============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 2 0.900 89.309 23.158 -6.787 -99.200 -91.000 PHE 5 1.000 81.177 29.933 -10.735 -99.200 -91.000 TYR 9 0.840 79.915 16.039 -6.646 -99.200 -91.000 TYR 28 0.840 83.409 13.301 -1.868 -99.200 -91.000 TRP 29 1.040 83.082 20.338 1.114 -99.200 -91.000 TRP6 29 1.020 82.651 22.466 0.176 -99.200 -91.000 HIS 33 0.900 87.432 19.784 1.954 -99.200 -91.000 HIS 53 0.900 67.148 22.729 6.674 -99.200 -91.000 TYR 73 0.840 78.226 18.829 -10.147 -99.200 -91.000 PHE 77 1.000 60.570 20.813 -2.809 -99.200 -91.000 TRP 85 1.040 59.015 26.534 -8.485 -99.200 -91.000 TRP6 85 1.020 59.230 24.284 -7.749 -99.200 -91.000 TRP 89 1.040 56.461 29.738 -3.643 -99.200 -91.000 TRP6 89 1.020 58.066 28.061 -3.259 -99.200 -91.000 TRP 94 1.040 56.996 33.106 1.433 -99.200 -91.000 TRP6 94 1.020 58.804 31.651 0.962 -99.200 -91.000 PHE 108 1.000 62.691 25.589 -1.145 -99.200 -91.000 TRP 121 1.040 71.591 26.565 -6.773 -99.200 -91.000 TRP6 121 1.020 71.376 25.363 -4.746 -99.200 -91.000 HIS 122 0.900 68.459 16.536 -11.340 -99.200 -91.000 HIS 126 0.900 71.375 6.180 -9.479 -99.200 -91.000 PHE 129 1.000 77.859 13.229 -12.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qkbB1 SER 134 HA 0.11 -0.14 0.25 -0.75 4.49 3.97 2qkbB1 HIS 135 H 0.23 0.19 0.09 -0.55 8.41 8.38 2qkbB1 HIS 135 HA 0.07 0.06 0.75 -0.75 4.63 4.75 2qkbB1 HIS 135 HB2 0.05 -0.07 -0.06 -0.04 3.26 3.14 2qkbB1 HIS 135 HB3 0.06 0.28 -0.01 -0.04 3.20 3.48 2qkbB1 HIS 135 HD2 0.05 0.05 -0.06 -0.04 6.97 6.96 2qkbB1 HIS 135 HE1 0.06 -0.02 -0.06 -0.04 7.75 7.68 2qkbB1 GLY 137 HA2 0.07 -0.02 0.23 -0.51 4.01 3.77 2qkbB1 GLY 137 HA3 0.12 -0.14 0.33 -0.51 4.01 3.81 2qkbB1 ASP 138 H 0.11 0.04 0.16 -0.55 8.40 8.15 2qkbB1 ASP 138 HA 0.04 0.16 0.69 -0.75 4.63 4.77 2qkbB1 ASP 138 HB2 -0.06 0.02 0.10 -0.04 2.71 2.73 2qkbB1 ASP 138 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.72 2qkbB1 PHE 139 H 0.25 -0.09 -0.01 -0.55 8.34 7.94 2qkbB1 PHE 139 HA -0.01 0.23 0.42 -0.75 4.62 4.52 2qkbB1 PHE 139 HB2 -0.01 -0.05 0.05 -0.04 3.15 3.10 2qkbB1 PHE 139 HB3 -0.05 0.02 -0.23 -0.04 3.06 2.75 2qkbB1 PHE 139 HD2 -0.05 -0.02 -0.24 -0.04 7.28 6.93 2qkbB1 PHE 139 HE2 -0.04 0.05 -0.09 -0.04 7.38 7.26 2qkbB1 PHE 139 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 2qkbB1 VAL 140 H 0.09 0.51 0.42 -0.55 8.24 8.71 2qkbB1 VAL 140 HA 0.02 0.17 1.19 -0.75 4.13 4.76 2qkbB1 VAL 140 HB -0.16 0.04 0.16 -0.04 2.12 2.12 2qkbB1 VAL 140 HG13 0.07 0.03 0.10 -0.04 0.97 1.13 2qkbB1 VAL 140 HG23 0.18 0.01 -0.10 -0.04 0.95 1.00 2qkbB1 VAL 141 H -0.09 0.69 0.22 -0.55 8.24 8.51 2qkbB1 VAL 141 HA -0.13 0.19 0.96 -0.75 4.13 4.40 2qkbB1 VAL 141 HB -0.02 0.02 -0.15 -0.04 2.12 1.94 2qkbB1 VAL 141 HG13 -0.09 -0.03 -0.25 -0.04 0.97 0.56 2qkbB1 VAL 141 HG23 0.03 -0.03 -0.18 -0.04 0.95 0.73 2qkbB1 VAL 142 H -0.34 0.58 0.40 -0.55 8.24 8.33 2qkbB1 VAL 142 HA -0.53 0.23 0.94 -0.75 4.13 4.02 2qkbB1 VAL 142 HB -1.07 0.07 -0.25 -0.04 2.12 0.82 2qkbB1 VAL 142 HG13 -0.47 0.02 -0.11 -0.04 0.97 0.37 2qkbB1 VAL 142 HG23 -1.76 0.00 -0.08 -0.04 0.95 -0.93 2qkbB1 TYR 143 H -0.19 0.67 0.36 -0.55 8.29 8.58 2qkbB1 TYR 143 HA -0.01 0.21 1.05 -0.75 4.56 5.06 2qkbB1 TYR 143 HB2 0.06 -0.02 0.14 -0.04 3.06 3.20 2qkbB1 TYR 143 HB3 0.02 0.01 -0.12 -0.04 2.98 2.85 2qkbB1 TYR 143 HD2 -0.02 0.14 -0.12 -0.04 7.15 7.10 2qkbB1 TYR 143 HE2 -0.38 0.06 -0.11 -0.04 6.85 6.37 2qkbB1 THR 144 H 0.07 0.67 0.45 -0.55 8.28 8.92 2qkbB1 THR 144 HA 0.03 0.36 1.18 -0.75 4.39 5.20 2qkbB1 THR 144 HB 0.04 -0.00 -0.08 -0.04 4.32 4.23 2qkbB1 THR 144 HG23 -0.12 0.02 -0.27 -0.04 1.22 0.81 2qkbB1 ASP 145 H 0.07 0.57 0.38 -0.55 8.40 8.87 2qkbB1 ASP 145 HA 0.09 -0.07 0.62 -0.75 4.63 4.52 2qkbB1 ASP 145 HB2 0.08 0.07 -0.22 -0.04 2.71 2.60 2qkbB1 ASP 145 HB3 0.06 0.04 -0.30 -0.04 2.70 2.46 2qkbB1 GLY 146 H 0.08 0.10 0.21 -0.55 8.43 8.27 2qkbB1 GLY 146 HA2 0.06 0.42 0.92 -0.51 4.01 4.90 2qkbB1 GLY 146 HA3 0.07 -0.11 0.19 -0.51 4.01 3.65 2qkbB1 CYS 147 H 0.04 0.54 0.37 -0.55 8.50 8.90 2qkbB1 CYS 147 HA 0.03 0.05 0.46 -0.75 4.58 4.37 2qkbB1 CYS 147 HB2 0.02 -0.05 0.06 -0.04 2.97 2.96 2qkbB1 CYS 147 HB3 0.03 0.13 -0.11 -0.04 2.97 2.98 2qkbB1 CYS 148 H 0.02 0.20 -0.01 -0.55 8.50 8.16 2qkbB1 CYS 148 HA 0.01 0.62 0.75 -0.75 4.58 5.20 2qkbB1 CYS 148 HB2 0.02 0.13 -0.43 -0.04 2.97 2.65 2qkbB1 CYS 148 HB3 0.01 -0.18 -0.12 -0.04 2.97 2.64 2qkbB1 SER 149 H 0.01 0.39 0.24 -0.55 8.46 8.55 2qkbB1 SER 149 HA 0.01 0.12 0.96 -0.75 4.49 4.82 2qkbB1 SER 149 HB2 0.01 -0.00 0.10 -0.04 3.95 4.01 2qkbB1 SER 149 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 2qkbB1 SER 150 H 0.00 0.18 0.15 -0.55 8.46 8.25 2qkbB1 SER 150 HA 0.00 0.03 0.38 -0.75 4.49 4.15 2qkbB1 SER 150 HB2 0.00 0.33 0.50 -0.04 3.95 4.75 2qkbB1 SER 150 HB3 -0.00 -0.04 0.21 -0.04 3.93 4.05 2qkbB1 ASN 151 H 0.00 0.05 -0.74 -0.55 8.53 7.29 2qkbB1 ASN 151 HA -0.00 0.09 -0.03 -0.75 4.76 4.06 2qkbB1 ASN 151 HB2 0.00 0.23 0.02 -0.04 2.88 3.09 2qkbB1 ASN 151 HB3 -0.00 -0.00 0.03 -0.04 2.79 2.77 2qkbB1 ASN 151 HD21 -0.02 -0.08 0.07 -0.04 7.03 6.95 2qkbB1 ASN 151 HD22 -0.01 0.06 0.05 -0.04 7.74 7.79 2qkbB1 ARG 153 HA -0.00 -0.03 0.32 -0.75 4.34 3.86 2qkbB1 ARG 153 HB2 -0.00 -0.03 -0.04 -0.04 1.90 1.79 2qkbB1 ARG 153 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.76 2qkbB1 ARG 153 HG2 -0.00 0.02 0.10 -0.04 1.67 1.74 2qkbB1 ARG 153 HG3 -0.00 -0.06 0.32 -0.04 1.67 1.88 2qkbB1 ARG 153 HD2 -0.00 0.01 0.03 -0.04 3.22 3.22 2qkbB1 ARG 153 HD3 -0.00 -0.05 0.07 -0.04 3.22 3.20 2qkbB1 ARG 154 H -0.00 0.03 0.15 -0.55 8.46 8.09 2qkbB1 ARG 154 HA -0.00 0.22 0.98 -0.75 4.34 4.78 2qkbB1 ARG 154 HB2 -0.00 0.00 0.07 -0.04 1.90 1.93 2qkbB1 ARG 154 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.81 2qkbB1 ARG 154 HG2 -0.00 0.01 0.13 -0.04 1.67 1.77 2qkbB1 ARG 154 HG3 -0.00 -0.58 0.22 -0.04 1.67 1.27 2qkbB1 ARG 154 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 2qkbB1 ARG 154 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 2qkbB1 ARG 155 H -0.00 0.02 0.07 -0.55 8.46 8.00 2qkbB1 ARG 155 HA -0.00 0.26 0.86 -0.75 4.34 4.70 2qkbB1 ARG 155 HB2 -0.00 0.03 0.13 -0.04 1.90 2.02 2qkbB1 ARG 155 HB3 -0.00 -0.00 -0.04 -0.04 1.80 1.71 2qkbB1 ARG 155 HG2 0.00 -0.06 0.02 -0.04 1.67 1.59 2qkbB1 ARG 155 HG3 0.00 0.01 -0.08 -0.04 1.67 1.56 2qkbB1 ARG 155 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2qkbB1 ARG 155 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 2qkbB1 PRO 156 HA -0.00 0.08 0.24 -0.51 4.44 4.25 2qkbB1 PRO 156 HB2 -0.00 0.03 -0.08 -0.04 2.28 2.19 2qkbB1 PRO 156 HB3 -0.00 0.05 -0.28 -0.04 2.02 1.75 2qkbB1 PRO 156 HG2 -0.01 -0.02 -0.12 -0.04 2.03 1.85 2qkbB1 PRO 156 HG3 -0.01 0.06 -0.11 -0.04 2.03 1.93 2qkbB1 PRO 156 HD2 -0.00 0.30 -0.54 -0.04 3.68 3.40 2qkbB1 PRO 156 HD3 -0.00 0.19 -0.35 -0.04 3.65 3.45 2qkbB1 ARG 157 H 0.00 0.21 0.22 -0.55 8.46 8.34 2qkbB1 ARG 157 HA 0.00 0.16 0.99 -0.75 4.34 4.74 2qkbB1 ARG 157 HB2 0.00 -0.15 0.23 -0.04 1.90 1.94 2qkbB1 ARG 157 HB3 0.01 0.15 0.06 -0.04 1.80 1.98 2qkbB1 ARG 157 HG2 0.00 -0.02 0.15 -0.04 1.67 1.76 2qkbB1 ARG 157 HG3 0.00 0.11 0.07 -0.04 1.67 1.81 2qkbB1 ARG 157 HD2 0.00 -0.11 0.02 -0.04 3.22 3.10 2qkbB1 ARG 157 HD3 0.01 0.21 0.03 -0.04 3.22 3.42 2qkbB1 ALA 158 H 0.00 0.26 0.21 -0.55 8.40 8.33 2qkbB1 ALA 158 HA 0.01 0.24 1.27 -0.75 4.34 5.11 2qkbB1 ALA 158 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 2qkbB1 GLY 159 H 0.03 0.48 0.30 -0.55 8.43 8.70 2qkbB1 GLY 159 HA2 0.03 0.29 0.81 -0.51 4.01 4.64 2qkbB1 GLY 159 HA3 0.03 0.16 0.17 -0.51 4.01 3.86 2qkbB1 ILE 160 H 0.04 0.62 0.31 -0.55 8.25 8.67 2qkbB1 ILE 160 HA 0.06 0.17 1.07 -0.75 4.18 4.73 2qkbB1 ILE 160 HB 0.06 0.10 -0.05 -0.04 1.89 1.96 2qkbB1 ILE 160 HG12 0.09 0.07 0.04 -0.04 1.49 1.65 2qkbB1 ILE 160 HG13 0.07 -0.07 -0.28 -0.04 1.21 0.89 2qkbB1 ILE 160 HG23 0.08 -0.02 -0.24 -0.04 0.93 0.71 2qkbB1 ILE 160 HD13 0.12 0.01 -0.26 -0.04 0.88 0.72 2qkbB1 GLY 161 H 0.06 0.58 0.38 -0.55 8.43 8.90 2qkbB1 GLY 161 HA2 0.07 0.41 1.11 -0.51 4.01 5.09 2qkbB1 GLY 161 HA3 0.05 -0.01 0.29 -0.51 4.01 3.84 2qkbB1 VAL 162 H 0.10 0.69 0.38 -0.55 8.24 8.85 2qkbB1 VAL 162 HA 0.00 0.30 1.12 -0.75 4.13 4.79 2qkbB1 VAL 162 HB -0.10 0.04 0.12 -0.04 2.12 2.14 2qkbB1 VAL 162 HG13 0.08 0.00 -0.17 -0.04 0.97 0.85 2qkbB1 VAL 162 HG23 0.10 -0.01 -0.12 -0.04 0.95 0.88 2qkbB1 TYR 163 H 0.02 0.67 0.33 -0.55 8.29 8.75 2qkbB1 TYR 163 HA 0.03 0.09 0.96 -0.75 4.56 4.88 2qkbB1 TYR 163 HB2 -0.01 0.01 -0.19 -0.04 3.06 2.84 2qkbB1 TYR 163 HB3 -0.01 0.03 0.12 -0.04 2.98 3.07 2qkbB1 TYR 163 HD2 -0.07 0.03 -0.03 -0.04 7.15 7.04 2qkbB1 TYR 163 HE2 -0.05 -0.00 -0.17 -0.04 6.85 6.58 2qkbB1 TRP 164 H -0.14 0.10 0.20 -0.55 7.97 7.59 2qkbB1 TRP 164 HA -0.25 0.26 0.90 -0.75 4.62 4.77 2qkbB1 TRP 164 HB2 -0.85 -0.08 0.02 -0.04 3.23 2.28 2qkbB1 TRP 164 HB3 -0.60 0.12 0.09 -0.04 3.23 2.79 2qkbB1 TRP 164 HD1 -0.24 -0.04 -0.37 -0.04 7.22 6.53 2qkbB1 TRP 164 HE1 -0.08 0.10 -0.18 -0.04 10.20 9.99 2qkbB1 TRP 164 HE3 -0.23 0.10 -0.00 -0.04 7.59 7.42 2qkbB1 TRP 164 HZ2 -0.06 0.05 -0.04 -0.04 7.44 7.35 2qkbB1 TRP 164 HZ3 -0.12 0.03 -0.14 -0.04 7.13 6.86 2qkbB1 TRP 164 HH2 -0.08 0.02 -0.11 -0.04 7.19 6.98 2qkbB1 GLY 165 H -1.26 -0.06 0.10 -0.55 8.43 6.66 2qkbB1 GLY 165 HA2 -0.57 -0.04 0.26 -0.51 4.01 3.15 2qkbB1 GLY 165 HA3 -0.14 0.36 0.79 -0.51 4.01 4.50 2qkbB1 PRO 166 HA 0.19 -0.08 0.40 -0.51 4.44 4.44 2qkbB1 PRO 166 HB2 0.07 0.08 0.11 -0.04 2.28 2.50 2qkbB1 PRO 166 HB3 0.09 0.01 0.06 -0.04 2.02 2.14 2qkbB1 PRO 166 HG2 0.08 0.06 0.08 -0.04 2.03 2.20 2qkbB1 PRO 166 HG3 0.15 -0.02 0.08 -0.04 2.03 2.20 2qkbB1 PRO 166 HD2 0.05 0.24 0.16 -0.04 3.68 4.08 2qkbB1 PRO 166 HD3 0.08 0.07 0.20 -0.04 3.65 3.95 2qkbB1 GLY 167 H 0.15 0.04 0.20 -0.55 8.43 8.27 2qkbB1 GLY 167 HA2 0.09 0.01 0.35 -0.51 4.01 3.95 2qkbB1 GLY 167 HA3 0.06 0.01 0.39 -0.51 4.01 3.96 2qkbB1 HIS 168 H 0.19 0.13 0.07 -0.55 8.41 8.25 2qkbB1 HIS 168 HA -0.01 0.25 0.77 -0.75 4.63 4.89 2qkbB1 HIS 168 HB2 0.01 0.15 -0.18 -0.04 3.26 3.21 2qkbB1 HIS 168 HB3 0.09 -0.20 0.11 -0.04 3.20 3.15 2qkbB1 HIS 168 HD2 0.01 0.11 -0.10 -0.04 6.97 6.95 2qkbB1 HIS 168 HE1 -0.57 0.07 -0.05 -0.04 7.75 7.15 2qkbB1 PRO 169 HA 0.04 0.09 0.40 -0.51 4.44 4.46 2qkbB1 PRO 169 HB2 -0.05 0.05 0.00 -0.04 2.28 2.24 2qkbB1 PRO 169 HB3 -0.06 0.01 0.10 -0.04 2.02 2.03 2qkbB1 PRO 169 HG2 -0.26 0.04 0.01 -0.04 2.03 1.78 2qkbB1 PRO 169 HG3 -0.24 0.06 0.06 -0.04 2.03 1.87 2qkbB1 PRO 169 HD2 -0.95 0.11 0.24 -0.04 3.68 3.04 2qkbB1 PRO 169 HD3 -0.22 0.22 0.20 -0.04 3.65 3.81 2qkbB1 LEU 170 H 0.64 0.02 -0.42 -0.55 8.37 8.06 2qkbB1 LEU 170 HA 0.06 0.25 0.86 -0.75 4.35 4.77 2qkbB1 LEU 170 HB2 -0.46 -0.04 -0.02 -0.04 1.64 1.08 2qkbB1 LEU 170 HB3 -0.24 -0.00 -0.00 -0.04 1.64 1.35 2qkbB1 LEU 170 HG -0.12 -0.01 -0.01 -0.04 1.64 1.46 2qkbB1 LEU 170 HD13 -0.04 -0.00 -0.17 -0.04 0.93 0.68 2qkbB1 LEU 170 HD23 -0.35 0.01 -0.09 -0.04 0.89 0.42 2qkbB1 ASN 171 H 0.25 0.32 -0.13 -0.55 8.53 8.42 2qkbB1 ASN 171 HA 0.33 0.18 0.62 -0.75 4.76 5.14 2qkbB1 ASN 171 HB2 0.21 0.10 0.23 -0.04 2.88 3.38 2qkbB1 ASN 171 HB3 0.26 -0.02 0.06 -0.04 2.79 3.06 2qkbB1 ASN 171 HD21 0.08 0.54 0.23 -0.04 7.03 7.84 2qkbB1 ASN 171 HD22 0.26 -0.04 0.17 -0.04 7.74 8.09 2qkbB1 VAL 172 H 0.18 0.44 0.45 -0.55 8.24 8.76 2qkbB1 VAL 172 HA 0.11 0.17 0.91 -0.75 4.13 4.56 2qkbB1 VAL 172 HB 0.09 -0.01 -0.10 -0.04 2.12 2.05 2qkbB1 VAL 172 HG13 0.10 0.04 -0.27 -0.04 0.97 0.81 2qkbB1 VAL 172 HG23 0.14 0.01 -0.01 -0.04 0.95 1.04 2qkbB1 GLY 173 H 0.07 0.30 0.18 -0.55 8.43 8.43 2qkbB1 GLY 173 HA2 0.06 0.27 0.97 -0.51 4.01 4.80 2qkbB1 GLY 173 HA3 0.05 0.06 0.40 -0.51 4.01 4.02 2qkbB1 ILE 174 H 0.05 0.74 0.38 -0.55 8.25 8.87 2qkbB1 ILE 174 HA 0.04 0.19 0.87 -0.75 4.18 4.53 2qkbB1 ILE 174 HB 0.04 -0.02 0.12 -0.04 1.89 1.99 2qkbB1 ILE 174 HG12 0.06 -0.02 -0.12 -0.04 1.49 1.37 2qkbB1 ILE 174 HG13 0.05 0.04 -0.44 -0.04 1.21 0.82 2qkbB1 ILE 174 HG23 0.06 -0.01 -0.31 -0.04 0.93 0.63 2qkbB1 ILE 174 HD13 0.06 -0.00 -0.10 -0.04 0.88 0.79 2qkbB1 ARG 175 H 0.03 0.13 0.13 -0.55 8.46 8.19 2qkbB1 ARG 175 HA 0.02 0.24 0.65 -0.75 4.34 4.49 2qkbB1 ARG 175 HB2 0.01 0.01 -0.06 -0.04 1.90 1.82 2qkbB1 ARG 175 HB3 0.01 0.02 -0.01 -0.04 1.80 1.78 2qkbB1 ARG 175 HG2 0.00 -0.22 -0.15 -0.04 1.67 1.26 2qkbB1 ARG 175 HG3 0.00 0.09 -0.31 -0.04 1.67 1.41 2qkbB1 ARG 175 HD2 0.01 0.26 0.24 -0.04 3.22 3.70 2qkbB1 ARG 175 HD3 0.01 -0.00 -0.10 -0.04 3.22 3.09 2qkbB1 LEU 176 H 0.01 0.59 0.22 -0.55 8.37 8.64 2qkbB1 LEU 176 HA 0.00 0.09 0.47 -0.75 4.35 4.15 2qkbB1 LEU 176 HB2 0.02 -0.07 -0.17 -0.04 1.64 1.38 2qkbB1 LEU 176 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 2qkbB1 LEU 176 HG -0.06 0.20 -0.60 -0.04 1.64 1.13 2qkbB1 LEU 176 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 2qkbB1 LEU 176 HD23 -0.01 -0.07 -0.18 -0.04 0.89 0.59 2qkbB1 PRO 177 HA -0.03 0.02 0.52 -0.51 4.44 4.44 2qkbB1 PRO 177 HB2 -0.07 -0.05 0.02 -0.04 2.28 2.14 2qkbB1 PRO 177 HB3 -0.03 -0.03 0.07 -0.04 2.02 1.99 2qkbB1 PRO 177 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 2qkbB1 PRO 177 HG3 -0.01 0.10 0.01 -0.04 2.03 2.09 2qkbB1 PRO 177 HD2 -0.06 -0.02 0.20 -0.04 3.68 3.76 2qkbB1 PRO 177 HD3 -0.00 0.58 0.47 -0.04 3.65 4.66 2qkbB1 GLY 178 H -0.04 0.07 0.13 -0.55 8.43 8.05 2qkbB1 GLY 178 HA2 -0.04 -0.02 0.30 -0.51 4.01 3.74 2qkbB1 GLY 178 HA3 -0.07 0.08 0.50 -0.51 4.01 4.02 2qkbB1 ARG 179 H -0.04 0.05 0.10 -0.55 8.46 8.03 2qkbB1 ARG 179 HA -0.02 0.02 0.37 -0.75 4.34 3.96 2qkbB1 ARG 179 HB2 -0.02 0.00 0.11 -0.04 1.90 1.95 2qkbB1 ARG 179 HB3 -0.03 -0.05 0.11 -0.04 1.80 1.80 2qkbB1 ARG 179 HG2 -0.02 0.02 -0.41 -0.04 1.67 1.22 2qkbB1 ARG 179 HG3 -0.02 0.05 -0.05 -0.04 1.67 1.62 2qkbB1 ARG 179 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 2qkbB1 ARG 179 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2qkbB1 GLN 180 H -0.01 0.14 0.14 -0.55 8.47 8.19 2qkbB1 GLN 180 HA -0.01 0.12 0.62 -0.75 4.36 4.33 2qkbB1 GLN 180 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.16 2qkbB1 GLN 180 HB3 -0.00 -0.11 -0.24 -0.04 2.02 1.63 2qkbB1 GLN 180 HG2 -0.01 -0.09 0.13 -0.04 2.40 2.39 2qkbB1 GLN 180 HG3 -0.01 0.29 0.15 -0.04 2.39 2.79 2qkbB1 GLN 180 HE21 -0.02 0.45 -0.25 -0.04 6.97 7.11 2qkbB1 GLN 180 HE22 -0.03 0.47 -0.41 -0.04 7.69 7.68 2qkbB1 THR 181 H 0.00 0.29 0.19 -0.55 8.28 8.21 2qkbB1 THR 181 HA -0.01 0.27 0.60 -0.75 4.39 4.50 2qkbB1 THR 181 HB -0.02 -0.11 0.14 -0.04 4.32 4.28 2qkbB1 THR 181 HG23 -0.01 0.06 -0.23 -0.04 1.22 1.00 2qkbB1 ASN 182 H -0.01 0.20 0.13 -0.55 8.53 8.30 2qkbB1 ASN 182 HA 0.02 0.18 0.46 -0.75 4.76 4.67 2qkbB1 ASN 182 HB2 0.02 0.05 0.02 -0.04 2.88 2.92 2qkbB1 ASN 182 HB3 0.00 0.10 0.08 -0.04 2.79 2.93 2qkbB1 ASN 182 HD21 -0.05 0.03 0.01 -0.04 7.03 6.99 2qkbB1 ASN 182 HD22 -0.00 0.05 -0.01 -0.04 7.74 7.74 2qkbB1 GLN 183 H -0.05 0.12 -0.01 -0.55 8.47 7.99 2qkbB1 GLN 183 HA 0.05 0.09 0.33 -0.75 4.36 4.08 2qkbB1 GLN 183 HB2 -0.06 0.01 0.00 -0.04 2.15 2.06 2qkbB1 GLN 183 HB3 -0.07 0.03 -0.02 -0.04 2.02 1.92 2qkbB1 GLN 183 HG2 -0.20 -0.06 0.08 -0.04 2.40 2.18 2qkbB1 GLN 183 HG3 -0.55 0.05 0.01 -0.04 2.39 1.86 2qkbB1 GLN 183 HE21 -0.43 0.06 0.00 -0.04 6.97 6.56 2qkbB1 GLN 183 HE22 -0.97 0.01 -0.00 -0.04 7.69 6.69 2qkbB1 ARG 184 H 0.03 0.06 -0.35 -0.55 8.46 7.65 2qkbB1 ARG 184 HA 0.14 0.05 0.38 -0.75 4.34 4.15 2qkbB1 ARG 184 HB2 0.03 -0.00 0.04 -0.04 1.90 1.92 2qkbB1 ARG 184 HB3 0.04 0.15 -0.05 -0.04 1.80 1.90 2qkbB1 ARG 184 HG2 0.08 -0.08 -0.02 -0.04 1.67 1.61 2qkbB1 ARG 184 HG3 0.03 -0.09 -0.05 -0.04 1.67 1.52 2qkbB1 ARG 184 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.09 2qkbB1 ARG 184 HD3 -0.02 0.40 0.00 -0.04 3.22 3.55 2qkbB1 ALA 185 H 0.06 0.29 -0.32 -0.55 8.40 7.88 2qkbB1 ALA 185 HA 0.10 0.12 0.39 -0.75 4.34 4.20 2qkbB1 ALA 185 HB3 0.05 0.08 0.17 -0.04 1.41 1.67 2qkbB1 GLU 186 H 0.09 0.55 -0.06 -0.55 8.60 8.63 2qkbB1 GLU 186 HA 0.11 0.01 0.30 -0.75 4.29 3.96 2qkbB1 GLU 186 HB2 0.16 0.05 0.07 -0.04 2.09 2.33 2qkbB1 GLU 186 HB3 0.16 -0.06 -0.00 -0.04 1.99 2.04 2qkbB1 GLU 186 HG2 0.09 0.28 0.05 -0.04 2.34 2.72 2qkbB1 GLU 186 HG3 0.13 -0.05 -0.04 -0.04 2.34 2.33 2qkbB1 ILE 187 H 0.10 0.51 -0.26 -0.55 8.25 8.05 2qkbB1 ILE 187 HA 0.03 0.02 0.44 -0.75 4.18 3.91 2qkbB1 ILE 187 HB -0.06 0.09 0.13 -0.04 1.89 2.01 2qkbB1 ILE 187 HG12 -0.16 -0.04 -0.03 -0.04 1.49 1.22 2qkbB1 ILE 187 HG13 0.11 0.09 0.03 -0.04 1.21 1.39 2qkbB1 ILE 187 HG23 -0.39 -0.02 -0.18 -0.04 0.93 0.30 2qkbB1 ILE 187 HD13 -0.45 -0.04 -0.14 -0.04 0.88 0.21 2qkbB1 HIS 188 H 0.16 0.69 -0.04 -0.55 8.41 8.67 2qkbB1 HIS 188 HA 0.05 0.01 0.45 -0.75 4.63 4.39 2qkbB1 HIS 188 HB2 0.03 0.14 0.10 -0.04 3.26 3.49 2qkbB1 HIS 188 HB3 0.04 0.00 0.04 -0.04 3.20 3.24 2qkbB1 HIS 188 HD2 -0.00 0.25 0.13 -0.04 6.97 7.31 2qkbB1 HIS 188 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2qkbB1 ALA 189 H 0.11 0.41 -0.48 -0.55 8.40 7.89 2qkbB1 ALA 189 HA 0.09 0.05 0.46 -0.75 4.34 4.20 2qkbB1 ALA 189 HB3 0.09 0.05 0.07 -0.04 1.41 1.58 2qkbB1 ALA 190 H 0.11 0.36 -0.20 -0.55 8.40 8.12 2qkbB1 ALA 190 HA 0.07 0.02 0.33 -0.75 4.34 4.01 2qkbB1 ALA 190 HB3 0.36 0.03 0.05 -0.04 1.41 1.81 2qkbB1 CYS 191 H 0.05 0.44 -0.15 -0.55 8.50 8.30 2qkbB1 CYS 191 HA 0.09 0.05 0.31 -0.75 4.58 4.27 2qkbB1 CYS 191 HB2 -0.01 0.00 0.16 -0.04 2.97 3.09 2qkbB1 CYS 191 HB3 0.05 0.01 -0.07 -0.04 2.97 2.92 2qkbB1 LYS 192 H 0.09 0.62 -0.28 -0.55 8.42 8.30 2qkbB1 LYS 192 HA 0.10 -0.03 0.31 -0.75 4.32 3.94 2qkbB1 LYS 192 HB2 0.10 0.03 0.09 -0.04 1.87 2.05 2qkbB1 LYS 192 HB3 0.09 0.12 0.12 -0.04 1.79 2.09 2qkbB1 LYS 192 HG2 0.10 -0.02 -0.10 -0.04 1.46 1.41 2qkbB1 LYS 192 HG3 0.13 0.01 -0.28 -0.04 1.46 1.28 2qkbB1 LYS 192 HD2 0.11 -0.07 0.07 -0.04 1.69 1.76 2qkbB1 LYS 192 HD3 0.09 -0.01 -0.00 -0.04 1.68 1.72 2qkbB1 LYS 192 HE2 0.09 0.00 -0.08 -0.04 2.99 2.97 2qkbB1 LYS 192 HE3 0.11 0.03 -0.06 -0.04 2.99 3.03 2qkbB1 ALA 193 H 0.06 0.53 -0.22 -0.55 8.40 8.23 2qkbB1 ALA 193 HA 0.21 0.00 0.36 -0.75 4.34 4.15 2qkbB1 ALA 193 HB3 -0.14 0.01 0.00 -0.04 1.41 1.24 2qkbB1 ILE 194 H 0.07 0.55 -0.25 -0.55 8.25 8.07 2qkbB1 ILE 194 HA 0.09 0.02 0.36 -0.75 4.18 3.89 2qkbB1 ILE 194 HB 0.08 0.08 0.06 -0.04 1.89 2.07 2qkbB1 ILE 194 HG12 -0.03 -0.01 -0.13 -0.04 1.49 1.27 2qkbB1 ILE 194 HG13 -0.01 0.02 -0.06 -0.04 1.21 1.11 2qkbB1 ILE 194 HG23 0.07 -0.00 -0.19 -0.04 0.93 0.77 2qkbB1 ILE 194 HD13 0.13 -0.03 -0.19 -0.04 0.88 0.76 2qkbB1 GLU 195 H 0.10 0.46 -0.17 -0.55 8.60 8.45 2qkbB1 GLU 195 HA 0.07 0.05 0.46 -0.75 4.29 4.10 2qkbB1 GLU 195 HB2 0.09 0.15 0.15 -0.04 2.09 2.44 2qkbB1 GLU 195 HB3 0.06 -0.07 -0.01 -0.04 1.99 1.94 2qkbB1 GLU 195 HG2 0.06 -0.04 0.01 -0.04 2.34 2.33 2qkbB1 GLU 195 HG3 0.08 0.11 0.01 -0.04 2.34 2.49 2qkbB1 GLN 196 H 0.16 0.52 -0.15 -0.55 8.47 8.46 2qkbB1 GLN 196 HA 0.03 -0.01 0.36 -0.75 4.36 3.98 2qkbB1 GLN 196 HB2 0.54 0.15 0.11 -0.04 2.15 2.91 2qkbB1 GLN 196 HB3 -0.03 -0.08 -0.01 -0.04 2.02 1.87 2qkbB1 GLN 196 HG2 0.10 -0.07 0.01 -0.04 2.40 2.40 2qkbB1 GLN 196 HG3 0.18 0.21 0.06 -0.04 2.39 2.81 2qkbB1 GLN 196 HE21 0.21 0.34 0.07 -0.04 6.97 7.55 2qkbB1 GLN 196 HE22 0.11 -0.08 -0.00 -0.04 7.69 7.68 2qkbB1 ALA 197 H 0.24 0.52 -0.22 -0.55 8.40 8.39 2qkbB1 ALA 197 HA 0.02 -0.01 0.32 -0.75 4.34 3.92 2qkbB1 ALA 197 HB3 0.20 0.04 -0.00 -0.04 1.41 1.61 2qkbB1 LYS 198 H 0.05 0.47 -0.30 -0.55 8.42 8.09 2qkbB1 LYS 198 HA 0.01 0.06 0.45 -0.75 4.32 4.08 2qkbB1 LYS 198 HB2 0.03 0.16 0.21 -0.04 1.87 2.23 2qkbB1 LYS 198 HB3 0.02 -0.11 0.05 -0.04 1.79 1.71 2qkbB1 LYS 198 HG2 0.02 -0.02 0.06 -0.04 1.46 1.47 2qkbB1 LYS 198 HG3 0.04 0.08 0.06 -0.04 1.46 1.60 2qkbB1 LYS 198 HD2 0.04 -0.05 0.02 -0.04 1.69 1.66 2qkbB1 LYS 198 HD3 0.03 -0.12 0.03 -0.04 1.68 1.59 2qkbB1 LYS 198 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 2qkbB1 LYS 198 HE3 0.05 0.12 0.05 -0.04 2.99 3.17 2qkbB1 THR 199 H -0.01 0.40 -0.30 -0.55 8.28 7.82 2qkbB1 THR 199 HA -0.02 -0.02 0.43 -0.75 4.39 4.03 2qkbB1 THR 199 HB -0.03 0.10 0.19 -0.04 4.32 4.54 2qkbB1 THR 199 HG23 -0.09 -0.02 -0.16 -0.04 1.22 0.91 2qkbB1 GLN 200 H -0.08 0.37 -0.48 -0.55 8.47 7.73 2qkbB1 GLN 200 HA -0.08 0.09 0.73 -0.75 4.36 4.35 2qkbB1 GLN 200 HB2 -0.16 0.12 0.10 -0.04 2.15 2.16 2qkbB1 GLN 200 HB3 -0.11 -0.06 0.14 -0.04 2.02 1.94 2qkbB1 GLN 200 HG2 -0.17 -0.06 -0.03 -0.04 2.40 2.10 2qkbB1 GLN 200 HG3 -0.24 0.05 -0.11 -0.04 2.39 2.05 2qkbB1 GLN 200 HE21 -0.11 -0.02 -0.03 -0.04 6.97 6.77 2qkbB1 GLN 200 HE22 -0.15 -0.02 -0.01 -0.04 7.69 7.47 2qkbB1 ASN 201 H -0.03 0.43 -0.45 -0.55 8.53 7.93 2qkbB1 ASN 201 HA -0.02 0.07 0.30 -0.75 4.76 4.36 2qkbB1 ASN 201 HB2 -0.02 -0.03 -0.05 -0.04 2.88 2.73 2qkbB1 ASN 201 HB3 -0.02 0.10 0.12 -0.04 2.79 2.94 2qkbB1 ASN 201 HD21 -0.02 -0.07 0.05 -0.04 7.03 6.95 2qkbB1 ASN 201 HD22 -0.02 0.01 0.10 -0.04 7.74 7.78 2qkbB1 ILE 202 H -0.01 0.51 -0.10 -0.55 8.25 8.10 2qkbB1 ILE 202 HA -0.01 0.10 0.81 -0.75 4.18 4.32 2qkbB1 ILE 202 HB 0.04 -0.01 0.02 -0.04 1.89 1.89 2qkbB1 ILE 202 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.41 2qkbB1 ILE 202 HG13 -0.04 0.04 -0.17 -0.04 1.21 1.00 2qkbB1 ILE 202 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.71 2qkbB1 ILE 202 HD13 0.03 -0.03 -0.00 -0.04 0.88 0.84 2qkbB1 ASN 203 H -0.05 0.02 0.17 -0.55 8.53 8.12 2qkbB1 ASN 203 HA -0.02 0.31 0.92 -0.75 4.76 5.22 2qkbB1 ASN 203 HB2 -0.03 0.16 0.27 -0.04 2.88 3.23 2qkbB1 ASN 203 HB3 -0.02 0.01 -0.08 -0.04 2.79 2.65 2qkbB1 ASN 203 HD21 -0.05 -0.06 -0.01 -0.04 7.03 6.87 2qkbB1 ASN 203 HD22 -0.03 0.05 -0.10 -0.04 7.74 7.62 2qkbB1 LYS 204 H -0.11 -0.00 0.13 -0.55 8.42 7.88 2qkbB1 LYS 204 HA -0.26 0.45 1.02 -0.75 4.32 4.78 2qkbB1 LYS 204 HB2 -0.42 0.01 0.10 -0.04 1.87 1.52 2qkbB1 LYS 204 HB3 -1.56 -0.09 0.04 -0.04 1.79 0.14 2qkbB1 LYS 204 HG2 -0.58 0.10 0.04 -0.04 1.46 0.99 2qkbB1 LYS 204 HG3 -0.31 -0.02 -0.16 -0.04 1.46 0.93 2qkbB1 LYS 204 HD2 -0.29 -0.01 -0.03 -0.04 1.69 1.32 2qkbB1 LYS 204 HD3 -0.62 -0.09 -0.06 -0.04 1.68 0.87 2qkbB1 LYS 204 HE2 -0.65 0.06 -0.01 -0.04 2.99 2.35 2qkbB1 LYS 204 HE3 -0.21 -0.00 -0.01 -0.04 2.99 2.72 2qkbB1 LEU 205 H 0.08 0.81 0.21 -0.55 8.37 8.92 2qkbB1 LEU 205 HA 0.07 0.22 1.03 -0.75 4.35 4.92 2qkbB1 LEU 205 HB2 0.00 0.01 -0.25 -0.04 1.64 1.35 2qkbB1 LEU 205 HB3 -0.09 -0.02 -0.07 -0.04 1.64 1.42 2qkbB1 LEU 205 HG -0.22 0.01 -0.32 -0.04 1.64 1.07 2qkbB1 LEU 205 HD13 0.03 0.05 -0.10 -0.04 0.93 0.87 2qkbB1 LEU 205 HD23 -0.13 -0.02 -0.23 -0.04 0.89 0.48 2qkbB1 VAL 206 H -0.08 0.75 0.25 -0.55 8.24 8.61 2qkbB1 VAL 206 HA -0.33 0.10 0.91 -0.75 4.13 4.06 2qkbB1 VAL 206 HB -0.18 -0.01 -0.00 -0.04 2.12 1.89 2qkbB1 VAL 206 HG13 -0.55 -0.02 -0.19 -0.04 0.97 0.17 2qkbB1 VAL 206 HG23 -0.27 -0.02 -0.15 -0.04 0.95 0.47 2qkbB1 LEU 207 H -0.54 0.90 0.31 -0.55 8.37 8.49 2qkbB1 LEU 207 HA -0.43 0.25 1.03 -0.75 4.35 4.45 2qkbB1 LEU 207 HB2 -0.80 0.02 -0.18 -0.04 1.64 0.64 2qkbB1 LEU 207 HB3 -1.05 -0.08 0.03 -0.04 1.64 0.51 2qkbB1 LEU 207 HG -0.39 0.05 -0.10 -0.04 1.64 1.16 2qkbB1 LEU 207 HD13 -0.83 -0.01 -0.13 -0.04 0.93 -0.08 2qkbB1 LEU 207 HD23 -0.09 -0.02 -0.39 -0.04 0.89 0.35 2qkbB1 TYR 208 H -0.25 0.79 0.42 -0.55 8.29 8.70 2qkbB1 TYR 208 HA -0.09 0.17 0.91 -0.75 4.56 4.79 2qkbB1 TYR 208 HB2 -0.72 0.05 0.18 -0.04 3.06 2.53 2qkbB1 TYR 208 HB3 -0.01 -0.08 -0.01 -0.04 2.98 2.83 2qkbB1 TYR 208 HD2 -0.40 0.07 -0.12 -0.04 7.15 6.66 2qkbB1 TYR 208 HE2 -0.17 0.02 -0.11 -0.04 6.85 6.54 2qkbB1 THR 209 H 0.15 0.36 0.31 -0.55 8.28 8.55 2qkbB1 THR 209 HA 0.15 0.31 0.77 -0.75 4.39 4.88 2qkbB1 THR 209 HB 0.15 0.14 -0.02 -0.04 4.32 4.56 2qkbB1 THR 209 HG23 0.30 0.02 -0.11 -0.04 1.22 1.38 2qkbB1 ASN 210 H 0.12 0.21 0.24 -0.55 8.53 8.56 2qkbB1 ASN 210 HA -0.12 0.25 1.00 -0.75 4.76 5.14 2qkbB1 ASN 210 HB2 0.05 -0.00 0.22 -0.04 2.88 3.10 2qkbB1 ASN 210 HB3 -0.02 0.18 0.17 -0.04 2.79 3.08 2qkbB1 ASN 210 HD21 0.06 -0.02 0.07 -0.04 7.03 7.11 2qkbB1 ASN 210 HD22 0.05 0.10 0.06 -0.04 7.74 7.91 2qkbB1 SER 211 H 0.20 0.05 -0.20 -0.55 8.46 7.96 2qkbB1 SER 211 HA 0.19 0.26 0.60 -0.75 4.49 4.80 2qkbB1 SER 211 HB2 0.17 0.03 0.02 -0.04 3.95 4.12 2qkbB1 SER 211 HB3 0.19 0.05 0.05 -0.04 3.93 4.18 2qkbB1 PHE 213 HA 0.16 0.00 0.30 -0.75 4.62 4.33 2qkbB1 PHE 213 HB2 0.19 0.06 0.08 -0.04 3.15 3.44 2qkbB1 PHE 213 HB3 0.16 -0.05 -0.06 -0.04 3.06 3.07 2qkbB1 PHE 213 HD2 0.33 0.03 -0.09 -0.04 7.28 7.51 2qkbB1 PHE 213 HE2 0.26 0.02 -0.07 -0.04 7.38 7.55 2qkbB1 PHE 213 HZ 0.40 -0.07 -0.05 -0.04 7.32 7.56 2qkbB1 THR 214 H 0.23 0.24 -0.96 -0.55 8.28 7.24 2qkbB1 THR 214 HA 0.18 -0.01 0.36 -0.75 4.39 4.16 2qkbB1 THR 214 HB 0.12 0.19 0.10 -0.04 4.32 4.69 2qkbB1 THR 214 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.02 2qkbB1 ILE 215 H -0.07 0.56 0.16 -0.55 8.25 8.35 2qkbB1 ILE 215 HA -0.61 0.09 0.33 -0.75 4.18 3.23 2qkbB1 ILE 215 HB -0.13 -0.03 -0.10 -0.04 1.89 1.59 2qkbB1 ILE 215 HG12 0.29 -0.00 -0.04 -0.04 1.49 1.69 2qkbB1 ILE 215 HG13 0.15 0.03 0.01 -0.04 1.21 1.35 2qkbB1 ILE 215 HG23 -0.15 0.02 -0.19 -0.04 0.93 0.57 2qkbB1 ILE 215 HD13 0.22 0.02 -0.18 -0.04 0.88 0.89 2qkbB1 ASN 216 H -0.48 0.13 -0.40 -0.55 8.53 7.24 2qkbB1 ASN 216 HA -0.86 0.11 0.38 -0.75 4.76 3.64 2qkbB1 ASN 216 HB2 -1.21 0.04 0.05 -0.04 2.88 1.72 2qkbB1 ASN 216 HB3 -3.00 -0.03 -0.05 -0.04 2.79 -0.33 2qkbB1 ASN 216 HD21 -0.21 0.03 -0.05 -0.04 7.03 6.76 2qkbB1 ASN 216 HD22 -0.24 -0.01 -0.02 -0.04 7.74 7.42 2qkbB1 GLY 217 H -0.70 0.61 -0.11 -0.55 8.43 7.69 2qkbB1 GLY 217 HA2 -0.64 -0.09 0.48 -0.51 4.01 3.26 2qkbB1 GLY 217 HA3 -1.23 0.07 0.33 -0.51 4.01 2.67 2qkbB1 ILE 218 H -0.52 0.64 -0.07 -0.55 8.25 7.75 2qkbB1 ILE 218 HA -0.31 0.05 0.47 -0.75 4.18 3.63 2qkbB1 ILE 218 HB -0.29 -0.06 0.05 -0.04 1.89 1.55 2qkbB1 ILE 218 HG12 -0.09 0.04 -0.11 -0.04 1.49 1.29 2qkbB1 ILE 218 HG13 -0.20 0.05 -0.05 -0.04 1.21 0.97 2qkbB1 ILE 218 HG23 -1.55 0.04 -0.09 -0.04 0.93 -0.70 2qkbB1 ILE 218 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 2qkbB1 THR 219 H -0.61 0.49 -0.06 -0.55 8.28 7.55 2qkbB1 THR 219 HA -0.29 0.22 0.76 -0.75 4.39 4.32 2qkbB1 THR 219 HB -0.21 -0.02 0.13 -0.04 4.32 4.17 2qkbB1 THR 219 HG23 -0.49 0.02 0.03 -0.04 1.22 0.75 2qkbB1 ASN 220 H -0.59 0.18 -0.17 -0.55 8.53 7.41 2qkbB1 ASN 220 HA -0.31 0.08 0.27 -0.75 4.76 4.04 2qkbB1 ASN 220 HB2 -0.23 -0.04 0.19 -0.04 2.88 2.76 2qkbB1 ASN 220 HB3 -0.30 0.14 -0.48 -0.04 2.79 2.11 2qkbB1 ASN 220 HD21 -0.55 -0.07 -0.05 -0.04 7.03 6.32 2qkbB1 ASN 220 HD22 -0.43 0.02 -0.13 -0.04 7.74 7.16 2qkbB1 TRP 221 H -0.67 0.39 0.30 -0.55 7.97 7.45 2qkbB1 TRP 221 HA -0.76 0.18 0.81 -0.75 4.62 4.09 2qkbB1 TRP 221 HB2 -1.40 -0.00 0.15 -0.04 3.23 1.93 2qkbB1 TRP 221 HB3 -2.19 -0.07 0.01 -0.04 3.23 0.94 2qkbB1 TRP 221 HD1 -0.38 0.07 -0.14 -0.04 7.22 6.74 2qkbB1 TRP 221 HE1 -0.14 0.02 -0.06 -0.04 10.20 9.98 2qkbB1 TRP 221 HE3 -0.26 -0.03 -0.08 -0.04 7.59 7.17 2qkbB1 TRP 221 HZ2 -0.03 0.03 -0.03 -0.04 7.44 7.37 2qkbB1 TRP 221 HZ3 -0.14 -0.01 0.01 -0.04 7.13 6.95 2qkbB1 TRP 221 HH2 0.10 0.01 -0.00 -0.04 7.19 7.27 2qkbB1 VAL 222 H -0.67 0.59 0.17 -0.55 8.24 7.78 2qkbB1 VAL 222 HA -0.69 -0.05 0.38 -0.75 4.13 3.01 2qkbB1 VAL 222 HB -0.12 0.00 -0.01 -0.04 2.12 1.96 2qkbB1 VAL 222 HG13 -0.08 0.04 -0.03 -0.04 0.97 0.86 2qkbB1 VAL 222 HG23 -0.24 0.07 -0.03 -0.04 0.95 0.71 2qkbB1 GLN 223 H -0.38 0.14 -0.66 -0.55 8.47 7.03 2qkbB1 GLN 223 HA -0.19 0.10 0.32 -0.75 4.36 3.84 2qkbB1 GLN 223 HB2 -0.22 0.10 0.01 -0.04 2.15 2.00 2qkbB1 GLN 223 HB3 -0.15 0.01 -0.06 -0.04 2.02 1.78 2qkbB1 GLN 223 HG2 -0.12 0.01 -0.03 -0.04 2.40 2.22 2qkbB1 GLN 223 HG3 -0.19 -0.03 -0.11 -0.04 2.39 2.01 2qkbB1 GLN 223 HE21 -0.14 0.03 0.08 -0.04 6.97 6.90 2qkbB1 GLN 223 HE22 -0.19 -0.00 -0.11 -0.04 7.69 7.35 2qkbB1 GLY 224 H -0.39 0.25 -0.16 -0.55 8.43 7.58 2qkbB1 GLY 224 HA2 -0.16 0.09 0.45 -0.51 4.01 3.88 2qkbB1 GLY 224 HA3 -0.24 0.07 0.30 -0.51 4.01 3.63 2qkbB1 TRP 225 H -0.68 0.45 -0.07 -0.55 7.97 7.12 2qkbB1 TRP 225 HA -0.43 0.01 0.44 -0.75 4.62 3.88 2qkbB1 TRP 225 HB2 -1.50 0.09 0.05 -0.04 3.23 1.82 2qkbB1 TRP 225 HB3 -1.44 -0.08 0.01 -0.04 3.23 1.68 2qkbB1 TRP 225 HD1 -0.24 0.07 -0.11 -0.04 7.22 6.90 2qkbB1 TRP 225 HE1 -0.28 -0.02 -0.06 -0.04 10.20 9.80 2qkbB1 TRP 225 HE3 -0.36 0.05 -0.11 -0.04 7.59 7.13 2qkbB1 TRP 225 HZ2 -0.47 -0.01 -0.06 -0.04 7.44 6.85 2qkbB1 TRP 225 HZ3 -0.58 -0.00 -0.10 -0.04 7.13 6.40 2qkbB1 TRP 225 HH2 -0.02 -0.01 -0.06 -0.04 7.19 7.06 2qkbB1 LYS 226 H -0.45 0.55 -0.24 -0.55 8.42 7.73 2qkbB1 LYS 226 HA -0.16 0.03 0.49 -0.75 4.32 3.93 2qkbB1 LYS 226 HB2 -0.11 0.18 0.06 -0.04 1.87 1.96 2qkbB1 LYS 226 HB3 0.04 -0.02 0.08 -0.04 1.79 1.85 2qkbB1 LYS 226 HG2 0.37 -0.06 -0.00 -0.04 1.46 1.73 2qkbB1 LYS 226 HG3 -0.21 0.03 0.04 -0.04 1.46 1.27 2qkbB1 LYS 226 HD2 0.12 -0.02 -0.02 -0.04 1.69 1.74 2qkbB1 LYS 226 HD3 0.19 -0.04 -0.05 -0.04 1.68 1.74 2qkbB1 LYS 226 HE2 -0.08 0.01 -0.23 -0.04 2.99 2.65 2qkbB1 LYS 226 HE3 -0.06 0.05 -0.02 -0.04 2.99 2.93 2qkbB1 LYS 227 H -0.15 0.19 -0.67 -0.55 8.42 7.23 2qkbB1 LYS 227 HA -0.02 0.14 0.74 -0.75 4.32 4.42 2qkbB1 LYS 227 HB2 -0.08 0.11 0.19 -0.04 1.87 2.04 2qkbB1 LYS 227 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 2qkbB1 LYS 227 HG2 -0.08 0.10 0.00 -0.04 1.46 1.43 2qkbB1 LYS 227 HG3 -0.08 -0.05 -0.00 -0.04 1.46 1.28 2qkbB1 LYS 227 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 2qkbB1 LYS 227 HD3 -0.03 0.00 0.00 -0.04 1.68 1.62 2qkbB1 LYS 227 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2qkbB1 LYS 227 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.90 2qkbB1 ASN 228 H -0.05 0.40 0.11 -0.55 8.53 8.45 2qkbB1 ASN 228 HA 0.01 0.24 0.91 -0.75 4.76 5.16 2qkbB1 ASN 228 HB2 0.02 -0.00 0.16 -0.04 2.88 3.02 2qkbB1 ASN 228 HB3 0.00 0.01 0.03 -0.04 2.79 2.79 2qkbB1 ASN 228 HD21 0.20 0.12 -0.06 -0.04 7.03 7.24 2qkbB1 ASN 228 HD22 0.04 -0.03 -0.05 -0.04 7.74 7.66 2qkbB1 GLY 229 H 0.06 0.22 -0.39 -0.55 8.43 7.77 2qkbB1 GLY 229 HA2 0.23 0.03 0.25 -0.51 4.01 4.00 2qkbB1 GLY 229 HA3 0.12 0.08 0.37 -0.51 4.01 4.06 2qkbB1 TRP 230 H -0.00 0.47 -0.04 -0.55 7.97 7.85 2qkbB1 TRP 230 HA -0.01 -0.09 0.31 -0.75 4.62 4.07 2qkbB1 TRP 230 HB2 -0.03 0.21 -0.09 -0.04 3.23 3.28 2qkbB1 TRP 230 HB3 -0.15 -0.16 0.19 -0.04 3.23 3.07 2qkbB1 TRP 230 HD1 0.06 -0.01 -0.21 -0.04 7.22 7.01 2qkbB1 TRP 230 HE1 0.09 0.04 -0.09 -0.04 10.20 10.21 2qkbB1 TRP 230 HE3 -0.22 -0.09 -0.04 -0.04 7.59 7.20 2qkbB1 TRP 230 HZ2 0.15 0.06 -0.09 -0.04 7.44 7.53 2qkbB1 TRP 230 HZ3 0.43 -0.09 -0.09 -0.04 7.13 7.34 2qkbB1 TRP 230 HH2 0.30 0.01 -0.16 -0.04 7.19 7.30 2qkbB1 LYS 231 H 0.04 0.14 -0.10 -0.55 8.42 7.94 2qkbB1 LYS 231 HA -0.04 0.31 0.91 -0.75 4.32 4.74 2qkbB1 LYS 231 HB2 0.03 0.09 -0.01 -0.04 1.87 1.94 2qkbB1 LYS 231 HB3 0.00 -0.00 -0.11 -0.04 1.79 1.64 2qkbB1 LYS 231 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.31 2qkbB1 LYS 231 HG3 0.00 0.00 -0.35 -0.04 1.46 1.08 2qkbB1 LYS 231 HD2 0.07 -0.09 -0.94 -0.04 1.69 0.69 2qkbB1 LYS 231 HD3 0.05 0.13 -0.13 -0.04 1.68 1.69 2qkbB1 LYS 231 HE2 0.03 -0.09 -0.15 -0.04 2.99 2.74 2qkbB1 LYS 231 HE3 0.05 0.04 -0.05 -0.04 2.99 2.99 2qkbB1 THR 232 H -0.08 1.09 0.21 -0.55 8.28 8.95 2qkbB1 THR 232 HA -0.08 0.06 0.41 -0.75 4.39 4.03 2qkbB1 THR 232 HB -0.10 0.23 -0.17 -0.04 4.32 4.24 2qkbB1 THR 232 HG23 -0.05 -0.25 -0.14 -0.04 1.22 0.74 2qkbB1 SER 233 H -0.06 0.14 0.13 -0.55 8.46 8.12 2qkbB1 SER 233 HA -0.02 0.19 0.45 -0.75 4.49 4.35 2qkbB1 SER 233 HB2 -0.04 0.06 0.12 -0.04 3.95 4.05 2qkbB1 SER 233 HB3 -0.08 0.00 0.13 -0.04 3.93 3.94 2qkbB1 ALA 234 H -0.04 -0.03 -0.35 -0.55 8.40 7.43 2qkbB1 ALA 234 HA -0.02 0.21 0.57 -0.75 4.34 4.34 2qkbB1 ALA 234 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 2qkbB1 GLY 235 H -0.02 0.43 -0.70 -0.55 8.43 7.59 2qkbB1 GLY 235 HA2 -0.01 0.09 0.23 -0.51 4.01 3.81 2qkbB1 GLY 235 HA3 -0.01 0.08 0.38 -0.51 4.01 3.94 2qkbB1 LYS 236 H -0.03 -0.14 -0.43 -0.55 8.42 7.27 2qkbB1 LYS 236 HA -0.02 0.30 0.90 -0.75 4.32 4.74 2qkbB1 LYS 236 HB2 -0.03 -0.09 -0.04 -0.04 1.87 1.67 2qkbB1 LYS 236 HB3 -0.04 0.07 0.02 -0.04 1.79 1.80 2qkbB1 LYS 236 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.39 2qkbB1 LYS 236 HG3 -0.02 -0.00 0.08 -0.04 1.46 1.47 2qkbB1 LYS 236 HD2 -0.02 0.12 -0.28 -0.04 1.69 1.48 2qkbB1 LYS 236 HD3 -0.02 0.05 -0.12 -0.04 1.68 1.55 2qkbB1 LYS 236 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2qkbB1 LYS 236 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2qkbB1 GLU 237 H -0.03 0.13 0.15 -0.55 8.60 8.29 2qkbB1 GLU 237 HA -0.04 0.40 0.75 -0.75 4.29 4.65 2qkbB1 GLU 237 HB2 -0.03 -0.08 0.09 -0.04 2.09 2.03 2qkbB1 GLU 237 HB3 -0.03 0.07 0.03 -0.04 1.99 2.02 2qkbB1 GLU 237 HG2 0.00 0.15 0.01 -0.04 2.34 2.46 2qkbB1 GLU 237 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.29 2qkbB1 VAL 238 H -0.10 0.66 0.19 -0.55 8.24 8.44 2qkbB1 VAL 238 HA -0.27 -0.04 0.41 -0.75 4.13 3.48 2qkbB1 VAL 238 HB -0.01 0.04 0.11 -0.04 2.12 2.23 2qkbB1 VAL 238 HG13 -0.55 -0.06 -0.20 -0.04 0.97 0.11 2qkbB1 VAL 238 HG23 -1.05 0.07 -0.34 -0.04 0.95 -0.41 2qkbB1 ILE 239 H -0.05 0.15 0.21 -0.55 8.25 8.01 2qkbB1 ILE 239 HA -0.03 0.16 0.34 -0.75 4.18 3.90 2qkbB1 ILE 239 HB 0.04 -0.09 0.10 -0.04 1.89 1.90 2qkbB1 ILE 239 HG12 -0.03 0.09 0.06 -0.04 1.49 1.57 2qkbB1 ILE 239 HG13 -0.03 -0.00 0.17 -0.04 1.21 1.31 2qkbB1 ILE 239 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 2qkbB1 ILE 239 HD13 -0.02 0.00 0.03 -0.04 0.88 0.86 2qkbB1 ASN 240 H 0.14 0.09 -0.14 -0.55 8.53 8.08 2qkbB1 ASN 240 HA 0.06 0.24 0.74 -0.75 4.76 5.04 2qkbB1 ASN 240 HB2 0.41 0.03 -0.01 -0.04 2.88 3.28 2qkbB1 ASN 240 HB3 0.04 -0.02 0.09 -0.04 2.79 2.87 2qkbB1 ASN 240 HD21 0.05 -0.05 -0.12 -0.04 7.03 6.87 2qkbB1 ASN 240 HD22 0.07 0.04 -0.09 -0.04 7.74 7.73 2qkbB1 LYS 241 H -0.00 0.46 -0.69 -0.55 8.42 7.64 2qkbB1 LYS 241 HA 0.07 -0.01 0.23 -0.75 4.32 3.85 2qkbB1 LYS 241 HB2 -0.20 0.17 0.09 -0.04 1.87 1.89 2qkbB1 LYS 241 HB3 -0.26 -0.00 0.04 -0.04 1.79 1.53 2qkbB1 LYS 241 HG2 -0.97 -0.03 -0.39 -0.04 1.46 0.02 2qkbB1 LYS 241 HG3 -2.48 -0.03 -0.04 -0.04 1.46 -1.13 2qkbB1 LYS 241 HD2 -0.59 0.07 -0.03 -0.04 1.69 1.10 2qkbB1 LYS 241 HD3 -0.49 -0.00 -0.08 -0.04 1.68 1.07 2qkbB1 LYS 241 HE2 -0.92 -0.02 -0.10 -0.04 2.99 1.90 2qkbB1 LYS 241 HE3 -2.80 -0.01 -0.09 -0.04 2.99 0.05 2qkbB1 GLU 242 H -0.10 0.19 -0.19 -0.55 8.60 7.95 2qkbB1 GLU 242 HA -0.12 0.09 0.34 -0.75 4.29 3.85 2qkbB1 GLU 242 HB2 -0.01 -0.06 0.03 -0.04 2.09 2.00 2qkbB1 GLU 242 HB3 -0.00 0.06 -0.10 -0.04 1.99 1.90 2qkbB1 GLU 242 HG2 -0.07 0.03 0.02 -0.04 2.34 2.28 2qkbB1 GLU 242 HG3 -0.07 0.01 0.03 -0.04 2.34 2.27 2qkbB1 ASP 243 H 0.01 0.16 -0.26 -0.55 8.40 7.77 2qkbB1 ASP 243 HA 0.04 0.10 0.39 -0.75 4.63 4.41 2qkbB1 ASP 243 HB2 -0.20 0.04 0.04 -0.04 2.71 2.55 2qkbB1 ASP 243 HB3 -0.14 0.01 0.01 -0.04 2.70 2.54 2qkbB1 PHE 244 H 0.15 0.49 -0.11 -0.55 8.34 8.32 2qkbB1 PHE 244 HA 0.12 0.07 0.47 -0.75 4.62 4.52 2qkbB1 PHE 244 HB2 0.51 0.05 0.00 -0.04 3.15 3.68 2qkbB1 PHE 244 HB3 0.46 0.02 -0.05 -0.04 3.06 3.45 2qkbB1 PHE 244 HD2 0.22 0.01 -0.13 -0.04 7.28 7.34 2qkbB1 PHE 244 HE2 -0.04 0.03 -0.01 -0.04 7.38 7.33 2qkbB1 PHE 244 HZ -0.58 0.07 -0.11 -0.04 7.32 6.65 2qkbB1 VAL 245 H 0.11 0.48 -0.27 -0.55 8.24 8.01 2qkbB1 VAL 245 HA 0.26 0.04 0.41 -0.75 4.13 4.09 2qkbB1 VAL 245 HB -0.08 0.09 0.14 -0.04 2.12 2.23 2qkbB1 VAL 245 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 2qkbB1 VAL 245 HG23 -0.20 -0.00 -0.03 -0.04 0.95 0.67 2qkbB1 ALA 246 H 0.06 0.39 -0.21 -0.55 8.40 8.09 2qkbB1 ALA 246 HA 0.06 0.06 0.42 -0.75 4.34 4.13 2qkbB1 ALA 246 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2qkbB1 LEU 247 H 0.05 0.46 -0.16 -0.55 8.37 8.17 2qkbB1 LEU 247 HA 0.07 0.05 0.35 -0.75 4.35 4.07 2qkbB1 LEU 247 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.63 2qkbB1 LEU 247 HB3 0.15 -0.01 0.13 -0.04 1.64 1.86 2qkbB1 LEU 247 HG 0.16 0.04 -0.21 -0.04 1.64 1.59 2qkbB1 LEU 247 HD13 0.27 0.00 -0.10 -0.04 0.93 1.06 2qkbB1 LEU 247 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 2qkbB1 GLU 248 H 0.19 0.65 -0.18 -0.55 8.60 8.71 2qkbB1 GLU 248 HA 0.13 0.02 0.30 -0.75 4.29 3.99 2qkbB1 GLU 248 HB2 0.19 -0.02 0.09 -0.04 2.09 2.32 2qkbB1 GLU 248 HB3 0.19 0.05 0.09 -0.04 1.99 2.27 2qkbB1 GLU 248 HG2 0.11 0.01 -0.20 -0.04 2.34 2.22 2qkbB1 GLU 248 HG3 0.08 0.01 0.02 -0.04 2.34 2.41 2qkbB1 ARG 249 H 0.11 0.48 -0.27 -0.55 8.46 8.22 2qkbB1 ARG 249 HA 0.08 -0.02 0.44 -0.75 4.34 4.08 2qkbB1 ARG 249 HB2 0.07 -0.07 0.10 -0.04 1.90 1.96 2qkbB1 ARG 249 HB3 0.08 0.15 0.21 -0.04 1.80 2.19 2qkbB1 ARG 249 HG2 0.06 0.05 -0.20 -0.04 1.67 1.54 2qkbB1 ARG 249 HG3 0.06 -0.03 -0.06 -0.04 1.67 1.59 2qkbB1 ARG 249 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.19 2qkbB1 ARG 249 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.17 2qkbB1 LEU 250 H 0.09 0.42 -0.20 -0.55 8.37 8.13 2qkbB1 LEU 250 HA 0.07 0.03 0.41 -0.75 4.35 4.11 2qkbB1 LEU 250 HB2 0.09 0.13 0.17 -0.04 1.64 1.99 2qkbB1 LEU 250 HB3 0.10 -0.01 -0.08 -0.04 1.64 1.61 2qkbB1 LEU 250 HG 0.08 0.01 -0.04 -0.04 1.64 1.64 2qkbB1 LEU 250 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 2qkbB1 LEU 250 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 2qkbB1 THR 251 H 0.12 0.28 -0.38 -0.55 8.28 7.75 2qkbB1 THR 251 HA 0.11 0.12 0.40 -0.75 4.39 4.27 2qkbB1 THR 251 HB 0.18 -0.08 0.06 -0.04 4.32 4.44 2qkbB1 THR 251 HG23 0.25 0.09 -0.07 -0.04 1.22 1.46 2qkbB1 GLN 252 H 0.07 0.30 -0.42 -0.55 8.47 7.87 2qkbB1 GLN 252 HA 0.05 -0.08 0.45 -0.75 4.36 4.04 2qkbB1 GLN 252 HB2 0.04 -0.11 0.07 -0.04 2.15 2.11 2qkbB1 GLN 252 HB3 0.05 0.02 0.14 -0.04 2.02 2.20 2qkbB1 GLN 252 HG2 0.05 0.28 0.12 -0.04 2.40 2.81 2qkbB1 GLN 252 HG3 0.04 0.02 -0.04 -0.04 2.39 2.36 2qkbB1 GLN 252 HE21 0.03 -0.08 -0.01 -0.04 6.97 6.86 2qkbB1 GLN 252 HE22 0.03 0.05 -0.00 -0.04 7.69 7.73 2qkbB1 GLY 253 H 0.04 0.04 0.16 -0.55 8.43 8.12 2qkbB1 GLY 253 HA2 0.02 -0.06 0.24 -0.51 4.01 3.70 2qkbB1 GLY 253 HA3 0.02 0.09 0.35 -0.51 4.01 3.97 2qkbB1 ASP 255 HA 0.07 -0.12 0.30 -0.75 4.63 4.12 2qkbB1 ASP 255 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.68 2qkbB1 ASP 255 HB3 -0.10 0.01 0.32 -0.04 2.70 2.89 2qkbB1 ILE 256 H 0.10 0.10 0.15 -0.55 8.25 8.05 2qkbB1 ILE 256 HA 0.00 0.47 1.33 -0.75 4.18 5.23 2qkbB1 ILE 256 HB 0.04 -0.07 0.05 -0.04 1.89 1.87 2qkbB1 ILE 256 HG12 -0.15 -0.03 -0.17 -0.04 1.49 1.11 2qkbB1 ILE 256 HG13 -0.00 0.11 -0.48 -0.04 1.21 0.79 2qkbB1 ILE 256 HG23 -0.99 -0.04 -0.39 -0.04 0.93 -0.52 2qkbB1 ILE 256 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.73 2qkbB1 GLN 257 H -0.17 0.70 0.37 -0.55 8.47 8.81 2qkbB1 GLN 257 HA -0.08 0.08 0.70 -0.75 4.36 4.30 2qkbB1 GLN 257 HB2 -0.38 -0.04 0.28 -0.04 2.15 1.97 2qkbB1 GLN 257 HB3 -0.29 0.00 0.01 -0.04 2.02 1.69 2qkbB1 GLN 257 HG2 -0.42 0.05 -0.08 -0.04 2.40 1.90 2qkbB1 GLN 257 HG3 -0.77 -0.02 -0.03 -0.04 2.39 1.52 2qkbB1 GLN 257 HE21 -0.09 -0.02 -0.03 -0.04 6.97 6.78 2qkbB1 GLN 257 HE22 -0.16 0.01 -0.09 -0.04 7.69 7.41 2qkbB1 TRP 258 H 0.19 0.20 0.10 -0.55 7.97 7.91 2qkbB1 TRP 258 HA -0.14 0.28 0.66 -0.75 4.62 4.67 2qkbB1 TRP 258 HB2 -0.10 -0.01 0.10 -0.04 3.23 3.18 2qkbB1 TRP 258 HB3 -0.08 -0.04 0.04 -0.04 3.23 3.12 2qkbB1 TRP 258 HD1 -0.07 0.11 -0.04 -0.04 7.22 7.18 2qkbB1 TRP 258 HE1 -0.03 0.07 -0.11 -0.04 10.20 10.09 2qkbB1 TRP 258 HE3 -0.03 -0.01 -0.09 -0.04 7.59 7.41 2qkbB1 TRP 258 HZ2 0.01 0.07 -0.14 -0.04 7.44 7.34 2qkbB1 TRP 258 HZ3 0.00 -0.07 -0.12 -0.04 7.13 6.90 2qkbB1 TRP 258 HH2 0.01 -0.02 -0.13 -0.04 7.19 7.00 2qkbB1 HIS 260 HA 0.11 0.06 0.35 -0.75 4.63 4.40 2qkbB1 HIS 260 HB2 0.04 -0.04 -0.03 -0.04 3.26 3.19 2qkbB1 HIS 260 HB3 0.05 -0.03 0.08 -0.04 3.20 3.26 2qkbB1 HIS 260 HD2 0.08 -0.12 -0.24 -0.04 6.97 6.64 2qkbB1 HIS 260 HE1 0.02 -0.12 -0.10 -0.04 7.75 7.50 2qkbB1 VAL 261 H -0.15 0.44 0.11 -0.55 8.24 8.09 2qkbB1 VAL 261 HA 0.09 0.15 0.81 -0.75 4.13 4.43 2qkbB1 VAL 261 HB 0.45 -0.03 0.01 -0.04 2.12 2.50 2qkbB1 VAL 261 HG13 0.19 -0.04 -0.21 -0.04 0.97 0.86 2qkbB1 VAL 261 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 2qkbB1 PRO 262 HA -0.02 0.05 0.31 -0.51 4.44 4.28 2qkbB1 PRO 262 HB2 -0.02 -0.06 0.00 -0.04 2.28 2.16 2qkbB1 PRO 262 HB3 0.05 0.06 0.06 -0.04 2.02 2.16 2qkbB1 PRO 262 HG2 -0.18 -0.03 -0.24 -0.04 2.03 1.54 2qkbB1 PRO 262 HG3 -0.06 0.04 -0.02 -0.04 2.03 1.95 2qkbB1 PRO 262 HD2 -0.14 0.01 0.15 -0.04 3.68 3.66 2qkbB1 PRO 262 HD3 0.00 0.38 0.20 -0.04 3.65 4.20 2qkbB1 GLY 263 H -0.01 0.08 0.09 -0.55 8.43 8.04 2qkbB1 GLY 263 HA2 -0.17 0.02 0.36 -0.51 4.01 3.72 2qkbB1 GLY 263 HA3 -0.10 -0.04 0.37 -0.51 4.01 3.74 2qkbB1 HIS 264 H -0.04 0.14 -0.01 -0.55 8.41 7.96 2qkbB1 HIS 264 HA -0.12 0.22 0.72 -0.75 4.63 4.70 2qkbB1 HIS 264 HB2 -0.05 -0.10 0.01 -0.04 3.26 3.08 2qkbB1 HIS 264 HB3 -0.07 0.03 0.00 -0.04 3.20 3.13 2qkbB1 HIS 264 HD2 -0.02 -0.07 -0.05 -0.04 6.97 6.78 2qkbB1 HIS 264 HE1 -0.02 -0.06 0.05 -0.04 7.75 7.68 2qkbB1 SER 265 H -0.09 0.35 0.12 -0.55 8.46 8.29 2qkbB1 SER 265 HA -0.16 0.10 0.60 -0.75 4.49 4.28 2qkbB1 SER 265 HB2 -0.83 -0.15 0.01 -0.04 3.95 2.94 2qkbB1 SER 265 HB3 -0.48 0.05 -0.14 -0.04 3.93 3.32 2qkbB1 GLY 266 H -0.09 0.10 0.03 -0.55 8.43 7.93 2qkbB1 GLY 266 HA2 -0.02 0.15 0.49 -0.51 4.01 4.11 2qkbB1 GLY 266 HA3 0.06 -0.04 0.38 -0.51 4.01 3.90 2qkbB1 PHE 267 H 0.34 0.11 0.08 -0.55 8.34 8.33 2qkbB1 PHE 267 HA -0.13 0.05 0.38 -0.75 4.62 4.16 2qkbB1 PHE 267 HB2 -0.07 0.33 -0.01 -0.04 3.15 3.36 2qkbB1 PHE 267 HB3 -0.16 -0.18 0.13 -0.04 3.06 2.81 2qkbB1 PHE 267 HD2 -0.02 -0.09 -0.03 -0.04 7.28 7.10 2qkbB1 PHE 267 HE2 0.04 0.06 -0.02 -0.04 7.38 7.41 2qkbB1 PHE 267 HZ 0.04 0.07 -0.03 -0.04 7.32 7.37 2qkbB1 ILE 268 H -0.04 0.17 0.05 -0.55 8.25 7.87 2qkbB1 ILE 268 HA -0.10 0.13 0.34 -0.75 4.18 3.80 2qkbB1 ILE 268 HB -0.06 0.03 0.07 -0.04 1.89 1.90 2qkbB1 ILE 268 HG12 -0.09 0.05 -0.03 -0.04 1.49 1.39 2qkbB1 ILE 268 HG13 -0.22 -0.05 -0.04 -0.04 1.21 0.86 2qkbB1 ILE 268 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.79 2qkbB1 ILE 268 HD13 -0.10 0.01 0.01 -0.04 0.88 0.76 2qkbB1 GLY 269 H -0.36 -0.00 -0.48 -0.55 8.43 7.04 2qkbB1 GLY 269 HA2 -0.45 0.08 0.27 -0.51 4.01 3.40 2qkbB1 GLY 269 HA3 -1.84 0.11 0.18 -0.51 4.01 1.95 2qkbB1 ASN 270 H -0.25 0.21 -0.14 -0.55 8.53 7.80 2qkbB1 ASN 270 HA 0.06 0.06 0.37 -0.75 4.76 4.49 2qkbB1 ASN 270 HB2 0.21 -0.05 0.07 -0.04 2.88 3.07 2qkbB1 ASN 270 HB3 0.06 0.18 0.10 -0.04 2.79 3.09 2qkbB1 ASN 270 HD21 0.10 -0.06 0.05 -0.04 7.03 7.09 2qkbB1 ASN 270 HD22 0.18 0.00 0.01 -0.04 7.74 7.90 2qkbB1 GLU 271 H -0.12 0.35 -0.23 -0.55 8.60 8.05 2qkbB1 GLU 271 HA -0.07 0.04 0.37 -0.75 4.29 3.89 2qkbB1 GLU 271 HB2 -0.13 0.02 0.13 -0.04 2.09 2.08 2qkbB1 GLU 271 HB3 -0.11 -0.03 -0.04 -0.04 1.99 1.77 2qkbB1 GLU 271 HG2 -0.10 -0.03 0.02 -0.04 2.34 2.18 2qkbB1 GLU 271 HG3 -0.09 0.03 0.02 -0.04 2.34 2.26 2qkbB1 GLU 272 H -0.31 0.67 -0.18 -0.55 8.60 8.23 2qkbB1 GLU 272 HA -0.27 0.01 0.39 -0.75 4.29 3.67 2qkbB1 GLU 272 HB2 -1.01 0.14 0.15 -0.04 2.09 1.33 2qkbB1 GLU 272 HB3 -1.17 -0.05 -0.06 -0.04 1.99 0.68 2qkbB1 GLU 272 HG2 -0.41 0.06 0.02 -0.04 2.34 1.97 2qkbB1 GLU 272 HG3 -0.91 -0.06 -0.07 -0.04 2.34 1.25 2qkbB1 ALA 273 H -0.18 0.65 -0.13 -0.55 8.40 8.19 2qkbB1 ALA 273 HA 0.02 -0.02 0.12 -0.75 4.34 3.71 2qkbB1 ALA 273 HB3 0.08 0.03 -0.18 -0.04 1.41 1.31 2qkbB1 ASP 274 H -0.04 0.61 -0.36 -0.55 8.40 8.07 2qkbB1 ASP 274 HA 0.02 -0.03 0.33 -0.75 4.63 4.19 2qkbB1 ASP 274 HB2 0.02 0.02 0.09 -0.04 2.71 2.79 2qkbB1 ASP 274 HB3 -0.03 0.14 0.18 -0.04 2.70 2.96 2qkbB1 ARG 275 H -0.06 0.76 -0.04 -0.55 8.46 8.57 2qkbB1 ARG 275 HA -0.02 -0.06 0.29 -0.75 4.34 3.79 2qkbB1 ARG 275 HB2 -0.06 -0.02 0.10 -0.04 1.90 1.87 2qkbB1 ARG 275 HB3 -0.08 0.12 0.14 -0.04 1.80 1.94 2qkbB1 ARG 275 HG2 -0.02 0.00 -0.24 -0.04 1.67 1.37 2qkbB1 ARG 275 HG3 -0.03 -0.05 -0.00 -0.04 1.67 1.55 2qkbB1 ARG 275 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.07 2qkbB1 ARG 275 HD3 -0.07 -0.02 -0.03 -0.04 3.22 3.06 2qkbB1 LEU 276 H -0.02 0.62 -0.37 -0.55 8.37 8.05 2qkbB1 LEU 276 HA 0.02 -0.01 0.29 -0.75 4.35 3.90 2qkbB1 LEU 276 HB2 0.04 0.14 0.08 -0.04 1.64 1.85 2qkbB1 LEU 276 HB3 0.06 0.04 -0.06 -0.04 1.64 1.64 2qkbB1 LEU 276 HG 0.11 0.03 -0.24 -0.04 1.64 1.50 2qkbB1 LEU 276 HD13 0.07 -0.03 -0.24 -0.04 0.93 0.69 2qkbB1 LEU 276 HD23 -0.01 -0.04 -0.23 -0.04 0.89 0.57 2qkbB1 ALA 277 H 0.02 0.57 -0.18 -0.55 8.40 8.27 2qkbB1 ALA 277 HA 0.04 0.03 -0.00 -0.75 4.34 3.65 2qkbB1 ALA 277 HB3 0.04 0.03 -0.26 -0.04 1.41 1.18 2qkbB1 ARG 278 H 0.01 0.60 -0.16 -0.55 8.46 8.37 2qkbB1 ARG 278 HA 0.02 -0.04 0.26 -0.75 4.34 3.82 2qkbB1 ARG 278 HB2 0.00 0.13 0.02 -0.04 1.90 2.01 2qkbB1 ARG 278 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.72 2qkbB1 ARG 278 HG2 0.01 -0.08 -0.03 -0.04 1.67 1.54 2qkbB1 ARG 278 HG3 0.01 -0.00 -0.05 -0.04 1.67 1.59 2qkbB1 ARG 278 HD2 0.00 0.06 -0.13 -0.04 3.22 3.11 2qkbB1 ARG 278 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.10 2qkbB1 GLU 279 H 0.01 0.39 -0.55 -0.55 8.60 7.90 2qkbB1 GLU 279 HA 0.01 0.03 0.51 -0.75 4.29 4.09 2qkbB1 GLU 279 HB2 0.02 0.17 0.15 -0.04 2.09 2.39 2qkbB1 GLU 279 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.90 2qkbB1 GLU 279 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 2qkbB1 GLU 279 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 2qkbB1 GLY 280 H 0.03 0.50 -0.08 -0.55 8.43 8.32 2qkbB1 GLY 280 HA2 0.03 0.11 0.22 -0.51 4.01 3.85 2qkbB1 GLY 280 HA3 0.03 -0.00 -0.02 -0.51 4.01 3.51 2qkbB1 ALA 281 H 0.02 0.19 -0.83 -0.55 8.40 7.23 2qkbB1 ALA 281 HA 0.02 0.03 -0.05 -0.75 4.34 3.59 2qkbB1 ALA 281 HB3 0.01 0.04 -0.08 -0.04 1.41 1.34 2qkbB1 LYS 282 H 0.01 0.39 -0.65 -0.55 8.42 7.62 2qkbB1 LYS 282 HA 0.01 0.14 1.16 -0.75 4.32 4.88 2qkbB1 LYS 282 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 2qkbB1 LYS 282 HB3 0.01 -0.03 -0.07 -0.04 1.79 1.66 2qkbB1 LYS 282 HG2 0.01 0.19 0.16 -0.04 1.46 1.78 2qkbB1 LYS 282 HG3 0.01 -0.08 0.05 -0.04 1.46 1.40 2qkbB1 LYS 282 HD2 0.01 -0.08 -0.12 -0.04 1.69 1.45 2qkbB1 LYS 282 HD3 0.01 0.11 -0.05 -0.04 1.68 1.71 2qkbB1 LYS 282 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2qkbB1 LYS 282 HE3 0.01 0.01 0.06 -0.04 2.99 3.03 2qkbB1 GLN 283 H 0.01 -0.01 0.05 -0.55 8.47 7.98 2qkbB1 GLN 283 HA 0.01 -0.03 0.27 -0.75 4.36 3.86 2qkbB1 GLN 283 HB2 0.01 -0.02 0.23 -0.04 2.15 2.33 2qkbB1 GLN 283 HB3 0.01 0.07 0.32 -0.04 2.02 2.38 2qkbB1 GLN 283 HG2 0.01 -0.19 -1.14 -0.04 2.40 1.04 2qkbB1 GLN 283 HG3 0.02 -0.03 -0.15 -0.04 2.39 2.18 2qkbB1 GLN 283 HE21 0.02 -0.08 -0.01 -0.04 6.97 6.85 2qkbB1 GLN 283 HE22 0.01 0.20 0.08 -0.04 7.69 7.95 2qkbB1 SER 284 H 0.01 -0.04 0.08 -0.55 8.46 7.97 2qkbB1 SER 284 HA 0.00 0.07 0.22 -0.75 4.49 4.03 2qkbB1 SER 284 HB2 0.00 0.14 -0.02 -0.04 3.95 4.04 2qkbB1 SER 284 HB3 0.00 -0.00 0.06 -0.04 3.93 3.94