============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 35 0.900 8.175 -12.164 -7.762 -99.200 -91.000 TYR 37 0.840 7.064 -6.384 2.175 -99.200 -91.000 PHE 49 1.000 5.002 -6.309 -6.280 -99.200 -91.000 TYR 58 0.840 9.188 2.241 6.860 -99.200 -91.000 TYR 73 0.840 -3.627 1.170 9.975 -99.200 -91.000 HIS 94 0.900 7.355 14.864 3.796 -99.200 -91.000 TRP 108 1.040 -21.832 -5.348 4.203 -99.200 -91.000 TRP6 108 1.020 -21.406 -3.871 2.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wi5A12 GLY 179 HA2 -0.00 -0.02 0.13 -0.51 4.01 3.61 1wi5A12 GLY 179 HA3 -0.00 -0.12 0.23 -0.51 4.01 3.61 1wi5A12 SER 180 H -0.00 0.07 0.08 -0.55 8.46 8.07 1wi5A12 SER 180 HA -0.00 0.03 0.28 -0.75 4.49 4.05 1wi5A12 SER 180 HB2 -0.00 -0.05 -0.20 -0.04 3.95 3.66 1wi5A12 SER 180 HB3 -0.00 0.21 0.29 -0.04 3.93 4.39 1wi5A12 SER 181 H 0.00 0.01 -0.11 -0.55 8.46 7.82 1wi5A12 SER 181 HA 0.00 0.17 0.78 -0.75 4.49 4.69 1wi5A12 SER 181 HB2 0.00 0.02 -0.06 -0.04 3.95 3.87 1wi5A12 SER 181 HB3 0.00 -0.04 0.14 -0.04 3.93 3.99 1wi5A12 GLY 182 H 0.00 0.27 0.11 -0.55 8.43 8.26 1wi5A12 GLY 182 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 1wi5A12 GLY 182 HA3 0.00 0.11 0.91 -0.51 4.01 4.52 1wi5A12 SER 183 H 0.00 0.08 0.11 -0.55 8.46 8.11 1wi5A12 SER 183 HA 0.00 0.04 0.34 -0.75 4.49 4.12 1wi5A12 SER 183 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 1wi5A12 SER 183 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 1wi5A12 SER 184 H -0.00 0.12 0.09 -0.55 8.46 8.12 1wi5A12 SER 184 HA -0.00 0.20 0.91 -0.75 4.49 4.84 1wi5A12 SER 184 HB2 -0.00 0.10 -0.00 -0.04 3.95 4.00 1wi5A12 SER 184 HB3 -0.00 -0.05 0.20 -0.04 3.93 4.04 1wi5A12 GLY 185 H -0.00 0.30 -0.02 -0.55 8.43 8.17 1wi5A12 GLY 185 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 1wi5A12 GLY 185 HA3 -0.00 0.01 0.48 -0.51 4.01 3.98 1wi5A12 LYS 186 H -0.00 0.10 0.07 -0.55 8.42 8.03 1wi5A12 LYS 186 HA -0.00 0.08 0.39 -0.75 4.32 4.03 1wi5A12 LYS 186 HB2 0.00 0.03 0.04 -0.04 1.87 1.89 1wi5A12 LYS 186 HB3 -0.00 0.02 0.09 -0.04 1.79 1.85 1wi5A12 LYS 186 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 1wi5A12 LYS 186 HG3 0.00 -0.02 -0.35 -0.04 1.46 1.05 1wi5A12 LYS 186 HD2 0.00 0.05 -0.10 -0.04 1.69 1.60 1wi5A12 LYS 186 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 1wi5A12 LYS 186 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1wi5A12 LYS 186 HE3 0.01 -0.02 -0.16 -0.04 2.99 2.77 1wi5A12 ASN 187 H 0.00 0.12 0.10 -0.55 8.53 8.20 1wi5A12 ASN 187 HA 0.00 0.09 0.51 -0.75 4.76 4.61 1wi5A12 ASN 187 HB2 0.00 -0.01 0.14 -0.04 2.88 2.97 1wi5A12 ASN 187 HB3 0.00 0.04 -0.09 -0.04 2.79 2.70 1wi5A12 ASN 187 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 1wi5A12 ASN 187 HD22 -0.00 0.03 0.01 -0.04 7.74 7.73 1wi5A12 VAL 188 H 0.00 0.27 0.19 -0.55 8.24 8.16 1wi5A12 VAL 188 HA 0.01 0.11 0.45 -0.75 4.13 3.93 1wi5A12 VAL 188 HB 0.01 -0.00 0.09 -0.04 2.12 2.17 1wi5A12 VAL 188 HG13 0.00 0.01 -0.06 -0.04 0.97 0.89 1wi5A12 VAL 188 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.86 1wi5A12 ASN 189 H 0.00 0.03 -0.29 -0.55 8.53 7.73 1wi5A12 ASN 189 HA 0.01 0.20 0.90 -0.75 4.76 5.12 1wi5A12 ASN 189 HB2 0.00 0.05 -0.04 -0.04 2.88 2.85 1wi5A12 ASN 189 HB3 0.00 -0.04 0.12 -0.04 2.79 2.84 1wi5A12 ASN 189 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 1wi5A12 ASN 189 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 1wi5A12 ARG 190 H 0.01 0.35 0.05 -0.55 8.46 8.32 1wi5A12 ARG 190 HA 0.00 0.11 0.51 -0.75 4.34 4.22 1wi5A12 ARG 190 HB2 0.00 0.03 -0.37 -0.04 1.90 1.53 1wi5A12 ARG 190 HB3 0.00 0.02 -0.11 -0.04 1.80 1.68 1wi5A12 ARG 190 HG2 0.00 -0.08 -0.01 -0.04 1.67 1.54 1wi5A12 ARG 190 HG3 0.00 0.06 0.11 -0.04 1.67 1.80 1wi5A12 ARG 190 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1wi5A12 ARG 190 HD3 0.00 -0.00 -0.07 -0.04 3.22 3.10 1wi5A12 VAL 191 H 0.00 0.18 0.06 -0.55 8.24 7.93 1wi5A12 VAL 191 HA 0.01 0.12 0.58 -0.75 4.13 4.09 1wi5A12 VAL 191 HB 0.00 0.08 0.22 -0.04 2.12 2.38 1wi5A12 VAL 191 HG13 0.00 -0.01 0.00 -0.04 0.97 0.92 1wi5A12 VAL 191 HG23 0.00 0.00 0.08 -0.04 0.95 1.00 1wi5A12 LEU 192 H 0.01 0.44 -0.62 -0.55 8.37 7.65 1wi5A12 LEU 192 HA 0.01 0.28 0.78 -0.75 4.35 4.66 1wi5A12 LEU 192 HB2 0.01 0.05 -0.15 -0.04 1.64 1.50 1wi5A12 LEU 192 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.54 1wi5A12 LEU 192 HG 0.01 -0.02 -0.44 -0.04 1.64 1.14 1wi5A12 LEU 192 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.79 1wi5A12 LEU 192 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 1wi5A12 SER 193 H 0.01 0.33 -0.21 -0.55 8.46 8.05 1wi5A12 SER 193 HA 0.01 0.16 0.38 -0.75 4.49 4.29 1wi5A12 SER 193 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 1wi5A12 SER 193 HB3 0.01 0.35 0.04 -0.04 3.93 4.29 1wi5A12 ALA 194 H 0.02 0.26 0.10 -0.55 8.40 8.23 1wi5A12 ALA 194 HA 0.02 0.07 0.29 -0.75 4.34 3.96 1wi5A12 ALA 194 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1wi5A12 GLU 195 H 0.01 -0.05 -0.69 -0.55 8.60 7.33 1wi5A12 GLU 195 HA 0.01 0.15 0.80 -0.75 4.29 4.50 1wi5A12 GLU 195 HB2 0.01 0.02 -0.06 -0.04 2.09 2.02 1wi5A12 GLU 195 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1wi5A12 GLU 195 HG2 0.01 0.01 -0.09 -0.04 2.34 2.22 1wi5A12 GLU 195 HG3 0.01 -0.09 -0.16 -0.04 2.34 2.07 1wi5A12 ALA 196 H 0.01 0.02 -0.19 -0.55 8.40 7.69 1wi5A12 ALA 196 HA 0.01 0.22 0.80 -0.75 4.34 4.62 1wi5A12 ALA 196 HB3 0.01 -0.03 -0.15 -0.04 1.41 1.19 1wi5A12 LEU 197 H 0.01 0.08 -0.42 -0.55 8.37 7.49 1wi5A12 LEU 197 HA 0.01 -0.02 0.30 -0.75 4.35 3.88 1wi5A12 LEU 197 HB2 0.01 0.05 -0.11 -0.04 1.64 1.55 1wi5A12 LEU 197 HB3 0.01 -0.12 0.01 -0.04 1.64 1.50 1wi5A12 LEU 197 HG 0.01 0.09 -0.25 -0.04 1.64 1.45 1wi5A12 LEU 197 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 1wi5A12 LEU 197 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1wi5A12 LYS 198 H 0.01 0.12 0.07 -0.55 8.42 8.06 1wi5A12 LYS 198 HA 0.01 0.10 0.39 -0.75 4.32 4.06 1wi5A12 LYS 198 HB2 0.01 0.05 -0.06 -0.04 1.87 1.82 1wi5A12 LYS 198 HB3 0.01 0.24 -0.01 -0.04 1.79 1.99 1wi5A12 LYS 198 HG2 0.01 -0.12 -0.22 -0.04 1.46 1.09 1wi5A12 LYS 198 HG3 0.01 -0.08 -0.21 -0.04 1.46 1.15 1wi5A12 LYS 198 HD2 0.01 0.13 -0.07 -0.04 1.69 1.71 1wi5A12 LYS 198 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 1wi5A12 LYS 198 HE2 0.00 -0.03 -0.16 -0.04 2.99 2.76 1wi5A12 LYS 198 HE3 0.00 0.03 -0.07 -0.04 2.99 2.91 1wi5A12 PRO 199 HA 0.01 -0.04 0.16 -0.51 4.44 4.06 1wi5A12 PRO 199 HB2 0.01 0.09 0.03 -0.04 2.28 2.37 1wi5A12 PRO 199 HB3 0.01 0.05 -0.27 -0.04 2.02 1.77 1wi5A12 PRO 199 HG2 0.01 0.05 0.15 -0.04 2.03 2.19 1wi5A12 PRO 199 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1wi5A12 PRO 199 HD2 0.01 0.15 0.17 -0.04 3.68 3.97 1wi5A12 PRO 199 HD3 0.01 0.05 0.07 -0.04 3.65 3.75 1wi5A12 GLY 200 H 0.01 0.17 0.38 -0.55 8.43 8.44 1wi5A12 GLY 200 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 1wi5A12 GLY 200 HA3 0.01 0.20 0.89 -0.51 4.01 4.60 1wi5A12 MET 201 H 0.01 0.04 0.29 -0.55 8.47 8.27 1wi5A12 MET 201 HA 0.01 0.18 0.85 -0.75 4.52 4.80 1wi5A12 MET 201 HB2 0.01 -0.01 0.18 -0.04 2.15 2.29 1wi5A12 MET 201 HB3 0.01 0.03 -0.05 -0.04 2.03 1.98 1wi5A12 MET 201 HG2 0.01 0.03 -0.03 -0.04 2.63 2.59 1wi5A12 MET 201 HG3 0.01 0.08 -0.13 -0.04 2.56 2.47 1wi5A12 MET 201 HE3 0.01 0.08 0.05 -0.04 2.10 2.20 1wi5A12 LEU 202 H 0.01 0.20 0.19 -0.55 8.37 8.22 1wi5A12 LEU 202 HA 0.01 0.12 0.89 -0.75 4.35 4.62 1wi5A12 LEU 202 HB2 0.01 0.03 0.18 -0.04 1.64 1.81 1wi5A12 LEU 202 HB3 0.01 0.02 -0.00 -0.04 1.64 1.63 1wi5A12 LEU 202 HG 0.02 0.00 -0.07 -0.04 1.64 1.54 1wi5A12 LEU 202 HD13 0.00 0.02 0.06 -0.04 0.93 0.98 1wi5A12 LEU 202 HD23 0.02 -0.01 0.01 -0.04 0.89 0.88 1wi5A12 LEU 203 H 0.01 0.46 0.34 -0.55 8.37 8.63 1wi5A12 LEU 203 HA 0.01 0.16 0.91 -0.75 4.35 4.68 1wi5A12 LEU 203 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 1wi5A12 LEU 203 HB3 0.02 0.07 -0.10 -0.04 1.64 1.59 1wi5A12 LEU 203 HG 0.01 0.10 -0.16 -0.04 1.64 1.55 1wi5A12 LEU 203 HD13 0.01 -0.00 -0.46 -0.04 0.93 0.44 1wi5A12 LEU 203 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 1wi5A12 THR 204 H 0.02 0.19 0.13 -0.55 8.28 8.07 1wi5A12 THR 204 HA 0.03 0.11 0.93 -0.75 4.39 4.71 1wi5A12 THR 204 HB 0.04 0.02 0.12 -0.04 4.32 4.47 1wi5A12 THR 204 HG23 0.08 0.03 -0.09 -0.04 1.22 1.20 1wi5A12 GLY 205 H 0.04 0.38 0.27 -0.55 8.43 8.57 1wi5A12 GLY 205 HA2 0.04 0.26 0.93 -0.51 4.01 4.72 1wi5A12 GLY 205 HA3 0.00 -0.01 0.24 -0.51 4.01 3.74 1wi5A12 THR 206 H -0.08 0.28 0.23 -0.55 8.28 8.17 1wi5A12 THR 206 HA -0.22 0.20 1.04 -0.75 4.39 4.66 1wi5A12 THR 206 HB -0.29 0.11 -0.14 -0.04 4.32 3.96 1wi5A12 THR 206 HG23 -1.12 0.07 -0.16 -0.04 1.22 -0.04 1wi5A12 VAL 207 H -0.13 0.59 0.15 -0.55 8.24 8.30 1wi5A12 VAL 207 HA -0.06 0.14 0.54 -0.75 4.13 4.00 1wi5A12 VAL 207 HB -0.10 -0.02 0.11 -0.04 2.12 2.08 1wi5A12 VAL 207 HG13 -0.06 -0.02 -0.20 -0.04 0.97 0.65 1wi5A12 VAL 207 HG23 -0.16 0.01 -0.08 -0.04 0.95 0.68 1wi5A12 SER 208 H -0.02 0.62 0.33 -0.55 8.46 8.86 1wi5A12 SER 208 HA -0.03 0.15 0.74 -0.75 4.49 4.59 1wi5A12 SER 208 HB2 -0.01 -0.01 -0.05 -0.04 3.95 3.84 1wi5A12 SER 208 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 1wi5A12 SER 209 H 0.02 0.21 0.24 -0.55 8.46 8.39 1wi5A12 SER 209 HA 0.03 0.13 0.58 -0.75 4.49 4.48 1wi5A12 SER 209 HB2 0.03 0.06 0.04 -0.04 3.95 4.04 1wi5A12 SER 209 HB3 0.02 0.15 -0.06 -0.04 3.93 4.00 1wi5A12 LEU 210 H 0.07 0.20 0.16 -0.55 8.37 8.25 1wi5A12 LEU 210 HA 0.29 0.10 0.96 -0.75 4.35 4.94 1wi5A12 LEU 210 HB2 0.11 0.01 0.11 -0.04 1.64 1.83 1wi5A12 LEU 210 HB3 0.30 0.06 0.03 -0.04 1.64 1.99 1wi5A12 LEU 210 HG 0.08 -0.02 -0.04 -0.04 1.64 1.61 1wi5A12 LEU 210 HD13 0.11 0.00 0.01 -0.04 0.93 1.01 1wi5A12 LEU 210 HD23 0.07 -0.02 -0.42 -0.04 0.89 0.47 1wi5A12 GLU 211 H -0.08 0.44 0.38 -0.55 8.60 8.80 1wi5A12 GLU 211 HA 0.00 0.19 0.99 -0.75 4.29 4.72 1wi5A12 GLU 211 HB2 0.04 -0.08 0.15 -0.04 2.09 2.15 1wi5A12 GLU 211 HB3 0.03 -0.06 0.14 -0.04 1.99 2.06 1wi5A12 GLU 211 HG2 0.03 0.09 -0.45 -0.04 2.34 1.97 1wi5A12 GLU 211 HG3 0.04 0.01 -0.13 -0.04 2.34 2.22 1wi5A12 ASP 212 H 0.01 0.18 0.18 -0.55 8.40 8.22 1wi5A12 ASP 212 HA -0.00 0.13 0.41 -0.75 4.63 4.41 1wi5A12 ASP 212 HB2 0.06 0.05 0.11 -0.04 2.71 2.89 1wi5A12 ASP 212 HB3 0.03 0.01 0.14 -0.04 2.70 2.84 1wi5A12 HIS 213 H 0.16 -0.06 -0.27 -0.55 8.41 7.69 1wi5A12 HIS 213 HA 0.06 0.17 0.70 -0.75 4.63 4.81 1wi5A12 HIS 213 HB2 0.15 -0.06 0.09 -0.04 3.26 3.39 1wi5A12 HIS 213 HB3 0.19 0.02 -0.05 -0.04 3.20 3.31 1wi5A12 HIS 213 HD2 0.01 -0.03 -0.24 -0.04 6.97 6.67 1wi5A12 HIS 213 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.67 1wi5A12 GLY 214 H 0.14 0.00 -0.02 -0.55 8.43 8.01 1wi5A12 GLY 214 HA2 -0.42 0.06 0.61 -0.51 4.01 3.75 1wi5A12 GLY 214 HA3 -1.18 0.04 0.38 -0.51 4.01 2.75 1wi5A12 TYR 215 H -0.50 0.45 0.34 -0.55 8.29 8.03 1wi5A12 TYR 215 HA -0.09 0.15 1.13 -0.75 4.56 5.00 1wi5A12 TYR 215 HB2 -0.16 -0.04 0.06 -0.04 3.06 2.88 1wi5A12 TYR 215 HB3 -0.09 0.06 -0.05 -0.04 2.98 2.86 1wi5A12 TYR 215 HD2 -0.07 -0.00 0.00 -0.04 7.15 7.04 1wi5A12 TYR 215 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1wi5A12 LEU 216 H 0.09 0.48 0.32 -0.55 8.37 8.71 1wi5A12 LEU 216 HA 0.02 0.22 0.82 -0.75 4.35 4.66 1wi5A12 LEU 216 HB2 0.04 0.03 0.24 -0.04 1.64 1.91 1wi5A12 LEU 216 HB3 0.03 0.03 0.03 -0.04 1.64 1.69 1wi5A12 LEU 216 HG 0.06 -0.00 0.01 -0.04 1.64 1.66 1wi5A12 LEU 216 HD13 0.07 0.11 0.12 -0.04 0.93 1.18 1wi5A12 LEU 216 HD23 0.10 0.01 -0.18 -0.04 0.89 0.77 1wi5A12 VAL 217 H 0.01 0.25 0.15 -0.55 8.24 8.11 1wi5A12 VAL 217 HA -0.03 0.18 0.83 -0.75 4.13 4.36 1wi5A12 VAL 217 HB -0.00 -0.02 -0.15 -0.04 2.12 1.91 1wi5A12 VAL 217 HG13 -0.03 0.04 -0.27 -0.04 0.97 0.67 1wi5A12 VAL 217 HG23 -0.03 0.02 -0.34 -0.04 0.95 0.57 1wi5A12 ASP 218 H -0.04 0.69 0.23 -0.55 8.40 8.74 1wi5A12 ASP 218 HA -0.00 0.04 0.77 -0.75 4.63 4.68 1wi5A12 ASP 218 HB2 -0.04 0.12 0.09 -0.04 2.71 2.84 1wi5A12 ASP 218 HB3 -0.04 -0.03 0.14 -0.04 2.70 2.72 1wi5A12 ILE 219 H 0.01 0.02 0.25 -0.55 8.25 7.98 1wi5A12 ILE 219 HA 0.01 0.26 0.87 -0.75 4.18 4.57 1wi5A12 ILE 219 HB 0.02 0.02 -0.10 -0.04 1.89 1.79 1wi5A12 ILE 219 HG12 0.02 0.05 0.07 -0.04 1.49 1.59 1wi5A12 ILE 219 HG13 0.02 -0.13 0.00 -0.04 1.21 1.06 1wi5A12 ILE 219 HG23 0.01 0.02 -0.25 -0.04 0.93 0.68 1wi5A12 ILE 219 HD13 0.02 0.02 -0.15 -0.04 0.88 0.73 1wi5A12 GLY 220 H 0.02 -0.10 0.19 -0.55 8.43 7.99 1wi5A12 GLY 220 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 1wi5A12 GLY 220 HA3 0.03 0.16 0.53 -0.51 4.01 4.22 1wi5A12 VAL 221 H 0.03 0.07 0.08 -0.55 8.24 7.87 1wi5A12 VAL 221 HA 0.04 0.21 0.89 -0.75 4.13 4.52 1wi5A12 VAL 221 HB 0.03 -0.00 -0.08 -0.04 2.12 2.02 1wi5A12 VAL 221 HG13 0.03 0.01 -0.17 -0.04 0.97 0.79 1wi5A12 VAL 221 HG23 0.03 0.01 -0.44 -0.04 0.95 0.50 1wi5A12 ASP 222 H 0.03 0.19 0.09 -0.55 8.40 8.16 1wi5A12 ASP 222 HA 0.02 0.10 0.80 -0.75 4.63 4.79 1wi5A12 ASP 222 HB2 0.03 0.01 0.04 -0.04 2.71 2.75 1wi5A12 ASP 222 HB3 0.02 0.00 0.17 -0.04 2.70 2.86 1wi5A12 GLY 223 H 0.02 0.15 0.19 -0.55 8.43 8.24 1wi5A12 GLY 223 HA2 0.01 0.01 0.31 -0.51 4.01 3.84 1wi5A12 GLY 223 HA3 0.01 0.15 0.72 -0.51 4.01 4.38 1wi5A12 THR 224 H 0.02 0.08 0.01 -0.55 8.28 7.84 1wi5A12 THR 224 HA 0.02 0.49 0.78 -0.75 4.39 4.93 1wi5A12 THR 224 HB 0.02 -0.12 -0.10 -0.04 4.32 4.08 1wi5A12 THR 224 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.98 1wi5A12 ARG 225 H 0.03 0.53 0.18 -0.55 8.46 8.65 1wi5A12 ARG 225 HA 0.04 0.12 1.02 -0.75 4.34 4.76 1wi5A12 ARG 225 HB2 0.03 0.03 0.06 -0.04 1.90 1.97 1wi5A12 ARG 225 HB3 0.04 0.02 0.15 -0.04 1.80 1.97 1wi5A12 ARG 225 HG2 0.07 0.01 -0.01 -0.04 1.67 1.70 1wi5A12 ARG 225 HG3 0.04 -0.00 0.04 -0.04 1.67 1.70 1wi5A12 ARG 225 HD2 0.02 0.03 -0.02 -0.04 3.22 3.20 1wi5A12 ARG 225 HD3 0.04 -0.04 -0.10 -0.04 3.22 3.08 1wi5A12 ALA 226 H 0.06 0.21 0.22 -0.55 8.40 8.34 1wi5A12 ALA 226 HA 0.08 0.20 1.07 -0.75 4.34 4.93 1wi5A12 ALA 226 HB3 0.04 0.00 -0.02 -0.04 1.41 1.38 1wi5A12 PHE 227 H 0.17 0.54 0.31 -0.55 8.34 8.81 1wi5A12 PHE 227 HA 0.03 0.18 0.92 -0.75 4.62 4.99 1wi5A12 PHE 227 HB2 0.02 0.02 -0.14 -0.04 3.15 3.01 1wi5A12 PHE 227 HB3 0.02 0.04 0.04 -0.04 3.06 3.12 1wi5A12 PHE 227 HD2 0.02 0.01 -0.21 -0.04 7.28 7.06 1wi5A12 PHE 227 HE2 0.02 -0.10 -0.21 -0.04 7.38 7.06 1wi5A12 PHE 227 HZ -0.00 0.23 -0.59 -0.04 7.32 6.92 1wi5A12 LEU 228 H -0.82 0.22 0.22 -0.55 8.37 7.43 1wi5A12 LEU 228 HA -0.15 0.31 1.10 -0.75 4.35 4.86 1wi5A12 LEU 228 HB2 -0.09 0.03 -0.07 -0.04 1.64 1.47 1wi5A12 LEU 228 HB3 -0.11 -0.17 0.19 -0.04 1.64 1.51 1wi5A12 LEU 228 HG -0.02 -0.02 -0.11 -0.04 1.64 1.44 1wi5A12 LEU 228 HD13 -0.00 -0.07 -0.24 -0.04 0.93 0.57 1wi5A12 LEU 228 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.74 1wi5A12 PRO 229 HA 0.05 0.17 0.59 -0.51 4.44 4.74 1wi5A12 PRO 229 HB2 0.05 -0.17 0.13 -0.04 2.28 2.25 1wi5A12 PRO 229 HB3 0.14 0.13 0.17 -0.04 2.02 2.42 1wi5A12 PRO 229 HG2 0.02 -0.12 0.27 -0.04 2.03 2.16 1wi5A12 PRO 229 HG3 0.06 0.12 0.18 -0.04 2.03 2.34 1wi5A12 PRO 229 HD2 -0.03 0.25 0.41 -0.04 3.68 4.27 1wi5A12 PRO 229 HD3 0.07 0.20 0.28 -0.04 3.65 4.15 1wi5A12 LEU 230 H -0.04 0.42 0.34 -0.55 8.37 8.55 1wi5A12 LEU 230 HA -0.02 0.05 0.40 -0.75 4.35 4.03 1wi5A12 LEU 230 HB2 -0.04 0.06 0.15 -0.04 1.64 1.77 1wi5A12 LEU 230 HB3 -0.03 0.01 0.03 -0.04 1.64 1.61 1wi5A12 LEU 230 HG -0.34 -0.05 -0.13 -0.04 1.64 1.09 1wi5A12 LEU 230 HD13 -0.09 -0.04 -0.23 -0.04 0.93 0.52 1wi5A12 LEU 230 HD23 -0.41 -0.01 -0.06 -0.04 0.89 0.37 1wi5A12 LEU 231 H 0.02 0.06 -0.31 -0.55 8.37 7.60 1wi5A12 LEU 231 HA 0.03 0.14 0.44 -0.75 4.35 4.20 1wi5A12 LEU 231 HB2 0.03 -0.02 0.06 -0.04 1.64 1.67 1wi5A12 LEU 231 HB3 0.02 0.08 0.05 -0.04 1.64 1.74 1wi5A12 LEU 231 HG 0.02 -0.09 0.09 -0.04 1.64 1.63 1wi5A12 LEU 231 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 1wi5A12 LEU 231 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 1wi5A12 LYS 232 H 0.03 0.17 -0.13 -0.55 8.42 7.94 1wi5A12 LYS 232 HA 0.04 0.13 0.52 -0.75 4.32 4.26 1wi5A12 LYS 232 HB2 0.02 0.03 0.17 -0.04 1.87 2.05 1wi5A12 LYS 232 HB3 0.03 -0.00 0.20 -0.04 1.79 1.97 1wi5A12 LYS 232 HG2 0.00 0.08 0.15 -0.04 1.46 1.65 1wi5A12 LYS 232 HG3 0.03 0.07 0.09 -0.04 1.46 1.61 1wi5A12 LYS 232 HD2 0.01 0.02 -0.74 -0.04 1.69 0.94 1wi5A12 LYS 232 HD3 -0.00 -0.12 0.04 -0.04 1.68 1.56 1wi5A12 LYS 232 HE2 -0.04 -0.19 -0.01 -0.04 2.99 2.71 1wi5A12 LYS 232 HE3 -0.03 0.06 -0.09 -0.04 2.99 2.89 1wi5A12 ALA 233 H 0.07 0.35 -0.17 -0.55 8.40 8.10 1wi5A12 ALA 233 HA 0.09 0.07 0.52 -0.75 4.34 4.26 1wi5A12 ALA 233 HB3 0.19 0.04 0.02 -0.04 1.41 1.62 1wi5A12 GLN 234 H 0.08 0.38 -0.36 -0.55 8.47 8.03 1wi5A12 GLN 234 HA 0.08 0.03 0.43 -0.75 4.36 4.15 1wi5A12 GLN 234 HB2 0.05 0.12 0.15 -0.04 2.15 2.43 1wi5A12 GLN 234 HB3 0.04 0.12 0.16 -0.04 2.02 2.31 1wi5A12 GLN 234 HG2 0.03 -0.04 -0.08 -0.04 2.40 2.27 1wi5A12 GLN 234 HG3 0.04 -0.01 0.04 -0.04 2.39 2.42 1wi5A12 GLN 234 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1wi5A12 GLN 234 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 1wi5A12 GLU 235 H 0.07 0.28 -0.40 -0.55 8.60 8.01 1wi5A12 GLU 235 HA 0.03 0.10 0.50 -0.75 4.29 4.17 1wi5A12 GLU 235 HB2 0.04 0.06 0.14 -0.04 2.09 2.29 1wi5A12 GLU 235 HB3 0.07 0.09 0.11 -0.04 1.99 2.22 1wi5A12 GLU 235 HG2 0.02 -0.02 0.06 -0.04 2.34 2.37 1wi5A12 GLU 235 HG3 0.03 0.00 0.02 -0.04 2.34 2.35 1wi5A12 TYR 236 H 0.17 0.28 -0.10 -0.55 8.29 8.09 1wi5A12 TYR 236 HA -0.01 0.12 0.47 -0.75 4.56 4.39 1wi5A12 TYR 236 HB2 -0.01 0.04 0.09 -0.04 3.06 3.14 1wi5A12 TYR 236 HB3 -0.00 0.02 0.18 -0.04 2.98 3.14 1wi5A12 TYR 236 HD2 -0.02 0.04 -0.10 -0.04 7.15 7.02 1wi5A12 TYR 236 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.74 1wi5A12 ILE 237 H 0.17 0.65 -0.11 -0.55 8.25 8.41 1wi5A12 ILE 237 HA -0.11 -0.00 0.49 -0.75 4.18 3.79 1wi5A12 ILE 237 HB 0.08 0.06 0.13 -0.04 1.89 2.12 1wi5A12 ILE 237 HG12 0.12 -0.06 -0.02 -0.04 1.49 1.48 1wi5A12 ILE 237 HG13 0.29 -0.00 0.10 -0.04 1.21 1.56 1wi5A12 ILE 237 HG23 0.02 -0.03 -0.02 -0.04 0.93 0.87 1wi5A12 ILE 237 HD13 0.13 -0.05 -0.14 -0.04 0.88 0.78 1wi5A12 ARG 238 H 0.01 0.46 -0.28 -0.55 8.46 8.10 1wi5A12 ARG 238 HA -0.02 -0.04 0.33 -0.75 4.34 3.86 1wi5A12 ARG 238 HB2 -0.01 -0.02 -0.01 -0.04 1.90 1.82 1wi5A12 ARG 238 HB3 0.01 0.14 0.17 -0.04 1.80 2.08 1wi5A12 ARG 238 HG2 0.01 0.05 0.33 -0.04 1.67 2.02 1wi5A12 ARG 238 HG3 -0.02 0.03 -0.15 -0.04 1.67 1.50 1wi5A12 ARG 238 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1wi5A12 ARG 238 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 1wi5A12 GLN 239 H -0.06 0.37 -0.31 -0.55 8.47 7.92 1wi5A12 GLN 239 HA -0.06 0.09 0.51 -0.75 4.36 4.15 1wi5A12 GLN 239 HB2 -0.08 0.08 0.13 -0.04 2.15 2.24 1wi5A12 GLN 239 HB3 -0.06 -0.04 0.07 -0.04 2.02 1.94 1wi5A12 GLN 239 HG2 -0.02 0.10 0.09 -0.04 2.40 2.53 1wi5A12 GLN 239 HG3 -0.02 -0.06 0.03 -0.04 2.39 2.30 1wi5A12 GLN 239 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1wi5A12 GLN 239 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.59 1wi5A12 LYS 240 H -0.22 0.09 -0.57 -0.55 8.42 7.17 1wi5A12 LYS 240 HA -0.19 0.17 0.88 -0.75 4.32 4.43 1wi5A12 LYS 240 HB2 -0.66 -0.06 0.26 -0.04 1.87 1.37 1wi5A12 LYS 240 HB3 -0.39 -0.07 0.03 -0.04 1.79 1.33 1wi5A12 LYS 240 HG2 -0.51 -0.05 -0.06 -0.04 1.46 0.80 1wi5A12 LYS 240 HG3 -1.97 -0.12 0.02 -0.04 1.46 -0.66 1wi5A12 LYS 240 HD2 -0.23 -0.04 0.00 -0.04 1.69 1.37 1wi5A12 LYS 240 HD3 -0.20 0.05 0.00 -0.04 1.68 1.49 1wi5A12 LYS 240 HE2 -0.10 0.00 -0.05 -0.04 2.99 2.80 1wi5A12 LYS 240 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.94 1wi5A12 ASN 241 H -0.18 0.20 0.23 -0.55 8.53 8.23 1wi5A12 ASN 241 HA -0.06 0.13 0.54 -0.75 4.76 4.61 1wi5A12 ASN 241 HB2 -0.05 -0.05 0.10 -0.04 2.88 2.84 1wi5A12 ASN 241 HB3 -0.03 -0.19 0.14 -0.04 2.79 2.67 1wi5A12 ASN 241 HD21 -0.00 -0.01 -0.17 -0.04 7.03 6.80 1wi5A12 ASN 241 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1wi5A12 LYS 242 H -0.07 0.23 -1.18 -0.55 8.42 6.84 1wi5A12 LYS 242 HA -0.04 0.28 0.27 -0.75 4.32 4.08 1wi5A12 LYS 242 HB2 -0.02 -0.02 -0.31 -0.04 1.87 1.47 1wi5A12 LYS 242 HB3 -0.02 -0.04 0.18 -0.04 1.79 1.87 1wi5A12 LYS 242 HG2 -0.03 0.01 0.03 -0.04 1.46 1.43 1wi5A12 LYS 242 HG3 -0.04 0.09 -0.05 -0.04 1.46 1.43 1wi5A12 LYS 242 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.56 1wi5A12 LYS 242 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 1wi5A12 LYS 242 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1wi5A12 LYS 242 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1wi5A12 GLY 243 H -0.03 0.18 -0.78 -0.55 8.43 7.25 1wi5A12 GLY 243 HA2 0.00 -0.12 0.13 -0.51 4.01 3.51 1wi5A12 GLY 243 HA3 -0.00 0.07 0.60 -0.51 4.01 4.17 1wi5A12 ALA 244 H 0.00 0.02 -0.01 -0.55 8.40 7.86 1wi5A12 ALA 244 HA 0.02 0.16 0.77 -0.75 4.34 4.53 1wi5A12 ALA 244 HB3 -0.00 0.11 0.04 -0.04 1.41 1.51 1wi5A12 LYS 245 H 0.02 0.14 0.13 -0.55 8.42 8.16 1wi5A12 LYS 245 HA 0.07 0.11 0.72 -0.75 4.32 4.47 1wi5A12 LYS 245 HB2 0.06 0.04 0.05 -0.04 1.87 1.98 1wi5A12 LYS 245 HB3 0.05 0.01 0.04 -0.04 1.79 1.84 1wi5A12 LYS 245 HG2 0.02 -0.01 0.08 -0.04 1.46 1.51 1wi5A12 LYS 245 HG3 0.02 0.01 -0.13 -0.04 1.46 1.32 1wi5A12 LYS 245 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1wi5A12 LYS 245 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 1wi5A12 LYS 245 HE2 0.02 -0.00 -0.12 -0.04 2.99 2.85 1wi5A12 LYS 245 HE3 0.04 0.04 -0.04 -0.04 2.99 2.99 1wi5A12 LEU 246 H 0.00 0.08 0.12 -0.55 8.37 8.03 1wi5A12 LEU 246 HA -0.04 0.16 0.65 -0.75 4.35 4.36 1wi5A12 LEU 246 HB2 -0.33 -0.05 -0.03 -0.04 1.64 1.19 1wi5A12 LEU 246 HB3 -0.18 0.05 0.00 -0.04 1.64 1.47 1wi5A12 LEU 246 HG -0.16 -0.01 -0.03 -0.04 1.64 1.40 1wi5A12 LEU 246 HD13 -0.89 -0.01 -0.06 -0.04 0.93 -0.07 1wi5A12 LEU 246 HD23 0.00 0.02 -0.09 -0.04 0.89 0.79 1wi5A12 LYS 247 H -0.04 0.14 0.12 -0.55 8.42 8.09 1wi5A12 LYS 247 HA -0.01 0.14 0.74 -0.75 4.32 4.43 1wi5A12 LYS 247 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.83 1wi5A12 LYS 247 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 1wi5A12 LYS 247 HG2 -0.00 0.04 -0.08 -0.04 1.46 1.37 1wi5A12 LYS 247 HG3 -0.01 -0.01 -0.00 -0.04 1.46 1.40 1wi5A12 LYS 247 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1wi5A12 LYS 247 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1wi5A12 LYS 247 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 1wi5A12 LYS 247 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1wi5A12 VAL 248 H -0.01 0.14 0.12 -0.55 8.24 7.94 1wi5A12 VAL 248 HA -0.04 0.02 0.31 -0.75 4.13 3.67 1wi5A12 VAL 248 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1wi5A12 VAL 248 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.84 1wi5A12 VAL 248 HG23 0.01 0.01 -0.03 -0.04 0.95 0.89 1wi5A12 GLY 249 H -0.07 0.54 0.20 -0.55 8.43 8.55 1wi5A12 GLY 249 HA2 -0.11 0.04 0.35 -0.51 4.01 3.78 1wi5A12 GLY 249 HA3 -0.07 0.11 0.66 -0.51 4.01 4.21 1wi5A12 GLN 250 H -0.07 0.24 -0.54 -0.55 8.47 7.56 1wi5A12 GLN 250 HA -0.02 0.04 0.38 -0.75 4.36 4.00 1wi5A12 GLN 250 HB2 0.01 -0.00 0.06 -0.04 2.15 2.18 1wi5A12 GLN 250 HB3 -0.03 0.05 0.03 -0.04 2.02 2.03 1wi5A12 GLN 250 HG2 -0.08 0.08 0.02 -0.04 2.40 2.38 1wi5A12 GLN 250 HG3 -0.05 0.02 -0.54 -0.04 2.39 1.78 1wi5A12 GLN 250 HE21 -0.03 0.08 -0.17 -0.04 6.97 6.81 1wi5A12 GLN 250 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.63 1wi5A12 TYR 251 H 0.13 0.11 0.17 -0.55 8.29 8.15 1wi5A12 TYR 251 HA -0.03 0.13 0.68 -0.75 4.56 4.58 1wi5A12 TYR 251 HB2 -0.02 -0.04 0.16 -0.04 3.06 3.13 1wi5A12 TYR 251 HB3 -0.02 0.01 -0.06 -0.04 2.98 2.86 1wi5A12 TYR 251 HD2 -0.02 0.01 -0.07 -0.04 7.15 7.03 1wi5A12 TYR 251 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 1wi5A12 LEU 252 H 0.02 0.64 0.40 -0.55 8.37 8.88 1wi5A12 LEU 252 HA -0.07 0.15 0.92 -0.75 4.35 4.59 1wi5A12 LEU 252 HB2 -0.12 0.00 -0.18 -0.04 1.64 1.31 1wi5A12 LEU 252 HB3 -0.09 -0.04 -0.07 -0.04 1.64 1.39 1wi5A12 LEU 252 HG -0.19 0.12 -0.23 -0.04 1.64 1.31 1wi5A12 LEU 252 HD13 -0.38 -0.01 0.02 -0.04 0.93 0.52 1wi5A12 LEU 252 HD23 -0.19 -0.03 -0.14 -0.04 0.89 0.50 1wi5A12 ASN 253 H -0.14 0.16 0.11 -0.55 8.53 8.11 1wi5A12 ASN 253 HA -0.02 0.13 0.77 -0.75 4.76 4.88 1wi5A12 ASN 253 HB2 -0.08 -0.02 0.02 -0.04 2.88 2.76 1wi5A12 ASN 253 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.71 1wi5A12 ASN 253 HD21 -0.00 -0.00 -0.11 -0.04 7.03 6.88 1wi5A12 ASN 253 HD22 -0.01 0.06 -0.12 -0.04 7.74 7.63 1wi5A12 CYS 254 H -0.02 0.42 0.28 -0.55 8.50 8.63 1wi5A12 CYS 254 HA -0.04 0.11 0.40 -0.75 4.58 4.31 1wi5A12 CYS 254 HB2 -0.02 0.07 -0.12 -0.04 2.97 2.86 1wi5A12 CYS 254 HB3 -0.02 -0.15 -0.03 -0.04 2.97 2.73 1wi5A12 ILE 255 H -0.00 0.34 0.37 -0.55 8.25 8.40 1wi5A12 ILE 255 HA 0.01 0.19 1.07 -0.75 4.18 4.69 1wi5A12 ILE 255 HB 0.01 0.06 0.02 -0.04 1.89 1.93 1wi5A12 ILE 255 HG12 0.01 0.02 -0.04 -0.04 1.49 1.44 1wi5A12 ILE 255 HG13 0.01 -0.10 -0.53 -0.04 1.21 0.55 1wi5A12 ILE 255 HG23 0.01 0.04 -0.15 -0.04 0.93 0.80 1wi5A12 ILE 255 HD13 0.03 -0.06 -0.01 -0.04 0.88 0.80 1wi5A12 VAL 256 H 0.01 0.56 0.32 -0.55 8.24 8.58 1wi5A12 VAL 256 HA 0.02 0.23 0.63 -0.75 4.13 4.26 1wi5A12 VAL 256 HB 0.01 -0.23 0.31 -0.04 2.12 2.17 1wi5A12 VAL 256 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.74 1wi5A12 VAL 256 HG23 0.01 0.01 0.08 -0.04 0.95 1.00 1wi5A12 GLU 257 H 0.02 0.50 0.38 -0.55 8.60 8.95 1wi5A12 GLU 257 HA 0.02 0.17 0.82 -0.75 4.29 4.54 1wi5A12 GLU 257 HB2 0.03 -0.01 0.05 -0.04 2.09 2.11 1wi5A12 GLU 257 HB3 0.02 0.00 -0.05 -0.04 1.99 1.93 1wi5A12 GLU 257 HG2 0.02 0.07 -0.21 -0.04 2.34 2.17 1wi5A12 GLU 257 HG3 0.02 -0.03 -0.12 -0.04 2.34 2.18 1wi5A12 LYS 258 H 0.02 0.12 0.27 -0.55 8.42 8.28 1wi5A12 LYS 258 HA 0.02 0.19 0.76 -0.75 4.32 4.53 1wi5A12 LYS 258 HB2 0.02 -0.06 0.02 -0.04 1.87 1.81 1wi5A12 LYS 258 HB3 0.02 0.06 -0.00 -0.04 1.79 1.82 1wi5A12 LYS 258 HG2 0.01 0.13 -0.00 -0.04 1.46 1.56 1wi5A12 LYS 258 HG3 0.02 -0.11 -0.52 -0.04 1.46 0.82 1wi5A12 LYS 258 HD2 0.02 0.01 -0.06 -0.04 1.69 1.61 1wi5A12 LYS 258 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.55 1wi5A12 LYS 258 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1wi5A12 LYS 258 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 1wi5A12 VAL 259 H 0.01 0.24 0.12 -0.55 8.24 8.06 1wi5A12 VAL 259 HA 0.02 0.16 0.98 -0.75 4.13 4.53 1wi5A12 VAL 259 HB 0.01 0.04 -0.04 -0.04 2.12 2.10 1wi5A12 VAL 259 HG13 0.01 0.04 -0.24 -0.04 0.97 0.74 1wi5A12 VAL 259 HG23 0.01 -0.01 -0.38 -0.04 0.95 0.53 1wi5A12 LYS 260 H 0.02 0.27 0.15 -0.55 8.42 8.29 1wi5A12 LYS 260 HA 0.01 0.12 0.93 -0.75 4.32 4.63 1wi5A12 LYS 260 HB2 0.01 0.16 0.14 -0.04 1.87 2.15 1wi5A12 LYS 260 HB3 0.01 -0.19 0.20 -0.04 1.79 1.77 1wi5A12 LYS 260 HG2 0.01 0.01 0.08 -0.04 1.46 1.52 1wi5A12 LYS 260 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 1wi5A12 LYS 260 HD2 0.01 0.04 -0.07 -0.04 1.69 1.63 1wi5A12 LYS 260 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1wi5A12 LYS 260 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1wi5A12 LYS 260 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1wi5A12 GLY 261 H 0.01 0.14 0.16 -0.55 8.43 8.18 1wi5A12 GLY 261 HA2 0.01 0.08 0.34 -0.51 4.01 3.93 1wi5A12 GLY 261 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 1wi5A12 ASN 262 H 0.01 0.13 0.18 -0.55 8.53 8.30 1wi5A12 ASN 262 HA 0.01 0.02 0.34 -0.75 4.76 4.37 1wi5A12 ASN 262 HB2 0.00 0.04 0.17 -0.04 2.88 3.05 1wi5A12 ASN 262 HB3 0.00 -0.04 0.02 -0.04 2.79 2.74 1wi5A12 ASN 262 HD21 0.00 0.02 0.02 -0.04 7.03 7.04 1wi5A12 ASN 262 HD22 0.00 -0.08 -0.06 -0.04 7.74 7.57 1wi5A12 GLY 263 H 0.01 -0.02 -0.32 -0.55 8.43 7.56 1wi5A12 GLY 263 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1wi5A12 GLY 263 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 1wi5A12 GLY 264 H 0.01 0.52 -0.35 -0.55 8.43 8.07 1wi5A12 GLY 264 HA2 0.01 0.09 0.46 -0.51 4.01 4.06 1wi5A12 GLY 264 HA3 0.01 -0.08 0.32 -0.51 4.01 3.74 1wi5A12 VAL 265 H 0.01 0.10 0.13 -0.55 8.24 7.93 1wi5A12 VAL 265 HA 0.03 0.31 1.03 -0.75 4.13 4.75 1wi5A12 VAL 265 HB 0.01 -0.06 0.04 -0.04 2.12 2.07 1wi5A12 VAL 265 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 1wi5A12 VAL 265 HG23 -0.00 -0.02 -0.18 -0.04 0.95 0.71 1wi5A12 VAL 266 H 0.05 0.64 0.38 -0.55 8.24 8.76 1wi5A12 VAL 266 HA 0.04 0.18 1.01 -0.75 4.13 4.61 1wi5A12 VAL 266 HB 0.04 -0.10 0.03 -0.04 2.12 2.06 1wi5A12 VAL 266 HG13 0.03 -0.00 -0.05 -0.04 0.97 0.91 1wi5A12 VAL 266 HG23 0.03 -0.02 -0.27 -0.04 0.95 0.65 1wi5A12 SER 267 H 0.04 0.37 0.30 -0.55 8.46 8.63 1wi5A12 SER 267 HA 0.09 0.24 1.00 -0.75 4.49 5.06 1wi5A12 SER 267 HB2 0.05 0.06 0.10 -0.04 3.95 4.12 1wi5A12 SER 267 HB3 0.04 -0.30 0.27 -0.04 3.93 3.89 1wi5A12 LEU 268 H 0.05 0.43 0.33 -0.55 8.37 8.64 1wi5A12 LEU 268 HA 0.02 0.28 0.95 -0.75 4.35 4.85 1wi5A12 LEU 268 HB2 -0.00 0.05 -0.02 -0.04 1.64 1.63 1wi5A12 LEU 268 HB3 -0.01 -0.03 -0.10 -0.04 1.64 1.46 1wi5A12 LEU 268 HG 0.01 -0.02 -0.22 -0.04 1.64 1.37 1wi5A12 LEU 268 HD13 0.01 0.00 -0.24 -0.04 0.93 0.66 1wi5A12 LEU 268 HD23 0.03 0.10 -0.64 -0.04 0.89 0.33 1wi5A12 SER 269 H 0.00 0.24 0.33 -0.55 8.46 8.49 1wi5A12 SER 269 HA -0.01 0.08 0.67 -0.75 4.49 4.47 1wi5A12 SER 269 HB2 0.01 0.02 -0.09 -0.04 3.95 3.86 1wi5A12 SER 269 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 1wi5A12 VAL 270 H -0.02 0.14 0.13 -0.55 8.24 7.94 1wi5A12 VAL 270 HA -0.04 0.02 0.55 -0.75 4.13 3.91 1wi5A12 VAL 270 HB -0.13 0.08 0.08 -0.04 2.12 2.11 1wi5A12 VAL 270 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.01 1wi5A12 VAL 270 HG23 -0.06 0.03 -0.20 -0.04 0.95 0.68 1wi5A12 GLY 271 H 0.00 0.06 -0.05 -0.55 8.43 7.90 1wi5A12 GLY 271 HA2 0.03 0.26 0.85 -0.51 4.01 4.64 1wi5A12 GLY 271 HA3 0.04 -0.06 0.29 -0.51 4.01 3.77 1wi5A12 HIS 272 H 0.11 -0.00 0.09 -0.55 8.41 8.06 1wi5A12 HIS 272 HA 0.01 0.31 0.88 -0.75 4.63 5.08 1wi5A12 HIS 272 HB2 0.01 0.04 -0.01 -0.04 3.26 3.26 1wi5A12 HIS 272 HB3 0.00 -0.15 0.10 -0.04 3.20 3.11 1wi5A12 HIS 272 HD2 0.01 0.02 -0.03 -0.04 6.97 6.92 1wi5A12 HIS 272 HE1 0.01 0.01 -0.08 -0.04 7.75 7.64 1wi5A12 SER 273 H 0.13 0.00 0.10 -0.55 8.46 8.15 1wi5A12 SER 273 HA 0.05 0.02 0.25 -0.75 4.49 4.06 1wi5A12 SER 273 HB2 0.02 -0.11 -0.30 -0.04 3.95 3.52 1wi5A12 SER 273 HB3 0.03 0.31 0.27 -0.04 3.93 4.50 1wi5A12 GLU 274 H 0.10 0.02 -0.06 -0.55 8.60 8.11 1wi5A12 GLU 274 HA 0.14 0.17 0.39 -0.75 4.29 4.23 1wi5A12 GLU 274 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 1wi5A12 GLU 274 HB3 -0.13 0.04 0.03 -0.04 1.99 1.89 1wi5A12 GLU 274 HG2 -0.02 -0.01 0.10 -0.04 2.34 2.37 1wi5A12 GLU 274 HG3 -0.10 0.06 0.08 -0.04 2.34 2.34 1wi5A12 VAL 275 H 0.04 0.68 0.00 -0.55 8.24 8.41 1wi5A12 VAL 275 HA 0.00 0.16 0.87 -0.75 4.13 4.41 1wi5A12 VAL 275 HB -0.01 0.03 -0.13 -0.04 2.12 1.98 1wi5A12 VAL 275 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 1wi5A12 VAL 275 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 1wi5A12 SER 276 H 0.01 0.21 -0.10 -0.55 8.46 8.03 1wi5A12 SER 276 HA 0.01 0.06 0.31 -0.75 4.49 4.12 1wi5A12 SER 276 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1wi5A12 SER 276 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.92 1wi5A12 THR 277 H -0.01 0.06 -0.33 -0.55 8.28 7.45 1wi5A12 THR 277 HA -0.02 0.20 0.88 -0.75 4.39 4.69 1wi5A12 THR 277 HB -0.02 0.01 -0.09 -0.04 4.32 4.19 1wi5A12 THR 277 HG23 -0.01 0.03 -0.18 -0.04 1.22 1.02 1wi5A12 ALA 278 H -0.04 0.22 0.02 -0.55 8.40 8.06 1wi5A12 ALA 278 HA -0.03 0.12 0.85 -0.75 4.34 4.52 1wi5A12 ALA 278 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1wi5A12 ILE 279 H -0.03 0.18 0.07 -0.55 8.25 7.92 1wi5A12 ILE 279 HA -0.03 0.06 0.41 -0.75 4.18 3.86 1wi5A12 ILE 279 HB -0.02 -0.00 0.06 -0.04 1.89 1.89 1wi5A12 ILE 279 HG12 -0.01 0.01 -0.02 -0.04 1.49 1.42 1wi5A12 ILE 279 HG13 -0.02 0.01 -0.08 -0.04 1.21 1.08 1wi5A12 ILE 279 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 1wi5A12 ILE 279 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 1wi5A12 ALA 280 H -0.03 0.14 0.08 -0.55 8.40 8.05 1wi5A12 ALA 280 HA -0.02 0.19 0.93 -0.75 4.34 4.68 1wi5A12 ALA 280 HB3 -0.04 0.02 0.04 -0.04 1.41 1.40 1wi5A12 THR 281 H -0.01 0.17 0.01 -0.55 8.28 7.89 1wi5A12 THR 281 HA -0.02 0.02 0.50 -0.75 4.39 4.13 1wi5A12 THR 281 HB -0.01 -0.04 0.07 -0.04 4.32 4.29 1wi5A12 THR 281 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 1wi5A12 GLU 282 H -0.03 0.06 0.19 -0.55 8.60 8.27 1wi5A12 GLU 282 HA -0.03 0.18 0.71 -0.75 4.29 4.39 1wi5A12 GLU 282 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 1wi5A12 GLU 282 HB3 -0.04 0.04 0.08 -0.04 1.99 2.03 1wi5A12 GLU 282 HG2 -0.02 0.07 -0.04 -0.04 2.34 2.31 1wi5A12 GLU 282 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.29 1wi5A12 GLN 283 H -0.06 0.17 0.17 -0.55 8.47 8.21 1wi5A12 GLN 283 HA -0.11 0.16 0.96 -0.75 4.36 4.62 1wi5A12 GLN 283 HB2 -0.20 0.04 0.07 -0.04 2.15 2.02 1wi5A12 GLN 283 HB3 -0.10 0.01 -0.04 -0.04 2.02 1.85 1wi5A12 GLN 283 HG2 -0.14 0.04 -0.24 -0.04 2.40 2.03 1wi5A12 GLN 283 HG3 -0.14 -0.00 -0.04 -0.04 2.39 2.17 1wi5A12 GLN 283 HE21 -0.05 0.04 -0.00 -0.04 6.97 6.91 1wi5A12 GLN 283 HE22 -0.03 0.01 0.04 -0.04 7.69 7.67 1wi5A12 GLN 284 H -0.17 0.12 0.15 -0.55 8.47 8.03 1wi5A12 GLN 284 HA -0.09 0.15 0.80 -0.75 4.36 4.46 1wi5A12 GLN 284 HB2 -0.07 -0.06 0.15 -0.04 2.15 2.14 1wi5A12 GLN 284 HB3 -0.07 -0.02 0.04 -0.04 2.02 1.93 1wi5A12 GLN 284 HG2 -0.13 -0.07 0.07 -0.04 2.40 2.23 1wi5A12 GLN 284 HG3 -0.15 0.30 -0.19 -0.04 2.39 2.31 1wi5A12 GLN 284 HE21 -0.05 -0.02 0.01 -0.04 6.97 6.87 1wi5A12 GLN 284 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.61 1wi5A12 SER 285 H -0.07 0.06 0.15 -0.55 8.46 8.05 1wi5A12 SER 285 HA -0.12 0.07 0.41 -0.75 4.49 4.10 1wi5A12 SER 285 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 1wi5A12 SER 285 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98 1wi5A12 TRP 286 H 0.13 0.14 0.21 -0.55 7.97 7.91 1wi5A12 TRP 286 HA 0.00 0.14 0.57 -0.75 4.62 4.59 1wi5A12 TRP 286 HB2 0.00 0.34 0.25 -0.04 3.23 3.78 1wi5A12 TRP 286 HB3 0.00 -0.26 0.08 -0.04 3.23 3.01 1wi5A12 TRP 286 HD1 0.00 0.08 0.02 -0.04 7.22 7.27 1wi5A12 TRP 286 HE1 0.00 0.02 -0.03 -0.04 10.20 10.15 1wi5A12 TRP 286 HE3 0.00 -0.23 0.15 -0.04 7.59 7.47 1wi5A12 TRP 286 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.40 1wi5A12 TRP 286 HZ3 0.00 0.00 0.03 -0.04 7.13 7.12 1wi5A12 TRP 286 HH2 0.00 0.01 0.00 -0.04 7.19 7.17 1wi5A12 ASN 287 H 0.55 0.08 0.21 -0.55 8.53 8.82 1wi5A12 ASN 287 HA 0.13 0.26 0.93 -0.75 4.76 5.33 1wi5A12 ASN 287 HB2 0.09 0.04 0.11 -0.04 2.88 3.07 1wi5A12 ASN 287 HB3 0.14 0.06 -0.01 -0.04 2.79 2.95 1wi5A12 ASN 287 HD21 0.06 0.00 -0.16 -0.04 7.03 6.90 1wi5A12 ASN 287 HD22 0.06 0.01 -0.12 -0.04 7.74 7.65 1wi5A12 LEU 288 H 0.15 -0.03 0.09 -0.55 8.37 8.04 1wi5A12 LEU 288 HA -0.00 0.22 0.60 -0.75 4.35 4.41 1wi5A12 LEU 288 HB2 -0.24 -0.05 0.12 -0.04 1.64 1.42 1wi5A12 LEU 288 HB3 -0.14 0.07 0.18 -0.04 1.64 1.72 1wi5A12 LEU 288 HG -0.01 -0.06 -0.01 -0.04 1.64 1.51 1wi5A12 LEU 288 HD13 -0.17 0.01 0.02 -0.04 0.93 0.75 1wi5A12 LEU 288 HD23 -0.03 0.03 0.00 -0.04 0.89 0.85 1wi5A12 ASN 289 H 0.06 0.24 -0.96 -0.55 8.53 7.32 1wi5A12 ASN 289 HA 0.04 0.05 0.14 -0.75 4.76 4.24 1wi5A12 ASN 289 HB2 0.01 0.01 -0.13 -0.04 2.88 2.72 1wi5A12 ASN 289 HB3 -0.02 0.15 0.05 -0.04 2.79 2.94 1wi5A12 ASN 289 HD21 -0.01 0.02 0.04 -0.04 7.03 7.03 1wi5A12 ASN 289 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1wi5A12 ASN 290 H 0.10 -0.01 -0.37 -0.55 8.53 7.71 1wi5A12 ASN 290 HA -0.03 0.23 0.86 -0.75 4.76 5.07 1wi5A12 ASN 290 HB2 -0.25 -0.17 0.03 -0.04 2.88 2.44 1wi5A12 ASN 290 HB3 -0.17 0.02 -0.06 -0.04 2.79 2.55 1wi5A12 ASN 290 HD21 -0.13 -0.02 -0.03 -0.04 7.03 6.81 1wi5A12 ASN 290 HD22 -0.19 0.02 -0.06 -0.04 7.74 7.47 1wi5A12 LEU 291 H 0.04 0.27 -0.03 -0.55 8.37 8.10 1wi5A12 LEU 291 HA 0.12 0.17 0.93 -0.75 4.35 4.81 1wi5A12 LEU 291 HB2 0.06 -0.01 -0.13 -0.04 1.64 1.52 1wi5A12 LEU 291 HB3 0.04 0.02 0.13 -0.04 1.64 1.79 1wi5A12 LEU 291 HG 0.04 0.01 -0.08 -0.04 1.64 1.57 1wi5A12 LEU 291 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 1wi5A12 LEU 291 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1wi5A12 SER 292 H 0.14 0.28 0.01 -0.55 8.46 8.34 1wi5A12 SER 292 HA 0.05 0.14 0.59 -0.75 4.49 4.51 1wi5A12 SER 292 HB2 0.05 -0.05 -0.16 -0.04 3.95 3.76 1wi5A12 SER 292 HB3 0.04 0.05 0.06 -0.04 3.93 4.04 1wi5A12 GLY 293 H 0.04 0.18 0.12 -0.55 8.43 8.23 1wi5A12 GLY 293 HA2 0.06 0.22 0.93 -0.51 4.01 4.70 1wi5A12 GLY 293 HA3 0.04 0.01 0.28 -0.51 4.01 3.83 1wi5A12 PRO 294 HA 0.05 0.10 0.38 -0.51 4.44 4.45 1wi5A12 PRO 294 HB2 0.03 0.03 -0.03 -0.04 2.28 2.27 1wi5A12 PRO 294 HB3 0.06 0.03 0.07 -0.04 2.02 2.15 1wi5A12 PRO 294 HG2 0.02 -0.04 0.12 -0.04 2.03 2.10 1wi5A12 PRO 294 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1wi5A12 PRO 294 HD2 0.03 0.08 0.24 -0.04 3.68 4.00 1wi5A12 PRO 294 HD3 0.06 0.21 0.20 -0.04 3.65 4.07 1wi5A12 SER 295 H 0.02 0.07 -0.06 -0.55 8.46 7.95 1wi5A12 SER 295 HA 0.01 -0.01 0.30 -0.75 4.49 4.04 1wi5A12 SER 295 HB2 0.01 -0.02 0.11 -0.04 3.95 4.00 1wi5A12 SER 295 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 1wi5A12 SER 296 H 0.01 0.14 0.22 -0.55 8.46 8.28 1wi5A12 SER 296 HA 0.01 -0.04 0.53 -0.75 4.49 4.24 1wi5A12 SER 296 HB2 0.01 -0.12 0.05 -0.04 3.95 3.85 1wi5A12 SER 296 HB3 0.01 0.18 -0.17 -0.04 3.93 3.92 1wi5A12 GLY 297 H 0.01 0.13 0.05 -0.55 8.43 8.08 1wi5A12 GLY 297 HA2 0.01 0.18 0.44 -0.51 4.01 4.13 1wi5A12 GLY 297 HA3 0.01 0.07 0.17 -0.51 4.01 3.74