============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 6 0.900 46.948 37.444 161.817 -99.200 -91.000 TYR 25 0.840 39.140 51.225 125.962 -99.200 -91.000 HIS 29 0.900 45.108 58.711 130.975 -99.200 -91.000 PHE 36 1.000 48.139 43.908 139.589 -99.200 -91.000 PHE 63 1.000 53.992 32.701 147.973 -99.200 -91.000 PHE 89 1.000 37.218 47.192 148.824 -99.200 -91.000 TYR 98 0.840 28.852 59.825 135.124 -99.200 -91.000 HIS 130 0.900 29.312 39.168 158.812 -99.200 -91.000 TYR 133 0.840 40.801 50.329 158.536 -99.200 -91.000 PHE 137 1.000 45.167 54.276 147.761 -99.200 -91.000 TYR 147 0.840 37.615 69.292 145.664 -99.200 -91.000 HIS 167 0.900 48.136 64.899 154.339 -99.200 -91.000 PHE 169 1.000 44.222 64.116 154.785 -99.200 -91.000 TRP 170 1.040 43.837 58.263 161.501 -99.200 -91.000 TRP6 170 1.020 45.849 58.843 160.410 -99.200 -91.000 TYR 197 0.840 42.148 45.147 160.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7wA1 VAL 183 HA -0.01 -0.11 0.21 -0.75 4.13 3.47 1u7wA1 VAL 183 HB -0.00 -0.05 0.02 -0.04 2.12 2.05 1u7wA1 VAL 183 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.92 1u7wA1 VAL 183 HG23 -0.00 0.00 -0.23 -0.04 0.95 0.68 1u7wA1 ASN 184 H -0.03 0.05 0.09 -0.55 8.53 8.09 1u7wA1 ASN 184 HA -0.04 0.11 0.40 -0.75 4.76 4.48 1u7wA1 ASN 184 HB2 -0.04 -0.06 0.14 -0.04 2.88 2.88 1u7wA1 ASN 184 HB3 -0.06 0.00 -0.01 -0.04 2.79 2.69 1u7wA1 ASN 184 HD21 -0.20 -0.01 0.04 -0.04 7.03 6.82 1u7wA1 ASN 184 HD22 -0.14 0.02 0.05 -0.04 7.74 7.63 1u7wA1 ASP 185 H -0.02 0.48 0.34 -0.55 8.40 8.65 1u7wA1 ASP 185 HA 0.04 0.15 0.85 -0.75 4.63 4.91 1u7wA1 ASP 185 HB2 0.04 -0.05 0.11 -0.04 2.71 2.76 1u7wA1 ASP 185 HB3 0.01 0.05 -0.21 -0.04 2.70 2.51 1u7wA1 LEU 186 H -0.05 0.81 0.37 -0.55 8.37 8.95 1u7wA1 LEU 186 HA -0.25 0.16 0.83 -0.75 4.35 4.33 1u7wA1 LEU 186 HB2 -0.11 0.06 -0.03 -0.04 1.64 1.52 1u7wA1 LEU 186 HB3 -0.18 -0.07 0.18 -0.04 1.64 1.53 1u7wA1 LEU 186 HG -0.04 -0.01 -0.02 -0.04 1.64 1.53 1u7wA1 LEU 186 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.84 1u7wA1 LEU 186 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.79 1u7wA1 LYS 187 H -0.02 0.09 -0.42 -0.55 8.42 7.51 1u7wA1 LYS 187 HA -0.08 0.59 0.19 -0.75 4.32 4.26 1u7wA1 LYS 187 HB2 0.08 -0.03 -0.09 -0.04 1.87 1.79 1u7wA1 LYS 187 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 1u7wA1 LYS 187 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.37 1u7wA1 LYS 187 HG3 -0.03 -0.09 -0.05 -0.04 1.46 1.24 1u7wA1 LYS 187 HD2 0.02 0.23 -0.53 -0.04 1.69 1.36 1u7wA1 LYS 187 HD3 0.09 -0.03 -0.24 -0.04 1.68 1.47 1u7wA1 LYS 187 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1u7wA1 LYS 187 HE3 0.05 -0.01 -0.07 -0.04 2.99 2.91 1u7wA1 HIS 188 H -0.70 0.01 -0.59 -0.55 8.41 6.57 1u7wA1 HIS 188 HA -0.01 0.20 0.76 -0.75 4.63 4.83 1u7wA1 HIS 188 HB2 0.01 0.01 0.04 -0.04 3.26 3.28 1u7wA1 HIS 188 HB3 0.00 -0.02 -0.01 -0.04 3.20 3.12 1u7wA1 HIS 188 HD2 0.04 0.00 -0.13 -0.04 6.97 6.83 1u7wA1 HIS 188 HE1 -0.00 0.42 0.14 -0.04 7.75 8.27 1u7wA1 LEU 189 H -0.46 0.48 -0.05 -0.55 8.37 7.79 1u7wA1 LEU 189 HA -0.10 0.09 0.72 -0.75 4.35 4.32 1u7wA1 LEU 189 HB2 -0.24 0.14 0.19 -0.04 1.64 1.69 1u7wA1 LEU 189 HB3 -0.18 -0.04 -0.08 -0.04 1.64 1.29 1u7wA1 LEU 189 HG -0.34 -0.05 0.01 -0.04 1.64 1.23 1u7wA1 LEU 189 HD13 -0.14 -0.01 0.01 -0.04 0.93 0.75 1u7wA1 LEU 189 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.73 1u7wA1 ASN 190 H -0.06 0.16 0.27 -0.55 8.53 8.34 1u7wA1 ASN 190 HA -0.04 0.28 0.95 -0.75 4.76 5.19 1u7wA1 ASN 190 HB2 -0.01 -0.05 0.36 -0.04 2.88 3.14 1u7wA1 ASN 190 HB3 -0.01 0.03 0.13 -0.04 2.79 2.91 1u7wA1 ASN 190 HD21 0.00 -0.10 0.03 -0.04 7.03 6.93 1u7wA1 ASN 190 HD22 0.01 0.19 0.08 -0.04 7.74 7.97 1u7wA1 ILE 191 H -0.05 0.51 0.07 -0.55 8.25 8.22 1u7wA1 ILE 191 HA -0.05 0.26 1.13 -0.75 4.18 4.77 1u7wA1 ILE 191 HB -0.07 -0.04 -0.07 -0.04 1.89 1.66 1u7wA1 ILE 191 HG12 -0.13 0.03 -0.34 -0.04 1.49 1.01 1u7wA1 ILE 191 HG13 -0.10 -0.03 -0.47 -0.04 1.21 0.57 1u7wA1 ILE 191 HG23 -0.08 -0.00 -0.21 -0.04 0.93 0.60 1u7wA1 ILE 191 HD13 -0.10 0.00 -0.13 -0.04 0.88 0.61 1u7wA1 MET 192 H -0.01 0.56 0.37 -0.55 8.47 8.83 1u7wA1 MET 192 HA -0.05 0.22 1.06 -0.75 4.52 5.00 1u7wA1 MET 192 HB2 0.08 0.06 0.04 -0.04 2.15 2.29 1u7wA1 MET 192 HB3 0.20 -0.03 0.21 -0.04 2.03 2.37 1u7wA1 MET 192 HG2 0.04 -0.07 -0.19 -0.04 2.63 2.37 1u7wA1 MET 192 HG3 0.04 0.03 0.01 -0.04 2.56 2.60 1u7wA1 MET 192 HE3 0.06 0.02 -0.13 -0.04 2.10 2.01 1u7wA1 ILE 193 H -0.13 0.81 0.46 -0.55 8.25 8.84 1u7wA1 ILE 193 HA -0.38 0.24 1.14 -0.75 4.18 4.43 1u7wA1 ILE 193 HB -0.19 -0.04 0.02 -0.04 1.89 1.64 1u7wA1 ILE 193 HG12 -0.16 0.03 -0.19 -0.04 1.49 1.13 1u7wA1 ILE 193 HG13 -0.14 -0.04 -0.64 -0.04 1.21 0.35 1u7wA1 ILE 193 HG23 -0.19 0.01 -0.11 -0.04 0.93 0.61 1u7wA1 ILE 193 HD13 -0.11 -0.01 -0.25 -0.04 0.88 0.47 1u7wA1 THR 194 H -0.32 0.50 0.47 -0.55 8.28 8.38 1u7wA1 THR 194 HA -0.08 0.45 1.17 -0.75 4.39 5.17 1u7wA1 THR 194 HB 0.00 0.03 0.10 -0.04 4.32 4.41 1u7wA1 THR 194 HG23 0.06 0.03 -0.09 -0.04 1.22 1.17 1u7wA1 ALA 195 H -0.02 0.64 0.35 -0.55 8.40 8.83 1u7wA1 ALA 195 HA -0.04 0.02 0.55 -0.75 4.34 4.12 1u7wA1 ALA 195 HB3 0.08 0.02 -0.20 -0.04 1.41 1.27 1u7wA1 GLY 196 H 0.02 -0.04 0.07 -0.55 8.43 7.94 1u7wA1 GLY 196 HA2 0.01 -0.10 0.15 -0.51 4.01 3.56 1u7wA1 GLY 196 HA3 0.04 0.28 0.42 -0.51 4.01 4.24 1u7wA1 PRO 197 HA 0.01 0.16 0.61 -0.51 4.44 4.71 1u7wA1 PRO 197 HB2 0.01 0.06 0.13 -0.04 2.28 2.44 1u7wA1 PRO 197 HB3 0.02 -0.04 0.01 -0.04 2.02 1.97 1u7wA1 PRO 197 HG2 -0.02 0.05 -0.05 -0.04 2.03 1.97 1u7wA1 PRO 197 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1u7wA1 PRO 197 HD2 -0.00 0.22 -0.05 -0.04 3.68 3.81 1u7wA1 PRO 197 HD3 0.00 0.04 -0.02 -0.04 3.65 3.63 1u7wA1 THR 198 H 0.01 0.22 0.29 -0.55 8.28 8.26 1u7wA1 THR 198 HA -0.02 0.33 0.99 -0.75 4.39 4.93 1u7wA1 THR 198 HB -0.01 -0.04 -0.01 -0.04 4.32 4.22 1u7wA1 THR 198 HG23 0.00 0.01 -0.36 -0.04 1.22 0.84 1u7wA1 ARG 199 H -0.05 0.91 0.43 -0.55 8.46 9.19 1u7wA1 ARG 199 HA 0.01 0.32 1.23 -0.75 4.34 5.15 1u7wA1 ARG 199 HB2 -0.21 -0.02 0.17 -0.04 1.90 1.80 1u7wA1 ARG 199 HB3 -0.37 -0.02 -0.04 -0.04 1.80 1.32 1u7wA1 ARG 199 HG2 -0.25 0.04 -0.13 -0.04 1.67 1.30 1u7wA1 ARG 199 HG3 -0.19 -0.00 -0.17 -0.04 1.67 1.27 1u7wA1 ARG 199 HD2 -0.43 -0.01 -0.00 -0.04 3.22 2.73 1u7wA1 ARG 199 HD3 -1.53 -0.01 -0.07 -0.04 3.22 1.58 1u7wA1 GLU 200 H 0.08 0.54 0.30 -0.55 8.60 8.98 1u7wA1 GLU 200 HA 0.03 0.13 0.94 -0.75 4.29 4.63 1u7wA1 GLU 200 HB2 0.07 -0.02 0.32 -0.04 2.09 2.41 1u7wA1 GLU 200 HB3 0.05 -0.06 0.21 -0.04 1.99 2.15 1u7wA1 GLU 200 HG2 0.05 0.01 0.02 -0.04 2.34 2.38 1u7wA1 GLU 200 HG3 0.05 0.25 -0.02 -0.04 2.34 2.57 1u7wA1 PRO 201 HA 0.12 0.14 0.64 -0.51 4.44 4.83 1u7wA1 PRO 201 HB2 0.04 0.03 0.03 -0.04 2.28 2.33 1u7wA1 PRO 201 HB3 0.04 0.07 0.05 -0.04 2.02 2.14 1u7wA1 PRO 201 HG2 0.02 -0.00 0.06 -0.04 2.03 2.07 1u7wA1 PRO 201 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1u7wA1 PRO 201 HD2 0.02 -0.01 0.32 -0.04 3.68 3.96 1u7wA1 PRO 201 HD3 0.00 0.29 0.16 -0.04 3.65 4.06 1u7wA1 LEU 202 H 0.06 0.77 0.44 -0.55 8.37 9.10 1u7wA1 LEU 202 HA 0.03 0.13 0.84 -0.75 4.35 4.59 1u7wA1 LEU 202 HB2 0.02 0.00 -0.02 -0.04 1.64 1.60 1u7wA1 LEU 202 HB3 0.01 -0.03 0.14 -0.04 1.64 1.72 1u7wA1 LEU 202 HG 0.04 0.02 -0.25 -0.04 1.64 1.41 1u7wA1 LEU 202 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.73 1u7wA1 LEU 202 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 1u7wA1 ASP 203 H 0.04 0.27 0.25 -0.55 8.40 8.41 1u7wA1 ASP 203 HA 0.02 0.30 0.18 -0.75 4.63 4.37 1u7wA1 ASP 203 HB2 0.01 0.03 -0.05 -0.04 2.71 2.66 1u7wA1 ASP 203 HB3 0.01 0.23 0.44 -0.04 2.70 3.34 1u7wA1 PRO 204 HA 0.02 0.12 0.38 -0.51 4.44 4.46 1u7wA1 PRO 204 HB2 0.02 -0.09 0.00 -0.04 2.28 2.17 1u7wA1 PRO 204 HB3 0.01 0.05 0.11 -0.04 2.02 2.16 1u7wA1 PRO 204 HG2 0.01 -0.02 0.11 -0.04 2.03 2.09 1u7wA1 PRO 204 HG3 0.01 0.14 0.01 -0.04 2.03 2.15 1u7wA1 PRO 204 HD2 0.01 -0.04 -0.29 -0.04 3.68 3.33 1u7wA1 PRO 204 HD3 0.01 0.36 -0.26 -0.04 3.65 3.72 1u7wA1 VAL 205 H 0.03 -0.07 -0.51 -0.55 8.24 7.15 1u7wA1 VAL 205 HA 0.06 0.33 1.17 -0.75 4.13 4.94 1u7wA1 VAL 205 HB 0.03 0.02 -0.02 -0.04 2.12 2.11 1u7wA1 VAL 205 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1u7wA1 VAL 205 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.88 1u7wA1 ARG 206 H 0.03 -0.01 0.00 -0.55 8.46 7.93 1u7wA1 ARG 206 HA -0.04 0.17 0.67 -0.75 4.34 4.39 1u7wA1 ARG 206 HB2 -0.00 -0.05 0.01 -0.04 1.90 1.82 1u7wA1 ARG 206 HB3 -0.05 0.07 0.02 -0.04 1.80 1.80 1u7wA1 ARG 206 HG2 -0.03 0.04 -0.05 -0.04 1.67 1.59 1u7wA1 ARG 206 HG3 -0.00 -0.07 0.01 -0.04 1.67 1.56 1u7wA1 ARG 206 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 1u7wA1 ARG 206 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.15 1u7wA1 TYR 207 H -0.28 0.28 0.22 -0.55 8.29 7.96 1u7wA1 TYR 207 HA -0.00 0.14 0.78 -0.75 4.56 4.72 1u7wA1 TYR 207 HB2 -0.00 -0.03 -0.24 -0.04 3.06 2.75 1u7wA1 TYR 207 HB3 -0.00 0.04 -0.31 -0.04 2.98 2.66 1u7wA1 TYR 207 HD2 -0.01 0.13 -0.35 -0.04 7.15 6.88 1u7wA1 TYR 207 HE2 -0.01 0.00 -0.10 -0.04 6.85 6.70 1u7wA1 ILE 208 H 0.17 0.53 0.28 -0.55 8.25 8.69 1u7wA1 ILE 208 HA -0.01 0.17 0.91 -0.75 4.18 4.49 1u7wA1 ILE 208 HB 0.03 0.01 0.03 -0.04 1.89 1.92 1u7wA1 ILE 208 HG12 0.03 -0.02 0.08 -0.04 1.49 1.53 1u7wA1 ILE 208 HG13 -0.01 0.03 0.13 -0.04 1.21 1.32 1u7wA1 ILE 208 HG23 0.07 0.04 0.06 -0.04 0.93 1.06 1u7wA1 ILE 208 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 1u7wA1 SER 209 H 0.02 0.29 0.26 -0.55 8.46 8.48 1u7wA1 SER 209 HA 0.06 0.08 0.65 -0.75 4.49 4.53 1u7wA1 SER 209 HB2 0.24 0.11 -0.09 -0.04 3.95 4.18 1u7wA1 SER 209 HB3 0.21 -0.05 -0.16 -0.04 3.93 3.89 1u7wA1 ASP 210 H 0.01 0.19 0.25 -0.55 8.40 8.31 1u7wA1 ASP 210 HA -0.06 0.13 0.79 -0.75 4.63 4.74 1u7wA1 ASP 210 HB2 0.02 0.10 0.08 -0.04 2.71 2.86 1u7wA1 ASP 210 HB3 0.03 0.05 0.04 -0.04 2.70 2.79 1u7wA1 HIS 211 H 0.06 0.13 0.17 -0.55 8.41 8.22 1u7wA1 HIS 211 HA 0.03 0.14 0.64 -0.75 4.63 4.68 1u7wA1 HIS 211 HB2 0.02 -0.02 0.18 -0.04 3.26 3.41 1u7wA1 HIS 211 HB3 0.02 -0.02 0.02 -0.04 3.20 3.17 1u7wA1 HIS 211 HD2 0.02 -0.01 0.06 -0.04 6.97 6.99 1u7wA1 HIS 211 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 1u7wA1 SER 212 H 0.10 0.36 0.17 -0.55 8.46 8.54 1u7wA1 SER 212 HA 0.04 -0.01 0.40 -0.75 4.49 4.17 1u7wA1 SER 212 HB2 0.04 0.23 -0.10 -0.04 3.95 4.07 1u7wA1 SER 212 HB3 0.02 0.07 -0.18 -0.04 3.93 3.80 1u7wA1 SER 213 H 0.00 0.05 0.19 -0.55 8.46 8.16 1u7wA1 SER 213 HA -0.03 0.31 0.87 -0.75 4.49 4.89 1u7wA1 SER 213 HB2 -0.05 0.09 0.11 -0.04 3.95 4.06 1u7wA1 SER 213 HB3 -0.02 0.08 0.06 -0.04 3.93 4.01 1u7wA1 GLY 214 H -0.01 -0.01 0.06 -0.55 8.43 7.92 1u7wA1 GLY 214 HA2 0.03 -0.16 0.31 -0.51 4.01 3.68 1u7wA1 GLY 214 HA3 -0.05 0.32 0.47 -0.51 4.01 4.24 1u7wA1 LYS 215 H -0.03 0.00 -0.23 -0.55 8.42 7.60 1u7wA1 LYS 215 HA -0.02 0.18 0.26 -0.75 4.32 3.98 1u7wA1 LYS 215 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.83 1u7wA1 LYS 215 HB3 0.00 0.05 -0.10 -0.04 1.79 1.70 1u7wA1 LYS 215 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1u7wA1 LYS 215 HG3 -0.03 0.07 -0.03 -0.04 1.46 1.42 1u7wA1 LYS 215 HD2 -0.06 0.03 -0.07 -0.04 1.69 1.54 1u7wA1 LYS 215 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 1u7wA1 LYS 215 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1u7wA1 LYS 215 HE3 -0.05 0.07 -0.03 -0.04 2.99 2.94 1u7wA1 MET 216 H -0.01 0.06 -0.05 -0.55 8.47 7.92 1u7wA1 MET 216 HA 0.01 0.11 0.33 -0.75 4.52 4.20 1u7wA1 MET 216 HB2 -0.02 -0.00 0.07 -0.04 2.15 2.16 1u7wA1 MET 216 HB3 -0.14 -0.05 0.05 -0.04 2.03 1.85 1u7wA1 MET 216 HG2 -0.20 0.06 -0.07 -0.04 2.63 2.37 1u7wA1 MET 216 HG3 -0.22 0.04 -0.23 -0.04 2.56 2.10 1u7wA1 MET 216 HE3 0.06 0.02 -0.13 -0.04 2.10 2.01 1u7wA1 GLY 217 H -0.04 -0.04 -0.33 -0.55 8.43 7.48 1u7wA1 GLY 217 HA2 -0.13 0.10 0.28 -0.51 4.01 3.75 1u7wA1 GLY 217 HA3 -0.02 0.02 0.19 -0.51 4.01 3.69 1u7wA1 PHE 218 H 0.38 0.56 -0.07 -0.55 8.34 8.66 1u7wA1 PHE 218 HA -0.04 0.06 0.39 -0.75 4.62 4.28 1u7wA1 PHE 218 HB2 -0.03 0.03 0.07 -0.04 3.15 3.18 1u7wA1 PHE 218 HB3 -0.03 0.02 -0.04 -0.04 3.06 2.97 1u7wA1 PHE 218 HD2 -0.04 0.09 -0.04 -0.04 7.28 7.26 1u7wA1 PHE 218 HE2 -0.03 0.00 -0.26 -0.04 7.38 7.05 1u7wA1 PHE 218 HZ -0.03 0.04 -0.15 -0.04 7.32 7.14 1u7wA1 ALA 219 H 0.09 0.55 -0.24 -0.55 8.40 8.26 1u7wA1 ALA 219 HA 0.05 0.01 0.39 -0.75 4.34 4.04 1u7wA1 ALA 219 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 1u7wA1 ILE 220 H -0.01 0.46 -0.15 -0.55 8.25 8.00 1u7wA1 ILE 220 HA 0.00 0.15 0.52 -0.75 4.18 4.10 1u7wA1 ILE 220 HB -0.05 0.07 0.03 -0.04 1.89 1.90 1u7wA1 ILE 220 HG12 0.05 -0.01 -0.00 -0.04 1.49 1.49 1u7wA1 ILE 220 HG13 0.01 0.12 0.04 -0.04 1.21 1.34 1u7wA1 ILE 220 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.77 1u7wA1 ILE 220 HD13 0.05 -0.03 -0.15 -0.04 0.88 0.71 1u7wA1 ALA 221 H -0.07 0.39 -0.31 -0.55 8.40 7.87 1u7wA1 ALA 221 HA -0.09 0.03 0.29 -0.75 4.34 3.82 1u7wA1 ALA 221 HB3 -0.19 0.04 0.00 -0.04 1.41 1.23 1u7wA1 ALA 222 H -0.02 0.67 -0.01 -0.55 8.40 8.50 1u7wA1 ALA 222 HA 0.01 0.07 0.31 -0.75 4.34 3.99 1u7wA1 ALA 222 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 1u7wA1 ALA 223 H 0.01 0.61 -0.21 -0.55 8.40 8.25 1u7wA1 ALA 223 HA 0.01 -0.04 0.32 -0.75 4.34 3.88 1u7wA1 ALA 223 HB3 0.01 0.00 -0.04 -0.04 1.41 1.33 1u7wA1 ALA 224 H -0.02 0.48 -0.45 -0.55 8.40 7.85 1u7wA1 ALA 224 HA -0.03 -0.01 0.45 -0.75 4.34 4.00 1u7wA1 ALA 224 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 1u7wA1 ALA 225 H -0.00 0.50 -0.17 -0.55 8.40 8.18 1u7wA1 ALA 225 HA -0.01 0.13 0.39 -0.75 4.34 4.10 1u7wA1 ALA 225 HB3 0.09 0.01 0.01 -0.04 1.41 1.47 1u7wA1 ARG 226 H 0.03 0.53 -0.08 -0.55 8.46 8.39 1u7wA1 ARG 226 HA 0.04 0.01 0.37 -0.75 4.34 4.01 1u7wA1 ARG 226 HB2 0.01 0.10 0.13 -0.04 1.90 2.10 1u7wA1 ARG 226 HB3 0.01 -0.01 -0.04 -0.04 1.80 1.72 1u7wA1 ARG 226 HG2 0.06 -0.03 0.02 -0.04 1.67 1.68 1u7wA1 ARG 226 HG3 0.05 0.09 -0.03 -0.04 1.67 1.73 1u7wA1 ARG 226 HD2 0.02 0.01 -0.03 -0.04 3.22 3.19 1u7wA1 ARG 226 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.11 1u7wA1 ARG 227 H -0.02 0.36 -0.27 -0.55 8.46 7.98 1u7wA1 ARG 227 HA -0.03 0.23 0.51 -0.75 4.34 4.30 1u7wA1 ARG 227 HB2 -0.03 0.10 0.13 -0.04 1.90 2.05 1u7wA1 ARG 227 HB3 -0.03 -0.16 0.24 -0.04 1.80 1.81 1u7wA1 ARG 227 HG2 -0.01 0.06 0.05 -0.04 1.67 1.73 1u7wA1 ARG 227 HG3 -0.01 0.03 0.05 -0.04 1.67 1.70 1u7wA1 ARG 227 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 1u7wA1 ARG 227 HD3 -0.01 0.05 0.00 -0.04 3.22 3.21 1u7wA1 GLY 228 H -0.06 0.61 -0.92 -0.55 8.43 7.51 1u7wA1 GLY 228 HA2 -0.12 0.11 0.32 -0.51 4.01 3.81 1u7wA1 GLY 228 HA3 -0.08 -0.17 0.50 -0.51 4.01 3.75 1u7wA1 ALA 229 H -0.07 0.33 -0.20 -0.55 8.40 7.90 1u7wA1 ALA 229 HA -0.12 0.32 0.30 -0.75 4.34 4.08 1u7wA1 ALA 229 HB3 -0.09 -0.06 -0.07 -0.04 1.41 1.16 1u7wA1 ASN 230 H -0.08 0.62 0.23 -0.55 8.53 8.75 1u7wA1 ASN 230 HA -0.03 0.17 0.89 -0.75 4.76 5.04 1u7wA1 ASN 230 HB2 -0.04 0.11 0.04 -0.04 2.88 2.95 1u7wA1 ASN 230 HB3 -0.04 -0.07 0.32 -0.04 2.79 2.96 1u7wA1 ASN 230 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.90 1u7wA1 ASN 230 HD22 -0.02 0.08 0.02 -0.04 7.74 7.78 1u7wA1 VAL 231 H -0.03 0.28 -0.07 -0.55 8.24 7.87 1u7wA1 VAL 231 HA -0.05 0.30 0.79 -0.75 4.13 4.42 1u7wA1 VAL 231 HB -0.05 -0.04 -0.02 -0.04 2.12 1.96 1u7wA1 VAL 231 HG13 -0.09 -0.03 -0.21 -0.04 0.97 0.60 1u7wA1 VAL 231 HG23 -0.04 0.06 -0.22 -0.04 0.95 0.71 1u7wA1 THR 232 H -0.06 0.64 0.43 -0.55 8.28 8.75 1u7wA1 THR 232 HA -0.05 0.24 1.02 -0.75 4.39 4.85 1u7wA1 THR 232 HB -0.02 -0.07 0.19 -0.04 4.32 4.38 1u7wA1 THR 232 HG23 -0.02 -0.02 -0.18 -0.04 1.22 0.96 1u7wA1 LEU 233 H -0.09 0.83 0.26 -0.55 8.37 8.82 1u7wA1 LEU 233 HA -0.16 0.17 0.94 -0.75 4.35 4.55 1u7wA1 LEU 233 HB2 -0.25 -0.01 -0.11 -0.04 1.64 1.22 1u7wA1 LEU 233 HB3 -0.22 0.02 0.12 -0.04 1.64 1.52 1u7wA1 LEU 233 HG -0.43 -0.04 -0.34 -0.04 1.64 0.80 1u7wA1 LEU 233 HD13 -0.40 0.01 -0.28 -0.04 0.93 0.22 1u7wA1 LEU 233 HD23 -1.17 -0.01 -0.13 -0.04 0.89 -0.46 1u7wA1 VAL 234 H -0.09 0.86 0.38 -0.55 8.24 8.84 1u7wA1 VAL 234 HA -0.02 0.24 0.95 -0.75 4.13 4.54 1u7wA1 VAL 234 HB 0.00 -0.10 0.20 -0.04 2.12 2.18 1u7wA1 VAL 234 HG13 0.02 0.00 -0.10 -0.04 0.97 0.84 1u7wA1 VAL 234 HG23 0.02 0.02 -0.15 -0.04 0.95 0.79 1u7wA1 SER 235 H 0.00 0.63 0.29 -0.55 8.46 8.83 1u7wA1 SER 235 HA 0.05 0.16 1.14 -0.75 4.49 5.09 1u7wA1 SER 235 HB2 0.11 -0.09 -0.19 -0.04 3.95 3.74 1u7wA1 SER 235 HB3 0.12 -0.03 0.03 -0.04 3.93 4.01 1u7wA1 GLY 236 H 0.05 0.48 0.26 -0.55 8.43 8.66 1u7wA1 GLY 236 HA2 0.00 0.18 0.66 -0.51 4.01 4.35 1u7wA1 GLY 236 HA3 0.01 0.44 0.39 -0.51 4.01 4.33 1u7wA1 PRO 237 HA -0.02 0.04 0.54 -0.51 4.44 4.49 1u7wA1 PRO 237 HB2 -0.07 -0.01 0.02 -0.04 2.28 2.18 1u7wA1 PRO 237 HB3 -0.06 0.00 0.11 -0.04 2.02 2.03 1u7wA1 PRO 237 HG2 -0.08 -0.01 0.09 -0.04 2.03 1.99 1u7wA1 PRO 237 HG3 -0.14 -0.02 0.11 -0.04 2.03 1.94 1u7wA1 PRO 237 HD2 -0.04 0.24 0.31 -0.04 3.68 4.15 1u7wA1 PRO 237 HD3 -0.05 0.15 0.41 -0.04 3.65 4.12 1u7wA1 VAL 238 H -0.03 0.26 0.25 -0.55 8.24 8.17 1u7wA1 VAL 238 HA -0.07 0.15 0.70 -0.75 4.13 4.16 1u7wA1 VAL 238 HB -0.22 0.03 0.06 -0.04 2.12 1.94 1u7wA1 VAL 238 HG13 -0.05 0.01 -0.42 -0.04 0.97 0.47 1u7wA1 VAL 238 HG23 -0.28 -0.04 -0.14 -0.04 0.95 0.46 1u7wA1 SER 239 H -0.11 0.16 0.08 -0.55 8.46 8.04 1u7wA1 SER 239 HA -0.07 0.24 0.86 -0.75 4.49 4.77 1u7wA1 SER 239 HB2 -0.07 -0.03 0.19 -0.04 3.95 4.01 1u7wA1 SER 239 HB3 -0.05 0.02 0.15 -0.04 3.93 4.01 1u7wA1 LEU 240 H -0.22 0.24 -0.32 -0.55 8.37 7.52 1u7wA1 LEU 240 HA -0.15 0.25 1.04 -0.75 4.35 4.74 1u7wA1 LEU 240 HB2 -0.96 -0.02 -0.10 -0.04 1.64 0.51 1u7wA1 LEU 240 HB3 -0.38 0.13 -0.05 -0.04 1.64 1.30 1u7wA1 LEU 240 HG -0.30 -0.10 -0.30 -0.04 1.64 0.90 1u7wA1 LEU 240 HD13 -0.59 -0.04 -0.21 -0.04 0.93 0.05 1u7wA1 LEU 240 HD23 -0.14 0.01 -0.05 -0.04 0.89 0.66 1u7wA1 PRO 241 HA 0.02 0.06 0.54 -0.51 4.44 4.55 1u7wA1 PRO 241 HB2 0.01 0.11 -0.07 -0.04 2.28 2.30 1u7wA1 PRO 241 HB3 -0.01 0.00 0.04 -0.04 2.02 2.02 1u7wA1 PRO 241 HG2 0.03 0.03 0.00 -0.04 2.03 2.05 1u7wA1 PRO 241 HG3 -0.01 0.01 0.02 -0.04 2.03 2.02 1u7wA1 PRO 241 HD2 -0.07 0.03 0.18 -0.04 3.68 3.78 1u7wA1 PRO 241 HD3 -0.05 0.15 0.15 -0.04 3.65 3.86 1u7wA1 THR 242 H 0.07 0.08 0.12 -0.55 8.28 8.00 1u7wA1 THR 242 HA 0.20 0.07 0.40 -0.75 4.39 4.30 1u7wA1 THR 242 HB 0.01 -0.06 0.11 -0.04 4.32 4.35 1u7wA1 THR 242 HG23 -0.02 0.06 -0.06 -0.04 1.22 1.15 1u7wA1 PRO 243 HA 0.02 0.06 0.37 -0.51 4.44 4.38 1u7wA1 PRO 243 HB2 -0.02 0.04 -0.14 -0.04 2.28 2.12 1u7wA1 PRO 243 HB3 0.02 -0.03 0.09 -0.04 2.02 2.06 1u7wA1 PRO 243 HG2 -0.06 0.03 0.08 -0.04 2.03 2.03 1u7wA1 PRO 243 HG3 0.15 0.03 0.04 -0.04 2.03 2.20 1u7wA1 PRO 243 HD2 -0.13 0.06 0.08 -0.04 3.68 3.65 1u7wA1 PRO 243 HD3 0.15 0.14 0.19 -0.04 3.65 4.09 1u7wA1 PRO 244 HA -0.26 -0.00 0.46 -0.51 4.44 4.12 1u7wA1 PRO 244 HB2 -0.05 0.05 0.04 -0.04 2.28 2.28 1u7wA1 PRO 244 HB3 -0.45 0.01 0.06 -0.04 2.02 1.60 1u7wA1 PRO 244 HG2 -0.03 0.01 0.06 -0.04 2.03 2.02 1u7wA1 PRO 244 HG3 -0.10 0.05 0.06 -0.04 2.03 2.00 1u7wA1 PRO 244 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1u7wA1 PRO 244 HD3 -0.01 0.10 0.19 -0.04 3.65 3.88 1u7wA1 PHE 245 H -0.32 0.09 0.16 -0.55 8.34 7.72 1u7wA1 PHE 245 HA -0.02 -0.02 0.29 -0.75 4.62 4.12 1u7wA1 PHE 245 HB2 -0.02 0.22 0.15 -0.04 3.15 3.45 1u7wA1 PHE 245 HB3 -0.02 0.02 0.19 -0.04 3.06 3.22 1u7wA1 PHE 245 HD2 -0.01 0.08 -0.15 -0.04 7.28 7.16 1u7wA1 PHE 245 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 1u7wA1 PHE 245 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 1u7wA1 VAL 246 H -0.01 0.25 -0.18 -0.55 8.24 7.76 1u7wA1 VAL 246 HA 0.01 0.24 0.95 -0.75 4.13 4.57 1u7wA1 VAL 246 HB -0.06 0.05 -0.11 -0.04 2.12 1.95 1u7wA1 VAL 246 HG13 -0.12 -0.01 -0.36 -0.04 0.97 0.45 1u7wA1 VAL 246 HG23 -0.02 0.01 -0.44 -0.04 0.95 0.45 1u7wA1 LYS 247 H -0.02 0.56 0.23 -0.55 8.42 8.64 1u7wA1 LYS 247 HA -0.01 0.02 0.58 -0.75 4.32 4.16 1u7wA1 LYS 247 HB2 -0.02 0.05 0.26 -0.04 1.87 2.12 1u7wA1 LYS 247 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.72 1u7wA1 LYS 247 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.38 1u7wA1 LYS 247 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.36 1u7wA1 LYS 247 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1u7wA1 LYS 247 HD3 -0.01 0.20 -0.07 -0.04 1.68 1.77 1u7wA1 LYS 247 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.83 1u7wA1 LYS 247 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 1u7wA1 ARG 248 H -0.02 0.17 0.21 -0.55 8.46 8.26 1u7wA1 ARG 248 HA -0.07 0.27 1.11 -0.75 4.34 4.90 1u7wA1 ARG 248 HB2 -0.05 0.03 -0.09 -0.04 1.90 1.75 1u7wA1 ARG 248 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 1u7wA1 ARG 248 HG2 0.01 -0.07 -0.31 -0.04 1.67 1.26 1u7wA1 ARG 248 HG3 -0.03 0.06 -0.04 -0.04 1.67 1.61 1u7wA1 ARG 248 HD2 0.07 -0.01 -0.08 -0.04 3.22 3.16 1u7wA1 ARG 248 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.17 1u7wA1 VAL 249 H -0.03 0.79 0.35 -0.55 8.24 8.79 1u7wA1 VAL 249 HA -0.00 0.14 0.95 -0.75 4.13 4.46 1u7wA1 VAL 249 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 1u7wA1 VAL 249 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.82 1u7wA1 VAL 249 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.66 1u7wA1 ASP 250 H 0.00 0.16 0.13 -0.55 8.40 8.14 1u7wA1 ASP 250 HA 0.02 0.27 0.90 -0.75 4.63 5.07 1u7wA1 ASP 250 HB2 0.01 -0.05 0.10 -0.04 2.71 2.73 1u7wA1 ASP 250 HB3 0.01 0.05 -0.02 -0.04 2.70 2.70 1u7wA1 VAL 251 H 0.01 0.85 0.36 -0.55 8.24 8.91 1u7wA1 VAL 251 HA -0.00 0.13 0.87 -0.75 4.13 4.38 1u7wA1 VAL 251 HB -0.00 -0.21 -0.12 -0.04 2.12 1.75 1u7wA1 VAL 251 HG13 0.00 0.03 -0.39 -0.04 0.97 0.57 1u7wA1 VAL 251 HG23 0.01 0.03 -0.28 -0.04 0.95 0.66 1u7wA1 MET 252 H -0.01 0.00 0.20 -0.55 8.47 8.11 1u7wA1 MET 252 HA -0.04 0.29 1.13 -0.75 4.52 5.15 1u7wA1 MET 252 HB2 -0.03 -0.06 0.18 -0.04 2.15 2.20 1u7wA1 MET 252 HB3 -0.06 0.06 0.12 -0.04 2.03 2.11 1u7wA1 MET 252 HG2 -0.03 -0.05 -0.17 -0.04 2.63 2.34 1u7wA1 MET 252 HG3 -0.04 0.03 0.00 -0.04 2.56 2.52 1u7wA1 MET 252 HE3 -0.06 0.00 -0.01 -0.04 2.10 1.99 1u7wA1 THR 253 H -0.01 -0.03 0.21 -0.55 8.28 7.90 1u7wA1 THR 253 HA -0.01 0.34 1.05 -0.75 4.39 5.01 1u7wA1 THR 253 HB 0.00 -0.04 0.18 -0.04 4.32 4.42 1u7wA1 THR 253 HG23 -0.01 0.13 0.07 -0.04 1.22 1.37 1u7wA1 ALA 254 H 0.00 0.25 0.12 -0.55 8.40 8.22 1u7wA1 ALA 254 HA 0.00 0.10 0.41 -0.75 4.34 4.09 1u7wA1 ALA 254 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 1u7wA1 LEU 255 H -0.00 0.12 -0.06 -0.55 8.37 7.88 1u7wA1 LEU 255 HA -0.00 0.13 0.40 -0.75 4.35 4.12 1u7wA1 LEU 255 HB2 0.00 -0.06 0.08 -0.04 1.64 1.61 1u7wA1 LEU 255 HB3 -0.00 0.08 -0.03 -0.04 1.64 1.64 1u7wA1 LEU 255 HG -0.00 -0.05 0.05 -0.04 1.64 1.60 1u7wA1 LEU 255 HD13 0.00 0.03 -0.01 -0.04 0.93 0.92 1u7wA1 LEU 255 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1u7wA1 GLU 256 H -0.00 0.01 -0.27 -0.55 8.60 7.80 1u7wA1 GLU 256 HA -0.00 0.12 0.47 -0.75 4.29 4.13 1u7wA1 GLU 256 HB2 -0.00 -0.11 0.16 -0.04 2.09 2.10 1u7wA1 GLU 256 HB3 -0.00 0.10 0.05 -0.04 1.99 2.10 1u7wA1 GLU 256 HG2 -0.00 0.10 0.05 -0.04 2.34 2.45 1u7wA1 GLU 256 HG3 -0.00 -0.06 0.07 -0.04 2.34 2.31 1u7wA1 MET 257 H 0.00 0.54 -0.18 -0.55 8.47 8.29 1u7wA1 MET 257 HA 0.02 0.05 0.32 -0.75 4.52 4.15 1u7wA1 MET 257 HB2 0.01 0.03 -0.05 -0.04 2.15 2.11 1u7wA1 MET 257 HB3 0.02 0.07 0.11 -0.04 2.03 2.18 1u7wA1 MET 257 HG2 0.05 -0.01 -0.22 -0.04 2.63 2.40 1u7wA1 MET 257 HG3 0.03 0.03 -0.08 -0.04 2.56 2.50 1u7wA1 MET 257 HE3 0.02 0.05 -0.25 -0.04 2.10 1.87 1u7wA1 GLU 258 H 0.01 0.68 -0.15 -0.55 8.60 8.59 1u7wA1 GLU 258 HA 0.01 -0.01 0.34 -0.75 4.29 3.87 1u7wA1 GLU 258 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 1u7wA1 GLU 258 HB3 -0.01 0.09 0.13 -0.04 1.99 2.17 1u7wA1 GLU 258 HG2 -0.02 0.01 -0.19 -0.04 2.34 2.10 1u7wA1 GLU 258 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 1u7wA1 ALA 259 H 0.00 0.50 -0.16 -0.55 8.40 8.19 1u7wA1 ALA 259 HA -0.01 0.03 0.46 -0.75 4.34 4.08 1u7wA1 ALA 259 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1u7wA1 ALA 260 H 0.01 0.64 -0.07 -0.55 8.40 8.43 1u7wA1 ALA 260 HA 0.01 0.01 0.32 -0.75 4.34 3.92 1u7wA1 ALA 260 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 1u7wA1 VAL 261 H 0.03 0.52 -0.26 -0.55 8.24 7.98 1u7wA1 VAL 261 HA 0.07 0.04 0.37 -0.75 4.13 3.85 1u7wA1 VAL 261 HB 0.02 0.07 0.08 -0.04 2.12 2.24 1u7wA1 VAL 261 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.71 1u7wA1 VAL 261 HG23 0.16 0.02 -0.05 -0.04 0.95 1.03 1u7wA1 ASN 262 H -0.01 0.59 -0.09 -0.55 8.53 8.48 1u7wA1 ASN 262 HA -0.04 0.02 0.41 -0.75 4.76 4.40 1u7wA1 ASN 262 HB2 -0.02 0.07 0.15 -0.04 2.88 3.04 1u7wA1 ASN 262 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.69 1u7wA1 ASN 262 HD21 -0.03 -0.07 -0.05 -0.04 7.03 6.83 1u7wA1 ASN 262 HD22 -0.02 -0.04 -0.05 -0.04 7.74 7.59 1u7wA1 ALA 263 H -0.00 0.51 -0.26 -0.55 8.40 8.09 1u7wA1 ALA 263 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 1u7wA1 ALA 263 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1u7wA1 SER 264 H 0.01 0.27 -0.31 -0.55 8.46 7.89 1u7wA1 SER 264 HA -0.01 0.22 0.97 -0.75 4.49 4.92 1u7wA1 SER 264 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 1u7wA1 SER 264 HB3 0.00 -0.02 -0.22 -0.04 3.93 3.64 1u7wA1 VAL 265 H 0.00 0.43 0.06 -0.55 8.24 8.18 1u7wA1 VAL 265 HA 0.06 -0.00 0.39 -0.75 4.13 3.83 1u7wA1 VAL 265 HB -0.02 0.18 0.11 -0.04 2.12 2.35 1u7wA1 VAL 265 HG13 -0.06 0.03 -0.04 -0.04 0.97 0.86 1u7wA1 VAL 265 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.81 1u7wA1 GLN 266 H -0.01 0.11 -0.25 -0.55 8.47 7.77 1u7wA1 GLN 266 HA 0.04 0.30 0.40 -0.75 4.36 4.34 1u7wA1 GLN 266 HB2 -0.07 -0.03 -0.05 -0.04 2.15 1.95 1u7wA1 GLN 266 HB3 -0.08 0.01 0.10 -0.04 2.02 2.02 1u7wA1 GLN 266 HG2 -0.02 -0.06 0.05 -0.04 2.40 2.33 1u7wA1 GLN 266 HG3 -0.04 0.03 0.01 -0.04 2.39 2.35 1u7wA1 GLN 266 HE21 -0.01 -0.08 0.01 -0.04 6.97 6.85 1u7wA1 GLN 266 HE22 -0.03 0.01 0.01 -0.04 7.69 7.63 1u7wA1 GLN 267 H 0.01 0.38 -0.58 -0.55 8.47 7.73 1u7wA1 GLN 267 HA 0.02 0.15 0.78 -0.75 4.36 4.55 1u7wA1 GLN 267 HB2 0.00 0.12 0.04 -0.04 2.15 2.27 1u7wA1 GLN 267 HB3 0.01 -0.06 0.15 -0.04 2.02 2.08 1u7wA1 GLN 267 HG2 -0.02 -0.04 -0.02 -0.04 2.40 2.28 1u7wA1 GLN 267 HG3 -0.04 -0.06 -0.25 -0.04 2.39 2.00 1u7wA1 GLN 267 HE21 -0.02 0.03 0.07 -0.04 6.97 7.01 1u7wA1 GLN 267 HE22 -0.04 -0.03 -0.03 -0.04 7.69 7.55 1u7wA1 GLN 268 H 0.05 0.51 -0.19 -0.55 8.47 8.29 1u7wA1 GLN 268 HA 0.02 0.06 0.86 -0.75 4.36 4.55 1u7wA1 GLN 268 HB2 0.09 0.08 0.01 -0.04 2.15 2.28 1u7wA1 GLN 268 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 1u7wA1 GLN 268 HG2 0.05 0.09 0.05 -0.04 2.40 2.55 1u7wA1 GLN 268 HG3 0.10 -0.13 0.00 -0.04 2.39 2.32 1u7wA1 GLN 268 HE21 0.01 -0.04 -0.15 -0.04 6.97 6.74 1u7wA1 GLN 268 HE22 0.02 0.28 -0.14 -0.04 7.69 7.81 1u7wA1 ASN 269 H -0.02 0.65 0.48 -0.55 8.53 9.10 1u7wA1 ASN 269 HA 0.06 0.16 0.76 -0.75 4.76 4.98 1u7wA1 ASN 269 HB2 -0.18 -0.02 0.27 -0.04 2.88 2.91 1u7wA1 ASN 269 HB3 -0.31 -0.03 0.09 -0.04 2.79 2.50 1u7wA1 ASN 269 HD21 0.10 0.03 0.03 -0.04 7.03 7.15 1u7wA1 ASN 269 HD22 0.16 0.01 0.07 -0.04 7.74 7.94 1u7wA1 ILE 270 H -0.06 0.38 0.37 -0.55 8.25 8.39 1u7wA1 ILE 270 HA 0.10 0.28 0.98 -0.75 4.18 4.79 1u7wA1 ILE 270 HB -0.11 -0.07 0.04 -0.04 1.89 1.71 1u7wA1 ILE 270 HG12 -0.34 0.08 -0.11 -0.04 1.49 1.09 1u7wA1 ILE 270 HG13 -0.63 -0.11 -0.42 -0.04 1.21 0.01 1u7wA1 ILE 270 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.78 1u7wA1 ILE 270 HD13 -0.41 -0.01 -0.11 -0.04 0.88 0.30 1u7wA1 PHE 271 H 0.19 0.68 0.31 -0.55 8.34 8.96 1u7wA1 PHE 271 HA -0.00 0.19 1.02 -0.75 4.62 5.07 1u7wA1 PHE 271 HB2 0.00 0.09 -0.03 -0.04 3.15 3.17 1u7wA1 PHE 271 HB3 0.00 0.06 0.09 -0.04 3.06 3.17 1u7wA1 PHE 271 HD2 -0.00 0.01 -0.12 -0.04 7.28 7.12 1u7wA1 PHE 271 HE2 0.00 -0.07 -0.13 -0.04 7.38 7.15 1u7wA1 PHE 271 HZ -0.00 -0.12 -0.16 -0.04 7.32 6.99 1u7wA1 ILE 272 H -0.63 0.66 0.32 -0.55 8.25 8.05 1u7wA1 ILE 272 HA -0.07 0.27 1.11 -0.75 4.18 4.73 1u7wA1 ILE 272 HB -0.19 -0.05 0.18 -0.04 1.89 1.79 1u7wA1 ILE 272 HG12 0.03 0.06 -0.27 -0.04 1.49 1.26 1u7wA1 ILE 272 HG13 -0.08 0.01 -0.29 -0.04 1.21 0.81 1u7wA1 ILE 272 HG23 0.09 -0.02 -0.22 -0.04 0.93 0.74 1u7wA1 ILE 272 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.67 1u7wA1 GLY 273 H 0.03 0.80 0.30 -0.55 8.43 9.01 1u7wA1 GLY 273 HA2 -0.20 0.00 0.82 -0.51 4.01 4.13 1u7wA1 GLY 273 HA3 0.14 0.02 0.44 -0.51 4.01 4.10 1u7wA1 CYS 274 H -0.20 0.45 0.21 -0.55 8.50 8.41 1u7wA1 CYS 274 HA -0.42 0.15 0.69 -0.75 4.58 4.25 1u7wA1 CYS 274 HB2 -0.24 0.24 0.15 -0.04 2.97 3.09 1u7wA1 CYS 274 HB3 -0.43 -0.20 0.07 -0.04 2.97 2.37 1u7wA1 ALA 275 H -0.06 0.01 -0.26 -0.55 8.40 7.55 1u7wA1 ALA 275 HA -0.02 -0.00 0.26 -0.75 4.34 3.81 1u7wA1 ALA 275 HB3 0.01 -0.00 -0.18 -0.04 1.41 1.19 1u7wA1 ALA 276 H 0.01 0.55 0.00 -0.55 8.40 8.41 1u7wA1 ALA 276 HA 0.03 0.15 0.60 -0.75 4.34 4.36 1u7wA1 ALA 276 HB3 0.03 -0.03 0.02 -0.04 1.41 1.38 1u7wA1 VAL 277 H 0.02 0.37 -0.41 -0.55 8.24 7.67 1u7wA1 VAL 277 HA 0.01 -0.03 0.32 -0.75 4.13 3.67 1u7wA1 VAL 277 HB 0.01 0.02 -0.01 -0.04 2.12 2.10 1u7wA1 VAL 277 HG13 -0.00 0.04 -0.13 -0.04 0.97 0.83 1u7wA1 VAL 277 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 1u7wA1 ALA 278 H 0.01 0.03 0.16 -0.55 8.40 8.05 1u7wA1 ALA 278 HA 0.02 0.03 0.46 -0.75 4.34 4.09 1u7wA1 ALA 278 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 1u7wA1 ASP 279 H 0.01 0.12 0.18 -0.55 8.40 8.16 1u7wA1 ASP 279 HA -0.15 0.15 0.41 -0.75 4.63 4.28 1u7wA1 ASP 279 HB2 0.02 -0.03 0.12 -0.04 2.71 2.78 1u7wA1 ASP 279 HB3 -0.34 0.01 0.06 -0.04 2.70 2.39 1u7wA1 TYR 280 H 0.10 0.15 -0.13 -0.55 8.29 7.85 1u7wA1 TYR 280 HA 0.00 0.11 0.90 -0.75 4.56 4.82 1u7wA1 TYR 280 HB2 0.00 -0.06 -0.11 -0.04 3.06 2.85 1u7wA1 TYR 280 HB3 0.00 0.06 -0.16 -0.04 2.98 2.84 1u7wA1 TYR 280 HD2 -0.00 -0.06 -0.36 -0.04 7.15 6.69 1u7wA1 TYR 280 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 1u7wA1 ARG 281 H 0.13 0.69 0.26 -0.55 8.46 8.99 1u7wA1 ARG 281 HA 0.07 0.15 0.89 -0.75 4.34 4.70 1u7wA1 ARG 281 HB2 0.04 0.02 0.11 -0.04 1.90 2.02 1u7wA1 ARG 281 HB3 0.04 -0.10 -0.08 -0.04 1.80 1.62 1u7wA1 ARG 281 HG2 0.04 0.10 -0.05 -0.04 1.67 1.72 1u7wA1 ARG 281 HG3 0.04 0.12 -0.35 -0.04 1.67 1.44 1u7wA1 ARG 281 HD2 0.02 0.04 -0.04 -0.04 3.22 3.19 1u7wA1 ARG 281 HD3 0.02 -0.14 -0.05 -0.04 3.22 3.00 1u7wA1 ALA 282 H 0.04 0.19 0.10 -0.55 8.40 8.19 1u7wA1 ALA 282 HA 0.03 0.14 0.59 -0.75 4.34 4.35 1u7wA1 ALA 282 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1u7wA1 ALA 283 H 0.02 0.61 0.30 -0.55 8.40 8.78 1u7wA1 ALA 283 HA 0.02 0.04 0.36 -0.75 4.34 4.01 1u7wA1 ALA 283 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.31 1u7wA1 THR 284 H 0.01 0.16 -0.22 -0.55 8.28 7.68 1u7wA1 THR 284 HA 0.01 0.15 0.68 -0.75 4.39 4.48 1u7wA1 THR 284 HB 0.01 -0.05 0.00 -0.04 4.32 4.24 1u7wA1 THR 284 HG23 0.01 0.00 -0.21 -0.04 1.22 0.98 1u7wA1 VAL 285 H 0.01 0.17 0.02 -0.55 8.24 7.89 1u7wA1 VAL 285 HA 0.01 0.14 0.69 -0.75 4.13 4.22 1u7wA1 VAL 285 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 1u7wA1 VAL 285 HG13 0.02 0.04 -0.29 -0.04 0.97 0.70 1u7wA1 VAL 285 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 1u7wA1 ALA 286 H 0.01 0.29 0.04 -0.55 8.40 8.19 1u7wA1 ALA 286 HA 0.01 0.05 0.42 -0.75 4.34 4.06 1u7wA1 ALA 286 HB3 0.01 0.01 0.19 -0.04 1.41 1.58 1u7wA1 PRO 287 HA 0.01 0.12 0.54 -0.51 4.44 4.60 1u7wA1 PRO 287 HB2 0.00 0.00 0.03 -0.04 2.28 2.27 1u7wA1 PRO 287 HB3 0.00 0.04 0.12 -0.04 2.02 2.15 1u7wA1 PRO 287 HG2 0.00 -0.04 0.15 -0.04 2.03 2.10 1u7wA1 PRO 287 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1u7wA1 PRO 287 HD2 0.00 0.09 0.27 -0.04 3.68 4.00 1u7wA1 PRO 287 HD3 0.00 0.17 0.21 -0.04 3.65 4.00 1u7wA1 GLU 288 H 0.01 0.21 0.05 -0.55 8.60 8.32 1u7wA1 GLU 288 HA 0.01 0.19 0.74 -0.75 4.29 4.47 1u7wA1 GLU 288 HB2 0.00 -0.01 -0.03 -0.04 2.09 2.01 1u7wA1 GLU 288 HB3 0.00 -0.08 0.05 -0.04 1.99 1.92 1u7wA1 GLU 288 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 1u7wA1 GLU 288 HG3 0.00 0.31 -0.27 -0.04 2.34 2.34 1u7wA1 LYS 289 H 0.01 0.17 0.06 -0.55 8.42 8.10 1u7wA1 LYS 289 HA 0.01 0.03 0.15 -0.75 4.32 3.75 1u7wA1 LYS 289 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 1u7wA1 LYS 289 HB3 0.00 0.03 0.06 -0.04 1.79 1.85 1u7wA1 LYS 289 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 1u7wA1 LYS 289 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1u7wA1 LYS 289 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1u7wA1 LYS 289 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1u7wA1 LYS 289 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1u7wA1 LYS 289 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1u7wA1 ASP 298 HA -0.01 -0.10 0.25 -0.75 4.63 4.02 1u7wA1 ASP 298 HB2 -0.00 -0.03 0.09 -0.04 2.71 2.72 1u7wA1 ASP 298 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.78 1u7wA1 GLU 299 H -0.01 0.03 0.10 -0.55 8.60 8.18 1u7wA1 GLU 299 HA -0.01 0.22 0.81 -0.75 4.29 4.56 1u7wA1 GLU 299 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1u7wA1 GLU 299 HB3 -0.01 -0.08 0.14 -0.04 1.99 2.00 1u7wA1 GLU 299 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 1u7wA1 GLU 299 HG3 -0.01 0.03 -0.10 -0.04 2.34 2.22 1u7wA1 LEU 300 H -0.01 0.27 0.17 -0.55 8.37 8.26 1u7wA1 LEU 300 HA -0.01 0.03 0.39 -0.75 4.35 4.01 1u7wA1 LEU 300 HB2 -0.01 0.22 0.03 -0.04 1.64 1.84 1u7wA1 LEU 300 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.49 1u7wA1 LEU 300 HG -0.01 -0.02 -0.20 -0.04 1.64 1.36 1u7wA1 LEU 300 HD13 -0.01 -0.00 0.07 -0.04 0.93 0.94 1u7wA1 LEU 300 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1u7wA1 THR 301 H -0.01 0.25 0.15 -0.55 8.28 8.12 1u7wA1 THR 301 HA -0.02 0.19 0.98 -0.75 4.39 4.79 1u7wA1 THR 301 HB -0.02 0.03 -0.06 -0.04 4.32 4.23 1u7wA1 THR 301 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.06 1u7wA1 ILE 302 H -0.02 0.22 0.12 -0.55 8.25 8.02 1u7wA1 ILE 302 HA -0.01 0.16 0.92 -0.75 4.18 4.50 1u7wA1 ILE 302 HB -0.02 -0.01 0.08 -0.04 1.89 1.89 1u7wA1 ILE 302 HG12 -0.01 0.07 -0.09 -0.04 1.49 1.41 1u7wA1 ILE 302 HG13 -0.02 -0.09 -0.23 -0.04 1.21 0.83 1u7wA1 ILE 302 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.77 1u7wA1 ILE 302 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 1u7wA1 LYS 303 H -0.01 0.17 0.19 -0.55 8.42 8.21 1u7wA1 LYS 303 HA -0.03 0.13 0.72 -0.75 4.32 4.39 1u7wA1 LYS 303 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 1u7wA1 LYS 303 HB3 -0.00 -0.05 0.15 -0.04 1.79 1.85 1u7wA1 LYS 303 HG2 0.00 -0.03 -0.11 -0.04 1.46 1.28 1u7wA1 LYS 303 HG3 -0.01 0.06 0.06 -0.04 1.46 1.53 1u7wA1 LYS 303 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1u7wA1 LYS 303 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1u7wA1 LYS 303 HE2 -0.01 0.03 0.02 -0.04 2.99 2.98 1u7wA1 LYS 303 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1u7wA1 MET 304 H -0.04 0.23 0.23 -0.55 8.47 8.35 1u7wA1 MET 304 HA 0.03 0.19 1.03 -0.75 4.52 5.02 1u7wA1 MET 304 HB2 -0.12 -0.04 -0.11 -0.04 2.15 1.84 1u7wA1 MET 304 HB3 0.06 0.05 -0.12 -0.04 2.03 1.98 1u7wA1 MET 304 HG2 -0.07 0.05 -0.20 -0.04 2.63 2.38 1u7wA1 MET 304 HG3 -0.12 -0.02 -0.14 -0.04 2.56 2.24 1u7wA1 MET 304 HE3 0.06 -0.01 -0.38 -0.04 2.10 1.73 1u7wA1 VAL 305 H 0.10 0.63 0.24 -0.55 8.24 8.66 1u7wA1 VAL 305 HA 0.11 0.13 0.86 -0.75 4.13 4.47 1u7wA1 VAL 305 HB 0.05 0.06 0.03 -0.04 2.12 2.22 1u7wA1 VAL 305 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1u7wA1 VAL 305 HG23 0.04 0.01 -0.13 -0.04 0.95 0.82 1u7wA1 LYS 306 H 0.14 0.12 0.14 -0.55 8.42 8.26 1u7wA1 LYS 306 HA -0.12 0.05 0.71 -0.75 4.32 4.21 1u7wA1 LYS 306 HB2 -0.03 -0.06 0.12 -0.04 1.87 1.86 1u7wA1 LYS 306 HB3 -0.02 -0.05 0.13 -0.04 1.79 1.81 1u7wA1 LYS 306 HG2 -0.15 0.10 -0.11 -0.04 1.46 1.25 1u7wA1 LYS 306 HG3 -0.42 0.25 0.23 -0.04 1.46 1.48 1u7wA1 LYS 306 HD2 -0.26 -0.02 0.03 -0.04 1.69 1.40 1u7wA1 LYS 306 HD3 -0.44 -0.07 0.03 -0.04 1.68 1.15 1u7wA1 LYS 306 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1u7wA1 LYS 306 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 1u7wA1 ASN 307 H -0.19 0.43 0.22 -0.55 8.53 8.44 1u7wA1 ASN 307 HA -0.03 0.06 0.52 -0.75 4.76 4.56 1u7wA1 ASN 307 HB2 -0.08 0.15 -0.07 -0.04 2.88 2.84 1u7wA1 ASN 307 HB3 -0.04 0.01 -0.02 -0.04 2.79 2.70 1u7wA1 ASN 307 HD21 0.01 -0.09 -0.28 -0.04 7.03 6.63 1u7wA1 ASN 307 HD22 -0.02 0.49 -0.24 -0.04 7.74 7.93 1u7wA1 PRO 308 HA -0.04 0.09 0.41 -0.51 4.44 4.39 1u7wA1 PRO 308 HB2 -0.03 0.05 -0.15 -0.04 2.28 2.11 1u7wA1 PRO 308 HB3 -0.02 0.07 0.03 -0.04 2.02 2.06 1u7wA1 PRO 308 HG2 -0.02 -0.04 -0.02 -0.04 2.03 1.91 1u7wA1 PRO 308 HG3 -0.02 0.04 -0.02 -0.04 2.03 2.00 1u7wA1 PRO 308 HD2 -0.02 -0.03 0.13 -0.04 3.68 3.72 1u7wA1 PRO 308 HD3 -0.02 0.19 0.12 -0.04 3.65 3.90 1u7wA1 ASP 309 H -0.04 0.21 0.09 -0.55 8.40 8.11 1u7wA1 ASP 309 HA -0.03 0.11 0.59 -0.75 4.63 4.54 1u7wA1 ASP 309 HB2 -0.04 0.11 0.11 -0.04 2.71 2.85 1u7wA1 ASP 309 HB3 -0.03 0.02 0.20 -0.04 2.70 2.85 1u7wA1 ILE 310 H -0.00 0.29 0.08 -0.55 8.25 8.06 1u7wA1 ILE 310 HA -0.04 0.10 0.30 -0.75 4.18 3.79 1u7wA1 ILE 310 HB 0.06 -0.06 0.08 -0.04 1.89 1.93 1u7wA1 ILE 310 HG12 -0.00 0.00 -0.05 -0.04 1.49 1.40 1u7wA1 ILE 310 HG13 -0.00 0.16 -0.00 -0.04 1.21 1.33 1u7wA1 ILE 310 HG23 0.04 0.03 -0.18 -0.04 0.93 0.77 1u7wA1 ILE 310 HD13 0.03 0.02 -0.08 -0.04 0.88 0.80 1u7wA1 VAL 311 H 0.04 0.09 -0.06 -0.55 8.24 7.76 1u7wA1 VAL 311 HA -0.10 0.12 0.34 -0.75 4.13 3.74 1u7wA1 VAL 311 HB 0.18 -0.05 0.10 -0.04 2.12 2.31 1u7wA1 VAL 311 HG13 0.05 0.01 -0.10 -0.04 0.97 0.89 1u7wA1 VAL 311 HG23 0.19 0.04 -0.06 -0.04 0.95 1.07 1u7wA1 ALA 312 H -0.02 -0.01 -0.38 -0.55 8.40 7.44 1u7wA1 ALA 312 HA -0.02 0.31 0.46 -0.75 4.34 4.33 1u7wA1 ALA 312 HB3 -0.02 0.01 0.05 -0.04 1.41 1.42 1u7wA1 GLY 313 H -0.05 0.40 -0.16 -0.55 8.43 8.07 1u7wA1 GLY 313 HA2 -0.05 0.02 0.38 -0.51 4.01 3.85 1u7wA1 GLY 313 HA3 -0.06 -0.00 0.28 -0.51 4.01 3.72 1u7wA1 VAL 314 H -0.18 0.45 -0.16 -0.55 8.24 7.80 1u7wA1 VAL 314 HA -0.16 0.02 0.33 -0.75 4.13 3.56 1u7wA1 VAL 314 HB -0.46 0.06 0.05 -0.04 2.12 1.73 1u7wA1 VAL 314 HG13 -0.39 0.01 -0.10 -0.04 0.97 0.44 1u7wA1 VAL 314 HG23 -0.65 0.02 -0.04 -0.04 0.95 0.24 1u7wA1 ALA 315 H -0.09 0.24 -0.45 -0.55 8.40 7.55 1u7wA1 ALA 315 HA -0.04 0.09 0.60 -0.75 4.34 4.24 1u7wA1 ALA 315 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 1u7wA1 ALA 316 H -0.05 0.34 -0.25 -0.55 8.40 7.90 1u7wA1 ALA 316 HA -0.01 0.11 0.61 -0.75 4.34 4.29 1u7wA1 ALA 316 HB3 -0.02 -0.04 0.07 -0.04 1.41 1.38 1u7wA1 LEU 317 H -0.03 0.23 -0.53 -0.55 8.37 7.49 1u7wA1 LEU 317 HA -0.01 -0.14 0.37 -0.75 4.35 3.82 1u7wA1 LEU 317 HB2 -0.03 0.41 0.10 -0.04 1.64 2.08 1u7wA1 LEU 317 HB3 0.01 -0.04 -0.28 -0.04 1.64 1.29 1u7wA1 LEU 317 HG 0.02 0.11 -0.05 -0.04 1.64 1.68 1u7wA1 LEU 317 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 1u7wA1 LEU 317 HD23 -0.04 0.00 0.02 -0.04 0.89 0.83 1u7wA1 LYS 318 H 0.01 -0.03 0.20 -0.55 8.42 8.05 1u7wA1 LYS 318 HA 0.00 0.22 0.73 -0.75 4.32 4.52 1u7wA1 LYS 318 HB2 0.01 -0.08 0.09 -0.04 1.87 1.85 1u7wA1 LYS 318 HB3 0.01 -0.03 0.08 -0.04 1.79 1.80 1u7wA1 LYS 318 HG2 0.00 0.27 -0.06 -0.04 1.46 1.64 1u7wA1 LYS 318 HG3 0.00 -0.05 0.09 -0.04 1.46 1.46 1u7wA1 LYS 318 HD2 0.00 -0.08 0.02 -0.04 1.69 1.60 1u7wA1 LYS 318 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1u7wA1 LYS 318 HE2 -0.00 0.13 0.01 -0.04 2.99 3.09 1u7wA1 LYS 318 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 1u7wA1 ASP 319 H 0.04 0.01 0.09 -0.55 8.40 7.99 1u7wA1 ASP 319 HA 0.02 0.11 0.76 -0.75 4.63 4.77 1u7wA1 ASP 319 HB2 0.11 -0.02 0.14 -0.04 2.71 2.90 1u7wA1 ASP 319 HB3 0.36 0.05 -0.03 -0.04 2.70 3.03 1u7wA1 HIS 320 H -0.21 0.12 0.11 -0.55 8.41 7.88 1u7wA1 HIS 320 HA 0.03 0.03 0.30 -0.75 4.63 4.23 1u7wA1 HIS 320 HB2 0.01 0.09 0.01 -0.04 3.26 3.34 1u7wA1 HIS 320 HB3 0.02 0.22 0.22 -0.04 3.20 3.61 1u7wA1 HIS 320 HD2 0.02 0.08 0.03 -0.04 6.97 7.06 1u7wA1 HIS 320 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.64 1u7wA1 ARG 321 H 0.02 0.03 -0.25 -0.55 8.46 7.70 1u7wA1 ARG 321 HA 0.03 0.12 0.44 -0.75 4.34 4.18 1u7wA1 ARG 321 HB2 0.01 0.17 -0.13 -0.04 1.90 1.91 1u7wA1 ARG 321 HB3 0.03 -0.15 0.05 -0.04 1.80 1.69 1u7wA1 ARG 321 HG2 0.04 -0.02 -0.19 -0.04 1.67 1.47 1u7wA1 ARG 321 HG3 0.01 0.09 0.02 -0.04 1.67 1.74 1u7wA1 ARG 321 HD2 0.00 0.20 -0.01 -0.04 3.22 3.37 1u7wA1 ARG 321 HD3 0.02 -0.17 0.02 -0.04 3.22 3.05 1u7wA1 PRO 322 HA 0.13 0.13 0.52 -0.51 4.44 4.71 1u7wA1 PRO 322 HB2 0.13 -0.10 -0.38 -0.04 2.28 1.89 1u7wA1 PRO 322 HB3 0.09 0.27 -0.15 -0.04 2.02 2.20 1u7wA1 PRO 322 HG2 0.05 -0.07 -0.20 -0.04 2.03 1.78 1u7wA1 PRO 322 HG3 0.04 -0.05 -0.08 -0.04 2.03 1.90 1u7wA1 PRO 322 HD2 -0.01 0.10 0.19 -0.04 3.68 3.92 1u7wA1 PRO 322 HD3 0.04 0.30 0.17 -0.04 3.65 4.12 1u7wA1 TYR 323 H 0.28 0.63 0.33 -0.55 8.29 8.98 1u7wA1 TYR 323 HA 0.12 0.05 0.57 -0.75 4.56 4.54 1u7wA1 TYR 323 HB2 0.37 0.06 0.19 -0.04 3.06 3.64 1u7wA1 TYR 323 HB3 0.09 -0.06 0.25 -0.04 2.98 3.22 1u7wA1 TYR 323 HD2 0.09 -0.02 -0.05 -0.04 7.15 7.13 1u7wA1 TYR 323 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.72 1u7wA1 VAL 324 H -0.37 0.13 0.24 -0.55 8.24 7.68 1u7wA1 VAL 324 HA 0.06 0.29 1.22 -0.75 4.13 4.95 1u7wA1 VAL 324 HB -0.08 -0.12 0.21 -0.04 2.12 2.10 1u7wA1 VAL 324 HG13 0.10 -0.00 -0.12 -0.04 0.97 0.90 1u7wA1 VAL 324 HG23 -0.01 0.08 -0.19 -0.04 0.95 0.79 1u7wA1 VAL 325 H 0.11 0.73 0.45 -0.55 8.24 8.98 1u7wA1 VAL 325 HA -0.04 0.25 1.08 -0.75 4.13 4.67 1u7wA1 VAL 325 HB 0.09 -0.07 0.11 -0.04 2.12 2.20 1u7wA1 VAL 325 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 1u7wA1 VAL 325 HG23 0.07 0.00 -0.23 -0.04 0.95 0.75 1u7wA1 GLY 326 H 0.03 0.53 0.32 -0.55 8.43 8.77 1u7wA1 GLY 326 HA2 0.23 0.16 1.03 -0.51 4.01 4.92 1u7wA1 GLY 326 HA3 0.11 0.04 0.37 -0.51 4.01 4.03 1u7wA1 PHE 327 H 0.27 0.29 0.28 -0.55 8.34 8.62 1u7wA1 PHE 327 HA 0.06 0.15 0.96 -0.75 4.62 5.04 1u7wA1 PHE 327 HB2 0.03 0.08 0.10 -0.04 3.15 3.32 1u7wA1 PHE 327 HB3 0.04 -0.04 0.03 -0.04 3.06 3.05 1u7wA1 PHE 327 HD2 0.03 -0.04 -0.41 -0.04 7.28 6.82 1u7wA1 PHE 327 HE2 0.02 -0.02 -0.20 -0.04 7.38 7.14 1u7wA1 PHE 327 HZ 0.02 -0.00 -0.15 -0.04 7.32 7.14 1u7wA1 ALA 328 H 0.12 0.62 0.26 -0.55 8.40 8.85 1u7wA1 ALA 328 HA 0.09 0.06 0.56 -0.75 4.34 4.30 1u7wA1 ALA 328 HB3 0.04 0.02 -0.09 -0.04 1.41 1.35 1u7wA1 ALA 329 H 0.08 0.21 0.10 -0.55 8.40 8.25 1u7wA1 ALA 329 HA 0.09 0.27 1.03 -0.75 4.34 4.98 1u7wA1 ALA 329 HB3 0.08 -0.01 0.06 -0.04 1.41 1.51 1u7wA1 GLU 330 H 0.08 0.30 0.16 -0.55 8.60 8.60 1u7wA1 GLU 330 HA 0.08 0.15 0.90 -0.75 4.29 4.67 1u7wA1 GLU 330 HB2 0.11 -0.14 -0.11 -0.04 2.09 1.91 1u7wA1 GLU 330 HB3 0.21 0.17 -0.05 -0.04 1.99 2.28 1u7wA1 GLU 330 HG2 0.09 -0.04 -0.25 -0.04 2.34 2.09 1u7wA1 GLU 330 HG3 0.16 0.09 0.03 -0.04 2.34 2.58 1u7wA1 THR 331 H 0.09 0.13 0.17 -0.55 8.28 8.11 1u7wA1 THR 331 HA 0.06 0.19 0.70 -0.75 4.39 4.58 1u7wA1 THR 331 HB 0.05 0.03 0.03 -0.04 4.32 4.38 1u7wA1 THR 331 HG23 0.05 0.02 0.02 -0.04 1.22 1.26 1u7wA1 ASN 332 H 0.12 0.13 0.12 -0.55 8.53 8.36 1u7wA1 ASN 332 HA 0.04 0.18 0.80 -0.75 4.76 5.03 1u7wA1 ASN 332 HB2 0.03 -0.01 0.05 -0.04 2.88 2.90 1u7wA1 ASN 332 HB3 0.05 0.07 -0.04 -0.04 2.79 2.82 1u7wA1 ASN 332 HD21 0.19 0.03 -0.03 -0.04 7.03 7.18 1u7wA1 ASN 332 HD22 0.05 -0.00 -0.12 -0.04 7.74 7.63 1u7wA1 ASN 333 H -0.02 0.16 0.08 -0.55 8.53 8.21 1u7wA1 ASN 333 HA -0.10 -0.00 0.34 -0.75 4.76 4.25 1u7wA1 ASN 333 HB2 -0.60 0.19 0.05 -0.04 2.88 2.48 1u7wA1 ASN 333 HB3 -0.45 -0.08 0.10 -0.04 2.79 2.32 1u7wA1 ASN 333 HD21 -0.10 0.07 0.01 -0.04 7.03 6.96 1u7wA1 ASN 333 HD22 -0.13 -0.03 0.05 -0.04 7.74 7.59 1u7wA1 VAL 334 H 0.01 0.11 -0.09 -0.55 8.24 7.72 1u7wA1 VAL 334 HA 0.07 0.16 0.31 -0.75 4.13 3.92 1u7wA1 VAL 334 HB 0.09 -0.07 0.04 -0.04 2.12 2.13 1u7wA1 VAL 334 HG13 0.11 0.02 -0.23 -0.04 0.97 0.83 1u7wA1 VAL 334 HG23 0.07 0.03 -0.16 -0.04 0.95 0.85 1u7wA1 GLU 335 H -0.01 0.08 -0.01 -0.55 8.60 8.12 1u7wA1 GLU 335 HA -0.39 0.14 0.33 -0.75 4.29 3.62 1u7wA1 GLU 335 HB2 -0.06 -0.10 0.09 -0.04 2.09 1.97 1u7wA1 GLU 335 HB3 -0.17 0.11 -0.05 -0.04 1.99 1.83 1u7wA1 GLU 335 HG2 0.27 0.09 -0.02 -0.04 2.34 2.64 1u7wA1 GLU 335 HG3 0.14 -0.09 0.04 -0.04 2.34 2.40 1u7wA1 GLU 336 H -0.15 0.03 -0.19 -0.55 8.60 7.75 1u7wA1 GLU 336 HA -0.16 0.09 0.27 -0.75 4.29 3.75 1u7wA1 GLU 336 HB2 -0.34 -0.02 0.01 -0.04 2.09 1.70 1u7wA1 GLU 336 HB3 -0.21 0.08 -0.04 -0.04 1.99 1.78 1u7wA1 GLU 336 HG2 -0.12 0.08 0.01 -0.04 2.34 2.27 1u7wA1 GLU 336 HG3 -0.13 -0.12 0.03 -0.04 2.34 2.09 1u7wA1 TYR 337 H -0.11 0.28 -0.37 -0.55 8.29 7.53 1u7wA1 TYR 337 HA -0.06 0.03 0.43 -0.75 4.56 4.21 1u7wA1 TYR 337 HB2 -0.04 0.25 0.19 -0.04 3.06 3.42 1u7wA1 TYR 337 HB3 -0.03 -0.04 0.01 -0.04 2.98 2.88 1u7wA1 TYR 337 HD2 -0.02 0.07 0.06 -0.04 7.15 7.22 1u7wA1 TYR 337 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 1u7wA1 ALA 338 H -0.07 0.50 -0.18 -0.55 8.40 8.10 1u7wA1 ALA 338 HA -0.04 0.02 0.40 -0.75 4.34 3.96 1u7wA1 ALA 338 HB3 -0.21 -0.00 0.01 -0.04 1.41 1.17 1u7wA1 ARG 339 H -0.35 0.78 0.00 -0.55 8.46 8.34 1u7wA1 ARG 339 HA -0.22 0.05 0.36 -0.75 4.34 3.77 1u7wA1 ARG 339 HB2 -0.23 0.05 0.05 -0.04 1.90 1.73 1u7wA1 ARG 339 HB3 -0.14 0.00 -0.05 -0.04 1.80 1.57 1u7wA1 ARG 339 HG2 -0.29 0.06 -0.01 -0.04 1.67 1.39 1u7wA1 ARG 339 HG3 -0.84 -0.03 -0.03 -0.04 1.67 0.73 1u7wA1 ARG 339 HD2 -0.18 -0.09 -0.12 -0.04 3.22 2.79 1u7wA1 ARG 339 HD3 -0.11 0.04 -0.05 -0.04 3.22 3.06 1u7wA1 GLN 340 H -0.05 0.46 -0.32 -0.55 8.47 8.01 1u7wA1 GLN 340 HA -0.02 0.04 0.42 -0.75 4.36 4.05 1u7wA1 GLN 340 HB2 0.06 0.08 0.12 -0.04 2.15 2.37 1u7wA1 GLN 340 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 1u7wA1 GLN 340 HG2 -0.01 -0.05 -0.00 -0.04 2.40 2.29 1u7wA1 GLN 340 HG3 -0.00 0.48 0.10 -0.04 2.39 2.92 1u7wA1 GLN 340 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 1u7wA1 GLN 340 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1u7wA1 LYS 341 H -0.01 0.48 -0.10 -0.55 8.42 8.24 1u7wA1 LYS 341 HA -0.00 -0.01 0.39 -0.75 4.32 3.94 1u7wA1 LYS 341 HB2 -0.01 0.12 0.13 -0.04 1.87 2.07 1u7wA1 LYS 341 HB3 0.01 -0.04 -0.05 -0.04 1.79 1.67 1u7wA1 LYS 341 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 1u7wA1 LYS 341 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 1u7wA1 LYS 341 HD2 0.00 0.02 -0.09 -0.04 1.69 1.59 1u7wA1 LYS 341 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1u7wA1 LYS 341 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.90 1u7wA1 LYS 341 HE3 -0.08 0.00 -0.01 -0.04 2.99 2.86 1u7wA1 ARG 342 H -0.03 0.54 -0.30 -0.55 8.46 8.13 1u7wA1 ARG 342 HA 0.01 -0.03 0.27 -0.75 4.34 3.84 1u7wA1 ARG 342 HB2 0.00 0.00 -0.03 -0.04 1.90 1.83 1u7wA1 ARG 342 HB3 -0.00 0.08 0.03 -0.04 1.80 1.87 1u7wA1 ARG 342 HG2 0.04 0.15 -0.33 -0.04 1.67 1.49 1u7wA1 ARG 342 HG3 0.06 -0.11 -0.38 -0.04 1.67 1.19 1u7wA1 ARG 342 HD2 0.17 0.08 -0.35 -0.04 3.22 3.07 1u7wA1 ARG 342 HD3 0.13 -0.09 -0.28 -0.04 3.22 2.94 1u7wA1 ILE 343 H -0.01 0.43 -0.12 -0.55 8.25 8.01 1u7wA1 ILE 343 HA 0.01 0.12 0.47 -0.75 4.18 4.02 1u7wA1 ILE 343 HB -0.01 0.05 0.14 -0.04 1.89 2.03 1u7wA1 ILE 343 HG12 0.01 -0.01 0.02 -0.04 1.49 1.46 1u7wA1 ILE 343 HG13 0.01 -0.02 -0.04 -0.04 1.21 1.12 1u7wA1 ILE 343 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1u7wA1 ILE 343 HD13 -0.02 0.03 -0.00 -0.04 0.88 0.84 1u7wA1 ARG 344 H -0.00 0.63 -0.06 -0.55 8.46 8.47 1u7wA1 ARG 344 HA -0.00 0.09 0.49 -0.75 4.34 4.17 1u7wA1 ARG 344 HB2 -0.00 0.10 0.11 -0.04 1.90 2.07 1u7wA1 ARG 344 HB3 -0.00 -0.05 -0.03 -0.04 1.80 1.67 1u7wA1 ARG 344 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.61 1u7wA1 ARG 344 HG3 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1u7wA1 ARG 344 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 1u7wA1 ARG 344 HD3 0.00 0.05 -0.02 -0.04 3.22 3.22 1u7wA1 LYS 345 H 0.00 0.50 -0.14 -0.55 8.42 8.23 1u7wA1 LYS 345 HA -0.01 -0.00 0.51 -0.75 4.32 4.07 1u7wA1 LYS 345 HB2 0.01 0.45 0.13 -0.04 1.87 2.41 1u7wA1 LYS 345 HB3 0.01 -0.04 -0.14 -0.04 1.79 1.58 1u7wA1 LYS 345 HG2 0.01 -0.13 -0.05 -0.04 1.46 1.25 1u7wA1 LYS 345 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.37 1u7wA1 LYS 345 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1u7wA1 LYS 345 HD3 0.00 0.06 0.05 -0.04 1.68 1.75 1u7wA1 LYS 345 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1u7wA1 LYS 345 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1u7wA1 ASN 346 H 0.00 0.07 -0.65 -0.55 8.53 7.41 1u7wA1 ASN 346 HA 0.01 0.03 0.31 -0.75 4.76 4.36 1u7wA1 ASN 346 HB2 0.00 -0.03 -0.21 -0.04 2.88 2.60 1u7wA1 ASN 346 HB3 -0.01 0.20 0.10 -0.04 2.79 3.04 1u7wA1 ASN 346 HD21 0.01 -0.08 0.06 -0.04 7.03 6.97 1u7wA1 ASN 346 HD22 -0.00 0.16 0.06 -0.04 7.74 7.92 1u7wA1 LEU 347 H 0.01 0.47 0.06 -0.55 8.37 8.37 1u7wA1 LEU 347 HA -0.02 0.12 0.54 -0.75 4.35 4.24 1u7wA1 LEU 347 HB2 0.02 -0.06 -0.16 -0.04 1.64 1.39 1u7wA1 LEU 347 HB3 -0.00 -0.01 -0.01 -0.04 1.64 1.58 1u7wA1 LEU 347 HG 0.02 0.08 -0.10 -0.04 1.64 1.59 1u7wA1 LEU 347 HD13 0.04 -0.06 -0.12 -0.04 0.93 0.75 1u7wA1 LEU 347 HD23 0.03 0.01 -0.29 -0.04 0.89 0.60 1u7wA1 ASP 348 H -0.16 0.35 0.33 -0.55 8.40 8.37 1u7wA1 ASP 348 HA 0.02 0.12 0.69 -0.75 4.63 4.70 1u7wA1 ASP 348 HB2 -0.81 0.11 0.27 -0.04 2.71 2.24 1u7wA1 ASP 348 HB3 -0.09 -0.06 0.08 -0.04 2.70 2.59 1u7wA1 LEU 349 H -0.10 0.40 0.33 -0.55 8.37 8.45 1u7wA1 LEU 349 HA 0.19 0.32 0.90 -0.75 4.35 5.01 1u7wA1 LEU 349 HB2 0.13 0.03 -0.12 -0.04 1.64 1.64 1u7wA1 LEU 349 HB3 0.01 -0.03 0.03 -0.04 1.64 1.60 1u7wA1 LEU 349 HG 0.06 0.00 -0.14 -0.04 1.64 1.52 1u7wA1 LEU 349 HD13 0.18 0.10 -0.07 -0.04 0.93 1.10 1u7wA1 LEU 349 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.70 1u7wA1 ILE 350 H 0.17 0.51 0.37 -0.55 8.25 8.75 1u7wA1 ILE 350 HA -0.03 0.15 0.74 -0.75 4.18 4.28 1u7wA1 ILE 350 HB 0.04 0.05 -0.26 -0.04 1.89 1.68 1u7wA1 ILE 350 HG12 0.01 -0.03 -0.31 -0.04 1.49 1.11 1u7wA1 ILE 350 HG13 0.00 -0.04 -0.32 -0.04 1.21 0.81 1u7wA1 ILE 350 HG23 0.10 0.04 -0.18 -0.04 0.93 0.86 1u7wA1 ILE 350 HD13 0.01 0.05 -0.20 -0.04 0.88 0.70 1u7wA1 CYS 351 H -0.26 0.39 0.17 -0.55 8.50 8.25 1u7wA1 CYS 351 HA -0.02 0.20 0.92 -0.75 4.58 4.92 1u7wA1 CYS 351 HB2 -1.23 -0.07 0.18 -0.04 2.97 1.81 1u7wA1 CYS 351 HB3 -0.32 -0.01 0.01 -0.04 2.97 2.61 1u7wA1 ALA 352 H 0.17 0.63 0.29 -0.55 8.40 8.94 1u7wA1 ALA 352 HA 0.08 0.47 1.05 -0.75 4.34 5.19 1u7wA1 ALA 352 HB3 0.14 -0.03 0.01 -0.04 1.41 1.49 1u7wA1 ASN 353 H 0.11 0.35 0.33 -0.55 8.53 8.77 1u7wA1 ASN 353 HA 0.11 0.10 0.67 -0.75 4.76 4.89 1u7wA1 ASN 353 HB2 0.10 0.05 -0.18 -0.04 2.88 2.81 1u7wA1 ASN 353 HB3 0.12 0.10 -0.14 -0.04 2.79 2.83 1u7wA1 ASN 353 HD21 0.11 -0.06 -0.11 -0.04 7.03 6.93 1u7wA1 ASN 353 HD22 0.09 0.06 -0.21 -0.04 7.74 7.63 1u7wA1 ASP 354 H 0.08 0.16 4.50 -0.55 8.40 12.60 1u7wA1 ASP 354 HA 0.07 0.49 1.04 -0.75 4.63 5.49 1u7wA1 ASP 354 HB2 0.08 -0.12 0.10 -0.04 2.71 2.73 1u7wA1 ASP 354 HB3 0.06 -0.02 -0.00 -0.04 2.70 2.70 1u7wA1 VAL 355 H 0.05 0.43 0.22 -0.55 8.24 8.39 1u7wA1 VAL 355 HA 0.04 0.21 0.66 -0.75 4.13 4.28 1u7wA1 VAL 355 HB 0.04 0.05 -0.13 -0.04 2.12 2.04 1u7wA1 VAL 355 HG13 0.05 0.01 -0.08 -0.04 0.97 0.91 1u7wA1 VAL 355 HG23 0.02 0.00 0.04 -0.04 0.95 0.97 1u7wA1 LEU 369 HA 0.11 0.04 0.39 -0.75 4.35 4.13 1u7wA1 LEU 369 HB2 0.06 -0.02 0.00 -0.04 1.64 1.64 1u7wA1 LEU 369 HB3 0.08 -0.16 0.13 -0.04 1.64 1.64 1u7wA1 LEU 369 HG 0.09 -0.03 0.02 -0.04 1.64 1.68 1u7wA1 LEU 369 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.93 1u7wA1 LEU 369 HD23 0.13 -0.02 -0.11 -0.04 0.89 0.85 1u7wA1 HIS 370 H 0.14 0.15 0.15 -0.55 8.41 8.31 1u7wA1 HIS 370 HA -0.05 0.14 0.74 -0.75 4.63 4.71 1u7wA1 HIS 370 HB2 0.08 0.15 -0.26 -0.04 3.26 3.19 1u7wA1 HIS 370 HB3 0.26 -0.15 0.01 -0.04 3.20 3.28 1u7wA1 HIS 370 HD2 0.18 -0.10 -0.06 -0.04 6.97 6.94 1u7wA1 HIS 370 HE1 -0.37 -0.03 -0.11 -0.04 7.75 7.19 1u7wA1 LEU 371 H 0.12 0.52 0.32 -0.55 8.37 8.79 1u7wA1 LEU 371 HA 0.13 0.30 1.07 -0.75 4.35 5.10 1u7wA1 LEU 371 HB2 0.35 -0.08 0.06 -0.04 1.64 1.93 1u7wA1 LEU 371 HB3 0.27 0.07 0.01 -0.04 1.64 1.94 1u7wA1 LEU 371 HG 0.07 -0.04 -0.06 -0.04 1.64 1.57 1u7wA1 LEU 371 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 1u7wA1 LEU 371 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 1u7wA1 PHE 372 H 0.37 0.55 0.41 -0.55 8.34 9.11 1u7wA1 PHE 372 HA -0.08 0.21 1.09 -0.75 4.62 5.09 1u7wA1 PHE 372 HB2 -0.00 -0.06 0.04 -0.04 3.15 3.09 1u7wA1 PHE 372 HB3 -0.08 0.12 0.06 -0.04 3.06 3.12 1u7wA1 PHE 372 HD2 -0.15 0.08 -0.09 -0.04 7.28 7.08 1u7wA1 PHE 372 HE2 -0.33 -0.02 -0.11 -0.04 7.38 6.88 1u7wA1 PHE 372 HZ -0.97 -0.10 -0.09 -0.04 7.32 6.11 1u7wA1 TRP 373 H -0.25 0.55 0.19 -0.55 7.97 7.91 1u7wA1 TRP 373 HA 0.08 0.31 0.74 -0.75 4.62 5.00 1u7wA1 TRP 373 HB2 0.09 -0.11 0.32 -0.04 3.23 3.49 1u7wA1 TRP 373 HB3 0.09 0.06 0.08 -0.04 3.23 3.42 1u7wA1 TRP 373 HD1 0.05 -0.12 0.07 -0.04 7.22 7.18 1u7wA1 TRP 373 HE1 0.02 0.06 -0.16 -0.04 10.20 10.09 1u7wA1 TRP 373 HE3 0.02 -0.12 -0.67 -0.04 7.59 6.77 1u7wA1 TRP 373 HZ2 -0.00 0.04 -0.16 -0.04 7.44 7.28 1u7wA1 TRP 373 HZ3 -0.07 -0.06 -0.37 -0.04 7.13 6.60 1u7wA1 TRP 373 HH2 -0.03 0.04 -0.39 -0.04 7.19 6.77 1u7wA1 GLN 374 H 0.48 0.18 0.21 -0.55 8.47 8.79 1u7wA1 GLN 374 HA 0.08 0.16 0.60 -0.75 4.36 4.44 1u7wA1 GLN 374 HB2 0.17 0.10 0.18 -0.04 2.15 2.56 1u7wA1 GLN 374 HB3 0.20 -0.08 0.18 -0.04 2.02 2.28 1u7wA1 GLN 374 HG2 0.08 0.01 0.02 -0.04 2.40 2.47 1u7wA1 GLN 374 HG3 0.06 -0.02 -0.11 -0.04 2.39 2.28 1u7wA1 GLN 374 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 1u7wA1 GLN 374 HE22 0.03 -0.04 0.02 -0.04 7.69 7.66 1u7wA1 ASP 375 H 0.27 0.05 0.05 -0.55 8.40 8.23 1u7wA1 ASP 375 HA -0.06 0.22 0.73 -0.75 4.63 4.76 1u7wA1 ASP 375 HB2 0.28 -0.01 0.03 -0.04 2.71 2.97 1u7wA1 ASP 375 HB3 0.07 0.00 0.13 -0.04 2.70 2.86 1u7wA1 GLY 376 H -1.20 0.10 -0.30 -0.55 8.43 6.47 1u7wA1 GLY 376 HA2 -0.50 0.12 0.39 -0.51 4.01 3.51 1u7wA1 GLY 376 HA3 -0.83 0.05 0.35 -0.51 4.01 3.07 1u7wA1 ASP 377 H -0.71 0.39 0.25 -0.55 8.40 7.78 1u7wA1 ASP 377 HA -0.82 0.28 0.68 -0.75 4.63 4.02 1u7wA1 ASP 377 HB2 -0.79 0.08 0.16 -0.04 2.71 2.11 1u7wA1 ASP 377 HB3 -0.41 0.03 -0.14 -0.04 2.70 2.14 1u7wA1 LYS 378 H -0.03 0.56 0.36 -0.55 8.42 8.77 1u7wA1 LYS 378 HA 0.02 0.10 0.61 -0.75 4.32 4.30 1u7wA1 LYS 378 HB2 0.39 0.11 -0.16 -0.04 1.87 2.17 1u7wA1 LYS 378 HB3 0.30 -0.06 -0.08 -0.04 1.79 1.90 1u7wA1 LYS 378 HG2 0.06 0.04 -0.18 -0.04 1.46 1.33 1u7wA1 LYS 378 HG3 0.06 -0.02 0.14 -0.04 1.46 1.60 1u7wA1 LYS 378 HD2 0.14 0.02 -0.04 -0.04 1.69 1.76 1u7wA1 LYS 378 HD3 0.07 -0.03 -0.10 -0.04 1.68 1.58 1u7wA1 LYS 378 HE2 0.03 0.03 -0.04 -0.04 2.99 2.96 1u7wA1 LYS 378 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 1u7wA1 VAL 379 H -0.04 0.24 0.19 -0.55 8.24 8.08 1u7wA1 VAL 379 HA -0.12 0.17 0.97 -0.75 4.13 4.40 1u7wA1 VAL 379 HB -0.16 -0.04 0.06 -0.04 2.12 1.94 1u7wA1 VAL 379 HG13 -0.13 0.07 -0.07 -0.04 0.97 0.80 1u7wA1 VAL 379 HG23 -0.73 -0.01 -0.12 -0.04 0.95 0.05 1u7wA1 LEU 380 H -0.02 0.40 0.08 -0.55 8.37 8.28 1u7wA1 LEU 380 HA -0.00 0.15 0.84 -0.75 4.35 4.58 1u7wA1 LEU 380 HB2 0.02 0.05 -0.02 -0.04 1.64 1.65 1u7wA1 LEU 380 HB3 0.02 0.01 -0.01 -0.04 1.64 1.61 1u7wA1 LEU 380 HG 0.02 -0.16 -0.60 -0.04 1.64 0.86 1u7wA1 LEU 380 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.75 1u7wA1 LEU 380 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 1u7wA1 PRO 381 HA 0.00 0.02 0.38 -0.51 4.44 4.34 1u7wA1 PRO 381 HB2 0.01 0.09 0.02 -0.04 2.28 2.36 1u7wA1 PRO 381 HB3 0.00 -0.03 0.15 -0.04 2.02 2.10 1u7wA1 PRO 381 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1u7wA1 PRO 381 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 1u7wA1 PRO 381 HD2 0.01 0.08 0.14 -0.04 3.68 3.86 1u7wA1 PRO 381 HD3 -0.00 0.17 0.22 -0.04 3.65 3.99 1u7wA1 LEU 382 H 0.01 0.02 0.19 -0.55 8.37 8.04 1u7wA1 LEU 382 HA 0.03 0.14 0.54 -0.75 4.35 4.30 1u7wA1 LEU 382 HB2 0.02 0.05 0.15 -0.04 1.64 1.82 1u7wA1 LEU 382 HB3 0.01 -0.05 0.11 -0.04 1.64 1.68 1u7wA1 LEU 382 HG 0.02 -0.01 -0.14 -0.04 1.64 1.47 1u7wA1 LEU 382 HD13 0.03 -0.00 0.09 -0.04 0.93 1.00 1u7wA1 LEU 382 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1u7wA1 GLU 383 H 0.03 0.22 0.16 -0.55 8.60 8.46 1u7wA1 GLU 383 HA 0.02 0.07 0.35 -0.75 4.29 3.97 1u7wA1 GLU 383 HB2 0.02 0.32 -0.47 -0.04 2.09 1.92 1u7wA1 GLU 383 HB3 0.02 -0.01 -0.25 -0.04 1.99 1.71 1u7wA1 GLU 383 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 1u7wA1 GLU 383 HG3 0.01 -0.28 0.20 -0.04 2.34 2.23 1u7wA1 ARG 384 H 0.02 0.18 0.12 -0.55 8.46 8.22 1u7wA1 ARG 384 HA 0.01 0.09 0.49 -0.75 4.34 4.18 1u7wA1 ARG 384 HB2 0.01 0.12 0.15 -0.04 1.90 2.14 1u7wA1 ARG 384 HB3 0.01 -0.06 0.18 -0.04 1.80 1.90 1u7wA1 ARG 384 HG2 0.01 -0.20 -0.06 -0.04 1.67 1.39 1u7wA1 ARG 384 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 1u7wA1 ARG 384 HD2 0.01 0.06 0.04 -0.04 3.22 3.29 1u7wA1 ARG 384 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 1u7wA1 LYS 385 H 0.02 0.19 0.21 -0.55 8.42 8.28 1u7wA1 LYS 385 HA 0.03 0.10 0.29 -0.75 4.32 3.99 1u7wA1 LYS 385 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 1u7wA1 LYS 385 HB3 0.02 0.06 -0.06 -0.04 1.79 1.77 1u7wA1 LYS 385 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.38 1u7wA1 LYS 385 HG3 0.02 -0.01 -0.11 -0.04 1.46 1.32 1u7wA1 LYS 385 HD2 0.03 0.06 0.04 -0.04 1.69 1.77 1u7wA1 LYS 385 HD3 0.02 0.03 0.07 -0.04 1.68 1.76 1u7wA1 LYS 385 HE2 0.02 0.08 0.01 -0.04 2.99 3.06 1u7wA1 LYS 385 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 1u7wA1 GLU 386 H 0.02 0.07 -0.27 -0.55 8.60 7.86 1u7wA1 GLU 386 HA 0.02 0.10 0.35 -0.75 4.29 4.02 1u7wA1 GLU 386 HB2 0.02 -0.08 0.06 -0.04 2.09 2.04 1u7wA1 GLU 386 HB3 0.02 0.09 -0.09 -0.04 1.99 1.97 1u7wA1 GLU 386 HG2 0.01 0.06 -0.00 -0.04 2.34 2.37 1u7wA1 GLU 386 HG3 0.02 0.07 0.01 -0.04 2.34 2.40 1u7wA1 LEU 387 H 0.02 0.09 -0.10 -0.55 8.37 7.84 1u7wA1 LEU 387 HA 0.02 0.08 0.42 -0.75 4.35 4.11 1u7wA1 LEU 387 HB2 0.02 -0.08 0.17 -0.04 1.64 1.70 1u7wA1 LEU 387 HB3 0.02 0.04 -0.04 -0.04 1.64 1.63 1u7wA1 LEU 387 HG 0.01 0.03 0.02 -0.04 1.64 1.67 1u7wA1 LEU 387 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1u7wA1 LEU 387 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1u7wA1 LEU 388 H 0.03 0.61 -0.32 -0.55 8.37 8.13 1u7wA1 LEU 388 HA 0.04 0.01 0.27 -0.75 4.35 3.91 1u7wA1 LEU 388 HB2 0.04 0.16 0.00 -0.04 1.64 1.80 1u7wA1 LEU 388 HB3 0.06 -0.03 -0.09 -0.04 1.64 1.54 1u7wA1 LEU 388 HG 0.03 -0.08 -0.33 -0.04 1.64 1.22 1u7wA1 LEU 388 HD13 0.04 -0.05 -0.12 -0.04 0.93 0.76 1u7wA1 LEU 388 HD23 0.05 0.01 -0.06 -0.04 0.89 0.86 1u7wA1 GLY 389 H 0.03 0.40 -0.50 -0.55 8.43 7.82 1u7wA1 GLY 389 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 1u7wA1 GLY 389 HA3 0.03 0.08 0.10 -0.51 4.01 3.71 1u7wA1 GLN 390 H 0.02 0.35 -0.18 -0.55 8.47 8.12 1u7wA1 GLN 390 HA 0.01 0.11 0.57 -0.75 4.36 4.30 1u7wA1 GLN 390 HB2 0.01 0.05 0.17 -0.04 2.15 2.35 1u7wA1 GLN 390 HB3 0.01 -0.00 0.02 -0.04 2.02 2.01 1u7wA1 GLN 390 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 1u7wA1 GLN 390 HG3 0.02 0.13 0.03 -0.04 2.39 2.53 1u7wA1 GLN 390 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 1u7wA1 GLN 390 HE22 0.02 -0.04 -0.14 -0.04 7.69 7.48 1u7wA1 LEU 391 H 0.02 0.67 0.05 -0.55 8.37 8.57 1u7wA1 LEU 391 HA 0.01 0.06 0.40 -0.75 4.35 4.07 1u7wA1 LEU 391 HB2 0.03 0.02 0.08 -0.04 1.64 1.73 1u7wA1 LEU 391 HB3 0.02 0.01 -0.12 -0.04 1.64 1.51 1u7wA1 LEU 391 HG 0.01 -0.00 -0.01 -0.04 1.64 1.60 1u7wA1 LEU 391 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 1u7wA1 LEU 391 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 1u7wA1 LEU 392 H 0.04 0.57 -0.11 -0.55 8.37 8.32 1u7wA1 LEU 392 HA 0.04 -0.00 0.31 -0.75 4.35 3.94 1u7wA1 LEU 392 HB2 0.09 0.22 0.14 -0.04 1.64 2.06 1u7wA1 LEU 392 HB3 0.10 0.03 -0.00 -0.04 1.64 1.72 1u7wA1 LEU 392 HG 0.17 -0.01 -0.13 -0.04 1.64 1.62 1u7wA1 LEU 392 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 1u7wA1 LEU 392 HD23 0.33 -0.01 -0.09 -0.04 0.89 1.08 1u7wA1 LEU 393 H 0.03 0.40 -0.41 -0.55 8.37 7.85 1u7wA1 LEU 393 HA 0.02 -0.01 0.33 -0.75 4.35 3.94 1u7wA1 LEU 393 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 1u7wA1 LEU 393 HB3 0.01 0.10 0.10 -0.04 1.64 1.81 1u7wA1 LEU 393 HG -0.01 -0.06 -0.34 -0.04 1.64 1.18 1u7wA1 LEU 393 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1u7wA1 LEU 393 HD23 -0.02 -0.01 -0.27 -0.04 0.89 0.55 1u7wA1 ASP 394 H 0.00 0.45 -0.42 -0.55 8.40 7.88 1u7wA1 ASP 394 HA -0.01 0.00 0.39 -0.75 4.63 4.25 1u7wA1 ASP 394 HB2 0.00 0.23 0.30 -0.04 2.71 3.20 1u7wA1 ASP 394 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.64 1u7wA1 GLU 395 H -0.01 0.68 -0.05 -0.55 8.60 8.67 1u7wA1 GLU 395 HA -0.07 -0.02 0.33 -0.75 4.29 3.78 1u7wA1 GLU 395 HB2 -0.01 0.11 0.06 -0.04 2.09 2.21 1u7wA1 GLU 395 HB3 -0.04 0.03 -0.08 -0.04 1.99 1.86 1u7wA1 GLU 395 HG2 -0.02 -0.05 -0.11 -0.04 2.34 2.13 1u7wA1 GLU 395 HG3 -0.13 -0.02 -0.07 -0.04 2.34 2.07 1u7wA1 ILE 396 H -0.01 0.56 -0.33 -0.55 8.25 7.92 1u7wA1 ILE 396 HA 0.00 0.01 0.38 -0.75 4.18 3.82 1u7wA1 ILE 396 HB 0.02 0.10 0.09 -0.04 1.89 2.06 1u7wA1 ILE 396 HG12 0.06 -0.07 -0.10 -0.04 1.49 1.33 1u7wA1 ILE 396 HG13 0.04 0.31 -0.00 -0.04 1.21 1.52 1u7wA1 ILE 396 HG23 0.12 -0.02 -0.18 -0.04 0.93 0.81 1u7wA1 ILE 396 HD13 0.11 -0.04 -0.19 -0.04 0.88 0.73 1u7wA1 VAL 397 H -0.02 0.68 -0.05 -0.55 8.24 8.30 1u7wA1 VAL 397 HA -0.01 0.01 0.40 -0.75 4.13 3.77 1u7wA1 VAL 397 HB -0.02 0.12 0.19 -0.04 2.12 2.36 1u7wA1 VAL 397 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1u7wA1 VAL 397 HG23 -0.03 0.03 0.03 -0.04 0.95 0.93 1u7wA1 THR 398 H -0.06 0.64 -0.09 -0.55 8.28 8.22 1u7wA1 THR 398 HA -0.07 -0.02 0.32 -0.75 4.39 3.87 1u7wA1 THR 398 HB -0.13 0.13 0.05 -0.04 4.32 4.33 1u7wA1 THR 398 HG23 -0.08 -0.03 -0.08 -0.04 1.22 0.99 1u7wA1 ARG 399 H -0.17 0.44 -0.44 -0.55 8.46 7.73 1u7wA1 ARG 399 HA -0.32 -0.02 0.47 -0.75 4.34 3.72 1u7wA1 ARG 399 HB2 -0.15 0.16 0.13 -0.04 1.90 2.00 1u7wA1 ARG 399 HB3 -0.10 -0.05 -0.06 -0.04 1.80 1.55 1u7wA1 ARG 399 HG2 -0.56 0.08 -0.04 -0.04 1.67 1.11 1u7wA1 ARG 399 HG3 -0.61 -0.07 -0.09 -0.04 1.67 0.86 1u7wA1 ARG 399 HD2 -1.64 -0.05 -0.06 -0.04 3.22 1.42 1u7wA1 ARG 399 HD3 -0.62 0.01 0.04 -0.04 3.22 2.62 1u7wA1 TYR 400 H -0.17 0.49 -0.14 -0.55 8.29 7.91 1u7wA1 TYR 400 HA -1.09 0.03 0.48 -0.75 4.56 3.22 1u7wA1 TYR 400 HB2 -0.49 -0.02 0.07 -0.04 3.06 2.59 1u7wA1 TYR 400 HB3 -0.25 0.11 0.23 -0.04 2.98 3.03 1u7wA1 TYR 400 HD2 -0.27 -0.02 -0.00 -0.04 7.15 6.82 1u7wA1 TYR 400 HE2 0.02 0.03 0.01 -0.04 6.85 6.87 1u7wA1 ASP 401 H -0.13 0.55 -0.03 -0.55 8.40 8.25 1u7wA1 ASP 401 HA -0.32 0.06 0.40 -0.75 4.63 4.01 1u7wA1 ASP 401 HB2 -0.09 0.07 0.11 -0.04 2.71 2.75 1u7wA1 ASP 401 HB3 -0.09 -0.02 -0.04 -0.04 2.70 2.50 1u7wA1 GLU 402 H -0.16 0.44 -0.18 -0.55 8.60 8.15 1u7wA1 GLU 402 HA -0.08 0.01 0.30 -0.75 4.29 3.76 1u7wA1 GLU 402 HB2 -0.08 -0.02 0.09 -0.04 2.09 2.03 1u7wA1 GLU 402 HB3 -0.14 0.09 0.10 -0.04 1.99 2.00 1u7wA1 GLU 402 HG2 -0.01 0.02 -0.24 -0.04 2.34 2.06 1u7wA1 GLU 402 HG3 0.01 -0.06 0.00 -0.04 2.34 2.25 1u7wA1 LYS 403 H -0.21 0.35 -0.47 -0.55 8.42 7.53 1u7wA1 LYS 403 HA -0.01 -0.00 0.57 -0.75 4.32 4.12 1u7wA1 LYS 403 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 1u7wA1 LYS 403 HB3 -0.13 0.13 0.12 -0.04 1.79 1.86 1u7wA1 LYS 403 HG2 0.04 -0.03 0.05 -0.04 1.46 1.48 1u7wA1 LYS 403 HG3 0.11 -0.07 0.10 -0.04 1.46 1.56 1u7wA1 LYS 403 HD2 0.41 -0.04 0.05 -0.04 1.69 2.06 1u7wA1 LYS 403 HD3 0.21 0.05 -0.01 -0.04 1.68 1.89 1u7wA1 LYS 403 HE2 0.09 -0.01 0.01 -0.04 2.99 3.03 1u7wA1 LYS 403 HE3 0.12 -0.04 0.04 -0.04 2.99 3.07 1u7wA1 ASN 404 H -0.27 0.40 -0.23 -0.55 8.53 7.89 1u7wA1 ASN 404 HA -0.11 0.06 0.57 -0.75 4.76 4.52 1u7wA1 ASN 404 HB2 -0.30 0.09 0.22 -0.04 2.88 2.85 1u7wA1 ASN 404 HB3 -0.17 -0.08 0.21 -0.04 2.79 2.72 1u7wA1 ASN 404 HD21 -1.83 -0.07 -0.00 -0.04 7.03 5.08 1u7wA1 ASN 404 HD22 -1.08 -0.04 -0.05 -0.04 7.74 6.53 1u7wA1 ARG 405 H -0.05 0.46 -0.72 -0.55 8.46 7.59 1u7wA1 ARG 405 HA -0.04 0.13 0.55 -0.75 4.34 4.23 1u7wA1 ARG 405 HB2 -0.02 0.06 0.03 -0.04 1.90 1.93 1u7wA1 ARG 405 HB3 -0.02 -0.10 0.04 -0.04 1.80 1.67 1u7wA1 ARG 405 HG2 -0.08 0.12 -0.47 -0.04 1.67 1.21 1u7wA1 ARG 405 HG3 -0.04 -0.10 -0.05 -0.04 1.67 1.43 1u7wA1 ARG 405 HD2 -0.04 -0.13 -0.03 -0.04 3.22 2.98 1u7wA1 ARG 405 HD3 -0.06 0.28 -0.11 -0.04 3.22 3.28