============================================================================= 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 1 0.900 -6.721 11.820 -24.932 -99.200 -91.000 PHE 5 1.000 -14.734 19.209 -20.287 -99.200 -91.000 TYR 9 0.840 -2.497 18.938 -27.688 -99.200 -91.000 TYR 29 0.840 -1.194 14.118 -31.864 -99.200 -91.000 TRP 30 1.040 -8.734 14.541 -33.285 -99.200 -91.000 TRP6 30 1.020 -10.516 15.178 -31.874 -99.200 -91.000 HIS 34 0.900 -8.260 9.658 -33.306 -99.200 -91.000 HIS 54 0.900 -11.869 28.823 -41.505 -99.200 -91.000 TYR 74 0.840 -4.439 21.614 -24.019 -99.200 -91.000 PHE 79 1.000 -7.384 37.212 -34.636 -99.200 -91.000 TRP 87 1.040 -10.869 40.651 -28.288 -99.200 -91.000 TRP6 87 1.020 -8.955 39.883 -29.437 -99.200 -91.000 TRP 91 1.040 -15.175 42.154 -32.523 -99.200 -91.000 TRP6 91 1.020 -13.782 40.336 -33.082 -99.200 -91.000 TRP 96 1.040 -20.194 41.358 -36.210 -99.200 -91.000 TRP6 96 1.020 -18.993 39.348 -36.012 -99.200 -91.000 PHE 110 1.000 -12.257 35.743 -34.582 -99.200 -91.000 TRP 124 1.040 -12.585 28.096 -27.018 -99.200 -91.000 TRP6 124 1.020 -11.940 27.653 -29.252 -99.200 -91.000 HIS 126 0.900 -1.244 30.356 -25.255 -99.200 -91.000 HIS 130 0.900 8.516 28.579 -32.878 -99.200 -91.000 PHE 133 1.000 3.181 17.717 -22.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qkkR1 HIS 135 HA 0.08 -0.03 0.17 -0.75 4.63 4.09 2qkkR1 HIS 135 HB2 0.08 -0.15 0.12 -0.04 3.26 3.27 2qkkR1 HIS 135 HB3 0.07 -0.01 0.01 -0.04 3.20 3.23 2qkkR1 HIS 135 HD2 0.07 -0.01 0.04 -0.04 6.97 7.02 2qkkR1 HIS 135 HE1 0.12 0.23 0.12 -0.04 7.75 8.18 2qkkR1 MET 136 H 0.23 0.05 0.07 -0.55 8.47 8.27 2qkkR1 MET 136 HA 0.12 -0.11 0.34 -0.75 4.52 4.12 2qkkR1 MET 136 HB2 0.12 -0.07 0.15 -0.04 2.15 2.31 2qkkR1 MET 136 HB3 0.11 0.08 0.16 -0.04 2.03 2.34 2qkkR1 MET 136 HG2 0.04 0.05 -0.05 -0.04 2.63 2.64 2qkkR1 MET 136 HG3 0.07 -0.05 0.02 -0.04 2.56 2.56 2qkkR1 MET 136 HE3 0.19 -0.02 0.01 -0.04 2.10 2.25 2qkkR1 GLY 137 H 0.11 0.06 0.24 -0.55 8.43 8.30 2qkkR1 GLY 137 HA2 0.09 -0.05 0.45 -0.51 4.01 4.00 2qkkR1 GLY 137 HA3 0.13 -0.02 0.39 -0.51 4.01 4.00 2qkkR1 ASP 138 H 0.06 0.11 0.05 -0.55 8.40 8.07 2qkkR1 ASP 138 HA -0.04 -0.02 0.36 -0.75 4.63 4.17 2qkkR1 ASP 138 HB2 0.04 0.17 -0.26 -0.04 2.71 2.61 2qkkR1 ASP 138 HB3 -0.30 0.01 0.01 -0.04 2.70 2.37 2qkkR1 PHE 139 H 0.37 0.70 -0.92 -0.55 8.34 7.93 2qkkR1 PHE 139 HA -0.01 0.29 0.71 -0.75 4.62 4.86 2qkkR1 PHE 139 HB2 -0.01 0.17 0.05 -0.04 3.15 3.31 2qkkR1 PHE 139 HB3 -0.05 -0.18 -0.13 -0.04 3.06 2.66 2qkkR1 PHE 139 HD2 -0.04 0.29 -0.05 -0.04 7.28 7.43 2qkkR1 PHE 139 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 2qkkR1 PHE 139 HZ -0.03 -0.05 -0.05 -0.04 7.32 7.15 2qkkR1 VAL 140 H 0.06 0.38 0.31 -0.55 8.24 8.44 2qkkR1 VAL 140 HA 0.07 0.28 0.48 -0.75 4.13 4.20 2qkkR1 VAL 140 HB 0.06 0.01 0.09 -0.04 2.12 2.24 2qkkR1 VAL 140 HG13 0.21 0.01 -0.12 -0.04 0.97 1.02 2qkkR1 VAL 140 HG23 0.17 0.01 0.02 -0.04 0.95 1.10 2qkkR1 VAL 141 H 0.24 0.27 0.21 -0.55 8.24 8.41 2qkkR1 VAL 141 HA -0.04 0.23 1.14 -0.75 4.13 4.70 2qkkR1 VAL 141 HB 0.28 -0.01 0.16 -0.04 2.12 2.50 2qkkR1 VAL 141 HG13 -0.11 -0.03 -0.17 -0.04 0.97 0.63 2qkkR1 VAL 141 HG23 0.13 0.03 -0.03 -0.04 0.95 1.04 2qkkR1 VAL 142 H -0.32 0.58 0.35 -0.55 8.24 8.31 2qkkR1 VAL 142 HA -0.62 0.28 1.03 -0.75 4.13 4.06 2qkkR1 VAL 142 HB -1.33 0.01 -0.25 -0.04 2.12 0.51 2qkkR1 VAL 142 HG13 -0.41 -0.01 -0.20 -0.04 0.97 0.31 2qkkR1 VAL 142 HG23 -1.67 0.02 -0.07 -0.04 0.95 -0.81 2qkkR1 TYR 143 H -0.16 0.57 0.34 -0.55 8.29 8.49 2qkkR1 TYR 143 HA -0.02 0.26 0.98 -0.75 4.56 5.03 2qkkR1 TYR 143 HB2 0.00 -0.04 0.14 -0.04 3.06 3.12 2qkkR1 TYR 143 HB3 -0.06 -0.02 -0.17 -0.04 2.98 2.69 2qkkR1 TYR 143 HD2 -0.00 0.08 -0.13 -0.04 7.15 7.06 2qkkR1 TYR 143 HE2 -0.40 0.04 -0.10 -0.04 6.85 6.36 2qkkR1 THR 144 H 0.09 0.56 0.32 -0.55 8.28 8.70 2qkkR1 THR 144 HA 0.04 0.31 1.02 -0.75 4.39 5.00 2qkkR1 THR 144 HB 0.05 0.15 -0.15 -0.04 4.32 4.33 2qkkR1 THR 144 HG23 -0.07 0.02 -0.28 -0.04 1.22 0.86 2qkkR1 ASP 145 H 0.06 0.53 0.19 -0.55 8.40 8.63 2qkkR1 ASP 145 HA 0.05 -0.00 0.95 -0.75 4.63 4.88 2qkkR1 ASP 145 HB2 0.02 -0.07 -0.20 -0.04 2.71 2.43 2qkkR1 ASP 145 HB3 0.03 0.09 -0.43 -0.04 2.70 2.35 2qkkR1 GLY 146 H 0.05 -0.01 0.16 -0.55 8.43 8.09 2qkkR1 GLY 146 HA2 0.06 0.37 0.78 -0.51 4.01 4.71 2qkkR1 GLY 146 HA3 0.06 -0.14 0.21 -0.51 4.01 3.63 2qkkR1 CYS 147 H 0.05 0.38 0.11 -0.55 8.50 8.49 2qkkR1 CYS 147 HA 0.03 -0.03 0.50 -0.75 4.58 4.33 2qkkR1 CYS 147 HB2 0.03 0.11 -0.20 -0.04 2.97 2.87 2qkkR1 CYS 147 HB3 0.03 0.09 -0.44 -0.04 2.97 2.62 2qkkR1 CYS 148 H 0.03 0.12 -0.02 -0.55 8.50 8.08 2qkkR1 CYS 148 HA 0.03 0.51 1.04 -0.75 4.58 5.41 2qkkR1 CYS 148 HB2 0.03 -0.03 -0.36 -0.04 2.97 2.57 2qkkR1 CYS 148 HB3 0.03 -0.16 0.10 -0.04 2.97 2.89 2qkkR1 SER 149 H 0.02 0.26 0.07 -0.55 8.46 8.27 2qkkR1 SER 149 HA 0.02 -0.07 0.35 -0.75 4.49 4.04 2qkkR1 SER 149 HB2 0.02 -0.02 0.07 -0.04 3.95 3.98 2qkkR1 SER 149 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 2qkkR1 SER 150 H 0.02 0.07 0.16 -0.55 8.46 8.16 2qkkR1 SER 150 HA 0.01 -0.00 0.33 -0.75 4.49 4.07 2qkkR1 SER 150 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2qkkR1 SER 150 HB3 0.01 0.30 0.01 -0.04 3.93 4.21 2qkkR1 ASN 151 H 0.01 0.05 -0.01 -0.55 8.53 8.04 2qkkR1 ASN 151 HA 0.01 0.18 0.79 -0.75 4.76 5.00 2qkkR1 ASN 151 HB2 0.02 0.42 0.09 -0.04 2.88 3.37 2qkkR1 ASN 151 HB3 0.01 -0.06 0.11 -0.04 2.79 2.81 2qkkR1 ASN 151 HD21 -0.00 -0.07 0.01 -0.04 7.03 6.93 2qkkR1 ASN 151 HD22 0.01 0.06 -0.06 -0.04 7.74 7.71 2qkkR1 GLY 152 H 0.01 0.23 0.18 -0.55 8.43 8.30 2qkkR1 GLY 152 HA2 0.00 0.03 0.34 -0.51 4.01 3.87 2qkkR1 GLY 152 HA3 0.00 0.06 0.53 -0.51 4.01 4.09 2qkkR1 ARG 153 H 0.01 0.17 -0.29 -0.55 8.46 7.79 2qkkR1 ARG 153 HA 0.00 0.20 0.68 -0.75 4.34 4.47 2qkkR1 ARG 153 HB2 0.01 -0.05 -0.06 -0.04 1.90 1.75 2qkkR1 ARG 153 HB3 0.00 0.02 0.05 -0.04 1.80 1.83 2qkkR1 ARG 153 HG2 0.01 0.15 -0.72 -0.04 1.67 1.07 2qkkR1 ARG 153 HG3 0.01 -0.04 -0.66 -0.04 1.67 0.93 2qkkR1 ARG 153 HD2 0.01 -0.09 -0.07 -0.04 3.22 3.03 2qkkR1 ARG 153 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.12 2qkkR1 ARG 154 H 0.00 0.09 0.06 -0.55 8.46 8.06 2qkkR1 ARG 154 HA 0.00 0.07 0.38 -0.75 4.34 4.04 2qkkR1 ARG 154 HB2 0.00 -0.06 0.17 -0.04 1.90 1.98 2qkkR1 ARG 154 HB3 0.00 0.06 0.01 -0.04 1.80 1.83 2qkkR1 ARG 154 HG2 0.00 0.01 0.04 -0.04 1.67 1.69 2qkkR1 ARG 154 HG3 0.00 0.03 0.04 -0.04 1.67 1.71 2qkkR1 ARG 154 HD2 0.00 0.04 0.01 -0.04 3.22 3.22 2qkkR1 ARG 154 HD3 0.00 -0.16 0.07 -0.04 3.22 3.09 2qkkR1 ARG 155 H 0.01 0.05 -0.04 -0.55 8.46 7.93 2qkkR1 ARG 155 HA 0.01 0.32 1.14 -0.75 4.34 5.05 2qkkR1 ARG 155 HB2 0.01 -0.09 0.13 -0.04 1.90 1.91 2qkkR1 ARG 155 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 2qkkR1 ARG 155 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.62 2qkkR1 ARG 155 HG3 0.00 0.11 -0.01 -0.04 1.67 1.73 2qkkR1 ARG 155 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 2qkkR1 ARG 155 HD3 0.00 -0.13 -0.23 -0.04 3.22 2.82 2qkkR1 PRO 156 HA 0.01 0.52 0.69 -0.51 4.44 5.15 2qkkR1 PRO 156 HB2 0.01 -0.07 0.11 -0.04 2.28 2.30 2qkkR1 PRO 156 HB3 0.01 -0.10 0.15 -0.04 2.02 2.05 2qkkR1 PRO 156 HG2 0.01 -0.03 0.15 -0.04 2.03 2.12 2qkkR1 PRO 156 HG3 0.01 -0.07 0.02 -0.04 2.03 1.94 2qkkR1 PRO 156 HD2 0.01 0.00 0.28 -0.04 3.68 3.92 2qkkR1 PRO 156 HD3 0.01 0.53 -0.11 -0.04 3.65 4.03 2qkkR1 ARG 157 H 0.01 0.71 0.01 -0.55 8.46 8.64 2qkkR1 ARG 157 HA 0.01 0.17 0.88 -0.75 4.34 4.65 2qkkR1 ALA 158 H 0.01 0.25 0.13 -0.55 8.40 8.24 2qkkR1 ALA 158 HA 0.03 0.25 1.25 -0.75 4.34 5.11 2qkkR1 ALA 158 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.36 2qkkR1 GLY 159 H 0.03 0.77 0.45 -0.55 8.43 9.13 2qkkR1 GLY 159 HA2 0.03 0.09 0.98 -0.51 4.01 4.59 2qkkR1 GLY 159 HA3 0.03 0.18 0.29 -0.51 4.01 4.00 2qkkR1 ILE 160 H 0.04 0.87 0.39 -0.55 8.25 9.00 2qkkR1 ILE 160 HA 0.06 0.08 1.04 -0.75 4.18 4.61 2qkkR1 ILE 160 HB 0.06 0.01 0.02 -0.04 1.89 1.93 2qkkR1 ILE 160 HG12 0.04 -0.04 -0.42 -0.04 1.49 1.04 2qkkR1 ILE 160 HG13 0.06 0.01 -0.22 -0.04 1.21 1.02 2qkkR1 ILE 160 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.89 2qkkR1 ILE 160 HD13 0.09 0.01 -0.09 -0.04 0.88 0.85 2qkkR1 GLY 161 H 0.07 0.32 0.34 -0.55 8.43 8.60 2qkkR1 GLY 161 HA2 0.07 0.38 0.92 -0.51 4.01 4.87 2qkkR1 GLY 161 HA3 0.06 0.02 0.38 -0.51 4.01 3.96 2qkkR1 VAL 162 H 0.10 0.42 0.23 -0.55 8.24 8.44 2qkkR1 VAL 162 HA 0.03 0.28 0.87 -0.75 4.13 4.56 2qkkR1 VAL 162 HB 0.04 0.12 0.14 -0.04 2.12 2.38 2qkkR1 VAL 162 HG13 0.14 -0.05 -0.13 -0.04 0.97 0.89 2qkkR1 VAL 162 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 2qkkR1 TYR 163 H 0.08 0.47 0.29 -0.55 8.29 8.59 2qkkR1 TYR 163 HA 0.06 0.13 0.92 -0.75 4.56 4.91 2qkkR1 TYR 163 HB2 -0.01 0.02 -0.15 -0.04 3.06 2.88 2qkkR1 TYR 163 HB3 0.02 -0.02 0.13 -0.04 2.98 3.06 2qkkR1 TYR 163 HD2 0.04 0.06 -0.11 -0.04 7.15 7.11 2qkkR1 TYR 163 HE2 -0.03 0.03 -0.13 -0.04 6.85 6.67 2qkkR1 TRP 164 H -0.23 0.14 0.22 -0.55 7.97 7.55 2qkkR1 TRP 164 HA -0.10 0.32 1.05 -0.75 4.62 5.13 2qkkR1 TRP 164 HB2 -0.79 -0.08 -0.01 -0.04 3.23 2.31 2qkkR1 TRP 164 HB3 -0.44 0.05 0.12 -0.04 3.23 2.92 2qkkR1 TRP 164 HD1 -0.23 0.00 -0.42 -0.04 7.22 6.53 2qkkR1 TRP 164 HE1 -0.09 0.09 -0.16 -0.04 10.20 10.00 2qkkR1 TRP 164 HE3 -0.12 0.01 -0.01 -0.04 7.59 7.43 2qkkR1 TRP 164 HZ2 -0.06 0.06 -0.12 -0.04 7.44 7.27 2qkkR1 TRP 164 HZ3 -0.07 -0.01 -0.18 -0.04 7.13 6.82 2qkkR1 TRP 164 HH2 -0.07 0.01 -0.18 -0.04 7.19 6.91 2qkkR1 GLY 165 H -1.52 -0.04 0.12 -0.55 8.43 6.44 2qkkR1 GLY 165 HA2 -0.31 -0.02 0.28 -0.51 4.01 3.45 2qkkR1 GLY 165 HA3 -0.01 0.31 0.85 -0.51 4.01 4.65 2qkkR1 PRO 166 HA 0.17 -0.04 0.50 -0.51 4.44 4.56 2qkkR1 PRO 166 HB2 0.06 0.07 0.08 -0.04 2.28 2.46 2qkkR1 PRO 166 HB3 0.08 0.03 0.08 -0.04 2.02 2.17 2qkkR1 PRO 166 HG2 0.08 0.06 0.08 -0.04 2.03 2.21 2qkkR1 PRO 166 HG3 0.17 -0.01 0.07 -0.04 2.03 2.22 2qkkR1 PRO 166 HD2 0.08 0.18 0.20 -0.04 3.68 4.09 2qkkR1 PRO 166 HD3 0.15 0.06 0.19 -0.04 3.65 4.00 2qkkR1 GLY 167 H 0.11 0.09 0.20 -0.55 8.43 8.28 2qkkR1 GLY 167 HA2 0.07 0.03 0.32 -0.51 4.01 3.92 2qkkR1 GLY 167 HA3 0.04 0.03 0.33 -0.51 4.01 3.90 2qkkR1 HIS 168 H 0.12 0.17 -0.31 -0.55 8.41 7.84 2qkkR1 HIS 168 HA -0.01 0.24 0.55 -0.75 4.63 4.65 2qkkR1 HIS 168 HB2 -0.01 0.10 -0.25 -0.04 3.26 3.06 2qkkR1 HIS 168 HB3 0.04 -0.18 0.06 -0.04 3.20 3.07 2qkkR1 HIS 168 HD2 0.10 0.14 -0.10 -0.04 6.97 7.07 2qkkR1 HIS 168 HE1 -0.34 0.06 -0.09 -0.04 7.75 7.34 2qkkR1 PRO 169 HA 0.05 0.09 0.33 -0.51 4.44 4.40 2qkkR1 PRO 169 HB2 -0.02 0.04 0.06 -0.04 2.28 2.33 2qkkR1 PRO 169 HB3 -0.04 0.02 0.14 -0.04 2.02 2.10 2qkkR1 PRO 169 HG2 -0.08 0.03 -0.01 -0.04 2.03 1.93 2qkkR1 PRO 169 HG3 -0.19 0.05 0.07 -0.04 2.03 1.91 2qkkR1 PRO 169 HD2 -0.76 0.06 0.23 -0.04 3.68 3.18 2qkkR1 PRO 169 HD3 -0.16 0.23 0.26 -0.04 3.65 3.93 2qkkR1 LEU 170 H 0.43 -0.06 -0.91 -0.55 8.37 7.29 2qkkR1 LEU 170 HA -0.07 0.24 0.80 -0.75 4.35 4.57 2qkkR1 LEU 170 HB2 -1.18 -0.07 -0.08 -0.04 1.64 0.27 2qkkR1 LEU 170 HB3 -0.79 0.00 -0.04 -0.04 1.64 0.77 2qkkR1 LEU 170 HG -0.44 0.04 -0.05 -0.04 1.64 1.15 2qkkR1 LEU 170 HD13 -0.09 0.03 -0.26 -0.04 0.93 0.57 2qkkR1 LEU 170 HD23 -1.51 0.00 -0.10 -0.04 0.89 -0.76 2qkkR1 ASN 171 H 0.13 0.62 0.05 -0.55 8.53 8.78 2qkkR1 ASN 171 HA 0.24 0.16 0.59 -0.75 4.76 4.99 2qkkR1 ASN 171 HB2 0.12 0.07 0.19 -0.04 2.88 3.22 2qkkR1 ASN 171 HB3 0.16 -0.02 0.04 -0.04 2.79 2.92 2qkkR1 ASN 171 HD21 0.04 0.25 0.22 -0.04 7.03 7.49 2qkkR1 ASN 171 HD22 0.13 0.01 0.10 -0.04 7.74 7.94 2qkkR1 VAL 172 H 0.18 0.34 0.41 -0.55 8.24 8.62 2qkkR1 VAL 172 HA 0.09 0.21 1.08 -0.75 4.13 4.75 2qkkR1 VAL 172 HB 0.13 -0.02 0.10 -0.04 2.12 2.29 2qkkR1 VAL 172 HG13 0.07 -0.04 -0.20 -0.04 0.97 0.75 2qkkR1 VAL 172 HG23 0.08 0.13 -0.16 -0.04 0.95 0.96 2qkkR1 GLY 173 H 0.06 0.21 -0.01 -0.55 8.43 8.14 2qkkR1 GLY 173 HA2 0.06 0.34 0.82 -0.51 4.01 4.72 2qkkR1 GLY 173 HA3 0.05 0.02 0.30 -0.51 4.01 3.87 2qkkR1 ILE 174 H 0.05 0.15 -0.01 -0.55 8.25 7.89 2qkkR1 ILE 174 HA 0.03 0.25 1.07 -0.75 4.18 4.77 2qkkR1 ILE 174 HB 0.03 0.01 0.12 -0.04 1.89 2.00 2qkkR1 ILE 174 HG12 0.05 -0.06 -0.07 -0.04 1.49 1.36 2qkkR1 ILE 174 HG13 0.03 0.01 -0.49 -0.04 1.21 0.72 2qkkR1 ILE 174 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.82 2qkkR1 ILE 174 HD13 0.03 0.01 -0.06 -0.04 0.88 0.81 2qkkR1 ARG 175 H 0.02 0.08 0.22 -0.55 8.46 8.23 2qkkR1 ARG 175 HA 0.02 0.14 0.91 -0.75 4.34 4.65 2qkkR1 ARG 175 HB2 0.01 0.17 0.21 -0.04 1.90 2.26 2qkkR1 ARG 175 HB3 0.01 -0.13 0.11 -0.04 1.80 1.75 2qkkR1 ARG 175 HG2 0.00 0.00 -0.11 -0.04 1.67 1.53 2qkkR1 ARG 175 HG3 0.01 0.33 0.32 -0.04 1.67 2.30 2qkkR1 ARG 175 HD2 0.01 -0.04 0.09 -0.04 3.22 3.24 2qkkR1 ARG 175 HD3 0.01 -0.08 0.00 -0.04 3.22 3.11 2qkkR1 LEU 176 H 0.01 0.52 0.15 -0.55 8.37 8.50 2qkkR1 LEU 176 HA -0.03 0.19 0.61 -0.75 4.35 4.37 2qkkR1 LEU 176 HB2 0.02 -0.05 -0.21 -0.04 1.64 1.35 2qkkR1 LEU 176 HB3 0.01 -0.09 -0.04 -0.04 1.64 1.48 2qkkR1 LEU 176 HG -0.06 0.30 -0.48 -0.04 1.64 1.36 2qkkR1 LEU 176 HD13 -0.12 -0.01 -0.09 -0.04 0.93 0.67 2qkkR1 LEU 176 HD23 0.04 -0.08 -0.18 -0.04 0.89 0.63 2qkkR1 PRO 177 HA -0.03 0.04 0.51 -0.51 4.44 4.46 2qkkR1 PRO 177 HB2 -0.04 -0.03 0.01 -0.04 2.28 2.18 2qkkR1 PRO 177 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 2qkkR1 PRO 177 HG2 -0.14 -0.03 0.06 -0.04 2.03 1.87 2qkkR1 PRO 177 HG3 -0.07 0.04 0.06 -0.04 2.03 2.01 2qkkR1 PRO 177 HD2 -0.10 0.02 0.22 -0.04 3.68 3.77 2qkkR1 PRO 177 HD3 -0.04 0.35 0.27 -0.04 3.65 4.18 2qkkR1 GLY 178 H -0.02 0.07 0.14 -0.55 8.43 8.07 2qkkR1 GLY 178 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 2qkkR1 GLY 178 HA3 -0.03 0.17 0.72 -0.51 4.01 4.36 2qkkR1 ARG 179 H 0.01 0.06 0.11 -0.55 8.46 8.08 2qkkR1 ARG 179 HA 0.01 0.06 0.41 -0.75 4.34 4.07 2qkkR1 ARG 179 HB2 0.01 0.05 0.05 -0.04 1.90 1.97 2qkkR1 ARG 179 HB3 0.01 -0.01 0.13 -0.04 1.80 1.89 2qkkR1 ARG 179 HG2 0.03 -0.04 0.05 -0.04 1.67 1.67 2qkkR1 ARG 179 HG3 0.02 -0.02 -0.30 -0.04 1.67 1.33 2qkkR1 ARG 179 HD2 0.01 0.04 -0.08 -0.04 3.22 3.16 2qkkR1 ARG 179 HD3 0.01 0.02 0.00 -0.04 3.22 3.22 2qkkR1 GLN 180 H 0.01 0.15 0.17 -0.55 8.47 8.26 2qkkR1 GLN 180 HA 0.02 0.07 0.46 -0.75 4.36 4.15 2qkkR1 GLN 180 HB2 0.01 0.05 0.19 -0.04 2.15 2.36 2qkkR1 GLN 180 HB3 0.01 -0.09 -0.17 -0.04 2.02 1.74 2qkkR1 GLN 180 HG2 0.01 0.20 0.04 -0.04 2.40 2.61 2qkkR1 GLN 180 HG3 0.01 -0.23 0.06 -0.04 2.39 2.19 2qkkR1 GLN 180 HE21 -0.00 0.31 0.16 -0.04 6.97 7.39 2qkkR1 GLN 180 HE22 0.01 -0.14 0.18 -0.04 7.69 7.70 2qkkR1 THR 181 H 0.03 0.36 0.20 -0.55 8.28 8.33 2qkkR1 THR 181 HA 0.02 0.12 0.62 -0.75 4.39 4.40 2qkkR1 THR 181 HB 0.01 -0.09 -0.02 -0.04 4.32 4.18 2qkkR1 THR 181 HG23 0.01 0.02 -0.32 -0.04 1.22 0.89 2qkkR1 ASN 182 H 0.02 0.21 0.07 -0.55 8.53 8.29 2qkkR1 ASN 182 HA 0.04 0.06 0.23 -0.75 4.76 4.34 2qkkR1 ASN 182 HB2 0.04 0.02 0.03 -0.04 2.88 2.93 2qkkR1 ASN 182 HB3 0.02 0.12 0.13 -0.04 2.79 3.03 2qkkR1 ASN 182 HD21 -0.03 0.09 0.05 -0.04 7.03 7.10 2qkkR1 ASN 182 HD22 0.02 0.06 0.03 -0.04 7.74 7.81 2qkkR1 GLN 183 H 0.01 0.16 -0.00 -0.55 8.47 8.09 2qkkR1 GLN 183 HA 0.13 -0.04 0.32 -0.75 4.36 4.02 2qkkR1 GLN 183 HB2 0.04 -0.01 0.00 -0.04 2.15 2.14 2qkkR1 GLN 183 HB3 0.13 0.02 -0.03 -0.04 2.02 2.11 2qkkR1 GLN 183 HG2 -0.09 -0.04 0.06 -0.04 2.40 2.29 2qkkR1 GLN 183 HG3 -0.28 0.08 -0.01 -0.04 2.39 2.14 2qkkR1 GLN 183 HE21 -0.38 -0.03 0.02 -0.04 6.97 6.53 2qkkR1 GLN 183 HE22 -0.57 0.07 -0.00 -0.04 7.69 7.16 2qkkR1 ARG 184 H 0.09 0.10 -0.29 -0.55 8.46 7.80 2qkkR1 ARG 184 HA 0.13 -0.06 0.36 -0.75 4.34 4.01 2qkkR1 ARG 184 HB2 0.10 -0.10 0.08 -0.04 1.90 1.94 2qkkR1 ARG 184 HB3 0.10 0.17 0.11 -0.04 1.80 2.14 2qkkR1 ARG 184 HG2 0.28 0.05 -0.06 -0.04 1.67 1.90 2qkkR1 ARG 184 HG3 0.18 -0.13 0.04 -0.04 1.67 1.71 2qkkR1 ARG 184 HD2 0.07 -0.09 0.02 -0.04 3.22 3.18 2qkkR1 ARG 184 HD3 0.06 0.35 -0.01 -0.04 3.22 3.58 2qkkR1 ALA 185 H 0.09 0.60 0.11 -0.55 8.40 8.66 2qkkR1 ALA 185 HA 0.12 0.09 0.42 -0.75 4.34 4.22 2qkkR1 ALA 185 HB3 0.06 0.04 0.10 -0.04 1.41 1.58 2qkkR1 GLU 186 H 0.09 0.43 -0.19 -0.55 8.60 8.38 2qkkR1 GLU 186 HA 0.08 -0.06 0.30 -0.75 4.29 3.86 2qkkR1 GLU 186 HB2 0.09 -0.08 -0.15 -0.04 2.09 1.91 2qkkR1 GLU 186 HB3 0.13 0.07 0.13 -0.04 1.99 2.28 2qkkR1 GLU 186 HG2 0.13 -0.11 -0.01 -0.04 2.34 2.30 2qkkR1 GLU 186 HG3 0.10 0.05 -0.04 -0.04 2.34 2.41 2qkkR1 ILE 187 H 0.07 0.70 -0.02 -0.55 8.25 8.45 2qkkR1 ILE 187 HA 0.02 0.01 0.43 -0.75 4.18 3.88 2qkkR1 ILE 187 HB -0.27 -0.03 0.04 -0.04 1.89 1.60 2qkkR1 ILE 187 HG12 -0.21 0.16 0.04 -0.04 1.49 1.44 2qkkR1 ILE 187 HG13 -0.34 0.02 -0.47 -0.04 1.21 0.39 2qkkR1 ILE 187 HG23 -0.06 0.08 -0.02 -0.04 0.93 0.88 2qkkR1 ILE 187 HD13 -0.50 -0.04 -0.20 -0.04 0.88 0.10 2qkkR1 HIS 188 H 0.09 0.65 -0.08 -0.55 8.41 8.52 2qkkR1 HIS 188 HA 0.04 -0.02 0.45 -0.75 4.63 4.34 2qkkR1 HIS 188 HB2 0.04 0.21 0.24 -0.04 3.26 3.71 2qkkR1 HIS 188 HB3 0.04 -0.02 0.00 -0.04 3.20 3.18 2qkkR1 HIS 188 HD2 0.02 0.01 0.01 -0.04 6.97 6.97 2qkkR1 HIS 188 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 2qkkR1 ALA 189 H 0.12 0.54 -0.49 -0.55 8.40 8.03 2qkkR1 ALA 189 HA 0.10 0.01 0.41 -0.75 4.34 4.11 2qkkR1 ALA 189 HB3 0.09 0.09 0.05 -0.04 1.41 1.60 2qkkR1 ALA 190 H 0.11 0.33 -0.25 -0.55 8.40 8.04 2qkkR1 ALA 190 HA 0.10 0.03 0.41 -0.75 4.34 4.14 2qkkR1 ALA 190 HB3 0.33 0.02 0.09 -0.04 1.41 1.81 2qkkR1 CYS 191 H 0.09 0.39 -0.10 -0.55 8.50 8.34 2qkkR1 CYS 191 HA 0.11 0.02 0.34 -0.75 4.58 4.29 2qkkR1 CYS 191 HB2 0.15 0.16 0.24 -0.04 2.97 3.47 2qkkR1 CYS 191 HB3 0.12 0.02 -0.03 -0.04 2.97 3.04 2qkkR1 LYS 192 H 0.13 0.79 -0.02 -0.55 8.42 8.77 2qkkR1 LYS 192 HA 0.10 -0.03 0.28 -0.75 4.32 3.92 2qkkR1 LYS 192 HB2 0.10 -0.02 0.06 -0.04 1.87 1.97 2qkkR1 LYS 192 HB3 0.11 0.08 0.05 -0.04 1.79 2.00 2qkkR1 LYS 192 HG2 0.10 -0.04 -0.11 -0.04 1.46 1.36 2qkkR1 LYS 192 HG3 0.13 0.04 -0.31 -0.04 1.46 1.28 2qkkR1 LYS 192 HD2 0.09 -0.04 0.09 -0.04 1.69 1.79 2qkkR1 LYS 192 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.68 2qkkR1 LYS 192 HE2 0.08 -0.03 -0.05 -0.04 2.99 2.95 2qkkR1 LYS 192 HE3 0.10 0.03 -0.02 -0.04 2.99 3.06 2qkkR1 ALA 193 H 0.09 0.31 -0.68 -0.55 8.40 7.58 2qkkR1 ALA 193 HA 0.23 0.00 0.35 -0.75 4.34 4.17 2qkkR1 ALA 193 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 2qkkR1 ILE 194 H 0.04 0.44 0.03 -0.55 8.25 8.21 2qkkR1 ILE 194 HA 0.04 -0.03 0.21 -0.75 4.18 3.65 2qkkR1 ILE 194 HB 0.07 0.04 0.08 -0.04 1.89 2.04 2qkkR1 ILE 194 HG12 -0.11 -0.07 -0.04 -0.04 1.49 1.23 2qkkR1 ILE 194 HG13 0.01 0.36 0.09 -0.04 1.21 1.64 2qkkR1 ILE 194 HG23 0.04 -0.01 -0.27 -0.04 0.93 0.65 2qkkR1 ILE 194 HD13 0.12 -0.04 -0.15 -0.04 0.88 0.78 2qkkR1 GLU 195 H 0.08 0.57 -0.25 -0.55 8.60 8.45 2qkkR1 GLU 195 HA 0.05 0.00 0.37 -0.75 4.29 3.96 2qkkR1 GLU 195 HB2 0.07 -0.03 0.02 -0.04 2.09 2.11 2qkkR1 GLU 195 HB3 0.08 0.08 0.05 -0.04 1.99 2.17 2qkkR1 GLU 195 HG2 0.05 0.03 -0.23 -0.04 2.34 2.15 2qkkR1 GLU 195 HG3 0.04 -0.04 -0.05 -0.04 2.34 2.26 2qkkR1 GLN 196 H 0.11 0.66 -0.00 -0.55 8.47 8.68 2qkkR1 GLN 196 HA 0.01 -0.09 0.37 -0.75 4.36 3.90 2qkkR1 GLN 196 HB2 0.19 0.40 0.34 -0.04 2.15 3.04 2qkkR1 GLN 196 HB3 0.14 -0.08 0.00 -0.04 2.02 2.05 2qkkR1 GLN 196 HG2 -0.05 -0.07 0.06 -0.04 2.40 2.29 2qkkR1 GLN 196 HG3 0.05 -0.05 0.07 -0.04 2.39 2.42 2qkkR1 GLN 196 HE21 0.07 0.81 0.22 -0.04 6.97 8.03 2qkkR1 GLN 196 HE22 -0.08 -0.09 0.05 -0.04 7.69 7.52 2qkkR1 ALA 197 H 0.17 0.62 -0.33 -0.55 8.40 8.31 2qkkR1 ALA 197 HA -0.12 -0.09 0.31 -0.75 4.34 3.69 2qkkR1 ALA 197 HB3 0.25 0.04 -0.05 -0.04 1.41 1.60 2qkkR1 LYS 198 H 0.03 0.57 -0.02 -0.55 8.42 8.44 2qkkR1 LYS 198 HA -0.00 0.08 0.37 -0.75 4.32 4.02 2qkkR1 THR 199 H -0.02 0.45 -0.23 -0.55 8.28 7.92 2qkkR1 THR 199 HA -0.03 -0.02 0.38 -0.75 4.39 3.97 2qkkR1 THR 199 HB -0.04 -0.10 0.08 -0.04 4.32 4.21 2qkkR1 THR 199 HG23 -0.02 0.04 0.09 -0.04 1.22 1.29 2qkkR1 GLN 200 H -0.10 0.35 -0.20 -0.55 8.47 7.98 2qkkR1 GLN 200 HA -0.09 0.02 0.44 -0.75 4.36 3.97 2qkkR1 GLN 200 HB2 -0.17 0.14 0.13 -0.04 2.15 2.22 2qkkR1 GLN 200 HB3 -0.13 -0.07 0.14 -0.04 2.02 1.93 2qkkR1 GLN 200 HG2 -0.31 0.05 -0.00 -0.04 2.40 2.10 2qkkR1 GLN 200 HG3 -0.25 -0.07 0.01 -0.04 2.39 2.04 2qkkR1 GLN 200 HE21 -0.09 -0.02 -0.14 -0.04 6.97 6.67 2qkkR1 GLN 200 HE22 -0.13 0.05 -0.14 -0.04 7.69 7.42 2qkkR1 ASN 201 H -0.04 0.54 -0.97 -0.55 8.53 7.50 2qkkR1 ASN 201 HA -0.03 0.10 0.30 -0.75 4.76 4.37 2qkkR1 ASN 201 HB2 -0.04 0.12 -0.01 -0.04 2.88 2.91 2qkkR1 ASN 201 HB3 -0.03 -0.12 0.20 -0.04 2.79 2.80 2qkkR1 ASN 201 HD21 -0.03 -0.06 -0.00 -0.04 7.03 6.89 2qkkR1 ASN 201 HD22 -0.04 -0.02 -0.15 -0.04 7.74 7.49 2qkkR1 ILE 202 H -0.04 0.36 -0.39 -0.55 8.25 7.63 2qkkR1 ILE 202 HA -0.04 0.06 0.73 -0.75 4.18 4.18 2qkkR1 ILE 202 HB -0.04 0.06 -0.05 -0.04 1.89 1.82 2qkkR1 ILE 202 HG12 0.04 -0.04 -0.01 -0.04 1.49 1.44 2qkkR1 ILE 202 HG13 -0.00 -0.13 -0.10 -0.04 1.21 0.93 2qkkR1 ILE 202 HG23 0.03 0.10 -0.08 -0.04 0.93 0.94 2qkkR1 ILE 202 HD13 -0.04 0.02 0.10 -0.04 0.88 0.92 2qkkR1 ASN 203 H -0.06 0.14 0.13 -0.55 8.53 8.20 2qkkR1 ASN 203 HA -0.02 0.30 0.91 -0.75 4.76 5.20 2qkkR1 ASN 203 HB2 -0.03 0.04 0.14 -0.04 2.88 2.99 2qkkR1 ASN 203 HB3 -0.03 0.06 -0.05 -0.04 2.79 2.72 2qkkR1 ASN 203 HD21 -0.07 -0.04 -0.04 -0.04 7.03 6.84 2qkkR1 ASN 203 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.63 2qkkR1 LYS 204 H -0.07 0.14 -0.06 -0.55 8.42 7.87 2qkkR1 LYS 204 HA -0.04 0.14 0.67 -0.75 4.32 4.34 2qkkR1 LYS 204 HB2 -0.66 0.01 0.02 -0.04 1.87 1.20 2qkkR1 LYS 204 HB3 -0.20 0.03 0.09 -0.04 1.79 1.68 2qkkR1 LYS 204 HG2 -0.23 -0.08 -0.18 -0.04 1.46 0.93 2qkkR1 LYS 204 HG3 -0.37 0.08 0.11 -0.04 1.46 1.24 2qkkR1 LYS 204 HD2 -0.41 -0.02 -0.05 -0.04 1.69 1.17 2qkkR1 LYS 204 HD3 -1.33 0.01 -0.14 -0.04 1.68 0.18 2qkkR1 LYS 204 HE2 -0.31 0.03 -0.03 -0.04 2.99 2.64 2qkkR1 LYS 204 HE3 -0.21 -0.01 -0.06 -0.04 2.99 2.67 2qkkR1 LEU 205 H 0.04 0.35 0.20 -0.55 8.37 8.42 2qkkR1 LEU 205 HA 0.17 0.14 0.86 -0.75 4.35 4.77 2qkkR1 LEU 205 HB2 -0.01 0.32 0.01 -0.04 1.64 1.91 2qkkR1 LEU 205 HB3 0.06 -0.07 -0.30 -0.04 1.64 1.29 2qkkR1 LEU 205 HG -0.20 -0.07 -0.42 -0.04 1.64 0.91 2qkkR1 LEU 205 HD13 -0.02 -0.01 -0.25 -0.04 0.93 0.61 2qkkR1 LEU 205 HD23 -0.08 -0.00 -0.16 -0.04 0.89 0.61 2qkkR1 VAL 206 H 0.00 0.45 0.13 -0.55 8.24 8.28 2qkkR1 VAL 206 HA -0.29 0.10 0.73 -0.75 4.13 3.92 2qkkR1 VAL 206 HB -0.14 -0.09 0.16 -0.04 2.12 2.01 2qkkR1 VAL 206 HG13 -0.61 -0.02 -0.07 -0.04 0.97 0.23 2qkkR1 VAL 206 HG23 -0.16 0.02 -0.01 -0.04 0.95 0.76 2qkkR1 LEU 207 H -0.43 0.51 0.16 -0.55 8.37 8.06 2qkkR1 LEU 207 HA -0.32 0.31 1.15 -0.75 4.35 4.74 2qkkR1 LEU 207 HB2 -0.67 0.04 -0.11 -0.04 1.64 0.86 2qkkR1 LEU 207 HB3 -0.59 -0.11 0.10 -0.04 1.64 1.00 2qkkR1 LEU 207 HG -0.30 0.10 -0.06 -0.04 1.64 1.34 2qkkR1 LEU 207 HD13 -0.44 0.00 -0.11 -0.04 0.93 0.33 2qkkR1 LEU 207 HD23 -0.09 -0.01 -0.16 -0.04 0.89 0.59 2qkkR1 TYR 208 H -0.14 0.52 0.28 -0.55 8.29 8.40 2qkkR1 TYR 208 HA -0.04 0.51 0.88 -0.75 4.56 5.16 2qkkR1 TYR 208 HB2 -0.42 -0.04 0.12 -0.04 3.06 2.68 2qkkR1 TYR 208 HB3 0.04 -0.10 -0.10 -0.04 2.98 2.78 2qkkR1 TYR 208 HD2 -0.33 0.07 -0.19 -0.04 7.15 6.66 2qkkR1 TYR 208 HE2 -0.07 0.03 -0.07 -0.04 6.85 6.69 2qkkR1 THR 209 H 0.13 0.57 0.45 -0.55 8.28 8.88 2qkkR1 THR 209 HA 0.10 0.25 0.82 -0.75 4.39 4.81 2qkkR1 THR 209 HB 0.16 0.14 -0.14 -0.04 4.32 4.45 2qkkR1 THR 209 HG23 0.21 0.01 -0.04 -0.04 1.22 1.35 2qkkR1 ASN 210 H 0.03 0.21 0.21 -0.55 8.53 8.43 2qkkR1 ASN 210 HA -0.29 0.19 0.82 -0.75 4.76 4.73 2qkkR1 ASN 210 HB2 -0.05 -0.07 0.18 -0.04 2.88 2.90 2qkkR1 ASN 210 HB3 -0.10 0.14 -0.01 -0.04 2.79 2.77 2qkkR1 ASN 210 HD21 -0.04 0.04 0.03 -0.04 7.03 7.01 2qkkR1 ASN 210 HD22 -0.09 -0.06 0.02 -0.04 7.74 7.58 2qkkR1 SER 211 H 0.10 0.11 -0.33 -0.55 8.46 7.78 2qkkR1 SER 211 HA 0.14 0.08 0.57 -0.75 4.49 4.52 2qkkR1 SER 211 HB2 0.11 0.03 0.04 -0.04 3.95 4.10 2qkkR1 SER 211 HB3 0.12 0.09 0.08 -0.04 3.93 4.18 2qkkR1 MET 212 H 0.17 0.28 0.22 -0.55 8.47 8.60 2qkkR1 MET 212 HA 0.06 0.13 0.33 -0.75 4.52 4.28 2qkkR1 MET 212 HB2 0.09 0.10 0.18 -0.04 2.15 2.48 2qkkR1 MET 212 HB3 0.13 -0.08 0.13 -0.04 2.03 2.16 2qkkR1 MET 212 HG2 -0.03 0.05 0.01 -0.04 2.63 2.62 2qkkR1 MET 212 HG3 -0.09 -0.03 -0.04 -0.04 2.56 2.35 2qkkR1 MET 212 HE3 -0.10 -0.01 -0.00 -0.04 2.10 1.94 2qkkR1 PHE 213 H 0.31 0.09 -0.05 -0.55 8.34 8.14 2qkkR1 PHE 213 HA 0.30 0.07 0.24 -0.75 4.62 4.48 2qkkR1 PHE 213 HB2 0.21 0.04 0.08 -0.04 3.15 3.44 2qkkR1 PHE 213 HB3 0.16 -0.11 0.02 -0.04 3.06 3.08 2qkkR1 PHE 213 HD2 0.38 -0.01 -0.05 -0.04 7.28 7.55 2qkkR1 PHE 213 HE2 0.26 0.01 -0.08 -0.04 7.38 7.54 2qkkR1 PHE 213 HZ 0.48 -0.04 -0.06 -0.04 7.32 7.66 2qkkR1 THR 214 H 0.20 -0.01 -0.39 -0.55 8.28 7.53 2qkkR1 THR 214 HA -0.20 -0.02 0.32 -0.75 4.39 3.74 2qkkR1 THR 214 HB -0.01 0.13 0.10 -0.04 4.32 4.49 2qkkR1 THR 214 HG23 -0.21 0.03 -0.07 -0.04 1.22 0.93 2qkkR1 ILE 215 H -0.12 0.38 -0.02 -0.55 8.25 7.94 2qkkR1 ILE 215 HA -0.69 0.01 0.28 -0.75 4.18 3.03 2qkkR1 ILE 215 HB -0.16 -0.05 0.19 -0.04 1.89 1.83 2qkkR1 ILE 215 HG12 0.07 -0.00 -0.02 -0.04 1.49 1.49 2qkkR1 ILE 215 HG13 0.04 0.09 0.04 -0.04 1.21 1.34 2qkkR1 ILE 215 HG23 -0.21 0.00 -0.17 -0.04 0.93 0.51 2qkkR1 ILE 215 HD13 0.14 0.04 -0.25 -0.04 0.88 0.77 2qkkR1 ASN 216 H -0.35 0.42 -0.01 -0.55 8.53 8.04 2qkkR1 ASN 216 HA -0.72 -0.01 0.33 -0.75 4.76 3.60 2qkkR1 ASN 216 HB2 -0.55 0.03 -0.12 -0.04 2.88 2.20 2qkkR1 ASN 216 HB3 -2.11 -0.02 -0.12 -0.04 2.79 0.50 2qkkR1 ASN 216 HD21 -0.25 0.03 -0.01 -0.04 7.03 6.75 2qkkR1 ASN 216 HD22 -0.27 -0.06 -0.07 -0.04 7.74 7.30 2qkkR1 GLY 217 H -0.39 0.67 -0.57 -0.55 8.43 7.59 2qkkR1 GLY 217 HA2 -0.12 -0.14 0.53 -0.51 4.01 3.78 2qkkR1 GLY 217 HA3 0.01 0.01 0.42 -0.51 4.01 3.94 2qkkR1 ILE 218 H -0.06 0.40 0.22 -0.55 8.25 8.26 2qkkR1 ILE 218 HA -0.08 -0.07 0.33 -0.75 4.18 3.60 2qkkR1 ILE 218 HB -0.19 -0.08 0.12 -0.04 1.89 1.70 2qkkR1 ILE 218 HG12 -0.04 0.01 -0.07 -0.04 1.49 1.34 2qkkR1 ILE 218 HG13 -0.18 0.07 -0.27 -0.04 1.21 0.78 2qkkR1 ILE 218 HG23 -1.29 0.09 0.00 -0.04 0.93 -0.31 2qkkR1 ILE 218 HD13 0.09 -0.01 0.05 -0.04 0.88 0.97 2qkkR1 THR 219 H -0.49 0.56 -0.20 -0.55 8.28 7.60 2qkkR1 THR 219 HA -0.20 0.16 0.65 -0.75 4.39 4.24 2qkkR1 THR 219 HB -0.16 0.00 0.05 -0.04 4.32 4.17 2qkkR1 THR 219 HG23 -0.45 0.04 0.00 -0.04 1.22 0.78 2qkkR1 ASN 220 H -0.49 0.29 -0.02 -0.55 8.53 7.77 2qkkR1 ASN 220 HA -0.24 0.27 1.18 -0.75 4.76 5.22 2qkkR1 ASN 220 HB2 -0.33 -0.02 -0.03 -0.04 2.88 2.45 2qkkR1 ASN 220 HB3 -0.63 0.05 0.21 -0.04 2.79 2.38 2qkkR1 ASN 220 HD21 -0.12 -0.02 0.00 -0.04 7.03 6.85 2qkkR1 ASN 220 HD22 -0.16 0.04 0.01 -0.04 7.74 7.59 2qkkR1 TRP 221 H -0.63 0.57 0.40 -0.55 7.97 7.76 2qkkR1 TRP 221 HA -0.74 0.02 0.43 -0.75 4.62 3.58 2qkkR1 TRP 221 HB2 -1.24 0.03 0.33 -0.04 3.23 2.31 2qkkR1 TRP 221 HB3 -2.30 -0.09 0.01 -0.04 3.23 0.80 2qkkR1 TRP 221 HD1 -0.39 -0.00 -0.02 -0.04 7.22 6.77 2qkkR1 TRP 221 HE1 -0.14 0.01 -0.02 -0.04 10.20 10.01 2qkkR1 TRP 221 HE3 -0.47 -0.05 -0.05 -0.04 7.59 6.98 2qkkR1 TRP 221 HZ2 -0.00 0.01 -0.04 -0.04 7.44 7.37 2qkkR1 TRP 221 HZ3 0.16 -0.07 -0.04 -0.04 7.13 7.14 2qkkR1 TRP 221 HH2 0.18 -0.06 -0.05 -0.04 7.19 7.22 2qkkR1 VAL 222 H -0.69 0.46 -0.05 -0.55 8.24 7.41 2qkkR1 VAL 222 HA -0.46 -0.10 0.32 -0.75 4.13 3.14 2qkkR1 VAL 222 HB -0.07 0.05 -0.11 -0.04 2.12 1.95 2qkkR1 VAL 222 HG13 0.09 -0.02 -0.06 -0.04 0.97 0.94 2qkkR1 VAL 222 HG23 -0.19 0.09 -0.11 -0.04 0.95 0.70 2qkkR1 GLN 223 H -0.30 0.26 -0.73 -0.55 8.47 7.16 2qkkR1 GLN 223 HA -0.12 0.02 0.26 -0.75 4.36 3.76 2qkkR1 GLN 223 HB2 -0.18 0.18 0.13 -0.04 2.15 2.23 2qkkR1 GLN 223 HB3 -0.11 -0.06 -0.01 -0.04 2.02 1.79 2qkkR1 GLN 223 HG2 -0.10 -0.05 0.02 -0.04 2.40 2.22 2qkkR1 GLN 223 HG3 -0.18 0.04 -0.10 -0.04 2.39 2.11 2qkkR1 GLN 223 HE21 -0.07 -0.06 0.05 -0.04 6.97 6.85 2qkkR1 GLN 223 HE22 -0.06 -0.02 0.05 -0.04 7.69 7.61 2qkkR1 GLY 224 H -0.33 0.55 -0.10 -0.55 8.43 8.00 2qkkR1 GLY 224 HA2 -0.12 0.12 0.56 -0.51 4.01 4.07 2qkkR1 GLY 224 HA3 -0.17 0.02 0.28 -0.51 4.01 3.62 2qkkR1 TRP 225 H -0.41 0.40 -0.05 -0.55 7.97 7.36 2qkkR1 TRP 225 HA -0.49 -0.04 0.41 -0.75 4.62 3.74 2qkkR1 TRP 225 HB2 -1.14 0.11 0.12 -0.04 3.23 2.27 2qkkR1 TRP 225 HB3 -1.66 -0.06 0.03 -0.04 3.23 1.51 2qkkR1 TRP 225 HD1 -0.31 -0.04 -0.15 -0.04 7.22 6.68 2qkkR1 TRP 225 HE1 -0.37 -0.02 -0.05 -0.04 10.20 9.71 2qkkR1 TRP 225 HE3 -0.65 0.05 -0.06 -0.04 7.59 6.89 2qkkR1 TRP 225 HZ2 -0.61 -0.00 -0.03 -0.04 7.44 6.75 2qkkR1 TRP 225 HZ3 -1.81 -0.00 -0.07 -0.04 7.13 5.21 2qkkR1 TRP 225 HH2 -0.61 -0.02 -0.04 -0.04 7.19 6.47 2qkkR1 LYS 226 H -0.33 0.69 -0.19 -0.55 8.42 8.04 2qkkR1 LYS 226 HA 0.12 0.02 0.52 -0.75 4.32 4.22 2qkkR1 LYS 226 HB2 0.23 -0.02 0.13 -0.04 1.87 2.17 2qkkR1 LYS 226 HB3 0.11 -0.05 0.05 -0.04 1.79 1.86 2qkkR1 LYS 226 HG2 -0.06 0.16 -0.03 -0.04 1.46 1.49 2qkkR1 LYS 226 HG3 -0.01 0.08 -0.30 -0.04 1.46 1.19 2qkkR1 LYS 226 HD2 0.03 0.02 -0.03 -0.04 1.69 1.66 2qkkR1 LYS 226 HD3 0.09 -0.04 -0.01 -0.04 1.68 1.67 2qkkR1 LYS 226 HE2 0.05 0.00 -0.10 -0.04 2.99 2.91 2qkkR1 LYS 226 HE3 0.08 0.01 -0.04 -0.04 2.99 3.00 2qkkR1 LYS 227 H -0.10 0.29 -0.77 -0.55 8.42 7.28 2qkkR1 LYS 227 HA 0.03 0.20 0.93 -0.75 4.32 4.72 2qkkR1 LYS 227 HB2 -0.05 0.07 0.13 -0.04 1.87 1.98 2qkkR1 LYS 227 HB3 -0.01 -0.06 0.10 -0.04 1.79 1.78 2qkkR1 LYS 227 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 2qkkR1 LYS 227 HG3 -0.02 0.11 -0.13 -0.04 1.46 1.37 2qkkR1 LYS 227 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.61 2qkkR1 LYS 227 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 2qkkR1 LYS 227 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.95 2qkkR1 LYS 227 HE3 0.00 -0.01 0.04 -0.04 2.99 2.99 2qkkR1 ASN 228 H -0.04 0.15 0.08 -0.55 8.53 8.17 2qkkR1 ASN 228 HA 0.02 0.24 0.89 -0.75 4.76 5.15 2qkkR1 ASN 228 HB2 0.02 -0.01 0.10 -0.04 2.88 2.95 2qkkR1 ASN 228 HB3 0.00 0.06 -0.03 -0.04 2.79 2.78 2qkkR1 ASN 228 HD21 0.07 -0.21 -0.25 -0.04 7.03 6.60 2qkkR1 ASN 228 HD22 0.03 0.09 -0.10 -0.04 7.74 7.72 2qkkR1 GLY 229 H 0.09 0.14 -0.11 -0.55 8.43 8.01 2qkkR1 GLY 229 HA2 0.29 0.03 0.27 -0.51 4.01 4.09 2qkkR1 GLY 229 HA3 0.13 0.12 0.50 -0.51 4.01 4.25 2qkkR1 TRP 230 H -0.07 0.63 0.17 -0.55 7.97 8.15 2qkkR1 TRP 230 HA -0.14 -0.08 0.38 -0.75 4.62 4.03 2qkkR1 TRP 230 HB2 -0.09 0.12 -0.07 -0.04 3.23 3.15 2qkkR1 TRP 230 HB3 -0.24 -0.11 0.16 -0.04 3.23 2.99 2qkkR1 TRP 230 HD1 0.02 -0.12 -0.10 -0.04 7.22 6.97 2qkkR1 TRP 230 HE1 0.06 0.05 -0.03 -0.04 10.20 10.24 2qkkR1 TRP 230 HE3 -0.31 -0.07 -0.01 -0.04 7.59 7.16 2qkkR1 TRP 230 HZ2 0.11 0.07 -0.06 -0.04 7.44 7.52 2qkkR1 TRP 230 HZ3 0.10 -0.08 -0.03 -0.04 7.13 7.09 2qkkR1 TRP 230 HH2 0.19 0.02 -0.11 -0.04 7.19 7.24 2qkkR1 LYS 231 H -0.03 0.04 -0.24 -0.55 8.42 7.63 2qkkR1 LYS 231 HA -0.05 0.18 0.59 -0.75 4.32 4.29 2qkkR1 LYS 231 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.88 2qkkR1 LYS 231 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 2qkkR1 LYS 231 HG2 0.03 0.18 -0.33 -0.04 1.46 1.30 2qkkR1 LYS 231 HG3 0.03 0.18 -0.24 -0.04 1.46 1.39 2qkkR1 LYS 231 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 2qkkR1 LYS 231 HD3 0.01 -0.13 0.05 -0.04 1.68 1.57 2qkkR1 LYS 231 HE2 0.01 -0.09 0.06 -0.04 2.99 2.92 2qkkR1 LYS 231 HE3 -0.00 0.52 0.20 -0.04 2.99 3.66 2qkkR1 THR 232 H -0.03 0.11 0.06 -0.55 8.28 7.87 2qkkR1 THR 232 HA 0.01 0.16 0.49 -0.75 4.39 4.31 2qkkR1 THR 232 HB -0.11 0.27 -0.23 -0.04 4.32 4.21 2qkkR1 THR 232 HG23 -0.05 -0.17 -0.19 -0.04 1.22 0.77 2qkkR1 SER 233 H -0.04 0.21 0.11 -0.55 8.46 8.19 2qkkR1 SER 233 HA -0.02 0.18 0.55 -0.75 4.49 4.45 2qkkR1 SER 233 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 2qkkR1 SER 233 HB3 -0.02 0.07 0.17 -0.04 3.93 4.10 2qkkR1 ALA 234 H -0.03 -0.16 -0.68 -0.55 8.40 6.99 2qkkR1 ALA 234 HA -0.01 0.24 0.57 -0.75 4.34 4.39 2qkkR1 ALA 234 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 2qkkR1 GLY 235 H -0.02 0.19 -0.13 -0.55 8.43 7.93 2qkkR1 GLY 235 HA2 -0.01 0.04 0.35 -0.51 4.01 3.87 2qkkR1 GLY 235 HA3 -0.01 0.17 0.34 -0.51 4.01 4.01 2qkkR1 LYS 236 H -0.03 0.05 -0.92 -0.55 8.42 6.96 2qkkR1 LYS 236 HA -0.03 0.07 0.42 -0.75 4.32 4.03 2qkkR1 LYS 236 HB2 -0.04 -0.13 -0.04 -0.04 1.87 1.62 2qkkR1 LYS 236 HB3 -0.03 0.07 -0.05 -0.04 1.79 1.73 2qkkR1 LYS 236 HG2 -0.02 0.05 0.01 -0.04 1.46 1.45 2qkkR1 LYS 236 HG3 -0.02 0.10 -0.01 -0.04 1.46 1.48 2qkkR1 LYS 236 HD2 -0.03 -0.07 -0.03 -0.04 1.69 1.52 2qkkR1 LYS 236 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2qkkR1 LYS 236 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2qkkR1 LYS 236 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 2qkkR1 GLU 237 H -0.03 0.10 0.21 -0.55 8.60 8.34 2qkkR1 GLU 237 HA -0.05 0.18 0.57 -0.75 4.29 4.23 2qkkR1 GLU 237 HB2 -0.03 -0.10 0.12 -0.04 2.09 2.04 2qkkR1 GLU 237 HB3 -0.02 0.07 0.12 -0.04 1.99 2.12 2qkkR1 GLU 237 HG2 0.00 0.16 0.14 -0.04 2.34 2.61 2qkkR1 GLU 237 HG3 -0.01 -0.01 0.21 -0.04 2.34 2.49 2qkkR1 VAL 238 H -0.17 0.34 0.04 -0.55 8.24 7.90 2qkkR1 VAL 238 HA -0.25 -0.02 0.34 -0.75 4.13 3.44 2qkkR1 VAL 238 HB -0.20 0.02 0.08 -0.04 2.12 1.99 2qkkR1 VAL 238 HG13 -0.50 -0.08 -0.19 -0.04 0.97 0.16 2qkkR1 VAL 238 HG23 -1.35 0.05 -0.01 -0.04 0.95 -0.40 2qkkR1 ILE 239 H -0.07 0.11 0.16 -0.55 8.25 7.90 2qkkR1 ILE 239 HA -0.01 0.22 0.50 -0.75 4.18 4.14 2qkkR1 ILE 239 HB 0.03 -0.08 0.05 -0.04 1.89 1.85 2qkkR1 ILE 239 HG12 -0.02 0.10 0.02 -0.04 1.49 1.54 2qkkR1 ILE 239 HG13 -0.04 0.00 0.07 -0.04 1.21 1.20 2qkkR1 ILE 239 HG23 0.01 0.00 0.03 -0.04 0.93 0.93 2qkkR1 ILE 239 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.81 2qkkR1 ASN 240 H 0.08 0.07 -0.23 -0.55 8.53 7.90 2qkkR1 ASN 240 HA 0.14 0.32 1.01 -0.75 4.76 5.48 2qkkR1 ASN 240 HB2 0.68 0.02 0.04 -0.04 2.88 3.58 2qkkR1 ASN 240 HB3 0.30 -0.03 0.13 -0.04 2.79 3.15 2qkkR1 ASN 240 HD21 0.13 -0.02 -0.11 -0.04 7.03 6.99 2qkkR1 ASN 240 HD22 0.18 0.03 -0.05 -0.04 7.74 7.86 2qkkR1 LYS 241 H 0.04 0.41 -0.34 -0.55 8.42 7.98 2qkkR1 LYS 241 HA 0.30 0.03 0.33 -0.75 4.32 4.23 2qkkR1 LYS 241 HB2 -0.04 0.12 0.07 -0.04 1.87 1.97 2qkkR1 LYS 241 HB3 -0.12 0.00 0.08 -0.04 1.79 1.71 2qkkR1 LYS 241 HG2 -0.54 -0.00 -0.26 -0.04 1.46 0.62 2qkkR1 LYS 241 HG3 -1.52 -0.04 -0.03 -0.04 1.46 -0.17 2qkkR1 LYS 241 HD2 -0.42 0.06 -0.00 -0.04 1.69 1.29 2qkkR1 LYS 241 HD3 -0.34 0.02 -0.03 -0.04 1.68 1.29 2qkkR1 LYS 241 HE2 -0.66 -0.01 -0.06 -0.04 2.99 2.22 2qkkR1 LYS 241 HE3 -1.89 -0.03 -0.06 -0.04 2.99 0.98 2qkkR1 GLU 242 H -0.00 0.18 -0.12 -0.55 8.60 8.12 2qkkR1 GLU 242 HA -0.04 0.09 0.33 -0.75 4.29 3.92 2qkkR1 GLU 242 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 2qkkR1 GLU 242 HB3 0.06 0.03 -0.05 -0.04 1.99 1.98 2qkkR1 GLU 242 HG2 0.03 0.03 -0.00 -0.04 2.34 2.36 2qkkR1 GLU 242 HG3 -0.02 0.02 0.04 -0.04 2.34 2.33 2qkkR1 ASP 243 H 0.11 0.06 -0.50 -0.55 8.40 7.52 2qkkR1 ASP 243 HA -0.02 0.13 0.43 -0.75 4.63 4.41 2qkkR1 ASP 243 HB2 0.03 0.11 0.12 -0.04 2.71 2.92 2qkkR1 ASP 243 HB3 -0.20 -0.01 -0.02 -0.04 2.70 2.43 2qkkR1 PHE 244 H 0.34 0.54 0.05 -0.55 8.34 8.71 2qkkR1 PHE 244 HA 0.10 0.03 0.48 -0.75 4.62 4.48 2qkkR1 PHE 244 HB2 0.41 0.08 0.11 -0.04 3.15 3.71 2qkkR1 PHE 244 HB3 0.42 0.00 -0.03 -0.04 3.06 3.42 2qkkR1 PHE 244 HD2 0.14 0.10 -0.02 -0.04 7.28 7.46 2qkkR1 PHE 244 HE2 -0.06 -0.03 0.06 -0.04 7.38 7.30 2qkkR1 PHE 244 HZ -1.08 0.02 -0.12 -0.04 7.32 6.10 2qkkR1 VAL 245 H 0.23 0.62 -0.11 -0.55 8.24 8.43 2qkkR1 VAL 245 HA 0.30 0.05 0.47 -0.75 4.13 4.19 2qkkR1 VAL 245 HB 0.01 0.06 0.03 -0.04 2.12 2.17 2qkkR1 VAL 245 HG13 0.06 0.00 -0.08 -0.04 0.97 0.90 2qkkR1 VAL 245 HG23 -0.18 0.07 -0.01 -0.04 0.95 0.79 2qkkR1 ALA 246 H 0.08 0.36 -0.22 -0.55 8.40 8.07 2qkkR1 ALA 246 HA 0.07 0.02 0.32 -0.75 4.34 4.00 2qkkR1 ALA 246 HB3 0.06 0.06 0.13 -0.04 1.41 1.62 2qkkR1 LEU 247 H 0.05 0.24 -0.46 -0.55 8.37 7.65 2qkkR1 LEU 247 HA 0.08 0.07 0.49 -0.75 4.35 4.23 2qkkR1 LEU 247 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.58 2qkkR1 LEU 247 HB3 0.06 0.04 0.18 -0.04 1.64 1.87 2qkkR1 LEU 247 HG 0.21 0.05 -0.32 -0.04 1.64 1.54 2qkkR1 LEU 247 HD13 0.32 0.00 -0.11 -0.04 0.93 1.11 2qkkR1 LEU 247 HD23 -0.08 -0.03 -0.01 -0.04 0.89 0.73 2qkkR1 GLU 248 H 0.18 0.59 0.08 -0.55 8.60 8.90 2qkkR1 GLU 248 HA 0.16 -0.02 0.34 -0.75 4.29 4.02 2qkkR1 GLU 248 HB2 0.23 -0.05 0.14 -0.04 2.09 2.37 2qkkR1 GLU 248 HB3 0.22 0.06 0.27 -0.04 1.99 2.50 2qkkR1 GLU 248 HG2 0.21 -0.05 -0.05 -0.04 2.34 2.40 2qkkR1 GLU 248 HG3 0.14 0.06 -0.44 -0.04 2.34 2.05 2qkkR1 ARG 249 H 0.12 0.55 -0.23 -0.55 8.46 8.35 2qkkR1 ARG 249 HA 0.09 -0.02 0.38 -0.75 4.34 4.03 2qkkR1 ARG 249 HB2 0.06 -0.00 -0.04 -0.04 1.90 1.88 2qkkR1 ARG 249 HB3 0.08 -0.08 0.05 -0.04 1.80 1.81 2qkkR1 ARG 249 HG2 0.08 0.23 0.02 -0.04 1.67 1.96 2qkkR1 ARG 249 HG3 0.08 0.02 0.02 -0.04 1.67 1.75 2qkkR1 ARG 249 HD2 0.05 -0.08 -0.04 -0.04 3.22 3.11 2qkkR1 ARG 249 HD3 0.06 -0.06 0.03 -0.04 3.22 3.21 2qkkR1 LEU 250 H 0.09 0.31 -0.15 -0.55 8.37 8.08 2qkkR1 LEU 250 HA 0.07 0.02 0.35 -0.75 4.35 4.03 2qkkR1 LEU 250 HB2 0.11 0.11 0.16 -0.04 1.64 1.98 2qkkR1 LEU 250 HB3 0.08 -0.06 -0.05 -0.04 1.64 1.57 2qkkR1 LEU 250 HG 0.08 0.15 0.16 -0.04 1.64 1.98 2qkkR1 LEU 250 HD13 0.09 -0.05 0.03 -0.04 0.93 0.97 2qkkR1 LEU 250 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 2qkkR1 THR 251 H 0.13 0.34 -0.29 -0.55 8.28 7.92 2qkkR1 THR 251 HA 0.12 -0.09 0.22 -0.75 4.39 3.88 2qkkR1 THR 251 HB 0.13 0.23 0.07 -0.04 4.32 4.71 2qkkR1 THR 251 HG23 0.18 -0.04 -0.05 -0.04 1.22 1.26 2qkkR1 GLN 252 H 0.08 0.35 -0.46 -0.55 8.47 7.90 2qkkR1 GLN 252 HA 0.06 -0.16 0.42 -0.75 4.36 3.92 2qkkR1 GLN 252 HB2 0.06 0.54 0.26 -0.04 2.15 2.97 2qkkR1 GLN 252 HB3 0.05 -0.06 -0.01 -0.04 2.02 1.95 2qkkR1 GLN 252 HG2 0.05 -0.07 0.04 -0.04 2.40 2.39 2qkkR1 GLN 252 HG3 0.05 -0.08 0.05 -0.04 2.39 2.37 2qkkR1 GLN 252 HE21 0.08 -0.05 -0.06 -0.04 6.97 6.90 2qkkR1 GLN 252 HE22 0.07 -0.05 -0.02 -0.04 7.69 7.65 2qkkR1 GLY 253 H 0.04 0.00 0.25 -0.55 8.43 8.17 2qkkR1 GLY 253 HA2 0.02 -0.09 0.36 -0.51 4.01 3.79 2qkkR1 GLY 253 HA3 0.02 0.05 0.52 -0.51 4.01 4.08 2qkkR1 MET 254 H 0.03 0.17 0.18 -0.55 8.47 8.30 2qkkR1 MET 254 HA 0.00 0.20 0.75 -0.75 4.52 4.72 2qkkR1 MET 254 HB2 0.04 0.36 -0.03 -0.04 2.15 2.47 2qkkR1 MET 254 HB3 -0.01 -0.21 -0.12 -0.04 2.03 1.65 2qkkR1 MET 254 HG2 0.02 0.25 -0.45 -0.04 2.63 2.41 2qkkR1 MET 254 HG3 0.03 0.06 -0.22 -0.04 2.56 2.38 2qkkR1 MET 254 HE3 -0.00 0.11 0.16 -0.04 2.10 2.32 2qkkR1 ASP 255 H -0.01 0.59 0.21 -0.55 8.40 8.65 2qkkR1 ASP 255 HA 0.05 0.14 0.90 -0.75 4.63 4.97 2qkkR1 ASP 255 HB2 0.01 0.02 0.01 -0.04 2.71 2.71 2qkkR1 ASP 255 HB3 0.01 -0.03 0.27 -0.04 2.70 2.92 2qkkR1 ILE 256 H -0.01 0.24 -0.04 -0.55 8.25 7.89 2qkkR1 ILE 256 HA -0.18 0.30 0.97 -0.75 4.18 4.52 2qkkR1 ILE 256 HB -0.63 -0.07 0.08 -0.04 1.89 1.23 2qkkR1 ILE 256 HG12 -0.05 0.02 -0.13 -0.04 1.49 1.29 2qkkR1 ILE 256 HG13 -0.13 -0.01 -0.08 -0.04 1.21 0.95 2qkkR1 ILE 256 HG23 -1.02 -0.01 -0.14 -0.04 0.93 -0.29 2qkkR1 ILE 256 HD13 -0.14 0.02 -0.24 -0.04 0.88 0.48 2qkkR1 GLN 257 H -0.18 0.49 0.14 -0.55 8.47 8.37 2qkkR1 GLN 257 HA -0.11 0.11 0.66 -0.75 4.36 4.26 2qkkR1 GLN 257 HB2 -0.37 -0.01 0.14 -0.04 2.15 1.87 2qkkR1 GLN 257 HB3 -0.29 -0.03 0.01 -0.04 2.02 1.67 2qkkR1 GLN 257 HG2 -0.27 0.03 -0.15 -0.04 2.40 1.97 2qkkR1 GLN 257 HG3 -0.74 0.03 -0.04 -0.04 2.39 1.59 2qkkR1 GLN 257 HE21 -0.08 -0.02 -0.04 -0.04 6.97 6.80 2qkkR1 GLN 257 HE22 -0.11 0.02 -0.07 -0.04 7.69 7.49 2qkkR1 TRP 258 H 0.15 0.26 0.11 -0.55 7.97 7.95 2qkkR1 TRP 258 HA -0.14 0.12 0.59 -0.75 4.62 4.44 2qkkR1 TRP 258 HB2 -0.09 -0.03 0.17 -0.04 3.23 3.23 2qkkR1 TRP 258 HB3 -0.08 -0.04 0.00 -0.04 3.23 3.08 2qkkR1 TRP 258 HD1 -0.06 0.07 0.08 -0.04 7.22 7.27 2qkkR1 TRP 258 HE1 -0.02 0.05 -0.04 -0.04 10.20 10.15 2qkkR1 TRP 258 HE3 -0.05 0.06 -0.02 -0.04 7.59 7.54 2qkkR1 TRP 258 HZ2 0.00 0.04 -0.10 -0.04 7.44 7.35 2qkkR1 TRP 258 HZ3 -0.03 -0.05 -0.07 -0.04 7.13 6.94 2qkkR1 TRP 258 HH2 -0.02 -0.01 -0.11 -0.04 7.19 7.01 2qkkR1 MET 259 H -0.16 0.51 0.25 -0.55 8.47 8.52 2qkkR1 MET 259 HA -0.05 0.11 0.83 -0.75 4.52 4.65 2qkkR1 MET 259 HB2 -0.71 0.06 -0.07 -0.04 2.15 1.40 2qkkR1 MET 259 HB3 -0.86 -0.08 -0.13 -0.04 2.03 0.92 2qkkR1 MET 259 HG2 -0.40 -0.01 -0.06 -0.04 2.63 2.12 2qkkR1 MET 259 HG3 -0.08 -0.00 0.01 -0.04 2.56 2.44 2qkkR1 MET 259 HE3 -0.02 -0.00 0.07 -0.04 2.10 2.11 2qkkR1 HIS 260 H 0.15 0.17 0.17 -0.55 8.41 8.36 2qkkR1 HIS 260 HA 0.11 0.31 1.05 -0.75 4.63 5.34 2qkkR1 HIS 260 HB2 0.03 0.00 -0.02 -0.04 3.26 3.24 2qkkR1 HIS 260 HB3 0.03 -0.01 0.09 -0.04 3.20 3.26 2qkkR1 HIS 260 HD2 0.04 -0.06 -0.24 -0.04 6.97 6.66 2qkkR1 HIS 260 HE1 0.03 -0.06 -0.24 -0.04 7.75 7.44 2qkkR1 VAL 261 H -0.53 0.31 0.09 -0.55 8.24 7.56 2qkkR1 VAL 261 HA -0.03 0.24 0.93 -0.75 4.13 4.52 2qkkR1 VAL 261 HB 0.00 0.04 0.03 -0.04 2.12 2.16 2qkkR1 VAL 261 HG13 0.21 -0.00 -0.26 -0.04 0.97 0.88 2qkkR1 VAL 261 HG23 0.01 -0.03 -0.21 -0.04 0.95 0.68 2qkkR1 PRO 262 HA 0.02 0.09 0.60 -0.51 4.44 4.63 2qkkR1 PRO 262 HB2 0.02 -0.05 0.06 -0.04 2.28 2.27 2qkkR1 PRO 262 HB3 0.06 0.09 0.14 -0.04 2.02 2.26 2qkkR1 PRO 262 HG2 0.06 0.07 0.08 -0.04 2.03 2.19 2qkkR1 PRO 262 HG3 0.14 0.07 0.03 -0.04 2.03 2.24 2qkkR1 PRO 262 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 2qkkR1 PRO 262 HD3 0.07 0.20 0.21 -0.04 3.65 4.09 2qkkR1 GLY 263 H -0.04 0.17 0.22 -0.55 8.43 8.24 2qkkR1 GLY 263 HA2 -0.09 0.13 0.80 -0.51 4.01 4.35 2qkkR1 GLY 263 HA3 -0.21 0.06 0.35 -0.51 4.01 3.70 2qkkR1 HIS 264 H -0.06 0.16 0.08 -0.55 8.41 8.05 2qkkR1 HIS 264 HA -0.01 0.04 0.28 -0.75 4.63 4.19 2qkkR1 HIS 264 HB2 0.01 0.16 -0.13 -0.04 3.26 3.27 2qkkR1 HIS 264 HB3 0.00 0.05 0.16 -0.04 3.20 3.37 2qkkR1 HIS 264 HD2 -0.00 0.01 0.03 -0.04 6.97 6.97 2qkkR1 HIS 264 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 2qkkR1 SER 265 H 0.02 -0.22 -1.45 -0.55 8.46 6.26 2qkkR1 SER 265 HA 0.03 0.13 0.30 -0.75 4.49 4.20 2qkkR1 SER 265 HB2 0.01 -0.07 0.12 -0.04 3.95 3.97 2qkkR1 SER 265 HB3 0.01 -0.02 -0.23 -0.04 3.93 3.65 2qkkR1 GLY 266 H 0.02 -0.09 0.11 -0.55 8.43 7.92 2qkkR1 GLY 266 HA2 0.02 0.21 0.59 -0.51 4.01 4.32 2qkkR1 GLY 266 HA3 -0.00 0.08 0.23 -0.51 4.01 3.81 2qkkR1 PHE 267 H 0.09 -0.01 0.12 -0.55 8.34 7.98 2qkkR1 PHE 267 HA -0.11 0.27 0.99 -0.75 4.62 5.02 2qkkR1 PHE 267 HB2 -0.09 0.02 0.09 -0.04 3.15 3.13 2qkkR1 PHE 267 HB3 -0.18 -0.07 0.01 -0.04 3.06 2.78 2qkkR1 PHE 267 HD2 -0.10 0.04 0.06 -0.04 7.28 7.24 2qkkR1 PHE 267 HE2 -0.05 0.05 0.01 -0.04 7.38 7.35 2qkkR1 PHE 267 HZ -0.04 0.05 0.00 -0.04 7.32 7.29 2qkkR1 ILE 268 H -0.10 0.00 0.14 -0.55 8.25 7.74 2qkkR1 ILE 268 HA -0.24 0.06 0.26 -0.75 4.18 3.52 2qkkR1 ILE 268 HB -0.48 0.04 -0.05 -0.04 1.89 1.36 2qkkR1 ILE 268 HG12 -0.93 -0.15 0.08 -0.04 1.49 0.45 2qkkR1 ILE 268 HG13 -0.43 0.11 0.05 -0.04 1.21 0.90 2qkkR1 ILE 268 HG23 -0.19 0.03 0.01 -0.04 0.93 0.74 2qkkR1 ILE 268 HD13 -0.04 0.05 0.14 -0.04 0.88 0.99 2qkkR1 GLY 269 H -0.87 0.15 -0.14 -0.55 8.43 7.02 2qkkR1 GLY 269 HA2 -1.30 0.06 0.27 -0.51 4.01 2.54 2qkkR1 GLY 269 HA3 -2.61 0.08 0.23 -0.51 4.01 1.20 2qkkR1 ASN 270 H -0.43 0.19 -0.17 -0.55 8.53 7.58 2qkkR1 ASN 270 HA -0.08 0.01 0.33 -0.75 4.76 4.26 2qkkR1 ASN 270 HB2 -0.06 0.02 0.06 -0.04 2.88 2.86 2qkkR1 ASN 270 HB3 -0.10 0.00 0.07 -0.04 2.79 2.73 2qkkR1 ASN 270 HD21 -0.05 -0.02 -0.04 -0.04 7.03 6.89 2qkkR1 ASN 270 HD22 -0.06 0.03 -0.38 -0.04 7.74 7.29 2qkkR1 GLU 271 H -0.20 0.25 -0.09 -0.55 8.60 8.02 2qkkR1 GLU 271 HA -0.09 -0.06 0.30 -0.75 4.29 3.69 2qkkR1 GLU 271 HB2 -0.21 0.07 0.12 -0.04 2.09 2.03 2qkkR1 GLU 271 HB3 -0.13 0.00 -0.10 -0.04 1.99 1.73 2qkkR1 GLU 271 HG2 -0.05 -0.03 -0.11 -0.04 2.34 2.11 2qkkR1 GLU 271 HG3 -0.08 -0.01 -0.30 -0.04 2.34 1.91 2qkkR1 GLU 272 H -0.41 0.48 -0.28 -0.55 8.60 7.85 2qkkR1 GLU 272 HA -0.20 0.03 0.40 -0.75 4.29 3.77 2qkkR1 GLU 272 HB2 -1.10 0.08 -0.05 -0.04 2.09 0.97 2qkkR1 GLU 272 HB3 -0.67 -0.00 -0.10 -0.04 1.99 1.18 2qkkR1 GLU 272 HG2 -0.51 -0.05 -0.10 -0.04 2.34 1.63 2qkkR1 GLU 272 HG3 -0.83 -0.02 -0.09 -0.04 2.34 1.36 2qkkR1 ALA 273 H -0.21 0.57 -0.09 -0.55 8.40 8.12 2qkkR1 ALA 273 HA 0.04 0.01 0.31 -0.75 4.34 3.94 2qkkR1 ALA 273 HB3 0.03 -0.02 -0.11 -0.04 1.41 1.26 2qkkR1 ASP 274 H -0.06 0.93 -0.06 -0.55 8.40 8.66 2qkkR1 ASP 274 HA 0.00 -0.00 0.30 -0.75 4.63 4.18 2qkkR1 ASP 274 HB2 -0.03 -0.10 0.00 -0.04 2.71 2.54 2qkkR1 ASP 274 HB3 -0.03 0.16 0.09 -0.04 2.70 2.88 2qkkR1 ARG 275 H -0.04 0.67 -0.09 -0.55 8.46 8.44 2qkkR1 ARG 275 HA -0.00 -0.02 0.34 -0.75 4.34 3.90 2qkkR1 ARG 275 HB2 -0.04 0.05 0.10 -0.04 1.90 1.97 2qkkR1 ARG 275 HB3 -0.03 0.09 0.07 -0.04 1.80 1.89 2qkkR1 ARG 275 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.62 2qkkR1 ARG 275 HG3 -0.01 -0.04 -0.00 -0.04 1.67 1.58 2qkkR1 ARG 275 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 2qkkR1 ARG 275 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.06 2qkkR1 LEU 276 H 0.01 0.47 -0.34 -0.55 8.37 7.96 2qkkR1 LEU 276 HA 0.04 0.04 0.42 -0.75 4.35 4.10 2qkkR1 LEU 276 HB2 0.06 0.06 0.18 -0.04 1.64 1.89 2qkkR1 LEU 276 HB3 0.07 0.13 0.01 -0.04 1.64 1.80 2qkkR1 LEU 276 HG 0.08 -0.06 -0.06 -0.04 1.64 1.56 2qkkR1 LEU 276 HD13 0.17 -0.01 -0.17 -0.04 0.93 0.88 2qkkR1 LEU 276 HD23 0.08 0.00 -0.26 -0.04 0.89 0.67 2qkkR1 ALA 277 H 0.03 0.56 -0.10 -0.55 8.40 8.35 2qkkR1 ALA 277 HA 0.04 0.23 -0.23 -0.75 4.34 3.62 2qkkR1 ALA 277 HB3 0.03 -0.01 -0.32 -0.04 1.41 1.08 2qkkR1 ARG 278 H 0.02 0.59 -0.31 -0.55 8.46 8.21 2qkkR1 ARG 278 HA 0.02 -0.05 0.36 -0.75 4.34 3.91 2qkkR1 ARG 278 HB2 0.02 0.17 0.08 -0.04 1.90 2.13 2qkkR1 ARG 278 HB3 0.02 -0.02 -0.03 -0.04 1.80 1.73 2qkkR1 ARG 278 HG2 0.02 -0.08 -0.02 -0.04 1.67 1.55 2qkkR1 ARG 278 HG3 0.03 -0.05 -0.06 -0.04 1.67 1.54 2qkkR1 ARG 278 HD2 0.03 -0.10 -0.06 -0.04 3.22 3.05 2qkkR1 ARG 278 HD3 0.02 0.09 -0.14 -0.04 3.22 3.15 2qkkR1 GLU 279 H 0.02 0.40 -0.26 -0.55 8.60 8.21 2qkkR1 GLU 279 HA 0.02 0.00 0.39 -0.75 4.29 3.95 2qkkR1 GLU 279 HB2 0.03 0.16 0.14 -0.04 2.09 2.38 2qkkR1 GLU 279 HB3 0.03 -0.05 0.17 -0.04 1.99 2.09 2qkkR1 GLU 279 HG2 0.02 0.25 0.11 -0.04 2.34 2.68 2qkkR1 GLU 279 HG3 0.03 -0.09 0.01 -0.04 2.34 2.24 2qkkR1 GLY 280 H 0.03 0.07 -1.67 -0.55 8.43 6.31 2qkkR1 GLY 280 HA2 0.03 0.09 0.34 -0.51 4.01 3.95 2qkkR1 GLY 280 HA3 0.03 -0.02 0.19 -0.51 4.01 3.70 2qkkR1 ALA 281 H 0.02 0.68 -0.09 -0.55 8.40 8.47 2qkkR1 ALA 281 HA 0.02 0.10 0.74 -0.75 4.34 4.44 2qkkR1 ALA 281 HB3 0.02 -0.02 -0.13 -0.04 1.41 1.24 2qkkR1 LYS 282 H 0.01 0.06 -0.01 -0.55 8.42 7.94 2qkkR1 LYS 282 HA 0.01 0.10 0.25 -0.75 4.32 3.93