============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TRP 7 1.040 14.860 -16.256 41.909 -99.200 -91.000 TRP6 7 1.020 14.799 -14.391 43.373 -99.200 -91.000 PHE 8 1.000 16.076 -14.856 48.552 -99.200 -91.000 PHE 11 1.000 21.108 -20.736 54.221 -99.200 -91.000 TRP 22 1.040 4.292 -13.597 53.146 -99.200 -91.000 TRP6 22 1.020 4.468 -11.933 54.818 -99.200 -91.000 TRP 28 1.040 17.753 -7.837 52.646 -99.200 -91.000 TRP6 28 1.020 18.406 -5.877 53.800 -99.200 -91.000 TYR 32 0.840 20.588 -9.115 43.002 -99.200 -91.000 TYR 40 0.840 11.880 -17.994 34.137 -99.200 -91.000 TYR 41 0.840 11.923 -13.151 34.830 -99.200 -91.000 PHE 53 1.000 0.020 8.791 38.337 -99.200 -91.000 TYR 58 0.840 5.682 16.581 43.820 -99.200 -91.000 HIS 61 0.900 11.973 21.587 42.452 -99.200 -91.000 TYR 62 0.840 11.446 16.280 43.068 -99.200 -91.000 PHE 66 1.000 11.185 7.567 37.904 -99.200 -91.000 HIS 73 0.900 21.686 3.054 37.056 -99.200 -91.000 PHE 74 1.000 11.967 -0.600 35.515 -99.200 -91.000 HIS 78 0.900 15.232 -8.758 30.630 -99.200 -91.000 PHE 82 1.000 11.413 4.235 31.320 -99.200 -91.000 TYR 83 0.840 2.820 2.016 30.349 -99.200 -91.000 PHE 103 1.000 9.255 8.879 26.119 -99.200 -91.000 PHE 106 1.000 -1.355 7.222 28.453 -99.200 -91.000 TRP 114 1.040 0.206 18.078 49.850 -99.200 -91.000 TRP6 114 1.020 0.720 15.991 50.842 -99.200 -91.000 HIS 128 0.900 -3.742 5.676 31.930 -99.200 -91.000 HIS 132 0.900 -2.162 2.047 28.472 -99.200 -91.000 HIS 135 0.900 -5.271 -5.783 26.689 -99.200 -91.000 PHE 139 1.000 6.563 -10.343 35.927 -99.200 -91.000 PHE 141 1.000 8.748 -3.200 40.368 -99.200 -91.000 PHE 149 1.000 15.009 3.442 38.717 -99.200 -91.000 PHE 153 1.000 14.122 -1.270 41.231 -99.200 -91.000 TRP 168 1.040 13.907 7.609 57.306 -99.200 -91.000 TRP6 168 1.020 15.197 8.862 58.857 -99.200 -91.000 TRP 169 1.040 9.470 4.116 60.079 -99.200 -91.000 TRP6 169 1.020 9.192 4.557 62.384 -99.200 -91.000 TYR 170 0.840 16.782 -1.799 57.539 -99.200 -91.000 PHE 177 1.000 6.527 -1.757 61.295 -99.200 -91.000 TYR 179 0.840 1.469 -1.002 60.159 -99.200 -91.000 TYR 188 0.840 -7.768 -0.004 63.683 -99.200 -91.000 PHE 191 1.000 -0.751 1.103 68.559 -99.200 -91.000 PHE 196 1.000 8.633 -7.659 56.891 -99.200 -91.000 TYR 197 0.840 5.103 2.572 57.269 -99.200 -91.000 TYR 198 0.840 4.763 -4.320 53.245 -99.200 -91.000 HIS 199 0.900 8.813 5.033 50.655 -99.200 -91.000 PHE 203 1.000 1.938 0.647 44.032 -99.200 -91.000 PHE 218 1.000 -9.946 6.368 43.984 -99.200 -91.000 TRP 233 1.040 2.466 8.704 57.660 -99.200 -91.000 TRP6 233 1.020 3.734 10.602 57.016 -99.200 -91.000 HIS 234 0.900 -1.569 11.852 53.000 -99.200 -91.000 HIS 238 0.900 -6.681 4.193 52.520 -99.200 -91.000 TYR 242 0.840 -3.926 -5.195 48.298 -99.200 -91.000 PHE 243 1.000 1.814 -4.602 49.097 -99.200 -91.000 TYR 256 0.840 16.569 -3.901 44.893 -99.200 -91.000 TRP 258 1.040 20.055 4.438 52.237 -99.200 -91.000 TRP6 258 1.020 19.231 3.316 54.147 -99.200 -91.000 TYR 260 0.840 22.712 7.576 49.269 -99.200 -91.000 HIS 261 0.900 18.529 13.739 56.976 -99.200 -91.000 TRP 275 1.040 13.798 7.584 50.265 -99.200 -91.000 TRP6 275 1.020 12.499 8.146 52.145 -99.200 -91.000 TYR 280 0.840 7.169 17.384 51.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gwvA1 LYS 82 HA 0.06 -0.05 0.11 -0.75 4.32 3.69 1gwvA1 LYS 82 HB2 0.08 -0.03 0.11 -0.04 1.87 2.00 1gwvA1 LYS 82 HB3 0.08 -0.01 0.06 -0.04 1.79 1.88 1gwvA1 LYS 82 HG2 0.21 -0.00 -0.03 -0.04 1.46 1.60 1gwvA1 LYS 82 HG3 0.31 -0.00 -0.20 -0.04 1.46 1.52 1gwvA1 LYS 82 HD2 0.12 -0.02 -0.00 -0.04 1.69 1.74 1gwvA1 LYS 82 HD3 0.09 -0.01 0.00 -0.04 1.68 1.72 1gwvA1 LYS 82 HE2 0.06 0.01 -0.03 -0.04 2.99 3.00 1gwvA1 LYS 82 HE3 0.20 0.00 -0.04 -0.04 2.99 3.11 1gwvA1 LEU 83 H 0.02 0.29 0.10 -0.55 8.37 8.23 1gwvA1 LEU 83 HA -0.12 0.14 0.96 -0.75 4.35 4.57 1gwvA1 LEU 83 HB2 -0.96 0.03 -0.06 -0.04 1.64 0.61 1gwvA1 LEU 83 HB3 -0.23 -0.00 0.07 -0.04 1.64 1.44 1gwvA1 LEU 83 HG 0.05 0.01 -0.34 -0.04 1.64 1.31 1gwvA1 LEU 83 HD13 -0.21 -0.03 0.02 -0.04 0.93 0.67 1gwvA1 LEU 83 HD23 -0.60 -0.01 -0.10 -0.04 0.89 0.14 1gwvA1 LYS 84 H 0.01 0.16 0.14 -0.55 8.42 8.18 1gwvA1 LYS 84 HA 0.06 0.25 0.94 -0.75 4.32 4.81 1gwvA1 LYS 84 HB2 0.02 0.08 0.01 -0.04 1.87 1.93 1gwvA1 LYS 84 HB3 0.01 -0.10 0.01 -0.04 1.79 1.68 1gwvA1 LYS 84 HG2 0.03 0.10 0.07 -0.04 1.46 1.62 1gwvA1 LYS 84 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 1gwvA1 LYS 84 HD2 0.01 -0.37 0.24 -0.04 1.69 1.53 1gwvA1 LYS 84 HD3 0.02 0.11 0.09 -0.04 1.68 1.86 1gwvA1 LYS 84 HE2 0.00 0.11 0.03 -0.04 2.99 3.09 1gwvA1 LYS 84 HE3 -0.02 -0.15 -0.01 -0.04 2.99 2.77 1gwvA1 LEU 85 H 0.04 0.22 0.19 -0.55 8.37 8.27 1gwvA1 LEU 85 HA -0.14 0.10 0.41 -0.75 4.35 3.97 1gwvA1 LEU 85 HB2 -0.00 0.09 0.21 -0.04 1.64 1.89 1gwvA1 LEU 85 HB3 -0.05 -0.03 0.17 -0.04 1.64 1.68 1gwvA1 LEU 85 HG -0.19 -0.01 -0.08 -0.04 1.64 1.32 1gwvA1 LEU 85 HD13 -0.45 0.01 0.08 -0.04 0.93 0.52 1gwvA1 LEU 85 HD23 0.00 0.03 0.03 -0.04 0.89 0.91 1gwvA1 SER 86 H -0.07 0.08 -0.10 -0.55 8.46 7.83 1gwvA1 SER 86 HA -0.14 0.24 0.43 -0.75 4.49 4.27 1gwvA1 SER 86 HB2 -0.04 0.04 0.10 -0.04 3.95 4.01 1gwvA1 SER 86 HB3 -0.04 -0.01 0.12 -0.04 3.93 3.96 1gwvA1 ASP 87 H -0.04 0.37 -0.59 -0.55 8.40 7.58 1gwvA1 ASP 87 HA 0.03 0.06 0.44 -0.75 4.63 4.40 1gwvA1 ASP 87 HB2 0.15 0.23 0.13 -0.04 2.71 3.19 1gwvA1 ASP 87 HB3 0.09 -0.03 0.04 -0.04 2.70 2.76 1gwvA1 TRP 88 H -0.30 0.33 -0.03 -0.55 7.97 7.41 1gwvA1 TRP 88 HA 0.07 0.15 0.90 -0.75 4.62 4.98 1gwvA1 TRP 88 HB2 0.12 -0.17 0.10 -0.04 3.23 3.23 1gwvA1 TRP 88 HB3 0.03 0.02 -0.17 -0.04 3.23 3.07 1gwvA1 TRP 88 HD1 -0.05 -0.00 -0.09 -0.04 7.22 7.03 1gwvA1 TRP 88 HE1 -0.02 -0.02 -0.12 -0.04 10.20 10.00 1gwvA1 TRP 88 HE3 0.25 -0.26 -0.15 -0.04 7.59 7.39 1gwvA1 TRP 88 HZ2 -0.11 0.03 -0.00 -0.04 7.44 7.32 1gwvA1 TRP 88 HZ3 0.15 -0.09 -0.07 -0.04 7.13 7.07 1gwvA1 TRP 88 HH2 -0.28 0.02 -0.04 -0.04 7.19 6.84 1gwvA1 PHE 89 H -0.65 0.50 0.22 -0.55 8.34 7.86 1gwvA1 PHE 89 HA -0.35 0.29 1.12 -0.75 4.62 4.92 1gwvA1 PHE 89 HB2 -2.77 -0.04 0.01 -0.04 3.15 0.30 1gwvA1 PHE 89 HB3 -1.00 0.01 0.11 -0.04 3.06 2.13 1gwvA1 PHE 89 HD2 -0.24 -0.02 -0.10 -0.04 7.28 6.88 1gwvA1 PHE 89 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.26 1gwvA1 PHE 89 HZ -0.01 0.17 0.11 -0.04 7.32 7.55 1gwvA1 ASN 90 H -0.46 0.87 0.29 -0.55 8.53 8.69 1gwvA1 ASN 90 HA -0.40 0.19 0.96 -0.75 4.76 4.75 1gwvA1 ASN 90 HB2 -0.13 0.06 -0.10 -0.04 2.88 2.67 1gwvA1 ASN 90 HB3 -0.16 0.05 0.21 -0.04 2.79 2.85 1gwvA1 ASN 90 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.95 1gwvA1 ASN 90 HD22 -0.03 0.05 -0.03 -0.04 7.74 7.68 1gwvA1 PRO 91 HA -0.50 0.11 0.45 -0.51 4.44 3.99 1gwvA1 PRO 91 HB2 -0.46 0.04 -0.03 -0.04 2.28 1.79 1gwvA1 PRO 91 HB3 -0.39 0.09 0.04 -0.04 2.02 1.72 1gwvA1 PRO 91 HG2 -1.14 -0.01 0.02 -0.04 2.03 0.87 1gwvA1 PRO 91 HG3 -0.51 0.06 0.01 -0.04 2.03 1.55 1gwvA1 PRO 91 HD2 -0.45 0.12 0.21 -0.04 3.68 3.52 1gwvA1 PRO 91 HD3 -0.83 0.19 -0.03 -0.04 3.65 2.94 1gwvA1 PHE 92 H -0.33 0.11 -0.27 -0.55 8.34 7.30 1gwvA1 PHE 92 HA -0.12 0.12 0.31 -0.75 4.62 4.18 1gwvA1 PHE 92 HB2 -0.12 0.01 -0.02 -0.04 3.15 2.99 1gwvA1 PHE 92 HB3 -0.09 0.02 0.04 -0.04 3.06 3.00 1gwvA1 PHE 92 HD2 -0.10 0.02 0.00 -0.04 7.28 7.16 1gwvA1 PHE 92 HE2 -0.07 0.01 -0.01 -0.04 7.38 7.27 1gwvA1 PHE 92 HZ -0.05 0.00 -0.01 -0.04 7.32 7.21 1gwvA1 LYS 93 H -0.10 0.32 -0.45 -0.55 8.42 7.63 1gwvA1 LYS 93 HA -0.02 0.04 0.42 -0.75 4.32 4.00 1gwvA1 LYS 93 HB2 -0.08 0.05 -0.13 -0.04 1.87 1.68 1gwvA1 LYS 93 HB3 -0.05 -0.04 -0.06 -0.04 1.79 1.60 1gwvA1 LYS 93 HG2 -0.06 -0.12 0.02 -0.04 1.46 1.26 1gwvA1 LYS 93 HG3 -0.06 0.20 0.11 -0.04 1.46 1.67 1gwvA1 LYS 93 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 1gwvA1 LYS 93 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 1gwvA1 LYS 93 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1gwvA1 LYS 93 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 1gwvA1 ARG 94 H -0.12 0.35 -0.42 -0.55 8.46 7.72 1gwvA1 ARG 94 HA -0.12 0.14 0.79 -0.75 4.34 4.39 1gwvA1 ARG 94 HB2 -0.16 0.03 0.12 -0.04 1.90 1.85 1gwvA1 ARG 94 HB3 -0.34 -0.08 0.08 -0.04 1.80 1.42 1gwvA1 ARG 94 HG2 -0.00 -0.08 -0.36 -0.04 1.67 1.18 1gwvA1 ARG 94 HG3 0.11 -0.10 -0.10 -0.04 1.67 1.53 1gwvA1 ARG 94 HD2 -0.06 0.16 0.07 -0.04 3.22 3.34 1gwvA1 ARG 94 HD3 0.02 0.12 0.04 -0.04 3.22 3.35 1gwvA1 PRO 95 HA -0.10 0.15 0.51 -0.51 4.44 4.49 1gwvA1 PRO 95 HB2 -0.02 -0.02 0.01 -0.04 2.28 2.20 1gwvA1 PRO 95 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 1gwvA1 PRO 95 HG2 -0.06 -0.05 0.02 -0.04 2.03 1.90 1gwvA1 PRO 95 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 1gwvA1 PRO 95 HD2 -0.07 0.12 -0.01 -0.04 3.68 3.68 1gwvA1 PRO 95 HD3 -0.04 0.44 -0.29 -0.04 3.65 3.73 1gwvA1 GLU 96 H -0.15 0.10 -0.24 -0.55 8.60 7.77 1gwvA1 GLU 96 HA -0.09 0.16 0.59 -0.75 4.29 4.19 1gwvA1 GLU 96 HB2 -0.14 0.01 0.00 -0.04 2.09 1.92 1gwvA1 GLU 96 HB3 -0.10 -0.02 0.12 -0.04 1.99 1.95 1gwvA1 GLU 96 HG2 -0.07 -0.01 -0.04 -0.04 2.34 2.17 1gwvA1 GLU 96 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.21 1gwvA1 VAL 97 H -0.29 0.39 -0.43 -0.55 8.24 7.36 1gwvA1 VAL 97 HA -0.21 0.15 0.87 -0.75 4.13 4.19 1gwvA1 VAL 97 HB -1.14 -0.01 0.02 -0.04 2.12 0.95 1gwvA1 VAL 97 HG13 -0.66 -0.03 -0.26 -0.04 0.97 -0.02 1gwvA1 VAL 97 HG23 -1.48 0.01 -0.15 -0.04 0.95 -0.71 1gwvA1 VAL 98 H 0.05 0.11 0.10 -0.55 8.24 7.95 1gwvA1 VAL 98 HA 0.04 0.02 0.45 -0.75 4.13 3.89 1gwvA1 VAL 98 HB 0.33 -0.02 0.12 -0.04 2.12 2.51 1gwvA1 VAL 98 HG13 0.25 0.00 -0.13 -0.04 0.97 1.04 1gwvA1 VAL 98 HG23 0.21 0.01 0.07 -0.04 0.95 1.20 1gwvA1 THR 99 H 0.02 0.08 0.29 -0.55 8.28 8.11 1gwvA1 THR 99 HA 0.29 0.27 1.02 -0.75 4.39 5.22 1gwvA1 THR 99 HB 0.18 -0.11 0.19 -0.04 4.32 4.53 1gwvA1 THR 99 HG23 -0.12 0.14 -0.01 -0.04 1.22 1.19 1gwvA1 MET 100 H 0.04 0.14 0.15 -0.55 8.47 8.25 1gwvA1 MET 100 HA -0.04 0.26 0.72 -0.75 4.52 4.71 1gwvA1 MET 100 HB2 -0.00 -0.03 -0.27 -0.04 2.15 1.80 1gwvA1 MET 100 HB3 -0.04 -0.03 -0.04 -0.04 2.03 1.88 1gwvA1 MET 100 HG2 -0.04 -0.03 -0.08 -0.04 2.63 2.45 1gwvA1 MET 100 HG3 -0.08 0.02 -0.07 -0.04 2.56 2.38 1gwvA1 MET 100 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.05 1gwvA1 THR 101 H -0.29 0.51 0.14 -0.55 8.28 8.08 1gwvA1 THR 101 HA -0.19 0.20 0.77 -0.75 4.39 4.42 1gwvA1 THR 101 HB -1.72 -0.03 0.12 -0.04 4.32 2.64 1gwvA1 THR 101 HG23 -0.43 0.09 -0.15 -0.04 1.22 0.68 1gwvA1 LYS 102 H -0.15 0.20 0.15 -0.55 8.42 8.07 1gwvA1 LYS 102 HA 0.01 0.13 0.43 -0.75 4.32 4.14 1gwvA1 LYS 102 HB2 0.14 0.04 0.11 -0.04 1.87 2.11 1gwvA1 LYS 102 HB3 0.08 0.03 0.13 -0.04 1.79 1.98 1gwvA1 LYS 102 HG2 0.22 -0.07 0.14 -0.04 1.46 1.71 1gwvA1 LYS 102 HG3 0.51 0.03 -0.06 -0.04 1.46 1.91 1gwvA1 LYS 102 HD2 0.17 0.01 0.01 -0.04 1.69 1.84 1gwvA1 LYS 102 HD3 0.13 0.01 0.04 -0.04 1.68 1.83 1gwvA1 LYS 102 HE2 0.16 0.03 0.01 -0.04 2.99 3.15 1gwvA1 LYS 102 HE3 0.33 -0.01 0.02 -0.04 2.99 3.29 1gwvA1 TRP 103 H -0.23 -0.01 -0.42 -0.55 7.97 6.76 1gwvA1 TRP 103 HA 0.05 0.23 0.76 -0.75 4.62 4.90 1gwvA1 TRP 103 HB2 0.05 0.06 0.13 -0.04 3.23 3.44 1gwvA1 TRP 103 HB3 0.06 0.01 0.00 -0.04 3.23 3.26 1gwvA1 TRP 103 HD1 0.05 0.04 -0.11 -0.04 7.22 7.16 1gwvA1 TRP 103 HE1 0.05 0.52 -0.05 -0.04 10.20 10.68 1gwvA1 TRP 103 HE3 0.10 -0.03 -0.02 -0.04 7.59 7.60 1gwvA1 TRP 103 HZ2 0.22 0.04 -0.04 -0.04 7.44 7.62 1gwvA1 TRP 103 HZ3 0.12 0.00 0.02 -0.04 7.13 7.24 1gwvA1 TRP 103 HH2 0.46 -0.06 -0.03 -0.04 7.19 7.53 1gwvA1 LYS 104 H -0.08 0.41 -0.49 -0.55 8.42 7.71 1gwvA1 LYS 104 HA -0.06 0.08 0.25 -0.75 4.32 3.83 1gwvA1 LYS 104 HB2 0.08 0.22 0.05 -0.04 1.87 2.18 1gwvA1 LYS 104 HB3 0.03 -0.06 0.19 -0.04 1.79 1.90 1gwvA1 LYS 104 HG2 0.08 0.01 -0.35 -0.04 1.46 1.15 1gwvA1 LYS 104 HG3 0.05 -0.03 -0.07 -0.04 1.46 1.37 1gwvA1 LYS 104 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.62 1gwvA1 LYS 104 HD3 0.00 0.07 -0.01 -0.04 1.68 1.70 1gwvA1 LYS 104 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1gwvA1 LYS 104 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1gwvA1 ALA 105 H -0.50 -0.10 -0.31 -0.55 8.40 6.94 1gwvA1 ALA 105 HA -0.02 0.25 0.73 -0.75 4.34 4.55 1gwvA1 ALA 105 HB3 -0.02 -0.01 -0.14 -0.04 1.41 1.20 1gwvA1 PRO 106 HA -0.20 0.22 0.64 -0.51 4.44 4.60 1gwvA1 PRO 106 HB2 -1.35 -0.00 -0.06 -0.04 2.28 0.82 1gwvA1 PRO 106 HB3 -0.84 0.01 0.09 -0.04 2.02 1.23 1gwvA1 PRO 106 HG2 -0.13 -0.03 0.12 -0.04 2.03 1.95 1gwvA1 PRO 106 HG3 -0.12 0.01 0.11 -0.04 2.03 1.99 1gwvA1 PRO 106 HD2 -0.02 0.36 0.34 -0.04 3.68 4.32 1gwvA1 PRO 106 HD3 -0.08 0.16 0.29 -0.04 3.65 3.98 1gwvA1 VAL 107 H -0.01 0.54 0.05 -0.55 8.24 8.27 1gwvA1 VAL 107 HA -0.10 0.27 0.78 -0.75 4.13 4.33 1gwvA1 VAL 107 HB 0.29 0.05 0.01 -0.04 2.12 2.42 1gwvA1 VAL 107 HG13 -0.01 -0.03 -0.33 -0.04 0.97 0.57 1gwvA1 VAL 107 HG23 -0.10 -0.02 -0.39 -0.04 0.95 0.40 1gwvA1 VAL 108 H -0.11 0.56 0.17 -0.55 8.24 8.31 1gwvA1 VAL 108 HA 0.33 0.03 0.52 -0.75 4.13 4.25 1gwvA1 VAL 108 HB -0.24 -0.05 0.13 -0.04 2.12 1.92 1gwvA1 VAL 108 HG13 0.15 -0.03 -0.22 -0.04 0.97 0.83 1gwvA1 VAL 108 HG23 0.08 0.08 -0.05 -0.04 0.95 1.01 1gwvA1 TRP 109 H 0.58 0.22 0.25 -0.55 7.97 8.47 1gwvA1 TRP 109 HA 0.17 0.05 0.87 -0.75 4.62 4.96 1gwvA1 TRP 109 HB2 0.11 0.04 0.06 -0.04 3.23 3.40 1gwvA1 TRP 109 HB3 0.05 0.06 0.06 -0.04 3.23 3.36 1gwvA1 TRP 109 HD1 0.10 0.34 -0.07 -0.04 7.22 7.55 1gwvA1 TRP 109 HE1 0.03 0.25 -0.03 -0.04 10.20 10.41 1gwvA1 TRP 109 HE3 -0.05 0.00 0.09 -0.04 7.59 7.59 1gwvA1 TRP 109 HZ2 0.07 0.03 -0.00 -0.04 7.44 7.50 1gwvA1 TRP 109 HZ3 -0.20 0.05 -0.12 -0.04 7.13 6.82 1gwvA1 TRP 109 HH2 -0.36 -0.03 -0.04 -0.04 7.19 6.72 1gwvA1 GLU 110 H 0.30 0.09 0.16 -0.55 8.60 8.61 1gwvA1 GLU 110 HA 0.34 0.02 0.46 -0.75 4.29 4.35 1gwvA1 GLU 110 HB2 0.08 0.03 0.17 -0.04 2.09 2.32 1gwvA1 GLU 110 HB3 0.12 -0.01 0.19 -0.04 1.99 2.25 1gwvA1 GLU 110 HG2 0.02 -0.00 -0.03 -0.04 2.34 2.28 1gwvA1 GLU 110 HG3 0.03 0.06 -0.15 -0.04 2.34 2.24 1gwvA1 GLY 111 H -0.21 0.10 0.22 -0.55 8.43 7.99 1gwvA1 GLY 111 HA2 -0.12 0.01 0.39 -0.51 4.01 3.79 1gwvA1 GLY 111 HA3 -0.02 0.24 0.69 -0.51 4.01 4.40 1gwvA1 THR 112 H 0.15 0.43 -0.24 -0.55 8.28 8.07 1gwvA1 THR 112 HA -0.07 0.24 0.72 -0.75 4.39 4.53 1gwvA1 THR 112 HB -0.23 -0.09 -0.05 -0.04 4.32 3.91 1gwvA1 THR 112 HG23 0.09 0.03 -0.05 -0.04 1.22 1.24 1gwvA1 TYR 113 H -0.07 -0.00 -0.01 -0.55 8.29 7.65 1gwvA1 TYR 113 HA 0.44 0.49 1.08 -0.75 4.56 5.82 1gwvA1 TYR 113 HB2 0.46 -0.01 -0.01 -0.04 3.06 3.46 1gwvA1 TYR 113 HB3 0.52 0.03 -0.02 -0.04 2.98 3.47 1gwvA1 TYR 113 HD2 0.21 0.02 -0.18 -0.04 7.15 7.15 1gwvA1 TYR 113 HE2 0.11 -0.03 -0.05 -0.04 6.85 6.85 1gwvA1 ASN 114 H 0.56 0.47 0.21 -0.55 8.53 9.22 1gwvA1 ASN 114 HA 0.13 0.14 0.80 -0.75 4.76 5.08 1gwvA1 ASN 114 HB2 0.16 0.15 0.06 -0.04 2.88 3.22 1gwvA1 ASN 114 HB3 0.28 0.01 0.35 -0.04 2.79 3.39 1gwvA1 ASN 114 HD21 0.07 -0.01 0.03 -0.04 7.03 7.08 1gwvA1 ASN 114 HD22 0.08 0.12 0.03 -0.04 7.74 7.94 1gwvA1 ARG 115 H 0.35 0.29 -0.04 -0.55 8.46 8.50 1gwvA1 ARG 115 HA 0.20 0.04 0.29 -0.75 4.34 4.12 1gwvA1 ARG 115 HB2 0.40 0.04 0.07 -0.04 1.90 2.37 1gwvA1 ARG 115 HB3 0.21 0.05 0.08 -0.04 1.80 2.09 1gwvA1 ARG 115 HG2 0.12 0.06 -0.14 -0.04 1.67 1.67 1gwvA1 ARG 115 HG3 0.07 -0.12 0.01 -0.04 1.67 1.59 1gwvA1 ARG 115 HD2 0.13 0.08 -0.03 -0.04 3.22 3.36 1gwvA1 ARG 115 HD3 0.07 0.06 -0.03 -0.04 3.22 3.28 1gwvA1 ALA 116 H 0.13 0.13 -0.14 -0.55 8.40 7.98 1gwvA1 ALA 116 HA 0.10 0.08 0.38 -0.75 4.34 4.14 1gwvA1 ALA 116 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 1gwvA1 VAL 117 H 0.14 0.19 -0.22 -0.55 8.24 7.80 1gwvA1 VAL 117 HA 0.10 0.06 0.46 -0.75 4.13 3.99 1gwvA1 VAL 117 HB 0.19 0.11 0.18 -0.04 2.12 2.55 1gwvA1 VAL 117 HG13 0.12 0.05 -0.14 -0.04 0.97 0.96 1gwvA1 VAL 117 HG23 0.10 0.01 0.09 -0.04 0.95 1.10 1gwvA1 LEU 118 H 0.14 0.32 -0.20 -0.55 8.37 8.09 1gwvA1 LEU 118 HA 0.05 0.08 0.47 -0.75 4.35 4.20 1gwvA1 LEU 118 HB2 0.07 0.01 0.06 -0.04 1.64 1.75 1gwvA1 LEU 118 HB3 0.14 -0.01 -0.13 -0.04 1.64 1.60 1gwvA1 LEU 118 HG 0.10 0.09 -0.04 -0.04 1.64 1.75 1gwvA1 LEU 118 HD13 -0.53 -0.00 -0.19 -0.04 0.93 0.17 1gwvA1 LEU 118 HD23 -0.51 0.01 -0.12 -0.04 0.89 0.24 1gwvA1 ASP 119 H 0.16 0.68 0.03 -0.55 8.40 8.72 1gwvA1 ASP 119 HA 0.34 0.03 0.36 -0.75 4.63 4.60 1gwvA1 ASP 119 HB2 0.13 0.02 0.12 -0.04 2.71 2.93 1gwvA1 ASP 119 HB3 0.13 0.04 -0.03 -0.04 2.70 2.80 1gwvA1 ASN 120 H 0.13 0.40 -0.25 -0.55 8.53 8.26 1gwvA1 ASN 120 HA 0.09 0.07 0.48 -0.75 4.76 4.63 1gwvA1 ASN 120 HB2 0.08 0.04 0.13 -0.04 2.88 3.09 1gwvA1 ASN 120 HB3 0.10 0.07 0.15 -0.04 2.79 3.06 1gwvA1 ASN 120 HD21 0.04 -0.01 -0.00 -0.04 7.03 7.02 1gwvA1 ASN 120 HD22 0.05 -0.00 0.05 -0.04 7.74 7.79 1gwvA1 TYR 121 H 0.17 0.43 -0.05 -0.55 8.29 8.30 1gwvA1 TYR 121 HA -0.04 0.02 0.35 -0.75 4.56 4.14 1gwvA1 TYR 121 HB2 -0.08 0.01 0.13 -0.04 3.06 3.07 1gwvA1 TYR 121 HB3 -0.22 0.06 0.17 -0.04 2.98 2.95 1gwvA1 TYR 121 HD2 -0.78 0.01 -0.08 -0.04 7.15 6.26 1gwvA1 TYR 121 HE2 -0.34 0.01 -0.11 -0.04 6.85 6.36 1gwvA1 TYR 122 H 0.16 0.48 -0.37 -0.55 8.29 8.00 1gwvA1 TYR 122 HA -0.21 0.05 0.56 -0.75 4.56 4.21 1gwvA1 TYR 122 HB2 0.01 0.14 0.09 -0.04 3.06 3.26 1gwvA1 TYR 122 HB3 -0.12 -0.04 -0.06 -0.04 2.98 2.72 1gwvA1 TYR 122 HD2 -0.02 0.04 -0.07 -0.04 7.15 7.05 1gwvA1 TYR 122 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.68 1gwvA1 ALA 123 H 0.21 0.55 -0.05 -0.55 8.40 8.56 1gwvA1 ALA 123 HA 0.16 0.04 0.50 -0.75 4.34 4.29 1gwvA1 ALA 123 HB3 0.05 0.02 0.18 -0.04 1.41 1.62 1gwvA1 LYS 124 H -0.00 0.43 -0.31 -0.55 8.42 7.98 1gwvA1 LYS 124 HA -0.00 0.05 0.48 -0.75 4.32 4.09 1gwvA1 LYS 124 HB2 -0.08 0.16 0.06 -0.04 1.87 1.96 1gwvA1 LYS 124 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.71 1gwvA1 LYS 124 HG2 0.01 -0.06 0.01 -0.04 1.46 1.38 1gwvA1 LYS 124 HG3 0.01 0.24 0.04 -0.04 1.46 1.72 1gwvA1 LYS 124 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1gwvA1 LYS 124 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 1gwvA1 LYS 124 HE2 0.04 -0.02 -0.12 -0.04 2.99 2.86 1gwvA1 LYS 124 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.91 1gwvA1 GLN 125 H -0.08 0.24 -0.33 -0.55 8.47 7.76 1gwvA1 GLN 125 HA -0.05 0.10 0.63 -0.75 4.36 4.28 1gwvA1 GLN 125 HB2 -0.04 0.04 0.10 -0.04 2.15 2.22 1gwvA1 GLN 125 HB3 -0.02 -0.05 0.09 -0.04 2.02 2.00 1gwvA1 GLN 125 HG2 -0.16 -0.03 0.01 -0.04 2.40 2.18 1gwvA1 GLN 125 HG3 -0.46 0.18 0.06 -0.04 2.39 2.12 1gwvA1 GLN 125 HE21 0.17 -0.06 -0.03 -0.04 6.97 7.02 1gwvA1 GLN 125 HE22 0.08 0.02 -0.01 -0.04 7.69 7.74 1gwvA1 LYS 126 H 0.03 0.27 -0.58 -0.55 8.42 7.58 1gwvA1 LYS 126 HA 0.05 0.06 0.34 -0.75 4.32 4.02 1gwvA1 LYS 126 HB2 0.01 0.11 -0.00 -0.04 1.87 1.95 1gwvA1 LYS 126 HB3 0.02 -0.06 0.17 -0.04 1.79 1.88 1gwvA1 LYS 126 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 1gwvA1 LYS 126 HG3 0.01 0.10 -0.24 -0.04 1.46 1.29 1gwvA1 LYS 126 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1gwvA1 LYS 126 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1gwvA1 LYS 126 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 1gwvA1 LYS 126 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 1gwvA1 ILE 127 H 0.10 0.19 -0.10 -0.55 8.25 7.88 1gwvA1 ILE 127 HA 0.05 0.14 0.49 -0.75 4.18 4.11 1gwvA1 ILE 127 HB 0.11 -0.08 -0.03 -0.04 1.89 1.85 1gwvA1 ILE 127 HG12 0.10 0.13 -0.03 -0.04 1.49 1.65 1gwvA1 ILE 127 HG13 -0.01 0.03 -0.24 -0.04 1.21 0.95 1gwvA1 ILE 127 HG23 0.22 0.00 -0.05 -0.04 0.93 1.05 1gwvA1 ILE 127 HD13 -0.39 -0.03 -0.12 -0.04 0.88 0.30 1gwvA1 THR 128 H 0.04 0.10 0.24 -0.55 8.28 8.11 1gwvA1 THR 128 HA 0.04 0.39 0.92 -0.75 4.39 4.98 1gwvA1 THR 128 HB 0.04 -0.02 0.22 -0.04 4.32 4.52 1gwvA1 THR 128 HG23 0.03 -0.02 -0.21 -0.04 1.22 0.98 1gwvA1 VAL 129 H 0.03 0.76 0.30 -0.55 8.24 8.78 1gwvA1 VAL 129 HA 0.15 0.13 1.09 -0.75 4.13 4.74 1gwvA1 VAL 129 HB -0.02 0.08 0.06 -0.04 2.12 2.20 1gwvA1 VAL 129 HG13 0.24 -0.01 -0.17 -0.04 0.97 0.99 1gwvA1 VAL 129 HG23 -0.08 -0.01 -0.19 -0.04 0.95 0.63 1gwvA1 GLY 130 H 0.22 0.61 0.44 -0.55 8.43 9.15 1gwvA1 GLY 130 HA2 0.13 0.22 1.03 -0.51 4.01 4.88 1gwvA1 GLY 130 HA3 0.33 -0.03 0.37 -0.51 4.01 4.17 1gwvA1 LEU 131 H 0.16 0.61 0.38 -0.55 8.37 8.97 1gwvA1 LEU 131 HA 0.18 0.27 1.02 -0.75 4.35 5.07 1gwvA1 LEU 131 HB2 -0.27 0.03 -0.16 -0.04 1.64 1.20 1gwvA1 LEU 131 HB3 0.23 -0.01 0.06 -0.04 1.64 1.87 1gwvA1 LEU 131 HG 0.14 -0.04 -0.30 -0.04 1.64 1.40 1gwvA1 LEU 131 HD13 -0.03 0.03 -0.06 -0.04 0.93 0.83 1gwvA1 LEU 131 HD23 -0.50 -0.01 -0.11 -0.04 0.89 0.23 1gwvA1 THR 132 H 0.11 0.60 0.42 -0.55 8.28 8.86 1gwvA1 THR 132 HA 0.14 0.29 1.09 -0.75 4.39 5.16 1gwvA1 THR 132 HB -0.04 -0.03 0.07 -0.04 4.32 4.29 1gwvA1 THR 132 HG23 0.03 0.00 -0.06 -0.04 1.22 1.16 1gwvA1 VAL 133 H -0.10 0.59 0.36 -0.55 8.24 8.54 1gwvA1 VAL 133 HA -0.09 0.25 0.70 -0.75 4.13 4.24 1gwvA1 VAL 133 HB -0.38 0.08 -0.19 -0.04 2.12 1.59 1gwvA1 VAL 133 HG13 -0.15 -0.01 -0.09 -0.04 0.97 0.68 1gwvA1 VAL 133 HG23 -0.71 0.03 -0.20 -0.04 0.95 0.03 1gwvA1 PHE 134 H 0.17 0.23 0.19 -0.55 8.34 8.37 1gwvA1 PHE 134 HA -0.08 0.25 0.99 -0.75 4.62 5.03 1gwvA1 PHE 134 HB2 -0.11 -0.03 0.12 -0.04 3.15 3.10 1gwvA1 PHE 134 HB3 -0.09 -0.05 0.01 -0.04 3.06 2.89 1gwvA1 PHE 134 HD2 -0.09 0.01 -0.07 -0.04 7.28 7.09 1gwvA1 PHE 134 HE2 -0.09 0.01 -0.09 -0.04 7.38 7.17 1gwvA1 PHE 134 HZ -0.12 -0.01 -0.07 -0.04 7.32 7.08 1gwvA1 ALA 135 H 0.03 0.73 0.20 -0.55 8.40 8.81 1gwvA1 ALA 135 HA 0.09 0.03 0.58 -0.75 4.34 4.29 1gwvA1 ALA 135 HB3 0.03 0.02 -0.11 -0.04 1.41 1.32 1gwvA1 VAL 136 H 0.01 0.21 0.09 -0.55 8.24 8.00 1gwvA1 VAL 136 HA 0.05 0.02 0.97 -0.75 4.13 4.41 1gwvA1 VAL 136 HB -0.03 -0.01 0.09 -0.04 2.12 2.14 1gwvA1 VAL 136 HG13 0.03 0.00 -0.04 -0.04 0.97 0.93 1gwvA1 VAL 136 HG23 0.07 0.00 -0.13 -0.04 0.95 0.86 1gwvA1 GLY 137 H 0.06 0.12 0.19 -0.55 8.43 8.26 1gwvA1 GLY 137 HA2 0.08 0.12 0.38 -0.51 4.01 4.08 1gwvA1 GLY 137 HA3 0.13 0.17 0.59 -0.51 4.01 4.38 1gwvA1 ARG 138 H 0.12 0.30 0.20 -0.55 8.46 8.53 1gwvA1 ARG 138 HA 0.07 0.03 0.38 -0.75 4.34 4.07 1gwvA1 ARG 138 HB2 -0.00 0.03 0.02 -0.04 1.90 1.91 1gwvA1 ARG 138 HB3 0.13 0.00 0.09 -0.04 1.80 1.98 1gwvA1 ARG 138 HG2 0.06 0.00 0.13 -0.04 1.67 1.83 1gwvA1 ARG 138 HG3 0.05 0.18 0.03 -0.04 1.67 1.89 1gwvA1 ARG 138 HD2 0.05 0.04 0.02 -0.04 3.22 3.28 1gwvA1 ARG 138 HD3 0.06 -0.14 -0.08 -0.04 3.22 3.01 1gwvA1 TYR 139 H 0.38 0.29 -0.65 -0.55 8.29 7.75 1gwvA1 TYR 139 HA 0.09 0.06 0.39 -0.75 4.56 4.35 1gwvA1 TYR 139 HB2 0.08 0.12 -0.00 -0.04 3.06 3.22 1gwvA1 TYR 139 HB3 0.15 0.01 0.02 -0.04 2.98 3.11 1gwvA1 TYR 139 HD2 0.10 0.01 0.08 -0.04 7.15 7.30 1gwvA1 TYR 139 HE2 0.00 0.06 -0.02 -0.04 6.85 6.85 1gwvA1 ILE 140 H 0.14 0.54 -0.44 -0.55 8.25 7.95 1gwvA1 ILE 140 HA 0.08 0.04 0.38 -0.75 4.18 3.92 1gwvA1 ILE 140 HB 0.05 0.01 0.11 -0.04 1.89 2.02 1gwvA1 ILE 140 HG12 0.04 0.03 -0.03 -0.04 1.49 1.49 1gwvA1 ILE 140 HG13 0.08 -0.13 -0.34 -0.04 1.21 0.77 1gwvA1 ILE 140 HG23 0.01 0.00 -0.20 -0.04 0.93 0.71 1gwvA1 ILE 140 HD13 0.03 -0.03 0.06 -0.04 0.88 0.90 1gwvA1 GLU 141 H 0.02 0.10 -0.02 -0.55 8.60 8.15 1gwvA1 GLU 141 HA -0.03 0.10 0.36 -0.75 4.29 3.96 1gwvA1 GLU 141 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.09 1gwvA1 GLU 141 HB3 -0.09 0.04 0.02 -0.04 1.99 1.92 1gwvA1 GLU 141 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 1gwvA1 GLU 141 HG3 -0.01 0.07 0.04 -0.04 2.34 2.39 1gwvA1 HIS 142 H -0.04 0.44 -0.33 -0.55 8.41 7.93 1gwvA1 HIS 142 HA -0.28 0.11 0.54 -0.75 4.63 4.24 1gwvA1 HIS 142 HB2 -0.63 0.19 0.10 -0.04 3.26 2.88 1gwvA1 HIS 142 HB3 -1.72 -0.04 -0.08 -0.04 3.20 1.31 1gwvA1 HIS 142 HD2 -0.18 -0.01 -0.03 -0.04 6.97 6.71 1gwvA1 HIS 142 HE1 -0.11 -0.00 -0.00 -0.04 7.75 7.59 1gwvA1 TYR 143 H -0.01 0.38 -0.10 -0.55 8.29 8.01 1gwvA1 TYR 143 HA 0.07 0.21 1.08 -0.75 4.56 5.17 1gwvA1 TYR 143 HB2 0.07 0.01 -0.10 -0.04 3.06 2.99 1gwvA1 TYR 143 HB3 0.08 0.15 0.05 -0.04 2.98 3.23 1gwvA1 TYR 143 HD2 0.02 0.05 -0.04 -0.04 7.15 7.13 1gwvA1 TYR 143 HE2 -0.34 -0.02 -0.06 -0.04 6.85 6.38 1gwvA1 LEU 144 H 0.11 0.47 0.29 -0.55 8.37 8.69 1gwvA1 LEU 144 HA 0.10 0.05 0.37 -0.75 4.35 4.11 1gwvA1 LEU 144 HB2 0.05 -0.05 0.19 -0.04 1.64 1.79 1gwvA1 LEU 144 HB3 0.03 0.06 0.16 -0.04 1.64 1.85 1gwvA1 LEU 144 HG -0.01 0.03 -0.13 -0.04 1.64 1.50 1gwvA1 LEU 144 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1gwvA1 LEU 144 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1gwvA1 GLU 145 H 0.05 0.21 -0.10 -0.55 8.60 8.21 1gwvA1 GLU 145 HA 0.05 0.08 0.41 -0.75 4.29 4.06 1gwvA1 GLU 145 HB2 0.02 0.02 0.06 -0.04 2.09 2.16 1gwvA1 GLU 145 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 1gwvA1 GLU 145 HG2 0.04 0.01 -0.40 -0.04 2.34 1.95 1gwvA1 GLU 145 HG3 0.03 -0.03 -0.03 -0.04 2.34 2.27 1gwvA1 GLU 146 H 0.11 0.15 -0.21 -0.55 8.60 8.09 1gwvA1 GLU 146 HA 0.08 0.02 0.39 -0.75 4.29 4.03 1gwvA1 GLU 146 HB2 0.16 0.06 0.13 -0.04 2.09 2.39 1gwvA1 GLU 146 HB3 0.15 0.04 -0.05 -0.04 1.99 2.09 1gwvA1 GLU 146 HG2 0.09 -0.01 0.04 -0.04 2.34 2.42 1gwvA1 GLU 146 HG3 0.08 -0.02 0.02 -0.04 2.34 2.37 1gwvA1 PHE 147 H 0.26 0.55 -0.14 -0.55 8.34 8.46 1gwvA1 PHE 147 HA 0.08 0.03 0.56 -0.75 4.62 4.54 1gwvA1 PHE 147 HB2 0.03 0.23 0.26 -0.04 3.15 3.63 1gwvA1 PHE 147 HB3 0.00 0.03 0.21 -0.04 3.06 3.26 1gwvA1 PHE 147 HD2 -0.10 0.11 -0.10 -0.04 7.28 7.15 1gwvA1 PHE 147 HE2 -0.21 -0.02 -0.13 -0.04 7.38 6.98 1gwvA1 PHE 147 HZ -0.09 -0.01 -0.12 -0.04 7.32 7.05 1gwvA1 LEU 148 H 0.16 0.60 0.01 -0.55 8.37 8.60 1gwvA1 LEU 148 HA -0.33 0.01 0.42 -0.75 4.35 3.70 1gwvA1 LEU 148 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 1gwvA1 LEU 148 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.48 1gwvA1 LEU 148 HG 0.12 0.08 0.07 -0.04 1.64 1.87 1gwvA1 LEU 148 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 1gwvA1 LEU 148 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.51 1gwvA1 THR 149 H 0.01 0.68 -0.10 -0.55 8.28 8.32 1gwvA1 THR 149 HA -0.00 0.04 0.36 -0.75 4.39 4.03 1gwvA1 THR 149 HB 0.03 0.07 0.12 -0.04 4.32 4.50 1gwvA1 THR 149 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 1gwvA1 SER 150 H -0.01 0.46 -0.18 -0.55 8.46 8.19 1gwvA1 SER 150 HA 0.06 0.08 0.51 -0.75 4.49 4.39 1gwvA1 SER 150 HB2 0.31 0.14 0.16 -0.04 3.95 4.52 1gwvA1 SER 150 HB3 0.14 0.04 0.16 -0.04 3.93 4.22 1gwvA1 ALA 151 H -0.30 0.59 -0.03 -0.55 8.40 8.11 1gwvA1 ALA 151 HA -1.33 -0.04 0.43 -0.75 4.34 2.64 1gwvA1 ALA 151 HB3 -0.73 0.02 0.07 -0.04 1.41 0.73 1gwvA1 ASN 152 H -0.14 0.55 -0.21 -0.55 8.53 8.19 1gwvA1 ASN 152 HA 0.28 0.03 0.34 -0.75 4.76 4.65 1gwvA1 ASN 152 HB2 0.11 0.00 0.09 -0.04 2.88 3.05 1gwvA1 ASN 152 HB3 -0.00 0.22 0.12 -0.04 2.79 3.09 1gwvA1 ASN 152 HD21 0.00 -0.09 -0.06 -0.04 7.03 6.84 1gwvA1 ASN 152 HD22 -0.01 0.09 -0.07 -0.04 7.74 7.72 1gwvA1 LYS 153 H -0.11 0.22 -0.44 -0.55 8.42 7.54 1gwvA1 LYS 153 HA -0.13 0.11 0.67 -0.75 4.32 4.22 1gwvA1 LYS 153 HB2 -0.14 -0.02 0.05 -0.04 1.87 1.72 1gwvA1 LYS 153 HB3 -0.27 0.08 0.11 -0.04 1.79 1.67 1gwvA1 LYS 153 HG2 -0.84 -0.01 -0.25 -0.04 1.46 0.32 1gwvA1 LYS 153 HG3 -0.23 -0.05 0.04 -0.04 1.46 1.18 1gwvA1 LYS 153 HD2 -0.10 -0.03 -0.02 -0.04 1.69 1.49 1gwvA1 LYS 153 HD3 -0.16 0.03 -0.05 -0.04 1.68 1.46 1gwvA1 LYS 153 HE2 -0.13 0.01 -0.08 -0.04 2.99 2.75 1gwvA1 LYS 153 HE3 -0.07 -0.04 -0.03 -0.04 2.99 2.81 1gwvA1 HIS 154 H -0.16 0.40 -0.07 -0.55 8.41 8.04 1gwvA1 HIS 154 HA 0.00 0.16 0.95 -0.75 4.63 4.99 1gwvA1 HIS 154 HB2 -0.08 0.04 -0.04 -0.04 3.26 3.13 1gwvA1 HIS 154 HB3 0.13 0.13 -0.16 -0.04 3.20 3.26 1gwvA1 HIS 154 HD2 0.10 0.05 -0.17 -0.04 6.97 6.90 1gwvA1 HIS 154 HE1 0.05 -0.02 -0.14 -0.04 7.75 7.60 1gwvA1 PHE 155 H -0.13 0.66 0.12 -0.55 8.34 8.44 1gwvA1 PHE 155 HA -0.08 0.10 0.75 -0.75 4.62 4.63 1gwvA1 PHE 155 HB2 -0.99 -0.12 0.12 -0.04 3.15 2.11 1gwvA1 PHE 155 HB3 -0.20 0.20 0.13 -0.04 3.06 3.15 1gwvA1 PHE 155 HD2 -0.14 0.02 -0.11 -0.04 7.28 7.01 1gwvA1 PHE 155 HE2 -0.09 -0.00 -0.22 -0.04 7.38 7.02 1gwvA1 PHE 155 HZ 0.26 -0.00 -0.22 -0.04 7.32 7.32 1gwvA1 MET 156 H -0.32 0.61 0.27 -0.55 8.47 8.48 1gwvA1 MET 156 HA -0.22 -0.18 0.29 -0.75 4.52 3.66 1gwvA1 MET 156 HB2 -0.53 0.18 -0.20 -0.04 2.15 1.56 1gwvA1 MET 156 HB3 -0.29 -0.01 0.05 -0.04 2.03 1.74 1gwvA1 MET 156 HG2 -2.24 -0.01 -0.15 -0.04 2.63 0.19 1gwvA1 MET 156 HG3 -0.69 -0.01 -0.14 -0.04 2.56 1.68 1gwvA1 MET 156 HE3 -0.01 0.02 -0.25 -0.04 2.10 1.81 1gwvA1 VAL 157 H -0.02 0.01 -0.41 -0.55 8.24 7.27 1gwvA1 VAL 157 HA -0.03 0.20 0.34 -0.75 4.13 3.88 1gwvA1 VAL 157 HB 0.01 -0.14 -0.02 -0.04 2.12 1.94 1gwvA1 VAL 157 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.76 1gwvA1 VAL 157 HG23 -0.01 0.05 -0.28 -0.04 0.95 0.67 1gwvA1 GLY 158 H -0.07 0.23 0.16 -0.55 8.43 8.21 1gwvA1 GLY 158 HA2 -0.15 -0.03 0.31 -0.51 4.01 3.62 1gwvA1 GLY 158 HA3 -0.24 0.08 0.74 -0.51 4.01 4.08 1gwvA1 HIS 159 H -0.02 0.40 0.04 -0.55 8.41 8.28 1gwvA1 HIS 159 HA -0.03 0.16 0.85 -0.75 4.63 4.86 1gwvA1 HIS 159 HB2 -0.10 0.04 -0.09 -0.04 3.26 3.07 1gwvA1 HIS 159 HB3 -0.05 0.13 0.01 -0.04 3.20 3.25 1gwvA1 HIS 159 HD2 -0.09 0.06 -0.50 -0.04 6.97 6.40 1gwvA1 HIS 159 HE1 0.08 0.09 0.01 -0.04 7.75 7.88 1gwvA1 PRO 160 HA -0.04 0.12 0.60 -0.51 4.44 4.61 1gwvA1 PRO 160 HB2 0.01 -0.02 0.17 -0.04 2.28 2.40 1gwvA1 PRO 160 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.03 1gwvA1 PRO 160 HG2 0.01 0.06 0.06 -0.04 2.03 2.13 1gwvA1 PRO 160 HG3 -0.01 -0.05 0.09 -0.04 2.03 2.02 1gwvA1 PRO 160 HD2 0.08 0.44 0.31 -0.04 3.68 4.46 1gwvA1 PRO 160 HD3 0.02 0.07 0.23 -0.04 3.65 3.93 1gwvA1 VAL 161 H -0.10 0.58 0.45 -0.55 8.24 8.62 1gwvA1 VAL 161 HA -0.04 0.27 1.03 -0.75 4.13 4.64 1gwvA1 VAL 161 HB -0.16 0.15 0.18 -0.04 2.12 2.25 1gwvA1 VAL 161 HG13 -0.51 -0.06 -0.22 -0.04 0.97 0.14 1gwvA1 VAL 161 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 1gwvA1 ILE 162 H -0.10 0.49 0.30 -0.55 8.25 8.38 1gwvA1 ILE 162 HA -0.26 0.30 1.05 -0.75 4.18 4.52 1gwvA1 ILE 162 HB -0.24 -0.08 0.03 -0.04 1.89 1.56 1gwvA1 ILE 162 HG12 -0.08 0.03 -0.22 -0.04 1.49 1.18 1gwvA1 ILE 162 HG13 -0.05 -0.01 -0.38 -0.04 1.21 0.73 1gwvA1 ILE 162 HG23 -0.41 -0.02 -0.28 -0.04 0.93 0.18 1gwvA1 ILE 162 HD13 0.07 0.00 -0.15 -0.04 0.88 0.76 1gwvA1 PHE 163 H -0.10 0.59 0.42 -0.55 8.34 8.71 1gwvA1 PHE 163 HA -0.07 0.18 0.91 -0.75 4.62 4.89 1gwvA1 PHE 163 HB2 0.19 -0.05 0.20 -0.04 3.15 3.45 1gwvA1 PHE 163 HB3 0.05 -0.03 -0.01 -0.04 3.06 3.03 1gwvA1 PHE 163 HD2 0.08 -0.00 -0.05 -0.04 7.28 7.27 1gwvA1 PHE 163 HE2 -0.13 -0.01 -0.11 -0.04 7.38 7.09 1gwvA1 PHE 163 HZ -0.06 0.10 -0.46 -0.04 7.32 6.86 1gwvA1 TYR 164 H 0.18 0.91 0.42 -0.55 8.29 9.25 1gwvA1 TYR 164 HA 0.17 0.22 0.92 -0.75 4.56 5.11 1gwvA1 TYR 164 HB2 0.03 -0.06 0.18 -0.04 3.06 3.17 1gwvA1 TYR 164 HB3 0.08 -0.05 -0.01 -0.04 2.98 2.97 1gwvA1 TYR 164 HD2 0.27 -0.01 -0.17 -0.04 7.15 7.20 1gwvA1 TYR 164 HE2 0.22 -0.00 -0.11 -0.04 6.85 6.91 1gwvA1 ILE 165 H 0.06 0.60 0.31 -0.55 8.25 8.67 1gwvA1 ILE 165 HA -0.10 0.23 0.93 -0.75 4.18 4.48 1gwvA1 ILE 165 HB -0.18 -0.04 0.17 -0.04 1.89 1.79 1gwvA1 ILE 165 HG12 -0.10 0.03 -0.16 -0.04 1.49 1.22 1gwvA1 ILE 165 HG13 -0.08 0.02 -0.21 -0.04 1.21 0.90 1gwvA1 ILE 165 HG23 -0.13 -0.01 -0.17 -0.04 0.93 0.58 1gwvA1 ILE 165 HD13 -0.43 0.00 -0.08 -0.04 0.88 0.32 1gwvA1 MET 166 H -0.32 0.70 0.37 -0.55 8.47 8.67 1gwvA1 MET 166 HA -0.15 0.25 0.97 -0.75 4.52 4.83 1gwvA1 MET 166 HB2 -1.32 0.04 0.10 -0.04 2.15 0.93 1gwvA1 MET 166 HB3 -0.67 -0.10 0.01 -0.04 2.03 1.23 1gwvA1 MET 166 HG2 -1.03 -0.05 -0.11 -0.04 2.63 1.40 1gwvA1 MET 166 HG3 -0.38 0.04 -0.11 -0.04 2.56 2.06 1gwvA1 MET 166 HE3 -0.52 0.02 -0.09 -0.04 2.10 1.47 1gwvA1 VAL 167 H -0.04 0.59 0.29 -0.55 8.24 8.53 1gwvA1 VAL 167 HA -0.01 0.27 1.02 -0.75 4.13 4.66 1gwvA1 VAL 167 HB -0.01 -0.12 0.03 -0.04 2.12 1.98 1gwvA1 VAL 167 HG13 -0.05 0.03 -0.19 -0.04 0.97 0.72 1gwvA1 VAL 167 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 1gwvA1 ASP 168 H 0.03 0.20 0.27 -0.55 8.40 8.34 1gwvA1 ASP 168 HA 0.03 0.32 0.73 -0.75 4.63 4.96 1gwvA1 ASP 168 HB2 0.03 0.11 0.18 -0.04 2.71 2.99 1gwvA1 ASP 168 HB3 0.04 -0.05 0.03 -0.04 2.70 2.68 1gwvA1 ASP 169 H 0.01 0.09 -0.20 -0.55 8.40 7.76 1gwvA1 ASP 169 HA 0.01 0.19 0.80 -0.75 4.63 4.88 1gwvA1 ASP 169 HB2 0.02 0.11 -0.14 -0.04 2.71 2.67 1gwvA1 ASP 169 HB3 0.02 -0.04 0.12 -0.04 2.70 2.76 1gwvA1 VAL 170 H -0.00 0.26 0.02 -0.55 8.24 7.97 1gwvA1 VAL 170 HA -0.03 0.08 0.32 -0.75 4.13 3.75 1gwvA1 VAL 170 HB -0.01 0.02 0.00 -0.04 2.12 2.09 1gwvA1 VAL 170 HG13 -0.04 0.03 -0.03 -0.04 0.97 0.90 1gwvA1 VAL 170 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.84 1gwvA1 SER 171 H -0.00 0.03 -0.34 -0.55 8.46 7.60 1gwvA1 SER 171 HA -0.00 0.15 0.41 -0.75 4.49 4.29 1gwvA1 SER 171 HB2 0.00 0.06 0.06 -0.04 3.95 4.02 1gwvA1 SER 171 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 1gwvA1 ARG 172 H -0.00 0.27 -0.32 -0.55 8.46 7.86 1gwvA1 ARG 172 HA -0.00 0.22 0.71 -0.75 4.34 4.51 1gwvA1 ARG 172 HB2 0.01 0.02 0.02 -0.04 1.90 1.91 1gwvA1 ARG 172 HB3 0.00 -0.04 0.09 -0.04 1.80 1.81 1gwvA1 ARG 172 HG2 0.00 0.08 -0.13 -0.04 1.67 1.58 1gwvA1 ARG 172 HG3 0.01 -0.08 -0.10 -0.04 1.67 1.45 1gwvA1 ARG 172 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1gwvA1 ARG 172 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1gwvA1 MET 173 H -0.02 0.25 -0.41 -0.55 8.47 7.75 1gwvA1 MET 173 HA -0.03 0.03 0.44 -0.75 4.52 4.20 1gwvA1 MET 173 HB2 -0.06 -0.09 0.01 -0.04 2.15 1.96 1gwvA1 MET 173 HB3 -0.04 0.19 0.15 -0.04 2.03 2.29 1gwvA1 MET 173 HG2 -0.10 -0.03 -0.09 -0.04 2.63 2.37 1gwvA1 MET 173 HG3 -0.07 0.02 -0.62 -0.04 2.56 1.84 1gwvA1 MET 173 HE3 -0.39 -0.01 -0.18 -0.04 2.10 1.48 1gwvA1 PRO 174 HA 0.00 0.09 0.53 -0.51 4.44 4.56 1gwvA1 PRO 174 HB2 0.02 -0.00 -0.06 -0.04 2.28 2.19 1gwvA1 PRO 174 HB3 0.00 0.06 0.03 -0.04 2.02 2.07 1gwvA1 PRO 174 HG2 -0.00 0.02 0.04 -0.04 2.03 2.04 1gwvA1 PRO 174 HG3 0.01 -0.08 0.03 -0.04 2.03 1.94 1gwvA1 PRO 174 HD2 -0.03 0.00 0.18 -0.04 3.68 3.80 1gwvA1 PRO 174 HD3 -0.01 0.29 0.21 -0.04 3.65 4.10 1gwvA1 LEU 175 H 0.03 0.16 0.04 -0.55 8.37 8.06 1gwvA1 LEU 175 HA 0.13 0.18 0.81 -0.75 4.35 4.72 1gwvA1 LEU 175 HB2 0.06 -0.04 0.17 -0.04 1.64 1.79 1gwvA1 LEU 175 HB3 0.13 0.04 0.07 -0.04 1.64 1.84 1gwvA1 LEU 175 HG 0.04 0.07 -0.09 -0.04 1.64 1.62 1gwvA1 LEU 175 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 1gwvA1 LEU 175 HD23 0.17 0.01 -0.12 -0.04 0.89 0.91 1gwvA1 ILE 176 H 0.11 0.20 -0.15 -0.55 8.25 7.86 1gwvA1 ILE 176 HA 0.05 0.04 0.40 -0.75 4.18 3.92 1gwvA1 ILE 176 HB 0.05 0.02 0.02 -0.04 1.89 1.94 1gwvA1 ILE 176 HG12 0.16 -0.04 -0.12 -0.04 1.49 1.45 1gwvA1 ILE 176 HG13 0.11 0.10 -0.69 -0.04 1.21 0.68 1gwvA1 ILE 176 HG23 0.05 0.01 -0.08 -0.04 0.93 0.87 1gwvA1 ILE 176 HD13 0.04 0.01 -0.28 -0.04 0.88 0.61 1gwvA1 GLU 177 H 0.04 0.08 0.11 -0.55 8.60 8.28 1gwvA1 GLU 177 HA 0.01 0.09 0.58 -0.75 4.29 4.21 1gwvA1 GLU 177 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 1gwvA1 GLU 177 HB3 0.01 -0.03 0.10 -0.04 1.99 2.02 1gwvA1 GLU 177 HG2 -0.01 0.24 -0.12 -0.04 2.34 2.40 1gwvA1 GLU 177 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1gwvA1 LEU 178 H -0.04 0.13 0.15 -0.55 8.37 8.06 1gwvA1 LEU 178 HA 0.04 0.11 0.69 -0.75 4.35 4.44 1gwvA1 LEU 178 HB2 -0.13 -0.00 0.01 -0.04 1.64 1.48 1gwvA1 LEU 178 HB3 -0.02 0.07 -0.05 -0.04 1.64 1.61 1gwvA1 LEU 178 HG 0.03 0.05 -0.16 -0.04 1.64 1.53 1gwvA1 LEU 178 HD13 -0.21 -0.02 -0.22 -0.04 0.93 0.44 1gwvA1 LEU 178 HD23 0.32 0.01 -0.12 -0.04 0.89 1.05 1gwvA1 GLY 179 H 0.01 0.12 0.07 -0.55 8.43 8.09 1gwvA1 GLY 179 HA2 -0.03 0.11 0.63 -0.51 4.01 4.21 1gwvA1 GLY 179 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 1gwvA1 PRO 180 HA -0.05 0.01 0.48 -0.51 4.44 4.37 1gwvA1 PRO 180 HB2 -0.04 0.03 0.05 -0.04 2.28 2.28 1gwvA1 PRO 180 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 1gwvA1 PRO 180 HG2 -0.03 0.03 0.09 -0.04 2.03 2.07 1gwvA1 PRO 180 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 1gwvA1 PRO 180 HD2 -0.03 0.14 0.19 -0.04 3.68 3.93 1gwvA1 PRO 180 HD3 -0.03 0.10 0.22 -0.04 3.65 3.89 1gwvA1 LEU 181 H -0.06 0.10 0.18 -0.55 8.37 8.05 1gwvA1 LEU 181 HA -0.06 -0.02 0.33 -0.75 4.35 3.84 1gwvA1 LEU 181 HB2 -0.06 0.21 -0.10 -0.04 1.64 1.65 1gwvA1 LEU 181 HB3 -0.05 0.09 -0.10 -0.04 1.64 1.54 1gwvA1 LEU 181 HG -0.05 -0.12 -0.24 -0.04 1.64 1.19 1gwvA1 LEU 181 HD13 -0.08 -0.01 -0.29 -0.04 0.93 0.51 1gwvA1 LEU 181 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 1gwvA1 ARG 182 H -0.08 0.31 -0.26 -0.55 8.46 7.87 1gwvA1 ARG 182 HA -0.22 0.27 1.02 -0.75 4.34 4.66 1gwvA1 ARG 182 HB2 -0.05 0.08 -0.01 -0.04 1.90 1.89 1gwvA1 ARG 182 HB3 -0.05 -0.09 -0.02 -0.04 1.80 1.60 1gwvA1 ARG 182 HG2 0.11 -0.12 0.02 -0.04 1.67 1.64 1gwvA1 ARG 182 HG3 -0.17 0.07 -0.02 -0.04 1.67 1.52 1gwvA1 ARG 182 HD2 -0.04 -0.00 -0.36 -0.04 3.22 2.79 1gwvA1 ARG 182 HD3 0.00 0.19 0.02 -0.04 3.22 3.39 1gwvA1 SER 183 H -0.25 0.56 0.40 -0.55 8.46 8.62 1gwvA1 SER 183 HA -0.27 0.06 0.51 -0.75 4.49 4.03 1gwvA1 SER 183 HB2 -0.14 -0.05 0.18 -0.04 3.95 3.91 1gwvA1 SER 183 HB3 -0.12 0.07 -0.15 -0.04 3.93 3.69 1gwvA1 PHE 184 H -0.23 0.22 0.23 -0.55 8.34 8.01 1gwvA1 PHE 184 HA -0.09 0.09 0.62 -0.75 4.62 4.49 1gwvA1 PHE 184 HB2 0.08 0.11 0.31 -0.04 3.15 3.61 1gwvA1 PHE 184 HB3 0.20 0.01 0.01 -0.04 3.06 3.24 1gwvA1 PHE 184 HD2 0.09 0.03 -0.40 -0.04 7.28 6.96 1gwvA1 PHE 184 HE2 0.02 0.01 -0.08 -0.04 7.38 7.28 1gwvA1 PHE 184 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 1gwvA1 LYS 185 H 0.16 0.61 0.38 -0.55 8.42 9.02 1gwvA1 LYS 185 HA 0.07 0.06 0.55 -0.75 4.32 4.25 1gwvA1 LYS 185 HB2 -0.22 -0.00 0.07 -0.04 1.87 1.68 1gwvA1 LYS 185 HB3 0.03 0.15 -0.07 -0.04 1.79 1.86 1gwvA1 LYS 185 HG2 0.19 0.02 -0.17 -0.04 1.46 1.46 1gwvA1 LYS 185 HG3 0.26 -0.08 -0.09 -0.04 1.46 1.52 1gwvA1 LYS 185 HD2 0.70 -0.04 -0.14 -0.04 1.69 2.16 1gwvA1 LYS 185 HD3 -0.20 0.00 -0.13 -0.04 1.68 1.32 1gwvA1 LYS 185 HE2 0.04 0.03 -0.08 -0.04 2.99 2.94 1gwvA1 LYS 185 HE3 0.24 0.02 -0.14 -0.04 2.99 3.07 1gwvA1 VAL 186 H -0.22 0.21 0.19 -0.55 8.24 7.87 1gwvA1 VAL 186 HA -0.12 0.25 1.18 -0.75 4.13 4.68 1gwvA1 VAL 186 HB -0.15 -0.03 0.06 -0.04 2.12 1.96 1gwvA1 VAL 186 HG13 -0.10 0.02 -0.08 -0.04 0.97 0.77 1gwvA1 VAL 186 HG23 -0.31 0.00 -0.12 -0.04 0.95 0.48 1gwvA1 PHE 187 H 0.11 0.60 0.34 -0.55 8.34 8.84 1gwvA1 PHE 187 HA -0.00 0.18 0.98 -0.75 4.62 5.02 1gwvA1 PHE 187 HB2 -0.07 -0.05 -0.02 -0.04 3.15 2.96 1gwvA1 PHE 187 HB3 0.08 0.06 -0.03 -0.04 3.06 3.13 1gwvA1 PHE 187 HD2 0.02 0.01 -0.12 -0.04 7.28 7.15 1gwvA1 PHE 187 HE2 0.10 0.02 -0.12 -0.04 7.38 7.34 1gwvA1 PHE 187 HZ -0.41 0.03 -0.12 -0.04 7.32 6.78 1gwvA1 LYS 188 H 0.11 0.16 0.17 -0.55 8.42 8.31 1gwvA1 LYS 188 HA 0.04 0.31 0.83 -0.75 4.32 4.75 1gwvA1 LYS 188 HB2 0.02 -0.08 0.07 -0.04 1.87 1.84 1gwvA1 LYS 188 HB3 0.05 -0.01 0.14 -0.04 1.79 1.93 1gwvA1 LYS 188 HG2 0.03 0.11 -0.20 -0.04 1.46 1.36 1gwvA1 LYS 188 HG3 0.02 -0.04 -0.07 -0.04 1.46 1.33 1gwvA1 LYS 188 HD2 0.02 -0.09 0.02 -0.04 1.69 1.59 1gwvA1 LYS 188 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1gwvA1 LYS 188 HE2 0.02 0.02 0.11 -0.04 2.99 3.10 1gwvA1 LYS 188 HE3 0.02 -0.05 0.03 -0.04 2.99 2.94 1gwvA1 ILE 189 H 0.04 0.47 0.19 -0.55 8.25 8.40 1gwvA1 ILE 189 HA 0.06 0.21 0.88 -0.75 4.18 4.58 1gwvA1 ILE 189 HB 0.07 -0.04 0.02 -0.04 1.89 1.90 1gwvA1 ILE 189 HG12 0.03 0.02 -0.48 -0.04 1.49 1.03 1gwvA1 ILE 189 HG13 0.07 0.03 -0.55 -0.04 1.21 0.71 1gwvA1 ILE 189 HG23 0.03 0.03 -0.29 -0.04 0.93 0.65 1gwvA1 ILE 189 HD13 0.16 -0.02 -0.22 -0.04 0.88 0.75 1gwvA1 LYS 190 H 0.04 0.11 0.09 -0.55 8.42 8.10 1gwvA1 LYS 190 HA 0.02 0.20 0.62 -0.75 4.32 4.41 1gwvA1 LYS 190 HB2 0.02 0.03 0.05 -0.04 1.87 1.93 1gwvA1 LYS 190 HB3 0.02 -0.06 0.07 -0.04 1.79 1.77 1gwvA1 LYS 190 HG2 0.01 0.05 -0.45 -0.04 1.46 1.03 1gwvA1 LYS 190 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 1gwvA1 LYS 190 HD2 0.01 0.02 -0.04 -0.04 1.69 1.63 1gwvA1 LYS 190 HD3 0.01 -0.07 -0.11 -0.04 1.68 1.47 1gwvA1 LYS 190 HE2 0.00 -0.01 -0.12 -0.04 2.99 2.82 1gwvA1 LYS 190 HE3 0.01 0.04 -0.04 -0.04 2.99 2.95 1gwvA1 PRO 191 HA 0.03 -0.00 0.64 -0.51 4.44 4.59 1gwvA1 PRO 191 HB2 0.03 0.08 0.03 -0.04 2.28 2.37 1gwvA1 PRO 191 HB3 0.03 -0.08 0.11 -0.04 2.02 2.04 1gwvA1 PRO 191 HG2 0.02 0.03 0.18 -0.04 2.03 2.21 1gwvA1 PRO 191 HG3 0.02 0.04 0.12 -0.04 2.03 2.18 1gwvA1 PRO 191 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 1gwvA1 PRO 191 HD3 0.02 0.30 0.30 -0.04 3.65 4.23 1gwvA1 GLU 192 H 0.00 0.07 0.10 -0.55 8.60 8.23 1gwvA1 GLU 192 HA -0.01 0.11 0.41 -0.75 4.29 4.05 1gwvA1 GLU 192 HB2 -0.03 -0.07 -0.14 -0.04 2.09 1.81 1gwvA1 GLU 192 HB3 -0.03 -0.08 -0.01 -0.04 1.99 1.83 1gwvA1 GLU 192 HG2 -0.01 0.09 -0.02 -0.04 2.34 2.35 1gwvA1 GLU 192 HG3 -0.03 0.04 -0.23 -0.04 2.34 2.08 1gwvA1 LYS 193 H -0.02 0.10 0.11 -0.55 8.42 8.06 1gwvA1 LYS 193 HA 0.00 0.18 0.43 -0.75 4.32 4.18 1gwvA1 LYS 193 HB2 -0.03 -0.08 0.17 -0.04 1.87 1.88 1gwvA1 LYS 193 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.75 1gwvA1 LYS 193 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 1gwvA1 LYS 193 HG3 0.00 0.06 0.02 -0.04 1.46 1.50 1gwvA1 LYS 193 HD2 -0.00 -0.06 0.04 -0.04 1.69 1.63 1gwvA1 LYS 193 HD3 -0.01 -0.03 0.09 -0.04 1.68 1.68 1gwvA1 LYS 193 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1gwvA1 LYS 193 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 1gwvA1 ARG 194 H -0.07 0.07 0.03 -0.55 8.46 7.94 1gwvA1 ARG 194 HA -0.08 0.18 0.64 -0.75 4.34 4.33 1gwvA1 ARG 194 HB2 -0.22 -0.10 0.13 -0.04 1.90 1.67 1gwvA1 ARG 194 HB3 -0.35 -0.02 0.06 -0.04 1.80 1.45 1gwvA1 ARG 194 HG2 -0.11 0.08 -0.00 -0.04 1.67 1.60 1gwvA1 ARG 194 HG3 -0.09 -0.03 0.04 -0.04 1.67 1.55 1gwvA1 ARG 194 HD2 -0.09 0.10 0.01 -0.04 3.22 3.20 1gwvA1 ARG 194 HD3 -0.13 -0.02 0.02 -0.04 3.22 3.05 1gwvA1 TRP 195 H 0.06 0.22 0.16 -0.55 7.97 7.85 1gwvA1 TRP 195 HA -0.10 0.12 0.33 -0.75 4.62 4.22 1gwvA1 TRP 195 HB2 -0.10 0.05 0.11 -0.04 3.23 3.25 1gwvA1 TRP 195 HB3 -0.04 0.04 0.19 -0.04 3.23 3.37 1gwvA1 TRP 195 HD1 -0.06 -0.07 0.07 -0.04 7.22 7.12 1gwvA1 TRP 195 HE1 -0.10 0.12 -0.07 -0.04 10.20 10.11 1gwvA1 TRP 195 HE3 -0.18 -0.06 -0.33 -0.04 7.59 6.98 1gwvA1 TRP 195 HZ2 -0.12 0.07 -0.02 -0.04 7.44 7.33 1gwvA1 TRP 195 HZ3 -0.18 -0.00 -0.07 -0.04 7.13 6.84 1gwvA1 TRP 195 HH2 0.02 0.07 -0.03 -0.04 7.19 7.21 1gwvA1 GLN 196 H -1.10 0.07 -0.42 -0.55 8.47 6.47 1gwvA1 GLN 196 HA -0.98 0.10 0.40 -0.75 4.36 3.12 1gwvA1 GLN 196 HB2 -0.67 -0.01 0.00 -0.04 2.15 1.43 1gwvA1 GLN 196 HB3 -0.73 0.05 -0.01 -0.04 2.02 1.28 1gwvA1 GLN 196 HG2 -0.94 0.12 -0.02 -0.04 2.40 1.52 1gwvA1 GLN 196 HG3 -3.04 0.01 -0.03 -0.04 2.39 -0.71 1gwvA1 GLN 196 HE21 -0.37 -0.02 -0.04 -0.04 6.97 6.51 1gwvA1 GLN 196 HE22 -0.41 0.10 -0.02 -0.04 7.69 7.32 1gwvA1 ASP 197 H -0.27 0.32 -0.21 -0.55 8.40 7.69 1gwvA1 ASP 197 HA -0.11 0.10 0.53 -0.75 4.63 4.40 1gwvA1 ASP 197 HB2 -0.10 0.04 0.08 -0.04 2.71 2.69 1gwvA1 ASP 197 HB3 -0.05 0.04 0.02 -0.04 2.70 2.66 1gwvA1 ILE 198 H -0.09 0.34 -0.22 -0.55 8.25 7.74 1gwvA1 ILE 198 HA -0.06 0.04 0.39 -0.75 4.18 3.80 1gwvA1 ILE 198 HB -0.02 0.11 0.14 -0.04 1.89 2.08 1gwvA1 ILE 198 HG12 -0.01 -0.15 0.02 -0.04 1.49 1.31 1gwvA1 ILE 198 HG13 -0.01 0.07 -0.20 -0.04 1.21 1.02 1gwvA1 ILE 198 HG23 -0.08 0.00 -0.10 -0.04 0.93 0.71 1gwvA1 ILE 198 HD13 0.03 0.03 -0.07 -0.04 0.88 0.83 1gwvA1 SER 199 H -0.05 0.51 -0.17 -0.55 8.46 8.20 1gwvA1 SER 199 HA -0.12 0.06 0.40 -0.75 4.49 4.07 1gwvA1 SER 199 HB2 0.10 0.02 0.11 -0.04 3.95 4.15 1gwvA1 SER 199 HB3 -0.00 0.07 0.15 -0.04 3.93 4.11 1gwvA1 MET 200 H -0.08 0.41 -0.18 -0.55 8.47 8.08 1gwvA1 MET 200 HA -0.00 0.05 0.56 -0.75 4.52 4.37 1gwvA1 MET 200 HB2 -0.02 0.03 0.16 -0.04 2.15 2.28 1gwvA1 MET 200 HB3 0.05 -0.00 0.03 -0.04 2.03 2.06 1gwvA1 MET 200 HG2 0.10 -0.20 0.05 -0.04 2.63 2.54 1gwvA1 MET 200 HG3 -0.03 0.26 0.13 -0.04 2.56 2.89 1gwvA1 MET 200 HE3 -0.07 0.01 -0.13 -0.04 2.10 1.87 1gwvA1 MET 201 H -0.07 0.90 -0.04 -0.55 8.47 8.71 1gwvA1 MET 201 HA -0.05 0.01 0.47 -0.75 4.52 4.20 1gwvA1 MET 201 HB2 -0.09 0.12 0.15 -0.04 2.15 2.29 1gwvA1 MET 201 HB3 -0.10 -0.06 0.02 -0.04 2.03 1.85 1gwvA1 MET 201 HG2 0.01 0.04 0.08 -0.04 2.63 2.72 1gwvA1 MET 201 HG3 -0.01 -0.06 -0.02 -0.04 2.56 2.43 1gwvA1 MET 201 HE3 -0.05 -0.00 0.00 -0.04 2.10 2.01 1gwvA1 ARG 202 H -0.30 0.36 -0.44 -0.55 8.46 7.53 1gwvA1 ARG 202 HA -0.68 -0.01 0.32 -0.75 4.34 3.21 1gwvA1 ARG 202 HB2 -0.37 0.13 0.03 -0.04 1.90 1.66 1gwvA1 ARG 202 HB3 -0.76 -0.02 -0.05 -0.04 1.80 0.93 1gwvA1 ARG 202 HG2 -2.40 -0.09 0.03 -0.04 1.67 -0.83 1gwvA1 ARG 202 HG3 -0.61 0.28 0.13 -0.04 1.67 1.43 1gwvA1 ARG 202 HD2 -0.52 0.01 -0.03 -0.04 3.22 2.65 1gwvA1 ARG 202 HD3 -0.41 -0.10 0.01 -0.04 3.22 2.68 1gwvA1 MET 203 H -0.15 0.35 -0.39 -0.55 8.47 7.73 1gwvA1 MET 203 HA -0.06 0.03 0.37 -0.75 4.52 4.10 1gwvA1 MET 203 HB2 0.03 0.11 0.13 -0.04 2.15 2.38 1gwvA1 MET 203 HB3 -0.03 0.10 0.07 -0.04 2.03 2.13 1gwvA1 MET 203 HG2 -0.04 0.01 0.07 -0.04 2.63 2.63 1gwvA1 MET 203 HG3 -0.04 -0.05 0.02 -0.04 2.56 2.45 1gwvA1 MET 203 HE3 -0.30 0.00 -0.04 -0.04 2.10 1.72 1gwvA1 LYS 204 H -0.57 0.24 -0.13 -0.55 8.42 7.41 1gwvA1 LYS 204 HA -0.52 0.06 0.41 -0.75 4.32 3.52 1gwvA1 LYS 204 HB2 -2.53 -0.03 0.11 -0.04 1.87 -0.61 1gwvA1 LYS 204 HB3 -0.73 0.12 0.19 -0.04 1.79 1.32 1gwvA1 LYS 204 HG2 -0.30 -0.02 -0.28 -0.04 1.46 0.81 1gwvA1 LYS 204 HG3 -0.44 0.01 0.00 -0.04 1.46 0.98 1gwvA1 LYS 204 HD2 -0.31 -0.02 0.00 -0.04 1.69 1.33 1gwvA1 LYS 204 HD3 -0.23 -0.01 -0.05 -0.04 1.68 1.36 1gwvA1 LYS 204 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1gwvA1 LYS 204 HE3 -0.10 -0.00 -0.06 -0.04 2.99 2.79 1gwvA1 THR 205 H -0.20 0.48 -0.07 -0.55 8.28 7.95 1gwvA1 THR 205 HA -0.02 0.03 0.41 -0.75 4.39 4.06 1gwvA1 THR 205 HB 0.23 0.05 0.07 -0.04 4.32 4.62 1gwvA1 THR 205 HG23 0.16 -0.01 -0.13 -0.04 1.22 1.20 1gwvA1 ILE 206 H 0.02 0.79 -0.06 -0.55 8.25 8.45 1gwvA1 ILE 206 HA 0.01 -0.00 0.33 -0.75 4.18 3.76 1gwvA1 ILE 206 HB 0.02 0.10 0.07 -0.04 1.89 2.05 1gwvA1 ILE 206 HG12 0.12 -0.03 -0.03 -0.04 1.49 1.51 1gwvA1 ILE 206 HG13 0.30 -0.04 0.01 -0.04 1.21 1.44 1gwvA1 ILE 206 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 1gwvA1 ILE 206 HD13 0.09 -0.01 -0.17 -0.04 0.88 0.76 1gwvA1 GLY 207 H -0.07 0.40 -0.32 -0.55 8.43 7.89 1gwvA1 GLY 207 HA2 -0.08 0.02 0.39 -0.51 4.01 3.83 1gwvA1 GLY 207 HA3 -0.09 0.12 0.29 -0.51 4.01 3.82 1gwvA1 GLU 208 H -0.08 0.44 -0.14 -0.55 8.60 8.27 1gwvA1 GLU 208 HA -0.12 0.03 0.42 -0.75 4.29 3.86 1gwvA1 GLU 208 HB2 -0.12 0.10 0.15 -0.04 2.09 2.17 1gwvA1 GLU 208 HB3 -0.18 -0.04 0.05 -0.04 1.99 1.77 1gwvA1 GLU 208 HG2 -0.10 -0.04 0.03 -0.04 2.34 2.18 1gwvA1 GLU 208 HG3 -0.12 0.41 0.11 -0.04 2.34 2.70 1gwvA1 HIS 209 H 0.00 0.52 -0.22 -0.55 8.41 8.17 1gwvA1 HIS 209 HA -0.22 0.05 0.45 -0.75 4.63 4.16 1gwvA1 HIS 209 HB2 -0.32 0.13 0.09 -0.04 3.26 3.12 1gwvA1 HIS 209 HB3 -0.59 -0.07 -0.01 -0.04 3.20 2.48 1gwvA1 HIS 209 HD2 -0.19 0.44 0.02 -0.04 6.97 7.20 1gwvA1 HIS 209 HE1 -1.07 -0.01 -0.09 -0.04 7.75 6.54 1gwvA1 ILE 210 H -0.15 0.49 -0.22 -0.55 8.25 7.83 1gwvA1 ILE 210 HA -0.29 -0.10 0.43 -0.75 4.18 3.47 1gwvA1 ILE 210 HB -0.12 0.10 0.16 -0.04 1.89 1.99 1gwvA1 ILE 210 HG12 -0.15 -0.08 -0.06 -0.04 1.49 1.16 1gwvA1 ILE 210 HG13 -0.14 0.25 -0.02 -0.04 1.21 1.26 1gwvA1 ILE 210 HG23 -0.13 0.02 -0.20 -0.04 0.93 0.58 1gwvA1 ILE 210 HD13 -0.06 0.02 -0.19 -0.04 0.88 0.61 1gwvA1 VAL 211 H -0.14 0.52 -0.11 -0.55 8.24 7.95 1gwvA1 VAL 211 HA -0.14 0.05 0.42 -0.75 4.13 3.70 1gwvA1 VAL 211 HB -0.09 0.07 0.14 -0.04 2.12 2.19 1gwvA1 VAL 211 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1gwvA1 VAL 211 HG23 -0.08 0.02 0.03 -0.04 0.95 0.88 1gwvA1 ALA 212 H -0.14 0.47 -0.09 -0.55 8.40 8.10 1gwvA1 ALA 212 HA 0.01 0.04 0.39 -0.75 4.34 4.03 1gwvA1 ALA 212 HB3 -0.04 -0.03 0.08 -0.04 1.41 1.38 1gwvA1 HIS 213 H -0.26 0.44 -0.14 -0.55 8.41 7.91 1gwvA1 HIS 213 HA 0.13 0.17 0.54 -0.75 4.63 4.72 1gwvA1 HIS 213 HB2 0.13 -0.01 -0.02 -0.04 3.26 3.32 1gwvA1 HIS 213 HB3 0.09 0.09 -0.28 -0.04 3.20 3.05 1gwvA1 HIS 213 HD2 -0.09 -0.05 -0.11 -0.04 6.97 6.67 1gwvA1 HIS 213 HE1 -0.13 -0.02 -0.11 -0.04 7.75 7.44 1gwvA1 ILE 214 H -0.84 0.51 0.20 -0.55 8.25 7.57 1gwvA1 ILE 214 HA -0.09 0.05 0.34 -0.75 4.18 3.72 1gwvA1 ILE 214 HB -0.35 -0.03 0.02 -0.04 1.89 1.49 1gwvA1 ILE 214 HG12 -1.29 0.01 -0.07 -0.04 1.49 0.11 1gwvA1 ILE 214 HG13 -1.23 0.07 -0.07 -0.04 1.21 -0.06 1gwvA1 ILE 214 HG23 -0.09 0.00 -0.13 -0.04 0.93 0.68 1gwvA1 ILE 214 HD13 -0.56 -0.00 -0.15 -0.04 0.88 0.13 1gwvA1 GLN 215 H -0.27 0.55 -0.09 -0.55 8.47 8.12 1gwvA1 GLN 215 HA -0.15 -0.02 0.37 -0.75 4.36 3.80 1gwvA1 GLN 215 HB2 -0.21 -0.09 0.05 -0.04 2.15 1.85 1gwvA1 GLN 215 HB3 -0.23 0.06 0.04 -0.04 2.02 1.85 1gwvA1 GLN 215 HG2 -0.63 0.11 -0.07 -0.04 2.40 1.77 1gwvA1 GLN 215 HG3 -1.12 0.02 -0.38 -0.04 2.39 0.87 1gwvA1 GLN 215 HE21 -0.10 -0.14 0.04 -0.04 6.97 6.73 1gwvA1 GLN 215 HE22 -0.23 0.56 0.20 -0.04 7.69 8.18 1gwvA1 HIS 216 H -0.14 0.38 -0.52 -0.55 8.41 7.58 1gwvA1 HIS 216 HA 0.00 0.15 0.77 -0.75 4.63 4.80 1gwvA1 HIS 216 HB2 0.06 0.10 0.03 -0.04 3.26 3.41 1gwvA1 HIS 216 HB3 0.03 -0.05 0.11 -0.04 3.20 3.25 1gwvA1 HIS 216 HD2 0.04 0.08 -0.05 -0.04 6.97 7.00 1gwvA1 HIS 216 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.60 1gwvA1 GLU 217 H 0.08 0.32 -0.12 -0.55 8.60 8.34 1gwvA1 GLU 217 HA 0.11 0.22 0.99 -0.75 4.29 4.85 1gwvA1 GLU 217 HB2 0.27 -0.05 -0.04 -0.04 2.09 2.23 1gwvA1 GLU 217 HB3 0.19 -0.04 0.01 -0.04 1.99 2.10 1gwvA1 GLU 217 HG2 0.19 -0.00 -0.17 -0.04 2.34 2.32 1gwvA1 GLU 217 HG3 0.22 0.20 -0.16 -0.04 2.34 2.56 1gwvA1 VAL 218 H 0.04 0.39 0.09 -0.55 8.24 8.21 1gwvA1 VAL 218 HA 0.05 0.23 0.97 -0.75 4.13 4.62 1gwvA1 VAL 218 HB 0.09 0.07 0.14 -0.04 2.12 2.39 1gwvA1 VAL 218 HG13 0.19 -0.04 -0.39 -0.04 0.97 0.70 1gwvA1 VAL 218 HG23 0.07 0.01 -0.18 -0.04 0.95 0.80 1gwvA1 ASP 219 H -0.01 0.70 0.45 -0.55 8.40 8.99 1gwvA1 ASP 219 HA -0.24 0.16 0.85 -0.75 4.63 4.65 1gwvA1 ASP 219 HB2 -0.06 -0.00 0.16 -0.04 2.71 2.76 1gwvA1 ASP 219 HB3 -0.44 -0.03 0.08 -0.04 2.70 2.27 1gwvA1 PHE 220 H 0.06 0.31 0.35 -0.55 8.34 8.51 1gwvA1 PHE 220 HA -0.05 0.20 0.78 -0.75 4.62 4.80 1gwvA1 PHE 220 HB2 -0.05 -0.02 0.00 -0.04 3.15 3.04 1gwvA1 PHE 220 HB3 -0.10 -0.01 -0.01 -0.04 3.06 2.90 1gwvA1 PHE 220 HD2 -0.10 0.02 -0.16 -0.04 7.28 7.00 1gwvA1 PHE 220 HE2 0.03 -0.03 -0.18 -0.04 7.38 7.16 1gwvA1 PHE 220 HZ 0.14 0.02 -0.11 -0.04 7.32 7.32 1gwvA1 LEU 221 H 0.03 0.69 0.33 -0.55 8.37 8.87 1gwvA1 LEU 221 HA 0.18 0.29 1.03 -0.75 4.35 5.10 1gwvA1 LEU 221 HB2 0.05 0.00 -0.22 -0.04 1.64 1.43 1gwvA1 LEU 221 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 1gwvA1 LEU 221 HG 0.03 0.06 -0.37 -0.04 1.64 1.32 1gwvA1 LEU 221 HD13 0.17 0.02 -0.20 -0.04 0.93 0.89 1gwvA1 LEU 221 HD23 -0.05 -0.03 -0.17 -0.04 0.89 0.60 1gwvA1 PHE 222 H 0.29 0.68 0.40 -0.55 8.34 9.14 1gwvA1 PHE 222 HA -0.00 0.19 1.08 -0.75 4.62 5.14 1gwvA1 PHE 222 HB2 0.18 0.06 0.10 -0.04 3.15 3.44 1gwvA1 PHE 222 HB3 0.01 -0.00 -0.07 -0.04 3.06 2.95 1gwvA1 PHE 222 HD2 0.21 0.02 -0.22 -0.04 7.28 7.25 1gwvA1 PHE 222 HE2 0.12 -0.03 -0.33 -0.04 7.38 7.10 1gwvA1 PHE 222 HZ 0.05 0.25 -0.22 -0.04 7.32 7.36 1gwvA1 CYS 223 H -0.23 0.76 0.38 -0.55 8.50 8.86 1gwvA1 CYS 223 HA -0.10 0.12 0.98 -0.75 4.58 4.82 1gwvA1 CYS 223 HB2 -1.57 0.02 0.12 -0.04 2.97 1.50 1gwvA1 CYS 223 HB3 -0.34 -0.03 -0.00 -0.04 2.97 2.55 1gwvA1 MET 224 H -0.07 0.56 0.30 -0.55 8.47 8.71 1gwvA1 MET 224 HA -0.11 0.42 1.13 -0.75 4.52 5.20 1gwvA1 MET 224 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 1gwvA1 MET 224 HB3 -0.05 0.05 0.14 -0.04 2.03 2.12 1gwvA1 MET 224 HG2 -0.06 0.03 -0.01 -0.04 2.63 2.55 1gwvA1 MET 224 HG3 -0.02 -0.13 -0.36 -0.04 2.56 2.01 1gwvA1 MET 224 HE3 -0.60 -0.01 -0.11 -0.04 2.10 1.33 1gwvA1 ASP 225 H -0.15 0.40 0.31 -0.55 8.40 8.42 1gwvA1 ASP 225 HA -0.12 0.03 0.61 -0.75 4.63 4.40 1gwvA1 ASP 225 HB2 -0.20 0.06 0.08 -0.04 2.71 2.61 1gwvA1 ASP 225 HB3 -0.14 -0.17 0.03 -0.04 2.70 2.39 1gwvA1 VAL 226 H -0.10 0.07 0.21 -0.55 8.24 7.87 1gwvA1 VAL 226 HA -0.60 0.24 0.61 -0.75 4.13 3.63 1gwvA1 VAL 226 HB -0.12 0.30 0.16 -0.04 2.12 2.42 1gwvA1 VAL 226 HG13 0.25 -0.06 0.01 -0.04 0.97 1.12 1gwvA1 VAL 226 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.76 1gwvA1 ASP 227 H -0.14 -0.04 -0.07 -0.55 8.40 7.61 1gwvA1 ASP 227 HA -0.76 0.18 0.49 -0.75 4.63 3.79 1gwvA1 ASP 227 HB2 -0.73 0.05 0.13 -0.04 2.71 2.12 1gwvA1 ASP 227 HB3 -0.56 -0.05 0.08 -0.04 2.70 2.13 1gwvA1 GLN 228 H 0.01 0.79 -0.14 -0.55 8.47 8.59 1gwvA1 GLN 228 HA 0.03 0.07 0.59 -0.75 4.36 4.29 1gwvA1 GLN 228 HB2 -0.02 0.06 -0.07 -0.04 2.15 2.08 1gwvA1 GLN 228 HB3 -0.10 -0.07 -0.22 -0.04 2.02 1.59 1gwvA1 GLN 228 HG2 -0.02 -0.02 -0.40 -0.04 2.40 1.92 1gwvA1 GLN 228 HG3 0.02 0.05 -0.31 -0.04 2.39 2.10 1gwvA1 GLN 228 HE21 -0.15 0.10 -0.02 -0.04 6.97 6.86 1gwvA1 GLN 228 HE22 -0.05 0.21 0.00 -0.04 7.69 7.82 1gwvA1 VAL 229 H 0.04 0.49 0.23 -0.55 8.24 8.45 1gwvA1 VAL 229 HA 0.04 0.17 0.81 -0.75 4.13 4.41 1gwvA1 VAL 229 HB 0.12 0.10 0.01 -0.04 2.12 2.30 1gwvA1 VAL 229 HG13 0.14 -0.00 -0.34 -0.04 0.97 0.72 1gwvA1 VAL 229 HG23 0.12 0.01 -0.22 -0.04 0.95 0.82 1gwvA1 PHE 230 H 0.27 0.13 0.11 -0.55 8.34 8.31 1gwvA1 PHE 230 HA -0.00 0.12 0.69 -0.75 4.62 4.67 1gwvA1 PHE 230 HB2 0.10 -0.03 -0.09 -0.04 3.15 3.09 1gwvA1 PHE 230 HB3 0.03 0.12 0.00 -0.04 3.06 3.17 1gwvA1 PHE 230 HD2 -0.14 0.06 -0.02 -0.04 7.28 7.13 1gwvA1 PHE 230 HE2 -1.07 0.01 -0.04 -0.04 7.38 6.24 1gwvA1 PHE 230 HZ -0.66 -0.00 -0.07 -0.04 7.32 6.55 1gwvA1 GLN 231 H 0.01 0.55 -0.01 -0.55 8.47 8.47 1gwvA1 GLN 231 HA -0.03 0.17 0.85 -0.75 4.36 4.60 1gwvA1 GLN 231 HB2 0.02 0.03 -0.37 -0.04 2.15 1.79 1gwvA1 GLN 231 HB3 0.04 -0.01 -0.05 -0.04 2.02 1.97 1gwvA1 GLN 231 HG2 0.10 -0.01 -0.31 -0.04 2.40 2.14 1gwvA1 GLN 231 HG3 0.22 -0.07 -0.21 -0.04 2.39 2.29 1gwvA1 GLN 231 HE21 0.15 -0.02 -0.11 -0.04 6.97 6.95 1gwvA1 GLN 231 HE22 0.22 -0.07 -0.13 -0.04 7.69 7.67 1gwvA1 ASP 232 H -0.19 0.33 0.23 -0.55 8.40 8.22 1gwvA1 ASP 232 HA -0.38 0.12 0.52 -0.75 4.63 4.14 1gwvA1 ASP 232 HB2 -0.07 0.16 -0.37 -0.04 2.71 2.39 1gwvA1 ASP 232 HB3 -0.05 0.01 -0.10 -0.04 2.70 2.52 1gwvA1 LYS 233 H 0.11 0.09 0.13 -0.55 8.42 8.19 1gwvA1 LYS 233 HA 0.21 0.21 0.45 -0.75 4.32 4.44 1gwvA1 LYS 233 HB2 0.10 -0.05 0.16 -0.04 1.87 2.04 1gwvA1 LYS 233 HB3 0.10 -0.06 0.03 -0.04 1.79 1.82 1gwvA1 LYS 233 HG2 0.14 -0.02 0.12 -0.04 1.46 1.67 1gwvA1 LYS 233 HG3 0.10 -0.03 0.05 -0.04 1.46 1.55 1gwvA1 LYS 233 HD2 0.09 -0.03 0.01 -0.04 1.69 1.72 1gwvA1 LYS 233 HD3 0.19 0.09 0.06 -0.04 1.68 1.98 1gwvA1 LYS 233 HE2 0.08 -0.07 0.02 -0.04 2.99 2.98 1gwvA1 LYS 233 HE3 0.04 0.09 0.02 -0.04 2.99 3.10 1gwvA1 PHE 234 H 0.28 0.77 0.26 -0.55 8.34 9.09 1gwvA1 PHE 234 HA 0.18 0.06 0.75 -0.75 4.62 4.86 1gwvA1 PHE 234 HB2 0.41 0.15 0.02 -0.04 3.15 3.68 1gwvA1 PHE 234 HB3 0.32 -0.05 0.19 -0.04 3.06 3.48 1gwvA1 PHE 234 HD2 0.12 -0.01 -0.14 -0.04 7.28 7.21 1gwvA1 PHE 234 HE2 -0.30 0.10 -0.09 -0.04 7.38 7.05 1gwvA1 PHE 234 HZ -0.27 -0.02 -0.12 -0.04 7.32 6.86 1gwvA1 GLY 235 H -0.06 0.14 -0.11 -0.55 8.43 7.85 1gwvA1 GLY 235 HA2 -0.09 0.20 0.79 -0.51 4.01 4.40 1gwvA1 GLY 235 HA3 -0.07 -0.00 0.31 -0.51 4.01 3.74 1gwvA1 VAL 236 H -0.16 0.24 0.07 -0.55 8.24 7.84 1gwvA1 VAL 236 HA -0.41 0.11 0.26 -0.75 4.13 3.33 1gwvA1 VAL 236 HB -0.54 0.07 -0.03 -0.04 2.12 1.57 1gwvA1 VAL 236 HG13 -0.61 0.03 -0.06 -0.04 0.97 0.30 1gwvA1 VAL 236 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1gwvA1 GLU 237 H -0.26 -0.01 -0.60 -0.55 8.60 7.18 1gwvA1 GLU 237 HA -0.58 0.12 0.33 -0.75 4.29 3.40 1gwvA1 GLU 237 HB2 -0.21 0.03 0.00 -0.04 2.09 1.86 1gwvA1 GLU 237 HB3 -0.24 -0.10 -0.06 -0.04 1.99 1.55 1gwvA1 GLU 237 HG2 -0.49 0.13 -0.43 -0.04 2.34 1.51 1gwvA1 GLU 237 HG3 -1.22 -0.02 -0.14 -0.04 2.34 0.91 1gwvA1 THR 238 H -0.31 0.46 -0.43 -0.55 8.28 7.46 1gwvA1 THR 238 HA -0.31 0.15 0.61 -0.75 4.39 4.09 1gwvA1 THR 238 HB -0.09 -0.05 -0.05 -0.04 4.32 4.09 1gwvA1 THR 238 HG23 -0.93 -0.03 -0.14 -0.04 1.22 0.08 1gwvA1 LEU 239 H -0.36 0.36 -0.31 -0.55 8.37 7.52 1gwvA1 LEU 239 HA -0.28 0.03 0.40 -0.75 4.35 3.75 1gwvA1 LEU 239 HB2 -0.77 0.09 -0.01 -0.04 1.64 0.92 1gwvA1 LEU 239 HB3 -1.61 -0.03 -0.06 -0.04 1.64 -0.10 1gwvA1 LEU 239 HG -0.48 -0.08 -0.00 -0.04 1.64 1.04 1gwvA1 LEU 239 HD13 -1.03 0.01 -0.08 -0.04 0.93 -0.21 1gwvA1 LEU 239 HD23 -0.13 -0.00 -0.20 -0.04 0.89 0.51 1gwvA1 GLY 240 H -0.26 0.23 0.08 -0.55 8.43 7.93 1gwvA1 GLY 240 HA2 0.00 0.09 0.28 -0.51 4.01 3.87 1gwvA1 GLY 240 HA3 -0.02 0.13 0.21 -0.51 4.01 3.82 1gwvA1 GLU 241 H 0.13 0.22 0.12 -0.55 8.60 8.52 1gwvA1 GLU 241 HA 0.15 0.01 0.50 -0.75 4.29 4.20 1gwvA1 GLU 241 HB2 0.10 -0.02 0.23 -0.04 2.09 2.36 1gwvA1 GLU 241 HB3 0.10 0.03 0.06 -0.04 1.99 2.13 1gwvA1 GLU 241 HG2 0.13 0.01 0.14 -0.04 2.34 2.58 1gwvA1 GLU 241 HG3 0.10 0.07 0.09 -0.04 2.34 2.56 1gwvA1 SER 242 H 0.09 0.17 0.02 -0.55 8.46 8.19 1gwvA1 SER 242 HA 0.12 0.28 0.89 -0.75 4.49 5.03 1gwvA1 SER 242 HB2 0.30 0.09 0.05 -0.04 3.95 4.35 1gwvA1 SER 242 HB3 0.16 0.02 -0.03 -0.04 3.93 4.04 1gwvA1 VAL 243 H 0.08 0.98 0.30 -0.55 8.24 9.04 1gwvA1 VAL 243 HA -0.03 0.33 1.01 -0.75 4.13 4.69 1gwvA1 VAL 243 HB -0.01 -0.16 -0.09 -0.04 2.12 1.81 1gwvA1 VAL 243 HG13 0.15 0.03 -0.26 -0.04 0.97 0.85 1gwvA1 VAL 243 HG23 -0.07 0.04 -0.40 -0.04 0.95 0.49 1gwvA1 ALA 244 H -0.15 0.63 0.40 -0.55 8.40 8.73 1gwvA1 ALA 244 HA 0.03 0.20 1.05 -0.75 4.34 4.87 1gwvA1 ALA 244 HB3 -1.08 -0.00 0.02 -0.04 1.41 0.31 1gwvA1 GLN 245 H 0.22 0.27 0.25 -0.55 8.47 8.67 1gwvA1 GLN 245 HA 0.10 0.13 0.95 -0.75 4.36 4.78 1gwvA1 GLN 245 HB2 0.19 0.03 -0.11 -0.04 2.15 2.23 1gwvA1 GLN 245 HB3 0.22 0.17 0.22 -0.04 2.02 2.58 1gwvA1 GLN 245 HG2 0.19 -0.07 -0.17 -0.04 2.40 2.32 1gwvA1 GLN 245 HG3 0.27 -0.06 -0.49 -0.04 2.39 2.07 1gwvA1 GLN 245 HE21 0.09 0.26 -0.36 -0.04 6.97 6.91 1gwvA1 GLN 245 HE22 0.16 0.23 -0.25 -0.04 7.69 7.79 1gwvA1 LEU 246 H 0.06 0.54 0.11 -0.55 8.37 8.52 1gwvA1 LEU 246 HA 0.13 0.09 0.60 -0.75 4.35 4.43 1gwvA1 LEU 246 HB2 -0.03 0.02 0.12 -0.04 1.64 1.71 1gwvA1 LEU 246 HB3 0.14 -0.01 -0.06 -0.04 1.64 1.67 1gwvA1 LEU 246 HG -0.12 0.03 -0.09 -0.04 1.64 1.43 1gwvA1 LEU 246 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1gwvA1 LEU 246 HD23 -0.16 -0.00 -0.11 -0.04 0.89 0.58 1gwvA1 GLN 247 H 0.22 0.47 0.27 -0.55 8.47 8.88 1gwvA1 GLN 247 HA 0.33 0.02 0.42 -0.75 4.36 4.37 1gwvA1 GLN 247 HB2 0.24 0.10 -0.14 -0.04 2.15 2.31 1gwvA1 GLN 247 HB3 0.51 -0.06 0.03 -0.04 2.02 2.46 1gwvA1 GLN 247 HG2 -0.25 -0.00 0.07 -0.04 2.40 2.18 1gwvA1 GLN 247 HG3 0.01 0.02 -0.02 -0.04 2.39 2.35 1gwvA1 GLN 247 HE21 0.38 0.04 -0.02 -0.04 6.97 7.33 1gwvA1 GLN 247 HE22 0.13 0.03 -0.01 -0.04 7.69 7.79 1gwvA1 ALA 248 H 0.40 0.19 0.25 -0.55 8.40 8.69 1gwvA1 ALA 248 HA 0.24 0.11 0.41 -0.75 4.34 4.34 1gwvA1 ALA 248 HB3 -0.54 0.07 0.23 -0.04 1.41 1.13 1gwvA1 TRP 249 H 0.39 0.04 -0.18 -0.55 7.97 7.67 1gwvA1 TRP 249 HA -0.27 0.21 0.71 -0.75 4.62 4.52 1gwvA1 TRP 249 HB2 -0.23 -0.04 0.03 -0.04 3.23 2.94 1gwvA1 TRP 249 HB3 -0.80 0.06 0.07 -0.04 3.23 2.52 1gwvA1 TRP 249 HD1 -0.34 -0.08 0.02 -0.04 7.22 6.77 1gwvA1 TRP 249 HE1 -0.86 -0.05 -0.00 -0.04 10.20 9.25 1gwvA1 TRP 249 HE3 -0.39 0.02 0.05 -0.04 7.59 7.22 1gwvA1 TRP 249 HZ2 -0.06 -0.06 -0.10 -0.04 7.44 7.18 1gwvA1 TRP 249 HZ3 -0.17 0.03 0.01 -0.04 7.13 6.96 1gwvA1 TRP 249 HH2 -0.07 0.06 -0.07 -0.04 7.19 7.08 1gwvA1 TRP 250 H 0.43 0.32 -0.18 -0.55 7.97 7.99 1gwvA1 TRP 250 HA 0.17 0.26 1.08 -0.75 4.62 5.37 1gwvA1 TRP 250 HB2 0.06 0.03 -0.01 -0.04 3.23 3.27 1gwvA1 TRP 250 HB3 0.15 0.02 0.08 -0.04 3.23 3.43 1gwvA1 TRP 250 HD1 0.09 -0.07 -0.12 -0.04 7.22 7.07 1gwvA1 TRP 250 HE1 -0.18 -0.01 -0.06 -0.04 10.20 9.90 1gwvA1 TRP 250 HE3 0.17 -0.08 -0.09 -0.04 7.59 7.55 1gwvA1 TRP 250 HZ2 -0.08 -0.03 -0.02 -0.04 7.44 7.27 1gwvA1 TRP 250 HZ3 0.05 -0.02 -0.06 -0.04 7.13 7.07 1gwvA1 TRP 250 HH2 0.01 0.01 -0.00 -0.04 7.19 7.17 1gwvA1 TYR 251 H 0.49 0.23 -0.07 -0.55 8.29 8.39 1gwvA1 TYR 251 HA 0.32 0.05 0.33 -0.75 4.56 4.50 1gwvA1 TYR 251 HB2 0.25 0.01 0.09 -0.04 3.06 3.37 1gwvA1 TYR 251 HB3 0.23 0.08 0.03 -0.04 2.98 3.28 1gwvA1 TYR 251 HD2 0.32 0.09 -0.04 -0.04 7.15 7.48 1gwvA1 TYR 251 HE2 0.31 0.02 -0.04 -0.04 6.85 7.10 1gwvA1 LYS 252 H -0.04 -0.05 -0.64 -0.55 8.42 7.14 1gwvA1 LYS 252 HA 0.02 0.24 0.92 -0.75 4.32 4.75 1gwvA1 LYS 252 HB2 -0.28 -0.03 -0.05 -0.04 1.87 1.47 1gwvA1 LYS 252 HB3 -0.11 0.00 0.04 -0.04 1.79 1.68 1gwvA1 LYS 252 HG2 -0.22 0.08 -0.03 -0.04 1.46 1.24 1gwvA1 LYS 252 HG3 -1.32 -0.07 -0.21 -0.04 1.46 -0.18 1gwvA1 LYS 252 HD2 -0.24 -0.02 -0.04 -0.04 1.69 1.36 1gwvA1 LYS 252 HD3 -0.12 0.02 -0.01 -0.04 1.68 1.53 1gwvA1 LYS 252 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 1gwvA1 LYS 252 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1gwvA1 ALA 253 H 0.31 0.21 -0.11 -0.55 8.40 8.26 1gwvA1 ALA 253 HA 0.14 0.05 0.48 -0.75 4.34 4.26 1gwvA1 ALA 253 HB3 0.58 0.00 0.06 -0.04 1.41 2.01 1gwvA1 ASP 254 H 0.02 0.05 0.15 -0.55 8.40 8.08 1gwvA1 ASP 254 HA -0.12 0.26 0.63 -0.75 4.63 4.65 1gwvA1 ASP 254 HB2 -0.07 -0.07 0.10 -0.04 2.71 2.64 1gwvA1 ASP 254 HB3 -0.12 -0.04 0.04 -0.04 2.70 2.55 1gwvA1 PRO 255 HA -2.39 0.02 0.26 -0.51 4.44 1.81 1gwvA1 PRO 255 HB2 -0.16 -0.06 -0.06 -0.04 2.28 1.95 1gwvA1 PRO 255 HB3 -0.08 0.14 -0.13 -0.04 2.02 1.91 1gwvA1 PRO 255 HG2 -0.08 0.15 -0.03 -0.04 2.03 2.02 1gwvA1 PRO 255 HG3 -0.13 0.09 -0.20 -0.04 2.03 1.76 1gwvA1 PRO 255 HD2 -0.17 0.05 0.15 -0.04 3.68 3.67 1gwvA1 PRO 255 HD3 -0.20 0.25 0.18 -0.04 3.65 3.84 1gwvA1 ASN 256 H -0.19 0.10 -0.29 -0.55 8.53 7.60 1gwvA1 ASN 256 HA 0.07 0.14 0.48 -0.75 4.76 4.69 1gwvA1 ASN 256 HB2 0.00 -0.01 0.01 -0.04 2.88 2.85 1gwvA1 ASN 256 HB3 0.14 0.03 0.11 -0.04 2.79 3.04 1gwvA1 ASN 256 HD21 0.06 0.02 0.00 -0.04 7.03 7.07 1gwvA1 ASN 256 HD22 0.02 0.03 0.01 -0.04 7.74 7.75 1gwvA1 ASP 257 H -0.29 0.56 -0.43 -0.55 8.40 7.69 1gwvA1 ASP 257 HA 0.05 0.14 0.78 -0.75 4.63 4.85 1gwvA1 ASP 257 HB2 0.11 0.11 0.07 -0.04 2.71 2.96 1gwvA1 ASP 257 HB3 0.41 -0.05 0.04 -0.04 2.70 3.07 1gwvA1 PHE 258 H -0.45 0.26 -0.16 -0.55 8.34 7.43 1gwvA1 PHE 258 HA -1.14 -0.06 0.32 -0.75 4.62 2.99 1gwvA1 PHE 258 HB2 -1.05 0.24 0.07 -0.04 3.15 2.38 1gwvA1 PHE 258 HB3 -1.05 -0.11 -0.10 -0.04 3.06 1.76 1gwvA1 PHE 258 HD2 -0.45 -0.01 -0.18 -0.04 7.28 6.61 1gwvA1 PHE 258 HE2 0.13 0.09 -0.44 -0.04 7.38 7.11 1gwvA1 PHE 258 HZ 0.11 0.17 -0.19 -0.04 7.32 7.37 1gwvA1 THR 259 H -1.50 0.05 0.05 -0.55 8.28 6.34 1gwvA1 THR 259 HA -0.23 0.25 0.61 -0.75 4.39 4.26 1gwvA1 THR 259 HB 0.18 -0.03 0.14 -0.04 4.32 4.56 1gwvA1 THR 259 HG23 -0.42 0.02 0.01 -0.04 1.22 0.79 1gwvA1 TYR 260 H -0.12 0.44 -0.55 -0.55 8.29 7.51 1gwvA1 TYR 260 HA 0.17 -0.01 0.37 -0.75 4.56 4.34 1gwvA1 TYR 260 HB2 -0.11 0.10 -0.13 -0.04 3.06 2.88 1gwvA1 TYR 260 HB3 -0.05 0.06 -0.01 -0.04 2.98 2.95 1gwvA1 TYR 260 HD2 0.10 0.01 -0.11 -0.04 7.15 7.11 1gwvA1 TYR 260 HE2 0.12 0.09 0.05 -0.04 6.85 7.07 1gwvA1 GLU 261 H 0.09 0.22 0.05 -0.55 8.60 8.41 1gwvA1 GLU 261 HA 0.04 0.01 0.57 -0.75 4.29 4.16 1gwvA1 GLU 261 HB2 -0.03 -0.18 0.04 -0.04 2.09 1.88 1gwvA1 GLU 261 HB3 -0.02 0.19 -0.20 -0.04 1.99 1.92 1gwvA1 GLU 261 HG2 -0.04 -0.10 -0.09 -0.04 2.34 2.07 1gwvA1 GLU 261 HG3 0.07 0.14 -0.27 -0.04 2.34 2.24 1gwvA1 ARG 262 H 0.05 0.10 0.12 -0.55 8.46 8.18 1gwvA1 ARG 262 HA 0.04 0.33 0.83 -0.75 4.34 4.79 1gwvA1 ARG 262 HB2 0.08 -0.05 0.02 -0.04 1.90 1.92 1gwvA1 ARG 262 HB3 0.08 -0.01 0.11 -0.04 1.80 1.94 1gwvA1 ARG 262 HG2 -0.06 0.11 -0.18 -0.04 1.67 1.50 1gwvA1 ARG 262 HG3 -0.08 0.01 -0.03 -0.04 1.67 1.53 1gwvA1 ARG 262 HD2 -1.04 -0.09 -0.03 -0.04 3.22 2.02 1gwvA1 ARG 262 HD3 -0.29 0.15 -0.33 -0.04 3.22 2.70 1gwvA1 ARG 263 H 0.10 -0.01 -0.07 -0.55 8.46 7.92 1gwvA1 ARG 263 HA -0.01 0.18 0.71 -0.75 4.34 4.46 1gwvA1 ARG 263 HB2 -0.01 -0.07 0.11 -0.04 1.90 1.88 1gwvA1 ARG 263 HB3 -0.05 -0.03 0.01 -0.04 1.80 1.69 1gwvA1 ARG 263 HG2 -0.00 0.09 0.01 -0.04 1.67 1.72 1gwvA1 ARG 263 HG3 0.02 -0.05 -0.03 -0.04 1.67 1.57 1gwvA1 ARG 263 HD2 -0.03 0.05 -0.00 -0.04 3.22 3.19 1gwvA1 ARG 263 HD3 -0.02 0.06 0.00 -0.04 3.22 3.23 1gwvA1 LYS 264 H -0.34 0.21 0.13 -0.55 8.42 7.87 1gwvA1 LYS 264 HA -1.41 0.15 0.29 -0.75 4.32 2.60 1gwvA1 LYS 264 HB2 -0.53 0.06 0.07 -0.04 1.87 1.43 1gwvA1 LYS 264 HB3 -0.91 0.04 0.06 -0.04 1.79 0.94 1gwvA1 LYS 264 HG2 -0.22 -0.08 0.08 -0.04 1.46 1.20 1gwvA1 LYS 264 HG3 -0.21 0.04 -0.17 -0.04 1.46 1.08 1gwvA1 LYS 264 HD2 -0.15 0.03 -0.02 -0.04 1.69 1.51 1gwvA1 LYS 264 HD3 -0.13 0.01 0.01 -0.04 1.68 1.53 1gwvA1 LYS 264 HE2 -0.08 0.01 -0.04 -0.04 2.99 2.84 1gwvA1 LYS 264 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 1gwvA1 GLU 265 H -0.15 -0.05 -0.50 -0.55 8.60 7.35 1gwvA1 GLU 265 HA -0.10 0.15 0.39 -0.75 4.29 3.99 1gwvA1 GLU 265 HB2 -0.07 -0.09 -0.05 -0.04 2.09 1.85 1gwvA1 GLU 265 HB3 -0.06 0.09 0.01 -0.04 1.99 1.99 1gwvA1 GLU 265 HG2 -0.05 0.06 -0.01 -0.04 2.34 2.29 1gwvA1 GLU 265 HG3 -0.07 0.05 -0.03 -0.04 2.34 2.26 1gwvA1 SER 266 H -0.06 0.34 -0.35 -0.55 8.46 7.85 1gwvA1 SER 266 HA -0.01 0.22 0.80 -0.75 4.49 4.74 1gwvA1 SER 266 HB2 -0.03 0.01 -0.09 -0.04 3.95 3.80 1gwvA1 SER 266 HB3 -0.00 0.10 0.01 -0.04 3.93 4.00 1gwvA1 ALA 267 H 0.06 0.14 0.13 -0.55 8.40 8.19 1gwvA1 ALA 267 HA 0.04 0.21 0.40 -0.75 4.34 4.23 1gwvA1 ALA 267 HB3 0.09 0.02 0.12 -0.04 1.41 1.59 1gwvA1 ALA 268 H -0.04 -0.11 -0.33 -0.55 8.40 7.37 1gwvA1 ALA 268 HA -0.06 0.19 0.45 -0.75 4.34 4.17 1gwvA1 ALA 268 HB3 -0.49 -0.04 -0.17 -0.04 1.41 0.68 1gwvA1 TYR 269 H 0.10 0.17 -0.56 -0.55 8.29 7.45 1gwvA1 TYR 269 HA -0.07 0.03 0.15 -0.75 4.56 3.91 1gwvA1 TYR 269 HB2 -0.05 0.12 -0.04 -0.04 3.06 3.05 1gwvA1 TYR 269 HB3 -0.04 0.10 -0.05 -0.04 2.98 2.94 1gwvA1 TYR 269 HD2 -0.04 -0.07 -0.54 -0.04 7.15 6.47 1gwvA1 TYR 269 HE2 -0.01 0.11 -0.15 -0.04 6.85 6.76 1gwvA1 ILE 270 H -0.44 0.50 0.12 -0.55 8.25 7.88 1gwvA1 ILE 270 HA -0.43 0.16 0.71 -0.75 4.18 3.86 1gwvA1 ILE 270 HB -0.38 -0.11 0.06 -0.04 1.89 1.42 1gwvA1 ILE 270 HG12 -0.31 0.07 -0.03 -0.04 1.49 1.18 1gwvA1 ILE 270 HG13 -0.30 0.22 -0.29 -0.04 1.21 0.79 1gwvA1 ILE 270 HG23 -0.34 0.02 -0.22 -0.04 0.93 0.35 1gwvA1 ILE 270 HD13 -0.82 -0.06 -0.21 -0.04 0.88 -0.25 1gwvA1 PRO 271 HA -0.35 0.00 0.41 -0.51 4.44 3.99 1gwvA1 PRO 271 HB2 -0.05 0.10 -0.11 -0.04 2.28 2.18 1gwvA1 PRO 271 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 1gwvA1 PRO 271 HG2 -0.05 0.04 -0.01 -0.04 2.03 1.97 1gwvA1 PRO 271 HG3 -0.17 0.01 -0.04 -0.04 2.03 1.79 1gwvA1 PRO 271 HD2 -0.22 0.08 0.06 -0.04 3.68 3.56 1gwvA1 PRO 271 HD3 -0.45 0.22 0.06 -0.04 3.65 3.45 1gwvA1 PHE 272 H 0.12 0.06 0.17 -0.55 8.34 8.14 1gwvA1 PHE 272 HA 0.01 0.11 0.49 -0.75 4.62 4.48 1gwvA1 PHE 272 HB2 0.02 -0.03 0.14 -0.04 3.15 3.24 1gwvA1 PHE 272 HB3 -0.00 -0.01 0.06 -0.04 3.06 3.06 1gwvA1 PHE 272 HD2 0.02 -0.05 0.11 -0.04 7.28 7.32 1gwvA1 PHE 272 HE2 0.02 0.11 0.06 -0.04 7.38 7.52 1gwvA1 PHE 272 HZ 0.02 -0.03 0.02 -0.04 7.32 7.29 1gwvA1 GLY 273 H 0.12 0.13 0.13 -0.55 8.43 8.25 1gwvA1 GLY 273 HA2 0.05 -0.04 0.31 -0.51 4.01 3.82 1gwvA1 GLY 273 HA3 0.06 0.17 0.73 -0.51 4.01 4.47 1gwvA1 GLU 274 H 0.04 0.33 -0.13 -0.55 8.60 8.29 1gwvA1 GLU 274 HA 0.03 0.18 0.89 -0.75 4.29 4.63 1gwvA1 GLU 274 HB2 -0.06 0.15 -0.09 -0.04 2.09 2.05 1gwvA1 GLU 274 HB3 -0.03 -0.07 0.01 -0.04 1.99 1.87 1gwvA1 GLU 274 HG2 0.00 0.07 -0.20 -0.04 2.34 2.18 1gwvA1 GLU 274 HG3 -0.02 0.01 -0.35 -0.04 2.34 1.94 1gwvA1 GLY 275 H 0.07 0.11 0.05 -0.55 8.43 8.11 1gwvA1 GLY 275 HA2 0.17 -0.00 0.35 -0.51 4.01 4.02 1gwvA1 GLY 275 HA3 0.46 0.22 0.82 -0.51 4.01 5.00 1gwvA1 ASP 276 H 0.28 0.11 0.14 -0.55 8.40 8.39 1gwvA1 ASP 276 HA -0.00 0.18 0.85 -0.75 4.63 4.90 1gwvA1 ASP 276 HB2 0.53 -0.03 0.13 -0.04 2.71 3.31 1gwvA1 ASP 276 HB3 0.31 -0.02 0.02 -0.04 2.70 2.97 1gwvA1 PHE 277 H 0.24 0.15 0.16 -0.55 8.34 8.34 1gwvA1 PHE 277 HA 0.23 0.26 0.61 -0.75 4.62 4.96 1gwvA1 PHE 277 HB2 -0.60 -0.04 -0.18 -0.04 3.15 2.29 1gwvA1 PHE 277 HB3 -0.15 -0.03 -0.02 -0.04 3.06 2.82 1gwvA1 PHE 277 HD2 0.31 0.00 -0.10 -0.04 7.28 7.46 1gwvA1 PHE 277 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.32 1gwvA1 PHE 277 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.16 1gwvA1 TYR 278 H -0.32 0.24 -0.00 -0.55 8.29 7.66 1gwvA1 TYR 278 HA -0.32 0.19 0.87 -0.75 4.56 4.55 1gwvA1 TYR 278 HB2 -1.72 0.05 -0.04 -0.04 3.06 1.31 1gwvA1 TYR 278 HB3 -0.42 -0.06 0.09 -0.04 2.98 2.54 1gwvA1 TYR 278 HD2 -0.23 -0.02 -0.12 -0.04 7.15 6.73 1gwvA1 TYR 278 HE2 -0.07 -0.02 -0.21 -0.04 6.85 6.51 1gwvA1 TYR 279 H -0.29 0.20 0.03 -0.55 8.29 7.68 1gwvA1 TYR 279 HA 0.05 0.23 0.76 -0.75 4.56 4.85 1gwvA1 TYR 279 HB2 0.12 -0.03 -0.03 -0.04 3.06 3.09 1gwvA1 TYR 279 HB3 0.18 0.05 0.03 -0.04 2.98 3.20 1gwvA1 TYR 279 HD2 0.13 0.01 -0.16 -0.04 7.15 7.09 1gwvA1 TYR 279 HE2 0.14 0.05 -0.16 -0.04 6.85 6.84 1gwvA1 HIS 280 H 0.31 0.87 0.35 -0.55 8.41 9.40 1gwvA1 HIS 280 HA 0.03 0.05 0.78 -0.75 4.63 4.74 1gwvA1 HIS 280 HB2 0.20 -0.04 -0.04 -0.04 3.26 3.35 1gwvA1 HIS 280 HB3 0.15 0.09 0.00 -0.04 3.20 3.40 1gwvA1 HIS 280 HD2 0.20 0.15 -0.05 -0.04 6.97 7.22 1gwvA1 HIS 280 HE1 -0.51 0.03 0.01 -0.04 7.75 7.23 1gwvA1 ALA 281 H 0.24 0.12 0.15 -0.55 8.40 8.37 1gwvA1 ALA 281 HA 0.16 0.21 0.39 -0.75 4.34 4.35 1gwvA1 ALA 281 HB3 0.11 -0.01 0.03 -0.04 1.41 1.50 1gwvA1 ALA 282 H -0.66 -0.00 -0.33 -0.55 8.40 6.86 1gwvA1 ALA 282 HA -0.19 0.02 0.39 -0.75 4.34 3.81 1gwvA1 ALA 282 HB3 -0.71 0.00 0.01 -0.04 1.41 0.67 1gwvA1 ILE 283 H 0.01 0.26 -0.40 -0.55 8.25 7.57 1gwvA1 ILE 283 HA 0.02 0.31 0.83 -0.75 4.18 4.59 1gwvA1 ILE 283 HB 0.13 -0.09 -0.05 -0.04 1.89 1.84 1gwvA1 ILE 283 HG12 -0.07 0.12 -0.09 -0.04 1.49 1.40 1gwvA1 ILE 283 HG13 -0.08 -0.23 -0.59 -0.04 1.21 0.26 1gwvA1 ILE 283 HG23 0.22 0.01 -0.24 -0.04 0.93 0.87 1gwvA1 ILE 283 HD13 0.09 -0.02 -0.12 -0.04 0.88 0.79 1gwvA1 PHE 284 H 0.01 0.47 0.28 -0.55 8.34 8.56 1gwvA1 PHE 284 HA 0.23 0.19 0.52 -0.75 4.62 4.80 1gwvA1 PHE 284 HB2 0.27 0.06 0.23 -0.04 3.15 3.67 1gwvA1 PHE 284 HB3 0.19 0.07 -0.02 -0.04 3.06 3.26 1gwvA1 PHE 284 HD2 0.03 0.06 -0.22 -0.04 7.28 7.12 1gwvA1 PHE 284 HE2 -0.05 -0.02 -0.09 -0.04 7.38 7.18 1gwvA1 PHE 284 HZ -0.06 -0.06 -0.09 -0.04 7.32 7.06 1gwvA1 GLY 285 H 0.23 0.59 0.39 -0.55 8.43 9.09 1gwvA1 GLY 285 HA2 -0.08 0.05 0.53 -0.51 4.01 4.00 1gwvA1 GLY 285 HA3 -0.66 0.09 0.62 -0.51 4.01 3.55 1gwvA1 GLY 286 H -0.23 0.56 0.40 -0.55 8.43 8.61 1gwvA1 GLY 286 HA2 0.02 0.29 0.25 -0.51 4.01 4.06 1gwvA1 GLY 286 HA3 0.05 0.20 0.74 -0.51 4.01 4.48 1gwvA1 THR 287 H 0.09 0.44 0.45 -0.55 8.28 8.71 1gwvA1 THR 287 HA -0.12 0.33 0.69 -0.75 4.39 4.53 1gwvA1 THR 287 HB -0.11 0.03 0.21 -0.04 4.32 4.42 1gwvA1 THR 287 HG23 -0.10 0.05 0.14 -0.04 1.22 1.27 1gwvA1 PRO 288 HA -0.06 0.02 0.32 -0.51 4.44 4.21 1gwvA1 PRO 288 HB2 -0.10 0.04 0.07 -0.04 2.28 2.26 1gwvA1 PRO 288 HB3 -0.11 -0.03 -0.05 -0.04 2.02 1.79 1gwvA1 PRO 288 HG2 -0.09 0.37 -0.03 -0.04 2.03 2.24 1gwvA1 PRO 288 HG3 -0.06 -0.04 -0.20 -0.04 2.03 1.69 1gwvA1 PRO 288 HD2 -0.15 0.15 0.21 -0.04 3.68 3.85 1gwvA1 PRO 288 HD3 -0.15 0.21 -0.13 -0.04 3.65 3.54 1gwvA1 THR 289 H -0.06 0.18 -0.24 -0.55 8.28 7.62 1gwvA1 THR 289 HA -0.05 0.09 0.38 -0.75 4.39 4.06 1gwvA1 THR 289 HB -0.02 -0.03 0.10 -0.04 4.32 4.32 1gwvA1 THR 289 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 1gwvA1 GLN 290 H 0.00 0.13 -0.10 -0.55 8.47 7.96 1gwvA1 GLN 290 HA 0.04 0.04 0.44 -0.75 4.36 4.12 1gwvA1 GLN 290 HB2 0.05 0.15 0.28 -0.04 2.15 2.59 1gwvA1 GLN 290 HB3 0.09 -0.02 0.03 -0.04 2.02 2.07 1gwvA1 GLN 290 HG2 0.04 -0.08 0.10 -0.04 2.40 2.42 1gwvA1 GLN 290 HG3 0.08 -0.03 -0.09 -0.04 2.39 2.31 1gwvA1 GLN 290 HE21 0.05 0.03 -0.04 -0.04 6.97 6.97 1gwvA1 GLN 290 HE22 0.03 -0.04 -0.05 -0.04 7.69 7.59 1gwvA1 VAL 291 H 0.00 0.71 -0.21 -0.55 8.24 8.19 1gwvA1 VAL 291 HA 0.04 0.01 0.35 -0.75 4.13 3.77 1gwvA1 VAL 291 HB -0.01 0.09 -0.07 -0.04 2.12 2.09 1gwvA1 VAL 291 HG13 0.10 -0.02 -0.18 -0.04 0.97 0.82 1gwvA1 VAL 291 HG23 0.05 0.05 -0.23 -0.04 0.95 0.78 1gwvA1 LEU 292 H -0.04 0.54 -0.37 -0.55 8.37 7.96 1gwvA1 LEU 292 HA -0.06 -0.05 0.41 -0.75 4.35 3.89 1gwvA1 LEU 292 HB2 -0.07 0.03 0.09 -0.04 1.64 1.65 1gwvA1 LEU 292 HB3 -0.05 0.23 0.22 -0.04 1.64 2.00 1gwvA1 LEU 292 HG -0.05 -0.02 -0.24 -0.04 1.64 1.29 1gwvA1 LEU 292 HD13 -0.07 -0.03 0.08 -0.04 0.93 0.87 1gwvA1 LEU 292 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.74 1gwvA1 ASN 293 H -0.04 0.49 -0.17 -0.55 8.53 8.26 1gwvA1 ASN 293 HA -0.04 0.00 0.46 -0.75 4.76 4.43 1gwvA1 ASN 293 HB2 0.01 0.04 0.11 -0.04 2.88 3.00 1gwvA1 ASN 293 HB3 0.04 0.12 0.10 -0.04 2.79 3.00 1gwvA1 ASN 293 HD21 0.04 -0.00 0.01 -0.04 7.03 7.04 1gwvA1 ASN 293 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 1gwvA1 ILE 294 H -0.18 0.54 -0.15 -0.55 8.25 7.92 1gwvA1 ILE 294 HA -1.47 0.05 0.40 -0.75 4.18 2.40 1gwvA1 ILE 294 HB -0.24 0.07 0.15 -0.04 1.89 1.83 1gwvA1 ILE 294 HG12 -0.43 -0.01 -0.02 -0.04 1.49 0.99 1gwvA1 ILE 294 HG13 -0.12 0.33 0.02 -0.04 1.21 1.40 1gwvA1 ILE 294 HG23 -0.86 -0.02 -0.15 -0.04 0.93 -0.14 1gwvA1 ILE 294 HD13 0.09 -0.03 -0.07 -0.04 0.88 0.83 1gwvA1 THR 295 H -0.18 0.63 -0.09 -0.55 8.28 8.10 1gwvA1 THR 295 HA -0.20 -0.04 0.46 -0.75 4.39 3.86 1gwvA1 THR 295 HB -0.07 0.16 0.13 -0.04 4.32 4.50 1gwvA1 THR 295 HG23 0.05 0.01 0.02 -0.04 1.22 1.26 1gwvA1 GLN 296 H -0.11 0.61 -0.11 -0.55 8.47 8.32 1gwvA1 GLN 296 HA -0.01 -0.00 0.42 -0.75 4.36 4.01 1gwvA1 GLN 296 HB2 -0.05 0.13 0.19 -0.04 2.15 2.37 1gwvA1 GLN 296 HB3 -0.02 -0.04 -0.04 -0.04 2.02 1.87 1gwvA1 GLN 296 HG2 -0.03 -0.08 0.04 -0.04 2.40 2.29 1gwvA1 GLN 296 HG3 -0.05 0.10 0.10 -0.04 2.39 2.50 1gwvA1 GLN 296 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.86 1gwvA1 GLN 296 HE22 -0.04 -0.03 -0.03 -0.04 7.69 7.56 1gwvA1 GLU 297 H -0.13 0.56 -0.23 -0.55 8.60 8.25 1gwvA1 GLU 297 HA -0.01 0.01 0.43 -0.75 4.29 3.96 1gwvA1 GLU 297 HB2 -0.13 0.21 0.17 -0.04 2.09 2.30 1gwvA1 GLU 297 HB3 0.14 -0.05 -0.01 -0.04 1.99 2.03 1gwvA1 GLU 297 HG2 0.06 0.09 0.09 -0.04 2.34 2.54 1gwvA1 GLU 297 HG3 0.24 0.00 0.01 -0.04 2.34 2.56 1gwvA1 CYS 298 H -0.20 0.54 -0.16 -0.55 8.50 8.12 1gwvA1 CYS 298 HA -0.09 0.03 0.44 -0.75 4.58 4.20 1gwvA1 CYS 298 HB2 -0.18 0.08 0.17 -0.04 2.97 3.00 1gwvA1 CYS 298 HB3 -0.11 -0.14 0.01 -0.04 2.97 2.70 1gwvA1 PHE 299 H 0.04 0.78 -0.16 -0.55 8.34 8.44 1gwvA1 PHE 299 HA -0.18 -0.06 0.41 -0.75 4.62 4.03 1gwvA1 PHE 299 HB2 -0.11 0.08 0.01 -0.04 3.15 3.08 1gwvA1 PHE 299 HB3 -0.10 0.13 0.03 -0.04 3.06 3.07 1gwvA1 PHE 299 HD2 -0.10 0.06 -0.02 -0.04 7.28 7.18 1gwvA1 PHE 299 HE2 -0.07 -0.00 -0.05 -0.04 7.38 7.21 1gwvA1 PHE 299 HZ -0.06 -0.00 -0.01 -0.04 7.32 7.21 1gwvA1 LYS 300 H -0.03 0.62 -0.16 -0.55 8.42 8.30 1gwvA1 LYS 300 HA -0.15 0.00 0.47 -0.75 4.32 3.90 1gwvA1 LYS 300 HB2 -0.05 0.14 0.15 -0.04 1.87 2.07 1gwvA1 LYS 300 HB3 -0.06 -0.05 0.02 -0.04 1.79 1.66 1gwvA1 LYS 300 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.37 1gwvA1 LYS 300 HG3 -0.00 0.23 0.07 -0.04 1.46 1.71 1gwvA1 LYS 300 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 1gwvA1 LYS 300 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1gwvA1 LYS 300 HE2 -0.00 -0.00 -0.12 -0.04 2.99 2.82 1gwvA1 LYS 300 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 1gwvA1 GLY 301 H -0.16 0.51 -0.28 -0.55 8.43 7.96 1gwvA1 GLY 301 HA2 -0.09 0.01 0.41 -0.51 4.01 3.83 1gwvA1 GLY 301 HA3 -0.16 0.09 0.30 -0.51 4.01 3.73 1gwvA1 ILE 302 H -0.53 0.52 -0.08 -0.55 8.25 7.62 1gwvA1 ILE 302 HA -0.40 -0.07 0.47 -0.75 4.18 3.43 1gwvA1 ILE 302 HB -0.48 0.13 0.14 -0.04 1.89 1.64 1gwvA1 ILE 302 HG12 -0.13 -0.14 -0.03 -0.04 1.49 1.14 1gwvA1 ILE 302 HG13 -0.81 0.10 0.02 -0.04 1.21 0.48 1gwvA1 ILE 302 HG23 -0.17 -0.03 -0.13 -0.04 0.93 0.56 1gwvA1 ILE 302 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.78 1gwvA1 LEU 303 H -0.52 0.62 -0.16 -0.55 8.37 7.76 1gwvA1 LEU 303 HA -0.32 -0.01 0.48 -0.75 4.35 3.74 1gwvA1 LEU 303 HB2 -0.34 0.16 0.21 -0.04 1.64 1.63 1gwvA1 LEU 303 HB3 -0.24 -0.03 0.01 -0.04 1.64 1.34 1gwvA1 LEU 303 HG -1.42 0.11 0.06 -0.04 1.64 0.35 1gwvA1 LEU 303 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 1gwvA1 LEU 303 HD23 -0.31 -0.03 0.01 -0.04 0.89 0.52 1gwvA1 LYS 304 H -0.19 0.60 -0.07 -0.55 8.42 8.21 1gwvA1 LYS 304 HA -0.09 0.03 0.45 -0.75 4.32 3.96 1gwvA1 LYS 304 HB2 -0.08 0.10 0.14 -0.04 1.87 1.99 1gwvA1 LYS 304 HB3 -0.06 0.02 0.19 -0.04 1.79 1.89 1gwvA1 LYS 304 HG2 -0.04 -0.01 -0.17 -0.04 1.46 1.20 1gwvA1 LYS 304 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 1gwvA1 LYS 304 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 1gwvA1 LYS 304 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.57 1gwvA1 LYS 304 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 1gwvA1 LYS 304 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1gwvA1 ASP 305 H -0.06 0.46 -0.08 -0.55 8.40 8.17 1gwvA1 ASP 305 HA -0.02 0.06 0.36 -0.75 4.63 4.28 1gwvA1 ASP 305 HB2 0.01 0.09 0.18 -0.04 2.71 2.95 1gwvA1 ASP 305 HB3 -0.00 0.34 -0.01 -0.04 2.70 2.98 1gwvA1 LYS 306 H -0.10 0.32 -0.42 -0.55 8.42 7.67 1gwvA1 LYS 306 HA -0.06 -0.03 0.47 -0.75 4.32 3.94 1gwvA1 LYS 306 HB2 -0.11 0.29 0.23 -0.04 1.87 2.24 1gwvA1 LYS 306 HB3 -0.08 -0.07 0.04 -0.04 1.79 1.65 1gwvA1 LYS 306 HG2 -0.08 -0.11 0.06 -0.04 1.46 1.29 1gwvA1 LYS 306 HG3 -0.12 0.29 0.16 -0.04 1.46 1.75 1gwvA1 LYS 306 HD2 -0.18 0.02 0.01 -0.04 1.69 1.50 1gwvA1 LYS 306 HD3 -0.09 -0.03 0.02 -0.04 1.68 1.54 1gwvA1 LYS 306 HE2 -0.12 0.00 -0.07 -0.04 2.99 2.76 1gwvA1 LYS 306 HE3 -0.07 -0.05 -0.04 -0.04 2.99 2.80 1gwvA1 LYS 307 H -0.08 0.45 -0.05 -0.55 8.42 8.19 1gwvA1 LYS 307 HA -0.05 -0.01 0.47 -0.75 4.32 3.98 1gwvA1 LYS 307 HB2 -0.06 0.16 0.17 -0.04 1.87 2.10 1gwvA1 LYS 307 HB3 -0.04 -0.05 0.09 -0.04 1.79 1.74 1gwvA1 LYS 307 HG2 -0.08 0.16 0.10 -0.04 1.46 1.60 1gwvA1 LYS 307 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.35 1gwvA1 LYS 307 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 1gwvA1 LYS 307 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.58 1gwvA1 LYS 307 HE2 -0.06 0.00 -0.00 -0.04 2.99 2.88 1gwvA1 LYS 307 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.89 1gwvA1 ASN 308 H -0.05 0.29 -0.51 -0.55 8.53 7.72 1gwvA1 ASN 308 HA -0.04 0.12 0.75 -0.75 4.76 4.84 1gwvA1 ASN 308 HB2 -0.04 -0.01 0.08 -0.04 2.88 2.87 1gwvA1 ASN 308 HB3 -0.04 -0.05 0.13 -0.04 2.79 2.79 1gwvA1 ASN 308 HD21 -0.03 -0.06 -0.07 -0.04 7.03 6.83 1gwvA1 ASN 308 HD22 -0.03 -0.05 -0.14 -0.04 7.74 7.47 1gwvA1 ASP 309 H -0.04 0.40 -0.43 -0.55 8.40 7.77 1gwvA1 ASP 309 HA -0.04 -0.02 0.35 -0.75 4.63 4.16 1gwvA1 ASP 309 HB2 -0.03 0.02 -0.10 -0.04 2.71 2.56 1gwvA1 ASP 309 HB3 -0.03 0.09 0.02 -0.04 2.70 2.73 1gwvA1 ILE 310 H -0.04 0.56 -0.02 -0.55 8.25 8.20 1gwvA1 ILE 310 HA -0.04 0.07 0.56 -0.75 4.18 4.01 1gwvA1 ILE 310 HB -0.04 0.22 -0.23 -0.04 1.89 1.80 1gwvA1 ILE 310 HG12 -0.04 -0.13 -0.27 -0.04 1.49 1.01 1gwvA1 ILE 310 HG13 -0.05 0.01 0.03 -0.04 1.21 1.16 1gwvA1 ILE 310 HG23 -0.03 0.02 -0.22 -0.04 0.93 0.66 1gwvA1 ILE 310 HD13 -0.04 -0.01 -0.21 -0.04 0.88 0.58 1gwvA1 GLU 311 H -0.06 0.24 0.04 -0.55 8.60 8.28 1gwvA1 GLU 311 HA -0.01 0.12 0.85 -0.75 4.29 4.50 1gwvA1 GLU 311 HB2 -0.05 0.05 -0.17 -0.04 2.09 1.87 1gwvA1 GLU 311 HB3 -0.07 0.01 0.05 -0.04 1.99 1.95 1gwvA1 GLU 311 HG2 0.00 0.13 -0.15 -0.04 2.34 2.28 1gwvA1 GLU 311 HG3 0.03 -0.05 0.02 -0.04 2.34 2.29 1gwvA1 ALA 312 H 0.01 0.14 0.07 -0.55 8.40 8.08 1gwvA1 ALA 312 HA -0.12 0.02 0.35 -0.75 4.34 3.83 1gwvA1 ALA 312 HB3 -0.22 -0.02 0.08 -0.04 1.41 1.21 1gwvA1 GLN 313 H -0.14 0.10 0.18 -0.55 8.47 8.06 1gwvA1 GLN 313 HA -0.38 0.17 0.43 -0.75 4.36 3.82 1gwvA1 GLN 313 HB2 -0.14 -0.03 0.16 -0.04 2.15 2.09 1gwvA1 GLN 313 HB3 -0.12 0.02 0.02 -0.04 2.02 1.90 1gwvA1 GLN 313 HG2 -0.91 -0.01 -0.08 -0.04 2.40 1.36 1gwvA1 GLN 313 HG3 -0.31 0.01 0.07 -0.04 2.39 2.12 1gwvA1 GLN 313 HE21 0.10 0.06 -0.01 -0.04 6.97 7.07 1gwvA1 GLN 313 HE22 -0.11 -0.03 0.00 -0.04 7.69 7.52 1gwvA1 TRP 314 H -0.02 0.04 -0.20 -0.55 7.97 7.24 1gwvA1 TRP 314 HA -0.17 0.30 0.92 -0.75 4.62 4.92 1gwvA1 TRP 314 HB2 0.07 0.01 0.02 -0.04 3.23 3.30 1gwvA1 TRP 314 HB3 0.13 -0.08 0.17 -0.04 3.23 3.41 1gwvA1 TRP 314 HD1 0.02 0.27 -0.05 -0.04 7.22 7.42 1gwvA1 TRP 314 HE1 -0.03 0.04 -0.02 -0.04 10.20 10.14 1gwvA1 TRP 314 HE3 0.21 -0.09 0.06 -0.04 7.59 7.73 1gwvA1 TRP 314 HZ2 0.06 0.03 -0.00 -0.04 7.44 7.48 1gwvA1 TRP 314 HZ3 0.19 -0.05 0.02 -0.04 7.13 7.25 1gwvA1 TRP 314 HH2 0.11 -0.00 0.01 -0.04 7.19 7.27 1gwvA1 HIS 315 H -0.51 0.48 -0.58 -0.55 8.41 7.26 1gwvA1 HIS 315 HA 0.05 0.08 0.27 -0.75 4.63 4.28 1gwvA1 HIS 315 HB2 0.14 0.00 0.03 -0.04 3.26 3.39 1gwvA1 HIS 315 HB3 0.02 0.06 0.12 -0.04 3.20 3.36 1gwvA1 HIS 315 HD2 -0.17 -0.01 -0.04 -0.04 6.97 6.70 1gwvA1 HIS 315 HE1 0.17 0.03 -0.02 -0.04 7.75 7.89 1gwvA1 ASP 316 H 0.25 0.20 0.17 -0.55 8.40 8.47 1gwvA1 ASP 316 HA 0.21 0.08 0.46 -0.75 4.63 4.63 1gwvA1 ASP 316 HB2 0.03 0.07 0.05 -0.04 2.71 2.82 1gwvA1 ASP 316 HB3 0.07 0.04 0.12 -0.04 2.70 2.88 1gwvA1 GLU 317 H 0.22 0.37 -0.11 -0.55 8.60 8.53 1gwvA1 GLU 317 HA 0.06 0.10 0.42 -0.75 4.29 4.12 1gwvA1 GLU 317 HB2 0.20 -0.05 0.15 -0.04 2.09 2.34 1gwvA1 GLU 317 HB3 0.27 0.09 0.08 -0.04 1.99 2.38 1gwvA1 GLU 317 HG2 -0.05 0.08 -0.08 -0.04 2.34 2.25 1gwvA1 GLU 317 HG3 0.05 -0.00 0.08 -0.04 2.34 2.42 1gwvA1 SER 318 H 0.15 0.18 -0.52 -0.55 8.46 7.72 1gwvA1 SER 318 HA 0.12 0.12 0.35 -0.75 4.49 4.32 1gwvA1 SER 318 HB2 -0.13 0.18 -0.02 -0.04 3.95 3.94 1gwvA1 SER 318 HB3 -0.08 0.01 -0.03 -0.04 3.93 3.79 1gwvA1 HIS 319 H 0.01 0.29 -0.24 -0.55 8.41 7.93 1gwvA1 HIS 319 HA -0.02 0.08 0.44 -0.75 4.63 4.38 1gwvA1 HIS 319 HB2 -0.04 0.03 0.17 -0.04 3.26 3.38 1gwvA1 HIS 319 HB3 -0.06 0.05 0.05 -0.04 3.20 3.20 1gwvA1 HIS 319 HD2 0.00 -0.01 -0.23 -0.04 6.97 6.69 1gwvA1 HIS 319 HE1 -0.04 0.00 -0.13 -0.04 7.75 7.53 1gwvA1 LEU 320 H 0.01 0.69 -0.10 -0.55 8.37 8.42 1gwvA1 LEU 320 HA -0.25 0.03 0.36 -0.75 4.35 3.73 1gwvA1 LEU 320 HB2 -0.23 0.01 0.10 -0.04 1.64 1.47 1gwvA1 LEU 320 HB3 -0.05 0.04 0.15 -0.04 1.64 1.73 1gwvA1 LEU 320 HG -0.12 -0.02 -0.26 -0.04 1.64 1.21 1gwvA1 LEU 320 HD13 -0.90 -0.00 0.01 -0.04 0.93 -0.01 1gwvA1 LEU 320 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1gwvA1 ASN 321 H 0.02 0.59 -0.23 -0.55 8.53 8.36 1gwvA1 ASN 321 HA 0.29 -0.01 0.44 -0.75 4.76 4.72 1gwvA1 ASN 321 HB2 0.04 0.07 0.17 -0.04 2.88 3.13 1gwvA1 ASN 321 HB3 -0.05 0.02 -0.01 -0.04 2.79 2.71 1gwvA1 ASN 321 HD21 -0.77 0.30 0.10 -0.04 7.03 6.61 1gwvA1 ASN 321 HD22 -0.18 0.10 -0.06 -0.04 7.74 7.56 1gwvA1 LYS 322 H -0.04 0.36 -0.24 -0.55 8.42 7.95 1gwvA1 LYS 322 HA -0.14 0.06 0.44 -0.75 4.32 3.92 1gwvA1 LYS 322 HB2 -0.09 0.21 0.21 -0.04 1.87 2.16 1gwvA1 LYS 322 HB3 -0.01 0.01 0.24 -0.04 1.79 2.00 1gwvA1 LYS 322 HG2 -0.01 0.26 0.12 -0.04 1.46 1.79 1gwvA1 LYS 322 HG3 -0.02 -0.10 -0.15 -0.04 1.46 1.14 1gwvA1 LYS 322 HD2 -0.10 -0.17 0.11 -0.04 1.69 1.49 1gwvA1 LYS 322 HD3 -0.12 0.22 -0.08 -0.04 1.68 1.65 1gwvA1 LYS 322 HE2 -0.04 -0.12 -0.00 -0.04 2.99 2.78 1gwvA1 LYS 322 HE3 -0.06 -0.07 0.03 -0.04 2.99 2.84 1gwvA1 TYR 323 H 0.03 0.59 -0.10 -0.55 8.29 8.26 1gwvA1 TYR 323 HA -0.11 0.02 0.39 -0.75 4.56 4.10 1gwvA1 TYR 323 HB2 -0.19 -0.03 0.05 -0.04 3.06 2.85 1gwvA1 TYR 323 HB3 -0.40 0.08 0.18 -0.04 2.98 2.79 1gwvA1 TYR 323 HD2 -0.51 0.00 -0.13 -0.04 7.15 6.47 1gwvA1 TYR 323 HE2 -0.11 0.02 -0.09 -0.04 6.85 6.63 1gwvA1 PHE 324 H -0.01 0.67 -0.02 -0.55 8.34 8.43 1gwvA1 PHE 324 HA -0.16 0.21 0.27 -0.75 4.62 4.18 1gwvA1 PHE 324 HB2 -0.08 0.03 0.07 -0.04 3.15 3.13 1gwvA1 PHE 324 HB3 -0.33 -0.07 0.00 -0.04 3.06 2.62 1gwvA1 PHE 324 HD2 -0.22 0.11 -0.06 -0.04 7.28 7.07 1gwvA1 PHE 324 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.25 1gwvA1 PHE 324 HZ -0.01 0.05 -0.06 -0.04 7.32 7.26 1gwvA1 LEU 325 H -0.01 0.30 -0.88 -0.55 8.37 7.23 1gwvA1 LEU 325 HA 0.02 -0.05 0.52 -0.75 4.35 4.09 1gwvA1 LEU 325 HB2 -0.07 0.02 0.12 -0.04 1.64 1.68 1gwvA1 LEU 325 HB3 -0.10 0.28 0.19 -0.04 1.64 1.97 1gwvA1 LEU 325 HG -0.08 0.02 -0.22 -0.04 1.64 1.32 1gwvA1 LEU 325 HD13 -0.01 -0.05 0.05 -0.04 0.93 0.88 1gwvA1 LEU 325 HD23 -0.14 0.00 -0.02 -0.04 0.89 0.69 1gwvA1 LEU 326 H -0.18 0.39 0.03 -0.55 8.37 8.06 1gwvA1 LEU 326 HA -0.15 0.03 0.48 -0.75 4.35 3.95 1gwvA1 LEU 326 HB2 -0.28 0.04 0.07 -0.04 1.64 1.43 1gwvA1 LEU 326 HB3 -0.15 -0.07 0.07 -0.04 1.64 1.45 1gwvA1 LEU 326 HG -0.13 0.24 0.16 -0.04 1.64 1.87 1gwvA1 LEU 326 HD13 -0.10 -0.03 -0.02 -0.04 0.93 0.74 1gwvA1 LEU 326 HD23 -0.08 -0.02 -0.00 -0.04 0.89 0.75 1gwvA1 ASN 327 H -0.37 0.57 -0.19 -0.55 8.53 8.00 1gwvA1 ASN 327 HA -0.22 0.13 0.82 -0.75 4.76 4.73 1gwvA1 ASN 327 HB2 -0.64 -0.02 0.08 -0.04 2.88 2.26 1gwvA1 ASN 327 HB3 -0.19 -0.03 0.01 -0.04 2.79 2.55 1gwvA1 ASN 327 HD21 -0.19 -0.05 -0.12 -0.04 7.03 6.64 1gwvA1 ASN 327 HD22 -0.17 0.04 -0.08 -0.04 7.74 7.50 1gwvA1 LYS 328 H -0.35 0.13 -0.17 -0.55 8.42 7.47 1gwvA1 LYS 328 HA -0.35 0.23 0.34 -0.75 4.32 3.79 1gwvA1 LYS 328 HB2 -0.84 -0.04 -0.01 -0.04 1.87 0.94 1gwvA1 LYS 328 HB3 -2.15 -0.02 0.04 -0.04 1.79 -0.39 1gwvA1 LYS 328 HG2 -0.58 0.01 0.03 -0.04 1.46 0.88 1gwvA1 LYS 328 HG3 -1.21 -0.08 0.02 -0.04 1.46 0.15 1gwvA1 LYS 328 HD2 -1.83 -0.12 0.05 -0.04 1.69 -0.26 1gwvA1 LYS 328 HD3 -0.57 0.22 0.02 -0.04 1.68 1.30 1gwvA1 LYS 328 HE2 -0.33 0.05 0.03 -0.04 2.99 2.70 1gwvA1 LYS 328 HE3 -0.41 -0.12 0.01 -0.04 2.99 2.43 1gwvA1 PRO 329 HA 0.03 0.05 0.52 -0.51 4.44 4.53 1gwvA1 PRO 329 HB2 -0.21 0.11 0.03 -0.04 2.28 2.17 1gwvA1 PRO 329 HB3 -0.91 -0.01 -0.02 -0.04 2.02 1.03 1gwvA1 PRO 329 HG2 0.26 -0.01 -0.07 -0.04 2.03 2.16 1gwvA1 PRO 329 HG3 -0.43 -0.05 -0.02 -0.04 2.03 1.49 1gwvA1 PRO 329 HD2 0.17 0.03 0.19 -0.04 3.68 4.03 1gwvA1 PRO 329 HD3 -0.29 0.18 0.16 -0.04 3.65 3.66 1gwvA1 THR 330 H 0.09 0.27 0.33 -0.55 8.28 8.41 1gwvA1 THR 330 HA 0.22 0.17 0.63 -0.75 4.39 4.65 1gwvA1 THR 330 HB 0.12 0.02 0.21 -0.04 4.32 4.63 1gwvA1 THR 330 HG23 0.11 0.02 0.08 -0.04 1.22 1.38 1gwvA1 LYS 331 H 0.04 0.23 -0.10 -0.55 8.42 8.03 1gwvA1 LYS 331 HA -0.01 0.23 0.49 -0.75 4.32 4.27 1gwvA1 LYS 331 HB2 0.02 0.11 -0.10 -0.04 1.87 1.86 1gwvA1 LYS 331 HB3 -0.01 -0.10 -0.17 -0.04 1.79 1.46 1gwvA1 LYS 331 HG2 -0.08 -0.09 -0.44 -0.04 1.46 0.81 1gwvA1 LYS 331 HG3 -0.05 0.05 -0.01 -0.04 1.46 1.40 1gwvA1 LYS 331 HD2 -0.10 0.05 -0.45 -0.04 1.69 1.15 1gwvA1 LYS 331 HD3 -0.14 -0.01 -0.10 -0.04 1.68 1.39 1gwvA1 LYS 331 HE2 0.18 -0.09 -0.04 -0.04 2.99 3.00 1gwvA1 LYS 331 HE3 0.02 -0.06 -0.09 -0.04 2.99 2.81 1gwvA1 ILE 332 H -0.09 0.69 0.27 -0.55 8.25 8.57 1gwvA1 ILE 332 HA -0.07 0.22 1.01 -0.75 4.18 4.59 1gwvA1 ILE 332 HB -0.15 0.01 -0.04 -0.04 1.89 1.67 1gwvA1 ILE 332 HG12 0.03 -0.01 -0.17 -0.04 1.49 1.29 1gwvA1 ILE 332 HG13 0.03 -0.02 -0.50 -0.04 1.21 0.68 1gwvA1 ILE 332 HG23 -0.15 -0.00 -0.24 -0.04 0.93 0.50 1gwvA1 ILE 332 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.70 1gwvA1 LEU 333 H -0.08 0.59 0.36 -0.55 8.37 8.69 1gwvA1 LEU 333 HA -0.33 0.13 0.86 -0.75 4.35 4.25 1gwvA1 LEU 333 HB2 -0.09 -0.09 0.08 -0.04 1.64 1.50 1gwvA1 LEU 333 HB3 -0.49 -0.01 0.05 -0.04 1.64 1.16 1gwvA1 LEU 333 HG -0.08 0.07 -0.14 -0.04 1.64 1.45 1gwvA1 LEU 333 HD13 -0.04 -0.00 -0.17 -0.04 0.93 0.68 1gwvA1 LEU 333 HD23 -0.55 0.02 -0.14 -0.04 0.89 0.18 1gwvA1 SER 334 H -0.36 0.44 0.21 -0.55 8.46 8.20 1gwvA1 SER 334 HA -0.67 0.17 0.49 -0.75 4.49 3.73 1gwvA1 SER 334 HB2 -3.12 0.05 0.11 -0.04 3.95 0.95 1gwvA1 SER 334 HB3 -1.84 0.20 -0.04 -0.04 3.93 2.21 1gwvA1 PRO 335 HA 0.08 0.23 0.35 -0.51 4.44 4.58 1gwvA1 PRO 335 HB2 -0.28 0.00 -0.05 -0.04 2.28 1.92 1gwvA1 PRO 335 HB3 0.30 -0.01 0.09 -0.04 2.02 2.36 1gwvA1 PRO 335 HG2 -1.24 0.05 0.02 -0.04 2.03 0.82 1gwvA1 PRO 335 HG3 -0.09 0.12 -0.06 -0.04 2.03 1.96 1gwvA1 PRO 335 HD2 -1.25 0.11 0.15 -0.04 3.68 2.65 1gwvA1 PRO 335 HD3 -0.54 0.18 0.19 -0.04 3.65 3.43 1gwvA1 GLU 336 H -0.43 0.09 -0.59 -0.55 8.60 7.13 1gwvA1 GLU 336 HA -0.25 0.05 0.34 -0.75 4.29 3.69 1gwvA1 GLU 336 HB2 -0.24 0.04 0.00 -0.04 2.09 1.85 1gwvA1 GLU 336 HB3 -0.26 0.16 -0.01 -0.04 1.99 1.84 1gwvA1 GLU 336 HG2 -0.23 -0.07 -0.01 -0.04 2.34 1.99 1gwvA1 GLU 336 HG3 -0.29 0.02 0.00 -0.04 2.34 2.04 1gwvA1 TYR 337 H 0.06 0.63 -0.40 -0.55 8.29 8.03 1gwvA1 TYR 337 HA -0.02 0.06 0.75 -0.75 4.56 4.60 1gwvA1 TYR 337 HB2 -0.12 0.16 -0.02 -0.04 3.06 3.04 1gwvA1 TYR 337 HB3 -0.03 -0.00 0.04 -0.04 2.98 2.95 1gwvA1 TYR 337 HD2 -0.89 -0.01 -0.01 -0.04 7.15 6.19 1gwvA1 TYR 337 HE2 -0.49 -0.03 -0.10 -0.04 6.85 6.19 1gwvA1 CYS 338 H 0.19 0.40 -0.52 -0.55 8.50 8.02 1gwvA1 CYS 338 HA 0.25 0.06 0.22 -0.75 4.58 4.35 1gwvA1 CYS 338 HB2 0.23 0.16 -0.29 -0.04 2.97 3.03 1gwvA1 CYS 338 HB3 0.38 -0.04 0.01 -0.04 2.97 3.27 1gwvA1 TRP 339 H 0.25 0.77 0.29 -0.55 7.97 8.73 1gwvA1 TRP 339 HA -0.17 0.12 0.94 -0.75 4.62 4.75 1gwvA1 TRP 339 HB2 -0.22 0.10 0.09 -0.04 3.23 3.16 1gwvA1 TRP 339 HB3 -0.40 -0.01 0.11 -0.04 3.23 2.89 1gwvA1 TRP 339 HD1 -1.12 -0.06 -0.19 -0.04 7.22 5.81 1gwvA1 TRP 339 HE1 -0.14 0.49 0.07 -0.04 10.20 10.58 1gwvA1 TRP 339 HE3 -0.22 0.10 -0.00 -0.04 7.59 7.43 1gwvA1 TRP 339 HZ2 -0.21 0.05 -0.18 -0.04 7.44 7.06 1gwvA1 TRP 339 HZ3 -0.15 0.04 0.06 -0.04 7.13 7.03 1gwvA1 TRP 339 HH2 -0.11 0.01 -0.02 -0.04 7.19 7.03 1gwvA1 ASP 340 H -2.13 0.25 0.17 -0.55 8.40 6.14 1gwvA1 ASP 340 HA -0.87 0.10 0.99 -0.75 4.63 4.09 1gwvA1 ASP 340 HB2 -3.26 0.03 0.05 -0.04 2.71 -0.51 1gwvA1 ASP 340 HB3 -1.64 0.03 0.20 -0.04 2.70 1.25 1gwvA1 TYR 341 H -0.27 0.25 0.09 -0.55 8.29 7.80 1gwvA1 TYR 341 HA 0.03 0.29 0.45 -0.75 4.56 4.57 1gwvA1 TYR 341 HB2 0.02 -0.00 0.09 -0.04 3.06 3.13 1gwvA1 TYR 341 HB3 0.05 0.04 0.03 -0.04 2.98 3.05 1gwvA1 TYR 341 HD2 0.18 0.07 -0.01 -0.04 7.15 7.35 1gwvA1 TYR 341 HE2 0.10 0.04 -0.06 -0.04 6.85 6.88 1gwvA1 HIS 342 H -0.05 0.02 -0.38 -0.55 8.41 7.46 1gwvA1 HIS 342 HA 0.01 0.09 0.36 -0.75 4.63 4.33 1gwvA1 HIS 342 HB2 0.02 -0.04 0.06 -0.04 3.26 3.27 1gwvA1 HIS 342 HB3 0.03 -0.02 -0.03 -0.04 3.20 3.14 1gwvA1 HIS 342 HD2 0.45 -0.02 -0.09 -0.04 6.97 7.27 1gwvA1 HIS 342 HE1 0.05 0.01 0.02 -0.04 7.75 7.78 1gwvA1 ILE 343 H -0.50 0.44 -0.38 -0.55 8.25 7.26 1gwvA1 ILE 343 HA -0.59 0.04 0.49 -0.75 4.18 3.36 1gwvA1 ILE 343 HB -0.79 0.16 0.05 -0.04 1.89 1.27 1gwvA1 ILE 343 HG12 -2.75 -0.01 0.00 -0.04 1.49 -1.31 1gwvA1 ILE 343 HG13 -1.48 -0.10 0.02 -0.04 1.21 -0.39 1gwvA1 ILE 343 HG23 -0.40 -0.02 -0.04 -0.04 0.93 0.44 1gwvA1 ILE 343 HD13 -2.11 -0.03 -0.06 -0.04 0.88 -1.36 1gwvA1 GLY 344 H -0.02 0.44 -0.21 -0.55 8.43 8.09 1gwvA1 GLY 344 HA2 0.07 0.04 0.28 -0.51 4.01 3.90 1gwvA1 GLY 344 HA3 0.02 0.10 0.77 -0.51 4.01 4.39 1gwvA1 LEU 345 H 0.08 0.16 -0.04 -0.55 8.37 8.02 1gwvA1 LEU 345 HA 0.15 0.14 0.74 -0.75 4.35 4.62 1gwvA1 LEU 345 HB2 0.21 -0.03 -0.19 -0.04 1.64 1.59 1gwvA1 LEU 345 HB3 0.05 -0.03 0.14 -0.04 1.64 1.76 1gwvA1 LEU 345 HG -0.10 0.16 -0.06 -0.04 1.64 1.61 1gwvA1 LEU 345 HD13 -0.30 -0.03 -0.00 -0.04 0.93 0.56 1gwvA1 LEU 345 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.87 1gwvA1 PRO 346 HA -0.01 0.08 0.47 -0.51 4.44 4.48 1gwvA1 PRO 346 HB2 0.03 -0.06 0.03 -0.04 2.28 2.23 1gwvA1 PRO 346 HB3 0.04 0.09 0.07 -0.04 2.02 2.18 1gwvA1 PRO 346 HG2 -0.12 -0.09 -0.02 -0.04 2.03 1.76 1gwvA1 PRO 346 HG3 0.24 0.09 -0.02 -0.04 2.03 2.30 1gwvA1 PRO 346 HD2 0.17 0.15 -0.04 -0.04 3.68 3.92 1gwvA1 PRO 346 HD3 0.23 0.19 -0.24 -0.04 3.65 3.78 1gwvA1 ALA 347 H -0.02 0.12 0.14 -0.55 8.40 8.09 1gwvA1 ALA 347 HA -0.04 0.13 0.30 -0.75 4.34 3.98 1gwvA1 ALA 347 HB3 -0.03 0.00 0.07 -0.04 1.41 1.42 1gwvA1 ASP 348 H -0.00 -0.00 -0.32 -0.55 8.40 7.53 1gwvA1 ASP 348 HA -0.04 0.09 0.33 -0.75 4.63 4.25 1gwvA1 ASP 348 HB2 0.17 -0.04 -0.02 -0.04 2.71 2.78 1gwvA1 ASP 348 HB3 0.23 -0.02 -0.09 -0.04 2.70 2.78 1gwvA1 ILE 349 H -0.22 0.38 -0.34 -0.55 8.25 7.52 1gwvA1 ILE 349 HA -0.19 -0.02 0.66 -0.75 4.18 3.87 1gwvA1 ILE 349 HB -0.73 0.10 0.06 -0.04 1.89 1.28 1gwvA1 ILE 349 HG12 -0.76 -0.00 -0.07 -0.04 1.49 0.61 1gwvA1 ILE 349 HG13 -2.96 0.01 -0.08 -0.04 1.21 -1.86 1gwvA1 ILE 349 HG23 -0.82 -0.04 -0.19 -0.04 0.93 -0.16 1gwvA1 ILE 349 HD13 -0.53 -0.01 -0.28 -0.04 0.88 0.02 1gwvA1 LYS 350 H -0.03 0.11 0.15 -0.55 8.42 8.10 1gwvA1 LYS 350 HA -0.06 0.22 0.56 -0.75 4.32 4.29 1gwvA1 LYS 350 HB2 0.02 -0.12 0.12 -0.04 1.87 1.85 1gwvA1 LYS 350 HB3 -0.01 -0.00 -0.01 -0.04 1.79 1.72 1gwvA1 LYS 350 HG2 0.01 0.12 -0.05 -0.04 1.46 1.49 1gwvA1 LYS 350 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1gwvA1 LYS 350 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 1gwvA1 LYS 350 HD3 -0.04 0.09 -0.10 -0.04 1.68 1.59 1gwvA1 LYS 350 HE2 -0.04 0.13 -0.03 -0.04 2.99 3.01 1gwvA1 LYS 350 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1gwvA1 LEU 351 H -0.08 0.04 -0.05 -0.55 8.37 7.73 1gwvA1 LEU 351 HA -0.05 0.19 0.71 -0.75 4.35 4.44 1gwvA1 LEU 351 HB2 -0.02 0.07 -0.15 -0.04 1.64 1.50 1gwvA1 LEU 351 HB3 -0.03 -0.11 0.10 -0.04 1.64 1.56 1gwvA1 LEU 351 HG -0.04 0.05 -0.24 -0.04 1.64 1.37 1gwvA1 LEU 351 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 1gwvA1 LEU 351 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1gwvA1 VAL 352 H -0.06 0.18 -0.04 -0.55 8.24 7.76 1gwvA1 VAL 352 HA -0.16 0.10 0.49 -0.75 4.13 3.81 1gwvA1 VAL 352 HB 0.10 0.03 0.03 -0.04 2.12 2.23 1gwvA1 VAL 352 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.63 1gwvA1 VAL 352 HG23 -0.20 0.00 -0.04 -0.04 0.95 0.67 1gwvA1 LYS 353 H -0.16 0.76 0.43 -0.55 8.42 8.90 1gwvA1 LYS 353 HA -0.07 0.11 0.80 -0.75 4.32 4.41 1gwvA1 LYS 353 HB2 -0.36 -0.02 0.10 -0.04 1.87 1.54 1gwvA1 LYS 353 HB3 0.02 0.04 -0.07 -0.04 1.79 1.74 1gwvA1 LYS 353 HG2 -0.45 0.19 -0.04 -0.04 1.46 1.11 1gwvA1 LYS 353 HG3 -0.24 -0.00 -0.26 -0.04 1.46 0.92 1gwvA1 LYS 353 HD2 -0.55 0.17 -0.01 -0.04 1.69 1.26 1gwvA1 LYS 353 HD3 -2.06 -0.11 -0.20 -0.04 1.68 -0.73 1gwvA1 LYS 353 HE2 -0.39 -0.18 -0.06 -0.04 2.99 2.31 1gwvA1 LYS 353 HE3 -0.51 -0.03 -0.06 -0.04 2.99 2.35 1gwvA1 MET 354 H 0.01 0.22 0.08 -0.55 8.47 8.23 1gwvA1 MET 354 HA -0.04 0.23 0.72 -0.75 4.52 4.68 1gwvA1 MET 354 HB2 -0.11 0.07 -0.24 -0.04 2.15 1.83 1gwvA1 MET 354 HB3 0.09 0.15 -0.35 -0.04 2.03 1.88 1gwvA1 MET 354 HG2 -0.09 -0.01 -0.17 -0.04 2.63 2.32 1gwvA1 MET 354 HG3 -0.05 0.00 -0.26 -0.04 2.56 2.21 1gwvA1 MET 354 HE3 -0.79 0.01 -0.13 -0.04 2.10 1.15 1gwvA1 SER 355 H 0.06 0.60 0.24 -0.55 8.46 8.81 1gwvA1 SER 355 HA 0.13 0.34 1.07 -0.75 4.49 5.27 1gwvA1 SER 355 HB2 0.08 -0.04 0.08 -0.04 3.95 4.03 1gwvA1 SER 355 HB3 -0.00 -0.03 -0.11 -0.04 3.93 3.74 1gwvA1 TRP 356 H 0.31 0.45 0.34 -0.55 7.97 8.52 1gwvA1 TRP 356 HA -0.01 0.10 0.57 -0.75 4.62 4.53 1gwvA1 TRP 356 HB2 -0.02 -0.15 0.11 -0.04 3.23 3.13 1gwvA1 TRP 356 HB3 0.00 0.13 0.04 -0.04 3.23 3.36 1gwvA1 TRP 356 HD1 0.00 0.02 -0.33 -0.04 7.22 6.87 1gwvA1 TRP 356 HE1 0.12 0.26 -0.25 -0.04 10.20 10.29 1gwvA1 TRP 356 HE3 0.04 0.06 0.00 -0.04 7.59 7.65 1gwvA1 TRP 356 HZ2 -0.14 -0.14 0.06 -0.04 7.44 7.18 1gwvA1 TRP 356 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.10 1gwvA1 TRP 356 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.12 1gwvA1 GLN 357 H 0.05 0.53 0.29 -0.55 8.47 8.79 1gwvA1 GLN 357 HA 0.12 0.09 0.59 -0.75 4.36 4.41 1gwvA1 GLN 357 HB2 -0.27 0.02 -0.02 -0.04 2.15 1.84 1gwvA1 GLN 357 HB3 0.05 0.05 -0.04 -0.04 2.02 2.04 1gwvA1 GLN 357 HG2 0.03 -0.04 -0.37 -0.04 2.40 1.98 1gwvA1 GLN 357 HG3 -0.14 -0.04 -0.23 -0.04 2.39 1.94 1gwvA1 GLN 357 HE21 0.19 -0.00 -0.04 -0.04 6.97 7.08 1gwvA1 GLN 357 HE22 0.22 0.05 -0.10 -0.04 7.69 7.81 1gwvA1 THR 358 H 0.11 0.13 0.10 -0.55 8.28 8.07 1gwvA1 THR 358 HA 0.05 -0.00 0.43 -0.75 4.39 4.11 1gwvA1 THR 358 HB 0.06 0.00 0.06 -0.04 4.32 4.40 1gwvA1 THR 358 HG23 -0.03 0.05 -0.05 -0.04 1.22 1.15 1gwvA1 LYS 359 H -0.08 0.08 0.18 -0.55 8.42 8.04 1gwvA1 LYS 359 HA -0.21 0.05 0.43 -0.75 4.32 3.83 1gwvA1 LYS 359 HB2 -0.39 0.02 0.14 -0.04 1.87 1.60 1gwvA1 LYS 359 HB3 -1.10 -0.10 0.09 -0.04 1.79 0.63 1gwvA1 LYS 359 HG2 -0.07 0.02 0.13 -0.04 1.46 1.50 1gwvA1 LYS 359 HG3 -0.23 0.01 0.06 -0.04 1.46 1.26 1gwvA1 LYS 359 HD2 -0.14 -0.07 0.04 -0.04 1.69 1.48 1gwvA1 LYS 359 HD3 -0.07 0.14 -0.03 -0.04 1.68 1.68 1gwvA1 LYS 359 HE2 0.26 0.02 0.03 -0.04 2.99 3.26 1gwvA1 LYS 359 HE3 0.12 -0.03 0.03 -0.04 2.99 3.07 1gwvA1 GLU 360 H -0.18 0.14 0.07 -0.55 8.60 8.09 1gwvA1 GLU 360 HA -0.12 0.21 0.75 -0.75 4.29 4.37 1gwvA1 GLU 360 HB2 -0.22 -0.01 0.12 -0.04 2.09 1.94 1gwvA1 GLU 360 HB3 -0.17 -0.06 0.19 -0.04 1.99 1.91 1gwvA1 GLU 360 HG2 -0.01 0.04 -0.10 -0.04 2.34 2.23 1gwvA1 GLU 360 HG3 0.01 0.22 -0.49 -0.04 2.34 2.04 1gwvA1 TYR 361 H -0.30 0.21 -0.07 -0.55 8.29 7.58 1gwvA1 TYR 361 HA -0.18 0.01 0.35 -0.75 4.56 4.00 1gwvA1 TYR 361 HB2 -0.09 0.04 0.06 -0.04 3.06 3.03 1gwvA1 TYR 361 HB3 -0.16 0.07 0.00 -0.04 2.98 2.85 1gwvA1 TYR 361 HD2 -0.13 0.01 -0.01 -0.04 7.15 6.97 1gwvA1 TYR 361 HE2 -0.06 0.04 0.01 -0.04 6.85 6.79 1gwvA1 ASN 362 H 0.02 0.07 -0.25 -0.55 8.53 7.82 1gwvA1 ASN 362 HA 0.03 0.11 0.37 -0.75 4.76 4.51 1gwvA1 ASN 362 HB2 0.02 -0.02 0.06 -0.04 2.88 2.90 1gwvA1 ASN 362 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.73 1gwvA1 ASN 362 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 1gwvA1 ASN 362 HD22 0.01 -0.02 -0.11 -0.04 7.74 7.57 1gwvA1 VAL 363 H -0.06 0.17 -0.23 -0.55 8.24 7.57 1gwvA1 VAL 363 HA -0.01 0.20 0.78 -0.75 4.13 4.35 1gwvA1 VAL 363 HB -0.23 0.01 0.13 -0.04 2.12 1.99 1gwvA1 VAL 363 HG13 0.10 -0.01 -0.10 -0.04 0.97 0.92 1gwvA1 VAL 363 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.90 1gwvA1 VAL 364 H -0.18 0.41 0.10 -0.55 8.24 8.02 1gwvA1 VAL 364 HA -0.07 0.08 0.58 -0.75 4.13 3.96 1gwvA1 VAL 364 HB -0.49 -0.10 0.03 -0.04 2.12 1.52 1gwvA1 VAL 364 HG13 -0.65 0.01 -0.12 -0.04 0.97 0.16 1gwvA1 VAL 364 HG23 -0.24 0.08 -0.18 -0.04 0.95 0.57 1gwvA1 ARG 365 H -0.01 0.53 -0.16 -0.55 8.46 8.27 1gwvA1 ARG 365 HA 0.11 0.09 1.01 -0.75 4.34 4.79 1gwvA1 ARG 365 HB2 -0.14 0.25 0.14 -0.04 1.90 2.11 1gwvA1 ARG 365 HB3 -0.14 -0.15 0.12 -0.04 1.80 1.59 1gwvA1 ARG 365 HG2 -0.19 0.00 -0.02 -0.04 1.67 1.42 1gwvA1 ARG 365 HG3 -0.13 -0.07 -0.18 -0.04 1.67 1.25 1gwvA1 ARG 365 HD2 -1.06 0.01 0.02 -0.04 3.22 2.15 1gwvA1 ARG 365 HD3 -2.26 -0.03 0.02 -0.04 3.22 0.90 1gwvA1 ASN 366 H 0.16 0.04 0.17 -0.55 8.53 8.35 1gwvA1 ASN 366 HA 0.07 0.34 1.00 -0.75 4.76 5.41 1gwvA1 ASN 366 HB2 0.08 -0.01 0.10 -0.04 2.88 3.01 1gwvA1 ASN 366 HB3 0.06 0.03 0.21 -0.04 2.79 3.05 1gwvA1 ASN 366 HD21 0.07 -0.03 -0.03 -0.04 7.03 7.00 1gwvA1 ASN 366 HD22 0.07 0.02 0.02 -0.04 7.74 7.81 1gwvA1 ASN 367 H 0.22 0.10 0.02 -0.55 8.53 8.33 1gwvA1 ASN 367 HA 0.10 0.25 0.54 -0.75 4.76 4.90 1gwvA1 ASN 367 HB2 0.05 -0.08 0.17 -0.04 2.88 2.98 1gwvA1 ASN 367 HB3 0.08 0.22 -0.12 -0.04 2.79 2.93 1gwvA1 ASN 367 HD21 -0.44 -0.27 0.03 -0.04 7.03 6.31 1gwvA1 ASN 367 HD22 -0.09 0.13 -0.07 -0.04 7.74 7.67 1gwvA1 VAL 368 H 0.07 0.18 0.07 -0.55 8.24 8.01 1gwvA1 VAL 368 HA 0.06 0.10 0.19 -0.75 4.13 3.73 1gwvA1 VAL 368 HB 0.06 0.08 0.06 -0.04 2.12 2.28 1gwvA1 VAL 368 HG13 -0.06 -0.01 0.01 -0.04 0.97 0.87 1gwvA1 VAL 368 HG23 0.30 -0.02 -0.19 -0.04 0.95 1.00