 HE3 -0.09 -0.03 -0.62 -0.04 7.59 6.81 1xhbA1 TRP 548 HZ2 -0.04 -0.01 -0.46 -0.04 7.44 6.88 1xhbA1 TRP 548 HZ3 -0.11 0.02 -0.15 -0.04 7.13 6.85 1xhbA1 TRP 548 HH2 -0.09 -0.01 -0.23 -0.04 7.19 6.81 1xhbA1 LEU 549 H 0.19 0.71 0.24 -0.55 8.37 8.96 1xhbA1 LEU 549 HA 0.21 0.18 0.87 -0.75 4.35 4.85 1xhbA1 LEU 549 HB2 0.08 -0.06 0.16 -0.04 1.64 1.78 1xhbA1 LEU 549 HB3 0.09 0.00 -0.04 -0.04 1.64 1.66 1xhbA1 LEU 549 HG 0.05 -0.02 -0.18 -0.04 1.64 1.46 1xhbA1 LEU 549 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 1xhbA1 LEU 549 HD23 0.08 0.02 -0.06 -0.04 0.89 0.90 1xhbA1 LEU 550 H 0.17 0.26 0.01 -0.55 8.37 8.25 1xhbA1 LEU 550 HA 0.03 0.21 0.79 -0.75 4.35 4.63 1xhbA1 LEU 550 HB2 0.20 0.00 0.12 -0.04 1.64 1.92 1xhbA1 LEU 550 HB3 0.04 -0.01 -0.05 -0.04 1.64 1.57 1xhbA1 LEU 550 HG -1.07 0.05 -0.11 -0.04 1.64 0.47 1xhbA1 LEU 550 HD13 -0.78 -0.01 -0.12 -0.04 0.93 -0.02 1xhbA1 LEU 550 HD23 -0.19 -0.03 -0.41 -0.04 0.89 0.21 1xhbA1 ARG 551 H 0.06 0.42 0.07 -0.55 8.46 8.46 1xhbA1 ARG 551 HA 0.03 0.18 0.83 -0.75 4.34 4.62 1xhbA1 ARG 551 HB2 0.04 -0.04 -0.01 -0.04 1.90 1.84 1xhbA1 ARG 551 HB3 0.02 0.08 0.03 -0.04 1.80 1.89 1xhbA1 ARG 551 HG2 0.07 -0.09 -0.38 -0.04 1.67 1.23 1xhbA1 ARG 551 HG3 0.04 -0.00 -0.08 -0.04 1.67 1.59 1xhbA1 ARG 551 HD2 0.05 0.05 -0.02 -0.04 3.22 3.25 1xhbA1 ARG 551 HD3 0.06 -0.01 -0.10 -0.04 3.22 3.13 1xhbA1 ASN 552 H -0.01 0.21 0.17 -0.55 8.53 8.35 1xhbA1 ASN 552 HA -0.00 0.10 0.71 -0.75 4.76 4.82 1xhbA1 ASN 552 HB2 -0.04 0.05 0.12 -0.04 2.88 2.97 1xhbA1 ASN 552 HB3 -0.02 0.01 0.02 -0.04 2.79 2.76 1xhbA1 ASN 552 HD21 0.11 0.01 -0.02 -0.04 7.03 7.10 1xhbA1 ASN 552 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.66 1xhbA1 VAL 553 H -0.03 0.40 0.18 -0.55 8.24 8.24 1xhbA1 VAL 553 HA -0.01 0.05 0.18 -0.75 4.13 3.59 1xhbA1 VAL 553 HB -0.06 0.02 0.11 -0.04 2.12 2.15 1xhbA1 VAL 553 HG13 -0.02 0.00 0.04 -0.04 0.97 0.95 1xhbA1 VAL 553 HG23 -0.04 0.05 0.12 -0.04 0.95 1.04