============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 7 0.900 0.326 2.414 21.674 -99.200 -91.000 HIS 13 0.900 10.470 -7.991 19.273 -99.200 -91.000 PHE 16 1.000 8.355 -2.682 11.292 -99.200 -91.000 PHE 18 1.000 14.100 -3.173 9.708 -99.200 -91.000 HIS 41 0.900 3.298 0.488 1.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1obyA1 PRO 196 HA 0.02 -0.05 0.25 -0.51 4.44 4.15 1obyA1 PRO 196 HB2 0.08 0.08 0.01 -0.04 2.28 2.41 1obyA1 PRO 196 HB3 0.10 -0.01 0.01 -0.04 2.02 2.08 1obyA1 PRO 196 HG2 0.06 -0.26 0.09 -0.04 2.03 1.87 1obyA1 PRO 196 HG3 0.05 0.03 0.06 -0.04 2.03 2.12 1obyA1 PRO 196 HD2 0.01 -0.05 0.08 -0.04 3.68 3.69 1obyA1 PRO 196 HD3 0.01 0.01 0.07 -0.04 3.65 3.70 1obyA1 ARG 197 H -0.00 0.36 0.24 -0.55 8.46 8.50 1obyA1 ARG 197 HA -0.01 0.21 0.92 -0.75 4.34 4.71 1obyA1 ARG 197 HB2 -0.04 -0.00 0.04 -0.04 1.90 1.85 1obyA1 ARG 197 HB3 -0.02 0.09 -0.33 -0.04 1.80 1.49 1obyA1 ARG 197 HG2 -0.05 -0.10 -0.05 -0.04 1.67 1.42 1obyA1 ARG 197 HG3 -0.09 -0.01 -0.17 -0.04 1.67 1.35 1obyA1 ARG 197 HD2 -0.19 -0.02 -0.06 -0.04 3.22 2.90 1obyA1 ARG 197 HD3 -0.09 0.10 -0.08 -0.04 3.22 3.11 1obyA1 THR 198 H -0.03 0.30 0.16 -0.55 8.28 8.16 1obyA1 THR 198 HA -0.03 0.24 1.03 -0.75 4.39 4.87 1obyA1 THR 198 HB -0.02 0.01 0.11 -0.04 4.32 4.38 1obyA1 THR 198 HG23 -0.02 -0.01 -0.20 -0.04 1.22 0.95 1obyA1 ILE 199 H -0.04 0.67 0.33 -0.55 8.25 8.66 1obyA1 ILE 199 HA -0.02 0.20 0.85 -0.75 4.18 4.46 1obyA1 ILE 199 HB -0.07 -0.05 0.10 -0.04 1.89 1.83 1obyA1 ILE 199 HG12 -0.07 0.07 -0.30 -0.04 1.49 1.15 1obyA1 ILE 199 HG13 -0.05 0.12 -0.34 -0.04 1.21 0.90 1obyA1 ILE 199 HG23 -0.02 0.02 -0.24 -0.04 0.93 0.64 1obyA1 ILE 199 HD13 -0.10 -0.04 -0.23 -0.04 0.88 0.47 1obyA1 THR 200 H 0.01 0.25 0.18 -0.55 8.28 8.17 1obyA1 THR 200 HA 0.01 0.15 1.00 -0.75 4.39 4.79 1obyA1 THR 200 HB 0.05 0.02 0.14 -0.04 4.32 4.48 1obyA1 THR 200 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 1obyA1 MET 201 H 0.02 0.69 0.33 -0.55 8.47 8.96 1obyA1 MET 201 HA 0.16 0.18 0.80 -0.75 4.52 4.90 1obyA1 MET 201 HB2 0.08 0.06 0.01 -0.04 2.15 2.26 1obyA1 MET 201 HB3 0.11 -0.05 -0.02 -0.04 2.03 2.03 1obyA1 MET 201 HG2 0.08 0.06 -0.46 -0.04 2.63 2.26 1obyA1 MET 201 HG3 0.05 0.01 -0.62 -0.04 2.56 1.96 1obyA1 MET 201 HE3 0.04 0.02 -0.12 -0.04 2.10 2.00 1obyA1 HIS 202 H 0.22 0.17 0.16 -0.55 8.41 8.41 1obyA1 HIS 202 HA 0.02 0.26 0.84 -0.75 4.63 4.99 1obyA1 HIS 202 HB2 0.02 -0.06 0.11 -0.04 3.26 3.29 1obyA1 HIS 202 HB3 0.01 0.12 0.01 -0.04 3.20 3.30 1obyA1 HIS 202 HD2 0.01 0.01 -0.05 -0.04 6.97 6.90 1obyA1 HIS 202 HE1 0.01 0.01 -0.15 -0.04 7.75 7.57 1obyA1 LYS 203 H 0.03 0.78 0.23 -0.55 8.42 8.90 1obyA1 LYS 203 HA 0.05 -0.01 0.40 -0.75 4.32 4.01 1obyA1 LYS 203 HB2 0.00 -0.03 0.09 -0.04 1.87 1.90 1obyA1 LYS 203 HB3 -0.01 -0.11 -0.08 -0.04 1.79 1.54 1obyA1 LYS 203 HG2 0.01 -0.15 -0.33 -0.04 1.46 0.96 1obyA1 LYS 203 HG3 0.01 0.10 -0.04 -0.04 1.46 1.48 1obyA1 LYS 203 HD2 -0.02 -0.06 -0.18 -0.04 1.69 1.39 1obyA1 LYS 203 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.53 1obyA1 LYS 203 HE2 0.00 -0.18 -0.04 -0.04 2.99 2.73 1obyA1 LYS 203 HE3 -0.00 0.08 -0.15 -0.04 2.99 2.88 1obyA1 ASP 204 H 0.05 0.47 0.30 -0.55 8.40 8.67 1obyA1 ASP 204 HA 0.03 0.22 0.80 -0.75 4.63 4.93 1obyA1 ASP 204 HB2 0.03 -0.04 0.25 -0.04 2.71 2.90 1obyA1 ASP 204 HB3 0.05 0.09 0.22 -0.04 2.70 3.02 1obyA1 SER 205 H 0.02 0.18 0.16 -0.55 8.46 8.27 1obyA1 SER 205 HA -0.00 0.17 0.34 -0.75 4.49 4.25 1obyA1 SER 205 HB2 0.00 0.06 0.13 -0.04 3.95 4.10 1obyA1 SER 205 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 1obyA1 THR 206 H 0.00 -0.06 -0.36 -0.55 8.28 7.31 1obyA1 THR 206 HA -0.05 0.25 0.83 -0.75 4.39 4.67 1obyA1 THR 206 HB 0.03 0.06 0.11 -0.04 4.32 4.48 1obyA1 THR 206 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.16 1obyA1 GLY 207 H -0.08 0.50 -0.17 -0.55 8.43 8.14 1obyA1 GLY 207 HA2 -0.10 0.10 0.25 -0.51 4.01 3.75 1obyA1 GLY 207 HA3 -0.22 0.16 0.46 -0.51 4.01 3.90 1obyA1 HIS 208 H -0.04 -0.05 -0.03 -0.55 8.41 7.75 1obyA1 HIS 208 HA -0.02 0.31 1.02 -0.75 4.63 5.18 1obyA1 HIS 208 HB2 -0.01 -0.06 -0.00 -0.04 3.26 3.16 1obyA1 HIS 208 HB3 -0.03 -0.13 0.01 -0.04 3.20 3.01 1obyA1 HIS 208 HD2 -0.05 0.05 -0.03 -0.04 6.97 6.90 1obyA1 HIS 208 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.65 1obyA1 VAL 209 H 0.08 0.19 0.16 -0.55 8.24 8.12 1obyA1 VAL 209 HA 0.10 0.32 1.05 -0.75 4.13 4.84 1obyA1 VAL 209 HB 0.15 -0.06 0.00 -0.04 2.12 2.18 1obyA1 VAL 209 HG13 0.08 0.06 -0.33 -0.04 0.97 0.74 1obyA1 VAL 209 HG23 0.22 0.01 -0.06 -0.04 0.95 1.08 1obyA1 GLY 210 H 0.02 0.05 0.08 -0.55 8.43 8.04 1obyA1 GLY 210 HA2 0.03 0.09 0.21 -0.51 4.01 3.83 1obyA1 GLY 210 HA3 0.09 0.09 0.77 -0.51 4.01 4.45 1obyA1 PHE 211 H -0.18 0.12 0.17 -0.55 8.34 7.90 1obyA1 PHE 211 HA 0.03 0.17 0.67 -0.75 4.62 4.73 1obyA1 PHE 211 HB2 0.06 0.19 0.19 -0.04 3.15 3.54 1obyA1 PHE 211 HB3 0.04 0.00 -0.12 -0.04 3.06 2.94 1obyA1 PHE 211 HD2 0.11 -0.00 -0.34 -0.04 7.28 7.00 1obyA1 PHE 211 HE2 -0.05 0.00 -0.18 -0.04 7.38 7.11 1obyA1 PHE 211 HZ -0.11 0.04 -0.13 -0.04 7.32 7.08 1obyA1 ILE 212 H 0.22 0.52 0.25 -0.55 8.25 8.69 1obyA1 ILE 212 HA -0.01 0.17 0.81 -0.75 4.18 4.40 1obyA1 ILE 212 HB 0.06 -0.07 0.05 -0.04 1.89 1.89 1obyA1 ILE 212 HG12 -0.07 0.07 -0.04 -0.04 1.49 1.41 1obyA1 ILE 212 HG13 -0.01 -0.11 -0.47 -0.04 1.21 0.58 1obyA1 ILE 212 HG23 -0.04 0.02 -0.08 -0.04 0.93 0.78 1obyA1 ILE 212 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.71 1obyA1 PHE 213 H -0.15 0.28 0.17 -0.55 8.34 8.09 1obyA1 PHE 213 HA 0.11 0.22 0.91 -0.75 4.62 5.11 1obyA1 PHE 213 HB2 0.14 0.04 -0.29 -0.04 3.15 3.00 1obyA1 PHE 213 HB3 0.37 -0.01 -0.38 -0.04 3.06 3.00 1obyA1 PHE 213 HD2 0.04 -0.09 -0.24 -0.04 7.28 6.94 1obyA1 PHE 213 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 1obyA1 PHE 213 HZ 0.02 0.04 -0.09 -0.04 7.32 7.25 1obyA1 LYS 214 H 0.23 0.70 0.24 -0.55 8.42 9.04 1obyA1 LYS 214 HA -0.02 0.02 0.56 -0.75 4.32 4.13 1obyA1 LYS 214 HB2 -0.04 0.11 -0.15 -0.04 1.87 1.75 1obyA1 LYS 214 HB3 0.03 0.04 -0.02 -0.04 1.79 1.81 1obyA1 LYS 214 HG2 0.02 -0.01 -0.09 -0.04 1.46 1.33 1obyA1 LYS 214 HG3 -0.03 -0.01 0.10 -0.04 1.46 1.47 1obyA1 LYS 214 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.62 1obyA1 LYS 214 HD3 0.01 0.02 -0.06 -0.04 1.68 1.60 1obyA1 LYS 214 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1obyA1 LYS 214 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1obyA1 ASN 215 H 0.08 0.12 0.17 -0.55 8.53 8.36 1obyA1 ASN 215 HA 0.07 0.03 0.37 -0.75 4.76 4.48 1obyA1 ASN 215 HB2 0.04 -0.04 -0.18 -0.04 2.88 2.66 1obyA1 ASN 215 HB3 0.05 0.16 0.21 -0.04 2.79 3.17 1obyA1 ASN 215 HD21 0.02 0.02 0.04 -0.04 7.03 7.06 1obyA1 ASN 215 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 1obyA1 GLY 216 H 0.25 -0.03 -0.23 -0.55 8.43 7.88 1obyA1 GLY 216 HA2 0.10 -0.00 0.24 -0.51 4.01 3.83 1obyA1 GLY 216 HA3 0.06 0.14 0.36 -0.51 4.01 4.07 1obyA1 LYS 217 H 0.16 0.31 -0.52 -0.55 8.42 7.82 1obyA1 LYS 217 HA 0.06 0.17 0.93 -0.75 4.32 4.72 1obyA1 LYS 217 HB2 0.05 0.04 -0.15 -0.04 1.87 1.76 1obyA1 LYS 217 HB3 0.08 0.10 0.01 -0.04 1.79 1.94 1obyA1 LYS 217 HG2 0.06 0.10 -0.39 -0.04 1.46 1.20 1obyA1 LYS 217 HG3 0.04 -0.02 -0.46 -0.04 1.46 0.97 1obyA1 LYS 217 HD2 0.04 -0.01 -0.10 -0.04 1.69 1.58 1obyA1 LYS 217 HD3 0.03 -0.02 -0.12 -0.04 1.68 1.53 1obyA1 LYS 217 HE2 -0.01 0.09 -0.22 -0.04 2.99 2.82 1obyA1 LYS 217 HE3 0.01 -0.01 -0.11 -0.04 2.99 2.84 1obyA1 ILE 218 H 0.05 0.65 0.25 -0.55 8.25 8.65 1obyA1 ILE 218 HA 0.25 0.09 0.69 -0.75 4.18 4.46 1obyA1 ILE 218 HB 0.00 0.01 0.25 -0.04 1.89 2.11 1obyA1 ILE 218 HG12 -0.61 -0.05 -0.08 -0.04 1.49 0.71 1obyA1 ILE 218 HG13 -0.12 -0.09 -0.05 -0.04 1.21 0.91 1obyA1 ILE 218 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 1obyA1 ILE 218 HD13 -0.25 0.05 -0.07 -0.04 0.88 0.56 1obyA1 THR 219 H 0.17 0.59 0.43 -0.55 8.28 8.92 1obyA1 THR 219 HA 0.07 0.16 1.03 -0.75 4.39 4.89 1obyA1 THR 219 HB 0.05 0.00 0.06 -0.04 4.32 4.39 1obyA1 THR 219 HG23 0.07 0.03 -0.12 -0.04 1.22 1.16 1obyA1 SER 220 H 0.14 0.30 0.26 -0.55 8.46 8.61 1obyA1 SER 220 HA 0.06 0.20 0.83 -0.75 4.49 4.82 1obyA1 SER 220 HB2 0.06 -0.15 -0.07 -0.04 3.95 3.76 1obyA1 SER 220 HB3 0.04 0.09 -0.08 -0.04 3.93 3.94 1obyA1 ILE 221 H 0.05 0.27 0.14 -0.55 8.25 8.16 1obyA1 ILE 221 HA 0.12 0.20 0.94 -0.75 4.18 4.69 1obyA1 ILE 221 HB 0.04 -0.02 -0.00 -0.04 1.89 1.87 1obyA1 ILE 221 HG12 0.04 -0.13 -0.29 -0.04 1.49 1.07 1obyA1 ILE 221 HG13 0.01 0.26 -0.17 -0.04 1.21 1.27 1obyA1 ILE 221 HG23 0.05 0.03 -0.22 -0.04 0.93 0.76 1obyA1 ILE 221 HD13 0.04 0.02 -0.39 -0.04 0.88 0.51 1obyA1 VAL 222 H 0.08 0.65 0.17 -0.55 8.24 8.59 1obyA1 VAL 222 HA 0.03 0.08 0.68 -0.75 4.13 4.17 1obyA1 VAL 222 HB 0.04 -0.09 0.08 -0.04 2.12 2.11 1obyA1 VAL 222 HG13 0.01 0.06 -0.14 -0.04 0.97 0.87 1obyA1 VAL 222 HG23 0.00 0.00 -0.26 -0.04 0.95 0.66 1obyA1 LYS 223 H 0.02 0.14 0.16 -0.55 8.42 8.18 1obyA1 LYS 223 HA 0.02 0.01 0.50 -0.75 4.32 4.09 1obyA1 LYS 223 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 1obyA1 LYS 223 HB3 0.01 -0.00 0.15 -0.04 1.79 1.90 1obyA1 LYS 223 HG2 0.01 0.02 -0.11 -0.04 1.46 1.33 1obyA1 LYS 223 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 1obyA1 LYS 223 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1obyA1 LYS 223 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1obyA1 LYS 223 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1obyA1 LYS 223 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1obyA1 ASP 224 H 0.02 0.14 0.21 -0.55 8.40 8.21 1obyA1 ASP 224 HA 0.01 0.04 0.34 -0.75 4.63 4.26 1obyA1 ASP 224 HB2 0.01 0.17 -0.22 -0.04 2.71 2.64 1obyA1 ASP 224 HB3 0.01 0.00 0.18 -0.04 2.70 2.85 1obyA1 SER 225 H 0.03 0.12 -0.07 -0.55 8.46 7.99 1obyA1 SER 225 HA 0.04 0.19 0.71 -0.75 4.49 4.68 1obyA1 SER 225 HB2 0.06 -0.01 0.08 -0.04 3.95 4.04 1obyA1 SER 225 HB3 0.04 0.08 -0.13 -0.04 3.93 3.88 1obyA1 SER 226 H 0.06 0.24 0.24 -0.55 8.46 8.46 1obyA1 SER 226 HA 0.04 0.08 0.61 -0.75 4.49 4.47 1obyA1 SER 226 HB2 0.08 0.15 0.28 -0.04 3.95 4.42 1obyA1 SER 226 HB3 0.10 0.07 0.29 -0.04 3.93 4.35 1obyA1 ALA 227 H 0.10 0.68 0.13 -0.55 8.40 8.76 1obyA1 ALA 227 HA 0.06 0.05 0.43 -0.75 4.34 4.13 1obyA1 ALA 227 HB3 0.15 0.00 -0.11 -0.04 1.41 1.41 1obyA1 ALA 228 H 0.05 0.08 -0.29 -0.55 8.40 7.69 1obyA1 ALA 228 HA 0.02 0.11 0.55 -0.75 4.34 4.27 1obyA1 ALA 228 HB3 0.02 0.05 0.10 -0.04 1.41 1.55 1obyA1 ARG 229 H 0.02 0.53 0.02 -0.55 8.46 8.48 1obyA1 ARG 229 HA 0.01 0.03 0.39 -0.75 4.34 4.01 1obyA1 ARG 229 HB2 0.01 0.03 0.18 -0.04 1.90 2.09 1obyA1 ARG 229 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.79 1obyA1 ARG 229 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 1obyA1 ARG 229 HG3 0.01 0.06 -0.02 -0.04 1.67 1.69 1obyA1 ARG 229 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.17 1obyA1 ARG 229 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.11 1obyA1 ASN 230 H 0.02 0.28 -0.44 -0.55 8.53 7.84 1obyA1 ASN 230 HA 0.00 0.15 0.71 -0.75 4.76 4.86 1obyA1 ASN 230 HB2 0.03 0.05 0.06 -0.04 2.88 2.98 1obyA1 ASN 230 HB3 0.02 -0.09 0.12 -0.04 2.79 2.80 1obyA1 ASN 230 HD21 0.05 -0.11 0.07 -0.04 7.03 7.00 1obyA1 ASN 230 HD22 0.06 0.19 0.14 -0.04 7.74 8.09 1obyA1 GLY 231 H -0.00 0.25 -0.29 -0.55 8.43 7.84 1obyA1 GLY 231 HA2 -0.02 0.07 0.24 -0.51 4.01 3.79 1obyA1 GLY 231 HA3 -0.03 0.03 0.24 -0.51 4.01 3.74 1obyA1 LEU 232 H -0.03 0.36 -0.00 -0.55 8.37 8.15 1obyA1 LEU 232 HA -0.13 0.01 0.44 -0.75 4.35 3.92 1obyA1 LEU 232 HB2 -0.07 -0.01 0.01 -0.04 1.64 1.52 1obyA1 LEU 232 HB3 -0.05 -0.04 -0.02 -0.04 1.64 1.50 1obyA1 LEU 232 HG -0.20 0.09 -0.22 -0.04 1.64 1.27 1obyA1 LEU 232 HD13 -0.24 -0.00 -0.05 -0.04 0.93 0.60 1obyA1 LEU 232 HD23 -0.48 -0.03 -0.15 -0.04 0.89 0.19 1obyA1 LEU 233 H -0.23 0.11 0.11 -0.55 8.37 7.82 1obyA1 LEU 233 HA -0.08 0.13 0.72 -0.75 4.35 4.37 1obyA1 LEU 233 HB2 -0.77 -0.08 0.03 -0.04 1.64 0.78 1obyA1 LEU 233 HB3 -0.21 0.08 -0.02 -0.04 1.64 1.45 1obyA1 LEU 233 HG -0.20 0.10 -0.03 -0.04 1.64 1.47 1obyA1 LEU 233 HD13 -0.17 -0.02 -0.04 -0.04 0.93 0.66 1obyA1 LEU 233 HD23 -0.06 0.02 -0.17 -0.04 0.89 0.63 1obyA1 THR 234 H 0.02 0.12 0.05 -0.55 8.28 7.92 1obyA1 THR 234 HA 0.05 0.07 0.44 -0.75 4.39 4.20 1obyA1 THR 234 HB 0.06 0.05 -0.15 -0.04 4.32 4.24 1obyA1 THR 234 HG23 0.04 -0.01 -0.21 -0.04 1.22 0.99 1obyA1 GLU 235 H 0.08 0.60 0.24 -0.55 8.60 8.97 1obyA1 GLU 235 HA 0.04 0.04 0.27 -0.75 4.29 3.89 1obyA1 GLU 235 HB2 0.04 0.13 -0.09 -0.04 2.09 2.13 1obyA1 GLU 235 HB3 -0.02 -0.02 0.20 -0.04 1.99 2.11 1obyA1 GLU 235 HG2 0.04 -0.04 -0.07 -0.04 2.34 2.24 1obyA1 GLU 235 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.29 1obyA1 HIS 236 H 0.15 0.16 -0.11 -0.55 8.41 8.07 1obyA1 HIS 236 HA -0.02 0.24 0.84 -0.75 4.63 4.94 1obyA1 HIS 236 HB2 -0.06 0.05 -0.01 -0.04 3.26 3.20 1obyA1 HIS 236 HB3 -0.05 -0.05 -0.01 -0.04 3.20 3.05 1obyA1 HIS 236 HD2 -0.03 -0.17 -0.09 -0.04 6.97 6.63 1obyA1 HIS 236 HE1 -0.01 -0.01 -0.09 -0.04 7.75 7.59 1obyA1 ASN 237 H 0.01 0.35 0.17 -0.55 8.53 8.51 1obyA1 ASN 237 HA 0.02 0.10 0.77 -0.75 4.76 4.90 1obyA1 ASN 237 HB2 -0.00 -0.05 0.12 -0.04 2.88 2.91 1obyA1 ASN 237 HB3 0.00 0.08 -0.01 -0.04 2.79 2.83 1obyA1 ASN 237 HD21 -0.01 0.01 0.01 -0.04 7.03 6.99 1obyA1 ASN 237 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 1obyA1 ILE 238 H -0.03 0.66 0.35 -0.55 8.25 8.69 1obyA1 ILE 238 HA -0.07 0.10 0.71 -0.75 4.18 4.17 1obyA1 ILE 238 HB -0.10 0.01 0.07 -0.04 1.89 1.83 1obyA1 ILE 238 HG12 -0.21 0.01 -0.11 -0.04 1.49 1.14 1obyA1 ILE 238 HG13 -0.09 0.02 -0.04 -0.04 1.21 1.06 1obyA1 ILE 238 HG23 -0.10 -0.01 -0.21 -0.04 0.93 0.56 1obyA1 ILE 238 HD13 -0.26 -0.03 -0.20 -0.04 0.88 0.35 1obyA1 CYS 239 H -0.04 0.74 0.39 -0.55 8.50 9.05 1obyA1 CYS 239 HA -0.02 0.08 0.68 -0.75 4.58 4.57 1obyA1 CYS 239 HB2 -0.02 0.03 -0.02 -0.04 2.97 2.92 1obyA1 CYS 239 HB3 -0.01 -0.04 -0.07 -0.04 2.97 2.81 1obyA1 GLU 240 H -0.03 0.36 0.32 -0.55 8.60 8.70 1obyA1 GLU 240 HA -0.02 0.39 0.89 -0.75 4.29 4.79 1obyA1 GLU 240 HB2 -0.02 -0.07 0.01 -0.04 2.09 1.97 1obyA1 GLU 240 HB3 -0.02 -0.07 -0.19 -0.04 1.99 1.67 1obyA1 GLU 240 HG2 -0.01 0.09 -0.30 -0.04 2.34 2.08 1obyA1 GLU 240 HG3 -0.01 -0.04 -0.32 -0.04 2.34 1.93 1obyA1 ILE 241 H -0.02 0.63 0.23 -0.55 8.25 8.54 1obyA1 ILE 241 HA -0.02 0.28 0.86 -0.75 4.18 4.55 1obyA1 ILE 241 HB -0.01 0.03 0.08 -0.04 1.89 1.95 1obyA1 ILE 241 HG12 -0.02 0.03 -0.09 -0.04 1.49 1.37 1obyA1 ILE 241 HG13 -0.04 -0.11 -0.48 -0.04 1.21 0.53 1obyA1 ILE 241 HG23 0.01 0.01 -0.16 -0.04 0.93 0.74 1obyA1 ILE 241 HD13 -0.05 0.00 -0.10 -0.04 0.88 0.69 1obyA1 ASN 242 H -0.01 0.60 0.26 -0.55 8.53 8.84 1obyA1 ASN 242 HA -0.01 0.01 0.36 -0.75 4.76 4.36 1obyA1 ASN 242 HB2 -0.01 0.10 -0.10 -0.04 2.88 2.84 1obyA1 ASN 242 HB3 -0.01 0.03 0.24 -0.04 2.79 3.01 1obyA1 ASN 242 HD21 -0.02 0.29 0.18 -0.04 7.03 7.44 1obyA1 ASN 242 HD22 -0.01 -0.01 0.09 -0.04 7.74 7.77 1obyA1 GLY 243 H -0.01 0.03 -0.39 -0.55 8.43 7.52 1obyA1 GLY 243 HA2 -0.01 -0.02 0.17 -0.51 4.01 3.64 1obyA1 GLY 243 HA3 -0.01 0.14 0.33 -0.51 4.01 3.96 1obyA1 GLN 244 H -0.01 0.26 -0.35 -0.55 8.47 7.82 1obyA1 GLN 244 HA -0.01 0.11 0.66 -0.75 4.36 4.38 1obyA1 GLN 244 HB2 -0.01 0.06 -0.06 -0.04 2.15 2.11 1obyA1 GLN 244 HB3 -0.01 0.16 0.14 -0.04 2.02 2.27 1obyA1 GLN 244 HG2 -0.00 -0.03 -0.27 -0.04 2.40 2.05 1obyA1 GLN 244 HG3 -0.00 0.01 -0.03 -0.04 2.39 2.32 1obyA1 GLN 244 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1obyA1 GLN 244 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 1obyA1 ASN 245 H -0.01 0.17 0.17 -0.55 8.53 8.32 1obyA1 ASN 245 HA -0.01 0.15 0.71 -0.75 4.76 4.86 1obyA1 ASN 245 HB2 -0.01 0.01 0.14 -0.04 2.88 2.98 1obyA1 ASN 245 HB3 -0.00 0.00 0.19 -0.04 2.79 2.94 1obyA1 ASN 245 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1obyA1 ASN 245 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 1obyA1 VAL 246 H -0.02 0.67 0.34 -0.55 8.24 8.69 1obyA1 VAL 246 HA -0.01 0.18 0.81 -0.75 4.13 4.36 1obyA1 VAL 246 HB -0.02 -0.10 0.06 -0.04 2.12 2.01 1obyA1 VAL 246 HG13 -0.02 0.05 -0.22 -0.04 0.97 0.74 1obyA1 VAL 246 HG23 -0.05 0.03 -0.39 -0.04 0.95 0.50 1obyA1 ILE 247 H -0.01 0.12 0.11 -0.55 8.25 7.93 1obyA1 ILE 247 HA -0.00 0.09 0.59 -0.75 4.18 4.10 1obyA1 ILE 247 HB -0.00 -0.02 0.12 -0.04 1.89 1.95 1obyA1 ILE 247 HG12 -0.01 0.07 0.07 -0.04 1.49 1.59 1obyA1 ILE 247 HG13 -0.01 0.06 0.25 -0.04 1.21 1.47 1obyA1 ILE 247 HG23 0.00 0.00 -0.08 -0.04 0.93 0.81 1obyA1 ILE 247 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 1obyA1 GLY 248 H 0.01 0.13 0.20 -0.55 8.43 8.23 1obyA1 GLY 248 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1obyA1 GLY 248 HA3 0.01 0.11 0.55 -0.51 4.01 4.17 1obyA1 LEU 249 H 0.01 0.42 -0.40 -0.55 8.37 7.85 1obyA1 LEU 249 HA 0.02 0.05 0.55 -0.75 4.35 4.21 1obyA1 LEU 249 HB2 0.02 0.04 0.01 -0.04 1.64 1.67 1obyA1 LEU 249 HB3 0.02 -0.10 0.05 -0.04 1.64 1.57 1obyA1 LEU 249 HG 0.01 0.07 -0.16 -0.04 1.64 1.52 1obyA1 LEU 249 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 1obyA1 LEU 249 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 1obyA1 LYS 250 H 0.03 0.13 0.16 -0.55 8.42 8.19 1obyA1 LYS 250 HA 0.05 0.14 0.62 -0.75 4.32 4.38 1obyA1 LYS 250 HB2 0.04 -0.09 0.10 -0.04 1.87 1.88 1obyA1 LYS 250 HB3 0.04 -0.08 0.11 -0.04 1.79 1.82 1obyA1 LYS 250 HG2 0.02 0.07 0.12 -0.04 1.46 1.63 1obyA1 LYS 250 HG3 0.02 0.04 0.07 -0.04 1.46 1.55 1obyA1 LYS 250 HD2 0.03 -0.05 0.10 -0.04 1.69 1.72 1obyA1 LYS 250 HD3 0.02 0.11 0.03 -0.04 1.68 1.80 1obyA1 LYS 250 HE2 0.02 0.05 0.04 -0.04 2.99 3.05 1obyA1 LYS 250 HE3 0.02 -0.05 0.05 -0.04 2.99 2.97 1obyA1 ASP 251 H 0.08 0.19 0.18 -0.55 8.40 8.30 1obyA1 ASP 251 HA 0.30 0.11 0.36 -0.75 4.63 4.65 1obyA1 ASP 251 HB2 0.06 0.02 0.18 -0.04 2.71 2.92 1obyA1 ASP 251 HB3 0.05 0.11 -0.02 -0.04 2.70 2.79 1obyA1 SER 252 H 0.06 0.11 -0.12 -0.55 8.46 7.96 1obyA1 SER 252 HA 0.06 0.12 0.58 -0.75 4.49 4.50 1obyA1 SER 252 HB2 0.03 0.09 0.05 -0.04 3.95 4.07 1obyA1 SER 252 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 1obyA1 GLN 253 H 0.06 0.15 -0.33 -0.55 8.47 7.81 1obyA1 GLN 253 HA 0.04 0.10 0.42 -0.75 4.36 4.15 1obyA1 GLN 253 HB2 0.04 0.10 0.12 -0.04 2.15 2.37 1obyA1 GLN 253 HB3 0.03 0.06 -0.02 -0.04 2.02 2.05 1obyA1 GLN 253 HG2 0.02 0.06 0.03 -0.04 2.40 2.47 1obyA1 GLN 253 HG3 0.03 -0.08 0.03 -0.04 2.39 2.32 1obyA1 GLN 253 HE21 0.01 0.04 0.02 -0.04 6.97 7.01 1obyA1 GLN 253 HE22 0.01 0.03 0.01 -0.04 7.69 7.71 1obyA1 ILE 254 H 0.09 0.42 -0.14 -0.55 8.25 8.08 1obyA1 ILE 254 HA 0.01 0.08 0.43 -0.75 4.18 3.95 1obyA1 ILE 254 HB 0.17 0.03 0.08 -0.04 1.89 2.13 1obyA1 ILE 254 HG12 -0.03 0.02 -0.04 -0.04 1.49 1.40 1obyA1 ILE 254 HG13 0.04 0.06 -0.12 -0.04 1.21 1.15 1obyA1 ILE 254 HG23 -0.37 -0.01 -0.18 -0.04 0.93 0.33 1obyA1 ILE 254 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 1obyA1 ALA 255 H 0.20 0.52 -0.17 -0.55 8.40 8.40 1obyA1 ALA 255 HA 0.21 0.01 0.39 -0.75 4.34 4.20 1obyA1 ALA 255 HB3 0.14 0.02 0.10 -0.04 1.41 1.63 1obyA1 ASP 256 H 0.07 0.48 -0.21 -0.55 8.40 8.19 1obyA1 ASP 256 HA 0.03 0.04 0.52 -0.75 4.63 4.47 1obyA1 ASP 256 HB2 0.03 0.09 0.17 -0.04 2.71 2.96 1obyA1 ASP 256 HB3 0.02 -0.01 -0.04 -0.04 2.70 2.64 1obyA1 ILE 257 H 0.03 0.48 -0.17 -0.55 8.25 8.05 1obyA1 ILE 257 HA 0.01 0.04 0.45 -0.75 4.18 3.92 1obyA1 ILE 257 HB 0.01 0.10 0.17 -0.04 1.89 2.12 1obyA1 ILE 257 HG12 0.01 -0.02 0.01 -0.04 1.49 1.44 1obyA1 ILE 257 HG13 0.02 0.15 0.08 -0.04 1.21 1.41 1obyA1 ILE 257 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.76 1obyA1 ILE 257 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.73 1obyA1 LEU 258 H 0.04 0.50 -0.18 -0.55 8.37 8.18 1obyA1 LEU 258 HA 0.02 0.00 0.31 -0.75 4.35 3.93 1obyA1 LEU 258 HB2 0.06 0.08 0.15 -0.04 1.64 1.89 1obyA1 LEU 258 HB3 0.04 -0.05 0.01 -0.04 1.64 1.59 1obyA1 LEU 258 HG 0.01 0.05 -0.01 -0.04 1.64 1.65 1obyA1 LEU 258 HD13 -0.02 -0.04 -0.14 -0.04 0.93 0.69 1obyA1 LEU 258 HD23 0.09 -0.03 -0.07 -0.04 0.89 0.85 1obyA1 SER 259 H 0.03 0.42 -0.18 -0.55 8.46 8.19 1obyA1 SER 259 HA 0.01 0.08 0.42 -0.75 4.49 4.25 1obyA1 SER 259 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 1obyA1 SER 259 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 1obyA1 THR 260 H 0.01 0.43 -0.17 -0.55 8.28 8.00 1obyA1 THR 260 HA -0.00 0.11 0.68 -0.75 4.39 4.42 1obyA1 THR 260 HB 0.00 -0.09 0.14 -0.04 4.32 4.33 1obyA1 THR 260 HG23 0.01 0.01 0.02 -0.04 1.22 1.21 1obyA1 SER 261 H 0.00 0.24 -0.36 -0.55 8.46 7.79 1obyA1 SER 261 HA -0.01 -0.06 0.66 -0.75 4.49 4.33 1obyA1 SER 261 HB2 -0.00 -0.11 0.09 -0.04 3.95 3.89 1obyA1 SER 261 HB3 0.01 0.14 0.14 -0.04 3.93 4.18 1obyA1 GLY 262 H -0.01 0.01 0.13 -0.55 8.43 8.02 1obyA1 GLY 262 HA2 -0.02 0.13 0.49 -0.51 4.01 4.11 1obyA1 GLY 262 HA3 -0.02 -0.07 0.39 -0.51 4.01 3.79 1obyA1 THR 263 H -0.03 0.08 0.14 -0.55 8.28 7.93 1obyA1 THR 263 HA -0.02 0.09 0.38 -0.75 4.39 4.09 1obyA1 THR 263 HB -0.04 -0.06 0.14 -0.04 4.32 4.33 1obyA1 THR 263 HG23 0.02 0.00 -0.03 -0.04 1.22 1.18 1obyA1 VAL 264 H -0.09 0.04 -0.06 -0.55 8.24 7.58 1obyA1 VAL 264 HA -0.33 0.24 0.80 -0.75 4.13 4.09 1obyA1 VAL 264 HB -0.12 -0.04 0.10 -0.04 2.12 2.02 1obyA1 VAL 264 HG13 -0.19 0.00 -0.14 -0.04 0.97 0.60 1obyA1 VAL 264 HG23 -0.36 -0.01 -0.00 -0.04 0.95 0.54 1obyA1 VAL 265 H -0.08 0.71 0.27 -0.55 8.24 8.59 1obyA1 VAL 265 HA -0.02 0.15 0.88 -0.75 4.13 4.38 1obyA1 VAL 265 HB 0.04 -0.10 0.03 -0.04 2.12 2.05 1obyA1 VAL 265 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 1obyA1 VAL 265 HG23 0.01 0.04 -0.27 -0.04 0.95 0.69 1obyA1 THR 266 H -0.02 0.15 0.16 -0.55 8.28 8.02 1obyA1 THR 266 HA -0.01 0.33 1.03 -0.75 4.39 4.99 1obyA1 THR 266 HB -0.02 -0.10 0.14 -0.04 4.32 4.30 1obyA1 THR 266 HG23 -0.01 0.01 -0.25 -0.04 1.22 0.92 1obyA1 ILE 267 H -0.03 0.73 0.36 -0.55 8.25 8.77 1obyA1 ILE 267 HA -0.03 0.33 1.13 -0.75 4.18 4.86 1obyA1 ILE 267 HB -0.09 -0.02 0.09 -0.04 1.89 1.83 1obyA1 ILE 267 HG12 -0.00 0.03 -0.15 -0.04 1.49 1.33 1obyA1 ILE 267 HG13 0.01 -0.03 -0.35 -0.04 1.21 0.81 1obyA1 ILE 267 HG23 -0.12 0.01 -0.10 -0.04 0.93 0.68 1obyA1 ILE 267 HD13 0.06 -0.01 -0.12 -0.04 0.88 0.78 1obyA1 THR 268 H -0.04 0.43 0.35 -0.55 8.28 8.47 1obyA1 THR 268 HA -0.04 0.36 1.18 -0.75 4.39 5.13 1obyA1 THR 268 HB -0.02 -0.18 0.17 -0.04 4.32 4.24 1obyA1 THR 268 HG23 -0.02 0.05 -0.12 -0.04 1.22 1.09 1obyA1 ILE 269 H -0.04 0.62 0.37 -0.55 8.25 8.66 1obyA1 ILE 269 HA -0.02 0.20 1.00 -0.75 4.18 4.60 1obyA1 ILE 269 HB 0.01 0.06 0.01 -0.04 1.89 1.93 1obyA1 ILE 269 HG12 -0.10 0.04 -0.02 -0.04 1.49 1.37 1obyA1 ILE 269 HG13 -0.04 -0.08 -0.09 -0.04 1.21 0.95 1obyA1 ILE 269 HG23 -0.14 -0.02 -0.27 -0.04 0.93 0.46 1obyA1 ILE 269 HD13 -0.37 0.01 -0.04 -0.04 0.88 0.45 1obyA1 MET 270 H 0.05 0.60 0.17 -0.55 8.47 8.74 1obyA1 MET 270 HA 0.07 0.22 0.51 -0.75 4.52 4.57 1obyA1 MET 270 HB2 0.00 0.04 0.10 -0.04 2.15 2.25 1obyA1 MET 270 HB3 0.01 0.06 -0.06 -0.04 2.03 1.99 1obyA1 MET 270 HG2 0.00 0.03 -0.08 -0.04 2.63 2.54 1obyA1 MET 270 HG3 -0.00 -0.10 0.13 -0.04 2.56 2.54 1obyA1 MET 270 HE3 -0.02 0.00 0.04 -0.04 2.10 2.08