============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 19 1.000 8.255 52.072 -8.518 -99.200 -91.000 TYR 41 0.840 -5.650 61.994 6.668 -99.200 -91.000 HIS 50 0.900 -12.075 51.055 7.691 -99.200 -91.000 PHE 58 1.000 14.487 51.488 6.069 -99.200 -91.000 HIS 64 0.900 13.799 49.840 -2.893 -99.200 -91.000 TYR 67 0.840 11.143 56.136 -6.287 -99.200 -91.000 TRP 68 1.040 5.204 52.025 1.094 -99.200 -91.000 TRP6 68 1.020 3.976 53.188 2.757 -99.200 -91.000 TYR 70 0.840 5.620 60.940 -5.655 -99.200 -91.000 TYR 71 0.840 4.372 56.713 -6.895 -99.200 -91.000 HIS 73 0.900 2.256 59.676 4.289 -99.200 -91.000 TYR 83 0.840 -2.418 57.503 6.706 -99.200 -91.000 TYR 86 0.840 3.555 53.386 14.071 -99.200 -91.000 PHE 96 1.000 15.125 42.831 6.928 -99.200 -91.000 PHE 106 1.000 -0.254 43.451 17.477 -99.200 -91.000 TYR 113 0.840 -5.293 56.574 17.298 -99.200 -91.000 TYR 115 0.840 -2.186 52.966 15.106 -99.200 -91.000 PHE 118 1.000 -1.962 46.526 14.587 -99.200 -91.000 PHE 120 1.000 1.248 43.090 10.130 -99.200 -91.000 HIS 131 0.900 -12.118 52.238 -6.853 -99.200 -91.000 TYR 134 0.840 -2.046 49.539 0.933 -99.200 -91.000 PHE 137 1.000 -11.096 44.500 3.165 -99.200 -91.000 HIS 142 0.900 -1.667 38.178 -1.015 -99.200 -91.000 PHE 150 1.000 5.848 36.750 -7.723 -99.200 -91.000 PHE 152 1.000 -0.219 43.725 -13.946 -99.200 -91.000 TYR 156 0.840 2.819 30.082 -3.273 -99.200 -91.000 TYR 159 0.840 3.363 35.664 -2.768 -99.200 -91.000 PHE 160 1.000 -1.558 36.736 4.332 -99.200 -91.000 PHE 171 1.000 0.204 40.400 14.799 -99.200 -91.000 PHE 177 1.000 2.304 38.591 10.889 -99.200 -91.000 TYR 181 0.840 9.657 30.758 9.317 -99.200 -91.000 TRP 182 1.040 16.651 34.243 12.967 -99.200 -91.000 TRP6 182 1.020 17.049 36.415 13.820 -99.200 -91.000 TRP 184 1.040 13.756 36.291 -0.189 -99.200 -91.000 TRP6 184 1.020 13.118 34.349 -1.385 -99.200 -91.000 TYR 192 0.840 -2.592 30.250 3.095 -99.200 -91.000 PHE 197 1.000 -1.684 24.423 10.702 -99.200 -91.000 HIS 214 0.900 9.609 44.025 -5.753 -99.200 -91.000 HIS 217 0.900 14.599 44.248 -4.245 -99.200 -91.000 PHE 230 1.000 13.088 25.184 0.764 -99.200 -91.000 HIS 235 0.900 8.199 19.833 10.895 -99.200 -91.000 TYR 250 0.840 10.436 44.727 20.886 -99.200 -91.000 TYR 258 0.840 13.095 60.697 10.579 -99.200 -91.000 TYR 261 0.840 10.049 57.839 7.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tvyA1 LEU 131 HA -0.01 -0.05 0.19 -0.75 4.35 3.73 1tvyA1 LEU 131 HB2 -0.01 -0.05 -0.08 -0.04 1.64 1.46 1tvyA1 LEU 131 HB3 -0.01 -0.00 -0.20 -0.04 1.64 1.38 1tvyA1 LEU 131 HG -0.01 -0.07 -0.02 -0.04 1.64 1.49 1tvyA1 LEU 131 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.72 1tvyA1 LEU 131 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.77 1tvyA1 THR 132 H -0.01 0.16 0.12 -0.55 8.28 8.00 1tvyA1 THR 132 HA -0.01 0.22 0.96 -0.75 4.39 4.80 1tvyA1 THR 132 HB -0.00 -0.02 0.02 -0.04 4.32 4.27 1tvyA1 THR 132 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.11 1tvyA1 ALA 133 H -0.01 0.07 0.15 -0.55 8.40 8.06 1tvyA1 ALA 133 HA -0.02 0.21 0.52 -0.75 4.34 4.29 1tvyA1 ALA 133 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.45 1tvyA1 CYS 134 H -0.02 0.33 0.05 -0.55 8.50 8.32 1tvyA1 CYS 134 HA 0.01 0.01 0.29 -0.75 4.58 4.14 1tvyA1 CYS 134 HB2 0.01 0.01 -0.00 -0.04 2.97 2.94 1tvyA1 CYS 134 HB3 0.03 0.06 -0.00 -0.04 2.97 3.02 1tvyA1 PRO 135 HA 0.01 0.03 0.40 -0.51 4.44 4.38 1tvyA1 PRO 135 HB2 0.02 0.03 0.01 -0.04 2.28 2.29 1tvyA1 PRO 135 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1tvyA1 PRO 135 HG2 0.02 0.02 -0.21 -0.04 2.03 1.82 1tvyA1 PRO 135 HG3 0.02 0.01 0.06 -0.04 2.03 2.07 1tvyA1 PRO 135 HD2 0.02 0.05 0.14 -0.04 3.68 3.85 1tvyA1 PRO 135 HD3 0.01 0.11 0.13 -0.04 3.65 3.86 1tvyA1 GLU 136 H 0.02 0.06 0.13 -0.55 8.60 8.27 1tvyA1 GLU 136 HA 0.05 0.13 0.42 -0.75 4.29 4.14 1tvyA1 GLU 136 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 1tvyA1 GLU 136 HB3 0.04 -0.06 0.11 -0.04 1.99 2.03 1tvyA1 GLU 136 HG2 0.05 -0.01 -0.16 -0.04 2.34 2.18 1tvyA1 GLU 136 HG3 0.05 0.04 0.06 -0.04 2.34 2.45 1tvyA1 GLU 137 H 0.03 0.06 -0.13 -0.55 8.60 8.01 1tvyA1 GLU 137 HA 0.03 0.19 0.86 -0.75 4.29 4.61 1tvyA1 GLU 137 HB2 0.04 -0.11 0.03 -0.04 2.09 2.01 1tvyA1 GLU 137 HB3 0.02 0.08 -0.08 -0.04 1.99 1.97 1tvyA1 GLU 137 HG2 0.05 0.07 0.06 -0.04 2.34 2.48 1tvyA1 GLU 137 HG3 0.07 -0.05 -0.05 -0.04 2.34 2.27 1tvyA1 SER 138 H -0.01 0.17 0.04 -0.55 8.46 8.11 1tvyA1 SER 138 HA 0.01 0.12 0.36 -0.75 4.49 4.23 1tvyA1 SER 138 HB2 0.00 0.14 0.02 -0.04 3.95 4.07 1tvyA1 SER 138 HB3 -0.05 -0.08 0.13 -0.04 3.93 3.89 1tvyA1 PRO 139 HA -0.00 0.14 0.63 -0.51 4.44 4.70 1tvyA1 PRO 139 HB2 0.00 0.00 0.12 -0.04 2.28 2.36 1tvyA1 PRO 139 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 1tvyA1 PRO 139 HG2 0.01 0.03 0.02 -0.04 2.03 2.04 1tvyA1 PRO 139 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 1tvyA1 PRO 139 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 1tvyA1 PRO 139 HD3 0.01 0.21 0.20 -0.04 3.65 4.02 1tvyA1 LEU 140 H -0.02 0.10 -0.30 -0.55 8.37 7.60 1tvyA1 LEU 140 HA -0.02 0.18 0.72 -0.75 4.35 4.48 1tvyA1 LEU 140 HB2 -0.03 0.16 0.07 -0.04 1.64 1.81 1tvyA1 LEU 140 HB3 -0.02 -0.03 0.11 -0.04 1.64 1.66 1tvyA1 LEU 140 HG 0.00 -0.01 -0.05 -0.04 1.64 1.53 1tvyA1 LEU 140 HD13 0.01 -0.01 0.05 -0.04 0.93 0.93 1tvyA1 LEU 140 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 1tvyA1 LEU 141 H -0.08 0.14 -0.30 -0.55 8.37 7.59 1tvyA1 LEU 141 HA -0.10 0.01 0.32 -0.75 4.35 3.84 1tvyA1 LEU 141 HB2 -0.24 0.11 -0.01 -0.04 1.64 1.46 1tvyA1 LEU 141 HB3 -0.36 -0.17 -0.17 -0.04 1.64 0.90 1tvyA1 LEU 141 HG -0.36 -0.01 -0.29 -0.04 1.64 0.94 1tvyA1 LEU 141 HD13 -0.12 -0.01 -0.13 -0.04 0.93 0.63 1tvyA1 LEU 141 HD23 -0.50 0.05 -0.01 -0.04 0.89 0.39 1tvyA1 VAL 142 H -0.04 0.07 0.13 -0.55 8.24 7.85 1tvyA1 VAL 142 HA 0.02 0.27 0.94 -0.75 4.13 4.60 1tvyA1 VAL 142 HB -0.00 -0.01 0.10 -0.04 2.12 2.17 1tvyA1 VAL 142 HG13 -0.02 0.04 -0.07 -0.04 0.97 0.88 1tvyA1 VAL 142 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 1tvyA1 GLY 143 H 0.08 -0.05 -0.06 -0.55 8.43 7.86 1tvyA1 GLY 143 HA2 0.31 -0.10 0.26 -0.51 4.01 3.97 1tvyA1 GLY 143 HA3 0.08 0.18 0.54 -0.51 4.01 4.30 1tvyA1 PRO 144 HA -0.03 0.31 0.72 -0.51 4.44 4.93 1tvyA1 PRO 144 HB2 -0.04 0.02 -0.00 -0.04 2.28 2.22 1tvyA1 PRO 144 HB3 -0.05 -0.02 0.12 -0.04 2.02 2.03 1tvyA1 PRO 144 HG2 -0.02 0.06 0.11 -0.04 2.03 2.15 1tvyA1 PRO 144 HG3 -0.03 -0.01 0.08 -0.04 2.03 2.02 1tvyA1 PRO 144 HD2 -0.00 0.19 0.31 -0.04 3.68 4.13 1tvyA1 PRO 144 HD3 -0.04 0.03 0.17 -0.04 3.65 3.78 1tvyA1 MET 145 H -0.05 0.60 0.37 -0.55 8.47 8.85 1tvyA1 MET 145 HA -0.02 0.12 0.78 -0.75 4.52 4.64 1tvyA1 MET 145 HB2 -0.07 0.01 -0.13 -0.04 2.15 1.92 1tvyA1 MET 145 HB3 -0.03 -0.02 0.02 -0.04 2.03 1.96 1tvyA1 MET 145 HG2 -0.03 0.04 -0.27 -0.04 2.63 2.32 1tvyA1 MET 145 HG3 -0.04 0.05 -0.45 -0.04 2.56 2.09 1tvyA1 MET 145 HE3 -0.10 0.02 -0.37 -0.04 2.10 1.60 1tvyA1 LEU 146 H -0.01 0.16 0.12 -0.55 8.37 8.09 1tvyA1 LEU 146 HA -0.06 0.09 0.66 -0.75 4.35 4.28 1tvyA1 LEU 146 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 1tvyA1 LEU 146 HB3 0.01 0.00 0.10 -0.04 1.64 1.71 1tvyA1 LEU 146 HG -0.02 0.01 -0.02 -0.04 1.64 1.57 1tvyA1 LEU 146 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1tvyA1 LEU 146 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.62 1tvyA1 ILE 147 H -0.15 0.20 0.14 -0.55 8.25 7.89 1tvyA1 ILE 147 HA -0.45 0.20 0.89 -0.75 4.18 4.07 1tvyA1 ILE 147 HB -0.31 -0.07 0.07 -0.04 1.89 1.54 1tvyA1 ILE 147 HG12 -0.20 0.07 -0.26 -0.04 1.49 1.05 1tvyA1 ILE 147 HG13 -0.25 0.05 -0.27 -0.04 1.21 0.70 1tvyA1 ILE 147 HG23 -0.88 -0.01 -0.19 -0.04 0.93 -0.19 1tvyA1 ILE 147 HD13 -0.45 0.07 -0.29 -0.04 0.88 0.17 1tvyA1 GLU 148 H -0.19 0.33 0.12 -0.55 8.60 8.32 1tvyA1 GLU 148 HA -0.61 0.14 0.75 -0.75 4.29 3.83 1tvyA1 GLU 148 HB2 -0.12 -0.07 0.06 -0.04 2.09 1.91 1tvyA1 GLU 148 HB3 -0.14 0.09 -0.22 -0.04 1.99 1.68 1tvyA1 GLU 148 HG2 0.02 0.06 -0.05 -0.04 2.34 2.32 1tvyA1 GLU 148 HG3 0.00 -0.12 -0.13 -0.04 2.34 2.06 1tvyA1 PHE 149 H -0.25 0.16 0.07 -0.55 8.34 7.77 1tvyA1 PHE 149 HA -0.29 0.32 1.09 -0.75 4.62 4.99 1tvyA1 PHE 149 HB2 -0.26 -0.00 0.12 -0.04 3.15 2.96 1tvyA1 PHE 149 HB3 -0.90 0.04 0.14 -0.04 3.06 2.30 1tvyA1 PHE 149 HD2 -0.41 0.03 -0.09 -0.04 7.28 6.77 1tvyA1 PHE 149 HE2 -0.12 0.05 -0.26 -0.04 7.38 7.01 1tvyA1 PHE 149 HZ -0.16 0.05 -0.28 -0.04 7.32 6.89 1tvyA1 ASN 150 H 0.04 0.09 -0.09 -0.55 8.53 8.03 1tvyA1 ASN 150 HA 0.11 0.22 0.85 -0.75 4.76 5.18 1tvyA1 ASN 150 HB2 0.05 0.03 0.08 -0.04 2.88 2.99 1tvyA1 ASN 150 HB3 0.04 0.00 0.03 -0.04 2.79 2.82 1tvyA1 ASN 150 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.99 1tvyA1 ASN 150 HD22 0.01 0.01 -0.02 -0.04 7.74 7.71 1tvyA1 ILE 151 H 0.16 -0.02 -0.11 -0.55 8.25 7.73 1tvyA1 ILE 151 HA 0.06 0.15 0.59 -0.75 4.18 4.23 1tvyA1 ILE 151 HB -0.01 0.10 0.00 -0.04 1.89 1.95 1tvyA1 ILE 151 HG12 0.23 -0.04 0.05 -0.04 1.49 1.69 1tvyA1 ILE 151 HG13 0.12 0.00 -0.17 -0.04 1.21 1.12 1tvyA1 ILE 151 HG23 0.05 -0.04 -0.04 -0.04 0.93 0.86 1tvyA1 ILE 151 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 1tvyA1 PRO 152 HA -0.04 0.06 0.52 -0.51 4.44 4.46 1tvyA1 PRO 152 HB2 -0.04 0.01 -0.00 -0.04 2.28 2.20 1tvyA1 PRO 152 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1tvyA1 PRO 152 HG2 -0.04 0.00 0.06 -0.04 2.03 2.01 1tvyA1 PRO 152 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1tvyA1 PRO 152 HD2 -0.00 0.05 0.23 -0.04 3.68 3.91 1tvyA1 PRO 152 HD3 0.03 0.22 0.23 -0.04 3.65 4.09 1tvyA1 VAL 153 H -0.22 0.13 0.15 -0.55 8.24 7.75 1tvyA1 VAL 153 HA -0.24 0.30 1.10 -0.75 4.13 4.53 1tvyA1 VAL 153 HB -0.25 -0.03 -0.13 -0.04 2.12 1.66 1tvyA1 VAL 153 HG13 -0.59 0.05 -0.23 -0.04 0.97 0.16 1tvyA1 VAL 153 HG23 -0.41 -0.02 -0.11 -0.04 0.95 0.37 1tvyA1 ASP 154 H -0.13 0.28 0.08 -0.55 8.40 8.09 1tvyA1 ASP 154 HA -0.05 0.18 0.94 -0.75 4.63 4.94 1tvyA1 ASP 154 HB2 -0.05 0.12 -0.06 -0.04 2.71 2.68 1tvyA1 ASP 154 HB3 -0.04 -0.01 0.19 -0.04 2.70 2.81 1tvyA1 LEU 155 H -0.02 0.25 0.08 -0.55 8.37 8.13 1tvyA1 LEU 155 HA 0.04 0.13 0.34 -0.75 4.35 4.11 1tvyA1 LEU 155 HB2 0.01 0.00 0.06 -0.04 1.64 1.68 1tvyA1 LEU 155 HB3 0.05 0.05 0.04 -0.04 1.64 1.75 1tvyA1 LEU 155 HG -0.00 -0.02 0.03 -0.04 1.64 1.61 1tvyA1 LEU 155 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 1tvyA1 LEU 155 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 1tvyA1 LYS 156 H -0.00 0.04 -0.35 -0.55 8.42 7.55 1tvyA1 LYS 156 HA 0.01 0.12 0.39 -0.75 4.32 4.08 1tvyA1 LYS 156 HB2 -0.00 -0.08 0.07 -0.04 1.87 1.82 1tvyA1 LYS 156 HB3 -0.00 0.09 -0.07 -0.04 1.79 1.76 1tvyA1 LYS 156 HG2 0.00 0.05 0.01 -0.04 1.46 1.48 1tvyA1 LYS 156 HG3 0.01 0.05 0.03 -0.04 1.46 1.50 1tvyA1 LYS 156 HD2 0.00 0.05 0.00 -0.04 1.69 1.71 1tvyA1 LYS 156 HD3 0.00 -0.12 -0.01 -0.04 1.68 1.52 1tvyA1 LYS 156 HE2 -0.01 -0.07 0.03 -0.04 2.99 2.90 1tvyA1 LYS 156 HE3 -0.00 0.06 0.01 -0.04 2.99 3.01 1tvyA1 LEU 157 H -0.00 0.09 -0.10 -0.55 8.37 7.81 1tvyA1 LEU 157 HA 0.01 0.07 0.41 -0.75 4.35 4.07 1tvyA1 LEU 157 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 1tvyA1 LEU 157 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 1tvyA1 LEU 157 HG -0.00 0.04 0.04 -0.04 1.64 1.67 1tvyA1 LEU 157 HD13 -0.01 -0.04 0.02 -0.04 0.93 0.86 1tvyA1 LEU 157 HD23 -0.02 0.00 0.02 -0.04 0.89 0.86 1tvyA1 VAL 158 H 0.03 0.31 -0.23 -0.55 8.24 7.79 1tvyA1 VAL 158 HA 0.07 0.07 0.30 -0.75 4.13 3.82 1tvyA1 VAL 158 HB 0.07 0.03 0.09 -0.04 2.12 2.26 1tvyA1 VAL 158 HG13 0.10 0.03 -0.23 -0.04 0.97 0.82 1tvyA1 VAL 158 HG23 0.15 0.04 -0.07 -0.04 0.95 1.03 1tvyA1 GLU 159 H 0.02 0.56 -0.14 -0.55 8.60 8.49 1tvyA1 GLU 159 HA -0.03 0.09 0.32 -0.75 4.29 3.91 1tvyA1 GLU 159 HB2 0.01 -0.09 0.07 -0.04 2.09 2.04 1tvyA1 GLU 159 HB3 0.00 0.06 0.15 -0.04 1.99 2.16 1tvyA1 GLU 159 HG2 -0.01 0.05 -0.24 -0.04 2.34 2.09 1tvyA1 GLU 159 HG3 -0.02 0.08 -0.03 -0.04 2.34 2.33 1tvyA1 GLN 160 H 0.00 0.42 -0.23 -0.55 8.47 8.11 1tvyA1 GLN 160 HA -0.00 0.02 0.40 -0.75 4.36 4.02 1tvyA1 GLN 160 HB2 0.00 0.06 0.14 -0.04 2.15 2.30 1tvyA1 GLN 160 HB3 0.00 0.08 0.14 -0.04 2.02 2.20 1tvyA1 GLN 160 HG2 -0.00 0.01 -0.04 -0.04 2.40 2.32 1tvyA1 GLN 160 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.37 1tvyA1 GLN 160 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 1tvyA1 GLN 160 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 1tvyA1 GLN 161 H 0.01 0.65 -0.06 -0.55 8.47 8.52 1tvyA1 GLN 161 HA -0.00 -0.01 0.44 -0.75 4.36 4.03 1tvyA1 GLN 161 HB2 0.01 0.08 0.06 -0.04 2.15 2.26 1tvyA1 GLN 161 HB3 -0.00 -0.06 0.15 -0.04 2.02 2.07 1tvyA1 GLN 161 HG2 0.01 -0.07 0.03 -0.04 2.40 2.32 1tvyA1 GLN 161 HG3 0.02 0.22 0.09 -0.04 2.39 2.68 1tvyA1 GLN 161 HE21 0.07 -0.04 -0.05 -0.04 6.97 6.90 1tvyA1 GLN 161 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.61 1tvyA1 ASN 162 H -0.02 0.29 -1.00 -0.55 8.53 7.25 1tvyA1 ASN 162 HA -0.02 0.07 0.73 -0.75 4.76 4.79 1tvyA1 ASN 162 HB2 -0.07 0.12 0.07 -0.04 2.88 2.96 1tvyA1 ASN 162 HB3 -0.07 -0.12 0.13 -0.04 2.79 2.69 1tvyA1 ASN 162 HD21 -0.03 -0.03 -0.10 -0.04 7.03 6.82 1tvyA1 ASN 162 HD22 -0.02 0.37 -0.09 -0.04 7.74 7.96 1tvyA1 PRO 163 HA -0.01 0.13 0.46 -0.51 4.44 4.52 1tvyA1 PRO 163 HB2 0.00 -0.03 0.03 -0.04 2.28 2.23 1tvyA1 PRO 163 HB3 -0.00 0.04 0.16 -0.04 2.02 2.18 1tvyA1 PRO 163 HG2 0.01 -0.04 0.00 -0.04 2.03 1.96 1tvyA1 PRO 163 HG3 0.00 -0.00 0.05 -0.04 2.03 2.04 1tvyA1 PRO 163 HD2 -0.00 0.11 -0.13 -0.04 3.68 3.62 1tvyA1 PRO 163 HD3 -0.01 0.51 0.04 -0.04 3.65 4.16 1tvyA1 LYS 164 H 0.03 0.05 -0.45 -0.55 8.42 7.50 1tvyA1 LYS 164 HA 0.05 0.07 0.47 -0.75 4.32 4.16 1tvyA1 LYS 164 HB2 0.14 0.01 -0.01 -0.04 1.87 1.97 1tvyA1 LYS 164 HB3 0.37 0.00 0.05 -0.04 1.79 2.17 1tvyA1 LYS 164 HG2 0.06 -0.04 -0.03 -0.04 1.46 1.41 1tvyA1 LYS 164 HG3 0.12 -0.01 0.01 -0.04 1.46 1.54 1tvyA1 LYS 164 HD2 0.05 -0.04 0.00 -0.04 1.69 1.67 1tvyA1 LYS 164 HD3 0.08 0.02 0.05 -0.04 1.68 1.79 1tvyA1 LYS 164 HE2 0.03 0.12 -0.04 -0.04 2.99 3.06 1tvyA1 LYS 164 HE3 0.02 -0.04 -0.11 -0.04 2.99 2.82 1tvyA1 VAL 165 H 0.02 0.47 -0.28 -0.55 8.24 7.90 1tvyA1 VAL 165 HA 0.09 0.14 0.67 -0.75 4.13 4.28 1tvyA1 VAL 165 HB -0.11 0.12 0.15 -0.04 2.12 2.24 1tvyA1 VAL 165 HG13 -0.14 0.01 -0.20 -0.04 0.97 0.60 1tvyA1 VAL 165 HG23 -0.04 -0.05 -0.08 -0.04 0.95 0.74 1tvyA1 LYS 166 H -0.03 0.69 0.38 -0.55 8.42 8.91 1tvyA1 LYS 166 HA -0.04 0.07 0.68 -0.75 4.32 4.29 1tvyA1 LYS 166 HB2 -0.08 0.03 0.07 -0.04 1.87 1.84 1tvyA1 LYS 166 HB3 -0.06 -0.12 0.10 -0.04 1.79 1.68 1tvyA1 LYS 166 HG2 -0.06 -0.08 0.01 -0.04 1.46 1.30 1tvyA1 LYS 166 HG3 -0.05 0.15 -0.03 -0.04 1.46 1.49 1tvyA1 LYS 166 HD2 -0.11 -0.06 -0.02 -0.04 1.69 1.46 1tvyA1 LYS 166 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.53 1tvyA1 LYS 166 HE2 -0.16 0.07 0.08 -0.04 2.99 2.94 1tvyA1 LYS 166 HE3 -0.12 0.11 -0.16 -0.04 2.99 2.78 1tvyA1 LEU 167 H -0.04 0.07 0.16 -0.55 8.37 8.01 1tvyA1 LEU 167 HA -0.04 -0.01 0.38 -0.75 4.35 3.92 1tvyA1 LEU 167 HB2 -0.04 -0.00 0.15 -0.04 1.64 1.70 1tvyA1 LEU 167 HB3 -0.05 0.01 0.05 -0.04 1.64 1.61 1tvyA1 LEU 167 HG -0.05 -0.02 -0.03 -0.04 1.64 1.49 1tvyA1 LEU 167 HD13 -0.07 0.02 -0.25 -0.04 0.93 0.59 1tvyA1 LEU 167 HD23 -0.07 0.04 -0.25 -0.04 0.89 0.57 1tvyA1 GLY 168 H -0.06 0.64 0.17 -0.55 8.43 8.63 1tvyA1 GLY 168 HA2 -0.09 -0.04 0.05 -0.51 4.01 3.42 1tvyA1 GLY 168 HA3 -0.08 0.09 0.50 -0.51 4.01 4.01 1tvyA1 GLY 169 H 0.00 0.30 -0.31 -0.55 8.43 7.87 1tvyA1 GLY 169 HA2 0.10 0.09 0.15 -0.51 4.01 3.85 1tvyA1 GLY 169 HA3 0.24 0.10 0.01 -0.51 4.01 3.85 1tvyA1 ARG 170 H -0.03 0.64 -0.19 -0.55 8.46 8.33 1tvyA1 ARG 170 HA -0.10 0.28 0.99 -0.75 4.34 4.75 1tvyA1 ARG 170 HB2 -0.09 0.07 -0.04 -0.04 1.90 1.80 1tvyA1 ARG 170 HB3 -0.16 -0.05 -0.10 -0.04 1.80 1.45 1tvyA1 ARG 170 HG2 -0.04 -0.00 -0.17 -0.04 1.67 1.42 1tvyA1 ARG 170 HG3 -0.09 -0.05 -0.08 -0.04 1.67 1.41 1tvyA1 ARG 170 HD2 -0.03 0.33 0.00 -0.04 3.22 3.48 1tvyA1 ARG 170 HD3 0.16 -0.10 -0.13 -0.04 3.22 3.11 1tvyA1 TYR 171 H -0.34 0.71 0.35 -0.55 8.29 8.46 1tvyA1 TYR 171 HA -0.21 0.15 0.88 -0.75 4.56 4.62 1tvyA1 TYR 171 HB2 -0.37 0.01 -0.22 -0.04 3.06 2.44 1tvyA1 TYR 171 HB3 -1.36 -0.03 0.02 -0.04 2.98 1.57 1tvyA1 TYR 171 HD2 0.00 0.17 -0.18 -0.04 7.15 7.10 1tvyA1 TYR 171 HE2 0.04 -0.04 -0.06 -0.04 6.85 6.75 1tvyA1 THR 172 H -0.84 0.28 0.14 -0.55 8.28 7.31 1tvyA1 THR 172 HA -0.28 0.18 0.95 -0.75 4.39 4.48 1tvyA1 THR 172 HB -0.26 -0.02 0.07 -0.04 4.32 4.07 1tvyA1 THR 172 HG23 -0.10 0.04 0.00 -0.04 1.22 1.12 1tvyA1 PRO 173 HA -0.07 -0.04 0.46 -0.51 4.44 4.28 1tvyA1 PRO 173 HB2 0.00 0.20 0.05 -0.04 2.28 2.50 1tvyA1 PRO 173 HB3 0.07 -0.07 0.06 -0.04 2.02 2.05 1tvyA1 PRO 173 HG2 0.12 0.10 -0.28 -0.04 2.03 1.92 1tvyA1 PRO 173 HG3 0.30 0.05 -0.13 -0.04 2.03 2.21 1tvyA1 PRO 173 HD2 -0.03 0.05 0.10 -0.04 3.68 3.76 1tvyA1 PRO 173 HD3 -0.02 0.35 -0.06 -0.04 3.65 3.88 1tvyA1 MET 174 H -0.01 0.02 0.24 -0.55 8.47 8.18 1tvyA1 MET 174 HA -0.06 0.23 0.77 -0.75 4.52 4.71 1tvyA1 MET 174 HB2 -0.04 0.07 0.12 -0.04 2.15 2.26 1tvyA1 MET 174 HB3 0.00 -0.08 0.16 -0.04 2.03 2.08 1tvyA1 MET 174 HG2 -0.02 0.01 -0.09 -0.04 2.63 2.49 1tvyA1 MET 174 HG3 -0.03 0.02 0.05 -0.04 2.56 2.56 1tvyA1 MET 174 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 1tvyA1 ASP 175 H 0.02 -0.01 0.12 -0.55 8.40 7.98 1tvyA1 ASP 175 HA -0.00 0.15 0.54 -0.75 4.63 4.56 1tvyA1 ASP 175 HB2 0.02 -0.00 0.06 -0.04 2.71 2.75 1tvyA1 ASP 175 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 1tvyA1 CYS 176 H 0.00 0.11 -0.27 -0.55 8.50 7.79 1tvyA1 CYS 176 HA -0.01 0.15 0.57 -0.75 4.58 4.54 1tvyA1 CYS 176 HB2 0.00 0.12 -0.06 -0.04 2.97 2.99 1tvyA1 CYS 176 HB3 0.01 0.04 -0.24 -0.04 2.97 2.74 1tvyA1 ILE 177 H -0.01 0.69 0.05 -0.55 8.25 8.43 1tvyA1 ILE 177 HA -0.02 0.18 0.72 -0.75 4.18 4.31 1tvyA1 ILE 177 HB -0.02 -0.09 -0.11 -0.04 1.89 1.63 1tvyA1 ILE 177 HG12 -0.02 -0.04 -0.37 -0.04 1.49 1.02 1tvyA1 ILE 177 HG13 -0.02 0.05 -0.20 -0.04 1.21 1.00 1tvyA1 ILE 177 HG23 -0.03 -0.00 -0.21 -0.04 0.93 0.65 1tvyA1 ILE 177 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.70 1tvyA1 SER 178 H -0.00 0.23 0.10 -0.55 8.46 8.24 1tvyA1 SER 178 HA -0.04 0.13 0.62 -0.75 4.49 4.44 1tvyA1 SER 178 HB2 0.07 0.22 0.10 -0.04 3.95 4.30 1tvyA1 SER 178 HB3 0.05 -0.04 0.12 -0.04 3.93 4.01 1tvyA1 PRO 179 HA -0.12 0.14 0.59 -0.51 4.44 4.53 1tvyA1 PRO 179 HB2 -0.22 -0.03 0.11 -0.04 2.28 2.10 1tvyA1 PRO 179 HB3 -0.16 0.03 0.08 -0.04 2.02 1.93 1tvyA1 PRO 179 HG2 -1.22 0.01 -0.03 -0.04 2.03 0.75 1tvyA1 PRO 179 HG3 -0.30 0.05 0.05 -0.04 2.03 1.78 1tvyA1 PRO 179 HD2 -0.30 0.16 0.26 -0.04 3.68 3.75 1tvyA1 PRO 179 HD3 -0.16 0.23 0.28 -0.04 3.65 3.95 1tvyA1 HIS 180 H -0.16 0.15 -0.29 -0.55 8.41 7.56 1tvyA1 HIS 180 HA 0.00 0.12 0.86 -0.75 4.63 4.86 1tvyA1 HIS 180 HB2 0.05 0.00 0.19 -0.04 3.26 3.46 1tvyA1 HIS 180 HB3 0.02 -0.05 0.01 -0.04 3.20 3.13 1tvyA1 HIS 180 HD2 -0.06 -0.01 -0.12 -0.04 6.97 6.74 1tvyA1 HIS 180 HE1 -0.05 0.09 -0.01 -0.04 7.75 7.74 1tvyA1 LYS 181 H 0.07 0.18 0.05 -0.55 8.42 8.16 1tvyA1 LYS 181 HA 0.21 0.43 0.87 -0.75 4.32 5.08 1tvyA1 LYS 181 HB2 -0.03 -0.19 0.30 -0.04 1.87 1.91 1tvyA1 LYS 181 HB3 -0.02 0.01 0.01 -0.04 1.79 1.75 1tvyA1 LYS 181 HG2 0.06 0.06 -0.05 -0.04 1.46 1.49 1tvyA1 LYS 181 HG3 -0.01 -0.02 -0.20 -0.04 1.46 1.18 1tvyA1 LYS 181 HD2 -0.16 -0.00 0.02 -0.04 1.69 1.50 1tvyA1 LYS 181 HD3 -0.47 0.04 -0.09 -0.04 1.68 1.11 1tvyA1 LYS 181 HE2 -0.13 -0.01 -0.04 -0.04 2.99 2.78 1tvyA1 LYS 181 HE3 -0.08 0.04 -0.04 -0.04 2.99 2.88 1tvyA1 VAL 182 H 0.26 0.60 0.08 -0.55 8.24 8.63 1tvyA1 VAL 182 HA -0.05 0.24 0.96 -0.75 4.13 4.53 1tvyA1 VAL 182 HB 0.20 -0.02 0.01 -0.04 2.12 2.27 1tvyA1 VAL 182 HG13 0.02 0.02 -0.32 -0.04 0.97 0.64 1tvyA1 VAL 182 HG23 0.12 0.05 -0.19 -0.04 0.95 0.88 1tvyA1 ALA 183 H -0.53 0.68 0.45 -0.55 8.40 8.45 1tvyA1 ALA 183 HA -0.46 0.16 0.86 -0.75 4.34 4.15 1tvyA1 ALA 183 HB3 -1.06 -0.01 0.08 -0.04 1.41 0.38 1tvyA1 ILE 184 H 0.11 0.82 0.37 -0.55 8.25 9.00 1tvyA1 ILE 184 HA -0.01 0.20 1.05 -0.75 4.18 4.67 1tvyA1 ILE 184 HB 0.18 0.03 0.22 -0.04 1.89 2.29 1tvyA1 ILE 184 HG12 0.16 -0.02 -0.08 -0.04 1.49 1.51 1tvyA1 ILE 184 HG13 0.12 -0.03 -0.27 -0.04 1.21 0.99 1tvyA1 ILE 184 HG23 0.26 -0.02 -0.13 -0.04 0.93 1.01 1tvyA1 ILE 184 HD13 0.12 0.01 -0.09 -0.04 0.88 0.89 1tvyA1 ILE 185 H -0.07 0.72 0.39 -0.55 8.25 8.74 1tvyA1 ILE 185 HA 0.09 0.22 0.95 -0.75 4.18 4.68 1tvyA1 ILE 185 HB 0.21 -0.07 0.15 -0.04 1.89 2.14 1tvyA1 ILE 185 HG12 -0.14 0.11 -0.12 -0.04 1.49 1.30 1tvyA1 ILE 185 HG13 0.07 -0.02 -0.15 -0.04 1.21 1.07 1tvyA1 ILE 185 HG23 0.16 -0.01 -0.09 -0.04 0.93 0.94 1tvyA1 ILE 185 HD13 -0.01 0.00 -0.31 -0.04 0.88 0.52 1tvyA1 ILE 186 H 0.02 0.68 0.41 -0.55 8.25 8.80 1tvyA1 ILE 186 HA -0.00 0.40 1.19 -0.75 4.18 5.01 1tvyA1 ILE 186 HB -0.22 -0.10 0.15 -0.04 1.89 1.68 1tvyA1 ILE 186 HG12 -0.42 0.19 -0.21 -0.04 1.49 1.00 1tvyA1 ILE 186 HG13 -0.34 -0.01 -0.44 -0.04 1.21 0.37 1tvyA1 ILE 186 HG23 -0.16 0.02 -0.16 -0.04 0.93 0.59 1tvyA1 ILE 186 HD13 -1.55 -0.03 -0.14 -0.04 0.88 -0.88 1tvyA1 PRO 187 HA 0.17 0.11 0.50 -0.51 4.44 4.70 1tvyA1 PRO 187 HB2 0.36 -0.06 0.03 -0.04 2.28 2.57 1tvyA1 PRO 187 HB3 0.15 0.09 0.10 -0.04 2.02 2.32 1tvyA1 PRO 187 HG2 0.16 -0.09 0.13 -0.04 2.03 2.20 1tvyA1 PRO 187 HG3 0.15 -0.02 0.01 -0.04 2.03 2.13 1tvyA1 PRO 187 HD2 0.08 0.41 0.29 -0.04 3.68 4.41 1tvyA1 PRO 187 HD3 0.14 0.15 0.08 -0.04 3.65 3.98 1tvyA1 PHE 188 H 0.34 0.47 0.34 -0.55 8.34 8.93 1tvyA1 PHE 188 HA 0.13 0.04 0.77 -0.75 4.62 4.82 1tvyA1 PHE 188 HB2 0.00 0.17 -0.49 -0.04 3.15 2.79 1tvyA1 PHE 188 HB3 0.06 0.02 -0.37 -0.04 3.06 2.74 1tvyA1 PHE 188 HD2 0.01 0.06 -0.26 -0.04 7.28 7.05 1tvyA1 PHE 188 HE2 -0.01 0.11 -0.31 -0.04 7.38 7.14 1tvyA1 PHE 188 HZ -0.02 -0.03 -0.14 -0.04 7.32 7.08 1tvyA1 ARG 189 H -0.68 0.22 -0.01 -0.55 8.46 7.44 1tvyA1 ARG 189 HA -0.09 0.04 0.42 -0.75 4.34 3.96 1tvyA1 ARG 189 HB2 0.32 0.12 0.22 -0.04 1.90 2.52 1tvyA1 ARG 189 HB3 0.15 -0.04 0.04 -0.04 1.80 1.90 1tvyA1 ARG 189 HG2 -0.02 -0.05 -0.21 -0.04 1.67 1.36 1tvyA1 ARG 189 HG3 0.04 -0.06 0.07 -0.04 1.67 1.68 1tvyA1 ARG 189 HD2 0.10 0.04 0.04 -0.04 3.22 3.36 1tvyA1 ARG 189 HD3 0.17 0.22 0.05 -0.04 3.22 3.62 1tvyA1 ASN 190 H -0.29 0.16 0.09 -0.55 8.53 7.94 1tvyA1 ASN 190 HA -0.16 -0.03 0.37 -0.75 4.76 4.19 1tvyA1 ASN 190 HB2 -0.10 0.03 -0.12 -0.04 2.88 2.66 1tvyA1 ASN 190 HB3 -0.18 0.18 0.07 -0.04 2.79 2.82 1tvyA1 ASN 190 HD21 -0.05 -0.00 0.05 -0.04 7.03 6.98 1tvyA1 ASN 190 HD22 -0.06 0.05 0.04 -0.04 7.74 7.72 1tvyA1 ARG 191 H -0.91 0.08 -0.15 -0.55 8.46 6.93 1tvyA1 ARG 191 HA -0.32 0.23 0.79 -0.75 4.34 4.28 1tvyA1 ARG 191 HB2 -0.50 -0.03 -0.01 -0.04 1.90 1.32 1tvyA1 ARG 191 HB3 -0.08 -0.06 0.17 -0.04 1.80 1.78 1tvyA1 ARG 191 HG2 -0.43 0.27 -0.39 -0.04 1.67 1.08 1tvyA1 ARG 191 HG3 -0.27 -0.02 -0.04 -0.04 1.67 1.30 1tvyA1 ARG 191 HD2 -0.19 -0.08 0.03 -0.04 3.22 2.93 1tvyA1 ARG 191 HD3 -0.40 0.11 0.12 -0.04 3.22 3.00 1tvyA1 GLN 192 H 0.02 0.18 -0.04 -0.55 8.47 8.09 1tvyA1 GLN 192 HA 0.23 0.11 0.37 -0.75 4.36 4.32 1tvyA1 GLN 192 HB2 0.15 -0.01 0.10 -0.04 2.15 2.35 1tvyA1 GLN 192 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1tvyA1 GLN 192 HG2 0.04 0.05 -0.01 -0.04 2.40 2.44 1tvyA1 GLN 192 HG3 0.02 0.02 -0.12 -0.04 2.39 2.27 1tvyA1 GLN 192 HE21 -0.04 0.04 -0.04 -0.04 6.97 6.88 1tvyA1 GLN 192 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 1tvyA1 GLU 193 H -0.03 0.11 -0.12 -0.55 8.60 8.01 1tvyA1 GLU 193 HA 0.01 0.09 0.41 -0.75 4.29 4.04 1tvyA1 GLU 193 HB2 -0.04 -0.02 0.05 -0.04 2.09 2.05 1tvyA1 GLU 193 HB3 0.14 0.10 -0.04 -0.04 1.99 2.15 1tvyA1 GLU 193 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 1tvyA1 GLU 193 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 1tvyA1 HIS 194 H -0.01 0.06 -0.28 -0.55 8.41 7.64 1tvyA1 HIS 194 HA 0.22 0.07 0.39 -0.75 4.63 4.56 1tvyA1 HIS 194 HB2 0.04 0.04 0.07 -0.04 3.26 3.38 1tvyA1 HIS 194 HB3 0.06 0.17 -0.16 -0.04 3.20 3.23 1tvyA1 HIS 194 HD2 0.06 -0.03 -0.14 -0.04 6.97 6.82 1tvyA1 HIS 194 HE1 -0.16 0.03 -0.05 -0.04 7.75 7.53 1tvyA1 LEU 195 H 0.21 0.45 -0.12 -0.55 8.37 8.37 1tvyA1 LEU 195 HA 0.14 0.09 0.34 -0.75 4.35 4.17 1tvyA1 LEU 195 HB2 0.15 0.06 0.11 -0.04 1.64 1.92 1tvyA1 LEU 195 HB3 -0.04 0.06 0.02 -0.04 1.64 1.64 1tvyA1 LEU 195 HG -0.37 -0.02 -0.05 -0.04 1.64 1.16 1tvyA1 LEU 195 HD13 -0.78 -0.02 -0.11 -0.04 0.93 -0.03 1tvyA1 LEU 195 HD23 -0.31 0.01 -0.05 -0.04 0.89 0.50 1tvyA1 LYS 196 H 0.08 0.43 -0.29 -0.55 8.42 8.09 1tvyA1 LYS 196 HA 0.05 -0.04 0.31 -0.75 4.32 3.88 1tvyA1 LYS 196 HB2 -0.12 0.32 0.20 -0.04 1.87 2.24 1tvyA1 LYS 196 HB3 -0.18 -0.07 -0.06 -0.04 1.79 1.44 1tvyA1 LYS 196 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.33 1tvyA1 LYS 196 HG3 -0.02 0.10 -0.00 -0.04 1.46 1.49 1tvyA1 LYS 196 HD2 -0.16 0.01 0.03 -0.04 1.69 1.53 1tvyA1 LYS 196 HD3 -0.07 -0.09 -0.04 -0.04 1.68 1.44 1tvyA1 LYS 196 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1tvyA1 LYS 196 HE3 -0.04 -0.06 -0.07 -0.04 2.99 2.78 1tvyA1 TYR 197 H 0.19 0.42 -0.11 -0.55 8.29 8.24 1tvyA1 TYR 197 HA 0.27 -0.01 0.42 -0.75 4.56 4.49 1tvyA1 TYR 197 HB2 0.24 0.14 0.15 -0.04 3.06 3.56 1tvyA1 TYR 197 HB3 0.56 -0.03 -0.07 -0.04 2.98 3.41 1tvyA1 TYR 197 HD2 0.27 0.01 0.01 -0.04 7.15 7.40 1tvyA1 TYR 197 HE2 0.13 0.01 -0.02 -0.04 6.85 6.93 1tvyA1 TRP 198 H 0.50 0.69 -0.06 -0.55 7.97 8.55 1tvyA1 TRP 198 HA 0.20 -0.02 0.30 -0.75 4.62 4.35 1tvyA1 TRP 198 HB2 0.11 0.20 0.09 -0.04 3.23 3.59 1tvyA1 TRP 198 HB3 0.06 0.02 0.13 -0.04 3.23 3.40 1tvyA1 TRP 198 HD1 0.08 -0.07 -0.20 -0.04 7.22 6.98 1tvyA1 TRP 198 HE1 0.12 0.04 -0.05 -0.04 10.20 10.27 1tvyA1 TRP 198 HE3 -0.05 0.04 -0.46 -0.04 7.59 7.08 1tvyA1 TRP 198 HZ2 0.09 0.00 -0.10 -0.04 7.44 7.39 1tvyA1 TRP 198 HZ3 -0.23 0.04 -0.10 -0.04 7.13 6.81 1tvyA1 TRP 198 HH2 -0.11 0.03 -0.09 -0.04 7.19 6.98 1tvyA1 LEU 199 H 0.42 0.76 -0.13 -0.55 8.37 8.87 1tvyA1 LEU 199 HA 0.32 0.01 0.39 -0.75 4.35 4.32 1tvyA1 LEU 199 HB2 0.24 0.05 0.10 -0.04 1.64 1.98 1tvyA1 LEU 199 HB3 0.37 -0.03 -0.05 -0.04 1.64 1.89 1tvyA1 LEU 199 HG 0.27 0.07 -0.02 -0.04 1.64 1.92 1tvyA1 LEU 199 HD13 -0.01 -0.05 -0.17 -0.04 0.93 0.66 1tvyA1 LEU 199 HD23 0.40 0.00 -0.08 -0.04 0.89 1.17 1tvyA1 TYR 200 H 0.26 0.59 -0.06 -0.55 8.29 8.52 1tvyA1 TYR 200 HA -0.03 -0.05 0.34 -0.75 4.56 4.07 1tvyA1 TYR 200 HB2 -0.08 -0.12 0.06 -0.04 3.06 2.88 1tvyA1 TYR 200 HB3 -0.07 0.10 0.21 -0.04 2.98 3.17 1tvyA1 TYR 200 HD2 -0.59 -0.02 -0.02 -0.04 7.15 6.48 1tvyA1 TYR 200 HE2 -0.46 -0.02 -0.03 -0.04 6.85 6.30 1tvyA1 TYR 201 H 0.09 0.60 -0.19 -0.55 8.29 8.24 1tvyA1 TYR 201 HA -0.43 0.11 0.68 -0.75 4.56 4.17 1tvyA1 TYR 201 HB2 -0.14 0.05 0.07 -0.04 3.06 3.00 1tvyA1 TYR 201 HB3 -0.22 -0.01 -0.06 -0.04 2.98 2.65 1tvyA1 TYR 201 HD2 0.07 0.08 -0.05 -0.04 7.15 7.21 1tvyA1 TYR 201 HE2 0.20 0.05 0.02 -0.04 6.85 7.08 1tvyA1 LEU 202 H -0.43 0.73 0.09 -0.55 8.37 8.21 1tvyA1 LEU 202 HA -0.53 0.01 0.44 -0.75 4.35 3.51 1tvyA1 LEU 202 HB2 -1.58 0.19 0.14 -0.04 1.64 0.36 1tvyA1 LEU 202 HB3 -1.12 -0.06 -0.05 -0.04 1.64 0.36 1tvyA1 LEU 202 HG -2.60 -0.02 -0.01 -0.04 1.64 -1.03 1tvyA1 LEU 202 HD13 -0.86 -0.01 -0.01 -0.04 0.93 0.01 1tvyA1 LEU 202 HD23 -0.97 0.02 0.07 -0.04 0.89 -0.04 1tvyA1 HIS 203 H -0.21 0.44 -0.02 -0.55 8.41 8.07 1tvyA1 HIS 203 HA -0.11 -0.02 0.31 -0.75 4.63 4.06 1tvyA1 HIS 203 HB2 -0.04 0.18 0.08 -0.04 3.26 3.44 1tvyA1 HIS 203 HB3 -0.00 -0.02 -0.06 -0.04 3.20 3.07 1tvyA1 HIS 203 HD2 0.14 -0.03 0.01 -0.04 6.97 7.04 1tvyA1 HIS 203 HE1 0.34 0.11 0.03 -0.04 7.75 8.18 1tvyA1 PRO 204 HA -0.10 0.03 0.41 -0.51 4.44 4.27 1tvyA1 PRO 204 HB2 -0.15 0.05 0.04 -0.04 2.28 2.18 1tvyA1 PRO 204 HB3 -0.11 -0.02 0.08 -0.04 2.02 1.93 1tvyA1 PRO 204 HG2 -0.26 0.11 0.10 -0.04 2.03 1.94 1tvyA1 PRO 204 HG3 -0.11 0.00 0.04 -0.04 2.03 1.92 1tvyA1 PRO 204 HD2 -0.20 0.36 -0.47 -0.04 3.68 3.33 1tvyA1 PRO 204 HD3 -0.05 0.11 -0.06 -0.04 3.65 3.62 1tvyA1 ILE 205 H -0.22 0.39 -0.27 -0.55 8.25 7.61 1tvyA1 ILE 205 HA -0.16 -0.02 0.43 -0.75 4.18 3.67 1tvyA1 ILE 205 HB -0.37 0.12 0.16 -0.04 1.89 1.76 1tvyA1 ILE 205 HG12 -0.15 -0.12 -0.03 -0.04 1.49 1.15 1tvyA1 ILE 205 HG13 -0.18 0.14 0.07 -0.04 1.21 1.20 1tvyA1 ILE 205 HG23 -0.26 -0.04 -0.16 -0.04 0.93 0.44 1tvyA1 ILE 205 HD13 -0.21 -0.03 -0.14 -0.04 0.88 0.45 1tvyA1 LEU 206 H -0.35 0.81 0.03 -0.55 8.37 8.32 1tvyA1 LEU 206 HA -0.27 -0.01 0.37 -0.75 4.35 3.68 1tvyA1 LEU 206 HB2 -0.77 0.09 0.02 -0.04 1.64 0.94 1tvyA1 LEU 206 HB3 -0.99 -0.04 -0.02 -0.04 1.64 0.55 1tvyA1 LEU 206 HG -0.58 0.13 -0.00 -0.04 1.64 1.15 1tvyA1 LEU 206 HD13 -0.60 -0.02 -0.14 -0.04 0.93 0.13 1tvyA1 LEU 206 HD23 -0.39 -0.01 -0.04 -0.04 0.89 0.40 1tvyA1 GLN 207 H -0.17 0.52 -0.32 -0.55 8.47 7.95 1tvyA1 GLN 207 HA -0.34 0.04 0.46 -0.75 4.36 3.77 1tvyA1 GLN 207 HB2 -0.20 0.18 0.16 -0.04 2.15 2.24 1tvyA1 GLN 207 HB3 -0.27 -0.07 -0.02 -0.04 2.02 1.63 1tvyA1 GLN 207 HG2 -2.02 -0.05 -0.04 -0.04 2.40 0.24 1tvyA1 GLN 207 HG3 -0.48 0.03 -0.05 -0.04 2.39 1.86 1tvyA1 GLN 207 HE21 -0.07 -0.05 -0.09 -0.04 6.97 6.73 1tvyA1 GLN 207 HE22 -0.06 0.21 -0.30 -0.04 7.69 7.49 1tvyA1 ARG 208 H -0.12 0.52 -0.06 -0.55 8.46 8.26 1tvyA1 ARG 208 HA -0.04 -0.02 0.36 -0.75 4.34 3.90 1tvyA1 ARG 208 HB2 -0.10 0.11 0.11 -0.04 1.90 1.99 1tvyA1 ARG 208 HB3 -0.07 -0.12 -0.14 -0.04 1.80 1.42 1tvyA1 ARG 208 HG2 -0.05 -0.07 0.02 -0.04 1.67 1.53 1tvyA1 ARG 208 HG3 -0.09 0.28 0.09 -0.04 1.67 1.91 1tvyA1 ARG 208 HD2 -0.05 0.26 -0.04 -0.04 3.22 3.34 1tvyA1 ARG 208 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1tvyA1 GLN 209 H -0.07 0.39 -0.52 -0.55 8.47 7.72 1tvyA1 GLN 209 HA -0.03 0.01 0.52 -0.75 4.36 4.10 1tvyA1 GLN 209 HB2 -0.04 0.07 0.02 -0.04 2.15 2.16 1tvyA1 GLN 209 HB3 -0.01 -0.10 0.07 -0.04 2.02 1.94 1tvyA1 GLN 209 HG2 -0.08 0.01 -0.05 -0.04 2.40 2.24 1tvyA1 GLN 209 HG3 -0.13 0.51 -0.00 -0.04 2.39 2.72 1tvyA1 GLN 209 HE21 0.00 0.20 -0.39 -0.04 6.97 6.74 1tvyA1 GLN 209 HE22 -0.07 0.26 -0.09 -0.04 7.69 7.75 1tvyA1 GLN 210 H 0.06 0.48 -0.62 -0.55 8.47 7.84 1tvyA1 GLN 210 HA 0.19 0.04 0.33 -0.75 4.36 4.17 1tvyA1 GLN 210 HB2 0.08 0.12 -0.14 -0.04 2.15 2.18 1tvyA1 GLN 210 HB3 0.10 -0.10 0.15 -0.04 2.02 2.12 1tvyA1 GLN 210 HG2 0.09 -0.03 0.04 -0.04 2.40 2.45 1tvyA1 GLN 210 HG3 0.05 0.14 -0.13 -0.04 2.39 2.41 1tvyA1 GLN 210 HE21 0.03 -0.01 0.03 -0.04 6.97 6.97 1tvyA1 GLN 210 HE22 0.04 -0.00 0.02 -0.04 7.69 7.70 1tvyA1 LEU 211 H 0.26 0.32 -0.01 -0.55 8.37 8.40 1tvyA1 LEU 211 HA 0.24 0.13 0.89 -0.75 4.35 4.85 1tvyA1 LEU 211 HB2 0.30 -0.01 -0.06 -0.04 1.64 1.83 1tvyA1 LEU 211 HB3 0.24 -0.02 -0.04 -0.04 1.64 1.78 1tvyA1 LEU 211 HG 0.08 0.01 -0.36 -0.04 1.64 1.33 1tvyA1 LEU 211 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 1tvyA1 LEU 211 HD23 0.09 -0.00 -0.18 -0.04 0.89 0.76 1tvyA1 ASP 212 H 0.22 0.50 0.26 -0.55 8.40 8.83 1tvyA1 ASP 212 HA 0.08 0.26 0.91 -0.75 4.63 5.13 1tvyA1 ASP 212 HB2 0.08 -0.04 0.14 -0.04 2.71 2.85 1tvyA1 ASP 212 HB3 0.15 0.01 0.26 -0.04 2.70 3.08 1tvyA1 TYR 213 H 0.07 0.44 0.20 -0.55 8.29 8.45 1tvyA1 TYR 213 HA 0.28 0.29 1.21 -0.75 4.56 5.59 1tvyA1 TYR 213 HB2 0.15 0.01 0.07 -0.04 3.06 3.25 1tvyA1 TYR 213 HB3 0.16 -0.10 -0.21 -0.04 2.98 2.80 1tvyA1 TYR 213 HD2 0.20 0.05 -0.29 -0.04 7.15 7.07 1tvyA1 TYR 213 HE2 0.04 0.01 -0.22 -0.04 6.85 6.64 1tvyA1 GLY 214 H 0.37 0.50 0.43 -0.55 8.43 9.18 1tvyA1 GLY 214 HA2 0.14 0.35 0.88 -0.51 4.01 4.86 1tvyA1 GLY 214 HA3 0.30 -0.03 0.28 -0.51 4.01 4.05 1tvyA1 ILE 215 H 0.04 0.44 0.23 -0.55 8.25 8.42 1tvyA1 ILE 215 HA 0.10 0.19 1.12 -0.75 4.18 4.83 1tvyA1 ILE 215 HB 0.19 -0.02 0.30 -0.04 1.89 2.33 1tvyA1 ILE 215 HG12 0.44 0.28 0.12 -0.04 1.49 2.30 1tvyA1 ILE 215 HG13 0.27 -0.01 0.05 -0.04 1.21 1.48 1tvyA1 ILE 215 HG23 -0.03 -0.04 -0.10 -0.04 0.93 0.73 1tvyA1 ILE 215 HD13 0.32 -0.01 -0.25 -0.04 0.88 0.90 1tvyA1 TYR 216 H 0.11 0.86 0.40 -0.55 8.29 9.11 1tvyA1 TYR 216 HA 0.07 0.24 1.16 -0.75 4.56 5.27 1tvyA1 TYR 216 HB2 -0.01 -0.00 0.10 -0.04 3.06 3.11 1tvyA1 TYR 216 HB3 0.02 -0.06 -0.06 -0.04 2.98 2.84 1tvyA1 TYR 216 HD2 -0.02 0.01 -0.16 -0.04 7.15 6.94 1tvyA1 TYR 216 HE2 -0.03 0.00 -0.11 -0.04 6.85 6.67 1tvyA1 VAL 217 H 0.10 0.75 0.32 -0.55 8.24 8.86 1tvyA1 VAL 217 HA -0.08 0.20 0.85 -0.75 4.13 4.35 1tvyA1 VAL 217 HB 0.02 -0.00 0.17 -0.04 2.12 2.26 1tvyA1 VAL 217 HG13 -0.57 -0.03 -0.18 -0.04 0.97 0.15 1tvyA1 VAL 217 HG23 -0.50 0.01 -0.13 -0.04 0.95 0.29 1tvyA1 ILE 218 H 0.08 0.58 0.16 -0.55 8.25 8.53 1tvyA1 ILE 218 HA 0.09 0.20 0.88 -0.75 4.18 4.60 1tvyA1 ILE 218 HB 0.08 -0.14 0.16 -0.04 1.89 1.95 1tvyA1 ILE 218 HG12 0.09 0.01 -0.11 -0.04 1.49 1.44 1tvyA1 ILE 218 HG13 0.05 0.10 -0.05 -0.04 1.21 1.27 1tvyA1 ILE 218 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 1tvyA1 ILE 218 HD13 0.08 0.00 -0.26 -0.04 0.88 0.66 1tvyA1 ASN 219 H 0.13 0.46 0.18 -0.55 8.53 8.75 1tvyA1 ASN 219 HA 0.39 0.31 0.71 -0.75 4.76 5.41 1tvyA1 ASN 219 HB2 0.23 -0.06 -0.10 -0.04 2.88 2.92 1tvyA1 ASN 219 HB3 0.17 -0.01 0.00 -0.04 2.79 2.91 1tvyA1 ASN 219 HD21 0.19 -0.00 -0.12 -0.04 7.03 7.05 1tvyA1 ASN 219 HD22 0.17 -0.02 -0.09 -0.04 7.74 7.75 1tvyA1 GLN 220 H 0.22 0.64 0.47 -0.55 8.47 9.25 1tvyA1 GLN 220 HA 0.07 0.07 0.70 -0.75 4.36 4.45 1tvyA1 GLN 220 HB2 -0.12 -0.07 0.17 -0.04 2.15 2.09 1tvyA1 GLN 220 HB3 0.12 -0.04 0.23 -0.04 2.02 2.29 1tvyA1 GLN 220 HG2 0.08 0.21 -0.19 -0.04 2.40 2.45 1tvyA1 GLN 220 HG3 0.03 -0.05 0.09 -0.04 2.39 2.42 1tvyA1 GLN 220 HE21 0.17 0.40 -0.20 -0.04 6.97 7.30 1tvyA1 GLN 220 HE22 0.14 -0.01 -0.19 -0.04 7.69 7.58 1tvyA1 ALA 221 H 0.10 0.68 0.45 -0.55 8.40 9.09 1tvyA1 ALA 221 HA 0.10 0.01 0.48 -0.75 4.34 4.17 1tvyA1 ALA 221 HB3 0.09 -0.04 -0.05 -0.04 1.41 1.37 1tvyA1 GLY 222 H 0.07 0.04 0.16 -0.55 8.43 8.15 1tvyA1 GLY 222 HA2 0.06 -0.01 0.36 -0.51 4.01 3.91 1tvyA1 GLY 222 HA3 0.07 0.08 0.55 -0.51 4.01 4.20 1tvyA1 GLU 223 H 0.05 0.09 0.11 -0.55 8.60 8.30 1tvyA1 GLU 223 HA 0.08 0.29 0.91 -0.75 4.29 4.81 1tvyA1 GLU 223 HB2 0.04 -0.02 0.08 -0.04 2.09 2.15 1tvyA1 GLU 223 HB3 0.04 0.01 0.16 -0.04 1.99 2.16 1tvyA1 GLU 223 HG2 0.04 -0.15 -0.26 -0.04 2.34 1.93 1tvyA1 GLU 223 HG3 0.03 -0.00 -0.04 -0.04 2.34 2.30 1tvyA1 SER 224 H 0.08 0.11 -0.05 -0.55 8.46 8.06 1tvyA1 SER 224 HA 0.04 0.10 0.72 -0.75 4.49 4.60 1tvyA1 SER 224 HB2 0.08 0.19 0.05 -0.04 3.95 4.23 1tvyA1 SER 224 HB3 -0.02 -0.08 0.22 -0.04 3.93 4.00 1tvyA1 MET 225 H 0.07 0.05 0.17 -0.55 8.47 8.21 1tvyA1 MET 225 HA 0.20 0.16 0.51 -0.75 4.52 4.64 1tvyA1 MET 225 HB2 0.11 -0.04 0.18 -0.04 2.15 2.36 1tvyA1 MET 225 HB3 0.45 0.01 0.01 -0.04 2.03 2.46 1tvyA1 MET 225 HG2 0.26 0.00 -0.17 -0.04 2.63 2.68 1tvyA1 MET 225 HG3 0.29 0.03 0.04 -0.04 2.56 2.87 1tvyA1 MET 225 HE3 0.07 0.02 0.01 -0.04 2.10 2.15 1tvyA1 PHE 226 H 0.36 0.72 0.47 -0.55 8.34 9.33 1tvyA1 PHE 226 HA 0.14 0.10 0.46 -0.75 4.62 4.57 1tvyA1 PHE 226 HB2 0.09 0.16 0.12 -0.04 3.15 3.48 1tvyA1 PHE 226 HB3 0.11 -0.14 0.11 -0.04 3.06 3.10 1tvyA1 PHE 226 HD2 0.05 0.00 -0.09 -0.04 7.28 7.20 1tvyA1 PHE 226 HE2 0.01 -0.01 -0.21 -0.04 7.38 7.13 1tvyA1 PHE 226 HZ 0.03 -0.05 -0.29 -0.04 7.32 6.97 1tvyA1 ASN 227 H -0.79 0.19 0.06 -0.55 8.53 7.44 1tvyA1 ASN 227 HA -0.22 0.24 0.92 -0.75 4.76 4.95 1tvyA1 ASN 227 HB2 -0.79 0.14 -0.16 -0.04 2.88 2.03 1tvyA1 ASN 227 HB3 -0.53 -0.02 0.17 -0.04 2.79 2.36 1tvyA1 ASN 227 HD21 -1.19 0.26 -0.12 -0.04 7.03 5.94 1tvyA1 ASN 227 HD22 -3.35 0.02 -0.13 -0.04 7.74 4.25 1tvyA1 ARG 228 H 0.03 0.23 -0.01 -0.55 8.46 8.16 1tvyA1 ARG 228 HA -0.00 0.07 0.36 -0.75 4.34 4.01 1tvyA1 ARG 228 HB2 0.29 0.03 0.07 -0.04 1.90 2.24 1tvyA1 ARG 228 HB3 0.01 -0.06 0.10 -0.04 1.80 1.81 1tvyA1 ARG 228 HG2 0.03 0.05 -0.33 -0.04 1.67 1.37 1tvyA1 ARG 228 HG3 0.17 0.04 -0.01 -0.04 1.67 1.83 1tvyA1 ARG 228 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1tvyA1 ARG 228 HD3 -0.07 -0.08 -0.07 -0.04 3.22 2.96 1tvyA1 ALA 229 H -0.12 0.13 -0.05 -0.55 8.40 7.80 1tvyA1 ALA 229 HA -0.05 0.05 0.37 -0.75 4.34 3.96 1tvyA1 ALA 229 HB3 -0.15 0.01 0.04 -0.04 1.41 1.28 1tvyA1 LYS 230 H -0.23 0.09 -0.26 -0.55 8.42 7.47 1tvyA1 LYS 230 HA -0.10 0.10 0.33 -0.75 4.32 3.90 1tvyA1 LYS 230 HB2 -0.34 0.04 0.14 -0.04 1.87 1.66 1tvyA1 LYS 230 HB3 -0.32 0.06 0.09 -0.04 1.79 1.58 1tvyA1 LYS 230 HG2 -0.11 -0.04 -0.12 -0.04 1.46 1.14 1tvyA1 LYS 230 HG3 -0.09 -0.05 0.05 -0.04 1.46 1.34 1tvyA1 LYS 230 HD2 -0.15 0.01 0.08 -0.04 1.69 1.59 1tvyA1 LYS 230 HD3 -0.22 0.05 0.04 -0.04 1.68 1.50 1tvyA1 LYS 230 HE2 0.10 -0.09 0.14 -0.04 2.99 3.09 1tvyA1 LYS 230 HE3 0.08 -0.11 0.10 -0.04 2.99 3.02 1tvyA1 LEU 231 H -0.17 0.47 -0.14 -0.55 8.37 7.98 1tvyA1 LEU 231 HA -0.10 0.02 0.38 -0.75 4.35 3.89 1tvyA1 LEU 231 HB2 -0.12 0.15 0.21 -0.04 1.64 1.84 1tvyA1 LEU 231 HB3 -0.00 -0.04 0.00 -0.04 1.64 1.56 1tvyA1 LEU 231 HG -0.04 0.15 0.07 -0.04 1.64 1.77 1tvyA1 LEU 231 HD13 -0.13 -0.00 -0.02 -0.04 0.93 0.73 1tvyA1 LEU 231 HD23 -0.54 0.02 -0.04 -0.04 0.89 0.29 1tvyA1 LEU 232 H 0.02 0.42 -0.26 -0.55 8.37 8.01 1tvyA1 LEU 232 HA 0.18 0.01 0.37 -0.75 4.35 4.16 1tvyA1 LEU 232 HB2 0.21 0.18 0.11 -0.04 1.64 2.10 1tvyA1 LEU 232 HB3 0.12 -0.03 -0.01 -0.04 1.64 1.68 1tvyA1 LEU 232 HG 0.08 0.28 0.04 -0.04 1.64 2.00 1tvyA1 LEU 232 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 1tvyA1 LEU 232 HD23 0.30 -0.02 -0.09 -0.04 0.89 1.04 1tvyA1 ASN 233 H 0.02 0.43 -0.25 -0.55 8.53 8.18 1tvyA1 ASN 233 HA 0.08 -0.01 0.37 -0.75 4.76 4.44 1tvyA1 ASN 233 HB2 -0.03 0.20 0.13 -0.04 2.88 3.14 1tvyA1 ASN 233 HB3 0.01 -0.01 -0.10 -0.04 2.79 2.65 1tvyA1 ASN 233 HD21 -0.04 0.62 -0.13 -0.04 7.03 7.43 1tvyA1 ASN 233 HD22 -0.02 -0.05 -0.23 -0.04 7.74 7.40 1tvyA1 VAL 234 H -0.13 0.53 -0.13 -0.55 8.24 7.96 1tvyA1 VAL 234 HA -0.45 0.02 0.29 -0.75 4.13 3.23 1tvyA1 VAL 234 HB -0.20 0.15 0.11 -0.04 2.12 2.14 1tvyA1 VAL 234 HG13 -0.36 -0.02 -0.22 -0.04 0.97 0.32 1tvyA1 VAL 234 HG23 -0.70 0.03 -0.09 -0.04 0.95 0.15 1tvyA1 GLY 235 H -0.02 0.53 -0.36 -0.55 8.43 8.03 1tvyA1 GLY 235 HA2 -0.04 -0.05 0.23 -0.51 4.01 3.65 1tvyA1 GLY 235 HA3 0.03 0.04 0.23 -0.51 4.01 3.80 1tvyA1 PHE 236 H 0.04 0.51 -0.20 -0.55 8.34 8.14 1tvyA1 PHE 236 HA -0.56 -0.01 0.34 -0.75 4.62 3.64 1tvyA1 PHE 236 HB2 -0.86 -0.03 0.08 -0.04 3.15 2.30 1tvyA1 PHE 236 HB3 -0.33 0.18 0.18 -0.04 3.06 3.05 1tvyA1 PHE 236 HD2 -1.29 0.01 -0.11 -0.04 7.28 5.85 1tvyA1 PHE 236 HE2 -0.37 -0.02 -0.09 -0.04 7.38 6.86 1tvyA1 PHE 236 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 1tvyA1 LYS 237 H 0.03 0.51 -0.14 -0.55 8.42 8.27 1tvyA1 LYS 237 HA -0.19 0.04 0.37 -0.75 4.32 3.79 1tvyA1 LYS 237 HB2 0.07 0.04 0.11 -0.04 1.87 2.06 1tvyA1 LYS 237 HB3 0.12 -0.03 -0.06 -0.04 1.79 1.78 1tvyA1 LYS 237 HG2 0.20 -0.03 -0.03 -0.04 1.46 1.55 1tvyA1 LYS 237 HG3 0.22 0.04 -0.02 -0.04 1.46 1.66 1tvyA1 LYS 237 HD2 0.28 -0.01 -0.07 -0.04 1.69 1.85 1tvyA1 LYS 237 HD3 0.16 -0.02 -0.04 -0.04 1.68 1.73 1tvyA1 LYS 237 HE2 0.17 -0.05 -0.05 -0.04 2.99 3.02 1tvyA1 LYS 237 HE3 0.17 -0.03 -0.01 -0.04 2.99 3.07 1tvyA1 GLU 238 H -0.06 0.72 -0.02 -0.55 8.60 8.70 1tvyA1 GLU 238 HA 0.03 0.02 0.35 -0.75 4.29 3.93 1tvyA1 GLU 238 HB2 -0.04 0.07 -0.00 -0.04 2.09 2.07 1tvyA1 GLU 238 HB3 0.04 -0.05 -0.06 -0.04 1.99 1.88 1tvyA1 GLU 238 HG2 0.05 0.08 -0.01 -0.04 2.34 2.43 1tvyA1 GLU 238 HG3 0.09 -0.08 -0.11 -0.04 2.34 2.20 1tvyA1 ALA 239 H -0.26 0.62 -0.23 -0.55 8.40 7.99 1tvyA1 ALA 239 HA -0.60 0.00 0.40 -0.75 4.34 3.39 1tvyA1 ALA 239 HB3 -0.62 0.01 0.04 -0.04 1.41 0.80 1tvyA1 LEU 240 H -0.16 0.44 -0.19 -0.55 8.37 7.91 1tvyA1 LEU 240 HA 0.13 0.13 0.49 -0.75 4.35 4.34 1tvyA1 LEU 240 HB2 -0.20 0.17 0.15 -0.04 1.64 1.72 1tvyA1 LEU 240 HB3 -0.07 -0.06 0.04 -0.04 1.64 1.51 1tvyA1 LEU 240 HG -0.24 0.03 0.08 -0.04 1.64 1.47 1tvyA1 LEU 240 HD13 -0.75 -0.03 -0.04 -0.04 0.93 0.07 1tvyA1 LEU 240 HD23 0.10 -0.02 0.07 -0.04 0.89 1.00 1tvyA1 LYS 241 H -0.00 0.30 -0.52 -0.55 8.42 7.64 1tvyA1 LYS 241 HA 0.02 0.03 0.46 -0.75 4.32 4.08 1tvyA1 LYS 241 HB2 0.04 0.18 0.06 -0.04 1.87 2.11 1tvyA1 LYS 241 HB3 0.04 -0.08 0.04 -0.04 1.79 1.74 1tvyA1 LYS 241 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 1tvyA1 LYS 241 HG3 0.01 0.23 0.03 -0.04 1.46 1.70 1tvyA1 LYS 241 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 1tvyA1 LYS 241 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 1tvyA1 LYS 241 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 1tvyA1 LYS 241 HE3 0.07 0.03 -0.15 -0.04 2.99 2.90 1tvyA1 ASP 242 H 0.11 0.40 -0.30 -0.55 8.40 8.07 1tvyA1 ASP 242 HA 0.10 0.06 0.63 -0.75 4.63 4.66 1tvyA1 ASP 242 HB2 0.34 0.24 0.16 -0.04 2.71 3.40 1tvyA1 ASP 242 HB3 0.25 -0.06 -0.08 -0.04 2.70 2.77 1tvyA1 TYR 243 H 0.14 0.40 0.03 -0.55 8.29 8.31 1tvyA1 TYR 243 HA -0.14 0.08 0.55 -0.75 4.56 4.29 1tvyA1 TYR 243 HB2 -0.22 0.11 -0.49 -0.04 3.06 2.43 1tvyA1 TYR 243 HB3 -1.08 -0.04 -0.18 -0.04 2.98 1.65 1tvyA1 TYR 243 HD2 -0.74 0.02 -0.09 -0.04 7.15 6.31 1tvyA1 TYR 243 HE2 -0.15 0.01 -0.07 -0.04 6.85 6.60 1tvyA1 ASP 244 H -0.79 0.14 0.05 -0.55 8.40 7.25 1tvyA1 ASP 244 HA -0.18 0.19 0.59 -0.75 4.63 4.48 1tvyA1 ASP 244 HB2 -0.23 0.00 0.18 -0.04 2.71 2.62 1tvyA1 ASP 244 HB3 -0.20 0.01 0.09 -0.04 2.70 2.55 1tvyA1 TYR 245 H -0.14 0.47 -0.26 -0.55 8.29 7.80 1tvyA1 TYR 245 HA -0.15 0.03 0.40 -0.75 4.56 4.09 1tvyA1 TYR 245 HB2 -0.27 -0.02 0.02 -0.04 3.06 2.75 1tvyA1 TYR 245 HB3 -0.55 0.05 0.10 -0.04 2.98 2.53 1tvyA1 TYR 245 HD2 0.01 0.04 -0.47 -0.04 7.15 6.69 1tvyA1 TYR 245 HE2 0.17 0.10 -0.16 -0.04 6.85 6.92 1tvyA1 ASN 246 H -0.03 0.36 0.43 -0.55 8.53 8.75 1tvyA1 ASN 246 HA 0.08 0.17 0.95 -0.75 4.76 5.21 1tvyA1 ASN 246 HB2 0.04 -0.12 0.25 -0.04 2.88 3.01 1tvyA1 ASN 246 HB3 -0.00 0.11 0.09 -0.04 2.79 2.95 1tvyA1 ASN 246 HD21 -0.02 0.25 0.11 -0.04 7.03 7.33 1tvyA1 ASN 246 HD22 -0.03 -0.01 0.08 -0.04 7.74 7.74 1tvyA1 CYS 247 H -0.24 0.47 0.32 -0.55 8.50 8.50 1tvyA1 CYS 247 HA 0.04 0.03 0.91 -0.75 4.58 4.81 1tvyA1 CYS 247 HB2 0.04 0.03 -0.15 -0.04 2.97 2.85 1tvyA1 CYS 247 HB3 -0.02 0.03 -0.16 -0.04 2.97 2.79 1tvyA1 PHE 248 H 0.13 0.61 0.25 -0.55 8.34 8.78 1tvyA1 PHE 248 HA -0.24 0.32 1.19 -0.75 4.62 5.13 1tvyA1 PHE 248 HB2 -0.23 0.00 0.11 -0.04 3.15 2.99 1tvyA1 PHE 248 HB3 -0.90 0.01 -0.03 -0.04 3.06 2.10 1tvyA1 PHE 248 HD2 -0.12 0.02 -0.18 -0.04 7.28 6.95 1tvyA1 PHE 248 HE2 -0.15 -0.00 -0.12 -0.04 7.38 7.07 1tvyA1 PHE 248 HZ -0.31 0.09 -0.07 -0.04 7.32 6.98 1tvyA1 VAL 249 H -0.20 0.66 0.31 -0.55 8.24 8.45 1tvyA1 VAL 249 HA -0.09 0.24 1.11 -0.75 4.13 4.64 1tvyA1 VAL 249 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 1tvyA1 VAL 249 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.67 1tvyA1 VAL 249 HG23 0.00 0.01 -0.33 -0.04 0.95 0.60 1tvyA1 PHE 250 H 0.13 0.71 0.33 -0.55 8.34 8.96 1tvyA1 PHE 250 HA 0.10 0.21 0.98 -0.75 4.62 5.16 1tvyA1 PHE 250 HB2 0.13 -0.05 0.13 -0.04 3.15 3.31 1tvyA1 PHE 250 HB3 0.15 -0.04 0.02 -0.04 3.06 3.16 1tvyA1 PHE 250 HD2 0.23 0.01 -0.08 -0.04 7.28 7.39 1tvyA1 PHE 250 HE2 0.03 0.04 -0.07 -0.04 7.38 7.33 1tvyA1 PHE 250 HZ -1.00 -0.00 -0.10 -0.04 7.32 6.18 1tvyA1 SER 251 H 0.13 0.76 0.34 -0.55 8.46 9.15 1tvyA1 SER 251 HA 0.13 0.21 1.24 -0.75 4.49 5.31 1tvyA1 SER 251 HB2 0.24 -0.04 -0.15 -0.04 3.95 3.96 1tvyA1 SER 251 HB3 0.22 0.02 -0.04 -0.04 3.93 4.09 1tvyA1 ASP 252 H 0.13 0.38 0.25 -0.55 8.40 8.62 1tvyA1 ASP 252 HA 0.09 0.06 0.53 -0.75 4.63 4.55 1tvyA1 ASP 252 HB2 0.16 0.01 0.10 -0.04 2.71 2.94 1tvyA1 ASP 252 HB3 0.14 -0.14 0.07 -0.04 2.70 2.73 1tvyA1 VAL 253 H 0.06 0.15 0.20 -0.55 8.24 8.09 1tvyA1 VAL 253 HA -0.22 0.20 0.34 -0.75 4.13 3.70 1tvyA1 VAL 253 HB 0.08 0.13 0.11 -0.04 2.12 2.40 1tvyA1 VAL 253 HG13 0.10 -0.03 -0.10 -0.04 0.97 0.89 1tvyA1 VAL 253 HG23 0.11 -0.01 -0.04 -0.04 0.95 0.97 1tvyA1 ASP 254 H 0.11 -0.02 -0.50 -0.55 8.40 7.44 1tvyA1 ASP 254 HA -0.03 0.29 0.87 -0.75 4.63 5.00 1tvyA1 ASP 254 HB2 -0.51 -0.07 0.23 -0.04 2.71 2.31 1tvyA1 ASP 254 HB3 -0.29 -0.01 -0.06 -0.04 2.70 2.30 1tvyA1 LEU 255 H 0.31 0.40 -0.25 -0.55 8.37 8.28 1tvyA1 LEU 255 HA 0.14 0.31 0.92 -0.75 4.35 4.96 1tvyA1 LEU 255 HB2 0.22 -0.03 -0.02 -0.04 1.64 1.77 1tvyA1 LEU 255 HB3 0.19 0.06 -0.17 -0.04 1.64 1.69 1tvyA1 LEU 255 HG 0.14 0.03 -0.17 -0.04 1.64 1.60 1tvyA1 LEU 255 HD13 0.26 0.02 -0.24 -0.04 0.93 0.93 1tvyA1 LEU 255 HD23 0.16 -0.04 -0.10 -0.04 0.89 0.86 1tvyA1 ILE 256 H 0.11 0.51 0.18 -0.55 8.25 8.50 1tvyA1 ILE 256 HA -0.07 0.26 0.86 -0.75 4.18 4.48 1tvyA1 ILE 256 HB -0.00 -0.11 0.00 -0.04 1.89 1.74 1tvyA1 ILE 256 HG12 0.15 -0.05 -0.36 -0.04 1.49 1.18 1tvyA1 ILE 256 HG13 0.30 -0.03 -0.22 -0.04 1.21 1.22 1tvyA1 ILE 256 HG23 -0.33 0.06 -0.18 -0.04 0.93 0.45 1tvyA1 ILE 256 HD13 0.04 0.07 -0.30 -0.04 0.88 0.65 1tvyA1 PRO 257 HA 0.02 0.10 0.57 -0.51 4.44 4.62 1tvyA1 PRO 257 HB2 -0.02 0.04 -0.07 -0.04 2.28 2.20 1tvyA1 PRO 257 HB3 0.17 0.06 0.01 -0.04 2.02 2.21 1tvyA1 PRO 257 HG2 -0.23 0.01 -0.02 -0.04 2.03 1.74 1tvyA1 PRO 257 HG3 -0.44 0.09 -0.02 -0.04 2.03 1.61 1tvyA1 PRO 257 HD2 -0.28 0.08 0.14 -0.04 3.68 3.58 1tvyA1 PRO 257 HD3 -0.01 0.16 0.07 -0.04 3.65 3.82 1tvyA1 MET 258 H -0.03 0.73 0.29 -0.55 8.47 8.91 1tvyA1 MET 258 HA -0.10 0.14 0.64 -0.75 4.52 4.44 1tvyA1 MET 258 HB2 -0.07 0.09 -0.05 -0.04 2.15 2.08 1tvyA1 MET 258 HB3 -0.07 -0.01 0.15 -0.04 2.03 2.06 1tvyA1 MET 258 HG2 -0.06 -0.01 -0.09 -0.04 2.63 2.43 1tvyA1 MET 258 HG3 -0.00 -0.06 -0.25 -0.04 2.56 2.21 1tvyA1 MET 258 HE3 0.15 -0.00 -0.25 -0.04 2.10 1.96 1tvyA1 ASN 259 H -0.04 0.22 -0.17 -0.55 8.53 7.99 1tvyA1 ASN 259 HA -0.01 0.33 0.67 -0.75 4.76 5.00 1tvyA1 ASN 259 HB2 -0.05 0.05 -0.21 -0.04 2.88 2.63 1tvyA1 ASN 259 HB3 -0.01 0.24 0.20 -0.04 2.79 3.19 1tvyA1 ASN 259 HD21 -0.08 -0.01 -0.07 -0.04 7.03 6.82 1tvyA1 ASN 259 HD22 -0.07 0.07 -0.12 -0.04 7.74 7.59 1tvyA1 ASP 260 H -0.01 0.46 0.07 -0.55 8.40 8.36 1tvyA1 ASP 260 HA -0.07 0.17 0.26 -0.75 4.63 4.24 1tvyA1 ASP 260 HB2 -0.11 0.08 0.09 -0.04 2.71 2.73 1tvyA1 ASP 260 HB3 -0.10 0.06 0.05 -0.04 2.70 2.67 1tvyA1 HIS 261 H 0.15 0.04 -0.71 -0.55 8.41 7.34 1tvyA1 HIS 261 HA 0.01 0.13 0.52 -0.75 4.63 4.54 1tvyA1 HIS 261 HB2 -0.01 -0.03 -0.02 -0.04 3.26 3.16 1tvyA1 HIS 261 HB3 0.00 -0.01 0.02 -0.04 3.20 3.17 1tvyA1 HIS 261 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 1tvyA1 HIS 261 HE1 -0.01 0.07 -0.18 -0.04 7.75 7.58 1tvyA1 ASN 262 H 0.07 0.50 -0.25 -0.55 8.53 8.30 1tvyA1 ASN 262 HA 0.07 0.01 0.51 -0.75 4.76 4.60 1tvyA1 ASN 262 HB2 0.04 0.30 0.15 -0.04 2.88 3.32 1tvyA1 ASN 262 HB3 0.09 -0.01 0.21 -0.04 2.79 3.04 1tvyA1 ASN 262 HD21 -0.02 0.39 0.07 -0.04 7.03 7.43 1tvyA1 ASN 262 HD22 0.04 -0.03 0.03 -0.04 7.74 7.73 1tvyA1 THR 263 H 0.14 0.29 -0.08 -0.55 8.28 8.08 1tvyA1 THR 263 HA 0.11 0.05 0.21 -0.75 4.39 4.01 1tvyA1 THR 263 HB 0.18 -0.06 -0.04 -0.04 4.32 4.36 1tvyA1 THR 263 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.06 1tvyA1 TYR 264 H 0.23 0.17 0.03 -0.55 8.29 8.17 1tvyA1 TYR 264 HA 0.04 0.11 0.47 -0.75 4.56 4.42 1tvyA1 TYR 264 HB2 -0.07 0.00 0.11 -0.04 3.06 3.06 1tvyA1 TYR 264 HB3 -0.02 -0.04 0.09 -0.04 2.98 2.97 1tvyA1 TYR 264 HD2 0.02 0.07 -0.12 -0.04 7.15 7.08 1tvyA1 TYR 264 HE2 0.07 0.02 -0.09 -0.04 6.85 6.80 1tvyA1 ARG 265 H 0.14 0.58 -0.16 -0.55 8.46 8.46 1tvyA1 ARG 265 HA -0.03 0.10 0.57 -0.75 4.34 4.23 1tvyA1 ARG 265 HB2 -0.51 -0.10 0.03 -0.04 1.90 1.28 1tvyA1 ARG 265 HB3 -0.28 0.03 -0.34 -0.04 1.80 1.17 1tvyA1 ARG 265 HG2 -0.25 -0.01 -0.27 -0.04 1.67 1.09 1tvyA1 ARG 265 HG3 -0.83 0.20 -0.40 -0.04 1.67 0.60 1tvyA1 ARG 265 HD2 -1.48 -0.02 -0.06 -0.04 3.22 1.62 1tvyA1 ARG 265 HD3 -0.59 0.02 -0.11 -0.04 3.22 2.50 1tvyA1 CYS 266 H -0.13 0.11 0.03 -0.55 8.50 7.96 1tvyA1 CYS 266 HA 0.20 0.17 0.64 -0.75 4.58 4.84 1tvyA1 CYS 266 HB2 0.04 0.02 0.00 -0.04 2.97 3.00 1tvyA1 CYS 266 HB3 0.12 0.03 -0.04 -0.04 2.97 3.04 1tvyA1 PHE 267 H 0.31 0.22 0.11 -0.55 8.34 8.42 1tvyA1 PHE 267 HA 0.05 0.20 0.82 -0.75 4.62 4.94 1tvyA1 PHE 267 HB2 0.06 0.20 0.03 -0.04 3.15 3.39 1tvyA1 PHE 267 HB3 0.05 -0.15 0.14 -0.04 3.06 3.05 1tvyA1 PHE 267 HD2 0.03 -0.06 -0.14 -0.04 7.28 7.07 1tvyA1 PHE 267 HE2 -0.00 0.08 -0.11 -0.04 7.38 7.30 1tvyA1 PHE 267 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.18 1tvyA1 SER 268 H 0.22 0.15 0.13 -0.55 8.46 8.42 1tvyA1 SER 268 HA 0.10 0.05 0.38 -0.75 4.49 4.26 1tvyA1 SER 268 HB2 0.12 -0.01 0.05 -0.04 3.95 4.06 1tvyA1 SER 268 HB3 0.08 0.03 0.07 -0.04 3.93 4.06 1tvyA1 GLN 269 H 0.19 0.06 -0.43 -0.55 8.47 7.74 1tvyA1 GLN 269 HA 0.09 0.19 0.84 -0.75 4.36 4.72 1tvyA1 GLN 269 HB2 0.08 -0.12 -0.09 -0.04 2.15 1.98 1tvyA1 GLN 269 HB3 0.06 0.38 0.02 -0.04 2.02 2.43 1tvyA1 GLN 269 HG2 0.06 -0.08 -0.36 -0.04 2.40 1.98 1tvyA1 GLN 269 HG3 0.04 -0.04 -0.14 -0.04 2.39 2.21 1tvyA1 GLN 269 HE21 0.02 0.07 0.09 -0.04 6.97 7.11 1tvyA1 GLN 269 HE22 0.04 -0.04 -0.02 -0.04 7.69 7.62 1tvyA1 PRO 270 HA 0.23 0.05 0.62 -0.51 4.44 4.83 1tvyA1 PRO 270 HB2 0.06 0.03 0.09 -0.04 2.28 2.42 1tvyA1 PRO 270 HB3 0.21 0.00 0.07 -0.04 2.02 2.26 1tvyA1 PRO 270 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 1tvyA1 PRO 270 HG3 0.10 -0.05 0.12 -0.04 2.03 2.16 1tvyA1 PRO 270 HD2 0.03 0.33 0.37 -0.04 3.68 4.36 1tvyA1 PRO 270 HD3 0.07 0.10 0.26 -0.04 3.65 4.04 1tvyA1 ARG 271 H 0.27 0.75 0.49 -0.55 8.46 9.41 1tvyA1 ARG 271 HA 0.10 0.30 1.12 -0.75 4.34 5.11 1tvyA1 ARG 271 HB2 0.22 -0.04 0.07 -0.04 1.90 2.12 1tvyA1 ARG 271 HB3 0.17 -0.07 0.25 -0.04 1.80 2.11 1tvyA1 ARG 271 HG2 0.02 0.09 -0.11 -0.04 1.67 1.62 1tvyA1 ARG 271 HG3 -0.09 -0.02 -0.52 -0.04 1.67 1.00 1tvyA1 ARG 271 HD2 -0.28 0.22 -0.32 -0.04 3.22 2.80 1tvyA1 ARG 271 HD3 -0.76 -0.10 -0.15 -0.04 3.22 2.16 1tvyA1 HIS 272 H 0.15 0.75 0.32 -0.55 8.41 9.08 1tvyA1 HIS 272 HA -0.36 0.06 0.86 -0.75 4.63 4.43 1tvyA1 HIS 272 HB2 0.17 -0.02 0.04 -0.04 3.26 3.40 1tvyA1 HIS 272 HB3 0.01 0.01 0.13 -0.04 3.20 3.31 1tvyA1 HIS 272 HD2 -0.56 0.04 -0.06 -0.04 6.97 6.35 1tvyA1 HIS 272 HE1 0.15 -0.08 -0.15 -0.04 7.75 7.62 1tvyA1 ILE 273 H -0.26 0.51 0.21 -0.55 8.25 8.16 1tvyA1 ILE 273 HA -0.19 0.18 0.73 -0.75 4.18 4.15 1tvyA1 ILE 273 HB -0.29 -0.08 -0.27 -0.04 1.89 1.21 1tvyA1 ILE 273 HG12 -0.14 0.08 -0.23 -0.04 1.49 1.16 1tvyA1 ILE 273 HG13 -0.14 -0.03 -0.36 -0.04 1.21 0.65 1tvyA1 ILE 273 HG23 -0.37 -0.00 -0.29 -0.04 0.93 0.23 1tvyA1 ILE 273 HD13 -0.34 0.02 -0.22 -0.04 0.88 0.30 1tvyA1 SER 274 H -0.36 0.30 0.08 -0.55 8.46 7.93 1tvyA1 SER 274 HA -0.08 0.23 0.56 -0.75 4.49 4.45 1tvyA1 SER 274 HB2 0.04 -0.06 0.02 -0.04 3.95 3.92 1tvyA1 SER 274 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.89 1tvyA1 VAL 275 H -0.18 0.47 -0.36 -0.55 8.24 7.62 1tvyA1 VAL 275 HA -0.09 0.07 0.28 -0.75 4.13 3.64 1tvyA1 VAL 275 HB 0.01 -0.06 -0.06 -0.04 2.12 1.97 1tvyA1 VAL 275 HG13 -0.17 0.04 -0.15 -0.04 0.97 0.65 1tvyA1 VAL 275 HG23 -0.04 0.05 -0.32 -0.04 0.95 0.59 1tvyA1 ALA 276 H 0.01 0.40 -0.33 -0.55 8.40 7.94 1tvyA1 ALA 276 HA 0.14 0.20 0.53 -0.75 4.34 4.46 1tvyA1 ALA 276 HB3 0.02 -0.02 -0.13 -0.04 1.41 1.23 1tvyA1 MET 277 H 0.20 0.30 -0.20 -0.55 8.47 8.23 1tvyA1 MET 277 HA 0.16 0.30 0.67 -0.75 4.52 4.90 1tvyA1 MET 277 HB2 0.22 0.06 0.04 -0.04 2.15 2.42 1tvyA1 MET 277 HB3 -0.01 -0.18 -0.03 -0.04 2.03 1.77 1tvyA1 MET 277 HG2 0.11 -0.03 -0.15 -0.04 2.63 2.52 1tvyA1 MET 277 HG3 0.14 0.14 -0.24 -0.04 2.56 2.56 1tvyA1 MET 277 HE3 -0.09 -0.04 -0.09 -0.04 2.10 1.84 1tvyA1 ASP 278 H 0.12 0.61 0.40 -0.55 8.40 8.99 1tvyA1 ASP 278 HA -0.48 0.06 0.45 -0.75 4.63 3.91 1tvyA1 ASP 278 HB2 -0.20 0.03 0.13 -0.04 2.71 2.62 1tvyA1 ASP 278 HB3 -0.01 0.10 0.16 -0.04 2.70 2.91 1tvyA1 LYS 279 H -0.11 0.06 -0.20 -0.55 8.42 7.62 1tvyA1 LYS 279 HA -0.18 0.11 0.42 -0.75 4.32 3.92 1tvyA1 LYS 279 HB2 -0.46 0.04 0.07 -0.04 1.87 1.48 1tvyA1 LYS 279 HB3 -0.22 -0.01 0.07 -0.04 1.79 1.59 1tvyA1 LYS 279 HG2 -0.33 -0.10 -0.04 -0.04 1.46 0.95 1tvyA1 LYS 279 HG3 -1.14 0.09 -0.25 -0.04 1.46 0.12 1tvyA1 LYS 279 HD2 -1.02 0.01 -0.05 -0.04 1.69 0.59 1tvyA1 LYS 279 HD3 -0.61 -0.01 -0.07 -0.04 1.68 0.94 1tvyA1 LYS 279 HE2 -1.24 0.01 -0.09 -0.04 2.99 1.63 1tvyA1 LYS 279 HE3 -0.72 0.03 -0.06 -0.04 2.99 2.20 1tvyA1 PHE 280 H -0.05 0.37 -0.56 -0.55 8.34 7.55 1tvyA1 PHE 280 HA -0.08 0.18 0.81 -0.75 4.62 4.78 1tvyA1 PHE 280 HB2 -0.06 0.02 0.08 -0.04 3.15 3.16 1tvyA1 PHE 280 HB3 -0.09 0.08 0.13 -0.04 3.06 3.15 1tvyA1 PHE 280 HD2 -0.11 0.07 0.01 -0.04 7.28 7.21 1tvyA1 PHE 280 HE2 -0.13 -0.03 -0.04 -0.04 7.38 7.14 1tvyA1 PHE 280 HZ -0.06 -0.07 -0.04 -0.04 7.32 7.11 1tvyA1 GLY 281 H -0.11 0.49 -0.28 -0.55 8.43 7.99 1tvyA1 GLY 281 HA2 -0.30 0.05 0.34 -0.51 4.01 3.58 1tvyA1 GLY 281 HA3 -0.07 0.02 0.34 -0.51 4.01 3.78 1tvyA1 PHE 282 H 0.02 0.46 -0.36 -0.55 8.34 7.91 1tvyA1 PHE 282 HA 0.03 -0.10 -0.11 -0.75 4.62 3.68 1tvyA1 PHE 282 HB2 0.01 0.27 -0.04 -0.04 3.15 3.35 1tvyA1 PHE 282 HB3 0.01 -0.00 0.12 -0.04 3.06 3.15 1tvyA1 PHE 282 HD2 0.01 0.05 -0.25 -0.04 7.28 7.05 1tvyA1 PHE 282 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.28 1tvyA1 PHE 282 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1tvyA1 SER 283 H 0.12 0.41 -0.56 -0.55 8.46 7.89 1tvyA1 SER 283 HA 0.06 0.12 0.85 -0.75 4.49 4.76 1tvyA1 SER 283 HB2 0.02 0.15 -0.02 -0.04 3.95 4.06 1tvyA1 SER 283 HB3 -0.01 0.03 -0.06 -0.04 3.93 3.84 1tvyA1 LEU 284 H -0.01 0.09 0.11 -0.55 8.37 8.01 1tvyA1 LEU 284 HA -0.08 0.18 0.61 -0.75 4.35 4.31 1tvyA1 LEU 284 HB2 -0.03 -0.07 0.11 -0.04 1.64 1.60 1tvyA1 LEU 284 HB3 -0.10 -0.06 -0.15 -0.04 1.64 1.29 1tvyA1 LEU 284 HG 0.05 0.10 0.02 -0.04 1.64 1.77 1tvyA1 LEU 284 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1tvyA1 LEU 284 HD23 0.18 0.01 0.04 -0.04 0.89 1.08 1tvyA1 PRO 285 HA -0.37 0.10 0.39 -0.51 4.44 4.06 1tvyA1 PRO 285 HB2 -0.50 -0.03 -0.02 -0.04 2.28 1.68 1tvyA1 PRO 285 HB3 -1.26 0.03 0.09 -0.04 2.02 0.84 1tvyA1 PRO 285 HG2 -1.43 -0.05 0.10 -0.04 2.03 0.62 1tvyA1 PRO 285 HG3 -2.23 -0.03 0.06 -0.04 2.03 -0.21 1tvyA1 PRO 285 HD2 -0.52 0.14 0.26 -0.04 3.68 3.52 1tvyA1 PRO 285 HD3 -0.98 0.19 0.17 -0.04 3.65 2.99 1tvyA1 TYR 286 H -0.45 0.30 -0.21 -0.55 8.29 7.38 1tvyA1 TYR 286 HA -0.10 0.14 0.36 -0.75 4.56 4.20 1tvyA1 TYR 286 HB2 -0.10 -0.06 0.08 -0.04 3.06 2.95 1tvyA1 TYR 286 HB3 -0.11 0.22 0.13 -0.04 2.98 3.19 1tvyA1 TYR 286 HD2 -0.17 -0.02 -0.31 -0.04 7.15 6.62 1tvyA1 TYR 286 HE2 -0.12 0.05 -0.20 -0.04 6.85 6.54 1tvyA1 VAL 287 H 0.04 0.19 0.10 -0.55 8.24 8.02 1tvyA1 VAL 287 HA -0.04 0.13 0.36 -0.75 4.13 3.84 1tvyA1 VAL 287 HB 0.00 0.01 0.13 -0.04 2.12 2.22 1tvyA1 VAL 287 HG13 0.00 0.00 -0.02 -0.04 0.97 0.91 1tvyA1 VAL 287 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1tvyA1 GLN 288 H 0.09 -0.02 -0.45 -0.55 8.47 7.54 1tvyA1 GLN 288 HA -0.57 0.30 0.79 -0.75 4.36 4.12 1tvyA1 GLN 288 HB2 -0.15 -0.06 -0.04 -0.04 2.15 1.85 1tvyA1 GLN 288 HB3 -1.47 0.02 0.10 -0.04 2.02 0.63 1tvyA1 GLN 288 HG2 -0.20 0.04 -0.04 -0.04 2.40 2.16 1tvyA1 GLN 288 HG3 -0.22 0.09 -0.16 -0.04 2.39 2.05 1tvyA1 GLN 288 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1tvyA1 GLN 288 HE22 -0.01 0.06 -0.05 -0.04 7.69 7.66 1tvyA1 TYR 289 H -0.37 0.49 -0.26 -0.55 8.29 7.60 1tvyA1 TYR 289 HA -0.55 -0.10 0.40 -0.75 4.56 3.55 1tvyA1 TYR 289 HB2 -1.32 -0.07 0.11 -0.04 3.06 1.74 1tvyA1 TYR 289 HB3 -0.46 0.13 0.13 -0.04 2.98 2.74 1tvyA1 TYR 289 HD2 -0.22 0.08 -0.05 -0.04 7.15 6.92 1tvyA1 TYR 289 HE2 0.07 0.05 -0.07 -0.04 6.85 6.87 1tvyA1 PHE 290 H -0.52 -0.02 0.09 -0.55 8.34 7.33 1tvyA1 PHE 290 HA -1.08 0.28 0.76 -0.75 4.62 3.82 1tvyA1 PHE 290 HB2 -0.20 0.12 -0.13 -0.04 3.15 2.91 1tvyA1 PHE 290 HB3 -0.29 -0.03 0.04 -0.04 3.06 2.73 1tvyA1 PHE 290 HD2 -0.22 0.01 -0.06 -0.04 7.28 6.96 1tvyA1 PHE 290 HE2 0.01 -0.00 -0.22 -0.04 7.38 7.12 1tvyA1 PHE 290 HZ 0.09 -0.01 -0.18 -0.04 7.32 7.17 1tvyA1 GLY 291 H -1.87 0.04 -0.08 -0.55 8.43 5.97 1tvyA1 GLY 291 HA2 -0.34 0.11 0.55 -0.51 4.01 3.82 1tvyA1 GLY 291 HA3 -0.55 -0.06 0.28 -0.51 4.01 3.17 1tvyA1 GLY 292 H -0.05 0.05 0.08 -0.55 8.43 7.96 1tvyA1 GLY 292 HA2 0.08 -0.07 0.35 -0.51 4.01 3.87 1tvyA1 GLY 292 HA3 0.08 0.18 0.59 -0.51 4.01 4.34 1tvyA1 VAL 293 H -0.06 0.28 0.20 -0.55 8.24 8.12 1tvyA1 VAL 293 HA 0.01 0.40 1.08 -0.75 4.13 4.86 1tvyA1 VAL 293 HB -0.12 -0.14 0.02 -0.04 2.12 1.84 1tvyA1 VAL 293 HG13 -0.29 0.04 -0.14 -0.04 0.97 0.54 1tvyA1 VAL 293 HG23 0.14 -0.02 -0.16 -0.04 0.95 0.86 1tvyA1 SER 294 H -0.00 0.68 0.36 -0.55 8.46 8.95 1tvyA1 SER 294 HA -0.16 0.12 0.89 -0.75 4.49 4.58 1tvyA1 SER 294 HB2 -0.43 0.06 0.10 -0.04 3.95 3.64 1tvyA1 SER 294 HB3 -0.74 0.04 -0.15 -0.04 3.93 3.04 1tvyA1 ALA 295 H 0.13 0.69 0.41 -0.55 8.40 9.08 1tvyA1 ALA 295 HA 0.20 0.29 1.08 -0.75 4.34 5.16 1tvyA1 ALA 295 HB3 0.09 -0.01 -0.15 -0.04 1.41 1.30 1tvyA1 LEU 296 H 0.33 0.64 0.35 -0.55 8.37 9.14 1tvyA1 LEU 296 HA 0.29 0.11 0.90 -0.75 4.35 4.90 1tvyA1 LEU 296 HB2 0.62 0.00 0.04 -0.04 1.64 2.26 1tvyA1 LEU 296 HB3 0.37 0.00 -0.00 -0.04 1.64 1.97 1tvyA1 LEU 296 HG 0.33 0.03 0.04 -0.04 1.64 2.00 1tvyA1 LEU 296 HD13 0.65 -0.03 -0.28 -0.04 0.93 1.23 1tvyA1 LEU 296 HD23 0.26 -0.00 -0.21 -0.04 0.89 0.90 1tvyA1 SER 297 H 0.22 0.14 0.17 -0.55 8.46 8.44 1tvyA1 SER 297 HA 0.20 0.15 0.76 -0.75 4.49 4.85 1tvyA1 SER 297 HB2 0.14 0.17 0.25 -0.04 3.95 4.46 1tvyA1 SER 297 HB3 0.14 0.09 0.14 -0.04 3.93 4.25 1tvyA1 LYS 298 H 0.27 0.65 0.14 -0.55 8.42 8.93 1tvyA1 LYS 298 HA 0.55 0.06 0.29 -0.75 4.32 4.47 1tvyA1 LYS 298 HB2 0.40 0.08 0.07 -0.04 1.87 2.38 1tvyA1 LYS 298 HB3 0.22 -0.04 0.17 -0.04 1.79 2.11 1tvyA1 LYS 298 HG2 0.26 -0.04 -0.18 -0.04 1.46 1.45 1tvyA1 LYS 298 HG3 0.45 -0.02 0.00 -0.04 1.46 1.85 1tvyA1 LYS 298 HD2 0.21 0.20 0.05 -0.04 1.69 2.12 1tvyA1 LYS 298 HD3 0.14 -0.02 0.03 -0.04 1.68 1.79 1tvyA1 LYS 298 HE2 0.14 -0.05 -0.03 -0.04 2.99 3.00 1tvyA1 LYS 298 HE3 0.12 -0.01 -0.02 -0.04 2.99 3.04 1tvyA1 GLN 299 H 0.17 0.13 -0.13 -0.55 8.47 8.10 1tvyA1 GLN 299 HA 0.12 0.11 0.42 -0.75 4.36 4.26 1tvyA1 GLN 299 HB2 0.10 -0.01 0.07 -0.04 2.15 2.26 1tvyA1 GLN 299 HB3 0.07 0.07 -0.03 -0.04 2.02 2.09 1tvyA1 GLN 299 HG2 0.10 -0.01 0.04 -0.04 2.40 2.49 1tvyA1 GLN 299 HG3 0.07 0.05 0.02 -0.04 2.39 2.48 1tvyA1 GLN 299 HE21 0.06 0.02 -0.02 -0.04 6.97 7.00 1tvyA1 GLN 299 HE22 0.06 0.02 0.02 -0.04 7.69 7.74 1tvyA1 GLN 300 H 0.16 0.04 -0.23 -0.55 8.47 7.89 1tvyA1 GLN 300 HA 0.07 0.13 0.44 -0.75 4.36 4.25 1tvyA1 GLN 300 HB2 0.19 -0.10 0.17 -0.04 2.15 2.38 1tvyA1 GLN 300 HB3 0.13 0.06 0.03 -0.04 2.02 2.20 1tvyA1 GLN 300 HG2 0.09 0.11 0.06 -0.04 2.40 2.62 1tvyA1 GLN 300 HG3 0.11 -0.05 0.05 -0.04 2.39 2.46 1tvyA1 GLN 300 HE21 0.15 0.32 -0.36 -0.04 6.97 7.04 1tvyA1 GLN 300 HE22 0.11 0.14 -0.16 -0.04 7.69 7.74 1tvyA1 PHE 301 H 0.26 0.59 -0.21 -0.55 8.34 8.43 1tvyA1 PHE 301 HA -0.12 0.01 0.30 -0.75 4.62 4.06 1tvyA1 PHE 301 HB2 -0.03 0.03 -0.04 -0.04 3.15 3.06 1tvyA1 PHE 301 HB3 -0.26 0.15 0.06 -0.04 3.06 2.98 1tvyA1 PHE 301 HD2 -1.02 0.04 -0.14 -0.04 7.28 6.13 1tvyA1 PHE 301 HE2 -2.04 0.01 -0.09 -0.04 7.38 5.22 1tvyA1 PHE 301 HZ -0.78 -0.04 -0.03 -0.04 7.32 6.42 1tvyA1 LEU 302 H 0.11 0.60 -0.11 -0.55 8.37 8.42 1tvyA1 LEU 302 HA -0.13 -0.05 0.40 -0.75 4.35 3.82 1tvyA1 LEU 302 HB2 0.07 0.07 0.14 -0.04 1.64 1.88 1tvyA1 LEU 302 HB3 0.04 -0.03 0.00 -0.04 1.64 1.61 1tvyA1 LEU 302 HG 0.24 0.21 0.06 -0.04 1.64 2.12 1tvyA1 LEU 302 HD13 0.16 -0.03 -0.08 -0.04 0.93 0.94 1tvyA1 LEU 302 HD23 0.16 -0.02 -0.03 -0.04 0.89 0.96 1tvyA1 SER 303 H -0.01 0.50 -0.27 -0.55 8.46 8.13 1tvyA1 SER 303 HA -0.03 0.01 0.39 -0.75 4.49 4.10 1tvyA1 SER 303 HB2 -0.01 -0.03 0.13 -0.04 3.95 3.99 1tvyA1 SER 303 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 1tvyA1 ILE 304 H -0.16 0.31 -0.40 -0.55 8.25 7.45 1tvyA1 ILE 304 HA -0.08 0.20 0.82 -0.75 4.18 4.37 1tvyA1 ILE 304 HB -0.10 -0.05 0.09 -0.04 1.89 1.79 1tvyA1 ILE 304 HG12 -0.23 0.14 0.09 -0.04 1.49 1.45 1tvyA1 ILE 304 HG13 -0.36 0.04 -0.16 -0.04 1.21 0.68 1tvyA1 ILE 304 HG23 -0.07 0.02 -0.19 -0.04 0.93 0.65 1tvyA1 ILE 304 HD13 -0.04 -0.06 -0.09 -0.04 0.88 0.65 1tvyA1 ASN 305 H -0.17 0.44 -0.30 -0.55 8.53 7.95 1tvyA1 ASN 305 HA -0.17 -0.01 0.31 -0.75 4.76 4.13 1tvyA1 ASN 305 HB2 -0.08 -0.01 -0.11 -0.04 2.88 2.64 1tvyA1 ASN 305 HB3 -0.10 0.37 0.11 -0.04 2.79 3.12 1tvyA1 ASN 305 HD21 -0.04 -0.23 -0.48 -0.04 7.03 6.24 1tvyA1 ASN 305 HD22 -0.05 0.63 -0.29 -0.04 7.74 7.99 1tvyA1 GLY 306 H -0.66 0.43 -0.12 -0.55 8.43 7.54 1tvyA1 GLY 306 HA2 -2.44 0.00 0.23 -0.51 4.01 1.29 1tvyA1 GLY 306 HA3 -0.95 -0.10 0.41 -0.51 4.01 2.86 1tvyA1 PHE 307 H -0.44 0.02 0.11 -0.55 8.34 7.47 1tvyA1 PHE 307 HA -0.25 0.22 0.74 -0.75 4.62 4.58 1tvyA1 PHE 307 HB2 -0.16 0.02 -0.02 -0.04 3.15 2.95 1tvyA1 PHE 307 HB3 -0.20 -0.04 0.07 -0.04 3.06 2.85 1tvyA1 PHE 307 HD2 -0.30 0.12 -0.24 -0.04 7.28 6.81 1tvyA1 PHE 307 HE2 -0.86 0.02 -0.12 -0.04 7.38 6.38 1tvyA1 PHE 307 HZ -0.36 0.01 -0.12 -0.04 7.32 6.81 1tvyA1 PRO 308 HA 0.02 0.27 0.36 -0.51 4.44 4.58 1tvyA1 PRO 308 HB2 0.26 -0.18 -0.07 -0.04 2.28 2.25 1tvyA1 PRO 308 HB3 0.12 0.18 0.01 -0.04 2.02 2.29 1tvyA1 PRO 308 HG2 -0.12 -0.12 0.00 -0.04 2.03 1.75 1tvyA1 PRO 308 HG3 -0.28 0.01 0.02 -0.04 2.03 1.74 1tvyA1 PRO 308 HD2 -0.15 0.02 0.18 -0.04 3.68 3.68 1tvyA1 PRO 308 HD3 -0.08 0.24 0.09 -0.04 3.65 3.86 1tvyA1 ASN 309 H 0.01 0.17 0.02 -0.55 8.53 8.19 1tvyA1 ASN 309 HA -0.13 0.11 0.72 -0.75 4.76 4.71 1tvyA1 ASN 309 HB2 0.01 0.03 -0.04 -0.04 2.88 2.84 1tvyA1 ASN 309 HB3 -0.04 0.04 0.07 -0.04 2.79 2.81 1tvyA1 ASN 309 HD21 0.01 0.33 -0.16 -0.04 7.03 7.17 1tvyA1 ASN 309 HD22 0.02 -0.07 -0.08 -0.04 7.74 7.57 1tvyA1 ASN 310 H 0.03 0.05 -0.09 -0.55 8.53 7.98 1tvyA1 ASN 310 HA -0.01 0.29 0.72 -0.75 4.76 5.00 1tvyA1 ASN 310 HB2 -0.05 0.01 0.04 -0.04 2.88 2.84 1tvyA1 ASN 310 HB3 0.00 -0.00 0.16 -0.04 2.79 2.91 1tvyA1 ASN 310 HD21 0.04 0.07 -0.03 -0.04 7.03 7.08 1tvyA1 ASN 310 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1tvyA1 TYR 311 H -0.10 0.14 -0.56 -0.55 8.29 7.23 1tvyA1 TYR 311 HA -0.04 0.18 0.88 -0.75 4.56 4.83 1tvyA1 TYR 311 HB2 -0.18 -0.08 0.05 -0.04 3.06 2.81 1tvyA1 TYR 311 HB3 -0.11 0.08 -0.03 -0.04 2.98 2.88 1tvyA1 TYR 311 HD2 -0.09 0.01 -0.16 -0.04 7.15 6.86 1tvyA1 TYR 311 HE2 -0.05 0.04 -0.13 -0.04 6.85 6.66 1tvyA1 TRP 312 H 0.23 0.19 0.04 -0.55 7.97 7.89 1tvyA1 TRP 312 HA 0.07 0.20 0.82 -0.75 4.62 4.96 1tvyA1 TRP 312 HB2 0.03 -0.05 0.08 -0.04 3.23 3.24 1tvyA1 TRP 312 HB3 0.05 0.01 -0.03 -0.04 3.23 3.21 1tvyA1 TRP 312 HD1 -0.02 0.06 -0.10 -0.04 7.22 7.12 1tvyA1 TRP 312 HE1 -0.00 -0.01 -0.06 -0.04 10.20 10.09 1tvyA1 TRP 312 HE3 0.02 0.08 -0.20 -0.04 7.59 7.46 1tvyA1 TRP 312 HZ2 0.01 0.04 -0.19 -0.04 7.44 7.27 1tvyA1 TRP 312 HZ3 -0.01 0.14 -0.15 -0.04 7.13 7.07 1tvyA1 TRP 312 HH2 0.01 0.24 -0.43 -0.04 7.19 6.97 1tvyA1 GLY 313 H 0.30 0.69 0.25 -0.55 8.43 9.12 1tvyA1 GLY 313 HA2 0.28 -0.08 0.36 -0.51 4.01 4.06 1tvyA1 GLY 313 HA3 0.25 0.19 0.62 -0.51 4.01 4.56 1tvyA1 TRP 314 H 0.38 0.48 -0.26 -0.55 7.97 8.04 1tvyA1 TRP 314 HA 0.09 -0.01 0.43 -0.75 4.62 4.38 1tvyA1 TRP 314 HB2 0.07 0.29 0.01 -0.04 3.23 3.56 1tvyA1 TRP 314 HB3 0.07 -0.09 -0.21 -0.04 3.23 2.96 1tvyA1 TRP 314 HD1 0.06 0.03 0.03 -0.04 7.22 7.29 1tvyA1 TRP 314 HE1 0.08 0.02 0.00 -0.04 10.20 10.26 1tvyA1 TRP 314 HE3 0.05 -0.08 -0.24 -0.04 7.59 7.28 1tvyA1 TRP 314 HZ2 0.10 0.04 -0.01 -0.04 7.44 7.52 1tvyA1 TRP 314 HZ3 0.07 0.02 -0.03 -0.04 7.13 7.15 1tvyA1 TRP 314 HH2 0.10 0.04 -0.01 -0.04 7.19 7.28 1tvyA1 GLY 315 H -0.67 0.06 0.15 -0.55 8.43 7.42 1tvyA1 GLY 315 HA2 -1.01 -0.05 0.40 -0.51 4.01 2.85 1tvyA1 GLY 315 HA3 -0.54 0.20 0.57 -0.51 4.01 3.73 1tvyA1 GLY 316 H -0.34 0.16 0.12 -0.55 8.43 7.82 1tvyA1 GLY 316 HA2 -0.17 0.04 0.38 -0.51 4.01 3.76 1tvyA1 GLY 316 HA3 -0.10 0.21 0.34 -0.51 4.01 3.95 1tvyA1 GLU 317 H -0.33 0.31 -0.50 -0.55 8.60 7.54 1tvyA1 GLU 317 HA -1.22 0.13 0.35 -0.75 4.29 2.80 1tvyA1 GLU 317 HB2 -0.44 0.07 0.07 -0.04 2.09 1.75 1tvyA1 GLU 317 HB3 -0.31 0.12 0.07 -0.04 1.99 1.84 1tvyA1 GLU 317 HG2 -0.33 0.10 -0.35 -0.04 2.34 1.72 1tvyA1 GLU 317 HG3 -0.22 -0.07 -0.04 -0.04 2.34 1.97 1tvyA1 ASP 318 H -0.31 0.00 -0.28 -0.55 8.40 7.26 1tvyA1 ASP 318 HA -0.27 0.20 0.42 -0.75 4.63 4.22 1tvyA1 ASP 318 HB2 -0.24 0.08 -0.33 -0.04 2.71 2.18 1tvyA1 ASP 318 HB3 -0.25 0.04 -0.06 -0.04 2.70 2.39 1tvyA1 ASP 319 H -0.20 0.08 -0.32 -0.55 8.40 7.41 1tvyA1 ASP 319 HA -0.05 0.15 0.50 -0.75 4.63 4.48 1tvyA1 ASP 319 HB2 -0.08 0.09 0.10 -0.04 2.71 2.78 1tvyA1 ASP 319 HB3 -0.03 0.07 0.02 -0.04 2.70 2.72 1tvyA1 ASP 320 H -0.29 0.36 -0.18 -0.55 8.40 7.74 1tvyA1 ASP 320 HA -0.06 0.07 0.45 -0.75 4.63 4.33 1tvyA1 ASP 320 HB2 -0.40 -0.03 0.06 -0.04 2.71 2.30 1tvyA1 ASP 320 HB3 -0.46 0.12 0.15 -0.04 2.70 2.48 1tvyA1 ILE 321 H -0.29 0.39 -0.14 -0.55 8.25 7.66 1tvyA1 ILE 321 HA -0.21 0.12 0.37 -0.75 4.18 3.71 1tvyA1 ILE 321 HB -0.29 0.05 0.12 -0.04 1.89 1.73 1tvyA1 ILE 321 HG12 -0.56 0.05 0.04 -0.04 1.49 0.98 1tvyA1 ILE 321 HG13 -0.46 0.10 0.13 -0.04 1.21 0.94 1tvyA1 ILE 321 HG23 -0.32 0.01 -0.15 -0.04 0.93 0.43 1tvyA1 ILE 321 HD13 -1.29 -0.04 -0.07 -0.04 0.88 -0.56 1tvyA1 TYR 322 H -0.13 0.38 -0.28 -0.55 8.29 7.71 1tvyA1 TYR 322 HA -0.60 0.04 0.35 -0.75 4.56 3.59 1tvyA1 TYR 322 HB2 -0.28 0.02 0.12 -0.04 3.06 2.88 1tvyA1 TYR 322 HB3 -0.21 0.03 0.18 -0.04 2.98 2.95 1tvyA1 TYR 322 HD2 -0.29 0.00 -0.15 -0.04 7.15 6.67 1tvyA1 TYR 322 HE2 -0.13 -0.00 -0.05 -0.04 6.85 6.62 1tvyA1 ASN 323 H -0.08 0.61 -0.17 -0.55 8.53 8.34 1tvyA1 ASN 323 HA -0.40 -0.03 0.37 -0.75 4.76 3.94 1tvyA1 ASN 323 HB2 -0.08 0.14 0.24 -0.04 2.88 3.15 1tvyA1 ASN 323 HB3 -0.27 -0.10 0.04 -0.04 2.79 2.42 1tvyA1 ASN 323 HD21 -0.00 -0.09 -0.01 -0.04 7.03 6.89 1tvyA1 ASN 323 HD22 0.03 -0.03 0.12 -0.04 7.74 7.81 1tvyA1 ARG 324 H -0.17 0.51 -0.24 -0.55 8.46 8.02 1tvyA1 ARG 324 HA 0.09 -0.01 0.39 -0.75 4.34 4.05 1tvyA1 ARG 324 HB2 -0.11 0.08 0.16 -0.04 1.90 1.99 1tvyA1 ARG 324 HB3 -0.05 0.05 0.05 -0.04 1.80 1.80 1tvyA1 ARG 324 HG2 0.04 -0.08 0.02 -0.04 1.67 1.60 1tvyA1 ARG 324 HG3 -0.04 0.14 -0.01 -0.04 1.67 1.72 1tvyA1 ARG 324 HD2 -0.05 -0.09 0.02 -0.04 3.22 3.06 1tvyA1 ARG 324 HD3 -0.05 0.36 0.06 -0.04 3.22 3.54 1tvyA1 LEU 325 H -0.32 0.49 -0.15 -0.55 8.37 7.85 1tvyA1 LEU 325 HA -0.16 0.03 0.33 -0.75 4.35 3.80 1tvyA1 LEU 325 HB2 -0.58 0.12 0.07 -0.04 1.64 1.22 1tvyA1 LEU 325 HB3 -0.29 -0.06 -0.10 -0.04 1.64 1.15 1tvyA1 LEU 325 HG -0.37 0.31 0.06 -0.04 1.64 1.61 1tvyA1 LEU 325 HD13 -0.74 -0.03 -0.11 -0.04 0.93 0.00 1tvyA1 LEU 325 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 1tvyA1 ALA 326 H -0.50 0.45 -0.17 -0.55 8.40 7.63 1tvyA1 ALA 326 HA -0.24 0.21 0.49 -0.75 4.34 4.04 1tvyA1 ALA 326 HB3 -0.46 -0.00 0.08 -0.04 1.41 0.99 1tvyA1 PHE 327 H -0.20 0.51 -0.18 -0.55 8.34 7.92 1tvyA1 PHE 327 HA -0.06 -0.01 0.50 -0.75 4.62 4.30 1tvyA1 PHE 327 HB2 -0.08 0.15 0.17 -0.04 3.15 3.35 1tvyA1 PHE 327 HB3 -0.05 -0.04 0.05 -0.04 3.06 2.98 1tvyA1 PHE 327 HD2 -0.05 0.03 -0.10 -0.04 7.28 7.12 1tvyA1 PHE 327 HE2 -0.03 -0.12 -0.05 -0.04 7.38 7.15 1tvyA1 PHE 327 HZ -0.03 -0.04 0.01 -0.04 7.32 7.22 1tvyA1 ARG 328 H -0.00 0.38 -0.35 -0.55 8.46 7.93 1tvyA1 ARG 328 HA 0.02 0.08 0.64 -0.75 4.34 4.33 1tvyA1 ARG 328 HB2 -0.04 0.08 0.08 -0.04 1.90 1.98 1tvyA1 ARG 328 HB3 -0.02 -0.08 0.10 -0.04 1.80 1.76 1tvyA1 ARG 328 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.59 1tvyA1 ARG 328 HG3 -0.03 -0.06 -0.26 -0.04 1.67 1.27 1tvyA1 ARG 328 HD2 -0.01 -0.05 0.04 -0.04 3.22 3.16 1tvyA1 ARG 328 HD3 -0.02 0.29 0.13 -0.04 3.22 3.58 1tvyA1 GLY 329 H -0.01 0.36 -0.62 -0.55 8.43 7.62 1tvyA1 GLY 329 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 1tvyA1 GLY 329 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.90 1tvyA1 MET 330 H -0.09 0.60 0.03 -0.55 8.47 8.47 1tvyA1 MET 330 HA -0.03 0.14 0.90 -0.75 4.52 4.78 1tvyA1 MET 330 HB2 -0.10 0.05 0.05 -0.04 2.15 2.11 1tvyA1 MET 330 HB3 -0.04 -0.04 0.17 -0.04 2.03 2.08 1tvyA1 MET 330 HG2 -0.00 0.01 -0.00 -0.04 2.63 2.59 1tvyA1 MET 330 HG3 -0.03 0.11 -0.19 -0.04 2.56 2.41 1tvyA1 MET 330 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.03 1tvyA1 SER 331 H -0.03 0.17 0.20 -0.55 8.46 8.25 1tvyA1 SER 331 HA -0.09 0.16 0.77 -0.75 4.49 4.59 1tvyA1 SER 331 HB2 0.00 -0.03 -0.06 -0.04 3.95 3.83 1tvyA1 SER 331 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 1tvyA1 VAL 332 H 0.02 0.15 0.11 -0.55 8.24 7.96 1tvyA1 VAL 332 HA 0.08 0.33 0.95 -0.75 4.13 4.73 1tvyA1 VAL 332 HB 0.15 -0.03 0.09 -0.04 2.12 2.29 1tvyA1 VAL 332 HG13 0.31 0.01 -0.20 -0.04 0.97 1.05 1tvyA1 VAL 332 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.73 1tvyA1 SER 333 H 0.09 0.91 0.27 -0.55 8.46 9.19 1tvyA1 SER 333 HA 0.00 0.07 0.75 -0.75 4.49 4.57 1tvyA1 SER 333 HB2 0.02 -0.08 -0.02 -0.04 3.95 3.83 1tvyA1 SER 333 HB3 -0.00 0.16 -0.01 -0.04 3.93 4.04 1tvyA1 ARG 334 H -0.05 0.19 0.19 -0.55 8.46 8.23 1tvyA1 ARG 334 HA -0.09 0.30 0.85 -0.75 4.34 4.65 1tvyA1 ARG 334 HB2 0.00 -0.11 -0.01 -0.04 1.90 1.74 1tvyA1 ARG 334 HB3 -0.01 0.13 0.04 -0.04 1.80 1.92 1tvyA1 ARG 334 HG2 0.15 0.09 -0.04 -0.04 1.67 1.83 1tvyA1 ARG 334 HG3 0.10 -0.04 -0.44 -0.04 1.67 1.25 1tvyA1 ARG 334 HD2 0.08 -0.07 -0.06 -0.04 3.22 3.14 1tvyA1 ARG 334 HD3 0.11 0.00 -0.05 -0.04 3.22 3.23 1tvyA1 PRO 335 HA -0.08 0.04 0.53 -0.51 4.44 4.42 1tvyA1 PRO 335 HB2 -0.04 -0.05 -0.04 -0.04 2.28 2.10 1tvyA1 PRO 335 HB3 -0.08 0.05 0.05 -0.04 2.02 2.00 1tvyA1 PRO 335 HG2 -0.07 -0.03 -0.08 -0.04 2.03 1.81 1tvyA1 PRO 335 HG3 -0.08 0.13 0.05 -0.04 2.03 2.10 1tvyA1 PRO 335 HD2 -0.11 0.21 0.29 -0.04 3.68 4.03 1tvyA1 PRO 335 HD3 -0.17 0.14 0.13 -0.04 3.65 3.71 1tvyA1 ASN 336 H -0.04 0.06 0.13 -0.55 8.53 8.14 1tvyA1 ASN 336 HA -0.03 0.19 0.44 -0.75 4.76 4.61 1tvyA1 ASN 336 HB2 -0.03 0.01 0.14 -0.04 2.88 2.96 1tvyA1 ASN 336 HB3 -0.03 0.09 0.13 -0.04 2.79 2.95 1tvyA1 ASN 336 HD21 -0.05 0.01 0.03 -0.04 7.03 6.98 1tvyA1 ASN 336 HD22 -0.03 0.10 0.05 -0.04 7.74 7.81 1tvyA1 ALA 337 H -0.03 0.17 0.12 -0.55 8.40 8.11 1tvyA1 ALA 337 HA -0.04 0.12 0.19 -0.75 4.34 3.86 1tvyA1 ALA 337 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1tvyA1 VAL 338 H -0.07 -0.03 -0.52 -0.55 8.24 7.06 1tvyA1 VAL 338 HA -0.16 0.20 0.65 -0.75 4.13 4.07 1tvyA1 VAL 338 HB -0.08 -0.09 0.09 -0.04 2.12 1.99 1tvyA1 VAL 338 HG13 -0.10 0.02 -0.15 -0.04 0.97 0.70 1tvyA1 VAL 338 HG23 -0.07 0.01 -0.03 -0.04 0.95 0.81 1tvyA1 ILE 339 H -0.07 0.05 -0.01 -0.55 8.25 7.67 1tvyA1 ILE 339 HA -0.07 0.11 0.42 -0.75 4.18 3.88 1tvyA1 ILE 339 HB 0.01 -0.03 -0.01 -0.04 1.89 1.82 1tvyA1 ILE 339 HG12 -0.04 -0.14 0.04 -0.04 1.49 1.31 1tvyA1 ILE 339 HG13 -0.03 0.18 -0.32 -0.04 1.21 1.00 1tvyA1 ILE 339 HG23 -0.10 -0.01 -0.01 -0.04 0.93 0.77 1tvyA1 ILE 339 HD13 0.02 0.01 -0.14 -0.04 0.88 0.73 1tvyA1 GLY 340 H -0.07 0.26 -0.55 -0.55 8.43 7.53 1tvyA1 GLY 340 HA2 -0.03 0.18 0.59 -0.51 4.01 4.24 1tvyA1 GLY 340 HA3 -0.06 0.02 0.15 -0.51 4.01 3.61 1tvyA1 LYS 341 H -0.12 0.27 -0.53 -0.55 8.42 7.48 1tvyA1 LYS 341 HA -0.09 0.22 0.53 -0.75 4.32 4.24 1tvyA1 LYS 341 HB2 -0.21 -0.05 0.08 -0.04 1.87 1.65 1tvyA1 LYS 341 HB3 -0.35 -0.08 0.06 -0.04 1.79 1.38 1tvyA1 LYS 341 HG2 -0.53 0.09 0.13 -0.04 1.46 1.11 1tvyA1 LYS 341 HG3 -0.33 0.41 0.25 -0.04 1.46 1.74 1tvyA1 LYS 341 HD2 -2.52 -0.07 0.03 -0.04 1.69 -0.92 1tvyA1 LYS 341 HD3 -0.86 -0.03 0.07 -0.04 1.68 0.82 1tvyA1 LYS 341 HE2 -0.30 0.03 0.05 -0.04 2.99 2.74 1tvyA1 LYS 341 HE3 -0.35 -0.03 0.01 -0.04 2.99 2.58 1tvyA1 THR 342 H 0.14 0.56 0.35 -0.55 8.28 8.78 1tvyA1 THR 342 HA 0.04 0.12 0.69 -0.75 4.39 4.48 1tvyA1 THR 342 HB 0.07 0.04 -0.26 -0.04 4.32 4.12 1tvyA1 THR 342 HG23 0.04 0.02 -0.48 -0.04 1.22 0.76 1tvyA1 ARG 343 H 0.07 0.68 0.25 -0.55 8.46 8.91 1tvyA1 ARG 343 HA 0.13 -0.01 1.11 -0.75 4.34 4.82 1tvyA1 ARG 343 HB2 0.14 0.04 0.04 -0.04 1.90 2.08 1tvyA1 ARG 343 HB3 0.25 0.03 -0.04 -0.04 1.80 2.00 1tvyA1 ARG 343 HG2 0.10 -0.04 -0.11 -0.04 1.67 1.58 1tvyA1 ARG 343 HG3 -0.00 0.05 -0.09 -0.04 1.67 1.59 1tvyA1 ARG 343 HD2 -0.22 0.15 0.01 -0.04 3.22 3.11 1tvyA1 ARG 343 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.11 1tvyA1 HIS 344 H 0.15 0.07 0.22 -0.55 8.41 8.30 1tvyA1 HIS 344 HA -0.04 0.39 0.91 -0.75 4.63 5.14 1tvyA1 HIS 344 HB2 -0.05 -0.06 0.01 -0.04 3.26 3.12 1tvyA1 HIS 344 HB3 -0.09 -0.08 0.08 -0.04 3.20 3.07 1tvyA1 HIS 344 HD2 -0.18 -0.07 -0.24 -0.04 6.97 6.43 1tvyA1 HIS 344 HE1 0.29 -0.07 -0.04 -0.04 7.75 7.89 1tvyA1 ILE 345 H -0.65 0.49 0.22 -0.55 8.25 7.76 1tvyA1 ILE 345 HA -0.73 0.03 0.57 -0.75 4.18 3.29 1tvyA1 ILE 345 HB -0.96 -0.07 0.16 -0.04 1.89 0.97 1tvyA1 ILE 345 HG12 -2.65 -0.01 -0.08 -0.04 1.49 -1.29 1tvyA1 ILE 345 HG13 -0.89 0.14 -0.03 -0.04 1.21 0.39 1tvyA1 ILE 345 HG23 -0.54 0.03 -0.08 -0.04 0.93 0.30 1tvyA1 ILE 345 HD13 -0.41 -0.01 0.00 -0.04 0.88 0.42 1tvyA1 ARG 346 H -0.16 0.13 0.17 -0.55 8.46 8.05 1tvyA1 ARG 346 HA -0.15 0.01 0.39 -0.75 4.34 3.83 1tvyA1 ARG 346 HB2 -0.04 -0.02 0.14 -0.04 1.90 1.93 1tvyA1 ARG 346 HB3 -0.05 0.02 -0.02 -0.04 1.80 1.70 1tvyA1 ARG 346 HG2 -0.04 0.01 0.04 -0.04 1.67 1.64 1tvyA1 ARG 346 HG3 -0.02 0.04 0.09 -0.04 1.67 1.74 1tvyA1 ARG 346 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 1tvyA1 ARG 346 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 1tvyA1 HIS 347 H -0.33 0.25 0.26 -0.55 8.41 8.04 1tvyA1 HIS 347 HA 0.01 0.07 0.62 -0.75 4.63 4.58 1tvyA1 HIS 347 HB2 0.08 -0.02 0.12 -0.04 3.26 3.40 1tvyA1 HIS 347 HB3 0.12 0.08 -0.19 -0.04 3.20 3.16 1tvyA1 HIS 347 HD2 -0.33 0.23 0.01 -0.04 6.97 6.83 1tvyA1 HIS 347 HE1 0.09 -0.09 -0.09 -0.04 7.75 7.62 1tvyA1 SER 348 H 0.13 0.10 0.15 -0.55 8.46 8.29 1tvyA1 SER 348 HA 0.01 0.10 0.67 -0.75 4.49 4.51 1tvyA1 SER 348 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 1tvyA1 SER 348 HB3 0.01 -0.00 0.10 -0.04 3.93 3.99 1tvyA1 ARG 349 H -0.01 0.06 0.14 -0.55 8.46 8.11 1tvyA1 ARG 349 HA 0.04 0.09 0.44 -0.75 4.34 4.15 1tvyA1 ARG 349 HB2 -0.10 0.00 0.12 -0.04 1.90 1.89 1tvyA1 ARG 349 HB3 -0.05 -0.02 0.02 -0.04 1.80 1.70 1tvyA1 ARG 349 HG2 -0.11 -0.03 -0.01 -0.04 1.67 1.47 1tvyA1 ARG 349 HG3 -0.06 0.05 0.02 -0.04 1.67 1.64 1tvyA1 ARG 349 HD2 -0.22 0.13 0.09 -0.04 3.22 3.19 1tvyA1 ARG 349 HD3 -0.20 -0.00 0.06 -0.04 3.22 3.04 1tvyA1 ASP 350 H -0.02 0.14 0.13 -0.55 8.40 8.10 1tvyA1 ASP 350 HA -0.04 0.18 0.93 -0.75 4.63 4.94 1tvyA1 ASP 350 HB2 -0.09 -0.08 0.06 -0.04 2.71 2.56 1tvyA1 ASP 350 HB3 -0.09 0.15 -0.01 -0.04 2.70 2.71 1tvyA1 LYS 351 H -0.02 0.16 0.13 -0.55 8.42 8.14 1tvyA1 LYS 351 HA 0.01 -0.00 0.42 -0.75 4.32 4.00 1tvyA1 LYS 351 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 1tvyA1 LYS 351 HB3 0.02 0.06 -0.02 -0.04 1.79 1.81 1tvyA1 LYS 351 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 1tvyA1 LYS 351 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1tvyA1 LYS 351 HD2 0.01 -0.05 0.06 -0.04 1.69 1.68 1tvyA1 LYS 351 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 1tvyA1 LYS 351 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1tvyA1 LYS 351 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1tvyA1 LYS 352 H 0.05 0.09 0.18 -0.55 8.42 8.19 1tvyA1 LYS 352 HA 0.09 -0.02 0.35 -0.75 4.32 3.99 1tvyA1 LYS 352 HB2 0.09 0.29 -0.01 -0.04 1.87 2.21 1tvyA1 LYS 352 HB3 0.14 0.06 -0.04 -0.04 1.79 1.91 1tvyA1 LYS 352 HG2 0.05 -0.15 -0.32 -0.04 1.46 1.00 1tvyA1 LYS 352 HG3 0.07 0.23 -0.12 -0.04 1.46 1.59 1tvyA1 LYS 352 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.65 1tvyA1 LYS 352 HD3 0.06 -0.12 0.06 -0.04 1.68 1.65 1tvyA1 LYS 352 HE2 0.03 -0.07 0.01 -0.04 2.99 2.92 1tvyA1 LYS 352 HE3 0.03 0.14 0.05 -0.04 2.99 3.17 1tvyA1 ASN 353 H 0.08 0.30 -0.25 -0.55 8.53 8.12 1tvyA1 ASN 353 HA 0.24 0.06 0.62 -0.75 4.76 4.92 1tvyA1 ASN 353 HB2 0.10 0.09 -0.12 -0.04 2.88 2.91 1tvyA1 ASN 353 HB3 0.07 0.02 0.11 -0.04 2.79 2.95 1tvyA1 ASN 353 HD21 0.28 -0.07 -0.03 -0.04 7.03 7.16 1tvyA1 ASN 353 HD22 0.09 0.03 0.03 -0.04 7.74 7.85 1tvyA1 GLU 354 H 0.12 0.06 0.07 -0.55 8.60 8.30 1tvyA1 GLU 354 HA 0.02 0.13 0.58 -0.75 4.29 4.27 1tvyA1 GLU 354 HB2 0.08 0.01 0.09 -0.04 2.09 2.23 1tvyA1 GLU 354 HB3 0.05 0.12 0.13 -0.04 1.99 2.25 1tvyA1 GLU 354 HG2 0.03 0.06 0.07 -0.04 2.34 2.46 1tvyA1 GLU 354 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 1tvyA1 PRO 355 HA 0.52 0.11 0.46 -0.51 4.44 5.02 1tvyA1 PRO 355 HB2 0.13 0.01 0.06 -0.04 2.28 2.44 1tvyA1 PRO 355 HB3 0.27 0.04 0.04 -0.04 2.02 2.33 1tvyA1 PRO 355 HG2 -0.10 0.05 0.09 -0.04 2.03 2.03 1tvyA1 PRO 355 HG3 -0.35 0.03 0.10 -0.04 2.03 1.76 1tvyA1 PRO 355 HD2 -0.01 0.09 0.23 -0.04 3.68 3.96 1tvyA1 PRO 355 HD3 -0.13 0.12 0.26 -0.04 3.65 3.87 1tvyA1 ASN 356 H 0.27 0.74 0.27 -0.55 8.53 9.26 1tvyA1 ASN 356 HA 0.14 0.16 0.69 -0.75 4.76 5.00 1tvyA1 ASN 356 HB2 0.17 0.24 -0.02 -0.04 2.88 3.23 1tvyA1 ASN 356 HB3 0.10 -0.01 0.07 -0.04 2.79 2.91 1tvyA1 ASN 356 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1tvyA1 ASN 356 HD22 0.11 0.05 -0.08 -0.04 7.74 7.79 1tvyA1 PRO 357 HA 0.19 0.06 0.37 -0.51 4.44 4.55 1tvyA1 PRO 357 HB2 0.12 0.03 0.02 -0.04 2.28 2.41 1tvyA1 PRO 357 HB3 0.13 0.05 0.11 -0.04 2.02 2.26 1tvyA1 PRO 357 HG2 0.08 -0.01 0.07 -0.04 2.03 2.12 1tvyA1 PRO 357 HG3 0.08 0.06 0.08 -0.04 2.03 2.21 1tvyA1 PRO 357 HD2 0.10 0.09 0.30 -0.04 3.68 4.13 1tvyA1 PRO 357 HD3 0.11 0.34 0.28 -0.04 3.65 4.33 1tvyA1 GLN 358 H 0.05 0.14 -0.35 -0.55 8.47 7.76 1tvyA1 GLN 358 HA 0.08 0.16 0.62 -0.75 4.36 4.47 1tvyA1 GLN 358 HB2 -0.01 0.05 -0.03 -0.04 2.15 2.11 1tvyA1 GLN 358 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.06 1tvyA1 GLN 358 HG2 0.04 0.03 -0.03 -0.04 2.40 2.39 1tvyA1 GLN 358 HG3 0.05 -0.03 0.00 -0.04 2.39 2.37 1tvyA1 GLN 358 HE21 0.01 0.04 -0.00 -0.04 6.97 6.97 1tvyA1 GLN 358 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1tvyA1 ARG 359 H -0.10 0.55 -0.28 -0.55 8.46 8.08 1tvyA1 ARG 359 HA -0.00 0.03 0.23 -0.75 4.34 3.84 1tvyA1 ARG 359 HB2 -0.06 -0.14 -0.10 -0.04 1.90 1.56 1tvyA1 ARG 359 HB3 -0.04 0.13 0.01 -0.04 1.80 1.86 1tvyA1 ARG 359 HG2 -0.66 0.27 0.06 -0.04 1.67 1.29 1tvyA1 ARG 359 HG3 -0.97 -0.05 -0.15 -0.04 1.67 0.46 1tvyA1 ARG 359 HD2 -0.22 -0.27 -0.32 -0.04 3.22 2.37 1tvyA1 ARG 359 HD3 -0.08 0.21 0.05 -0.04 3.22 3.37 1tvyA1 PHE 360 H -0.47 0.23 -0.26 -0.55 8.34 7.28 1tvyA1 PHE 360 HA 0.06 0.04 0.35 -0.75 4.62 4.31 1tvyA1 PHE 360 HB2 0.05 0.02 0.07 -0.04 3.15 3.25 1tvyA1 PHE 360 HB3 0.04 0.04 0.00 -0.04 3.06 3.09 1tvyA1 PHE 360 HD2 0.05 0.08 0.02 -0.04 7.28 7.39 1tvyA1 PHE 360 HE2 0.08 0.01 -0.01 -0.04 7.38 7.41 1tvyA1 PHE 360 HZ 0.11 -0.00 -0.03 -0.04 7.32 7.36 1tvyA1 ASP 361 H 0.20 0.20 -0.09 -0.55 8.40 8.16 1tvyA1 ASP 361 HA 0.17 0.15 0.69 -0.75 4.63 4.89 1tvyA1 ASP 361 HB2 0.22 0.03 0.08 -0.04 2.71 3.00 1tvyA1 ASP 361 HB3 0.16 -0.02 0.06 -0.04 2.70 2.86 1tvyA1 ARG 362 H 0.08 0.39 -0.28 -0.55 8.46 8.09 1tvyA1 ARG 362 HA 0.06 0.07 0.37 -0.75 4.34 4.09 1tvyA1 ARG 362 HB2 -0.07 0.02 0.05 -0.04 1.90 1.86 1tvyA1 ARG 362 HB3 -0.26 -0.04 -0.13 -0.04 1.80 1.33 1tvyA1 ARG 362 HG2 -0.15 -0.00 -0.03 -0.04 1.67 1.45 1tvyA1 ARG 362 HG3 -0.11 0.07 -0.05 -0.04 1.67 1.54 1tvyA1 ARG 362 HD2 -0.55 -0.09 -0.16 -0.04 3.22 2.39 1tvyA1 ARG 362 HD3 -0.88 -0.02 -0.13 -0.04 3.22 2.14 1tvyA1 ILE 363 H 0.15 0.64 -0.10 -0.55 8.25 8.40 1tvyA1 ILE 363 HA 0.17 0.02 0.36 -0.75 4.18 3.98 1tvyA1 ILE 363 HB 0.04 -0.03 -0.02 -0.04 1.89 1.83 1tvyA1 ILE 363 HG12 0.10 0.26 0.20 -0.04 1.49 2.00 1tvyA1 ILE 363 HG13 0.06 0.04 -0.21 -0.04 1.21 1.06 1tvyA1 ILE 363 HG23 0.07 0.02 0.04 -0.04 0.93 1.03 1tvyA1 ILE 363 HD13 0.04 -0.05 -0.03 -0.04 0.88 0.79 1tvyA1 ALA 364 H 0.10 0.22 -0.48 -0.55 8.40 7.69 1tvyA1 ALA 364 HA -0.03 0.05 0.49 -0.75 4.34 4.10 1tvyA1 ALA 364 HB3 -0.07 0.02 0.12 -0.04 1.41 1.44 1tvyA1 HIS 365 H 0.13 0.41 -0.64 -0.55 8.41 7.77 1tvyA1 HIS 365 HA 0.06 0.16 0.92 -0.75 4.63 5.01 1tvyA1 HIS 365 HB2 0.03 0.12 0.10 -0.04 3.26 3.47 1tvyA1 HIS 365 HB3 0.02 -0.11 0.18 -0.04 3.20 3.25 1tvyA1 HIS 365 HD2 0.01 -0.04 0.02 -0.04 6.97 6.91 1tvyA1 HIS 365 HE1 0.03 -0.07 -0.04 -0.04 7.75 7.64 1tvyA1 THR 366 H 0.15 0.37 -0.15 -0.55 8.28 8.10 1tvyA1 THR 366 HA 0.14 0.03 0.38 -0.75 4.39 4.19 1tvyA1 THR 366 HB 0.35 0.02 0.07 -0.04 4.32 4.72 1tvyA1 THR 366 HG23 0.15 0.03 -0.07 -0.04 1.22 1.29 1tvyA1 LYS 367 H 0.15 0.13 -0.22 -0.55 8.42 7.93 1tvyA1 LYS 367 HA -0.62 0.11 0.32 -0.75 4.32 3.37 1tvyA1 LYS 367 HB2 -0.52 0.01 0.08 -0.04 1.87 1.40 1tvyA1 LYS 367 HB3 -0.21 -0.02 0.01 -0.04 1.79 1.53 1tvyA1 LYS 367 HG2 -0.53 0.03 0.02 -0.04 1.46 0.94 1tvyA1 LYS 367 HG3 -1.17 0.03 0.04 -0.04 1.46 0.32 1tvyA1 LYS 367 HD2 -0.18 -0.02 -0.10 -0.04 1.69 1.35 1tvyA1 LYS 367 HD3 -0.24 0.02 -0.02 -0.04 1.68 1.40 1tvyA1 LYS 367 HE2 -0.13 -0.01 0.00 -0.04 2.99 2.81 1tvyA1 LYS 367 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.83 1tvyA1 GLU 368 H 0.00 0.16 -0.30 -0.55 8.60 7.91 1tvyA1 GLU 368 HA -0.06 0.14 0.60 -0.75 4.29 4.22 1tvyA1 GLU 368 HB2 0.06 0.07 0.08 -0.04 2.09 2.26 1tvyA1 GLU 368 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1tvyA1 GLU 368 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 1tvyA1 GLU 368 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 1tvyA1 THR 369 H 0.03 0.33 -0.13 -0.55 8.28 7.97 1tvyA1 THR 369 HA 0.01 0.22 1.08 -0.75 4.39 4.94 1tvyA1 THR 369 HB 0.03 -0.09 0.07 -0.04 4.32 4.29 1tvyA1 THR 369 HG23 0.03 0.01 -0.07 -0.04 1.22 1.14 1tvyA1 MET 370 H 0.01 0.57 0.03 -0.55 8.47 8.54 1tvyA1 MET 370 HA 0.01 0.11 0.34 -0.75 4.52 4.23 1tvyA1 MET 370 HB2 -0.01 0.17 0.05 -0.04 2.15 2.32 1tvyA1 MET 370 HB3 0.04 -0.08 0.09 -0.04 2.03 2.04 1tvyA1 MET 370 HG2 -0.03 0.11 0.05 -0.04 2.63 2.73 1tvyA1 MET 370 HG3 -0.03 0.00 -0.17 -0.04 2.56 2.33 1tvyA1 MET 370 HE3 0.00 0.08 -0.01 -0.04 2.10 2.13 1tvyA1 LEU 371 H -0.03 0.11 -0.40 -0.55 8.37 7.51 1tvyA1 LEU 371 HA -0.03 0.13 0.34 -0.75 4.35 4.03 1tvyA1 LEU 371 HB2 -0.03 -0.00 -0.01 -0.04 1.64 1.56 1tvyA1 LEU 371 HB3 -0.02 -0.02 -0.09 -0.04 1.64 1.46 1tvyA1 LEU 371 HG -0.05 0.05 -0.01 -0.04 1.64 1.59 1tvyA1 LEU 371 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1tvyA1 LEU 371 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 1tvyA1 SER 372 H -0.01 0.16 -0.22 -0.55 8.46 7.84 1tvyA1 SER 372 HA -0.01 0.19 0.82 -0.75 4.49 4.74 1tvyA1 SER 372 HB2 -0.00 0.03 0.06 -0.04 3.95 4.00 1tvyA1 SER 372 HB3 0.00 -0.04 -0.00 -0.04 3.93 3.85 1tvyA1 ASP 373 H 0.00 0.55 -0.05 -0.55 8.40 8.36 1tvyA1 ASP 373 HA 0.01 0.15 1.02 -0.75 4.63 5.06 1tvyA1 ASP 373 HB2 0.02 -0.01 0.01 -0.04 2.71 2.69 1tvyA1 ASP 373 HB3 0.03 0.08 0.09 -0.04 2.70 2.86 1tvyA1 GLY 374 H -0.00 0.20 0.03 -0.55 8.43 8.11 1tvyA1 GLY 374 HA2 -0.04 0.24 0.27 -0.51 4.01 3.96 1tvyA1 GLY 374 HA3 -0.08 0.46 0.50 -0.51 4.01 4.38 1tvyA1 LEU 375 H -0.15 0.78 0.10 -0.55 8.37 8.55 1tvyA1 LEU 375 HA 0.00 -0.00 0.36 -0.75 4.35 3.95 1tvyA1 LEU 375 HB2 -0.21 0.00 -0.18 -0.04 1.64 1.21 1tvyA1 LEU 375 HB3 -0.08 -0.00 -0.04 -0.04 1.64 1.47 1tvyA1 LEU 375 HG 0.08 0.03 -0.18 -0.04 1.64 1.53 1tvyA1 LEU 375 HD13 0.19 -0.02 -0.02 -0.04 0.93 1.04 1tvyA1 LEU 375 HD23 0.04 0.00 -0.10 -0.04 0.89 0.79 1tvyA1 ASN 376 H -0.03 0.18 -0.25 -0.55 8.53 7.89 1tvyA1 ASN 376 HA 0.02 0.07 0.36 -0.75 4.76 4.46 1tvyA1 ASN 376 HB2 0.00 -0.01 0.07 -0.04 2.88 2.90 1tvyA1 ASN 376 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.78 1tvyA1 ASN 376 HD21 -0.02 0.62 0.16 -0.04 7.03 7.75 1tvyA1 ASN 376 HD22 -0.01 -0.12 0.01 -0.04 7.74 7.58 1tvyA1 SER 377 H 0.01 0.41 -0.51 -0.55 8.46 7.83 1tvyA1 SER 377 HA 0.03 0.21 0.93 -0.75 4.49 4.91 1tvyA1 SER 377 HB2 0.03 -0.08 0.19 -0.04 3.95 4.04 1tvyA1 SER 377 HB3 0.02 0.17 0.02 -0.04 3.93 4.09 1tvyA1 LEU 378 H 0.05 0.37 -0.15 -0.55 8.37 8.09 1tvyA1 LEU 378 HA 0.09 -0.03 0.48 -0.75 4.35 4.13 1tvyA1 LEU 378 HB2 0.06 -0.03 -0.01 -0.04 1.64 1.62 1tvyA1 LEU 378 HB3 0.12 0.15 0.14 -0.04 1.64 2.01 1tvyA1 LEU 378 HG 0.37 -0.00 -0.48 -0.04 1.64 1.48 1tvyA1 LEU 378 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 1tvyA1 LEU 378 HD23 0.06 -0.03 -0.21 -0.04 0.89 0.68 1tvyA1 THR 379 H 0.15 0.24 0.24 -0.55 8.28 8.36 1tvyA1 THR 379 HA 0.07 0.18 0.83 -0.75 4.39 4.72 1tvyA1 THR 379 HB 0.04 -0.05 0.01 -0.04 4.32 4.29 1tvyA1 THR 379 HG23 0.04 0.03 -0.22 -0.04 1.22 1.04 1tvyA1 TYR 380 H -0.15 0.39 0.21 -0.55 8.29 8.19 1tvyA1 TYR 380 HA 0.06 0.13 0.54 -0.75 4.56 4.53 1tvyA1 TYR 380 HB2 0.05 -0.04 -0.02 -0.04 3.06 3.00 1tvyA1 TYR 380 HB3 0.04 0.16 -0.20 -0.04 2.98 2.95 1tvyA1 TYR 380 HD2 0.04 -0.05 -0.48 -0.04 7.15 6.62 1tvyA1 TYR 380 HE2 0.04 0.03 -0.16 -0.04 6.85 6.72 1tvyA1 MET 381 H 0.19 0.55 0.25 -0.55 8.47 8.91 1tvyA1 MET 381 HA -0.06 0.19 0.93 -0.75 4.52 4.82 1tvyA1 MET 381 HB2 0.05 -0.01 0.08 -0.04 2.15 2.23 1tvyA1 MET 381 HB3 0.05 -0.05 0.02 -0.04 2.03 2.02 1tvyA1 MET 381 HG2 -0.02 0.06 -0.04 -0.04 2.63 2.58 1tvyA1 MET 381 HG3 0.01 -0.03 -0.02 -0.04 2.56 2.47 1tvyA1 MET 381 HE3 0.02 0.03 -0.10 -0.04 2.10 2.01 1tvyA1 VAL 382 H 0.03 0.21 0.08 -0.55 8.24 8.02 1tvyA1 VAL 382 HA 0.15 0.06 0.64 -0.75 4.13 4.23 1tvyA1 VAL 382 HB 0.08 0.02 0.09 -0.04 2.12 2.28 1tvyA1 VAL 382 HG13 0.09 0.01 -0.22 -0.04 0.97 0.81 1tvyA1 VAL 382 HG23 0.27 0.01 -0.09 -0.04 0.95 1.09 1tvyA1 LEU 383 H 0.09 0.56 0.47 -0.55 8.37 8.94 1tvyA1 LEU 383 HA 0.05 0.14 0.75 -0.75 4.35 4.54 1tvyA1 LEU 383 HB2 0.07 0.03 0.10 -0.04 1.64 1.80 1tvyA1 LEU 383 HB3 0.05 -0.03 0.06 -0.04 1.64 1.68 1tvyA1 LEU 383 HG 0.08 0.04 0.03 -0.04 1.64 1.74 1tvyA1 LEU 383 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 1tvyA1 LEU 383 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 1tvyA1 GLU 384 H 0.07 0.32 0.24 -0.55 8.60 8.68 1tvyA1 GLU 384 HA 0.03 0.11 0.63 -0.75 4.29 4.32 1tvyA1 GLU 384 HB2 0.04 0.18 -0.14 -0.04 2.09 2.13 1tvyA1 GLU 384 HB3 0.06 -0.11 -0.12 -0.04 1.99 1.78 1tvyA1 GLU 384 HG2 0.04 -0.06 -0.30 -0.04 2.34 1.98 1tvyA1 GLU 384 HG3 0.01 0.08 -0.06 -0.04 2.34 2.33 1tvyA1 VAL 385 H 0.02 0.27 0.18 -0.55 8.24 8.16 1tvyA1 VAL 385 HA 0.04 0.30 1.06 -0.75 4.13 4.78 1tvyA1 VAL 385 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 1tvyA1 VAL 385 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 1tvyA1 VAL 385 HG23 0.07 -0.01 -0.14 -0.04 0.95 0.83 1tvyA1 GLN 386 H -0.05 0.65 0.33 -0.55 8.47 8.86 1tvyA1 GLN 386 HA -0.18 0.18 0.93 -0.75 4.36 4.53 1tvyA1 GLN 386 HB2 -0.40 -0.07 0.06 -0.04 2.15 1.69 1tvyA1 GLN 386 HB3 -0.45 0.03 0.03 -0.04 2.02 1.58 1tvyA1 GLN 386 HG2 -0.07 0.09 -0.25 -0.04 2.40 2.13 1tvyA1 GLN 386 HG3 -0.02 -0.01 -0.26 -0.04 2.39 2.06 1tvyA1 GLN 386 HE21 0.17 -0.03 -0.07 -0.04 6.97 7.00 1tvyA1 GLN 386 HE22 0.11 0.00 -0.11 -0.04 7.69 7.66 1tvyA1 ARG 387 H -0.26 0.21 0.13 -0.55 8.46 7.98 1tvyA1 ARG 387 HA -0.22 0.16 1.02 -0.75 4.34 4.54 1tvyA1 ARG 387 HB2 -0.14 -0.03 0.17 -0.04 1.90 1.86 1tvyA1 ARG 387 HB3 -0.12 0.04 -0.03 -0.04 1.80 1.65 1tvyA1 ARG 387 HG2 -0.08 -0.08 -0.17 -0.04 1.67 1.30 1tvyA1 ARG 387 HG3 -0.06 0.04 -0.05 -0.04 1.67 1.56 1tvyA1 ARG 387 HD2 -0.06 0.09 -0.09 -0.04 3.22 3.12 1tvyA1 ARG 387 HD3 -0.09 -0.02 0.04 -0.04 3.22 3.11 1tvyA1 TYR 388 H -0.31 0.74 0.40 -0.55 8.29 8.57 1tvyA1 TYR 388 HA -0.17 0.20 0.90 -0.75 4.56 4.74 1tvyA1 TYR 388 HB2 -0.86 0.01 0.10 -0.04 3.06 2.28 1tvyA1 TYR 388 HB3 -0.27 -0.04 0.15 -0.04 2.98 2.79 1tvyA1 TYR 388 HD2 -0.59 0.06 -0.04 -0.04 7.15 6.54 1tvyA1 TYR 388 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.69 1tvyA1 PRO 389 HA -0.02 0.04 0.47 -0.51 4.44 4.42 1tvyA1 PRO 389 HB2 -0.00 0.15 0.00 -0.04 2.28 2.39 1tvyA1 PRO 389 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1tvyA1 PRO 389 HG2 0.04 -0.02 0.07 -0.04 2.03 2.09 1tvyA1 PRO 389 HG3 0.03 0.05 0.07 -0.04 2.03 2.13 1tvyA1 PRO 389 HD2 0.14 0.04 0.23 -0.04 3.68 4.04 1tvyA1 PRO 389 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 1tvyA1 LEU 390 H 0.07 -0.00 -0.24 -0.55 8.37 7.66 1tvyA1 LEU 390 HA 0.04 0.34 0.87 -0.75 4.35 4.85 1tvyA1 LEU 390 HB2 0.33 -0.10 -0.04 -0.04 1.64 1.79 1tvyA1 LEU 390 HB3 0.36 0.05 0.04 -0.04 1.64 2.05 1tvyA1 LEU 390 HG 0.04 -0.11 -0.20 -0.04 1.64 1.33 1tvyA1 LEU 390 HD13 0.11 -0.02 -0.10 -0.04 0.93 0.88 1tvyA1 LEU 390 HD23 -0.22 0.07 -0.16 -0.04 0.89 0.54 1tvyA1 TYR 391 H -0.04 0.12 -0.22 -0.55 8.29 7.59 1tvyA1 TYR 391 HA 0.03 0.36 0.09 -0.75 4.56 4.28 1tvyA1 TYR 391 HB2 -0.03 0.07 -0.05 -0.04 3.06 3.00 1tvyA1 TYR 391 HB3 0.10 0.18 -0.19 -0.04 2.98 3.02 1tvyA1 TYR 391 HD2 0.04 0.06 -0.47 -0.04 7.15 6.74 1tvyA1 TYR 391 HE2 -0.11 -0.03 -0.14 -0.04 6.85 6.53 1tvyA1 THR 392 H -0.03 0.79 0.34 -0.55 8.28 8.82 1tvyA1 THR 392 HA -0.11 0.10 1.10 -0.75 4.39 4.72 1tvyA1 THR 392 HB -0.35 0.12 0.25 -0.04 4.32 4.29 1tvyA1 THR 392 HG23 0.09 -0.02 -0.17 -0.04 1.22 1.07 1tvyA1 LYS 393 H -0.02 0.74 0.39 -0.55 8.42 8.98 1tvyA1 LYS 393 HA 0.17 0.26 1.09 -0.75 4.32 5.09 1tvyA1 LYS 393 HB2 0.42 -0.03 -0.03 -0.04 1.87 2.20 1tvyA1 LYS 393 HB3 0.19 -0.05 0.17 -0.04 1.79 2.05 1tvyA1 LYS 393 HG2 0.13 0.00 -0.20 -0.04 1.46 1.35 1tvyA1 LYS 393 HG3 0.08 0.01 -0.02 -0.04 1.46 1.48 1tvyA1 LYS 393 HD2 0.30 -0.01 -0.07 -0.04 1.69 1.87 1tvyA1 LYS 393 HD3 0.24 -0.01 -0.08 -0.04 1.68 1.79 1tvyA1 LYS 393 HE2 0.15 0.01 -0.10 -0.04 2.99 3.01 1tvyA1 LYS 393 HE3 -0.03 -0.04 -0.10 -0.04 2.99 2.78 1tvyA1 ILE 394 H 0.12 0.73 0.34 -0.55 8.25 8.88 1tvyA1 ILE 394 HA 0.09 0.25 1.10 -0.75 4.18 4.86 1tvyA1 ILE 394 HB 0.11 -0.03 0.12 -0.04 1.89 2.05 1tvyA1 ILE 394 HG12 0.12 0.03 -0.14 -0.04 1.49 1.46 1tvyA1 ILE 394 HG13 0.18 -0.04 -0.37 -0.04 1.21 0.93 1tvyA1 ILE 394 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.83 1tvyA1 ILE 394 HD13 0.18 0.01 -0.15 -0.04 0.88 0.88 1tvyA1 THR 395 H 0.09 0.64 0.30 -0.55 8.28 8.76 1tvyA1 THR 395 HA 0.12 0.30 0.90 -0.75 4.39 4.96 1tvyA1 THR 395 HB 0.09 -0.07 0.24 -0.04 4.32 4.53 1tvyA1 THR 395 HG23 0.10 -0.01 -0.10 -0.04 1.22 1.18 1tvyA1 VAL 396 H 0.10 0.71 0.41 -0.55 8.24 8.91 1tvyA1 VAL 396 HA 0.12 0.18 1.35 -0.75 4.13 5.02 1tvyA1 VAL 396 HB 0.17 0.01 -0.23 -0.04 2.12 2.03 1tvyA1 VAL 396 HG13 0.13 -0.01 -0.37 -0.04 0.97 0.68 1tvyA1 VAL 396 HG23 0.03 0.02 -0.14 -0.04 0.95 0.81 1tvyA1 ASP 397 H 0.13 0.74 0.32 -0.55 8.40 9.05 1tvyA1 ASP 397 HA 0.10 0.13 0.80 -0.75 4.63 4.90 1tvyA1 ASP 397 HB2 0.08 0.01 0.11 -0.04 2.71 2.87 1tvyA1 ASP 397 HB3 0.09 0.03 0.31 -0.04 2.70 3.09 1tvyA1 ILE 398 H 0.12 0.29 0.11 -0.55 8.25 8.22 1tvyA1 ILE 398 HA 0.18 0.21 1.01 -0.75 4.18 4.82 1tvyA1 ILE 398 HB 0.06 0.04 0.15 -0.04 1.89 2.09 1tvyA1 ILE 398 HG12 0.06 -0.01 0.04 -0.04 1.49 1.54 1tvyA1 ILE 398 HG13 0.23 0.19 -0.22 -0.04 1.21 1.37 1tvyA1 ILE 398 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.67 1tvyA1 ILE 398 HD13 -0.16 -0.02 -0.00 -0.04 0.88 0.66 1tvyA1 GLY 399 H 0.14 -0.06 -0.21 -0.55 8.43 7.76 1tvyA1 GLY 399 HA2 0.09 -0.02 0.26 -0.51 4.01 3.83 1tvyA1 GLY 399 HA3 0.18 0.16 0.39 -0.51 4.01 4.24 1tvyA1 THR 400 H -0.08 0.21 0.16 -0.55 8.28 8.03 1tvyA1 THR 400 HA -0.58 0.21 0.90 -0.75 4.39 4.17 1tvyA1 THR 400 HB -0.31 0.04 0.11 -0.04 4.32 4.12 1tvyA1 THR 400 HG23 -0.07 -0.04 -0.16 -0.04 1.22 0.91 1tvyA1 PRO 401 HA -1.61 0.03 0.44 -0.51 4.44 2.80 1tvyA1 PRO 401 HB2 -0.48 0.06 0.00 -0.04 2.28 1.82 1tvyA1 PRO 401 HB3 -1.26 0.01 0.09 -0.04 2.02 0.81 1tvyA1 PRO 401 HG2 -0.39 0.04 0.11 -0.04 2.03 1.75 1tvyA1 PRO 401 HG3 -0.33 -0.01 0.09 -0.04 2.03 1.75 1tvyA1 PRO 401 HD2 -0.57 0.03 0.27 -0.04 3.68 3.38 1tvyA1 PRO 401 HD3 -1.34 0.19 0.14 -0.04 3.65 2.60 1tvyA1 SER 402 H -0.21 0.08 0.09 -0.55 8.46 7.87 1tvyA1 SER 402 HA -0.14 0.21 0.61 -0.75 4.49 4.42 1tvyA1 SER 402 HB2 -0.03 0.02 0.05 -0.04 3.95 3.95 1tvyA1 SER 402 HB3 -0.05 -0.01 0.06 -0.04 3.93 3.90