============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 2 1.000 8.703 -28.959 19.630 -99.200 -91.000 PHE 12 1.000 3.374 -5.066 6.539 -99.200 -91.000 HIS 17 0.900 -0.988 8.433 8.385 -99.200 -91.000 TYR 27 0.840 -3.322 -1.931 8.087 -99.200 -91.000 TRP 31 1.040 -13.044 -5.822 -0.177 -99.200 -91.000 TRP6 31 1.020 -12.624 -7.740 -1.549 -99.200 -91.000 TYR 35 0.840 -0.667 3.191 -3.143 -99.200 -91.000 PHE 36 1.000 5.781 -2.349 -3.576 -99.200 -91.000 PHE 38 1.000 11.557 8.362 -4.421 -99.200 -91.000 HIS 40 0.900 13.753 11.695 -1.502 -99.200 -91.000 PHE 72 1.000 2.996 6.897 -0.568 -99.200 -91.000 TYR 88 0.840 3.077 12.874 -0.882 -99.200 -91.000 PHE 92 1.000 -1.961 12.767 -2.459 -99.200 -91.000 TYR 113 0.840 3.398 -7.803 0.599 -99.200 -91.000 TYR 116 0.840 15.896 -3.561 -9.994 -99.200 -91.000 TYR 117 0.840 14.765 -0.180 -3.507 -99.200 -91.000 TYR 128 0.840 17.677 9.485 -0.666 -99.200 -91.000 HIS 132 0.900 8.299 5.883 -7.807 -99.200 -91.000 TYR 137 0.840 2.294 -7.253 -4.649 -99.200 -91.000 PHE 145 1.000 -0.620 -12.433 -3.687 -99.200 -91.000 TYR 148 0.840 1.503 -10.727 -9.057 -99.200 -91.000 PHE 149 1.000 -5.029 -4.607 -9.308 -99.200 -91.000 HIS 165 0.900 -9.908 -10.130 -7.964 -99.200 -91.000 TYR 169 0.840 -13.208 -12.368 -0.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqkA4 SER 129 HA -0.13 -0.07 0.16 -0.75 4.49 3.70 2gqkA4 SER 129 HB2 -0.78 0.03 0.14 -0.04 3.95 3.29 2gqkA4 SER 129 HB3 -0.48 -0.12 0.17 -0.04 3.93 3.46 2gqkA4 PHE 130 H -0.53 0.06 0.12 -0.55 8.34 7.43 2gqkA4 PHE 130 HA -0.00 0.05 0.53 -0.75 4.62 4.44 2gqkA4 PHE 130 HB2 -0.00 -0.01 0.09 -0.04 3.15 3.18 2gqkA4 PHE 130 HB3 -0.00 -0.02 0.13 -0.04 3.06 3.13 2gqkA4 PHE 130 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.17 2gqkA4 PHE 130 HE2 -0.00 -0.00 0.00 -0.04 7.38 7.33 2gqkA4 PHE 130 HZ -0.01 -0.00 0.01 -0.04 7.32 7.28 2gqkA4 THR 131 H -0.60 0.14 -0.25 -0.55 8.28 7.02 2gqkA4 THR 131 HA -0.02 0.08 0.40 -0.75 4.39 4.10 2gqkA4 THR 131 HB -0.05 0.06 -0.00 -0.04 4.32 4.28 2gqkA4 THR 131 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 2gqkA4 GLY 132 H -0.05 0.02 0.05 -0.55 8.43 7.90 2gqkA4 GLY 132 HA2 -0.09 0.22 0.67 -0.51 4.01 4.30 2gqkA4 GLY 132 HA3 -0.05 -0.03 0.37 -0.51 4.01 3.79 2gqkA4 LYS 133 H -0.05 0.24 0.18 -0.55 8.42 8.24 2gqkA4 LYS 133 HA -0.04 0.07 0.52 -0.75 4.32 4.12 2gqkA4 LYS 133 HB2 -0.04 0.02 0.10 -0.04 1.87 1.90 2gqkA4 LYS 133 HB3 -0.06 0.11 -0.11 -0.04 1.79 1.69 2gqkA4 LYS 133 HG2 -0.05 -0.02 -0.07 -0.04 1.46 1.28 2gqkA4 LYS 133 HG3 -0.05 -0.08 -0.09 -0.04 1.46 1.19 2gqkA4 LYS 133 HD2 -0.03 0.01 -0.17 -0.04 1.69 1.45 2gqkA4 LYS 133 HD3 -0.03 0.08 -0.07 -0.04 1.68 1.62 2gqkA4 LYS 133 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.86 2gqkA4 LYS 133 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 2gqkA4 PRO 134 HA -0.03 0.09 0.49 -0.51 4.44 4.48 2gqkA4 PRO 134 HB2 -0.03 0.08 0.14 -0.04 2.28 2.43 2gqkA4 PRO 134 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.06 2gqkA4 PRO 134 HG2 -0.03 0.05 -0.02 -0.04 2.03 1.99 2gqkA4 PRO 134 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 2gqkA4 PRO 134 HD2 -0.03 0.11 0.19 -0.04 3.68 3.91 2gqkA4 PRO 134 HD3 -0.02 0.10 0.13 -0.04 3.65 3.82 2gqkA4 LEU 135 H -0.03 0.23 0.22 -0.55 8.37 8.24 2gqkA4 LEU 135 HA -0.03 0.10 0.68 -0.75 4.35 4.34 2gqkA4 LEU 135 HB2 -0.02 -0.08 0.14 -0.04 1.64 1.65 2gqkA4 LEU 135 HB3 -0.02 0.08 -0.22 -0.04 1.64 1.44 2gqkA4 LEU 135 HG -0.02 0.23 -0.14 -0.04 1.64 1.66 2gqkA4 LEU 135 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 2gqkA4 LEU 135 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 2gqkA4 LEU 136 H -0.02 0.06 0.15 -0.55 8.37 8.01 2gqkA4 LEU 136 HA -0.04 0.14 0.39 -0.75 4.35 4.08 2gqkA4 LEU 136 HB2 -0.03 -0.10 0.20 -0.04 1.64 1.67 2gqkA4 LEU 136 HB3 -0.03 0.01 0.13 -0.04 1.64 1.71 2gqkA4 LEU 136 HG -0.01 -0.03 0.11 -0.04 1.64 1.67 2gqkA4 LEU 136 HD13 0.02 0.01 -0.10 -0.04 0.93 0.81 2gqkA4 LEU 136 HD23 -0.00 0.00 0.05 -0.04 0.89 0.90 2gqkA4 GLY 137 H -0.01 0.05 0.11 -0.55 8.43 8.04 2gqkA4 GLY 137 HA2 0.06 -0.01 0.38 -0.51 4.01 3.93 2gqkA4 GLY 137 HA3 0.00 0.14 0.63 -0.51 4.01 4.28 2gqkA4 GLY 138 H 0.06 0.08 0.10 -0.55 8.43 8.12 2gqkA4 GLY 138 HA2 -0.21 0.17 0.32 -0.51 4.01 3.78 2gqkA4 GLY 138 HA3 0.02 -0.05 0.34 -0.51 4.01 3.82 2gqkA4 PRO 139 HA -0.12 0.12 0.61 -0.51 4.44 4.54 2gqkA4 PRO 139 HB2 -0.04 -0.03 0.20 -0.04 2.28 2.38 2gqkA4 PRO 139 HB3 -0.06 0.13 0.11 -0.04 2.02 2.16 2gqkA4 PRO 139 HG2 -0.04 -0.02 0.04 -0.04 2.03 1.98 2gqkA4 PRO 139 HG3 -0.06 0.07 0.07 -0.04 2.03 2.07 2gqkA4 PRO 139 HD2 -0.12 0.05 0.15 -0.04 3.68 3.72 2gqkA4 PRO 139 HD3 -0.11 0.32 0.24 -0.04 3.65 4.06 2gqkA4 PHE 140 H -0.28 0.24 -0.38 -0.55 8.34 7.37 2gqkA4 PHE 140 HA 0.02 0.14 0.72 -0.75 4.62 4.74 2gqkA4 PHE 140 HB2 0.06 -0.05 -0.01 -0.04 3.15 3.10 2gqkA4 PHE 140 HB3 0.05 0.06 -0.18 -0.04 3.06 2.95 2gqkA4 PHE 140 HD2 0.13 -0.04 -0.18 -0.04 7.28 7.15 2gqkA4 PHE 140 HE2 0.17 0.07 -0.21 -0.04 7.38 7.37 2gqkA4 PHE 140 HZ 0.06 0.09 -0.31 -0.04 7.32 7.12 2gqkA4 SER 141 H 0.26 0.06 0.01 -0.55 8.46 8.24 2gqkA4 SER 141 HA 0.17 0.32 0.67 -0.75 4.49 4.89 2gqkA4 SER 141 HB2 0.06 0.08 -0.16 -0.04 3.95 3.89 2gqkA4 SER 141 HB3 0.09 -0.08 0.10 -0.04 3.93 4.00 2gqkA4 LEU 142 H 0.50 0.51 0.08 -0.55 8.37 8.91 2gqkA4 LEU 142 HA 0.09 0.06 0.55 -0.75 4.35 4.30 2gqkA4 LEU 142 HB2 0.09 0.04 -0.04 -0.04 1.64 1.69 2gqkA4 LEU 142 HB3 -0.00 0.02 -0.11 -0.04 1.64 1.50 2gqkA4 LEU 142 HG -0.04 -0.13 -0.14 -0.04 1.64 1.29 2gqkA4 LEU 142 HD13 -0.74 0.01 -0.17 -0.04 0.93 -0.00 2gqkA4 LEU 142 HD23 -0.04 -0.00 -0.37 -0.04 0.89 0.44 2gqkA4 THR 143 H 0.07 0.56 0.41 -0.55 8.28 8.77 2gqkA4 THR 143 HA 0.07 0.06 0.51 -0.75 4.39 4.28 2gqkA4 THR 143 HB 0.06 -0.06 0.10 -0.04 4.32 4.38 2gqkA4 THR 143 HG23 0.05 0.06 -0.16 -0.04 1.22 1.13 2gqkA4 THR 144 H 0.07 0.67 0.30 -0.55 8.28 8.77 2gqkA4 THR 144 HA 0.09 0.25 0.79 -0.75 4.39 4.77 2gqkA4 THR 144 HB -0.02 -0.05 0.08 -0.04 4.32 4.29 2gqkA4 THR 144 HG23 0.17 0.02 -0.07 -0.04 1.22 1.30 2gqkA4 HIS 145 H 0.10 0.36 0.23 -0.55 8.41 8.55 2gqkA4 HIS 145 HA 0.04 0.04 0.13 -0.75 4.63 4.08 2gqkA4 HIS 145 HB2 0.03 -0.02 0.12 -0.04 3.26 3.35 2gqkA4 HIS 145 HB3 0.04 0.09 0.15 -0.04 3.20 3.43 2gqkA4 HIS 145 HD2 0.02 -0.01 -0.21 -0.04 6.97 6.72 2gqkA4 HIS 145 HE1 0.03 0.37 0.15 -0.04 7.75 8.26 2gqkA4 THR 146 H -0.16 0.03 -0.55 -0.55 8.28 7.06 2gqkA4 THR 146 HA 0.02 0.13 0.68 -0.75 4.39 4.47 2gqkA4 THR 146 HB -0.13 0.03 0.04 -0.04 4.32 4.22 2gqkA4 THR 146 HG23 -0.06 -0.03 -0.05 -0.04 1.22 1.04 2gqkA4 GLY 147 H 0.01 0.46 -0.10 -0.55 8.43 8.25 2gqkA4 GLY 147 HA2 0.03 -0.01 0.25 -0.51 4.01 3.77 2gqkA4 GLY 147 HA3 0.02 0.14 0.70 -0.51 4.01 4.36 2gqkA4 GLU 148 H 0.00 0.07 -0.05 -0.55 8.60 8.08 2gqkA4 GLU 148 HA 0.02 0.08 0.62 -0.75 4.29 4.25 2gqkA4 GLU 148 HB2 -0.00 0.02 0.06 -0.04 2.09 2.13 2gqkA4 GLU 148 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 2gqkA4 GLU 148 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2gqkA4 GLU 148 HG3 -0.00 0.11 -0.23 -0.04 2.34 2.18 2gqkA4 ARG 149 H 0.03 0.14 0.20 -0.55 8.46 8.27 2gqkA4 ARG 149 HA 0.09 0.19 0.90 -0.75 4.34 4.76 2gqkA4 ARG 149 HB2 0.09 0.05 -0.29 -0.04 1.90 1.70 2gqkA4 ARG 149 HB3 0.06 -0.04 -0.10 -0.04 1.80 1.68 2gqkA4 ARG 149 HG2 0.04 0.00 -0.04 -0.04 1.67 1.63 2gqkA4 ARG 149 HG3 0.03 -0.04 0.07 -0.04 1.67 1.70 2gqkA4 ARG 149 HD2 0.04 0.05 -0.45 -0.04 3.22 2.83 2gqkA4 ARG 149 HD3 0.03 -0.01 -0.10 -0.04 3.22 3.11 2gqkA4 LYS 150 H 0.17 0.60 0.17 -0.55 8.42 8.80 2gqkA4 LYS 150 HA 0.04 0.06 0.37 -0.75 4.32 4.04 2gqkA4 LYS 150 HB2 0.02 -0.08 0.13 -0.04 1.87 1.90 2gqkA4 LYS 150 HB3 -0.01 0.14 0.14 -0.04 1.79 2.02 2gqkA4 LYS 150 HG2 0.08 -0.04 -0.56 -0.04 1.46 0.89 2gqkA4 LYS 150 HG3 0.29 0.01 -0.20 -0.04 1.46 1.52 2gqkA4 LYS 150 HD2 -0.19 -0.02 -0.16 -0.04 1.69 1.27 2gqkA4 LYS 150 HD3 -0.46 0.03 -0.15 -0.04 1.68 1.06 2gqkA4 LYS 150 HE2 -0.07 0.00 -0.17 -0.04 2.99 2.72 2gqkA4 LYS 150 HE3 -0.18 -0.00 -0.10 -0.04 2.99 2.67 2gqkA4 THR 151 H -0.03 0.12 0.15 -0.55 8.28 7.98 2gqkA4 THR 151 HA -0.78 0.25 0.76 -0.75 4.39 3.86 2gqkA4 THR 151 HB -0.37 0.11 0.28 -0.04 4.32 4.30 2gqkA4 THR 151 HG23 -0.08 0.05 -0.05 -0.04 1.22 1.10 2gqkA4 ASP 152 H -1.10 0.40 0.22 -0.55 8.40 7.38 2gqkA4 ASP 152 HA 0.08 0.10 0.47 -0.75 4.63 4.52 2gqkA4 ASP 152 HB2 -0.11 -0.01 0.23 -0.04 2.71 2.78 2gqkA4 ASP 152 HB3 -0.14 0.14 0.15 -0.04 2.70 2.81 2gqkA4 LYS 153 H -0.16 0.12 -0.19 -0.55 8.42 7.64 2gqkA4 LYS 153 HA -0.01 0.12 0.22 -0.75 4.32 3.90 2gqkA4 LYS 153 HB2 -0.07 -0.03 -0.01 -0.04 1.87 1.72 2gqkA4 LYS 153 HB3 -0.04 0.08 0.05 -0.04 1.79 1.84 2gqkA4 LYS 153 HG2 -0.04 0.16 0.00 -0.04 1.46 1.54 2gqkA4 LYS 153 HG3 -0.10 -0.13 -0.03 -0.04 1.46 1.15 2gqkA4 LYS 153 HD2 -0.08 -0.08 -0.02 -0.04 1.69 1.47 2gqkA4 LYS 153 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.60 2gqkA4 LYS 153 HE2 -0.12 -0.04 -0.24 -0.04 2.99 2.54 2gqkA4 LYS 153 HE3 -0.07 -0.07 -0.04 -0.04 2.99 2.76 2gqkA4 ASP 154 H -0.03 0.09 -0.50 -0.55 8.40 7.41 2gqkA4 ASP 154 HA -0.08 0.11 0.51 -0.75 4.63 4.42 2gqkA4 ASP 154 HB2 -0.09 0.18 -0.02 -0.04 2.71 2.74 2gqkA4 ASP 154 HB3 -0.23 0.04 0.01 -0.04 2.70 2.48 2gqkA4 TYR 155 H 0.16 0.34 -0.37 -0.55 8.29 7.86 2gqkA4 TYR 155 HA 0.01 0.14 0.57 -0.75 4.56 4.53 2gqkA4 TYR 155 HB2 0.05 0.12 0.04 -0.04 3.06 3.23 2gqkA4 TYR 155 HB3 0.04 -0.03 0.00 -0.04 2.98 2.95 2gqkA4 TYR 155 HD2 0.07 0.08 -0.08 -0.04 7.15 7.18 2gqkA4 TYR 155 HE2 0.10 -0.01 -0.17 -0.04 6.85 6.73 2gqkA4 LEU 156 H 0.05 0.19 -0.26 -0.55 8.37 7.80 2gqkA4 LEU 156 HA -0.00 0.09 0.61 -0.75 4.35 4.29 2gqkA4 LEU 156 HB2 -0.01 -0.17 -0.23 -0.04 1.64 1.18 2gqkA4 LEU 156 HB3 0.02 0.01 -0.04 -0.04 1.64 1.58 2gqkA4 LEU 156 HG -0.00 0.10 0.07 -0.04 1.64 1.76 2gqkA4 LEU 156 HD13 -0.01 0.02 -0.12 -0.04 0.93 0.78 2gqkA4 LEU 156 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 2gqkA4 GLY 157 H -0.08 0.23 0.29 -0.55 8.43 8.33 2gqkA4 GLY 157 HA2 -0.05 -0.05 0.41 -0.51 4.01 3.81 2gqkA4 GLY 157 HA3 -0.02 0.22 0.64 -0.51 4.01 4.34 2gqkA4 GLN 158 H -0.00 0.32 0.03 -0.55 8.47 8.26 2gqkA4 GLN 158 HA 0.00 0.15 0.81 -0.75 4.36 4.56 2gqkA4 GLN 158 HB2 0.11 -0.05 -0.07 -0.04 2.15 2.11 2gqkA4 GLN 158 HB3 0.07 0.02 -0.08 -0.04 2.02 1.99 2gqkA4 GLN 158 HG2 0.09 0.08 -0.14 -0.04 2.40 2.39 2gqkA4 GLN 158 HG3 0.14 -0.03 -0.12 -0.04 2.39 2.33 2gqkA4 GLN 158 HE21 0.20 -0.02 -0.08 -0.04 6.97 7.03 2gqkA4 GLN 158 HE22 0.12 -0.00 -0.08 -0.04 7.69 7.68 2gqkA4 TRP 159 H 0.25 0.56 0.29 -0.55 7.97 8.52 2gqkA4 TRP 159 HA -0.05 0.13 0.85 -0.75 4.62 4.80 2gqkA4 TRP 159 HB2 -0.03 0.02 0.27 -0.04 3.23 3.45 2gqkA4 TRP 159 HB3 -0.05 -0.01 0.02 -0.04 3.23 3.15 2gqkA4 TRP 159 HD1 -0.03 0.11 0.19 -0.04 7.22 7.45 2gqkA4 TRP 159 HE1 -0.04 0.03 0.05 -0.04 10.20 10.20 2gqkA4 TRP 159 HE3 -0.13 0.04 -0.03 -0.04 7.59 7.44 2gqkA4 TRP 159 HZ2 -0.18 0.02 0.05 -0.04 7.44 7.29 2gqkA4 TRP 159 HZ3 -0.15 -0.04 -0.12 -0.04 7.13 6.78 2gqkA4 TRP 159 HH2 -0.45 0.23 -0.11 -0.04 7.19 6.81 2gqkA4 LEU 160 H 0.10 0.65 0.26 -0.55 8.37 8.83 2gqkA4 LEU 160 HA 0.06 0.28 0.80 -0.75 4.35 4.74 2gqkA4 LEU 160 HB2 0.01 -0.04 0.12 -0.04 1.64 1.69 2gqkA4 LEU 160 HB3 -0.03 -0.05 -0.07 -0.04 1.64 1.45 2gqkA4 LEU 160 HG 0.02 0.11 -0.32 -0.04 1.64 1.40 2gqkA4 LEU 160 HD13 0.05 -0.03 -0.20 -0.04 0.93 0.72 2gqkA4 LEU 160 HD23 0.05 0.04 -0.19 -0.04 0.89 0.75 2gqkA4 LEU 161 H 0.05 0.39 0.14 -0.55 8.37 8.41 2gqkA4 LEU 161 HA 0.00 0.31 0.96 -0.75 4.35 4.87 2gqkA4 LEU 161 HB2 0.04 -0.02 0.09 -0.04 1.64 1.71 2gqkA4 LEU 161 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 2gqkA4 LEU 161 HG 0.03 -0.03 -0.11 -0.04 1.64 1.49 2gqkA4 LEU 161 HD13 0.15 0.02 -0.07 -0.04 0.93 0.99 2gqkA4 LEU 161 HD23 0.09 0.04 -0.36 -0.04 0.89 0.62 2gqkA4 ILE 162 H -0.06 0.72 0.24 -0.55 8.25 8.60 2gqkA4 ILE 162 HA -0.11 0.17 0.85 -0.75 4.18 4.33 2gqkA4 ILE 162 HB -0.19 0.06 0.16 -0.04 1.89 1.88 2gqkA4 ILE 162 HG12 -0.20 0.01 -0.03 -0.04 1.49 1.23 2gqkA4 ILE 162 HG13 -0.11 -0.04 -0.24 -0.04 1.21 0.77 2gqkA4 ILE 162 HG23 -0.57 -0.02 -0.11 -0.04 0.93 0.18 2gqkA4 ILE 162 HD13 -0.13 0.00 -0.07 -0.04 0.88 0.64 2gqkA4 TYR 163 H -0.30 0.59 0.36 -0.55 8.29 8.39 2gqkA4 TYR 163 HA -0.53 0.18 0.82 -0.75 4.56 4.28 2gqkA4 TYR 163 HB2 -0.15 0.11 0.10 -0.04 3.06 3.07 2gqkA4 TYR 163 HB3 -0.15 -0.02 -0.20 -0.04 2.98 2.57 2gqkA4 TYR 163 HD2 -0.10 0.07 -0.27 -0.04 7.15 6.82 2gqkA4 TYR 163 HE2 0.06 -0.03 -0.24 -0.04 6.85 6.61 2gqkA4 PHE 164 H -0.19 0.36 0.23 -0.55 8.34 8.18 2gqkA4 PHE 164 HA -0.29 0.22 0.76 -0.75 4.62 4.56 2gqkA4 PHE 164 HB2 0.02 0.11 0.20 -0.04 3.15 3.44 2gqkA4 PHE 164 HB3 -0.07 -0.03 0.05 -0.04 3.06 2.97 2gqkA4 PHE 164 HD2 -0.01 0.05 -0.01 -0.04 7.28 7.27 2gqkA4 PHE 164 HE2 0.12 0.01 -0.11 -0.04 7.38 7.36 2gqkA4 PHE 164 HZ 0.13 0.03 -0.16 -0.04 7.32 7.28 2gqkA4 GLY 165 H -0.44 0.77 0.36 -0.55 8.43 8.58 2gqkA4 GLY 165 HA2 -0.43 0.10 0.75 -0.51 4.01 3.92 2gqkA4 GLY 165 HA3 -1.86 0.02 0.17 -0.51 4.01 1.83 2gqkA4 PHE 166 H 0.00 0.25 0.17 -0.55 8.34 8.20 2gqkA4 PHE 166 HA -0.19 0.06 0.83 -0.75 4.62 4.57 2gqkA4 PHE 166 HB2 -0.41 0.12 -0.33 -0.04 3.15 2.49 2gqkA4 PHE 166 HB3 -0.59 0.00 -0.01 -0.04 3.06 2.43 2gqkA4 PHE 166 HD2 -0.03 0.02 0.06 -0.04 7.28 7.29 2gqkA4 PHE 166 HE2 0.06 0.02 -0.02 -0.04 7.38 7.41 2gqkA4 PHE 166 HZ 0.20 0.10 -0.02 -0.04 7.32 7.56 2gqkA4 THR 167 H -0.66 0.17 0.09 -0.55 8.28 7.34 2gqkA4 THR 167 HA -0.53 0.22 0.59 -0.75 4.39 3.91 2gqkA4 THR 167 HB -0.51 0.05 0.06 -0.04 4.32 3.87 2gqkA4 THR 167 HG23 -0.35 0.02 -0.03 -0.04 1.22 0.81 2gqkA4 HIS 168 H -2.13 -0.04 -0.12 -0.55 8.41 5.59 2gqkA4 HIS 168 HA -0.39 0.23 0.65 -0.75 4.63 4.37 2gqkA4 HIS 168 HB2 -0.27 -0.02 0.07 -0.04 3.26 3.00 2gqkA4 HIS 168 HB3 -0.24 -0.01 0.11 -0.04 3.20 3.01 2gqkA4 HIS 168 HD2 -0.00 0.06 -0.05 -0.04 6.97 6.93 2gqkA4 HIS 168 HE1 -0.25 0.03 -0.08 -0.04 7.75 7.41 2gqkA4 CYS 169 H -0.34 0.04 -0.01 -0.55 8.50 7.65 2gqkA4 CYS 169 HA 0.06 0.31 0.88 -0.75 4.58 5.07 2gqkA4 CYS 169 HB2 0.17 0.05 0.03 -0.04 2.97 3.19 2gqkA4 CYS 169 HB3 0.27 0.01 -0.08 -0.04 2.97 3.13 2gqkA4 PRO 170 HA 0.14 0.06 0.68 -0.51 4.44 4.81 2gqkA4 PRO 170 HB2 0.12 0.05 0.12 -0.04 2.28 2.53 2gqkA4 PRO 170 HB3 0.06 0.05 0.02 -0.04 2.02 2.12 2gqkA4 PRO 170 HG2 0.05 0.03 0.14 -0.04 2.03 2.21 2gqkA4 PRO 170 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 2gqkA4 PRO 170 HD2 0.04 0.10 0.14 -0.04 3.68 3.91 2gqkA4 PRO 170 HD3 -0.03 0.24 -0.14 -0.04 3.65 3.68 2gqkA4 ASP 171 H 0.21 0.14 -0.02 -0.55 8.40 8.18 2gqkA4 ASP 171 HA 0.10 0.25 0.76 -0.75 4.63 4.98 2gqkA4 ASP 171 HB2 0.09 0.07 0.07 -0.04 2.71 2.89 2gqkA4 ASP 171 HB3 0.12 0.06 -0.24 -0.04 2.70 2.59 2gqkA4 VAL 172 H 0.14 0.17 0.16 -0.55 8.24 8.16 2gqkA4 VAL 172 HA 0.10 0.06 0.57 -0.75 4.13 4.12 2gqkA4 VAL 172 HB 0.23 -0.00 0.18 -0.04 2.12 2.49 2gqkA4 VAL 172 HG13 0.17 0.03 -0.05 -0.04 0.97 1.08 2gqkA4 VAL 172 HG23 0.04 0.01 0.10 -0.04 0.95 1.06 2gqkA4 CYS 173 H 0.30 -0.01 -0.10 -0.55 8.50 8.14 2gqkA4 CYS 173 HA 0.21 0.11 0.30 -0.75 4.58 4.45 2gqkA4 CYS 173 HB2 0.25 0.02 0.17 -0.04 2.97 3.37 2gqkA4 CYS 173 HB3 0.32 0.03 0.12 -0.04 2.97 3.40 2gqkA4 PRO 174 HA -0.00 0.12 0.54 -0.51 4.44 4.59 2gqkA4 PRO 174 HB2 0.17 0.05 -0.07 -0.04 2.28 2.39 2gqkA4 PRO 174 HB3 0.29 0.05 0.03 -0.04 2.02 2.35 2gqkA4 PRO 174 HG2 0.13 0.17 -0.09 -0.04 2.03 2.20 2gqkA4 PRO 174 HG3 0.17 0.09 -0.13 -0.04 2.03 2.11 2gqkA4 PRO 174 HD2 0.18 -0.09 -0.26 -0.04 3.68 3.47 2gqkA4 PRO 174 HD3 0.25 0.12 0.02 -0.04 3.65 3.99 2gqkA4 GLU 175 H 0.09 0.35 -0.24 -0.55 8.60 8.25 2gqkA4 GLU 175 HA 0.04 0.04 0.33 -0.75 4.29 3.95 2gqkA4 GLU 175 HB2 0.06 0.13 0.11 -0.04 2.09 2.35 2gqkA4 GLU 175 HB3 0.06 -0.03 0.19 -0.04 1.99 2.17 2gqkA4 GLU 175 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 2gqkA4 GLU 175 HG3 0.03 -0.02 0.00 -0.04 2.34 2.32 2gqkA4 GLU 176 H 0.03 0.59 0.01 -0.55 8.60 8.69 2gqkA4 GLU 176 HA -0.05 0.03 0.54 -0.75 4.29 4.05 2gqkA4 GLU 176 HB2 0.01 -0.00 0.09 -0.04 2.09 2.14 2gqkA4 GLU 176 HB3 -0.05 0.10 -0.01 -0.04 1.99 2.00 2gqkA4 GLU 176 HG2 -0.10 0.08 -0.09 -0.04 2.34 2.19 2gqkA4 GLU 176 HG3 -0.16 -0.09 -0.04 -0.04 2.34 2.01 2gqkA4 LEU 177 H -0.06 0.24 -0.49 -0.55 8.37 7.50 2gqkA4 LEU 177 HA -0.21 -0.00 0.30 -0.75 4.35 3.68 2gqkA4 LEU 177 HB2 -0.26 0.14 0.28 -0.04 1.64 1.76 2gqkA4 LEU 177 HB3 -0.38 0.05 0.05 -0.04 1.64 1.31 2gqkA4 LEU 177 HG -1.96 -0.00 -0.02 -0.04 1.64 -0.38 2gqkA4 LEU 177 HD13 -0.47 -0.01 -0.03 -0.04 0.93 0.39 2gqkA4 LEU 177 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.75 2gqkA4 GLU 178 H -0.04 0.44 -0.29 -0.55 8.60 8.16 2gqkA4 GLU 178 HA 0.01 0.04 0.42 -0.75 4.29 4.01 2gqkA4 GLU 178 HB2 0.00 0.26 0.18 -0.04 2.09 2.49 2gqkA4 GLU 178 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.93 2gqkA4 GLU 178 HG2 0.06 0.02 0.07 -0.04 2.34 2.44 2gqkA4 GLU 178 HG3 0.03 0.00 0.05 -0.04 2.34 2.38 2gqkA4 LYS 179 H -0.06 0.34 -0.25 -0.55 8.42 7.89 2gqkA4 LYS 179 HA -0.06 -0.07 0.34 -0.75 4.32 3.77 2gqkA4 LYS 179 HB2 -0.10 0.25 0.12 -0.04 1.87 2.10 2gqkA4 LYS 179 HB3 -0.09 -0.08 -0.06 -0.04 1.79 1.52 2gqkA4 LYS 179 HG2 -0.07 0.04 0.01 -0.04 1.46 1.40 2gqkA4 LYS 179 HG3 -0.06 -0.24 0.11 -0.04 1.46 1.23 2gqkA4 LYS 179 HD2 -0.03 -0.09 0.08 -0.04 1.69 1.60 2gqkA4 LYS 179 HD3 -0.05 0.16 0.23 -0.04 1.68 1.98 2gqkA4 LYS 179 HE2 -0.03 -0.11 0.06 -0.04 2.99 2.87 2gqkA4 LYS 179 HE3 -0.02 0.04 0.02 -0.04 2.99 3.00 2gqkA4 MET 180 H -0.13 0.44 -0.17 -0.55 8.47 8.06 2gqkA4 MET 180 HA -0.10 -0.03 0.35 -0.75 4.52 3.99 2gqkA4 MET 180 HB2 -0.17 0.15 0.10 -0.04 2.15 2.19 2gqkA4 MET 180 HB3 -0.09 -0.01 -0.05 -0.04 2.03 1.84 2gqkA4 MET 180 HG2 -0.39 0.00 -0.09 -0.04 2.63 2.11 2gqkA4 MET 180 HG3 -0.20 -0.03 -0.04 -0.04 2.56 2.25 2gqkA4 MET 180 HE3 -0.89 -0.04 -0.31 -0.04 2.10 0.82 2gqkA4 ILE 181 H -0.05 0.47 -0.25 -0.55 8.25 7.87 2gqkA4 ILE 181 HA -0.00 0.05 0.42 -0.75 4.18 3.89 2gqkA4 ILE 181 HB 0.02 -0.00 0.21 -0.04 1.89 2.08 2gqkA4 ILE 181 HG12 -0.01 0.13 -0.01 -0.04 1.49 1.56 2gqkA4 ILE 181 HG13 0.14 0.09 0.06 -0.04 1.21 1.45 2gqkA4 ILE 181 HG23 0.03 -0.01 0.05 -0.04 0.93 0.96 2gqkA4 ILE 181 HD13 0.03 -0.05 -0.19 -0.04 0.88 0.63 2gqkA4 GLN 182 H -0.02 0.55 0.10 -0.55 8.47 8.55 2gqkA4 GLN 182 HA -0.01 0.02 0.34 -0.75 4.36 3.95 2gqkA4 GLN 182 HB2 -0.03 0.05 0.08 -0.04 2.15 2.20 2gqkA4 GLN 182 HB3 -0.02 -0.05 0.08 -0.04 2.02 1.98 2gqkA4 GLN 182 HG2 -0.01 -0.01 0.06 -0.04 2.40 2.39 2gqkA4 GLN 182 HG3 -0.01 0.18 0.16 -0.04 2.39 2.67 2gqkA4 GLN 182 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 2gqkA4 GLN 182 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 2gqkA4 VAL 183 H -0.04 0.42 -0.42 -0.55 8.24 7.64 2gqkA4 VAL 183 HA -0.05 0.01 0.71 -0.75 4.13 4.04 2gqkA4 VAL 183 HB -0.06 0.14 0.11 -0.04 2.12 2.27 2gqkA4 VAL 183 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 2gqkA4 VAL 183 HG23 -0.08 -0.04 -0.00 -0.04 0.95 0.78 2gqkA4 VAL 184 H -0.02 0.64 0.05 -0.55 8.24 8.36 2gqkA4 VAL 184 HA -0.01 0.01 0.39 -0.75 4.13 3.77 2gqkA4 VAL 184 HB 0.02 -0.02 0.12 -0.04 2.12 2.20 2gqkA4 VAL 184 HG13 0.01 0.03 0.02 -0.04 0.97 1.00 2gqkA4 VAL 184 HG23 0.01 0.02 0.04 -0.04 0.95 0.99 2gqkA4 ASP 185 H -0.01 0.47 -0.18 -0.55 8.40 8.13 2gqkA4 ASP 185 HA 0.00 0.05 0.49 -0.75 4.63 4.42 2gqkA4 ASP 185 HB2 -0.00 0.08 0.10 -0.04 2.71 2.84 2gqkA4 ASP 185 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 2gqkA4 GLU 186 H -0.02 0.35 -0.13 -0.55 8.60 8.26 2gqkA4 GLU 186 HA -0.02 0.02 0.43 -0.75 4.29 3.97 2gqkA4 GLU 186 HB2 -0.03 0.01 0.17 -0.04 2.09 2.19 2gqkA4 GLU 186 HB3 -0.04 0.15 0.24 -0.04 1.99 2.30 2gqkA4 GLU 186 HG2 -0.04 0.01 -0.26 -0.04 2.34 2.01 2gqkA4 GLU 186 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.22 2gqkA4 ILE 187 H -0.03 0.63 -0.11 -0.55 8.25 8.19 2gqkA4 ILE 187 HA -0.04 0.02 0.16 -0.75 4.18 3.57 2gqkA4 ILE 187 HB -0.06 0.15 0.09 -0.04 1.89 2.03 2gqkA4 ILE 187 HG12 -0.09 0.04 0.02 -0.04 1.49 1.42 2gqkA4 ILE 187 HG13 -0.09 -0.04 -0.01 -0.04 1.21 1.03 2gqkA4 ILE 187 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2gqkA4 ILE 187 HD13 -0.18 -0.01 -0.06 -0.04 0.88 0.59 2gqkA4 ASP 188 H -0.00 0.31 -0.42 -0.55 8.40 7.74 2gqkA4 ASP 188 HA 0.02 0.09 0.46 -0.75 4.63 4.44 2gqkA4 ASP 188 HB2 0.02 0.20 0.15 -0.04 2.71 3.04 2gqkA4 ASP 188 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 2gqkA4 SER 189 H -0.00 0.30 -0.22 -0.55 8.46 7.99 2gqkA4 SER 189 HA 0.00 0.05 0.59 -0.75 4.49 4.37 2gqkA4 SER 189 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 2gqkA4 SER 189 HB3 -0.01 0.14 0.14 -0.04 3.93 4.16 2gqkA4 ILE 190 H -0.01 0.20 -0.55 -0.55 8.25 7.34 2gqkA4 ILE 190 HA -0.01 0.09 0.75 -0.75 4.18 4.26 2gqkA4 ILE 190 HB -0.04 0.07 0.17 -0.04 1.89 2.05 2gqkA4 ILE 190 HG12 -0.03 0.20 -0.13 -0.04 1.49 1.49 2gqkA4 ILE 190 HG13 -0.05 -0.07 -0.07 -0.04 1.21 0.99 2gqkA4 ILE 190 HG23 -0.03 -0.03 0.04 -0.04 0.93 0.86 2gqkA4 ILE 190 HD13 -0.02 0.00 -0.10 -0.04 0.88 0.72 2gqkA4 THR 191 H 0.01 0.36 -0.64 -0.55 8.28 7.45 2gqkA4 THR 191 HA 0.03 0.12 0.21 -0.75 4.39 4.00 2gqkA4 THR 191 HB 0.02 -0.06 0.04 -0.04 4.32 4.28 2gqkA4 THR 191 HG23 0.03 0.00 0.08 -0.04 1.22 1.30 2gqkA4 THR 192 H 0.02 -0.03 -0.99 -0.55 8.28 6.73 2gqkA4 THR 192 HA 0.04 0.02 0.58 -0.75 4.39 4.28 2gqkA4 THR 192 HB 0.01 0.02 -0.03 -0.04 4.32 4.27 2gqkA4 THR 192 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.12 2gqkA4 LEU 193 H 0.04 0.59 0.08 -0.55 8.37 8.53 2gqkA4 LEU 193 HA 0.19 0.04 0.43 -0.75 4.35 4.26 2gqkA4 LEU 193 HB2 0.04 0.20 -0.01 -0.04 1.64 1.83 2gqkA4 LEU 193 HB3 0.16 -0.14 -0.03 -0.04 1.64 1.60 2gqkA4 LEU 193 HG -0.09 -0.01 -0.03 -0.04 1.64 1.47 2gqkA4 LEU 193 HD13 -0.11 0.00 -0.02 -0.04 0.93 0.76 2gqkA4 LEU 193 HD23 -0.19 -0.02 -0.11 -0.04 0.89 0.53 2gqkA4 PRO 194 HA 0.09 0.18 0.72 -0.51 4.44 4.93 2gqkA4 PRO 194 HB2 0.07 0.04 0.13 -0.04 2.28 2.49 2gqkA4 PRO 194 HB3 0.08 0.03 0.20 -0.04 2.02 2.28 2gqkA4 PRO 194 HG2 0.19 -0.10 0.31 -0.04 2.03 2.39 2gqkA4 PRO 194 HG3 0.02 0.05 0.14 -0.04 2.03 2.20 2gqkA4 PRO 194 HD2 0.58 0.07 0.26 -0.04 3.68 4.54 2gqkA4 PRO 194 HD3 0.35 0.17 0.10 -0.04 3.65 4.22 2gqkA4 ASP 195 H 0.24 0.26 0.25 -0.55 8.40 8.61 2gqkA4 ASP 195 HA 0.10 0.12 0.33 -0.75 4.63 4.42 2gqkA4 ASP 195 HB2 0.08 0.21 0.03 -0.04 2.71 2.99 2gqkA4 ASP 195 HB3 0.10 -0.07 -0.18 -0.04 2.70 2.51 2gqkA4 LEU 196 H 0.09 0.26 0.06 -0.55 8.37 8.23 2gqkA4 LEU 196 HA 0.19 0.23 0.69 -0.75 4.35 4.72 2gqkA4 LEU 196 HB2 0.05 0.00 -0.05 -0.04 1.64 1.60 2gqkA4 LEU 196 HB3 0.04 -0.02 0.08 -0.04 1.64 1.70 2gqkA4 LEU 196 HG 0.11 0.02 -0.13 -0.04 1.64 1.60 2gqkA4 LEU 196 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 2gqkA4 LEU 196 HD23 0.06 0.02 -0.40 -0.04 0.89 0.52 2gqkA4 THR 197 H 0.12 0.53 0.10 -0.55 8.28 8.48 2gqkA4 THR 197 HA 0.09 0.26 0.77 -0.75 4.39 4.75 2gqkA4 THR 197 HB 0.12 -0.03 0.07 -0.04 4.32 4.44 2gqkA4 THR 197 HG23 0.14 0.03 -0.14 -0.04 1.22 1.21 2gqkA4 PRO 198 HA 0.10 0.14 0.82 -0.51 4.44 4.99 2gqkA4 PRO 198 HB2 0.23 -0.02 -0.06 -0.04 2.28 2.39 2gqkA4 PRO 198 HB3 0.07 0.01 0.04 -0.04 2.02 2.09 2gqkA4 PRO 198 HG2 0.09 -0.06 0.04 -0.04 2.03 2.05 2gqkA4 PRO 198 HG3 0.04 0.05 -0.03 -0.04 2.03 2.05 2gqkA4 PRO 198 HD2 0.08 0.30 0.10 -0.04 3.68 4.12 2gqkA4 PRO 198 HD3 0.06 0.29 -0.03 -0.04 3.65 3.94 2gqkA4 LEU 199 H 0.10 0.63 0.28 -0.55 8.37 8.84 2gqkA4 LEU 199 HA -0.04 0.23 0.80 -0.75 4.35 4.58 2gqkA4 LEU 199 HB2 -0.16 -0.08 0.17 -0.04 1.64 1.52 2gqkA4 LEU 199 HB3 -0.20 -0.03 -0.08 -0.04 1.64 1.28 2gqkA4 LEU 199 HG -0.14 0.10 -0.20 -0.04 1.64 1.36 2gqkA4 LEU 199 HD13 -0.41 -0.02 -0.12 -0.04 0.93 0.34 2gqkA4 LEU 199 HD23 -0.37 0.03 -0.28 -0.04 0.89 0.23 2gqkA4 PHE 200 H 0.02 0.64 0.25 -0.55 8.34 8.70 2gqkA4 PHE 200 HA -1.16 0.12 0.64 -0.75 4.62 3.46 2gqkA4 PHE 200 HB2 -0.22 0.03 0.00 -0.04 3.15 2.93 2gqkA4 PHE 200 HB3 -0.14 0.01 0.16 -0.04 3.06 3.04 2gqkA4 PHE 200 HD2 -0.05 -0.01 -0.13 -0.04 7.28 7.05 2gqkA4 PHE 200 HE2 0.05 -0.01 -0.15 -0.04 7.38 7.23 2gqkA4 PHE 200 HZ 0.13 0.01 -0.13 -0.04 7.32 7.29 2gqkA4 ILE 201 H -0.63 0.79 0.38 -0.55 8.25 8.24 2gqkA4 ILE 201 HA -0.15 0.03 0.75 -0.75 4.18 4.06 2gqkA4 ILE 201 HB -0.09 0.01 0.05 -0.04 1.89 1.82 2gqkA4 ILE 201 HG12 -0.36 0.18 0.03 -0.04 1.49 1.30 2gqkA4 ILE 201 HG13 -0.29 -0.05 -0.09 -0.04 1.21 0.75 2gqkA4 ILE 201 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.66 2gqkA4 ILE 201 HD13 -0.27 -0.02 -0.25 -0.04 0.88 0.30 2gqkA4 SER 202 H -0.04 0.47 0.22 -0.55 8.46 8.57 2gqkA4 SER 202 HA -0.14 0.24 0.71 -0.75 4.49 4.55 2gqkA4 SER 202 HB2 0.11 0.05 0.07 -0.04 3.95 4.14 2gqkA4 SER 202 HB3 0.02 0.02 0.17 -0.04 3.93 4.10 2gqkA4 ILE 203 H -0.10 0.37 0.25 -0.55 8.25 8.23 2gqkA4 ILE 203 HA -0.14 0.14 0.71 -0.75 4.18 4.14 2gqkA4 ILE 203 HB -0.59 -0.02 0.12 -0.04 1.89 1.36 2gqkA4 ILE 203 HG12 -0.20 0.13 0.04 -0.04 1.49 1.43 2gqkA4 ILE 203 HG13 -0.32 -0.04 -0.18 -0.04 1.21 0.62 2gqkA4 ILE 203 HG23 -0.19 0.02 -0.09 -0.04 0.93 0.63 2gqkA4 ILE 203 HD13 -0.46 0.00 -0.03 -0.04 0.88 0.35 2gqkA4 ASP 204 H -0.02 0.09 -0.24 -0.55 8.40 7.69 2gqkA4 ASP 204 HA 0.07 0.18 0.60 -0.75 4.63 4.72 2gqkA4 ASP 204 HB2 0.30 0.10 -0.08 -0.04 2.71 2.99 2gqkA4 ASP 204 HB3 0.15 -0.06 0.14 -0.04 2.70 2.89 2gqkA4 PRO 205 HA 0.04 0.16 0.57 -0.51 4.44 4.71 2gqkA4 PRO 205 HB2 0.02 -0.02 0.07 -0.04 2.28 2.32 2gqkA4 PRO 205 HB3 0.02 0.06 -0.09 -0.04 2.02 1.97 2gqkA4 PRO 205 HG2 0.01 0.01 0.02 -0.04 2.03 2.02 2gqkA4 PRO 205 HG3 0.00 -0.01 -0.18 -0.04 2.03 1.80 2gqkA4 PRO 205 HD2 -0.00 0.15 0.19 -0.04 3.68 3.97 2gqkA4 PRO 205 HD3 -0.03 0.20 -0.46 -0.04 3.65 3.32 2gqkA4 GLU 206 H 0.08 0.15 -0.05 -0.55 8.60 8.23 2gqkA4 GLU 206 HA 0.07 0.11 0.48 -0.75 4.29 4.19 2gqkA4 GLU 206 HB2 -0.01 0.03 0.10 -0.04 2.09 2.16 2gqkA4 GLU 206 HB3 0.03 0.06 0.15 -0.04 1.99 2.19 2gqkA4 GLU 206 HG2 -0.06 0.04 0.03 -0.04 2.34 2.31 2gqkA4 GLU 206 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.23 2gqkA4 ARG 207 H 0.10 0.47 -0.73 -0.55 8.46 7.75 2gqkA4 ARG 207 HA 0.19 0.16 0.54 -0.75 4.34 4.47 2gqkA4 ARG 207 HB2 0.08 0.13 -0.15 -0.04 1.90 1.92 2gqkA4 ARG 207 HB3 0.04 -0.05 0.03 -0.04 1.80 1.78 2gqkA4 ARG 207 HG2 0.06 -0.02 -0.14 -0.04 1.67 1.52 2gqkA4 ARG 207 HG3 -0.12 -0.05 -0.06 -0.04 1.67 1.40 2gqkA4 ARG 207 HD2 -0.14 0.11 -0.04 -0.04 3.22 3.11 2gqkA4 ARG 207 HD3 -0.05 -0.06 -0.14 -0.04 3.22 2.93 2gqkA4 ASP 208 H 0.05 0.25 0.14 -0.55 8.40 8.29 2gqkA4 ASP 208 HA 0.03 0.13 0.63 -0.75 4.63 4.67 2gqkA4 ASP 208 HB2 0.01 0.05 -0.47 -0.04 2.71 2.26 2gqkA4 ASP 208 HB3 0.01 0.05 -0.08 -0.04 2.70 2.64 2gqkA4 THR 209 H 0.02 0.14 0.14 -0.55 8.28 8.03 2gqkA4 THR 209 HA 0.03 0.13 0.61 -0.75 4.39 4.40 2gqkA4 THR 209 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 2gqkA4 THR 209 HG23 0.01 0.05 0.07 -0.04 1.22 1.32 2gqkA4 LYS 210 H 0.03 0.20 0.17 -0.55 8.42 8.27 2gqkA4 LYS 210 HA 0.05 0.10 0.44 -0.75 4.32 4.15 2gqkA4 LYS 210 HB2 0.08 0.06 -0.01 -0.04 1.87 1.95 2gqkA4 LYS 210 HB3 0.05 0.04 0.05 -0.04 1.79 1.89 2gqkA4 LYS 210 HG2 0.05 0.07 -0.03 -0.04 1.46 1.51 2gqkA4 LYS 210 HG3 0.04 -0.13 0.09 -0.04 1.46 1.42 2gqkA4 LYS 210 HD2 0.07 -0.02 -0.32 -0.04 1.69 1.38 2gqkA4 LYS 210 HD3 0.08 0.03 -0.24 -0.04 1.68 1.50 2gqkA4 LYS 210 HE2 0.04 -0.02 -0.19 -0.04 2.99 2.77 2gqkA4 LYS 210 HE3 0.04 -0.10 -0.07 -0.04 2.99 2.82 2gqkA4 GLU 211 H 0.04 0.08 -0.13 -0.55 8.60 8.03 2gqkA4 GLU 211 HA 0.04 0.16 0.44 -0.75 4.29 4.17 2gqkA4 GLU 211 HB2 0.02 -0.10 0.04 -0.04 2.09 2.01 2gqkA4 GLU 211 HB3 0.01 0.06 -0.07 -0.04 1.99 1.96 2gqkA4 GLU 211 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 2gqkA4 GLU 211 HG3 0.03 0.07 0.04 -0.04 2.34 2.44 2gqkA4 ALA 212 H 0.01 0.17 -0.34 -0.55 8.40 7.70 2gqkA4 ALA 212 HA -0.01 0.10 0.47 -0.75 4.34 4.15 2gqkA4 ALA 212 HB3 -0.01 0.04 0.05 -0.04 1.41 1.44 2gqkA4 ILE 213 H 0.01 0.28 -0.19 -0.55 8.25 7.80 2gqkA4 ILE 213 HA 0.01 0.04 0.41 -0.75 4.18 3.89 2gqkA4 ILE 213 HB 0.04 0.15 0.09 -0.04 1.89 2.14 2gqkA4 ILE 213 HG12 0.02 0.08 -0.03 -0.04 1.49 1.52 2gqkA4 ILE 213 HG13 0.05 0.02 -0.08 -0.04 1.21 1.16 2gqkA4 ILE 213 HG23 0.05 -0.00 -0.14 -0.04 0.93 0.80 2gqkA4 ILE 213 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.74 2gqkA4 ALA 214 H -0.01 0.52 -0.14 -0.55 8.40 8.23 2gqkA4 ALA 214 HA -0.52 -0.02 0.40 -0.75 4.34 3.45 2gqkA4 ALA 214 HB3 0.02 0.07 0.11 -0.04 1.41 1.57 2gqkA4 ASN 215 H -0.04 0.49 -0.18 -0.55 8.53 8.26 2gqkA4 ASN 215 HA -0.06 0.02 0.33 -0.75 4.76 4.30 2gqkA4 ASN 215 HB2 -0.01 0.07 0.16 -0.04 2.88 3.06 2gqkA4 ASN 215 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.73 2gqkA4 ASN 215 HD21 -0.01 0.41 0.06 -0.04 7.03 7.45 2gqkA4 ASN 215 HD22 -0.00 -0.07 -0.01 -0.04 7.74 7.62 2gqkA4 TYR 216 H 0.05 0.37 -0.31 -0.55 8.29 7.85 2gqkA4 TYR 216 HA -0.11 0.05 0.59 -0.75 4.56 4.33 2gqkA4 TYR 216 HB2 -0.08 -0.00 0.07 -0.04 3.06 2.99 2gqkA4 TYR 216 HB3 -0.14 0.09 0.14 -0.04 2.98 3.04 2gqkA4 TYR 216 HD2 -0.20 0.01 -0.05 -0.04 7.15 6.87 2gqkA4 TYR 216 HE2 0.00 -0.03 -0.08 -0.04 6.85 6.70 2gqkA4 VAL 217 H -0.11 0.59 -0.02 -0.55 8.24 8.15 2gqkA4 VAL 217 HA -0.20 -0.02 0.24 -0.75 4.13 3.40 2gqkA4 VAL 217 HB -0.35 0.08 0.15 -0.04 2.12 1.96 2gqkA4 VAL 217 HG13 -0.14 -0.05 -0.25 -0.04 0.97 0.48 2gqkA4 VAL 217 HG23 -0.34 -0.04 -0.09 -0.04 0.95 0.44 2gqkA4 LYS 218 H -0.17 0.69 -0.03 -0.55 8.42 8.35 2gqkA4 LYS 218 HA -0.04 0.14 0.09 -0.75 4.32 3.76 2gqkA4 LYS 218 HB2 -0.02 -0.05 0.00 -0.04 1.87 1.76 2gqkA4 LYS 218 HB3 -0.10 0.00 0.05 -0.04 1.79 1.70 2gqkA4 LYS 218 HG2 -0.07 -0.08 -0.16 -0.04 1.46 1.11 2gqkA4 LYS 218 HG3 -0.10 0.07 0.04 -0.04 1.46 1.43 2gqkA4 LYS 218 HD2 -0.06 0.02 -0.28 -0.04 1.69 1.33 2gqkA4 LYS 218 HD3 -0.03 -0.05 -0.09 -0.04 1.68 1.47 2gqkA4 LYS 218 HE2 -0.04 -0.07 -0.03 -0.04 2.99 2.81 2gqkA4 LYS 218 HE3 -0.06 0.18 0.04 -0.04 2.99 3.10 2gqkA4 GLU 219 H -0.17 0.29 -0.35 -0.55 8.60 7.82 2gqkA4 GLU 219 HA -0.12 0.04 0.38 -0.75 4.29 3.83 2gqkA4 GLU 219 HB2 -0.44 0.08 0.01 -0.04 2.09 1.70 2gqkA4 GLU 219 HB3 -0.25 -0.06 0.07 -0.04 1.99 1.72 2gqkA4 GLU 219 HG2 -0.15 0.23 0.09 -0.04 2.34 2.47 2gqkA4 GLU 219 HG3 -0.16 -0.05 0.05 -0.04 2.34 2.14 2gqkA4 PHE 220 H -0.09 0.35 -0.32 -0.55 8.34 7.73 2gqkA4 PHE 220 HA -0.09 0.04 0.65 -0.75 4.62 4.47 2gqkA4 PHE 220 HB2 -0.15 0.20 0.10 -0.04 3.15 3.26 2gqkA4 PHE 220 HB3 -0.09 -0.08 0.01 -0.04 3.06 2.86 2gqkA4 PHE 220 HD2 -0.28 0.06 0.01 -0.04 7.28 7.03 2gqkA4 PHE 220 HE2 -0.83 -0.05 -0.07 -0.04 7.38 6.38 2gqkA4 PHE 220 HZ -0.19 -0.08 -0.05 -0.04 7.32 6.95 2gqkA4 SER 221 H 0.06 0.29 -0.15 -0.55 8.46 8.11 2gqkA4 SER 221 HA 0.03 0.08 0.31 -0.75 4.49 4.15 2gqkA4 SER 221 HB2 0.04 0.19 0.33 -0.04 3.95 4.47 2gqkA4 SER 221 HB3 0.06 -0.07 -0.13 -0.04 3.93 3.74 2gqkA4 PRO 222 HA 0.06 0.12 0.44 -0.51 4.44 4.56 2gqkA4 PRO 222 HB2 0.04 0.02 0.04 -0.04 2.28 2.35 2gqkA4 PRO 222 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 2gqkA4 PRO 222 HG2 0.03 0.03 0.04 -0.04 2.03 2.09 2gqkA4 PRO 222 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 2gqkA4 PRO 222 HD2 0.03 0.09 0.21 -0.04 3.68 3.97 2gqkA4 PRO 222 HD3 0.02 0.19 0.17 -0.04 3.65 3.98 2gqkA4 LYS 223 H 0.05 0.06 -0.26 -0.55 8.42 7.72 2gqkA4 LYS 223 HA 0.07 0.09 0.62 -0.75 4.32 4.35 2gqkA4 LYS 223 HB2 0.05 -0.03 0.02 -0.04 1.87 1.87 2gqkA4 LYS 223 HB3 0.06 0.07 0.07 -0.04 1.79 1.95 2gqkA4 LYS 223 HG2 0.05 0.01 0.02 -0.04 1.46 1.49 2gqkA4 LYS 223 HG3 0.04 -0.05 0.00 -0.04 1.46 1.41 2gqkA4 LYS 223 HD2 0.04 0.03 0.03 -0.04 1.69 1.74 2gqkA4 LYS 223 HD3 0.05 0.04 0.03 -0.04 1.68 1.76 2gqkA4 LYS 223 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 2gqkA4 LYS 223 HE3 0.03 -0.01 0.01 -0.04 2.99 2.99 2gqkA4 LEU 224 H 0.07 0.24 -0.36 -0.55 8.37 7.78 2gqkA4 LEU 224 HA 0.09 0.18 0.70 -0.75 4.35 4.57 2gqkA4 LEU 224 HB2 0.06 -0.08 0.00 -0.04 1.64 1.58 2gqkA4 LEU 224 HB3 0.05 0.15 0.03 -0.04 1.64 1.83 2gqkA4 LEU 224 HG 0.13 0.06 -0.02 -0.04 1.64 1.77 2gqkA4 LEU 224 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 2gqkA4 LEU 224 HD23 -0.00 -0.02 -0.19 -0.04 0.89 0.64 2gqkA4 VAL 225 H 0.11 0.62 0.32 -0.55 8.24 8.73 2gqkA4 VAL 225 HA 0.36 0.12 0.83 -0.75 4.13 4.68 2gqkA4 VAL 225 HB 0.13 -0.14 0.03 -0.04 2.12 2.10 2gqkA4 VAL 225 HG13 0.12 0.05 -0.24 -0.04 0.97 0.85 2gqkA4 VAL 225 HG23 0.12 0.01 -0.11 -0.04 0.95 0.93 2gqkA4 GLY 226 H 0.65 0.11 0.16 -0.55 8.43 8.80 2gqkA4 GLY 226 HA2 0.18 0.25 0.82 -0.51 4.01 4.75 2gqkA4 GLY 226 HA3 0.12 -0.01 0.26 -0.51 4.01 3.87 2gqkA4 LEU 227 H 0.11 0.66 0.34 -0.55 8.37 8.94 2gqkA4 LEU 227 HA 0.07 0.36 0.82 -0.75 4.35 4.85 2gqkA4 LEU 227 HB2 -0.08 0.01 0.05 -0.04 1.64 1.57 2gqkA4 LEU 227 HB3 -0.09 -0.05 -0.11 -0.04 1.64 1.35 2gqkA4 LEU 227 HG -0.13 -0.02 -0.21 -0.04 1.64 1.24 2gqkA4 LEU 227 HD13 0.13 0.00 -0.32 -0.04 0.93 0.70 2gqkA4 LEU 227 HD23 -0.02 -0.01 -0.41 -0.04 0.89 0.41 2gqkA4 THR 228 H 0.04 0.54 0.28 -0.55 8.28 8.59 2gqkA4 THR 228 HA 0.01 0.08 0.60 -0.75 4.39 4.33 2gqkA4 THR 228 HB 0.05 0.01 -0.04 -0.04 4.32 4.30 2gqkA4 THR 228 HG23 0.04 -0.01 0.01 -0.04 1.22 1.22 2gqkA4 GLY 229 H 0.02 0.26 0.11 -0.55 8.43 8.27 2gqkA4 GLY 229 HA2 0.04 0.16 0.39 -0.51 4.01 4.09 2gqkA4 GLY 229 HA3 0.03 -0.04 0.48 -0.51 4.01 3.96 2gqkA4 THR 230 H 0.03 0.08 0.19 -0.55 8.28 8.03 2gqkA4 THR 230 HA 0.02 0.29 0.73 -0.75 4.39 4.67 2gqkA4 THR 230 HB 0.02 0.15 0.14 -0.04 4.32 4.60 2gqkA4 THR 230 HG23 0.02 0.00 0.09 -0.04 1.22 1.30 2gqkA4 ARG 231 H 0.01 0.24 0.13 -0.55 8.46 8.29 2gqkA4 ARG 231 HA 0.02 0.11 0.38 -0.75 4.34 4.09 2gqkA4 ARG 231 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 2gqkA4 ARG 231 HB3 0.02 0.08 0.06 -0.04 1.80 1.92 2gqkA4 ARG 231 HG2 0.01 0.04 0.03 -0.04 1.67 1.71 2gqkA4 ARG 231 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 2gqkA4 ARG 231 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 2gqkA4 ARG 231 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2gqkA4 GLU 232 H 0.02 0.03 -0.33 -0.55 8.60 7.77 2gqkA4 GLU 232 HA 0.02 0.16 0.38 -0.75 4.29 4.09 2gqkA4 GLU 232 HB2 0.02 -0.08 0.08 -0.04 2.09 2.07 2gqkA4 GLU 232 HB3 0.02 0.12 0.03 -0.04 1.99 2.11 2gqkA4 GLU 232 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 2gqkA4 GLU 232 HG3 0.01 0.09 0.01 -0.04 2.34 2.41 2gqkA4 GLU 233 H 0.03 0.07 -0.08 -0.55 8.60 8.08 2gqkA4 GLU 233 HA 0.06 0.13 0.64 -0.75 4.29 4.37 2gqkA4 GLU 233 HB2 0.04 0.01 0.02 -0.04 2.09 2.12 2gqkA4 GLU 233 HB3 0.07 -0.03 -0.02 -0.04 1.99 1.97 2gqkA4 GLU 233 HG2 0.08 0.28 -0.01 -0.04 2.34 2.65 2gqkA4 GLU 233 HG3 0.06 0.03 -0.01 -0.04 2.34 2.37 2gqkA4 VAL 234 H 0.02 0.46 -0.13 -0.55 8.24 8.03 2gqkA4 VAL 234 HA 0.00 0.09 0.48 -0.75 4.13 3.95 2gqkA4 VAL 234 HB 0.02 -0.04 0.04 -0.04 2.12 2.09 2gqkA4 VAL 234 HG13 0.01 0.04 -0.08 -0.04 0.97 0.90 2gqkA4 VAL 234 HG23 -0.01 0.04 -0.18 -0.04 0.95 0.75 2gqkA4 ASP 235 H 0.03 0.54 -0.20 -0.55 8.40 8.22 2gqkA4 ASP 235 HA 0.01 0.05 0.61 -0.75 4.63 4.55 2gqkA4 ASP 235 HB2 0.01 0.00 0.10 -0.04 2.71 2.78 2gqkA4 ASP 235 HB3 0.01 0.09 0.17 -0.04 2.70 2.93 2gqkA4 GLN 236 H 0.03 0.51 -0.10 -0.55 8.47 8.37 2gqkA4 GLN 236 HA 0.02 0.06 0.24 -0.75 4.36 3.93 2gqkA4 GLN 236 HB2 0.05 0.11 0.21 -0.04 2.15 2.48 2gqkA4 GLN 236 HB3 0.10 -0.04 0.19 -0.04 2.02 2.23 2gqkA4 GLN 236 HG2 0.08 0.03 0.13 -0.04 2.40 2.60 2gqkA4 GLN 236 HG3 0.13 -0.10 -0.21 -0.04 2.39 2.16 2gqkA4 GLN 236 HE21 0.00 -0.13 0.05 -0.04 6.97 6.85 2gqkA4 GLN 236 HE22 -0.01 0.02 -0.08 -0.04 7.69 7.58 2gqkA4 VAL 237 H 0.05 0.54 -0.38 -0.55 8.24 7.90 2gqkA4 VAL 237 HA 0.17 -0.00 0.50 -0.75 4.13 4.05 2gqkA4 VAL 237 HB 0.03 0.16 0.10 -0.04 2.12 2.36 2gqkA4 VAL 237 HG13 0.20 -0.01 -0.20 -0.04 0.97 0.93 2gqkA4 VAL 237 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.77 2gqkA4 ALA 238 H 0.03 0.45 -0.12 -0.55 8.40 8.21 2gqkA4 ALA 238 HA 0.01 -0.13 0.46 -0.75 4.34 3.92 2gqkA4 ALA 238 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 2gqkA4 ARG 239 H 0.00 0.50 -0.36 -0.55 8.46 8.05 2gqkA4 ARG 239 HA -0.03 0.09 0.45 -0.75 4.34 4.10 2gqkA4 ARG 239 HB2 -0.01 -0.04 -0.12 -0.04 1.90 1.69 2gqkA4 ARG 239 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.74 2gqkA4 ARG 239 HG2 -0.03 0.03 -0.10 -0.04 1.67 1.53 2gqkA4 ARG 239 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.59 2gqkA4 ARG 239 HD2 -0.01 -0.04 -0.10 -0.04 3.22 3.04 2gqkA4 ARG 239 HD3 -0.00 -0.04 -0.17 -0.04 3.22 2.97 2gqkA4 ALA 240 H -0.08 0.30 -0.14 -0.55 8.40 7.94 2gqkA4 ALA 240 HA -0.26 0.09 0.69 -0.75 4.34 4.11 2gqkA4 ALA 240 HB3 -0.50 -0.03 0.13 -0.04 1.41 0.96 2gqkA4 TYR 241 H -0.12 0.47 0.09 -0.55 8.29 8.17 2gqkA4 TYR 241 HA -0.13 0.12 0.62 -0.75 4.56 4.41 2gqkA4 TYR 241 HB2 0.03 0.04 0.04 -0.04 3.06 3.13 2gqkA4 TYR 241 HB3 -0.72 -0.01 -0.03 -0.04 2.98 2.19 2gqkA4 TYR 241 HD2 -0.18 0.07 -0.01 -0.04 7.15 6.99 2gqkA4 TYR 241 HE2 0.11 -0.03 -0.03 -0.04 6.85 6.85 2gqkA4 ARG 242 H 0.13 0.12 0.08 -0.55 8.46 8.24 2gqkA4 ARG 242 HA 0.04 0.11 0.52 -0.75 4.34 4.25 2gqkA4 ARG 242 HB2 0.12 0.08 0.34 -0.04 1.90 2.41 2gqkA4 ARG 242 HB3 0.06 -0.08 0.09 -0.04 1.80 1.84 2gqkA4 ARG 242 HG2 0.02 0.02 0.01 -0.04 1.67 1.67 2gqkA4 ARG 242 HG3 0.02 -0.03 -0.61 -0.04 1.67 1.01 2gqkA4 ARG 242 HD2 -0.00 -0.01 -0.10 -0.04 3.22 3.07 2gqkA4 ARG 242 HD3 0.03 0.07 -0.04 -0.04 3.22 3.25 2gqkA4 VAL 243 H -0.02 0.30 0.25 -0.55 8.24 8.22 2gqkA4 VAL 243 HA -0.07 0.12 0.64 -0.75 4.13 4.06 2gqkA4 VAL 243 HB -0.14 -0.02 0.01 -0.04 2.12 1.94 2gqkA4 VAL 243 HG13 -1.15 0.01 -0.18 -0.04 0.97 -0.39 2gqkA4 VAL 243 HG23 -0.05 -0.02 -0.08 -0.04 0.95 0.76 2gqkA4 TYR 244 H 0.06 0.24 0.20 -0.55 8.29 8.24 2gqkA4 TYR 244 HA -0.23 0.16 0.48 -0.75 4.56 4.22 2gqkA4 TYR 244 HB2 -0.05 0.10 -0.02 -0.04 3.06 3.05 2gqkA4 TYR 244 HB3 -0.02 -0.06 0.03 -0.04 2.98 2.88 2gqkA4 TYR 244 HD2 -0.06 0.00 -0.09 -0.04 7.15 6.96 2gqkA4 TYR 244 HE2 -0.05 -0.01 -0.05 -0.04 6.85 6.70 2gqkA4 TYR 245 H -1.13 0.31 0.12 -0.55 8.29 7.04 2gqkA4 TYR 245 HA -0.14 -0.05 0.42 -0.75 4.56 4.03 2gqkA4 TYR 245 HB2 -0.18 0.09 -0.04 -0.04 3.06 2.89 2gqkA4 TYR 245 HB3 -0.15 0.11 -0.09 -0.04 2.98 2.81 2gqkA4 TYR 245 HD2 -0.19 -0.02 -0.28 -0.04 7.15 6.62 2gqkA4 TYR 245 HE2 -0.13 0.00 -0.05 -0.04 6.85 6.62 2gqkA4 SER 246 H 0.01 0.02 0.08 -0.55 8.46 8.03 2gqkA4 SER 246 HA -0.09 0.26 0.72 -0.75 4.49 4.63 2gqkA4 SER 246 HB2 0.04 -0.11 0.19 -0.04 3.95 4.03 2gqkA4 SER 246 HB3 0.03 0.11 0.03 -0.04 3.93 4.06 2gqkA4 PRO 247 HA 0.07 0.09 0.49 -0.51 4.44 4.58 2gqkA4 PRO 247 HB2 0.02 0.09 -0.07 -0.04 2.28 2.28 2gqkA4 PRO 247 HB3 0.07 -0.01 0.05 -0.04 2.02 2.09 2gqkA4 PRO 247 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2gqkA4 PRO 247 HG3 0.07 0.03 0.04 -0.04 2.03 2.13 2gqkA4 PRO 247 HD2 -0.03 0.10 0.26 -0.04 3.68 3.96 2gqkA4 PRO 247 HD3 0.10 0.21 -0.02 -0.04 3.65 3.90 2gqkA4 GLY 248 H 0.11 0.56 0.18 -0.55 8.43 8.75 2gqkA4 GLY 248 HA2 0.04 0.18 0.61 -0.51 4.01 4.33 2gqkA4 GLY 248 HA3 0.08 -0.14 0.25 -0.51 4.01 3.69 2gqkA4 PRO 249 HA -0.01 0.09 0.53 -0.51 4.44 4.55 2gqkA4 PRO 249 HB2 0.00 0.00 0.21 -0.04 2.28 2.45 2gqkA4 PRO 249 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2gqkA4 PRO 249 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 2gqkA4 PRO 249 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 2gqkA4 PRO 249 HD2 0.03 0.15 0.15 -0.04 3.68 3.96 2gqkA4 PRO 249 HD3 0.02 0.20 0.24 -0.04 3.65 4.07 2gqkA4 LYS 250 H 0.06 0.43 -0.42 -0.55 8.42 7.93 2gqkA4 LYS 250 HA 0.07 0.13 0.23 -0.75 4.32 4.00 2gqkA4 LYS 250 HB2 0.02 0.20 0.14 -0.04 1.87 2.20 2gqkA4 LYS 250 HB3 0.03 -0.18 -0.15 -0.04 1.79 1.45 2gqkA4 LYS 250 HG2 0.02 -0.00 -0.28 -0.04 1.46 1.16 2gqkA4 LYS 250 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 2gqkA4 LYS 250 HD2 0.03 -0.24 0.09 -0.04 1.69 1.52 2gqkA4 LYS 250 HD3 0.05 0.18 0.09 -0.04 1.68 1.97 2gqkA4 LYS 250 HE2 0.03 0.08 0.01 -0.04 2.99 3.06 2gqkA4 LYS 250 HE3 0.01 0.07 0.01 -0.04 2.99 3.05 2gqkA4 ASP 251 H 0.04 -0.07 -0.09 -0.55 8.40 7.74 2gqkA4 ASP 251 HA 0.03 0.24 0.72 -0.75 4.63 4.88 2gqkA4 ASP 251 HB2 0.03 -0.09 0.02 -0.04 2.71 2.63 2gqkA4 ASP 251 HB3 0.03 0.09 -0.00 -0.04 2.70 2.77 2gqkA4 GLU 252 H 0.02 -0.15 0.00 -0.55 8.60 7.92 2gqkA4 GLU 252 HA 0.01 0.22 0.55 -0.75 4.29 4.32 2gqkA4 GLU 252 HB2 0.01 0.06 -0.08 -0.04 2.09 2.04 2gqkA4 GLU 252 HB3 0.00 -0.06 0.13 -0.04 1.99 2.02 2gqkA4 GLU 252 HG2 0.00 0.01 -0.08 -0.04 2.34 2.24 2gqkA4 GLU 252 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 2gqkA4 ASP 253 H 0.00 0.16 0.17 -0.55 8.40 8.19 2gqkA4 ASP 253 HA 0.01 0.08 0.29 -0.75 4.63 4.26 2gqkA4 ASP 253 HB2 0.01 0.18 0.04 -0.04 2.71 2.90 2gqkA4 ASP 253 HB3 0.00 0.01 0.01 -0.04 2.70 2.69 2gqkA4 GLU 254 H 0.02 0.21 0.15 -0.55 8.60 8.43 2gqkA4 GLU 254 HA 0.03 0.08 0.33 -0.75 4.29 3.97 2gqkA4 GLU 254 HB2 -0.00 0.10 0.02 -0.04 2.09 2.17 2gqkA4 GLU 254 HB3 0.00 0.04 0.23 -0.04 1.99 2.22 2gqkA4 GLU 254 HG2 0.01 -0.07 -0.01 -0.04 2.34 2.22 2gqkA4 GLU 254 HG3 0.00 0.03 0.00 -0.04 2.34 2.33 2gqkA4 ASP 255 H 0.02 -0.12 -0.42 -0.55 8.40 7.33 2gqkA4 ASP 255 HA -0.15 0.27 0.74 -0.75 4.63 4.74 2gqkA4 ASP 255 HB2 -0.06 -0.01 0.04 -0.04 2.71 2.63 2gqkA4 ASP 255 HB3 -0.06 0.18 -0.04 -0.04 2.70 2.74 2gqkA4 TYR 256 H -0.28 0.23 0.06 -0.55 8.29 7.75 2gqkA4 TYR 256 HA -0.00 -0.13 0.11 -0.75 4.56 3.79 2gqkA4 TYR 256 HB2 0.04 0.19 0.17 -0.04 3.06 3.42 2gqkA4 TYR 256 HB3 -0.01 0.12 0.39 -0.04 2.98 3.45 2gqkA4 TYR 256 HD2 0.06 0.07 -0.32 -0.04 7.15 6.91 2gqkA4 TYR 256 HE2 0.16 0.03 -0.08 -0.04 6.85 6.92 2gqkA4 ILE 257 H 0.13 0.08 0.06 -0.55 8.25 7.97 2gqkA4 ILE 257 HA 0.25 0.14 0.74 -0.75 4.18 4.55 2gqkA4 ILE 257 HB 0.10 -0.00 0.09 -0.04 1.89 2.04 2gqkA4 ILE 257 HG12 0.09 -0.05 -0.06 -0.04 1.49 1.43 2gqkA4 ILE 257 HG13 0.16 0.02 0.04 -0.04 1.21 1.39 2gqkA4 ILE 257 HG23 0.08 0.02 -0.06 -0.04 0.93 0.93 2gqkA4 ILE 257 HD13 0.07 0.02 -0.02 -0.04 0.88 0.90 2gqkA4 VAL 258 H 0.10 0.18 -0.05 -0.55 8.24 7.93 2gqkA4 VAL 258 HA 0.01 0.20 0.06 -0.75 4.13 3.65 2gqkA4 VAL 258 HB 0.09 0.10 0.22 -0.04 2.12 2.49 2gqkA4 VAL 258 HG13 -0.18 -0.00 -0.16 -0.04 0.97 0.59 2gqkA4 VAL 258 HG23 -0.16 0.03 -0.21 -0.04 0.95 0.57 2gqkA4 ASP 259 H -0.03 0.19 0.09 -0.55 8.40 8.10 2gqkA4 ASP 259 HA -0.10 0.10 0.58 -0.75 4.63 4.46 2gqkA4 ASP 259 HB2 -0.05 0.02 0.15 -0.04 2.71 2.79 2gqkA4 ASP 259 HB3 0.00 0.07 0.15 -0.04 2.70 2.88 2gqkA4 HIS 260 H -0.22 0.13 0.09 -0.55 8.41 7.87 2gqkA4 HIS 260 HA -0.03 0.15 0.64 -0.75 4.63 4.63 2gqkA4 HIS 260 HB2 -0.01 0.10 -0.09 -0.04 3.26 3.23 2gqkA4 HIS 260 HB3 -0.23 0.12 -0.19 -0.04 3.20 2.86 2gqkA4 HIS 260 HD2 0.09 0.15 -0.09 -0.04 6.97 7.07 2gqkA4 HIS 260 HE1 0.29 0.07 0.11 -0.04 7.75 8.17 2gqkA4 THR 261 H 0.13 0.31 0.16 -0.55 8.28 8.34 2gqkA4 THR 261 HA 0.10 -0.03 0.46 -0.75 4.39 4.17 2gqkA4 THR 261 HB 0.14 0.03 0.14 -0.04 4.32 4.58 2gqkA4 THR 261 HG23 0.15 0.03 0.14 -0.04 1.22 1.50 2gqkA4 ILE 262 H 0.10 0.07 0.16 -0.55 8.25 8.04 2gqkA4 ILE 262 HA 0.18 0.19 0.33 -0.75 4.18 4.12 2gqkA4 ILE 262 HB 0.07 -0.07 0.14 -0.04 1.89 1.99 2gqkA4 ILE 262 HG12 0.04 -0.05 0.09 -0.04 1.49 1.53 2gqkA4 ILE 262 HG13 0.07 0.15 0.08 -0.04 1.21 1.47 2gqkA4 ILE 262 HG23 0.08 0.02 0.04 -0.04 0.93 1.03 2gqkA4 ILE 262 HD13 0.02 -0.04 0.11 -0.04 0.88 0.93 2gqkA4 ILE 263 H 0.26 0.48 -0.03 -0.55 8.25 8.42 2gqkA4 ILE 263 HA 0.03 0.14 0.68 -0.75 4.18 4.27 2gqkA4 ILE 263 HB 0.38 0.00 0.01 -0.04 1.89 2.24 2gqkA4 ILE 263 HG12 0.24 -0.13 -0.23 -0.04 1.49 1.33 2gqkA4 ILE 263 HG13 0.25 0.08 -0.08 -0.04 1.21 1.42 2gqkA4 ILE 263 HG23 -0.25 0.02 -0.19 -0.04 0.93 0.46 2gqkA4 ILE 263 HD13 0.10 0.00 -0.17 -0.04 0.88 0.77 2gqkA4 MET 264 H -0.16 0.44 0.16 -0.55 8.47 8.36 2gqkA4 MET 264 HA -0.15 0.24 0.76 -0.75 4.52 4.61 2gqkA4 MET 264 HB2 -0.02 -0.00 -0.07 -0.04 2.15 2.02 2gqkA4 MET 264 HB3 0.04 0.06 0.14 -0.04 2.03 2.23 2gqkA4 MET 264 HG2 -0.12 -0.05 -0.29 -0.04 2.63 2.14 2gqkA4 MET 264 HG3 -0.04 0.08 -0.19 -0.04 2.56 2.38 2gqkA4 MET 264 HE3 -0.37 -0.00 -0.21 -0.04 2.10 1.47 2gqkA4 TYR 265 H -0.10 0.76 0.34 -0.55 8.29 8.74 2gqkA4 TYR 265 HA -0.35 0.12 0.98 -0.75 4.56 4.55 2gqkA4 TYR 265 HB2 -0.35 -0.05 0.15 -0.04 3.06 2.77 2gqkA4 TYR 265 HB3 -0.31 0.04 0.02 -0.04 2.98 2.69 2gqkA4 TYR 265 HD2 -0.27 0.04 -0.05 -0.04 7.15 6.83 2gqkA4 TYR 265 HE2 0.10 0.03 -0.08 -0.04 6.85 6.87 2gqkA4 LEU 266 H -0.39 0.70 0.40 -0.55 8.37 8.55 2gqkA4 LEU 266 HA -0.08 0.30 1.03 -0.75 4.35 4.84 2gqkA4 LEU 266 HB2 -0.24 -0.03 0.01 -0.04 1.64 1.34 2gqkA4 LEU 266 HB3 -0.23 -0.11 0.20 -0.04 1.64 1.46 2gqkA4 LEU 266 HG 0.08 -0.02 -0.21 -0.04 1.64 1.45 2gqkA4 LEU 266 HD13 0.17 0.04 -0.03 -0.04 0.93 1.06 2gqkA4 LEU 266 HD23 -0.28 -0.01 -0.08 -0.04 0.89 0.48 2gqkA4 ILE 267 H 0.00 0.71 0.38 -0.55 8.25 8.80 2gqkA4 ILE 267 HA -0.01 0.20 0.96 -0.75 4.18 4.58 2gqkA4 ILE 267 HB 0.00 -0.03 0.09 -0.04 1.89 1.90 2gqkA4 ILE 267 HG12 0.03 0.02 0.03 -0.04 1.49 1.53 2gqkA4 ILE 267 HG13 -0.07 -0.08 -0.36 -0.04 1.21 0.67 2gqkA4 ILE 267 HG23 0.03 0.05 -0.18 -0.04 0.93 0.79 2gqkA4 ILE 267 HD13 0.18 -0.01 -0.07 -0.04 0.88 0.94 2gqkA4 GLY 268 H -0.04 0.57 0.25 -0.55 8.43 8.67 2gqkA4 GLY 268 HA2 -0.93 0.09 0.68 -0.51 4.01 3.34 2gqkA4 GLY 268 HA3 -0.68 0.06 0.37 -0.51 4.01 3.25 2gqkA4 PRO 269 HA -0.26 -0.07 0.65 -0.51 4.44 4.25 2gqkA4 PRO 269 HB2 -0.20 0.06 -0.02 -0.04 2.28 2.09 2gqkA4 PRO 269 HB3 -0.41 0.09 -0.38 -0.04 2.02 1.28 2gqkA4 PRO 269 HG2 -0.54 -0.01 0.04 -0.04 2.03 1.48 2gqkA4 PRO 269 HG3 -0.89 0.08 0.02 -0.04 2.03 1.20 2gqkA4 PRO 269 HD2 -2.85 0.07 0.24 -0.04 3.68 1.11 2gqkA4 PRO 269 HD3 -2.70 0.13 0.04 -0.04 3.65 1.08 2gqkA4 ASP 270 H -0.07 0.09 0.06 -0.55 8.40 7.94 2gqkA4 ASP 270 HA -0.01 0.06 0.27 -0.75 4.63 4.19 2gqkA4 ASP 270 HB2 0.06 0.14 0.13 -0.04 2.71 3.01 2gqkA4 ASP 270 HB3 0.01 -0.00 0.10 -0.04 2.70 2.76 2gqkA4 GLY 271 H -0.04 0.32 -0.93 -0.55 8.43 7.24 2gqkA4 GLY 271 HA2 0.02 0.06 0.16 -0.51 4.01 3.74 2gqkA4 GLY 271 HA3 0.03 0.12 0.48 -0.51 4.01 4.12 2gqkA4 GLU 272 H 0.09 0.17 -0.02 -0.55 8.60 8.28 2gqkA4 GLU 272 HA 0.13 0.08 0.67 -0.75 4.29 4.43 2gqkA4 GLU 272 HB2 0.24 -0.03 0.06 -0.04 2.09 2.32 2gqkA4 GLU 272 HB3 0.19 0.10 -0.06 -0.04 1.99 2.18 2gqkA4 GLU 272 HG2 0.09 0.01 -0.05 -0.04 2.34 2.35 2gqkA4 GLU 272 HG3 0.13 0.02 -0.04 -0.04 2.34 2.41 2gqkA4 PHE 273 H 0.27 0.17 0.21 -0.55 8.34 8.43 2gqkA4 PHE 273 HA 0.12 0.09 0.84 -0.75 4.62 4.92 2gqkA4 PHE 273 HB2 0.09 -0.02 0.13 -0.04 3.15 3.31 2gqkA4 PHE 273 HB3 0.10 0.00 0.18 -0.04 3.06 3.30 2gqkA4 PHE 273 HD2 0.15 -0.01 -0.21 -0.04 7.28 7.18 2gqkA4 PHE 273 HE2 0.24 -0.00 -0.11 -0.04 7.38 7.46 2gqkA4 PHE 273 HZ 0.00 -0.00 -0.08 -0.04 7.32 7.20 2gqkA4 LEU 274 H -0.18 0.46 0.36 -0.55 8.37 8.46 2gqkA4 LEU 274 HA 0.24 0.15 0.69 -0.75 4.35 4.67 2gqkA4 LEU 274 HB2 0.13 0.06 0.09 -0.04 1.64 1.88 2gqkA4 LEU 274 HB3 0.47 -0.02 -0.02 -0.04 1.64 2.03 2gqkA4 LEU 274 HG 0.18 0.03 -0.31 -0.04 1.64 1.51 2gqkA4 LEU 274 HD13 0.34 -0.01 -0.14 -0.04 0.93 1.08 2gqkA4 LEU 274 HD23 0.33 0.02 -0.10 -0.04 0.89 1.09 2gqkA4 ASP 275 H -0.22 0.37 0.38 -0.55 8.40 8.39 2gqkA4 ASP 275 HA 0.11 0.13 0.68 -0.75 4.63 4.80 2gqkA4 ASP 275 HB2 0.30 0.19 -0.32 -0.04 2.71 2.84 2gqkA4 ASP 275 HB3 0.02 -0.02 -0.06 -0.04 2.70 2.59 2gqkA4 TYR 276 H -0.24 0.16 0.08 -0.55 8.29 7.74 2gqkA4 TYR 276 HA -0.73 0.23 0.89 -0.75 4.56 4.20 2gqkA4 TYR 276 HB2 -0.93 0.02 -0.00 -0.04 3.06 2.10 2gqkA4 TYR 276 HB3 -0.41 0.06 -0.05 -0.04 2.98 2.54 2gqkA4 TYR 276 HD2 0.01 -0.04 -0.11 -0.04 7.15 6.97 2gqkA4 TYR 276 HE2 0.17 0.00 -0.01 -0.04 6.85 6.97 2gqkA4 PHE 277 H -1.14 0.28 0.22 -0.55 8.34 7.15 2gqkA4 PHE 277 HA -0.13 0.03 0.65 -0.75 4.62 4.41 2gqkA4 PHE 277 HB2 -0.09 0.05 -0.01 -0.04 3.15 3.07 2gqkA4 PHE 277 HB3 -0.10 -0.01 0.06 -0.04 3.06 2.96 2gqkA4 PHE 277 HD2 -0.11 0.01 -0.00 -0.04 7.28 7.13 2gqkA4 PHE 277 HE2 -0.18 0.01 -0.09 -0.04 7.38 7.08 2gqkA4 PHE 277 HZ -0.16 0.03 -0.09 -0.04 7.32 7.06 2gqkA4 GLY 278 H 0.05 0.08 0.18 -0.55 8.43 8.20 2gqkA4 GLY 278 HA2 0.04 0.25 0.74 -0.51 4.01 4.54 2gqkA4 GLY 278 HA3 0.04 -0.11 0.42 -0.51 4.01 3.84 2gqkA4 GLN 279 H 0.03 0.04 0.17 -0.55 8.47 8.16 2gqkA4 GLN 279 HA 0.02 0.12 0.55 -0.75 4.36 4.29 2gqkA4 GLN 279 HB2 0.02 -0.01 0.18 -0.04 2.15 2.29 2gqkA4 GLN 279 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 2gqkA4 GLN 279 HG2 0.01 0.03 0.07 -0.04 2.40 2.47 2gqkA4 GLN 279 HG3 0.01 -0.08 0.16 -0.04 2.39 2.43 2gqkA4 GLN 279 HE21 0.01 0.01 0.06 -0.04 6.97 7.02 2gqkA4 GLN 279 HE22 0.02 -0.02 0.06 -0.04 7.69 7.72 2gqkA4 ASN 280 H -0.00 0.13 0.16 -0.55 8.53 8.27 2gqkA4 ASN 280 HA -0.02 0.01 0.34 -0.75 4.76 4.34 2gqkA4 ASN 280 HB2 -0.02 0.17 -0.05 -0.04 2.88 2.94 2gqkA4 ASN 280 HB3 -0.02 -0.01 0.08 -0.04 2.79 2.80 2gqkA4 ASN 280 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.94 2gqkA4 ASN 280 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.63 2gqkA4 LYS 281 H -0.02 0.23 -0.80 -0.55 8.42 7.27 2gqkA4 LYS 281 HA -0.12 0.02 0.52 -0.75 4.32 3.98 2gqkA4 LYS 281 HB2 -0.21 -0.07 0.03 -0.04 1.87 1.58 2gqkA4 LYS 281 HB3 -0.08 0.06 -0.04 -0.04 1.79 1.69 2gqkA4 LYS 281 HG2 -0.00 0.05 -0.03 -0.04 1.46 1.44 2gqkA4 LYS 281 HG3 -0.05 -0.09 -0.24 -0.04 1.46 1.04 2gqkA4 LYS 281 HD2 0.12 -0.10 -0.08 -0.04 1.69 1.59 2gqkA4 LYS 281 HD3 0.20 0.11 -0.15 -0.04 1.68 1.79 2gqkA4 LYS 281 HE2 -0.01 -0.13 -0.11 -0.04 2.99 2.70 2gqkA4 LYS 281 HE3 0.09 0.03 -0.09 -0.04 2.99 2.97 2gqkA4 ARG 282 H -0.15 0.19 0.19 -0.55 8.46 8.13 2gqkA4 ARG 282 HA -0.07 0.15 0.57 -0.75 4.34 4.23 2gqkA4 ARG 282 HB2 -0.06 0.28 -0.46 -0.04 1.90 1.62 2gqkA4 ARG 282 HB3 -0.07 -0.06 -0.07 -0.04 1.80 1.56 2gqkA4 ARG 282 HG2 -0.05 -0.26 0.14 -0.04 1.67 1.46 2gqkA4 ARG 282 HG3 -0.04 0.11 0.11 -0.04 1.67 1.80 2gqkA4 ARG 282 HD2 -0.03 0.03 0.02 -0.04 3.22 3.20 2gqkA4 ARG 282 HD3 -0.04 0.09 -0.03 -0.04 3.22 3.20 2gqkA4 LYS 283 H -0.07 0.22 0.15 -0.55 8.42 8.17 2gqkA4 LYS 283 HA -0.09 0.14 0.23 -0.75 4.32 3.85 2gqkA4 LYS 283 HB2 -0.05 0.03 0.17 -0.04 1.87 1.97 2gqkA4 LYS 283 HB3 -0.05 -0.06 0.18 -0.04 1.79 1.82 2gqkA4 LYS 283 HG2 -0.06 0.15 0.03 -0.04 1.46 1.54 2gqkA4 LYS 283 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.40 2gqkA4 LYS 283 HD2 -0.05 -0.03 -0.15 -0.04 1.69 1.42 2gqkA4 LYS 283 HD3 -0.07 -0.06 -0.38 -0.04 1.68 1.13 2gqkA4 LYS 283 HE2 -0.05 -0.08 -0.82 -0.04 2.99 2.00 2gqkA4 LYS 283 HE3 -0.04 -0.01 -0.12 -0.04 2.99 2.78 2gqkA4 GLY 284 H -0.07 0.13 0.04 -0.55 8.43 7.99 2gqkA4 GLY 284 HA2 -0.07 0.14 0.37 -0.51 4.01 3.94 2gqkA4 GLY 284 HA3 -0.06 0.10 0.31 -0.51 4.01 3.85 2gqkA4 GLU 285 H -0.09 0.02 -0.34 -0.55 8.60 7.64 2gqkA4 GLU 285 HA -0.10 0.11 0.44 -0.75 4.29 3.98 2gqkA4 GLU 285 HB2 -0.13 0.01 0.09 -0.04 2.09 2.02 2gqkA4 GLU 285 HB3 -0.13 0.07 0.03 -0.04 1.99 1.92 2gqkA4 GLU 285 HG2 -0.08 0.10 -0.01 -0.04 2.34 2.32 2gqkA4 GLU 285 HG3 -0.07 0.04 -0.03 -0.04 2.34 2.24 2gqkA4 ILE 286 H -0.17 0.63 0.04 -0.55 8.25 8.20 2gqkA4 ILE 286 HA -0.39 0.02 0.49 -0.75 4.18 3.54 2gqkA4 ILE 286 HB -0.17 0.13 0.11 -0.04 1.89 1.92 2gqkA4 ILE 286 HG12 -0.48 0.02 -0.01 -0.04 1.49 0.98 2gqkA4 ILE 286 HG13 -0.29 -0.16 0.09 -0.04 1.21 0.81 2gqkA4 ILE 286 HG23 -0.15 0.01 -0.16 -0.04 0.93 0.58 2gqkA4 ILE 286 HD13 -0.13 -0.01 -0.20 -0.04 0.88 0.50 2gqkA4 ALA 287 H -0.13 0.53 -0.11 -0.55 8.40 8.15 2gqkA4 ALA 287 HA -0.14 0.05 0.42 -0.75 4.34 3.92 2gqkA4 ALA 287 HB3 -0.09 0.03 0.11 -0.04 1.41 1.41 2gqkA4 ALA 288 H -0.11 0.59 -0.06 -0.55 8.40 8.27 2gqkA4 ALA 288 HA -0.08 0.03 0.40 -0.75 4.34 3.94 2gqkA4 ALA 288 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 2gqkA4 SER 289 H -0.15 0.53 -0.25 -0.55 8.46 8.04 2gqkA4 SER 289 HA -0.03 0.03 0.53 -0.75 4.49 4.26 2gqkA4 SER 289 HB2 -0.20 0.08 0.12 -0.04 3.95 3.91 2gqkA4 SER 289 HB3 -0.31 0.05 0.16 -0.04 3.93 3.79 2gqkA4 ILE 290 H -0.19 0.73 0.01 -0.55 8.25 8.24 2gqkA4 ILE 290 HA -0.28 -0.00 0.47 -0.75 4.18 3.61 2gqkA4 ILE 290 HB -0.24 0.10 0.17 -0.04 1.89 1.88 2gqkA4 ILE 290 HG12 -0.13 -0.04 -0.02 -0.04 1.49 1.25 2gqkA4 ILE 290 HG13 -0.16 0.03 0.05 -0.04 1.21 1.09 2gqkA4 ILE 290 HG23 -0.57 -0.00 -0.12 -0.04 0.93 0.20 2gqkA4 ILE 290 HD13 -0.10 -0.02 -0.13 -0.04 0.88 0.59 2gqkA4 ALA 291 H -0.17 0.64 -0.15 -0.55 8.40 8.18 2gqkA4 ALA 291 HA -0.19 0.03 0.37 -0.75 4.34 3.79 2gqkA4 ALA 291 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35 2gqkA4 THR 292 H -0.04 0.28 -0.45 -0.55 8.28 7.52 2gqkA4 THR 292 HA 0.01 0.03 0.58 -0.75 4.39 4.26 2gqkA4 THR 292 HB 0.11 0.11 0.25 -0.04 4.32 4.75 2gqkA4 THR 292 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.14 2gqkA4 HIS 293 H 0.21 0.50 0.00 -0.55 8.41 8.57 2gqkA4 HIS 293 HA 0.12 0.03 0.43 -0.75 4.63 4.46 2gqkA4 HIS 293 HB2 -0.08 0.08 0.15 -0.04 3.26 3.37 2gqkA4 HIS 293 HB3 0.20 -0.04 0.03 -0.04 3.20 3.34 2gqkA4 HIS 293 HD2 0.02 0.14 0.07 -0.04 6.97 7.15 2gqkA4 HIS 293 HE1 0.12 0.00 -0.18 -0.04 7.75 7.65 2gqkA4 MET 294 H -0.17 0.50 -0.21 -0.55 8.47 8.04 2gqkA4 MET 294 HA 0.19 -0.02 0.59 -0.75 4.52 4.52 2gqkA4 MET 294 HB2 -0.64 -0.01 0.01 -0.04 2.15 1.47 2gqkA4 MET 294 HB3 -0.16 0.06 0.04 -0.04 2.03 1.92 2gqkA4 MET 294 HG2 0.09 0.09 -0.32 -0.04 2.63 2.45 2gqkA4 MET 294 HG3 0.16 -0.07 -0.04 -0.04 2.56 2.56 2gqkA4 MET 294 HE3 -0.05 -0.02 -0.19 -0.04 2.10 1.81 2gqkA4 ARG 295 H 0.03 0.33 -0.27 -0.55 8.46 8.00 2gqkA4 ARG 295 HA 0.07 -0.02 0.35 -0.75 4.34 3.99 2gqkA4 ARG 295 HB2 0.03 0.16 0.25 -0.04 1.90 2.30 2gqkA4 ARG 295 HB3 0.04 -0.08 0.04 -0.04 1.80 1.76 2gqkA4 ARG 295 HG2 0.03 0.05 0.10 -0.04 1.67 1.81 2gqkA4 ARG 295 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 2gqkA4 ARG 295 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 2gqkA4 ARG 295 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 2gqkA4 PRO 296 HA 0.07 0.02 0.55 -0.51 4.44 4.58 2gqkA4 PRO 296 HB2 0.10 -0.04 0.02 -0.04 2.28 2.32 2gqkA4 PRO 296 HB3 0.06 -0.07 0.10 -0.04 2.02 2.07 2gqkA4 PRO 296 HG2 0.30 0.17 0.04 -0.04 2.03 2.50 2gqkA4 PRO 296 HG3 0.08 -0.08 0.06 -0.04 2.03 2.04 2gqkA4 PRO 296 HD2 0.15 0.03 -0.38 -0.04 3.68 3.44 2gqkA4 PRO 296 HD3 0.07 0.07 0.11 -0.04 3.65 3.86 2gqkA4 TYR 297 H 0.37 0.29 -0.42 -0.55 8.29 7.97 2gqkA4 TYR 297 HA 0.12 -0.03 0.12 -0.75 4.56 4.01 2gqkA4 TYR 297 HB2 0.43 0.20 0.23 -0.04 3.06 3.88 2gqkA4 TYR 297 HB3 0.37 -0.08 0.20 -0.04 2.98 3.43 2gqkA4 TYR 297 HD2 0.14 0.01 0.07 -0.04 7.15 7.33 2gqkA4 TYR 297 HE2 -0.07 0.00 -0.01 -0.04 6.85 6.73 2gqkA4 ARG 298 H 0.38 0.04 0.15 -0.55 8.46 8.48 2gqkA4 ARG 298 HA 0.06 0.06 0.38 -0.75 4.34 4.08 2gqkA4 ARG 298 HB2 0.21 -0.02 0.09 -0.04 1.90 2.14 2gqkA4 ARG 298 HB3 0.08 -0.00 0.08 -0.04 1.80 1.92 2gqkA4 ARG 298 HG2 -0.02 0.01 0.04 -0.04 1.67 1.65 2gqkA4 ARG 298 HG3 -0.08 -0.03 0.06 -0.04 1.67 1.57 2gqkA4 ARG 298 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2gqkA4 ARG 298 HD3 0.10 -0.01 -0.02 -0.04 3.22 3.25 2gqkA4 LYS 299 H 0.27 0.09 -0.19 -0.55 8.42 8.03 2gqkA4 LYS 299 HA 0.10 0.10 0.70 -0.75 4.32 4.46 2gqkA4 LYS 299 HB2 0.21 -0.11 0.03 -0.04 1.87 1.96 2gqkA4 LYS 299 HB3 0.11 0.03 0.12 -0.04 1.79 2.01 2gqkA4 LYS 299 HG2 0.13 -0.13 -0.16 -0.04 1.46 1.26 2gqkA4 LYS 299 HG3 0.15 0.05 -0.02 -0.04 1.46 1.60 2gqkA4 LYS 299 HD2 0.07 0.01 0.15 -0.04 1.69 1.88 2gqkA4 LYS 299 HD3 0.07 -0.09 0.09 -0.04 1.68 1.71 2gqkA4 LYS 299 HE2 0.06 -0.14 0.03 -0.04 2.99 2.90 2gqkA4 LYS 299 HE3 0.08 -0.12 -0.04 -0.04 2.99 2.86 2gqkA4 LYS 300 H 0.07 0.16 0.14 -0.55 8.42 8.24 2gqkA4 LYS 300 HA 0.07 0.27 0.71 -0.75 4.32 4.61 2gqkA4 LYS 300 HB2 0.04 -0.08 -0.04 -0.04 1.87 1.75 2gqkA4 LYS 300 HB3 0.04 -0.05 0.04 -0.04 1.79 1.77 2gqkA4 LYS 300 HG2 0.06 -0.02 -0.55 -0.04 1.46 0.91 2gqkA4 LYS 300 HG3 0.04 -0.11 -0.10 -0.04 1.46 1.25 2gqkA4 LYS 300 HD2 0.05 -0.15 0.03 -0.04 1.69 1.58 2gqkA4 LYS 300 HD3 0.08 0.25 0.08 -0.04 1.68 2.05 2gqkA4 LYS 300 HE2 0.07 0.17 -0.12 -0.04 2.99 3.07 2gqkA4 LYS 300 HE3 0.04 -0.23 -0.05 -0.04 2.99 2.71 2gqkA4 SER 301 H 0.03 0.44 0.04 -0.55 8.46 8.43 2gqkA4 SER 301 HA 0.01 0.05 0.19 -0.75 4.49 3.99 2gqkA4 SER 301 HB2 0.01 0.20 0.10 -0.04 3.95 4.22 2gqkA4 SER 301 HB3 0.00 0.02 -0.15 -0.04 3.93 3.77