============================================================================= 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 7.139 -26.276 19.259 -99.200 -91.000 PHE 12 1.000 3.177 -5.196 7.883 -99.200 -91.000 HIS 17 0.900 -1.142 7.464 8.365 -99.200 -91.000 TYR 27 0.840 -2.669 -1.929 7.823 -99.200 -91.000 TRP 31 1.040 -12.909 -5.669 0.826 -99.200 -91.000 TRP6 31 1.020 -12.691 -6.777 -1.289 -99.200 -91.000 TYR 35 0.840 -0.815 2.920 -2.403 -99.200 -91.000 PHE 36 1.000 6.086 -2.608 -2.261 -99.200 -91.000 PHE 38 1.000 11.023 8.350 -0.715 -99.200 -91.000 HIS 40 0.900 15.086 11.097 -1.589 -99.200 -91.000 PHE 72 1.000 3.578 7.200 0.096 -99.200 -91.000 TYR 88 0.840 3.527 13.050 -0.716 -99.200 -91.000 PHE 92 1.000 -1.911 12.187 -2.525 -99.200 -91.000 TYR 113 0.840 1.573 -8.556 0.894 -99.200 -91.000 TYR 116 0.840 14.600 -3.144 -9.532 -99.200 -91.000 TYR 117 0.840 14.776 -0.813 -3.062 -99.200 -91.000 TYR 128 0.840 18.689 8.040 -1.093 -99.200 -91.000 HIS 132 0.900 7.633 4.872 -6.543 -99.200 -91.000 TYR 137 0.840 2.382 -5.577 -5.097 -99.200 -91.000 PHE 145 1.000 -2.767 -11.729 -6.042 -99.200 -91.000 TYR 148 0.840 -0.653 -8.218 -11.474 -99.200 -91.000 PHE 149 1.000 -6.625 -3.617 -9.394 -99.200 -91.000 HIS 165 0.900 -11.409 -8.669 -7.241 -99.200 -91.000 TYR 169 0.840 -11.899 -13.544 -1.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqkA12 SER 129 HA -0.73 -0.06 0.23 -0.75 4.49 3.18 2gqkA12 SER 129 HB2 -0.19 -0.02 0.04 -0.04 3.95 3.74 2gqkA12 SER 129 HB3 -0.20 -0.01 0.01 -0.04 3.93 3.69 2gqkA12 PHE 130 H -0.32 0.29 0.16 -0.55 8.34 7.93 2gqkA12 PHE 130 HA -0.00 0.05 0.52 -0.75 4.62 4.43 2gqkA12 PHE 130 HB2 -0.00 -0.15 0.04 -0.04 3.15 2.99 2gqkA12 PHE 130 HB3 -0.00 0.16 0.10 -0.04 3.06 3.27 2gqkA12 PHE 130 HD2 -0.00 0.01 -0.16 -0.04 7.28 7.09 2gqkA12 PHE 130 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.26 2gqkA12 PHE 130 HZ -0.00 -0.03 -0.04 -0.04 7.32 7.20 2gqkA12 THR 131 H 0.15 0.17 0.15 -0.55 8.28 8.20 2gqkA12 THR 131 HA 0.08 0.13 0.59 -0.75 4.39 4.44 2gqkA12 THR 131 HB 0.05 -0.03 0.07 -0.04 4.32 4.37 2gqkA12 THR 131 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 2gqkA12 GLY 132 H 0.13 -0.03 -0.16 -0.55 8.43 7.82 2gqkA12 GLY 132 HA2 -0.07 0.01 0.23 -0.51 4.01 3.68 2gqkA12 GLY 132 HA3 0.03 0.06 0.45 -0.51 4.01 4.04 2gqkA12 LYS 133 H -0.01 0.17 0.12 -0.55 8.42 8.14 2gqkA12 LYS 133 HA -0.01 0.10 0.36 -0.75 4.32 4.01 2gqkA12 LYS 133 HB2 -0.03 0.14 0.13 -0.04 1.87 2.08 2gqkA12 LYS 133 HB3 -0.04 -0.10 -0.14 -0.04 1.79 1.48 2gqkA12 LYS 133 HG2 -0.02 0.10 -0.25 -0.04 1.46 1.25 2gqkA12 LYS 133 HG3 -0.02 0.03 0.04 -0.04 1.46 1.47 2gqkA12 LYS 133 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.58 2gqkA12 LYS 133 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 2gqkA12 LYS 133 HE2 -0.04 -0.01 -0.08 -0.04 2.99 2.82 2gqkA12 LYS 133 HE3 -0.03 -0.00 -0.08 -0.04 2.99 2.84 2gqkA12 PRO 134 HA -0.01 0.03 0.59 -0.51 4.44 4.54 2gqkA12 PRO 134 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 2gqkA12 PRO 134 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 2gqkA12 PRO 134 HG2 -0.02 0.06 0.12 -0.04 2.03 2.16 2gqkA12 PRO 134 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 2gqkA12 PRO 134 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 2gqkA12 PRO 134 HD3 -0.00 0.14 0.13 -0.04 3.65 3.88 2gqkA12 LEU 135 H -0.02 0.12 0.16 -0.55 8.37 8.09 2gqkA12 LEU 135 HA -0.02 0.20 0.65 -0.75 4.35 4.43 2gqkA12 LEU 135 HB2 -0.02 -0.00 0.16 -0.04 1.64 1.73 2gqkA12 LEU 135 HB3 -0.02 0.05 0.00 -0.04 1.64 1.63 2gqkA12 LEU 135 HG -0.02 0.03 -0.00 -0.04 1.64 1.61 2gqkA12 LEU 135 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.90 2gqkA12 LEU 135 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.89 2gqkA12 LEU 136 H -0.03 0.06 -0.29 -0.55 8.37 7.57 2gqkA12 LEU 136 HA -0.03 0.22 0.80 -0.75 4.35 4.59 2gqkA12 LEU 136 HB2 -0.02 -0.07 0.05 -0.04 1.64 1.56 2gqkA12 LEU 136 HB3 -0.03 -0.02 0.21 -0.04 1.64 1.76 2gqkA12 LEU 136 HG -0.06 0.08 0.18 -0.04 1.64 1.80 2gqkA12 LEU 136 HD13 -0.03 0.02 0.10 -0.04 0.93 0.98 2gqkA12 LEU 136 HD23 -0.02 -0.01 0.07 -0.04 0.89 0.88 2gqkA12 GLY 137 H -0.07 0.08 0.16 -0.55 8.43 8.05 2gqkA12 GLY 137 HA2 -0.14 0.12 0.67 -0.51 4.01 4.15 2gqkA12 GLY 137 HA3 -0.24 0.03 0.34 -0.51 4.01 3.63 2gqkA12 GLY 138 H -0.09 0.06 0.03 -0.55 8.43 7.88 2gqkA12 GLY 138 HA2 0.00 -0.08 0.36 -0.51 4.01 3.78 2gqkA12 GLY 138 HA3 -0.03 0.23 0.71 -0.51 4.01 4.42 2gqkA12 PRO 139 HA -0.10 0.01 0.73 -0.51 4.44 4.56 2gqkA12 PRO 139 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.17 2gqkA12 PRO 139 HB3 -0.04 0.03 0.05 -0.04 2.02 2.02 2gqkA12 PRO 139 HG2 -0.01 0.04 0.01 -0.04 2.03 2.04 2gqkA12 PRO 139 HG3 -0.02 0.21 0.00 -0.04 2.03 2.17 2gqkA12 PRO 139 HD2 -0.02 0.10 -0.50 -0.04 3.68 3.21 2gqkA12 PRO 139 HD3 -0.03 0.24 -0.15 -0.04 3.65 3.67 2gqkA12 PHE 140 H -0.18 0.30 0.34 -0.55 8.34 8.25 2gqkA12 PHE 140 HA -0.00 0.12 0.29 -0.75 4.62 4.27 2gqkA12 PHE 140 HB2 0.01 -0.11 0.13 -0.04 3.15 3.14 2gqkA12 PHE 140 HB3 -0.00 0.20 -0.06 -0.04 3.06 3.16 2gqkA12 PHE 140 HD2 0.04 -0.08 -0.26 -0.04 7.28 6.94 2gqkA12 PHE 140 HE2 0.14 0.06 -0.30 -0.04 7.38 7.23 2gqkA12 PHE 140 HZ 0.24 0.08 -0.34 -0.04 7.32 7.25 2gqkA12 SER 141 H 0.24 0.07 0.11 -0.55 8.46 8.33 2gqkA12 SER 141 HA 0.15 0.48 0.81 -0.75 4.49 5.18 2gqkA12 SER 141 HB2 0.05 0.05 0.13 -0.04 3.95 4.15 2gqkA12 SER 141 HB3 0.06 -0.00 -0.24 -0.04 3.93 3.70 2gqkA12 LEU 142 H 0.51 0.07 -0.01 -0.55 8.37 8.40 2gqkA12 LEU 142 HA 0.06 0.01 0.52 -0.75 4.35 4.18 2gqkA12 LEU 142 HB2 -0.01 -0.00 -0.10 -0.04 1.64 1.48 2gqkA12 LEU 142 HB3 -0.01 0.10 -0.13 -0.04 1.64 1.56 2gqkA12 LEU 142 HG -0.07 -0.09 -0.24 -0.04 1.64 1.20 2gqkA12 LEU 142 HD13 -0.38 -0.01 -0.06 -0.04 0.93 0.44 2gqkA12 LEU 142 HD23 -0.22 -0.00 -0.28 -0.04 0.89 0.34 2gqkA12 THR 143 H 0.05 0.66 0.46 -0.55 8.28 8.90 2gqkA12 THR 143 HA 0.09 0.22 0.88 -0.75 4.39 4.82 2gqkA12 THR 143 HB 0.04 -0.06 0.21 -0.04 4.32 4.47 2gqkA12 THR 143 HG23 0.05 -0.04 -0.12 -0.04 1.22 1.08 2gqkA12 THR 144 H 0.10 0.25 0.08 -0.55 8.28 8.16 2gqkA12 THR 144 HA 0.19 0.37 0.80 -0.75 4.39 5.00 2gqkA12 THR 144 HB 0.32 -0.13 0.11 -0.04 4.32 4.58 2gqkA12 THR 144 HG23 0.22 0.06 -0.07 -0.04 1.22 1.38 2gqkA12 HIS 145 H 0.43 0.50 0.25 -0.55 8.41 9.04 2gqkA12 HIS 145 HA 0.06 0.10 0.46 -0.75 4.63 4.50 2gqkA12 HIS 145 HB2 0.07 0.03 0.11 -0.04 3.26 3.43 2gqkA12 HIS 145 HB3 0.09 -0.03 0.12 -0.04 3.20 3.34 2gqkA12 HIS 145 HD2 0.06 0.05 0.03 -0.04 6.97 7.06 2gqkA12 HIS 145 HE1 0.08 0.09 0.07 -0.04 7.75 7.95 2gqkA12 THR 146 H -0.08 0.05 -0.15 -0.55 8.28 7.55 2gqkA12 THR 146 HA -0.16 0.18 0.61 -0.75 4.39 4.26 2gqkA12 THR 146 HB -0.38 0.06 0.06 -0.04 4.32 4.02 2gqkA12 THR 146 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 2gqkA12 GLY 147 H 0.03 0.33 -0.68 -0.55 8.43 7.57 2gqkA12 GLY 147 HA2 0.03 0.04 0.19 -0.51 4.01 3.76 2gqkA12 GLY 147 HA3 0.01 0.11 0.16 -0.51 4.01 3.78 2gqkA12 GLU 148 H 0.04 -0.05 -0.16 -0.55 8.60 7.89 2gqkA12 GLU 148 HA 0.02 0.13 0.25 -0.75 4.29 3.93 2gqkA12 GLU 148 HB2 0.04 -0.09 -0.13 -0.04 2.09 1.87 2gqkA12 GLU 148 HB3 0.01 0.10 0.07 -0.04 1.99 2.13 2gqkA12 GLU 148 HG2 -0.00 0.06 -0.04 -0.04 2.34 2.32 2gqkA12 GLU 148 HG3 0.01 -0.00 -0.19 -0.04 2.34 2.12 2gqkA12 ARG 149 H 0.02 0.21 0.18 -0.55 8.46 8.32 2gqkA12 ARG 149 HA 0.06 0.19 0.69 -0.75 4.34 4.52 2gqkA12 ARG 149 HB2 0.02 -0.00 0.10 -0.04 1.90 1.98 2gqkA12 ARG 149 HB3 0.01 -0.03 0.15 -0.04 1.80 1.89 2gqkA12 ARG 149 HG2 0.02 -0.04 -0.00 -0.04 1.67 1.60 2gqkA12 ARG 149 HG3 0.03 0.06 -0.15 -0.04 1.67 1.56 2gqkA12 ARG 149 HD2 0.05 -0.00 0.10 -0.04 3.22 3.33 2gqkA12 ARG 149 HD3 0.05 0.04 0.04 -0.04 3.22 3.31 2gqkA12 LYS 150 H 0.12 0.72 0.10 -0.55 8.42 8.80 2gqkA12 LYS 150 HA -0.01 0.13 0.77 -0.75 4.32 4.45 2gqkA12 LYS 150 HB2 0.17 -0.07 -0.20 -0.04 1.87 1.72 2gqkA12 LYS 150 HB3 0.40 -0.03 -0.21 -0.04 1.79 1.90 2gqkA12 LYS 150 HG2 0.15 -0.02 -0.14 -0.04 1.46 1.41 2gqkA12 LYS 150 HG3 -0.14 -0.01 0.01 -0.04 1.46 1.28 2gqkA12 LYS 150 HD2 -0.07 0.12 -0.05 -0.04 1.69 1.65 2gqkA12 LYS 150 HD3 0.03 -0.13 -0.20 -0.04 1.68 1.33 2gqkA12 LYS 150 HE2 -0.06 -0.05 -0.08 -0.04 2.99 2.76 2gqkA12 LYS 150 HE3 -0.47 0.02 -0.08 -0.04 2.99 2.42 2gqkA12 THR 151 H -0.15 0.24 0.18 -0.55 8.28 8.00 2gqkA12 THR 151 HA -1.38 0.10 0.55 -0.75 4.39 2.91 2gqkA12 THR 151 HB -0.41 -0.04 0.32 -0.04 4.32 4.15 2gqkA12 THR 151 HG23 -0.12 0.07 -0.15 -0.04 1.22 0.98 2gqkA12 ASP 152 H -0.99 0.38 0.21 -0.55 8.40 7.46 2gqkA12 ASP 152 HA 0.19 0.04 0.33 -0.75 4.63 4.44 2gqkA12 ASP 152 HB2 0.08 0.00 0.15 -0.04 2.71 2.89 2gqkA12 ASP 152 HB3 -0.01 0.10 0.19 -0.04 2.70 2.94 2gqkA12 LYS 153 H -0.14 0.17 -0.10 -0.55 8.42 7.79 2gqkA12 LYS 153 HA -0.01 0.11 0.39 -0.75 4.32 4.06 2gqkA12 LYS 153 HB2 -0.07 -0.04 0.08 -0.04 1.87 1.80 2gqkA12 LYS 153 HB3 -0.06 0.04 -0.01 -0.04 1.79 1.73 2gqkA12 LYS 153 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 2gqkA12 LYS 153 HG3 -0.03 0.00 0.03 -0.04 1.46 1.43 2gqkA12 LYS 153 HD2 -0.02 -0.02 0.08 -0.04 1.69 1.69 2gqkA12 LYS 153 HD3 -0.01 0.09 0.15 -0.04 1.68 1.86 2gqkA12 LYS 153 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 2gqkA12 LYS 153 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.92 2gqkA12 ASP 154 H -0.12 0.22 -0.67 -0.55 8.40 7.29 2gqkA12 ASP 154 HA -0.13 0.11 0.59 -0.75 4.63 4.45 2gqkA12 ASP 154 HB2 -0.20 -0.13 0.14 -0.04 2.71 2.48 2gqkA12 ASP 154 HB3 -0.48 0.04 0.12 -0.04 2.70 2.34 2gqkA12 TYR 155 H 0.03 0.17 -0.05 -0.55 8.29 7.89 2gqkA12 TYR 155 HA 0.03 0.07 0.29 -0.75 4.56 4.20 2gqkA12 TYR 155 HB2 0.05 0.08 0.13 -0.04 3.06 3.28 2gqkA12 TYR 155 HB3 0.04 -0.01 -0.08 -0.04 2.98 2.90 2gqkA12 TYR 155 HD2 0.10 0.05 -0.08 -0.04 7.15 7.17 2gqkA12 TYR 155 HE2 0.18 -0.02 -0.17 -0.04 6.85 6.79 2gqkA12 LEU 156 H 0.10 0.50 0.05 -0.55 8.37 8.48 2gqkA12 LEU 156 HA 0.02 0.02 0.22 -0.75 4.35 3.86 2gqkA12 LEU 156 HB2 0.05 -0.05 -0.04 -0.04 1.64 1.56 2gqkA12 LEU 156 HB3 0.02 -0.02 0.07 -0.04 1.64 1.67 2gqkA12 LEU 156 HG 0.00 0.07 -0.17 -0.04 1.64 1.50 2gqkA12 LEU 156 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 2gqkA12 LEU 156 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2gqkA12 GLY 157 H -0.01 0.21 0.29 -0.55 8.43 8.38 2gqkA12 GLY 157 HA2 0.00 -0.05 0.42 -0.51 4.01 3.87 2gqkA12 GLY 157 HA3 0.02 0.11 0.29 -0.51 4.01 3.92 2gqkA12 GLN 158 H 0.04 0.36 0.24 -0.55 8.47 8.56 2gqkA12 GLN 158 HA 0.16 0.17 0.66 -0.75 4.36 4.59 2gqkA12 GLN 158 HB2 0.17 0.10 0.18 -0.04 2.15 2.56 2gqkA12 GLN 158 HB3 0.11 -0.04 0.02 -0.04 2.02 2.08 2gqkA12 GLN 158 HG2 0.14 0.08 -0.10 -0.04 2.40 2.48 2gqkA12 GLN 158 HG3 0.17 0.12 -0.07 -0.04 2.39 2.56 2gqkA12 GLN 158 HE21 0.11 0.20 0.04 -0.04 6.97 7.28 2gqkA12 GLN 158 HE22 0.09 -0.07 -0.07 -0.04 7.69 7.60 2gqkA12 TRP 159 H 0.38 0.55 0.20 -0.55 7.97 8.55 2gqkA12 TRP 159 HA 0.01 0.08 0.90 -0.75 4.62 4.86 2gqkA12 TRP 159 HB2 0.03 0.12 0.03 -0.04 3.23 3.36 2gqkA12 TRP 159 HB3 0.02 -0.05 -0.05 -0.04 3.23 3.10 2gqkA12 TRP 159 HD1 0.04 0.00 -0.18 -0.04 7.22 7.03 2gqkA12 TRP 159 HE1 0.06 0.03 -0.07 -0.04 10.20 10.18 2gqkA12 TRP 159 HE3 0.02 -0.03 -0.09 -0.04 7.59 7.45 2gqkA12 TRP 159 HZ2 0.12 0.27 -0.09 -0.04 7.44 7.70 2gqkA12 TRP 159 HZ3 0.10 -0.09 -0.08 -0.04 7.13 7.02 2gqkA12 TRP 159 HH2 0.10 0.00 -0.10 -0.04 7.19 7.14 2gqkA12 LEU 160 H 0.01 0.64 0.32 -0.55 8.37 8.80 2gqkA12 LEU 160 HA 0.06 0.36 0.93 -0.75 4.35 4.95 2gqkA12 LEU 160 HB2 -0.06 0.12 0.06 -0.04 1.64 1.73 2gqkA12 LEU 160 HB3 -0.10 -0.11 -0.13 -0.04 1.64 1.26 2gqkA12 LEU 160 HG -0.08 -0.09 -0.14 -0.04 1.64 1.28 2gqkA12 LEU 160 HD13 -0.29 0.04 -0.09 -0.04 0.93 0.56 2gqkA12 LEU 160 HD23 0.14 0.06 -0.33 -0.04 0.89 0.72 2gqkA12 LEU 161 H 0.05 0.48 0.25 -0.55 8.37 8.61 2gqkA12 LEU 161 HA 0.11 0.25 0.60 -0.75 4.35 4.56 2gqkA12 LEU 161 HB2 0.15 -0.03 0.08 -0.04 1.64 1.81 2gqkA12 LEU 161 HB3 0.20 -0.06 -0.03 -0.04 1.64 1.71 2gqkA12 LEU 161 HG 0.16 0.07 -0.34 -0.04 1.64 1.48 2gqkA12 LEU 161 HD13 -0.00 -0.00 -0.14 -0.04 0.93 0.74 2gqkA12 LEU 161 HD23 0.26 0.00 -0.13 -0.04 0.89 0.97 2gqkA12 ILE 162 H 0.05 0.62 0.25 -0.55 8.25 8.62 2gqkA12 ILE 162 HA -0.39 0.23 0.95 -0.75 4.18 4.22 2gqkA12 ILE 162 HB -0.31 0.06 0.13 -0.04 1.89 1.73 2gqkA12 ILE 162 HG12 -0.36 0.02 -0.07 -0.04 1.49 1.03 2gqkA12 ILE 162 HG13 -0.22 -0.07 -0.34 -0.04 1.21 0.54 2gqkA12 ILE 162 HG23 -0.56 -0.01 -0.11 -0.04 0.93 0.20 2gqkA12 ILE 162 HD13 -0.28 0.00 -0.09 -0.04 0.88 0.47 2gqkA12 TYR 163 H -0.78 0.56 0.36 -0.55 8.29 7.88 2gqkA12 TYR 163 HA -0.11 0.22 0.94 -0.75 4.56 4.86 2gqkA12 TYR 163 HB2 0.04 -0.03 -0.11 -0.04 3.06 2.92 2gqkA12 TYR 163 HB3 0.05 0.02 -0.10 -0.04 2.98 2.91 2gqkA12 TYR 163 HD2 0.01 -0.07 -0.43 -0.04 7.15 6.61 2gqkA12 TYR 163 HE2 0.09 -0.02 -0.13 -0.04 6.85 6.74 2gqkA12 PHE 164 H 0.19 0.24 0.19 -0.55 8.34 8.41 2gqkA12 PHE 164 HA -0.16 0.22 0.84 -0.75 4.62 4.76 2gqkA12 PHE 164 HB2 0.15 -0.11 0.22 -0.04 3.15 3.37 2gqkA12 PHE 164 HB3 0.01 0.01 0.09 -0.04 3.06 3.13 2gqkA12 PHE 164 HD2 0.04 -0.01 0.00 -0.04 7.28 7.28 2gqkA12 PHE 164 HE2 -0.32 0.09 -0.12 -0.04 7.38 6.99 2gqkA12 PHE 164 HZ -0.16 0.06 -0.19 -0.04 7.32 6.98 2gqkA12 GLY 165 H -0.36 0.66 0.33 -0.55 8.43 8.51 2gqkA12 GLY 165 HA2 -0.70 0.07 0.76 -0.51 4.01 3.63 2gqkA12 GLY 165 HA3 -0.14 0.03 0.17 -0.51 4.01 3.57 2gqkA12 PHE 166 H -0.42 0.23 0.17 -0.55 8.34 7.76 2gqkA12 PHE 166 HA -0.06 0.11 0.62 -0.75 4.62 4.53 2gqkA12 PHE 166 HB2 -0.30 0.06 -0.02 -0.04 3.15 2.85 2gqkA12 PHE 166 HB3 -0.17 0.10 -0.10 -0.04 3.06 2.84 2gqkA12 PHE 166 HD2 -0.03 0.17 0.04 -0.04 7.28 7.42 2gqkA12 PHE 166 HE2 -0.02 0.11 -0.02 -0.04 7.38 7.41 2gqkA12 PHE 166 HZ -0.75 0.08 -0.02 -0.04 7.32 6.59 2gqkA12 THR 167 H -1.64 0.17 0.11 -0.55 8.28 6.37 2gqkA12 THR 167 HA -0.33 0.11 -0.09 -0.75 4.39 3.33 2gqkA12 THR 167 HB -0.64 -0.01 -0.00 -0.04 4.32 3.63 2gqkA12 THR 167 HG23 -0.47 0.01 -0.11 -0.04 1.22 0.61 2gqkA12 HIS 168 H -1.57 0.03 -0.02 -0.55 8.41 6.31 2gqkA12 HIS 168 HA -0.16 0.12 0.61 -0.75 4.63 4.44 2gqkA12 HIS 168 HB2 0.17 -0.12 0.08 -0.04 3.26 3.36 2gqkA12 HIS 168 HB3 0.02 0.14 0.16 -0.04 3.20 3.47 2gqkA12 HIS 168 HD2 -0.07 0.00 0.05 -0.04 6.97 6.90 2gqkA12 HIS 168 HE1 -1.03 -0.10 -0.04 -0.04 7.75 6.55 2gqkA12 CYS 169 H -0.07 0.17 -0.28 -0.55 8.50 7.77 2gqkA12 CYS 169 HA 0.04 0.23 0.75 -0.75 4.58 4.85 2gqkA12 CYS 169 HB2 0.07 -0.05 0.13 -0.04 2.97 3.08 2gqkA12 CYS 169 HB3 0.09 -0.00 -0.06 -0.04 2.97 2.95 2gqkA12 PRO 170 HA 0.09 0.05 0.48 -0.51 4.44 4.56 2gqkA12 PRO 170 HB2 0.11 0.01 0.18 -0.04 2.28 2.55 2gqkA12 PRO 170 HB3 -0.00 0.13 0.08 -0.04 2.02 2.18 2gqkA12 PRO 170 HG2 0.05 -0.00 -0.01 -0.04 2.03 2.02 2gqkA12 PRO 170 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 2gqkA12 PRO 170 HD2 0.03 0.06 0.07 -0.04 3.68 3.80 2gqkA12 PRO 170 HD3 -0.01 0.37 -0.35 -0.04 3.65 3.62 2gqkA12 ASP 171 H 0.11 0.21 -0.53 -0.55 8.40 7.65 2gqkA12 ASP 171 HA 0.07 0.23 0.68 -0.75 4.63 4.86 2gqkA12 ASP 171 HB2 0.04 0.06 -0.01 -0.04 2.71 2.76 2gqkA12 ASP 171 HB3 0.05 0.09 -0.08 -0.04 2.70 2.71 2gqkA12 VAL 172 H 0.10 0.13 0.14 -0.55 8.24 8.06 2gqkA12 VAL 172 HA 0.08 0.12 0.56 -0.75 4.13 4.13 2gqkA12 VAL 172 HB 0.15 0.01 0.20 -0.04 2.12 2.44 2gqkA12 VAL 172 HG13 0.15 0.01 0.00 -0.04 0.97 1.10 2gqkA12 VAL 172 HG23 0.00 0.02 0.09 -0.04 0.95 1.02 2gqkA12 CYS 173 H 0.24 0.06 -0.13 -0.55 8.50 8.12 2gqkA12 CYS 173 HA 0.22 0.02 0.21 -0.75 4.58 4.28 2gqkA12 CYS 173 HB2 0.23 0.01 0.02 -0.04 2.97 3.20 2gqkA12 CYS 173 HB3 0.35 0.04 -0.09 -0.04 2.97 3.22 2gqkA12 PRO 174 HA 0.26 0.08 0.30 -0.51 4.44 4.57 2gqkA12 PRO 174 HB2 0.15 0.05 -0.03 -0.04 2.28 2.40 2gqkA12 PRO 174 HB3 0.24 0.04 0.04 -0.04 2.02 2.30 2gqkA12 PRO 174 HG2 0.11 0.04 0.00 -0.04 2.03 2.14 2gqkA12 PRO 174 HG3 0.13 0.20 0.05 -0.04 2.03 2.37 2gqkA12 PRO 174 HD2 0.15 -0.02 -0.65 -0.04 3.68 3.11 2gqkA12 PRO 174 HD3 0.25 0.08 -0.12 -0.04 3.65 3.81 2gqkA12 GLU 175 H 0.09 0.28 -0.36 -0.55 8.60 8.07 2gqkA12 GLU 175 HA 0.04 0.05 0.32 -0.75 4.29 3.95 2gqkA12 GLU 175 HB2 0.05 0.08 0.11 -0.04 2.09 2.29 2gqkA12 GLU 175 HB3 0.05 0.07 0.16 -0.04 1.99 2.23 2gqkA12 GLU 175 HG2 0.03 0.01 0.00 -0.04 2.34 2.33 2gqkA12 GLU 175 HG3 0.02 -0.03 -0.16 -0.04 2.34 2.12 2gqkA12 GLU 176 H 0.02 0.60 -0.02 -0.55 8.60 8.65 2gqkA12 GLU 176 HA -0.05 0.01 0.38 -0.75 4.29 3.87 2gqkA12 GLU 176 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 2gqkA12 GLU 176 HB3 -0.04 0.08 0.02 -0.04 1.99 2.01 2gqkA12 GLU 176 HG2 -0.14 0.01 -0.18 -0.04 2.34 2.00 2gqkA12 GLU 176 HG3 -0.12 -0.03 -0.05 -0.04 2.34 2.10 2gqkA12 LEU 177 H -0.13 0.43 -0.23 -0.55 8.37 7.90 2gqkA12 LEU 177 HA -0.38 0.00 0.33 -0.75 4.35 3.55 2gqkA12 LEU 177 HB2 -0.55 0.10 0.13 -0.04 1.64 1.27 2gqkA12 LEU 177 HB3 -1.29 0.01 -0.06 -0.04 1.64 0.26 2gqkA12 LEU 177 HG -0.43 -0.03 -0.13 -0.04 1.64 1.00 2gqkA12 LEU 177 HD13 -0.43 -0.00 -0.09 -0.04 0.93 0.37 2gqkA12 LEU 177 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.62 2gqkA12 GLU 178 H -0.00 0.59 -0.14 -0.55 8.60 8.50 2gqkA12 GLU 178 HA 0.13 0.06 0.45 -0.75 4.29 4.17 2gqkA12 GLU 178 HB2 0.17 0.08 0.16 -0.04 2.09 2.46 2gqkA12 GLU 178 HB3 0.05 0.10 0.20 -0.04 1.99 2.30 2gqkA12 GLU 178 HG2 0.05 0.00 0.08 -0.04 2.34 2.43 2gqkA12 GLU 178 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 2gqkA12 LYS 179 H -0.04 0.44 -0.16 -0.55 8.42 8.11 2gqkA12 LYS 179 HA -0.04 -0.01 0.30 -0.75 4.32 3.81 2gqkA12 LYS 179 HB2 -0.06 0.13 0.14 -0.04 1.87 2.03 2gqkA12 LYS 179 HB3 -0.07 -0.09 0.04 -0.04 1.79 1.62 2gqkA12 LYS 179 HG2 -0.03 -0.08 0.05 -0.04 1.46 1.35 2gqkA12 LYS 179 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.41 2gqkA12 LYS 179 HD2 -0.02 0.12 -0.04 -0.04 1.69 1.71 2gqkA12 LYS 179 HD3 -0.02 -0.10 0.00 -0.04 1.68 1.52 2gqkA12 LYS 179 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2gqkA12 LYS 179 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 2gqkA12 MET 180 H -0.12 0.42 -0.42 -0.55 8.47 7.80 2gqkA12 MET 180 HA -0.11 -0.00 0.56 -0.75 4.52 4.21 2gqkA12 MET 180 HB2 -0.19 0.20 0.11 -0.04 2.15 2.23 2gqkA12 MET 180 HB3 -0.09 -0.05 0.00 -0.04 2.03 1.85 2gqkA12 MET 180 HG2 -0.17 -0.06 -0.05 -0.04 2.63 2.31 2gqkA12 MET 180 HG3 -0.23 0.16 -0.04 -0.04 2.56 2.40 2gqkA12 MET 180 HE3 -0.95 -0.02 -0.30 -0.04 2.10 0.79 2gqkA12 ILE 181 H -0.04 0.54 -0.17 -0.55 8.25 8.03 2gqkA12 ILE 181 HA -0.01 0.00 0.50 -0.75 4.18 3.92 2gqkA12 ILE 181 HB 0.02 0.09 0.27 -0.04 1.89 2.24 2gqkA12 ILE 181 HG12 0.06 0.13 0.08 -0.04 1.49 1.73 2gqkA12 ILE 181 HG13 0.13 0.19 0.05 -0.04 1.21 1.54 2gqkA12 ILE 181 HG23 0.02 0.00 0.05 -0.04 0.93 0.96 2gqkA12 ILE 181 HD13 0.04 -0.05 -0.15 -0.04 0.88 0.67 2gqkA12 GLN 182 H -0.03 0.44 -0.03 -0.55 8.47 8.31 2gqkA12 GLN 182 HA -0.03 0.01 0.26 -0.75 4.36 3.86 2gqkA12 GLN 182 HB2 -0.05 0.19 0.03 -0.04 2.15 2.28 2gqkA12 GLN 182 HB3 -0.04 -0.04 0.04 -0.04 2.02 1.94 2gqkA12 GLN 182 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.35 2gqkA12 GLN 182 HG3 -0.02 0.17 0.01 -0.04 2.39 2.51 2gqkA12 GLN 182 HE21 -0.01 0.03 -0.13 -0.04 6.97 6.81 2gqkA12 GLN 182 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.56 2gqkA12 VAL 183 H -0.06 0.24 -0.72 -0.55 8.24 7.15 2gqkA12 VAL 183 HA -0.08 0.04 0.65 -0.75 4.13 3.99 2gqkA12 VAL 183 HB -0.10 0.13 0.14 -0.04 2.12 2.24 2gqkA12 VAL 183 HG13 -0.12 -0.01 -0.19 -0.04 0.97 0.61 2gqkA12 VAL 183 HG23 -0.15 0.00 -0.01 -0.04 0.95 0.75 2gqkA12 VAL 184 H -0.04 0.55 0.07 -0.55 8.24 8.27 2gqkA12 VAL 184 HA -0.03 0.05 0.54 -0.75 4.13 3.93 2gqkA12 VAL 184 HB -0.00 0.05 0.22 -0.04 2.12 2.35 2gqkA12 VAL 184 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 2gqkA12 VAL 184 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 2gqkA12 ASP 185 H -0.02 0.70 0.11 -0.55 8.40 8.65 2gqkA12 ASP 185 HA -0.02 0.03 0.41 -0.75 4.63 4.30 2gqkA12 ASP 185 HB2 -0.02 0.04 0.04 -0.04 2.71 2.73 2gqkA12 ASP 185 HB3 -0.02 -0.00 -0.01 -0.04 2.70 2.63 2gqkA12 GLU 186 H -0.04 0.23 -0.49 -0.55 8.60 7.75 2gqkA12 GLU 186 HA -0.04 0.02 0.46 -0.75 4.29 3.97 2gqkA12 GLU 186 HB2 -0.05 0.07 0.17 -0.04 2.09 2.24 2gqkA12 GLU 186 HB3 -0.06 0.09 0.18 -0.04 1.99 2.16 2gqkA12 GLU 186 HG2 -0.07 0.02 -0.12 -0.04 2.34 2.13 2gqkA12 GLU 186 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.24 2gqkA12 ILE 187 H -0.06 0.34 -0.36 -0.55 8.25 7.62 2gqkA12 ILE 187 HA -0.10 0.03 0.50 -0.75 4.18 3.86 2gqkA12 ILE 187 HB -0.07 0.08 0.27 -0.04 1.89 2.13 2gqkA12 ILE 187 HG12 -0.17 -0.02 -0.02 -0.04 1.49 1.23 2gqkA12 ILE 187 HG13 -0.11 0.03 -0.01 -0.04 1.21 1.09 2gqkA12 ILE 187 HG23 -0.12 -0.02 -0.14 -0.04 0.93 0.62 2gqkA12 ILE 187 HD13 -0.11 -0.02 -0.12 -0.04 0.88 0.59 2gqkA12 ASP 188 H -0.04 0.73 0.07 -0.55 8.40 8.62 2gqkA12 ASP 188 HA -0.03 0.06 0.35 -0.75 4.63 4.25 2gqkA12 ASP 188 HB2 -0.02 0.03 0.17 -0.04 2.71 2.85 2gqkA12 ASP 188 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.65 2gqkA12 SER 189 H -0.03 0.46 -0.26 -0.55 8.46 8.08 2gqkA12 SER 189 HA -0.02 0.02 0.46 -0.75 4.49 4.19 2gqkA12 SER 189 HB2 -0.02 0.03 0.13 -0.04 3.95 4.05 2gqkA12 SER 189 HB3 -0.03 0.05 0.14 -0.04 3.93 4.05 2gqkA12 ILE 190 H -0.05 0.36 -0.31 -0.55 8.25 7.70 2gqkA12 ILE 190 HA -0.04 -0.00 0.50 -0.75 4.18 3.88 2gqkA12 ILE 190 HB -0.08 0.14 0.27 -0.04 1.89 2.19 2gqkA12 ILE 190 HG12 -0.05 -0.07 0.07 -0.04 1.49 1.40 2gqkA12 ILE 190 HG13 -0.05 0.05 0.08 -0.04 1.21 1.24 2gqkA12 ILE 190 HG23 -0.08 -0.06 -0.00 -0.04 0.93 0.74 2gqkA12 ILE 190 HD13 -0.08 -0.04 -0.06 -0.04 0.88 0.67 2gqkA12 THR 191 H -0.04 0.32 -0.65 -0.55 8.28 7.36 2gqkA12 THR 191 HA -0.02 0.09 0.30 -0.75 4.39 4.00 2gqkA12 THR 191 HB -0.02 0.10 -0.26 -0.04 4.32 4.09 2gqkA12 THR 191 HG23 -0.01 -0.04 0.02 -0.04 1.22 1.15 2gqkA12 THR 192 H -0.05 0.27 -0.92 -0.55 8.28 7.03 2gqkA12 THR 192 HA -0.02 0.06 0.33 -0.75 4.39 4.00 2gqkA12 THR 192 HB -0.07 -0.05 0.03 -0.04 4.32 4.19 2gqkA12 THR 192 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.05 2gqkA12 LEU 193 H -0.10 0.03 -0.08 -0.55 8.37 7.67 2gqkA12 LEU 193 HA -0.10 0.16 0.62 -0.75 4.35 4.28 2gqkA12 LEU 193 HB2 -0.27 -0.10 -0.03 -0.04 1.64 1.21 2gqkA12 LEU 193 HB3 -0.45 0.21 -0.04 -0.04 1.64 1.32 2gqkA12 LEU 193 HG -0.44 0.10 0.01 -0.04 1.64 1.26 2gqkA12 LEU 193 HD13 -0.21 -0.02 -0.11 -0.04 0.93 0.56 2gqkA12 LEU 193 HD23 -1.01 -0.01 -0.06 -0.04 0.89 -0.23 2gqkA12 PRO 194 HA 0.05 0.08 0.65 -0.51 4.44 4.71 2gqkA12 PRO 194 HB2 0.16 0.01 0.06 -0.04 2.28 2.48 2gqkA12 PRO 194 HB3 0.10 0.03 0.13 -0.04 2.02 2.25 2gqkA12 PRO 194 HG2 0.44 -0.01 0.01 -0.04 2.03 2.43 2gqkA12 PRO 194 HG3 0.24 0.06 0.07 -0.04 2.03 2.37 2gqkA12 PRO 194 HD2 0.03 0.06 0.21 -0.04 3.68 3.94 2gqkA12 PRO 194 HD3 0.09 0.21 0.19 -0.04 3.65 4.10 2gqkA12 ASP 195 H 0.07 0.08 0.08 -0.55 8.40 8.09 2gqkA12 ASP 195 HA 0.03 0.01 0.12 -0.75 4.63 4.04 2gqkA12 ASP 195 HB2 0.10 -0.02 0.04 -0.04 2.71 2.79 2gqkA12 ASP 195 HB3 0.07 0.04 -0.12 -0.04 2.70 2.65 2gqkA12 LEU 196 H 0.03 0.11 0.07 -0.55 8.37 8.04 2gqkA12 LEU 196 HA 0.22 0.30 1.01 -0.75 4.35 5.12 2gqkA12 LEU 196 HB2 0.03 0.05 -0.02 -0.04 1.64 1.65 2gqkA12 LEU 196 HB3 0.03 -0.07 0.03 -0.04 1.64 1.59 2gqkA12 LEU 196 HG 0.24 0.09 -0.39 -0.04 1.64 1.54 2gqkA12 LEU 196 HD13 0.15 -0.00 -0.21 -0.04 0.93 0.82 2gqkA12 LEU 196 HD23 0.09 -0.03 -0.51 -0.04 0.89 0.40 2gqkA12 THR 197 H 0.15 0.77 0.26 -0.55 8.28 8.91 2gqkA12 THR 197 HA 0.09 0.18 0.74 -0.75 4.39 4.64 2gqkA12 THR 197 HB 0.14 0.03 0.13 -0.04 4.32 4.59 2gqkA12 THR 197 HG23 0.14 0.01 -0.12 -0.04 1.22 1.20 2gqkA12 PRO 198 HA 0.14 0.12 0.87 -0.51 4.44 5.06 2gqkA12 PRO 198 HB2 0.23 -0.02 -0.05 -0.04 2.28 2.39 2gqkA12 PRO 198 HB3 0.11 0.01 -0.01 -0.04 2.02 2.08 2gqkA12 PRO 198 HG2 0.07 -0.04 -0.01 -0.04 2.03 2.01 2gqkA12 PRO 198 HG3 0.05 0.01 -0.09 -0.04 2.03 1.95 2gqkA12 PRO 198 HD2 0.07 0.31 0.19 -0.04 3.68 4.20 2gqkA12 PRO 198 HD3 0.06 0.23 -0.03 -0.04 3.65 3.88 2gqkA12 LEU 199 H -0.08 0.68 0.34 -0.55 8.37 8.77 2gqkA12 LEU 199 HA -0.21 0.25 0.82 -0.75 4.35 4.46 2gqkA12 LEU 199 HB2 -0.27 0.06 -0.24 -0.04 1.64 1.15 2gqkA12 LEU 199 HB3 -0.38 -0.01 0.15 -0.04 1.64 1.36 2gqkA12 LEU 199 HG -0.26 0.02 -0.31 -0.04 1.64 1.05 2gqkA12 LEU 199 HD13 -0.74 -0.00 -0.19 -0.04 0.93 -0.04 2gqkA12 LEU 199 HD23 -0.40 -0.04 -0.41 -0.04 0.89 0.00 2gqkA12 PHE 200 H -0.14 0.77 0.32 -0.55 8.34 8.74 2gqkA12 PHE 200 HA -0.70 0.08 0.60 -0.75 4.62 3.85 2gqkA12 PHE 200 HB2 0.02 0.02 0.05 -0.04 3.15 3.20 2gqkA12 PHE 200 HB3 -0.12 0.06 0.28 -0.04 3.06 3.23 2gqkA12 PHE 200 HD2 0.09 -0.05 -0.05 -0.04 7.28 7.23 2gqkA12 PHE 200 HE2 0.07 -0.10 -0.18 -0.04 7.38 7.14 2gqkA12 PHE 200 HZ -0.05 -0.18 -0.20 -0.04 7.32 6.85 2gqkA12 ILE 201 H -0.58 0.68 0.42 -0.55 8.25 8.22 2gqkA12 ILE 201 HA -0.28 0.09 0.80 -0.75 4.18 4.03 2gqkA12 ILE 201 HB -0.44 -0.01 0.09 -0.04 1.89 1.49 2gqkA12 ILE 201 HG12 -0.37 -0.02 -0.13 -0.04 1.49 0.93 2gqkA12 ILE 201 HG13 -0.56 0.06 -0.04 -0.04 1.21 0.64 2gqkA12 ILE 201 HG23 -0.07 -0.03 -0.31 -0.04 0.93 0.48 2gqkA12 ILE 201 HD13 -0.56 -0.01 -0.13 -0.04 0.88 0.14 2gqkA12 SER 202 H -0.22 0.78 0.32 -0.55 8.46 8.79 2gqkA12 SER 202 HA -0.39 0.22 0.80 -0.75 4.49 4.37 2gqkA12 SER 202 HB2 0.05 -0.02 0.12 -0.04 3.95 4.07 2gqkA12 SER 202 HB3 -0.04 0.09 0.26 -0.04 3.93 4.20 2gqkA12 ILE 203 H -0.23 0.27 0.11 -0.55 8.25 7.85 2gqkA12 ILE 203 HA -0.21 0.07 0.38 -0.75 4.18 3.66 2gqkA12 ILE 203 HB -0.41 -0.01 -0.01 -0.04 1.89 1.42 2gqkA12 ILE 203 HG12 -0.13 -0.01 -0.03 -0.04 1.49 1.27 2gqkA12 ILE 203 HG13 -0.34 -0.01 -0.19 -0.04 1.21 0.63 2gqkA12 ILE 203 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.80 2gqkA12 ILE 203 HD13 -0.23 0.04 -0.08 -0.04 0.88 0.57 2gqkA12 ASP 204 H -0.78 0.09 -0.14 -0.55 8.40 7.02 2gqkA12 ASP 204 HA -0.37 0.17 0.73 -0.75 4.63 4.40 2gqkA12 ASP 204 HB2 -0.83 0.08 0.02 -0.04 2.71 1.95 2gqkA12 ASP 204 HB3 -2.86 -0.06 0.12 -0.04 2.70 -0.14 2gqkA12 PRO 205 HA -0.12 0.21 0.70 -0.51 4.44 4.73 2gqkA12 PRO 205 HB2 -0.05 0.05 0.15 -0.04 2.28 2.38 2gqkA12 PRO 205 HB3 -0.09 0.10 0.04 -0.04 2.02 2.02 2gqkA12 PRO 205 HG2 -0.06 0.03 -0.04 -0.04 2.03 1.92 2gqkA12 PRO 205 HG3 -0.08 -0.10 0.02 -0.04 2.03 1.83 2gqkA12 PRO 205 HD2 -0.12 0.04 0.22 -0.04 3.68 3.79 2gqkA12 PRO 205 HD3 -0.19 0.36 0.03 -0.04 3.65 3.81 2gqkA12 GLU 206 H -0.12 0.02 -0.03 -0.55 8.60 7.92 2gqkA12 GLU 206 HA -0.01 0.18 0.53 -0.75 4.29 4.24 2gqkA12 GLU 206 HB2 0.07 -0.04 0.07 -0.04 2.09 2.15 2gqkA12 GLU 206 HB3 0.06 0.06 0.03 -0.04 1.99 2.10 2gqkA12 GLU 206 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 2gqkA12 GLU 206 HG3 0.02 -0.07 0.05 -0.04 2.34 2.30 2gqkA12 ARG 207 H -0.15 -0.05 -0.08 -0.55 8.46 7.63 2gqkA12 ARG 207 HA -0.09 0.08 0.30 -0.75 4.34 3.88 2gqkA12 ARG 207 HB2 -0.41 -0.05 0.04 -0.04 1.90 1.44 2gqkA12 ARG 207 HB3 -0.05 0.01 -0.09 -0.04 1.80 1.62 2gqkA12 ARG 207 HG2 -0.23 0.04 0.04 -0.04 1.67 1.48 2gqkA12 ARG 207 HG3 -1.15 -0.01 -0.03 -0.04 1.67 0.45 2gqkA12 ARG 207 HD2 -0.26 0.04 -0.14 -0.04 3.22 2.82 2gqkA12 ARG 207 HD3 -0.09 -0.07 -0.17 -0.04 3.22 2.86 2gqkA12 ASP 208 H -0.04 0.20 -0.51 -0.55 8.40 7.50 2gqkA12 ASP 208 HA -0.01 0.13 0.63 -0.75 4.63 4.63 2gqkA12 ASP 208 HB2 -0.00 -0.06 -0.53 -0.04 2.71 2.08 2gqkA12 ASP 208 HB3 0.03 0.01 -0.22 -0.04 2.70 2.48 2gqkA12 THR 209 H 0.02 0.12 0.13 -0.55 8.28 8.00 2gqkA12 THR 209 HA 0.02 0.27 0.81 -0.75 4.39 4.73 2gqkA12 THR 209 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 2gqkA12 THR 209 HG23 0.02 -0.01 0.05 -0.04 1.22 1.23 2gqkA12 LYS 210 H 0.03 0.25 0.14 -0.55 8.42 8.28 2gqkA12 LYS 210 HA 0.08 0.05 0.18 -0.75 4.32 3.88 2gqkA12 LYS 210 HB2 0.08 0.12 -0.03 -0.04 1.87 2.00 2gqkA12 LYS 210 HB3 0.05 0.04 0.07 -0.04 1.79 1.90 2gqkA12 LYS 210 HG2 0.03 -0.13 0.12 -0.04 1.46 1.44 2gqkA12 LYS 210 HG3 0.04 0.08 -0.03 -0.04 1.46 1.51 2gqkA12 LYS 210 HD2 0.05 0.15 -0.00 -0.04 1.69 1.84 2gqkA12 LYS 210 HD3 0.03 -0.02 0.02 -0.04 1.68 1.68 2gqkA12 LYS 210 HE2 0.02 -0.08 0.03 -0.04 2.99 2.92 2gqkA12 LYS 210 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2gqkA12 GLU 211 H 0.04 0.10 -0.08 -0.55 8.60 8.11 2gqkA12 GLU 211 HA 0.04 0.24 0.50 -0.75 4.29 4.32 2gqkA12 GLU 211 HB2 0.02 -0.06 0.06 -0.04 2.09 2.08 2gqkA12 GLU 211 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 2gqkA12 GLU 211 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 2gqkA12 GLU 211 HG3 0.01 0.12 0.04 -0.04 2.34 2.46 2gqkA12 ALA 212 H 0.04 0.14 -0.15 -0.55 8.40 7.88 2gqkA12 ALA 212 HA 0.05 0.11 0.58 -0.75 4.34 4.33 2gqkA12 ALA 212 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 2gqkA12 ILE 213 H 0.07 0.55 -0.10 -0.55 8.25 8.23 2gqkA12 ILE 213 HA 0.10 0.01 0.47 -0.75 4.18 4.01 2gqkA12 ILE 213 HB 0.13 0.12 0.01 -0.04 1.89 2.10 2gqkA12 ILE 213 HG12 0.11 -0.05 -0.10 -0.04 1.49 1.42 2gqkA12 ILE 213 HG13 0.07 -0.00 -0.19 -0.04 1.21 1.04 2gqkA12 ILE 213 HG23 0.24 -0.00 -0.12 -0.04 0.93 1.00 2gqkA12 ILE 213 HD13 0.09 0.00 -0.26 -0.04 0.88 0.67 2gqkA12 ALA 214 H 0.12 0.44 -0.22 -0.55 8.40 8.20 2gqkA12 ALA 214 HA 0.27 -0.03 0.41 -0.75 4.34 4.24 2gqkA12 ALA 214 HB3 0.09 0.09 0.14 -0.04 1.41 1.69 2gqkA12 ASN 215 H 0.08 0.36 -0.23 -0.55 8.53 8.20 2gqkA12 ASN 215 HA 0.05 0.04 0.42 -0.75 4.76 4.52 2gqkA12 ASN 215 HB2 0.04 0.01 0.14 -0.04 2.88 3.03 2gqkA12 ASN 215 HB3 0.07 0.11 0.18 -0.04 2.79 3.10 2gqkA12 ASN 215 HD21 0.05 0.02 -0.27 -0.04 7.03 6.80 2gqkA12 ASN 215 HD22 0.00 -0.01 -0.13 -0.04 7.74 7.56 2gqkA12 TYR 216 H 0.18 0.39 -0.12 -0.55 8.29 8.19 2gqkA12 TYR 216 HA -0.02 0.02 0.35 -0.75 4.56 4.15 2gqkA12 TYR 216 HB2 -0.01 -0.02 0.10 -0.04 3.06 3.09 2gqkA12 TYR 216 HB3 -0.02 0.11 0.14 -0.04 2.98 3.16 2gqkA12 TYR 216 HD2 -0.18 0.04 -0.12 -0.04 7.15 6.85 2gqkA12 TYR 216 HE2 -0.16 -0.01 -0.11 -0.04 6.85 6.54 2gqkA12 VAL 217 H 0.14 0.53 -0.26 -0.55 8.24 8.10 2gqkA12 VAL 217 HA -0.00 -0.04 0.34 -0.75 4.13 3.68 2gqkA12 VAL 217 HB 0.12 0.08 0.13 -0.04 2.12 2.40 2gqkA12 VAL 217 HG13 -0.06 -0.06 -0.29 -0.04 0.97 0.52 2gqkA12 VAL 217 HG23 -0.15 -0.05 -0.12 -0.04 0.95 0.59 2gqkA12 LYS 218 H 0.08 0.58 -0.06 -0.55 8.42 8.46 2gqkA12 LYS 218 HA 0.07 0.15 0.38 -0.75 4.32 4.18 2gqkA12 LYS 218 HB2 0.04 -0.07 0.06 -0.04 1.87 1.85 2gqkA12 LYS 218 HB3 0.08 0.01 0.08 -0.04 1.79 1.92 2gqkA12 LYS 218 HG2 0.03 -0.09 -0.02 -0.04 1.46 1.33 2gqkA12 LYS 218 HG3 0.04 0.20 0.19 -0.04 1.46 1.85 2gqkA12 LYS 218 HD2 -0.03 0.08 -0.30 -0.04 1.69 1.39 2gqkA12 LYS 218 HD3 -0.01 -0.07 -0.13 -0.04 1.68 1.44 2gqkA12 LYS 218 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 2gqkA12 LYS 218 HE3 0.01 0.02 0.10 -0.04 2.99 3.08 2gqkA12 GLU 219 H -0.08 0.34 -0.38 -0.55 8.60 7.92 2gqkA12 GLU 219 HA -0.15 0.02 0.38 -0.75 4.29 3.79 2gqkA12 GLU 219 HB2 -0.64 0.06 -0.02 -0.04 2.09 1.45 2gqkA12 GLU 219 HB3 -0.34 -0.07 0.08 -0.04 1.99 1.62 2gqkA12 GLU 219 HG2 -0.17 0.21 0.08 -0.04 2.34 2.41 2gqkA12 GLU 219 HG3 -0.22 -0.10 0.00 -0.04 2.34 1.98 2gqkA12 PHE 220 H 0.03 0.31 -0.43 -0.55 8.34 7.69 2gqkA12 PHE 220 HA -0.09 0.06 0.65 -0.75 4.62 4.48 2gqkA12 PHE 220 HB2 -0.10 0.17 0.11 -0.04 3.15 3.29 2gqkA12 PHE 220 HB3 -0.08 -0.06 -0.05 -0.04 3.06 2.83 2gqkA12 PHE 220 HD2 -0.20 0.11 -0.01 -0.04 7.28 7.14 2gqkA12 PHE 220 HE2 -0.56 0.03 -0.03 -0.04 7.38 6.78 2gqkA12 PHE 220 HZ -0.31 -0.10 -0.08 -0.04 7.32 6.78 2gqkA12 SER 221 H 0.10 0.30 0.01 -0.55 8.46 8.32 2gqkA12 SER 221 HA 0.03 0.11 0.47 -0.75 4.49 4.34 2gqkA12 SER 221 HB2 0.05 0.20 0.09 -0.04 3.95 4.25 2gqkA12 SER 221 HB3 0.07 -0.06 -0.19 -0.04 3.93 3.71 2gqkA12 PRO 222 HA 0.06 0.13 0.50 -0.51 4.44 4.62 2gqkA12 PRO 222 HB2 0.04 0.04 0.02 -0.04 2.28 2.34 2gqkA12 PRO 222 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 2gqkA12 PRO 222 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 2gqkA12 PRO 222 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2gqkA12 PRO 222 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 2gqkA12 PRO 222 HD3 0.02 0.17 0.16 -0.04 3.65 3.96 2gqkA12 LYS 223 H 0.05 0.06 -0.24 -0.55 8.42 7.74 2gqkA12 LYS 223 HA 0.08 0.11 0.50 -0.75 4.32 4.25 2gqkA12 LYS 223 HB2 0.05 -0.05 0.04 -0.04 1.87 1.87 2gqkA12 LYS 223 HB3 0.06 0.07 0.13 -0.04 1.79 2.00 2gqkA12 LYS 223 HG2 0.06 0.02 -0.01 -0.04 1.46 1.49 2gqkA12 LYS 223 HG3 0.04 -0.06 -0.03 -0.04 1.46 1.37 2gqkA12 LYS 223 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.63 2gqkA12 LYS 223 HD3 0.05 0.21 0.02 -0.04 1.68 1.92 2gqkA12 LYS 223 HE2 0.05 -0.00 -0.05 -0.04 2.99 2.94 2gqkA12 LYS 223 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2gqkA12 LEU 224 H 0.07 0.32 -0.56 -0.55 8.37 7.66 2gqkA12 LEU 224 HA 0.04 0.10 0.53 -0.75 4.35 4.26 2gqkA12 LEU 224 HB2 0.07 -0.07 0.09 -0.04 1.64 1.69 2gqkA12 LEU 224 HB3 0.05 0.09 0.04 -0.04 1.64 1.78 2gqkA12 LEU 224 HG -0.07 0.05 0.03 -0.04 1.64 1.61 2gqkA12 LEU 224 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.73 2gqkA12 LEU 224 HD23 -0.05 -0.03 -0.08 -0.04 0.89 0.69 2gqkA12 VAL 225 H -0.03 0.69 0.43 -0.55 8.24 8.78 2gqkA12 VAL 225 HA -0.52 0.08 0.82 -0.75 4.13 3.75 2gqkA12 VAL 225 HB -0.03 0.06 0.03 -0.04 2.12 2.14 2gqkA12 VAL 225 HG13 0.13 -0.06 -0.17 -0.04 0.97 0.83 2gqkA12 VAL 225 HG23 0.19 0.06 -0.11 -0.04 0.95 1.05 2gqkA12 GLY 226 H -1.25 0.09 0.22 -0.55 8.43 6.94 2gqkA12 GLY 226 HA2 0.03 0.28 0.95 -0.51 4.01 4.76 2gqkA12 GLY 226 HA3 -0.03 -0.01 0.31 -0.51 4.01 3.77 2gqkA12 LEU 227 H -0.00 0.71 0.35 -0.55 8.37 8.88 2gqkA12 LEU 227 HA 0.05 0.29 0.76 -0.75 4.35 4.70 2gqkA12 LEU 227 HB2 -0.16 0.00 -0.09 -0.04 1.64 1.35 2gqkA12 LEU 227 HB3 -0.12 -0.05 -0.20 -0.04 1.64 1.23 2gqkA12 LEU 227 HG -0.02 -0.00 -0.37 -0.04 1.64 1.21 2gqkA12 LEU 227 HD13 -0.16 -0.02 -0.23 -0.04 0.93 0.48 2gqkA12 LEU 227 HD23 0.21 0.01 -0.30 -0.04 0.89 0.77 2gqkA12 THR 228 H 0.01 0.66 0.30 -0.55 8.28 8.70 2gqkA12 THR 228 HA -0.08 0.08 0.20 -0.75 4.39 3.83 2gqkA12 THR 228 HB -0.03 0.06 0.13 -0.04 4.32 4.43 2gqkA12 THR 228 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 2gqkA12 GLY 229 H -0.06 0.23 -0.00 -0.55 8.43 8.05 2gqkA12 GLY 229 HA2 -0.00 0.19 0.51 -0.51 4.01 4.20 2gqkA12 GLY 229 HA3 -0.02 -0.08 0.49 -0.51 4.01 3.89 2gqkA12 THR 230 H -0.01 0.06 0.20 -0.55 8.28 7.98 2gqkA12 THR 230 HA -0.04 0.30 0.76 -0.75 4.39 4.66 2gqkA12 THR 230 HB -0.01 -0.03 0.22 -0.04 4.32 4.45 2gqkA12 THR 230 HG23 -0.01 0.06 -0.01 -0.04 1.22 1.22 2gqkA12 ARG 231 H -0.03 0.25 0.17 -0.55 8.46 8.30 2gqkA12 ARG 231 HA -0.04 0.13 0.44 -0.75 4.34 4.12 2gqkA12 ARG 231 HB2 -0.00 0.08 0.10 -0.04 1.90 2.04 2gqkA12 ARG 231 HB3 -0.02 0.06 0.16 -0.04 1.80 1.97 2gqkA12 ARG 231 HG2 -0.01 -0.10 0.15 -0.04 1.67 1.67 2gqkA12 ARG 231 HG3 -0.01 0.04 -0.07 -0.04 1.67 1.59 2gqkA12 ARG 231 HD2 -0.00 0.05 0.00 -0.04 3.22 3.23 2gqkA12 ARG 231 HD3 -0.01 0.03 0.05 -0.04 3.22 3.25 2gqkA12 GLU 232 H -0.01 0.09 -0.22 -0.55 8.60 7.90 2gqkA12 GLU 232 HA -0.00 0.15 0.44 -0.75 4.29 4.13 2gqkA12 GLU 232 HB2 0.00 -0.05 0.05 -0.04 2.09 2.05 2gqkA12 GLU 232 HB3 0.00 0.10 0.03 -0.04 1.99 2.08 2gqkA12 GLU 232 HG2 -0.00 0.09 0.02 -0.04 2.34 2.40 2gqkA12 GLU 232 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 2gqkA12 GLU 233 H -0.01 0.13 -0.17 -0.55 8.60 8.00 2gqkA12 GLU 233 HA 0.01 0.11 0.60 -0.75 4.29 4.26 2gqkA12 GLU 233 HB2 -0.02 -0.01 0.19 -0.04 2.09 2.21 2gqkA12 GLU 233 HB3 -0.02 0.02 0.00 -0.04 1.99 1.95 2gqkA12 GLU 233 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 2gqkA12 GLU 233 HG3 0.02 0.08 0.00 -0.04 2.34 2.40 2gqkA12 VAL 234 H -0.04 0.55 -0.02 -0.55 8.24 8.18 2gqkA12 VAL 234 HA -0.05 0.03 0.49 -0.75 4.13 3.85 2gqkA12 VAL 234 HB -0.04 0.02 0.16 -0.04 2.12 2.22 2gqkA12 VAL 234 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.78 2gqkA12 VAL 234 HG23 -0.12 0.03 -0.07 -0.04 0.95 0.75 2gqkA12 ASP 235 H -0.01 0.62 -0.12 -0.55 8.40 8.35 2gqkA12 ASP 235 HA -0.00 0.04 0.45 -0.75 4.63 4.36 2gqkA12 ASP 235 HB2 -0.00 0.03 0.23 -0.04 2.71 2.93 2gqkA12 ASP 235 HB3 -0.00 0.04 0.00 -0.04 2.70 2.70 2gqkA12 GLN 236 H -0.00 0.54 -0.07 -0.55 8.47 8.39 2gqkA12 GLN 236 HA 0.00 0.11 0.48 -0.75 4.36 4.20 2gqkA12 GLN 236 HB2 0.02 0.07 0.21 -0.04 2.15 2.42 2gqkA12 GLN 236 HB3 0.02 -0.01 0.25 -0.04 2.02 2.24 2gqkA12 GLN 236 HG2 0.11 -0.21 0.09 -0.04 2.40 2.35 2gqkA12 GLN 236 HG3 0.11 0.03 0.03 -0.04 2.39 2.51 2gqkA12 GLN 236 HE21 0.01 -0.15 0.20 -0.04 6.97 6.98 2gqkA12 GLN 236 HE22 0.00 0.04 0.04 -0.04 7.69 7.74 2gqkA12 VAL 237 H -0.02 0.63 -0.13 -0.55 8.24 8.17 2gqkA12 VAL 237 HA -0.01 0.02 0.60 -0.75 4.13 3.98 2gqkA12 VAL 237 HB 0.15 -0.05 0.04 -0.04 2.12 2.22 2gqkA12 VAL 237 HG13 -0.23 0.01 -0.05 -0.04 0.97 0.65 2gqkA12 VAL 237 HG23 0.07 0.03 -0.03 -0.04 0.95 0.98 2gqkA12 ALA 238 H -0.01 0.37 -0.32 -0.55 8.40 7.89 2gqkA12 ALA 238 HA -0.04 -0.10 0.61 -0.75 4.34 4.05 2gqkA12 ALA 238 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2gqkA12 ARG 239 H -0.02 0.51 -0.13 -0.55 8.46 8.27 2gqkA12 ARG 239 HA -0.03 0.03 0.52 -0.75 4.34 4.11 2gqkA12 ARG 239 HB2 -0.02 -0.07 0.09 -0.04 1.90 1.86 2gqkA12 ARG 239 HB3 -0.02 0.08 0.16 -0.04 1.80 1.97 2gqkA12 ARG 239 HG2 -0.03 0.12 -0.11 -0.04 1.67 1.61 2gqkA12 ARG 239 HG3 -0.02 -0.07 0.10 -0.04 1.67 1.64 2gqkA12 ARG 239 HD2 -0.02 -0.10 0.02 -0.04 3.22 3.08 2gqkA12 ARG 239 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 2gqkA12 ALA 240 H -0.05 0.41 -0.13 -0.55 8.40 8.08 2gqkA12 ALA 240 HA -0.18 0.06 0.50 -0.75 4.34 3.96 2gqkA12 ALA 240 HB3 -0.29 -0.03 0.16 -0.04 1.41 1.21 2gqkA12 TYR 241 H -0.12 0.13 0.10 -0.55 8.29 7.85 2gqkA12 TYR 241 HA 0.04 0.09 0.30 -0.75 4.56 4.24 2gqkA12 TYR 241 HB2 -0.08 0.00 0.08 -0.04 3.06 3.02 2gqkA12 TYR 241 HB3 -0.24 0.00 0.05 -0.04 2.98 2.75 2gqkA12 TYR 241 HD2 -0.00 0.03 -0.01 -0.04 7.15 7.13 2gqkA12 TYR 241 HE2 0.08 0.07 -0.05 -0.04 6.85 6.91 2gqkA12 ARG 242 H 0.07 0.27 -0.11 -0.55 8.46 8.13 2gqkA12 ARG 242 HA 0.01 0.15 0.45 -0.75 4.34 4.19 2gqkA12 ARG 242 HB2 0.12 0.07 0.26 -0.04 1.90 2.30 2gqkA12 ARG 242 HB3 0.04 -0.10 0.04 -0.04 1.80 1.74 2gqkA12 ARG 242 HG2 0.01 0.15 -0.07 -0.04 1.67 1.72 2gqkA12 ARG 242 HG3 0.04 0.08 -0.55 -0.04 1.67 1.20 2gqkA12 ARG 242 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.13 2gqkA12 ARG 242 HD3 0.01 -0.09 -0.03 -0.04 3.22 3.07 2gqkA12 VAL 243 H -0.06 0.30 0.22 -0.55 8.24 8.15 2gqkA12 VAL 243 HA -0.07 0.08 0.65 -0.75 4.13 4.05 2gqkA12 VAL 243 HB -1.34 0.12 -0.35 -0.04 2.12 0.51 2gqkA12 VAL 243 HG13 -0.31 -0.02 -0.20 -0.04 0.97 0.41 2gqkA12 VAL 243 HG23 -0.68 -0.02 -0.01 -0.04 0.95 0.20 2gqkA12 TYR 244 H 0.04 0.21 0.22 -0.55 8.29 8.20 2gqkA12 TYR 244 HA -0.20 0.15 0.49 -0.75 4.56 4.25 2gqkA12 TYR 244 HB2 -0.08 0.12 0.04 -0.04 3.06 3.10 2gqkA12 TYR 244 HB3 -0.03 -0.03 0.02 -0.04 2.98 2.91 2gqkA12 TYR 244 HD2 -0.09 0.00 -0.08 -0.04 7.15 6.94 2gqkA12 TYR 244 HE2 -0.06 0.00 -0.10 -0.04 6.85 6.65 2gqkA12 TYR 245 H -1.28 0.30 0.08 -0.55 8.29 6.84 2gqkA12 TYR 245 HA -0.40 -0.01 0.46 -0.75 4.56 3.85 2gqkA12 TYR 245 HB2 -0.13 0.11 -0.13 -0.04 3.06 2.87 2gqkA12 TYR 245 HB3 -0.15 0.03 -0.12 -0.04 2.98 2.71 2gqkA12 TYR 245 HD2 -0.18 -0.02 -0.26 -0.04 7.15 6.65 2gqkA12 TYR 245 HE2 -0.12 0.02 -0.08 -0.04 6.85 6.62 2gqkA12 SER 246 H -0.14 0.05 -0.01 -0.55 8.46 7.81 2gqkA12 SER 246 HA -0.06 0.23 0.71 -0.75 4.49 4.62 2gqkA12 SER 246 HB2 0.05 -0.11 0.15 -0.04 3.95 4.01 2gqkA12 SER 246 HB3 0.09 0.13 0.02 -0.04 3.93 4.13 2gqkA12 PRO 247 HA 0.09 0.06 0.78 -0.51 4.44 4.85 2gqkA12 PRO 247 HB2 -0.03 0.16 0.05 -0.04 2.28 2.41 2gqkA12 PRO 247 HB3 0.02 -0.05 0.10 -0.04 2.02 2.06 2gqkA12 PRO 247 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 2gqkA12 PRO 247 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2gqkA12 PRO 247 HD2 -0.01 0.07 0.32 -0.04 3.68 4.02 2gqkA12 PRO 247 HD3 -0.00 0.25 0.14 -0.04 3.65 3.99 2gqkA12 GLY 248 H 0.08 0.61 0.32 -0.55 8.43 8.89 2gqkA12 GLY 248 HA2 0.03 0.12 0.72 -0.51 4.01 4.37 2gqkA12 GLY 248 HA3 0.05 -0.03 0.39 -0.51 4.01 3.91 2gqkA12 PRO 249 HA 0.01 0.12 0.46 -0.51 4.44 4.52 2gqkA12 PRO 249 HB2 0.02 0.05 0.00 -0.04 2.28 2.30 2gqkA12 PRO 249 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2gqkA12 PRO 249 HG2 0.02 0.00 -0.00 -0.04 2.03 2.01 2gqkA12 PRO 249 HG3 0.02 0.05 0.05 -0.04 2.03 2.10 2gqkA12 PRO 249 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 2gqkA12 PRO 249 HD3 0.02 0.15 0.19 -0.04 3.65 3.97 2gqkA12 LYS 250 H 0.02 0.36 0.25 -0.55 8.42 8.50 2gqkA12 LYS 250 HA 0.04 0.01 0.07 -0.75 4.32 3.68 2gqkA12 LYS 250 HB2 0.08 -0.00 0.14 -0.04 1.87 2.05 2gqkA12 LYS 250 HB3 0.12 0.07 0.13 -0.04 1.79 2.07 2gqkA12 LYS 250 HG2 0.17 0.02 0.05 -0.04 1.46 1.65 2gqkA12 LYS 250 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.33 2gqkA12 LYS 250 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 2gqkA12 LYS 250 HD3 0.02 0.01 -0.31 -0.04 1.68 1.37 2gqkA12 LYS 250 HE2 0.06 -0.12 0.14 -0.04 2.99 3.02 2gqkA12 LYS 250 HE3 0.11 0.13 0.15 -0.04 2.99 3.34 2gqkA12 ASP 251 H 0.04 0.53 0.21 -0.55 8.40 8.63 2gqkA12 ASP 251 HA 0.02 -0.01 0.15 -0.75 4.63 4.04 2gqkA12 ASP 251 HB2 0.01 0.18 0.38 -0.04 2.71 3.24 2gqkA12 ASP 251 HB3 0.01 -0.01 0.20 -0.04 2.70 2.87 2gqkA12 GLU 252 H 0.02 0.19 -0.06 -0.55 8.60 8.21 2gqkA12 GLU 252 HA 0.01 0.19 0.63 -0.75 4.29 4.36 2gqkA12 GLU 252 HB2 0.01 -0.08 0.05 -0.04 2.09 2.03 2gqkA12 GLU 252 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2gqkA12 GLU 252 HG2 0.01 0.08 -0.08 -0.04 2.34 2.31 2gqkA12 GLU 252 HG3 0.01 -0.01 -0.37 -0.04 2.34 1.94 2gqkA12 ASP 253 H 0.02 0.18 0.13 -0.55 8.40 8.18 2gqkA12 ASP 253 HA 0.02 0.25 0.19 -0.75 4.63 4.34 2gqkA12 ASP 253 HB2 0.01 0.10 0.13 -0.04 2.71 2.91 2gqkA12 ASP 253 HB3 0.01 0.06 0.05 -0.04 2.70 2.77 2gqkA12 GLU 254 H 0.03 0.20 0.11 -0.55 8.60 8.39 2gqkA12 GLU 254 HA 0.06 0.05 0.61 -0.75 4.29 4.26 2gqkA12 GLU 254 HB2 0.04 0.01 0.13 -0.04 2.09 2.22 2gqkA12 GLU 254 HB3 0.06 0.05 0.02 -0.04 1.99 2.08 2gqkA12 GLU 254 HG2 0.03 -0.04 -0.00 -0.04 2.34 2.29 2gqkA12 GLU 254 HG3 0.03 0.05 0.03 -0.04 2.34 2.42 2gqkA12 ASP 255 H 0.02 -0.01 -0.10 -0.55 8.40 7.76 2gqkA12 ASP 255 HA -0.03 0.07 0.27 -0.75 4.63 4.18 2gqkA12 ASP 255 HB2 0.03 -0.08 0.12 -0.04 2.71 2.74 2gqkA12 ASP 255 HB3 -0.01 0.04 0.19 -0.04 2.70 2.88 2gqkA12 TYR 256 H 0.03 0.24 0.33 -0.55 8.29 8.34 2gqkA12 TYR 256 HA -0.12 0.26 0.40 -0.75 4.56 4.34 2gqkA12 TYR 256 HB2 -0.05 0.09 0.02 -0.04 3.06 3.08 2gqkA12 TYR 256 HB3 -0.04 0.02 0.03 -0.04 2.98 2.94 2gqkA12 TYR 256 HD2 0.02 0.11 -0.15 -0.04 7.15 7.09 2gqkA12 TYR 256 HE2 0.06 -0.02 -0.05 -0.04 6.85 6.79 2gqkA12 ILE 257 H 0.11 0.26 0.17 -0.55 8.25 8.23 2gqkA12 ILE 257 HA 0.02 0.12 0.73 -0.75 4.18 4.29 2gqkA12 ILE 257 HB 0.07 -0.08 -0.00 -0.04 1.89 1.84 2gqkA12 ILE 257 HG12 0.04 0.05 0.10 -0.04 1.49 1.63 2gqkA12 ILE 257 HG13 0.06 -0.06 -0.07 -0.04 1.21 1.11 2gqkA12 ILE 257 HG23 -0.02 0.05 -0.10 -0.04 0.93 0.82 2gqkA12 ILE 257 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 2gqkA12 VAL 258 H 0.23 0.17 -0.03 -0.55 8.24 8.06 2gqkA12 VAL 258 HA 0.16 0.20 0.69 -0.75 4.13 4.42 2gqkA12 VAL 258 HB 0.28 0.09 -0.22 -0.04 2.12 2.22 2gqkA12 VAL 258 HG13 0.36 -0.03 -0.11 -0.04 0.97 1.16 2gqkA12 VAL 258 HG23 0.09 0.03 -0.26 -0.04 0.95 0.77 2gqkA12 ASP 259 H 0.10 0.64 0.15 -0.55 8.40 8.74 2gqkA12 ASP 259 HA -0.00 0.08 0.48 -0.75 4.63 4.44 2gqkA12 ASP 259 HB2 -0.02 0.04 0.16 -0.04 2.71 2.84 2gqkA12 ASP 259 HB3 0.04 0.17 0.22 -0.04 2.70 3.09 2gqkA12 HIS 260 H -0.16 0.18 0.18 -0.55 8.41 8.06 2gqkA12 HIS 260 HA 0.09 0.15 0.65 -0.75 4.63 4.76 2gqkA12 HIS 260 HB2 0.18 0.10 -0.04 -0.04 3.26 3.47 2gqkA12 HIS 260 HB3 0.10 0.14 -0.08 -0.04 3.20 3.32 2gqkA12 HIS 260 HD2 0.16 0.27 -0.10 -0.04 6.97 7.25 2gqkA12 HIS 260 HE1 0.12 -0.12 0.10 -0.04 7.75 7.82 2gqkA12 THR 261 H 0.21 0.30 0.24 -0.55 8.28 8.48 2gqkA12 THR 261 HA 0.18 0.04 0.21 -0.75 4.39 4.06 2gqkA12 THR 261 HB 0.23 0.06 0.07 -0.04 4.32 4.63 2gqkA12 THR 261 HG23 0.18 0.05 0.18 -0.04 1.22 1.59 2gqkA12 ILE 262 H 0.27 0.37 0.18 -0.55 8.25 8.52 2gqkA12 ILE 262 HA 0.19 0.02 0.43 -0.75 4.18 4.06 2gqkA12 ILE 262 HB 0.10 0.09 0.36 -0.04 1.89 2.40 2gqkA12 ILE 262 HG12 0.04 0.03 0.12 -0.04 1.49 1.64 2gqkA12 ILE 262 HG13 0.07 -0.01 -0.34 -0.04 1.21 0.89 2gqkA12 ILE 262 HG23 0.08 -0.04 0.10 -0.04 0.93 1.03 2gqkA12 ILE 262 HD13 0.03 -0.01 0.02 -0.04 0.88 0.89 2gqkA12 ILE 263 H 0.29 0.16 0.09 -0.55 8.25 8.24 2gqkA12 ILE 263 HA 0.13 0.19 0.81 -0.75 4.18 4.56 2gqkA12 ILE 263 HB 0.23 -0.04 -0.03 -0.04 1.89 2.01 2gqkA12 ILE 263 HG12 0.12 -0.03 -0.01 -0.04 1.49 1.53 2gqkA12 ILE 263 HG13 0.17 0.03 -0.69 -0.04 1.21 0.68 2gqkA12 ILE 263 HG23 -0.31 -0.00 -0.34 -0.04 0.93 0.24 2gqkA12 ILE 263 HD13 0.08 0.01 -0.07 -0.04 0.88 0.86 2gqkA12 MET 264 H 0.16 0.74 0.28 -0.55 8.47 9.10 2gqkA12 MET 264 HA 0.33 0.22 0.78 -0.75 4.52 5.10 2gqkA12 MET 264 HB2 0.31 -0.05 0.17 -0.04 2.15 2.55 2gqkA12 MET 264 HB3 0.23 0.03 -0.07 -0.04 2.03 2.19 2gqkA12 MET 264 HG2 -0.11 0.03 -0.15 -0.04 2.63 2.37 2gqkA12 MET 264 HG3 0.05 -0.10 -0.16 -0.04 2.56 2.31 2gqkA12 MET 264 HE3 -0.13 0.01 -0.10 -0.04 2.10 1.84 2gqkA12 TYR 265 H 0.44 0.80 0.31 -0.55 8.29 9.29 2gqkA12 TYR 265 HA 0.13 0.10 0.81 -0.75 4.56 4.84 2gqkA12 TYR 265 HB2 -0.17 -0.02 0.18 -0.04 3.06 3.01 2gqkA12 TYR 265 HB3 -0.06 0.05 0.03 -0.04 2.98 2.96 2gqkA12 TYR 265 HD2 0.10 0.10 0.01 -0.04 7.15 7.33 2gqkA12 TYR 265 HE2 0.27 0.06 -0.00 -0.04 6.85 7.14 2gqkA12 LEU 266 H -0.03 0.63 0.37 -0.55 8.37 8.80 2gqkA12 LEU 266 HA 0.05 0.27 0.82 -0.75 4.35 4.74 2gqkA12 LEU 266 HB2 0.15 -0.04 -0.05 -0.04 1.64 1.66 2gqkA12 LEU 266 HB3 -0.22 -0.22 0.21 -0.04 1.64 1.37 2gqkA12 LEU 266 HG 0.31 0.05 -0.06 -0.04 1.64 1.91 2gqkA12 LEU 266 HD13 0.39 -0.01 -0.12 -0.04 0.93 1.15 2gqkA12 LEU 266 HD23 0.02 0.03 -0.30 -0.04 0.89 0.60 2gqkA12 ILE 267 H -0.09 0.51 0.18 -0.55 8.25 8.30 2gqkA12 ILE 267 HA -0.24 -0.02 0.78 -0.75 4.18 3.95 2gqkA12 ILE 267 HB -0.13 -0.01 0.08 -0.04 1.89 1.79 2gqkA12 ILE 267 HG12 -0.29 -0.01 -0.26 -0.04 1.49 0.88 2gqkA12 ILE 267 HG13 -0.31 -0.02 -0.11 -0.04 1.21 0.73 2gqkA12 ILE 267 HG23 -0.04 0.02 -0.12 -0.04 0.93 0.75 2gqkA12 ILE 267 HD13 -0.03 0.04 -0.18 -0.04 0.88 0.66 2gqkA12 GLY 268 H -0.47 0.03 -0.05 -0.55 8.43 7.38 2gqkA12 GLY 268 HA2 -1.03 0.14 0.75 -0.51 4.01 3.36 2gqkA12 GLY 268 HA3 -1.20 0.11 0.20 -0.51 4.01 2.62 2gqkA12 PRO 269 HA -0.15 -0.02 0.66 -0.51 4.44 4.41 2gqkA12 PRO 269 HB2 -0.03 0.05 -0.01 -0.04 2.28 2.25 2gqkA12 PRO 269 HB3 -0.09 0.01 -0.04 -0.04 2.02 1.86 2gqkA12 PRO 269 HG2 -0.08 0.02 0.04 -0.04 2.03 1.97 2gqkA12 PRO 269 HG3 -0.06 0.10 -0.11 -0.04 2.03 1.92 2gqkA12 PRO 269 HD2 -1.56 0.06 0.10 -0.04 3.68 2.23 2gqkA12 PRO 269 HD3 -1.34 0.19 -0.18 -0.04 3.65 2.28 2gqkA12 ASP 270 H -0.08 0.16 -0.17 -0.55 8.40 7.76 2gqkA12 ASP 270 HA 0.10 0.14 0.52 -0.75 4.63 4.64 2gqkA12 ASP 270 HB2 -0.22 0.21 -0.41 -0.04 2.71 2.25 2gqkA12 ASP 270 HB3 -0.21 -0.08 -0.23 -0.04 2.70 2.14 2gqkA12 GLY 271 H -0.04 0.12 0.03 -0.55 8.43 7.99 2gqkA12 GLY 271 HA2 0.03 0.02 0.25 -0.51 4.01 3.80 2gqkA12 GLY 271 HA3 0.03 0.24 0.78 -0.51 4.01 4.54 2gqkA12 GLU 272 H 0.05 -0.05 0.02 -0.55 8.60 8.08 2gqkA12 GLU 272 HA 0.13 0.18 0.70 -0.75 4.29 4.54 2gqkA12 GLU 272 HB2 0.07 0.06 -0.08 -0.04 2.09 2.10 2gqkA12 GLU 272 HB3 0.11 -0.00 0.09 -0.04 1.99 2.14 2gqkA12 GLU 272 HG2 0.14 0.01 -0.17 -0.04 2.34 2.28 2gqkA12 GLU 272 HG3 0.09 0.00 0.04 -0.04 2.34 2.44 2gqkA12 PHE 273 H 0.09 0.14 0.17 -0.55 8.34 8.19 2gqkA12 PHE 273 HA -0.02 0.10 0.64 -0.75 4.62 4.58 2gqkA12 PHE 273 HB2 0.06 0.19 -0.22 -0.04 3.15 3.15 2gqkA12 PHE 273 HB3 0.02 -0.02 -0.16 -0.04 3.06 2.85 2gqkA12 PHE 273 HD2 0.03 0.03 -0.14 -0.04 7.28 7.16 2gqkA12 PHE 273 HE2 0.00 0.02 -0.16 -0.04 7.38 7.20 2gqkA12 PHE 273 HZ 0.06 -0.08 -0.25 -0.04 7.32 7.01 2gqkA12 LEU 274 H -0.98 0.40 0.33 -0.55 8.37 7.57 2gqkA12 LEU 274 HA -0.45 0.19 0.93 -0.75 4.35 4.26 2gqkA12 LEU 274 HB2 -0.62 -0.17 -0.04 -0.04 1.64 0.78 2gqkA12 LEU 274 HB3 -0.59 0.00 0.01 -0.04 1.64 1.02 2gqkA12 LEU 274 HG -1.11 0.02 0.03 -0.04 1.64 0.55 2gqkA12 LEU 274 HD13 -0.75 -0.00 -0.05 -0.04 0.93 0.08 2gqkA12 LEU 274 HD23 -0.72 0.01 0.02 -0.04 0.89 0.15 2gqkA12 ASP 275 H -1.02 0.30 0.37 -0.55 8.40 7.49 2gqkA12 ASP 275 HA -0.20 0.15 0.67 -0.75 4.63 4.49 2gqkA12 ASP 275 HB2 -0.27 0.10 -0.38 -0.04 2.71 2.12 2gqkA12 ASP 275 HB3 -0.17 -0.04 -0.08 -0.04 2.70 2.37 2gqkA12 TYR 276 H -0.24 0.26 0.21 -0.55 8.29 7.97 2gqkA12 TYR 276 HA -0.33 0.15 0.77 -0.75 4.56 4.39 2gqkA12 TYR 276 HB2 -0.22 0.04 0.07 -0.04 3.06 2.91 2gqkA12 TYR 276 HB3 0.12 0.04 -0.12 -0.04 2.98 2.99 2gqkA12 TYR 276 HD2 -0.03 -0.03 -0.08 -0.04 7.15 6.96 2gqkA12 TYR 276 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 2gqkA12 PHE 277 H -0.03 0.74 0.26 -0.55 8.34 8.76 2gqkA12 PHE 277 HA -0.19 0.18 0.93 -0.75 4.62 4.78 2gqkA12 PHE 277 HB2 -0.02 -0.05 0.19 -0.04 3.15 3.23 2gqkA12 PHE 277 HB3 -0.05 -0.10 0.03 -0.04 3.06 2.89 2gqkA12 PHE 277 HD2 -0.02 0.07 -0.09 -0.04 7.28 7.20 2gqkA12 PHE 277 HE2 0.03 0.07 -0.12 -0.04 7.38 7.32 2gqkA12 PHE 277 HZ 0.11 0.04 -0.06 -0.04 7.32 7.37 2gqkA12 GLY 278 H -0.17 0.28 0.13 -0.55 8.43 8.12 2gqkA12 GLY 278 HA2 0.09 0.21 1.07 -0.51 4.01 4.87 2gqkA12 GLY 278 HA3 0.07 0.10 0.35 -0.51 4.01 4.02 2gqkA12 GLN 279 H 0.08 0.82 0.39 -0.55 8.47 9.22 2gqkA12 GLN 279 HA 0.05 0.02 0.40 -0.75 4.36 4.07 2gqkA12 GLN 279 HB2 0.02 0.16 0.02 -0.04 2.15 2.32 2gqkA12 GLN 279 HB3 0.03 -0.02 0.20 -0.04 2.02 2.19 2gqkA12 GLN 279 HG2 0.06 -0.02 -0.09 -0.04 2.40 2.31 2gqkA12 GLN 279 HG3 0.04 0.02 -0.08 -0.04 2.39 2.32 2gqkA12 GLN 279 HE21 0.06 0.03 0.12 -0.04 6.97 7.14 2gqkA12 GLN 279 HE22 0.04 -0.03 0.04 -0.04 7.69 7.70 2gqkA12 ASN 280 H 0.05 0.05 -0.31 -0.55 8.53 7.77 2gqkA12 ASN 280 HA 0.03 -0.03 0.10 -0.75 4.76 4.12 2gqkA12 ASN 280 HB2 0.01 -0.01 0.03 -0.04 2.88 2.87 2gqkA12 ASN 280 HB3 0.01 0.12 0.34 -0.04 2.79 3.22 2gqkA12 ASN 280 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.92 2gqkA12 ASN 280 HD22 -0.05 0.02 -0.10 -0.04 7.74 7.57 2gqkA12 LYS 281 H 0.08 0.04 -0.24 -0.55 8.42 7.75 2gqkA12 LYS 281 HA 0.02 0.20 0.55 -0.75 4.32 4.33 2gqkA12 LYS 281 HB2 -0.00 -0.06 0.20 -0.04 1.87 1.97 2gqkA12 LYS 281 HB3 0.27 -0.02 0.19 -0.04 1.79 2.18 2gqkA12 LYS 281 HG2 0.04 -0.01 0.13 -0.04 1.46 1.57 2gqkA12 LYS 281 HG3 -0.04 0.04 0.09 -0.04 1.46 1.51 2gqkA12 LYS 281 HD2 -0.12 -0.00 0.09 -0.04 1.69 1.61 2gqkA12 LYS 281 HD3 -0.28 0.07 0.22 -0.04 1.68 1.64 2gqkA12 LYS 281 HE2 -0.20 0.07 0.08 -0.04 2.99 2.90 2gqkA12 LYS 281 HE3 0.32 -0.07 0.03 -0.04 2.99 3.24 2gqkA12 ARG 282 H 0.01 0.48 -0.85 -0.55 8.46 7.54 2gqkA12 ARG 282 HA -0.02 0.01 0.30 -0.75 4.34 3.88 2gqkA12 ARG 282 HB2 -0.00 0.11 -0.11 -0.04 1.90 1.87 2gqkA12 ARG 282 HB3 0.00 0.13 -0.22 -0.04 1.80 1.67 2gqkA12 ARG 282 HG2 -0.02 -0.18 -0.18 -0.04 1.67 1.25 2gqkA12 ARG 282 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.59 2gqkA12 ARG 282 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 2gqkA12 ARG 282 HD3 -0.00 0.06 -0.03 -0.04 3.22 3.21 2gqkA12 LYS 283 H -0.04 0.17 0.08 -0.55 8.42 8.08 2gqkA12 LYS 283 HA -0.10 0.09 0.25 -0.75 4.32 3.80 2gqkA12 LYS 283 HB2 -0.05 0.05 0.13 -0.04 1.87 1.95 2gqkA12 LYS 283 HB3 -0.04 -0.05 0.17 -0.04 1.79 1.82 2gqkA12 LYS 283 HG2 -0.05 0.04 -0.01 -0.04 1.46 1.40 2gqkA12 LYS 283 HG3 -0.05 -0.00 -0.16 -0.04 1.46 1.20 2gqkA12 LYS 283 HD2 -0.09 -0.08 -0.12 -0.04 1.69 1.36 2gqkA12 LYS 283 HD3 -0.08 0.06 0.00 -0.04 1.68 1.62 2gqkA12 LYS 283 HE2 -0.07 -0.02 -0.51 -0.04 2.99 2.35 2gqkA12 LYS 283 HE3 -0.05 -0.02 -0.11 -0.04 2.99 2.77 2gqkA12 GLY 284 H -0.04 0.11 -0.07 -0.55 8.43 7.87 2gqkA12 GLY 284 HA2 -0.06 0.08 0.27 -0.51 4.01 3.79 2gqkA12 GLY 284 HA3 -0.04 0.08 0.30 -0.51 4.01 3.84 2gqkA12 GLU 285 H -0.04 0.51 -0.29 -0.55 8.60 8.24 2gqkA12 GLU 285 HA -0.00 0.03 0.74 -0.75 4.29 4.31 2gqkA12 GLU 285 HB2 0.02 0.21 0.23 -0.04 2.09 2.51 2gqkA12 GLU 285 HB3 0.09 0.02 0.07 -0.04 1.99 2.13 2gqkA12 GLU 285 HG2 0.02 -0.03 0.08 -0.04 2.34 2.38 2gqkA12 GLU 285 HG3 0.00 -0.07 -0.02 -0.04 2.34 2.21 2gqkA12 ILE 286 H -0.14 0.44 -0.07 -0.55 8.25 7.94 2gqkA12 ILE 286 HA -0.45 0.04 0.56 -0.75 4.18 3.58 2gqkA12 ILE 286 HB -0.31 0.12 0.12 -0.04 1.89 1.79 2gqkA12 ILE 286 HG12 -1.36 -0.06 -0.11 -0.04 1.49 -0.07 2gqkA12 ILE 286 HG13 -0.33 0.17 -0.17 -0.04 1.21 0.84 2gqkA12 ILE 286 HG23 -0.69 -0.01 -0.10 -0.04 0.93 0.09 2gqkA12 ILE 286 HD13 -0.28 -0.03 -0.18 -0.04 0.88 0.35 2gqkA12 ALA 287 H -0.13 0.29 -0.08 -0.55 8.40 7.94 2gqkA12 ALA 287 HA -0.11 0.08 0.37 -0.75 4.34 3.92 2gqkA12 ALA 287 HB3 -0.08 0.05 0.07 -0.04 1.41 1.41 2gqkA12 ALA 288 H -0.05 0.38 -0.21 -0.55 8.40 7.97 2gqkA12 ALA 288 HA -0.05 0.04 0.34 -0.75 4.34 3.92 2gqkA12 ALA 288 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 2gqkA12 SER 289 H -0.00 0.63 -0.13 -0.55 8.46 8.41 2gqkA12 SER 289 HA -0.17 -0.00 0.47 -0.75 4.49 4.03 2gqkA12 SER 289 HB2 0.28 0.15 0.24 -0.04 3.95 4.58 2gqkA12 SER 289 HB3 0.15 -0.05 -0.00 -0.04 3.93 3.98 2gqkA12 ILE 290 H -0.09 0.65 -0.11 -0.55 8.25 8.15 2gqkA12 ILE 290 HA -0.02 -0.02 0.26 -0.75 4.18 3.65 2gqkA12 ILE 290 HB -0.10 0.10 0.11 -0.04 1.89 1.95 2gqkA12 ILE 290 HG12 0.34 -0.04 -0.05 -0.04 1.49 1.70 2gqkA12 ILE 290 HG13 0.16 0.02 0.03 -0.04 1.21 1.37 2gqkA12 ILE 290 HG23 -0.32 0.00 -0.09 -0.04 0.93 0.48 2gqkA12 ILE 290 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.69 2gqkA12 ALA 291 H -0.12 0.59 -0.20 -0.55 8.40 8.12 2gqkA12 ALA 291 HA -0.08 0.03 0.48 -0.75 4.34 4.02 2gqkA12 ALA 291 HB3 -0.06 0.00 0.07 -0.04 1.41 1.38 2gqkA12 THR 292 H -0.13 0.49 -0.13 -0.55 8.28 7.95 2gqkA12 THR 292 HA 0.01 0.04 0.71 -0.75 4.39 4.40 2gqkA12 THR 292 HB 0.05 -0.06 0.09 -0.04 4.32 4.35 2gqkA12 THR 292 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 2gqkA12 HIS 293 H -0.20 0.59 0.00 -0.55 8.41 8.25 2gqkA12 HIS 293 HA 0.24 -0.02 0.40 -0.75 4.63 4.49 2gqkA12 HIS 293 HB2 0.31 0.12 0.06 -0.04 3.26 3.71 2gqkA12 HIS 293 HB3 0.39 -0.06 0.06 -0.04 3.20 3.54 2gqkA12 HIS 293 HD2 0.12 -0.03 -0.05 -0.04 6.97 6.97 2gqkA12 HIS 293 HE1 0.16 -0.10 -0.16 -0.04 7.75 7.60 2gqkA12 MET 294 H 0.09 0.46 -0.23 -0.55 8.47 8.25 2gqkA12 MET 294 HA 0.12 0.22 0.30 -0.75 4.52 4.40 2gqkA12 MET 294 HB2 -0.10 0.04 0.08 -0.04 2.15 2.13 2gqkA12 MET 294 HB3 -0.01 0.15 0.03 -0.04 2.03 2.15 2gqkA12 MET 294 HG2 0.01 -0.06 -0.31 -0.04 2.63 2.23 2gqkA12 MET 294 HG3 -0.04 0.02 -0.06 -0.04 2.56 2.43 2gqkA12 MET 294 HE3 -0.02 -0.01 -0.04 -0.04 2.10 1.99 2gqkA12 ARG 295 H 0.10 0.27 -0.62 -0.55 8.46 7.66 2gqkA12 ARG 295 HA 0.06 -0.16 0.01 -0.75 4.34 3.50 2gqkA12 ARG 295 HB2 0.08 0.13 0.10 -0.04 1.90 2.17 2gqkA12 ARG 295 HB3 0.05 0.10 -0.01 -0.04 1.80 1.90 2gqkA12 ARG 295 HG2 0.03 -0.20 -0.05 -0.04 1.67 1.41 2gqkA12 ARG 295 HG3 0.04 0.22 0.08 -0.04 1.67 1.97 2gqkA12 ARG 295 HD2 0.02 -0.04 0.04 -0.04 3.22 3.19 2gqkA12 ARG 295 HD3 0.04 0.01 0.07 -0.04 3.22 3.30 2gqkA12 PRO 296 HA 0.01 0.09 0.59 -0.51 4.44 4.63 2gqkA12 PRO 296 HB2 -0.13 -0.01 0.06 -0.04 2.28 2.15 2gqkA12 PRO 296 HB3 0.02 -0.03 0.09 -0.04 2.02 2.05 2gqkA12 PRO 296 HG2 0.37 -0.01 0.20 -0.04 2.03 2.54 2gqkA12 PRO 296 HG3 0.19 -0.04 0.07 -0.04 2.03 2.21 2gqkA12 PRO 296 HD2 0.20 0.22 0.03 -0.04 3.68 4.09 2gqkA12 PRO 296 HD3 0.11 0.03 0.07 -0.04 3.65 3.83 2gqkA12 TYR 297 H 0.38 0.31 0.07 -0.55 8.29 8.50 2gqkA12 TYR 297 HA 0.13 0.01 0.49 -0.75 4.56 4.43 2gqkA12 TYR 297 HB2 0.37 0.05 0.15 -0.04 3.06 3.60 2gqkA12 TYR 297 HB3 0.19 -0.01 0.06 -0.04 2.98 3.18 2gqkA12 TYR 297 HD2 0.00 0.14 0.09 -0.04 7.15 7.34 2gqkA12 TYR 297 HE2 -0.05 -0.03 0.05 -0.04 6.85 6.78 2gqkA12 ARG 298 H 0.18 0.37 0.25 -0.55 8.46 8.70 2gqkA12 ARG 298 HA 0.20 -0.08 0.32 -0.75 4.34 4.04 2gqkA12 ARG 298 HB2 0.41 -0.05 0.01 -0.04 1.90 2.23 2gqkA12 ARG 298 HB3 0.17 0.11 0.32 -0.04 1.80 2.36 2gqkA12 ARG 298 HG2 0.14 -0.06 0.13 -0.04 1.67 1.84 2gqkA12 ARG 298 HG3 0.10 -0.07 0.08 -0.04 1.67 1.73 2gqkA12 ARG 298 HD2 0.01 -0.07 -0.15 -0.04 3.22 2.97 2gqkA12 ARG 298 HD3 0.06 0.01 -0.45 -0.04 3.22 2.80 2gqkA12 LYS 299 H 0.11 0.39 -0.24 -0.55 8.42 8.13 2gqkA12 LYS 299 HA 0.05 0.07 0.78 -0.75 4.32 4.47 2gqkA12 LYS 299 HB2 0.05 0.04 -0.23 -0.04 1.87 1.68 2gqkA12 LYS 299 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.72 2gqkA12 LYS 299 HG2 0.02 -0.10 0.11 -0.04 1.46 1.45 2gqkA12 LYS 299 HG3 0.03 0.05 0.00 -0.04 1.46 1.49 2gqkA12 LYS 299 HD2 0.00 0.02 -0.09 -0.04 1.69 1.57 2gqkA12 LYS 299 HD3 0.01 -0.17 -0.08 -0.04 1.68 1.41 2gqkA12 LYS 299 HE2 0.01 0.06 0.02 -0.04 2.99 3.04 2gqkA12 LYS 299 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2gqkA12 LYS 300 H 0.03 -0.00 0.17 -0.55 8.42 8.06 2gqkA12 LYS 300 HA 0.03 0.31 0.27 -0.75 4.32 4.17 2gqkA12 LYS 300 HB2 0.02 -0.08 0.13 -0.04 1.87 1.90 2gqkA12 LYS 300 HB3 0.02 -0.07 0.08 -0.04 1.79 1.77 2gqkA12 LYS 300 HG2 0.01 -0.12 0.09 -0.04 1.46 1.41 2gqkA12 LYS 300 HG3 0.02 0.18 0.32 -0.04 1.46 1.94 2gqkA12 LYS 300 HD2 0.02 -0.08 -0.34 -0.04 1.69 1.26 2gqkA12 LYS 300 HD3 0.01 -0.11 -0.01 -0.04 1.68 1.53 2gqkA12 LYS 300 HE2 0.02 0.39 0.06 -0.04 2.99 3.42 2gqkA12 LYS 300 HE3 0.02 -0.09 -0.02 -0.04 2.99 2.86 2gqkA12 SER 301 H 0.02 0.28 0.12 -0.55 8.46 8.34 2gqkA12 SER 301 HA 0.02 0.16 0.05 -0.75 4.49 3.96 2gqkA12 SER 301 HB2 0.01 -0.04 0.01 -0.04 3.95 3.89 2gqkA12 SER 301 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98