============================================================================= 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 6 0.900 4.093 -26.528 0.334 -99.200 -91.000 HIS 12 0.900 12.715 -15.817 5.195 -99.200 -91.000 PHE 15 1.000 8.603 -21.122 12.299 -99.200 -91.000 PHE 17 1.000 13.523 -20.494 15.570 -99.200 -91.000 HIS 40 0.900 0.871 -24.577 20.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1obyB1 ARG 197 HA -0.06 0.12 0.32 -0.75 4.34 3.96 1obyB1 ARG 197 HB2 -0.04 -0.01 0.12 -0.04 1.90 1.94 1obyB1 ARG 197 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.72 1obyB1 ARG 197 HG2 -0.03 -0.00 0.06 -0.04 1.67 1.66 1obyB1 ARG 197 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.60 1obyB1 ARG 197 HD2 -0.02 -0.06 0.03 -0.04 3.22 3.12 1obyB1 ARG 197 HD3 -0.03 0.19 0.17 -0.04 3.22 3.50 1obyB1 THR 198 H -0.04 0.19 0.14 -0.55 8.28 8.02 1obyB1 THR 198 HA -0.05 0.20 1.10 -0.75 4.39 4.88 1obyB1 THR 198 HB -0.03 -0.00 0.12 -0.04 4.32 4.36 1obyB1 THR 198 HG23 -0.03 -0.03 -0.26 -0.04 1.22 0.86 1obyB1 ILE 199 H -0.06 0.82 0.36 -0.55 8.25 8.82 1obyB1 ILE 199 HA -0.04 0.19 0.86 -0.75 4.18 4.43 1obyB1 ILE 199 HB -0.08 -0.08 0.11 -0.04 1.89 1.80 1obyB1 ILE 199 HG12 -0.08 0.07 -0.31 -0.04 1.49 1.13 1obyB1 ILE 199 HG13 -0.07 0.11 -0.46 -0.04 1.21 0.75 1obyB1 ILE 199 HG23 -0.05 0.02 -0.29 -0.04 0.93 0.57 1obyB1 ILE 199 HD13 -0.11 0.00 -0.16 -0.04 0.88 0.57 1obyB1 THR 200 H -0.02 0.25 0.17 -0.55 8.28 8.13 1obyB1 THR 200 HA -0.07 0.14 0.92 -0.75 4.39 4.62 1obyB1 THR 200 HB -0.01 0.03 0.13 -0.04 4.32 4.42 1obyB1 THR 200 HG23 -0.10 -0.01 -0.15 -0.04 1.22 0.92 1obyB1 MET 201 H -0.12 0.61 0.35 -0.55 8.47 8.76 1obyB1 MET 201 HA 0.03 0.17 0.79 -0.75 4.52 4.76 1obyB1 MET 201 HB2 0.01 0.05 0.02 -0.04 2.15 2.19 1obyB1 MET 201 HB3 0.05 -0.07 -0.01 -0.04 2.03 1.96 1obyB1 MET 201 HG2 0.04 0.12 -0.39 -0.04 2.63 2.36 1obyB1 MET 201 HG3 -0.01 -0.01 -0.65 -0.04 2.56 1.85 1obyB1 MET 201 HE3 -0.02 0.03 -0.14 -0.04 2.10 1.93 1obyB1 HIS 202 H 0.15 0.17 0.19 -0.55 8.41 8.37 1obyB1 HIS 202 HA 0.02 0.34 0.87 -0.75 4.63 5.11 1obyB1 HIS 202 HB2 0.02 -0.05 0.07 -0.04 3.26 3.25 1obyB1 HIS 202 HB3 0.01 0.08 0.00 -0.04 3.20 3.25 1obyB1 HIS 202 HD2 0.01 -0.02 -0.08 -0.04 6.97 6.83 1obyB1 HIS 202 HE1 0.00 0.03 -0.16 -0.04 7.75 7.58 1obyB1 LYS 203 H 0.06 0.56 0.20 -0.55 8.42 8.69 1obyB1 LYS 203 HA 0.05 -0.02 0.09 -0.75 4.32 3.68 1obyB1 LYS 203 HB2 0.02 -0.03 0.09 -0.04 1.87 1.91 1obyB1 LYS 203 HB3 -0.01 -0.09 -0.09 -0.04 1.79 1.55 1obyB1 LYS 203 HG2 0.01 -0.16 -0.32 -0.04 1.46 0.95 1obyB1 LYS 203 HG3 0.01 0.13 -0.08 -0.04 1.46 1.48 1obyB1 LYS 203 HD2 -0.01 0.01 -0.21 -0.04 1.69 1.43 1obyB1 LYS 203 HD3 -0.05 -0.07 -0.07 -0.04 1.68 1.45 1obyB1 LYS 203 HE2 -0.02 -0.10 -0.05 -0.04 2.99 2.78 1obyB1 LYS 203 HE3 -0.00 -0.08 -0.12 -0.04 2.99 2.75 1obyB1 ASP 204 H 0.06 0.64 0.34 -0.55 8.40 8.89 1obyB1 ASP 204 HA 0.04 0.24 0.88 -0.75 4.63 5.04 1obyB1 ASP 204 HB2 0.04 -0.04 0.26 -0.04 2.71 2.92 1obyB1 ASP 204 HB3 0.06 0.10 0.24 -0.04 2.70 3.05 1obyB1 SER 205 H 0.02 0.18 0.17 -0.55 8.46 8.28 1obyB1 SER 205 HA 0.00 0.16 0.35 -0.75 4.49 4.25 1obyB1 SER 205 HB2 0.01 0.05 0.15 -0.04 3.95 4.11 1obyB1 SER 205 HB3 0.01 0.02 0.15 -0.04 3.93 4.06 1obyB1 THR 206 H 0.02 -0.06 -0.44 -0.55 8.28 7.26 1obyB1 THR 206 HA -0.01 0.26 0.82 -0.75 4.39 4.71 1obyB1 THR 206 HB 0.10 0.06 0.12 -0.04 4.32 4.55 1obyB1 THR 206 HG23 0.06 -0.00 -0.06 -0.04 1.22 1.18 1obyB1 GLY 207 H -0.06 0.55 -0.24 -0.55 8.43 8.13 1obyB1 GLY 207 HA2 -0.10 0.10 0.25 -0.51 4.01 3.75 1obyB1 GLY 207 HA3 -0.23 0.15 0.45 -0.51 4.01 3.87 1obyB1 HIS 208 H -0.04 -0.03 -0.06 -0.55 8.41 7.74 1obyB1 HIS 208 HA -0.02 0.31 1.00 -0.75 4.63 5.17 1obyB1 HIS 208 HB2 -0.00 -0.05 -0.02 -0.04 3.26 3.15 1obyB1 HIS 208 HB3 -0.03 -0.16 0.04 -0.04 3.20 3.01 1obyB1 HIS 208 HD2 -0.05 0.01 -0.02 -0.04 6.97 6.87 1obyB1 HIS 208 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 1obyB1 VAL 209 H 0.10 0.16 0.16 -0.55 8.24 8.11 1obyB1 VAL 209 HA 0.10 0.28 0.89 -0.75 4.13 4.65 1obyB1 VAL 209 HB 0.14 -0.05 -0.03 -0.04 2.12 2.14 1obyB1 VAL 209 HG13 0.06 0.06 -0.37 -0.04 0.97 0.68 1obyB1 VAL 209 HG23 0.25 0.02 -0.08 -0.04 0.95 1.09 1obyB1 GLY 210 H 0.05 0.04 0.12 -0.55 8.43 8.09 1obyB1 GLY 210 HA2 0.04 0.09 0.20 -0.51 4.01 3.83 1obyB1 GLY 210 HA3 0.10 0.11 0.81 -0.51 4.01 4.52 1obyB1 PHE 211 H -0.15 0.12 0.18 -0.55 8.34 7.93 1obyB1 PHE 211 HA 0.04 0.15 0.70 -0.75 4.62 4.75 1obyB1 PHE 211 HB2 0.07 0.19 0.15 -0.04 3.15 3.51 1obyB1 PHE 211 HB3 0.04 0.00 -0.18 -0.04 3.06 2.89 1obyB1 PHE 211 HD2 0.10 -0.02 -0.37 -0.04 7.28 6.96 1obyB1 PHE 211 HE2 -0.07 0.00 -0.19 -0.04 7.38 7.09 1obyB1 PHE 211 HZ -0.14 0.04 -0.14 -0.04 7.32 7.05 1obyB1 ILE 212 H 0.22 0.63 0.28 -0.55 8.25 8.83 1obyB1 ILE 212 HA 0.00 0.19 0.94 -0.75 4.18 4.55 1obyB1 ILE 212 HB 0.06 -0.07 0.06 -0.04 1.89 1.90 1obyB1 ILE 212 HG12 -0.05 0.07 -0.14 -0.04 1.49 1.33 1obyB1 ILE 212 HG13 0.02 -0.08 -0.28 -0.04 1.21 0.83 1obyB1 ILE 212 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.82 1obyB1 ILE 212 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.74 1obyB1 PHE 213 H -0.08 0.26 0.19 -0.55 8.34 8.15 1obyB1 PHE 213 HA 0.11 0.17 0.93 -0.75 4.62 5.08 1obyB1 PHE 213 HB2 0.14 0.05 -0.24 -0.04 3.15 3.06 1obyB1 PHE 213 HB3 0.36 -0.00 -0.31 -0.04 3.06 3.06 1obyB1 PHE 213 HD2 0.04 -0.09 -0.21 -0.04 7.28 6.97 1obyB1 PHE 213 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 1obyB1 PHE 213 HZ 0.02 0.03 -0.09 -0.04 7.32 7.24 1obyB1 LYS 214 H 0.22 0.71 0.26 -0.55 8.42 9.05 1obyB1 LYS 214 HA -0.06 0.03 0.57 -0.75 4.32 4.11 1obyB1 LYS 214 HB2 -0.05 0.11 -0.08 -0.04 1.87 1.81 1obyB1 LYS 214 HB3 0.02 0.04 -0.05 -0.04 1.79 1.77 1obyB1 LYS 214 HG2 0.01 0.02 -0.15 -0.04 1.46 1.30 1obyB1 LYS 214 HG3 -0.03 -0.07 0.10 -0.04 1.46 1.43 1obyB1 LYS 214 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 1obyB1 LYS 214 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.61 1obyB1 LYS 214 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1obyB1 LYS 214 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1obyB1 ASN 215 H 0.06 0.13 0.17 -0.55 8.53 8.35 1obyB1 ASN 215 HA 0.07 0.02 0.37 -0.75 4.76 4.46 1obyB1 ASN 215 HB2 0.03 -0.03 -0.08 -0.04 2.88 2.76 1obyB1 ASN 215 HB3 0.05 0.16 0.17 -0.04 2.79 3.12 1obyB1 ASN 215 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 1obyB1 ASN 215 HD22 0.02 0.03 0.04 -0.04 7.74 7.79 1obyB1 GLY 216 H 0.25 -0.04 -0.29 -0.55 8.43 7.81 1obyB1 GLY 216 HA2 0.13 0.00 0.21 -0.51 4.01 3.85 1obyB1 GLY 216 HA3 0.08 0.13 0.32 -0.51 4.01 4.03 1obyB1 LYS 217 H 0.17 0.30 -0.45 -0.55 8.42 7.89 1obyB1 LYS 217 HA 0.06 0.17 0.91 -0.75 4.32 4.70 1obyB1 LYS 217 HB2 0.04 0.02 -0.18 -0.04 1.87 1.71 1obyB1 LYS 217 HB3 0.07 0.10 -0.01 -0.04 1.79 1.91 1obyB1 LYS 217 HG2 0.05 -0.03 -0.33 -0.04 1.46 1.10 1obyB1 LYS 217 HG3 0.04 0.11 -0.23 -0.04 1.46 1.34 1obyB1 LYS 217 HD2 -0.02 -0.01 -0.18 -0.04 1.69 1.45 1obyB1 LYS 217 HD3 -0.01 -0.01 -0.33 -0.04 1.68 1.30 1obyB1 LYS 217 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.87 1obyB1 LYS 217 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 1obyB1 ILE 218 H 0.05 0.70 0.27 -0.55 8.25 8.72 1obyB1 ILE 218 HA 0.25 0.06 0.66 -0.75 4.18 4.40 1obyB1 ILE 218 HB 0.01 0.08 0.19 -0.04 1.89 2.14 1obyB1 ILE 218 HG12 -0.51 -0.05 -0.11 -0.04 1.49 0.78 1obyB1 ILE 218 HG13 -0.08 -0.09 -0.08 -0.04 1.21 0.91 1obyB1 ILE 218 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.73 1obyB1 ILE 218 HD13 -0.26 0.03 -0.11 -0.04 0.88 0.50 1obyB1 THR 219 H 0.19 0.65 0.46 -0.55 8.28 9.03 1obyB1 THR 219 HA 0.06 0.16 1.09 -0.75 4.39 4.95 1obyB1 THR 219 HB 0.04 -0.00 0.06 -0.04 4.32 4.38 1obyB1 THR 219 HG23 0.06 0.04 -0.12 -0.04 1.22 1.16 1obyB1 SER 220 H 0.14 0.36 0.28 -0.55 8.46 8.70 1obyB1 SER 220 HA 0.06 0.18 0.76 -0.75 4.49 4.73 1obyB1 SER 220 HB2 0.06 -0.14 -0.05 -0.04 3.95 3.78 1obyB1 SER 220 HB3 0.05 0.08 -0.05 -0.04 3.93 3.97 1obyB1 ILE 221 H 0.06 0.24 0.13 -0.55 8.25 8.14 1obyB1 ILE 221 HA 0.13 0.18 0.92 -0.75 4.18 4.66 1obyB1 ILE 221 HB 0.05 -0.02 0.01 -0.04 1.89 1.88 1obyB1 ILE 221 HG12 0.06 -0.16 -0.28 -0.04 1.49 1.07 1obyB1 ILE 221 HG13 0.03 0.21 -0.14 -0.04 1.21 1.28 1obyB1 ILE 221 HG23 0.06 0.03 -0.23 -0.04 0.93 0.76 1obyB1 ILE 221 HD13 0.05 0.00 -0.38 -0.04 0.88 0.52 1obyB1 VAL 222 H 0.09 0.67 0.18 -0.55 8.24 8.63 1obyB1 VAL 222 HA 0.03 0.06 0.57 -0.75 4.13 4.04 1obyB1 VAL 222 HB 0.04 -0.07 0.11 -0.04 2.12 2.16 1obyB1 VAL 222 HG13 0.01 0.08 -0.15 -0.04 0.97 0.87 1obyB1 VAL 222 HG23 0.00 -0.01 -0.25 -0.04 0.95 0.65 1obyB1 LYS 223 H 0.02 0.13 0.16 -0.55 8.42 8.18 1obyB1 LYS 223 HA 0.02 0.02 0.52 -0.75 4.32 4.13 1obyB1 LYS 223 HB2 0.01 -0.01 0.13 -0.04 1.87 1.97 1obyB1 LYS 223 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 1obyB1 LYS 223 HG2 0.02 0.02 0.08 -0.04 1.46 1.53 1obyB1 LYS 223 HG3 0.02 0.01 0.10 -0.04 1.46 1.55 1obyB1 LYS 223 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1obyB1 LYS 223 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 1obyB1 LYS 223 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 1obyB1 LYS 223 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1obyB1 ASP 224 H 0.02 0.14 0.19 -0.55 8.40 8.20 1obyB1 ASP 224 HA 0.02 0.05 0.32 -0.75 4.63 4.26 1obyB1 ASP 224 HB2 0.02 0.15 -0.25 -0.04 2.71 2.59 1obyB1 ASP 224 HB3 0.02 0.01 0.14 -0.04 2.70 2.83 1obyB1 SER 225 H 0.04 0.08 -0.02 -0.55 8.46 8.02 1obyB1 SER 225 HA 0.05 0.24 0.91 -0.75 4.49 4.93 1obyB1 SER 225 HB2 0.07 0.01 0.07 -0.04 3.95 4.06 1obyB1 SER 225 HB3 0.05 0.10 -0.16 -0.04 3.93 3.88 1obyB1 SER 226 H 0.07 0.24 0.24 -0.55 8.46 8.47 1obyB1 SER 226 HA 0.07 0.09 0.57 -0.75 4.49 4.46 1obyB1 SER 226 HB2 0.10 0.20 0.29 -0.04 3.95 4.49 1obyB1 SER 226 HB3 0.09 0.04 0.24 -0.04 3.93 4.26 1obyB1 ALA 227 H 0.10 0.56 0.10 -0.55 8.40 8.61 1obyB1 ALA 227 HA 0.05 0.07 0.39 -0.75 4.34 4.10 1obyB1 ALA 227 HB3 0.14 0.01 -0.10 -0.04 1.41 1.43 1obyB1 ALA 228 H 0.06 0.08 -0.21 -0.55 8.40 7.78 1obyB1 ALA 228 HA 0.03 0.11 0.45 -0.75 4.34 4.18 1obyB1 ALA 228 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 1obyB1 ARG 229 H 0.04 0.53 -0.05 -0.55 8.46 8.42 1obyB1 ARG 229 HA 0.02 0.02 0.37 -0.75 4.34 3.99 1obyB1 ARG 229 HB2 0.04 0.05 0.14 -0.04 1.90 2.09 1obyB1 ARG 229 HB3 0.03 -0.01 0.03 -0.04 1.80 1.81 1obyB1 ARG 229 HG2 0.02 -0.04 0.02 -0.04 1.67 1.63 1obyB1 ARG 229 HG3 0.03 0.09 -0.00 -0.04 1.67 1.75 1obyB1 ARG 229 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 1obyB1 ARG 229 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 1obyB1 ASN 230 H 0.03 0.24 -0.42 -0.55 8.53 7.83 1obyB1 ASN 230 HA 0.01 0.17 0.83 -0.75 4.76 5.02 1obyB1 ASN 230 HB2 0.02 0.02 0.08 -0.04 2.88 2.96 1obyB1 ASN 230 HB3 0.01 -0.07 0.13 -0.04 2.79 2.82 1obyB1 ASN 230 HD21 0.10 -0.13 0.06 -0.04 7.03 7.03 1obyB1 ASN 230 HD22 0.07 0.40 0.20 -0.04 7.74 8.37 1obyB1 GLY 231 H 0.00 0.29 -0.21 -0.55 8.43 7.96 1obyB1 GLY 231 HA2 -0.01 0.03 0.24 -0.51 4.01 3.76 1obyB1 GLY 231 HA3 -0.02 0.06 0.37 -0.51 4.01 3.91 1obyB1 LEU 232 H -0.02 0.32 0.00 -0.55 8.37 8.13 1obyB1 LEU 232 HA -0.11 0.07 0.44 -0.75 4.35 4.00 1obyB1 LEU 232 HB2 -0.08 -0.01 0.01 -0.04 1.64 1.52 1obyB1 LEU 232 HB3 -0.05 -0.08 -0.08 -0.04 1.64 1.39 1obyB1 LEU 232 HG -0.22 0.07 -0.19 -0.04 1.64 1.25 1obyB1 LEU 232 HD13 -0.24 0.01 -0.07 -0.04 0.93 0.59 1obyB1 LEU 232 HD23 -0.58 -0.03 -0.17 -0.04 0.89 0.06 1obyB1 LEU 233 H -0.14 0.14 0.08 -0.55 8.37 7.91 1obyB1 LEU 233 HA -0.00 0.13 0.73 -0.75 4.35 4.46 1obyB1 LEU 233 HB2 -0.36 -0.06 0.01 -0.04 1.64 1.19 1obyB1 LEU 233 HB3 0.05 0.07 -0.08 -0.04 1.64 1.64 1obyB1 LEU 233 HG -0.17 0.14 -0.03 -0.04 1.64 1.55 1obyB1 LEU 233 HD13 -0.32 -0.01 -0.04 -0.04 0.93 0.52 1obyB1 LEU 233 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.66 1obyB1 THR 234 H 0.06 0.11 0.01 -0.55 8.28 7.91 1obyB1 THR 234 HA 0.07 0.04 0.38 -0.75 4.39 4.13 1obyB1 THR 234 HB 0.05 0.05 -0.16 -0.04 4.32 4.22 1obyB1 THR 234 HG23 0.05 -0.02 -0.18 -0.04 1.22 1.03 1obyB1 GLU 235 H 0.05 0.60 0.23 -0.55 8.60 8.93 1obyB1 GLU 235 HA -0.02 0.03 0.32 -0.75 4.29 3.87 1obyB1 GLU 235 HB2 -0.07 0.11 -0.22 -0.04 2.09 1.87 1obyB1 GLU 235 HB3 -0.10 -0.03 0.20 -0.04 1.99 2.02 1obyB1 GLU 235 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.24 1obyB1 GLU 235 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1obyB1 HIS 236 H 0.09 0.15 -0.11 -0.55 8.41 8.00 1obyB1 HIS 236 HA -0.01 0.21 0.87 -0.75 4.63 4.95 1obyB1 HIS 236 HB2 -0.05 0.05 -0.02 -0.04 3.26 3.20 1obyB1 HIS 236 HB3 -0.04 -0.03 0.03 -0.04 3.20 3.12 1obyB1 HIS 236 HD2 -0.02 -0.29 0.01 -0.04 6.97 6.63 1obyB1 HIS 236 HE1 -0.01 -0.05 -0.10 -0.04 7.75 7.55 1obyB1 ASN 237 H 0.05 0.47 0.18 -0.55 8.53 8.68 1obyB1 ASN 237 HA 0.02 0.09 0.75 -0.75 4.76 4.87 1obyB1 ASN 237 HB2 0.02 -0.01 0.12 -0.04 2.88 2.96 1obyB1 ASN 237 HB3 0.01 0.05 -0.04 -0.04 2.79 2.77 1obyB1 ASN 237 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 1obyB1 ASN 237 HD22 0.03 0.13 -0.18 -0.04 7.74 7.68 1obyB1 ILE 238 H -0.02 0.61 0.35 -0.55 8.25 8.64 1obyB1 ILE 238 HA -0.07 0.13 0.70 -0.75 4.18 4.19 1obyB1 ILE 238 HB -0.08 0.04 0.14 -0.04 1.89 1.94 1obyB1 ILE 238 HG12 -0.20 0.02 -0.11 -0.04 1.49 1.16 1obyB1 ILE 238 HG13 -0.08 -0.01 -0.05 -0.04 1.21 1.03 1obyB1 ILE 238 HG23 -0.12 -0.01 -0.22 -0.04 0.93 0.54 1obyB1 ILE 238 HD13 -0.25 -0.03 -0.23 -0.04 0.88 0.32 1obyB1 CYS 239 H -0.05 0.68 0.38 -0.55 8.50 8.97 1obyB1 CYS 239 HA -0.02 0.09 0.74 -0.75 4.58 4.64 1obyB1 CYS 239 HB2 -0.03 0.03 -0.04 -0.04 2.97 2.89 1obyB1 CYS 239 HB3 -0.01 -0.05 -0.02 -0.04 2.97 2.84 1obyB1 GLU 240 H -0.04 0.37 0.31 -0.55 8.60 8.69 1obyB1 GLU 240 HA -0.03 0.35 0.95 -0.75 4.29 4.82 1obyB1 GLU 240 HB2 -0.03 -0.10 -0.02 -0.04 2.09 1.90 1obyB1 GLU 240 HB3 -0.02 -0.04 -0.24 -0.04 1.99 1.65 1obyB1 GLU 240 HG2 -0.02 0.11 -0.33 -0.04 2.34 2.06 1obyB1 GLU 240 HG3 -0.02 -0.04 -0.27 -0.04 2.34 1.97 1obyB1 ILE 241 H -0.02 0.68 0.19 -0.55 8.25 8.55 1obyB1 ILE 241 HA -0.03 0.30 0.85 -0.75 4.18 4.54 1obyB1 ILE 241 HB -0.02 0.02 0.08 -0.04 1.89 1.92 1obyB1 ILE 241 HG12 -0.04 0.04 -0.02 -0.04 1.49 1.43 1obyB1 ILE 241 HG13 -0.05 -0.11 -0.56 -0.04 1.21 0.44 1obyB1 ILE 241 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.73 1obyB1 ILE 241 HD13 -0.05 -0.00 -0.10 -0.04 0.88 0.68 1obyB1 ASN 242 H -0.02 0.68 0.26 -0.55 8.53 8.90 1obyB1 ASN 242 HA -0.02 -0.01 0.35 -0.75 4.76 4.33 1obyB1 ASN 242 HB2 -0.01 0.12 -0.04 -0.04 2.88 2.90 1obyB1 ASN 242 HB3 -0.01 0.02 0.25 -0.04 2.79 3.00 1obyB1 ASN 242 HD21 -0.02 0.21 0.14 -0.04 7.03 7.32 1obyB1 ASN 242 HD22 -0.01 0.01 0.07 -0.04 7.74 7.76 1obyB1 GLY 243 H -0.02 0.06 -0.28 -0.55 8.43 7.64 1obyB1 GLY 243 HA2 -0.02 -0.02 0.19 -0.51 4.01 3.65 1obyB1 GLY 243 HA3 -0.01 0.10 0.33 -0.51 4.01 3.91 1obyB1 GLN 244 H -0.01 0.50 -0.62 -0.55 8.47 7.79 1obyB1 GLN 244 HA -0.01 0.09 0.78 -0.75 4.36 4.46 1obyB1 GLN 244 HB2 -0.01 0.03 0.05 -0.04 2.15 2.18 1obyB1 GLN 244 HB3 -0.01 0.15 0.13 -0.04 2.02 2.25 1obyB1 GLN 244 HG2 -0.01 0.08 -0.34 -0.04 2.40 2.10 1obyB1 GLN 244 HG3 -0.00 -0.03 0.01 -0.04 2.39 2.33 1obyB1 GLN 244 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1obyB1 GLN 244 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 1obyB1 ASN 245 H -0.01 0.15 0.15 -0.55 8.53 8.27 1obyB1 ASN 245 HA -0.01 0.17 0.73 -0.75 4.76 4.89 1obyB1 ASN 245 HB2 -0.01 0.01 0.14 -0.04 2.88 2.97 1obyB1 ASN 245 HB3 -0.01 -0.01 0.18 -0.04 2.79 2.92 1obyB1 ASN 245 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.00 1obyB1 ASN 245 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1obyB1 VAL 246 H -0.02 0.70 0.31 -0.55 8.24 8.68 1obyB1 VAL 246 HA -0.01 0.19 0.81 -0.75 4.13 4.37 1obyB1 VAL 246 HB -0.02 -0.10 0.07 -0.04 2.12 2.03 1obyB1 VAL 246 HG13 -0.02 0.04 -0.23 -0.04 0.97 0.72 1obyB1 VAL 246 HG23 -0.04 0.02 -0.40 -0.04 0.95 0.49 1obyB1 ILE 247 H -0.01 0.10 0.12 -0.55 8.25 7.91 1obyB1 ILE 247 HA -0.00 0.12 0.46 -0.75 4.18 4.01 1obyB1 ILE 247 HB -0.00 -0.02 0.12 -0.04 1.89 1.95 1obyB1 ILE 247 HG12 -0.00 0.06 0.05 -0.04 1.49 1.55 1obyB1 ILE 247 HG13 -0.01 0.04 0.24 -0.04 1.21 1.44 1obyB1 ILE 247 HG23 0.00 0.00 -0.06 -0.04 0.93 0.84 1obyB1 ILE 247 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 1obyB1 GLY 248 H 0.01 0.15 0.19 -0.55 8.43 8.23 1obyB1 GLY 248 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1obyB1 GLY 248 HA3 0.01 0.13 0.56 -0.51 4.01 4.19 1obyB1 LEU 249 H 0.01 0.45 -0.41 -0.55 8.37 7.88 1obyB1 LEU 249 HA 0.02 0.06 0.50 -0.75 4.35 4.17 1obyB1 LEU 249 HB2 0.02 0.07 0.01 -0.04 1.64 1.70 1obyB1 LEU 249 HB3 0.03 -0.12 0.02 -0.04 1.64 1.53 1obyB1 LEU 249 HG 0.01 0.09 -0.16 -0.04 1.64 1.53 1obyB1 LEU 249 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 1obyB1 LEU 249 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1obyB1 LYS 250 H 0.03 0.10 0.18 -0.55 8.42 8.17 1obyB1 LYS 250 HA 0.05 0.17 0.48 -0.75 4.32 4.27 1obyB1 LYS 250 HB2 0.04 -0.11 0.15 -0.04 1.87 1.91 1obyB1 LYS 250 HB3 0.03 0.15 0.14 -0.04 1.79 2.06 1obyB1 LYS 250 HG2 0.03 0.07 0.15 -0.04 1.46 1.67 1obyB1 LYS 250 HG3 0.04 -0.27 -0.01 -0.04 1.46 1.18 1obyB1 LYS 250 HD2 0.02 0.06 0.02 -0.04 1.69 1.75 1obyB1 LYS 250 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1obyB1 LYS 250 HE2 0.02 0.01 0.05 -0.04 2.99 3.02 1obyB1 LYS 250 HE3 0.02 0.04 0.06 -0.04 2.99 3.07 1obyB1 ASP 251 H 0.08 0.18 0.20 -0.55 8.40 8.31 1obyB1 ASP 251 HA 0.30 0.11 0.35 -0.75 4.63 4.64 1obyB1 ASP 251 HB2 0.05 0.02 0.20 -0.04 2.71 2.94 1obyB1 ASP 251 HB3 0.03 0.10 0.02 -0.04 2.70 2.81 1obyB1 SER 252 H 0.06 0.11 -0.10 -0.55 8.46 7.98 1obyB1 SER 252 HA 0.06 0.11 0.44 -0.75 4.49 4.35 1obyB1 SER 252 HB2 0.03 0.09 0.03 -0.04 3.95 4.06 1obyB1 SER 252 HB3 0.02 0.02 0.09 -0.04 3.93 4.02 1obyB1 GLN 253 H 0.06 0.14 -0.36 -0.55 8.47 7.77 1obyB1 GLN 253 HA 0.04 0.13 0.62 -0.75 4.36 4.39 1obyB1 GLN 253 HB2 0.04 0.06 0.11 -0.04 2.15 2.31 1obyB1 GLN 253 HB3 0.03 0.07 -0.02 -0.04 2.02 2.06 1obyB1 GLN 253 HG2 0.02 0.07 0.02 -0.04 2.40 2.47 1obyB1 GLN 253 HG3 0.03 -0.09 -0.03 -0.04 2.39 2.26 1obyB1 GLN 253 HE21 0.01 0.04 0.02 -0.04 6.97 7.00 1obyB1 GLN 253 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 1obyB1 ILE 254 H 0.09 0.44 -0.08 -0.55 8.25 8.15 1obyB1 ILE 254 HA 0.01 0.08 0.46 -0.75 4.18 3.97 1obyB1 ILE 254 HB 0.16 0.04 0.11 -0.04 1.89 2.16 1obyB1 ILE 254 HG12 -0.03 0.02 -0.04 -0.04 1.49 1.40 1obyB1 ILE 254 HG13 0.04 0.03 -0.11 -0.04 1.21 1.13 1obyB1 ILE 254 HG23 -0.36 -0.01 -0.16 -0.04 0.93 0.36 1obyB1 ILE 254 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 1obyB1 ALA 255 H 0.21 0.57 -0.15 -0.55 8.40 8.48 1obyB1 ALA 255 HA 0.22 0.02 0.35 -0.75 4.34 4.18 1obyB1 ALA 255 HB3 0.15 0.01 0.07 -0.04 1.41 1.60 1obyB1 ASP 256 H 0.07 0.29 -0.41 -0.55 8.40 7.80 1obyB1 ASP 256 HA 0.03 0.04 0.47 -0.75 4.63 4.42 1obyB1 ASP 256 HB2 0.03 0.05 0.27 -0.04 2.71 3.02 1obyB1 ASP 256 HB3 0.02 -0.00 -0.01 -0.04 2.70 2.67 1obyB1 ILE 257 H 0.03 0.55 -0.14 -0.55 8.25 8.14 1obyB1 ILE 257 HA 0.01 0.03 0.37 -0.75 4.18 3.84 1obyB1 ILE 257 HB 0.01 0.09 0.17 -0.04 1.89 2.12 1obyB1 ILE 257 HG12 0.01 -0.02 0.01 -0.04 1.49 1.44 1obyB1 ILE 257 HG13 0.01 0.03 0.05 -0.04 1.21 1.26 1obyB1 ILE 257 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1obyB1 ILE 257 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 1obyB1 LEU 258 H 0.03 0.40 -0.31 -0.55 8.37 7.94 1obyB1 LEU 258 HA 0.02 0.02 0.28 -0.75 4.35 3.92 1obyB1 LEU 258 HB2 0.05 0.06 0.13 -0.04 1.64 1.84 1obyB1 LEU 258 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.57 1obyB1 LEU 258 HG 0.01 0.06 -0.01 -0.04 1.64 1.65 1obyB1 LEU 258 HD13 -0.04 -0.04 -0.15 -0.04 0.93 0.66 1obyB1 LEU 258 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.85 1obyB1 SER 259 H 0.03 0.46 -0.06 -0.55 8.46 8.34 1obyB1 SER 259 HA -0.01 0.06 0.48 -0.75 4.49 4.27 1obyB1 SER 259 HB2 0.02 -0.09 0.13 -0.04 3.95 3.97 1obyB1 SER 259 HB3 0.02 0.11 0.23 -0.04 3.93 4.25 1obyB1 THR 260 H 0.01 0.35 -0.29 -0.55 8.28 7.80 1obyB1 THR 260 HA -0.00 0.07 0.52 -0.75 4.39 4.23 1obyB1 THR 260 HB 0.00 -0.09 0.07 -0.04 4.32 4.26 1obyB1 THR 260 HG23 0.01 -0.01 0.00 -0.04 1.22 1.18 1obyB1 SER 261 H 0.00 0.30 -0.22 -0.55 8.46 8.00 1obyB1 SER 261 HA -0.00 -0.11 0.55 -0.75 4.49 4.16 1obyB1 SER 261 HB2 0.00 -0.01 0.15 -0.04 3.95 4.04 1obyB1 SER 261 HB3 -0.00 0.24 0.08 -0.04 3.93 4.21 1obyB1 GLY 262 H -0.01 -0.00 0.15 -0.55 8.43 8.03 1obyB1 GLY 262 HA2 -0.00 0.14 0.50 -0.51 4.01 4.14 1obyB1 GLY 262 HA3 -0.00 -0.09 0.39 -0.51 4.01 3.80 1obyB1 THR 263 H 0.01 0.07 0.14 -0.55 8.28 7.95 1obyB1 THR 263 HA 0.01 0.10 0.30 -0.75 4.39 4.05 1obyB1 THR 263 HB 0.05 -0.04 0.12 -0.04 4.32 4.40 1obyB1 THR 263 HG23 0.08 -0.00 0.00 -0.04 1.22 1.26 1obyB1 VAL 264 H -0.01 0.03 -0.11 -0.55 8.24 7.59 1obyB1 VAL 264 HA -0.24 0.27 0.85 -0.75 4.13 4.25 1obyB1 VAL 264 HB -0.05 -0.05 0.09 -0.04 2.12 2.08 1obyB1 VAL 264 HG13 -0.19 0.00 -0.12 -0.04 0.97 0.63 1obyB1 VAL 264 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 1obyB1 VAL 265 H -0.14 0.58 0.23 -0.55 8.24 8.36 1obyB1 VAL 265 HA -0.03 0.11 0.72 -0.75 4.13 4.17 1obyB1 VAL 265 HB 0.00 -0.11 0.03 -0.04 2.12 2.01 1obyB1 VAL 265 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 1obyB1 VAL 265 HG23 0.00 0.05 -0.27 -0.04 0.95 0.69 1obyB1 THR 266 H -0.04 0.14 0.14 -0.55 8.28 7.97 1obyB1 THR 266 HA -0.05 0.39 1.15 -0.75 4.39 5.12 1obyB1 THR 266 HB -0.04 0.07 -0.11 -0.04 4.32 4.20 1obyB1 THR 266 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 1obyB1 ILE 267 H -0.06 0.75 0.34 -0.55 8.25 8.73 1obyB1 ILE 267 HA -0.06 0.30 1.07 -0.75 4.18 4.75 1obyB1 ILE 267 HB -0.13 -0.00 0.07 -0.04 1.89 1.78 1obyB1 ILE 267 HG12 -0.03 0.05 -0.14 -0.04 1.49 1.33 1obyB1 ILE 267 HG13 -0.02 -0.04 -0.43 -0.04 1.21 0.68 1obyB1 ILE 267 HG23 -0.14 0.03 -0.07 -0.04 0.93 0.71 1obyB1 ILE 267 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.67 1obyB1 THR 268 H -0.05 0.43 0.32 -0.55 8.28 8.42 1obyB1 THR 268 HA -0.06 0.42 1.10 -0.75 4.39 5.10 1obyB1 THR 268 HB -0.04 -0.19 0.15 -0.04 4.32 4.20 1obyB1 THR 268 HG23 -0.03 0.03 -0.15 -0.04 1.22 1.02 1obyB1 ILE 269 H -0.07 0.87 0.38 -0.55 8.25 8.88 1obyB1 ILE 269 HA -0.05 0.18 1.07 -0.75 4.18 4.63 1obyB1 ILE 269 HB -0.05 0.00 0.00 -0.04 1.89 1.81 1obyB1 ILE 269 HG12 -0.14 0.15 0.04 -0.04 1.49 1.49 1obyB1 ILE 269 HG13 -0.21 -0.00 -0.21 -0.04 1.21 0.74 1obyB1 ILE 269 HG23 -0.14 -0.03 -0.26 -0.04 0.93 0.46 1obyB1 ILE 269 HD13 -0.27 0.01 -0.01 -0.04 0.88 0.57 1obyB1 MET 270 H 0.04 0.51 0.17 -0.55 8.47 8.64 1obyB1 MET 270 HA 0.05 0.24 0.46 -0.75 4.52 4.51 1obyB1 MET 270 HB2 0.02 0.04 0.08 -0.04 2.15 2.25 1obyB1 MET 270 HB3 0.01 0.02 -0.28 -0.04 2.03 1.74 1obyB1 MET 270 HG2 0.01 -0.00 -0.04 -0.04 2.63 2.56 1obyB1 MET 270 HG3 0.02 -0.02 0.04 -0.04 2.56 2.56 1obyB1 MET 270 HE3 0.02 0.01 0.02 -0.04 2.10 2.11