============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 9 1.000 2.446 -7.176 6.916 -99.200 -91.000 HIS 18 0.900 -5.647 0.916 5.398 -99.200 -91.000 TYR 27 0.840 -3.536 -14.828 14.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2jA9 VAL 212 HA 0.01 0.22 0.34 -0.75 4.13 3.95 1d2jA9 VAL 212 HB -0.01 0.02 -0.01 -0.04 2.12 2.08 1d2jA9 VAL 212 HG13 0.00 -0.07 -0.08 -0.04 0.97 0.79 1d2jA9 VAL 212 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 1d2jA9 ALA 213 H 0.01 0.03 0.04 -0.55 8.40 7.93 1d2jA9 ALA 213 HA -0.02 0.20 0.50 -0.75 4.34 4.27 1d2jA9 ALA 213 HB3 -0.02 -0.00 -0.10 -0.04 1.41 1.25 1d2jA9 THR 214 H 0.00 0.18 0.01 -0.55 8.28 7.92 1d2jA9 THR 214 HA 0.00 0.05 0.29 -0.75 4.39 3.98 1d2jA9 THR 214 HB 0.00 0.17 0.28 -0.04 4.32 4.72 1d2jA9 THR 214 HG23 0.00 -0.00 0.07 -0.04 1.22 1.25 1d2jA9 CYS 215 H 0.01 -0.20 -0.76 -0.55 8.50 7.01 1d2jA9 CYS 215 HA 0.01 0.25 0.80 -0.75 4.58 4.88 1d2jA9 CYS 215 HB2 0.03 0.01 0.01 -0.04 2.97 2.98 1d2jA9 CYS 215 HB3 0.04 -0.07 0.05 -0.04 2.97 2.95 1d2jA9 ARG 216 H 0.05 0.05 0.09 -0.55 8.46 8.11 1d2jA9 ARG 216 HA 0.06 0.32 0.84 -0.75 4.34 4.80 1d2jA9 ARG 216 HB2 0.16 -0.12 -0.09 -0.04 1.90 1.80 1d2jA9 ARG 216 HB3 0.19 0.11 -0.02 -0.04 1.80 2.05 1d2jA9 ARG 216 HG2 0.08 -0.10 -0.16 -0.04 1.67 1.45 1d2jA9 ARG 216 HG3 0.17 0.01 -0.13 -0.04 1.67 1.68 1d2jA9 ARG 216 HD2 0.04 0.15 -0.17 -0.04 3.22 3.21 1d2jA9 ARG 216 HD3 -0.01 -0.02 -0.63 -0.04 3.22 2.53 1d2jA9 PRO 217 HA 0.02 0.10 0.46 -0.51 4.44 4.51 1d2jA9 PRO 217 HB2 0.02 0.06 0.21 -0.04 2.28 2.53 1d2jA9 PRO 217 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1d2jA9 PRO 217 HG2 0.03 0.05 0.00 -0.04 2.03 2.08 1d2jA9 PRO 217 HG3 0.03 0.06 0.06 -0.04 2.03 2.13 1d2jA9 PRO 217 HD2 0.07 0.10 0.09 -0.04 3.68 3.90 1d2jA9 PRO 217 HD3 0.04 0.20 0.18 -0.04 3.65 4.03 1d2jA9 ASP 218 H 0.04 0.04 -0.88 -0.55 8.40 7.05 1d2jA9 ASP 218 HA 0.01 0.14 0.32 -0.75 4.63 4.35 1d2jA9 ASP 218 HB2 0.01 -0.08 -0.72 -0.04 2.71 1.87 1d2jA9 ASP 218 HB3 -0.01 -0.08 0.18 -0.04 2.70 2.74 1d2jA9 GLU 219 H 0.04 0.24 0.03 -0.55 8.60 8.37 1d2jA9 GLU 219 HA 0.06 0.08 0.96 -0.75 4.29 4.63 1d2jA9 GLU 219 HB2 0.20 0.24 0.17 -0.04 2.09 2.66 1d2jA9 GLU 219 HB3 0.16 -0.11 -0.11 -0.04 1.99 1.88 1d2jA9 GLU 219 HG2 0.06 0.08 -0.15 -0.04 2.34 2.29 1d2jA9 GLU 219 HG3 0.11 0.19 0.17 -0.04 2.34 2.77 1d2jA9 PHE 220 H 0.22 0.45 0.37 -0.55 8.34 8.82 1d2jA9 PHE 220 HA 0.01 0.27 0.88 -0.75 4.62 5.03 1d2jA9 PHE 220 HB2 0.01 0.03 -0.08 -0.04 3.15 3.07 1d2jA9 PHE 220 HB3 0.03 -0.03 0.00 -0.04 3.06 3.03 1d2jA9 PHE 220 HD2 0.01 0.03 -0.24 -0.04 7.28 7.04 1d2jA9 PHE 220 HE2 0.01 -0.05 -0.20 -0.04 7.38 7.10 1d2jA9 PHE 220 HZ 0.00 0.06 -0.14 -0.04 7.32 7.20 1d2jA9 GLN 221 H -1.29 0.22 0.01 -0.55 8.47 6.86 1d2jA9 GLN 221 HA -0.06 0.16 0.63 -0.75 4.36 4.34 1d2jA9 GLN 221 HB2 -0.34 0.01 0.11 -0.04 2.15 1.89 1d2jA9 GLN 221 HB3 -0.14 0.04 -0.06 -0.04 2.02 1.82 1d2jA9 GLN 221 HG2 -0.09 0.10 -0.08 -0.04 2.40 2.29 1d2jA9 GLN 221 HG3 -0.07 -0.01 -0.35 -0.04 2.39 1.92 1d2jA9 GLN 221 HE21 -0.02 -0.14 -0.60 -0.04 6.97 6.17 1d2jA9 GLN 221 HE22 -0.04 0.28 -0.35 -0.04 7.69 7.54 1d2jA9 CYS 222 H 0.17 0.78 -0.10 -0.55 8.50 8.80 1d2jA9 CYS 222 HA 0.37 0.05 0.42 -0.75 4.58 4.67 1d2jA9 CYS 222 HB2 0.13 -0.13 0.20 -0.04 2.97 3.13 1d2jA9 CYS 222 HB3 0.16 -0.06 0.03 -0.04 2.97 3.06 1d2jA9 SER 223 H 0.07 0.20 0.18 -0.55 8.46 8.37 1d2jA9 SER 223 HA -0.01 0.10 0.34 -0.75 4.49 4.17 1d2jA9 SER 223 HB2 0.00 0.06 0.10 -0.04 3.95 4.07 1d2jA9 SER 223 HB3 0.02 0.02 0.20 -0.04 3.93 4.13 1d2jA9 ASP 224 H 0.04 -0.01 -0.30 -0.55 8.40 7.58 1d2jA9 ASP 224 HA 0.02 0.26 0.83 -0.75 4.63 4.98 1d2jA9 ASP 224 HB2 0.01 -0.04 -0.04 -0.04 2.71 2.60 1d2jA9 ASP 224 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 1d2jA9 GLY 225 H 0.06 0.06 -0.36 -0.55 8.43 7.65 1d2jA9 GLY 225 HA2 0.05 0.27 0.96 -0.51 4.01 4.78 1d2jA9 GLY 225 HA3 0.08 -0.14 0.39 -0.51 4.01 3.83 1d2jA9 ASN 226 H 0.06 0.40 0.14 -0.55 8.53 8.58 1d2jA9 ASN 226 HA 0.02 0.06 0.30 -0.75 4.76 4.39 1d2jA9 ASN 226 HB2 0.02 -0.04 0.08 -0.04 2.88 2.90 1d2jA9 ASN 226 HB3 0.03 0.06 -0.72 -0.04 2.79 2.12 1d2jA9 ASN 226 HD21 0.06 0.09 -0.20 -0.04 7.03 6.94 1d2jA9 ASN 226 HD22 0.04 0.02 0.04 -0.04 7.74 7.80 1d2jA9 CYS 227 H 0.03 0.13 0.18 -0.55 8.50 8.30 1d2jA9 CYS 227 HA 0.07 0.34 0.64 -0.75 4.58 4.88 1d2jA9 CYS 227 HB2 0.06 -0.13 0.03 -0.04 2.97 2.88 1d2jA9 CYS 227 HB3 0.03 0.06 0.16 -0.04 2.97 3.17 1d2jA9 ILE 228 H 0.17 0.39 0.36 -0.55 8.25 8.62 1d2jA9 ILE 228 HA 0.10 0.17 0.67 -0.75 4.18 4.37 1d2jA9 ILE 228 HB 0.09 -0.00 -0.06 -0.04 1.89 1.87 1d2jA9 ILE 228 HG12 0.42 -0.00 -0.23 -0.04 1.49 1.63 1d2jA9 ILE 228 HG13 0.22 -0.12 -0.16 -0.04 1.21 1.11 1d2jA9 ILE 228 HG23 0.14 0.15 -0.51 -0.04 0.93 0.66 1d2jA9 ILE 228 HD13 -0.10 -0.02 -0.25 -0.04 0.88 0.47 1d2jA9 HIS 229 H 0.16 0.23 0.11 -0.55 8.41 8.37 1d2jA9 HIS 229 HA 0.04 0.10 0.61 -0.75 4.63 4.63 1d2jA9 HIS 229 HB2 0.02 0.07 0.19 -0.04 3.26 3.51 1d2jA9 HIS 229 HB3 0.02 -0.08 0.11 -0.04 3.20 3.20 1d2jA9 HIS 229 HD2 0.01 0.03 0.01 -0.04 6.97 6.97 1d2jA9 HIS 229 HE1 0.02 0.00 -0.07 -0.04 7.75 7.66 1d2jA9 GLY 230 H -0.02 0.29 0.26 -0.55 8.43 8.41 1d2jA9 GLY 230 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 1d2jA9 GLY 230 HA3 -0.00 0.15 0.35 -0.51 4.01 3.99 1d2jA9 SER 231 H -0.05 -0.02 -0.91 -0.55 8.46 6.93 1d2jA9 SER 231 HA -0.04 0.11 0.38 -0.75 4.49 4.19 1d2jA9 SER 231 HB2 -0.05 0.01 0.06 -0.04 3.95 3.94 1d2jA9 SER 231 HB3 0.06 -0.05 0.02 -0.04 3.93 3.92 1d2jA9 ARG 232 H 0.02 0.33 -0.50 -0.55 8.46 7.76 1d2jA9 ARG 232 HA -0.00 0.22 0.64 -0.75 4.34 4.45 1d2jA9 ARG 232 HB2 0.03 -0.02 0.00 -0.04 1.90 1.87 1d2jA9 ARG 232 HB3 0.01 -0.10 0.01 -0.04 1.80 1.68 1d2jA9 ARG 232 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.65 1d2jA9 ARG 232 HG3 0.01 0.04 -0.04 -0.04 1.67 1.64 1d2jA9 ARG 232 HD2 0.01 -0.03 0.00 -0.04 3.22 3.17 1d2jA9 ARG 232 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1d2jA9 GLN 233 H -0.02 0.67 -0.47 -0.55 8.47 8.10 1d2jA9 GLN 233 HA -0.09 -0.14 0.30 -0.75 4.36 3.67 1d2jA9 GLN 233 HB2 -0.03 0.09 0.28 -0.04 2.15 2.45 1d2jA9 GLN 233 HB3 -0.03 0.06 -0.01 -0.04 2.02 2.01 1d2jA9 GLN 233 HG2 -0.07 0.02 0.07 -0.04 2.40 2.38 1d2jA9 GLN 233 HG3 -0.11 -0.11 0.07 -0.04 2.39 2.21 1d2jA9 GLN 233 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1d2jA9 GLN 233 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 1d2jA9 CYS 234 H -0.08 0.17 0.01 -0.55 8.50 8.06 1d2jA9 CYS 234 HA -0.02 -0.22 0.41 -0.75 4.58 4.00 1d2jA9 CYS 234 HB2 -0.03 0.05 0.04 -0.04 2.97 2.99 1d2jA9 CYS 234 HB3 -0.02 0.22 -0.07 -0.04 2.97 3.06 1d2jA9 ASP 235 H -0.02 -0.18 -0.08 -0.55 8.40 7.57 1d2jA9 ASP 235 HA -0.02 0.27 0.75 -0.75 4.63 4.87 1d2jA9 ASP 235 HB2 -0.02 0.09 -0.04 -0.04 2.71 2.70 1d2jA9 ASP 235 HB3 -0.02 0.29 -0.41 -0.04 2.70 2.51 1d2jA9 ARG 236 H -0.01 -0.12 -0.01 -0.55 8.46 7.77 1d2jA9 ARG 236 HA -0.04 -0.09 0.26 -0.75 4.34 3.71 1d2jA9 ARG 236 HB2 -0.03 -0.05 -0.51 -0.04 1.90 1.27 1d2jA9 ARG 236 HB3 -0.06 0.25 0.30 -0.04 1.80 2.25 1d2jA9 ARG 236 HG2 -0.09 -0.04 0.12 -0.04 1.67 1.61 1d2jA9 ARG 236 HG3 -0.03 -0.04 0.00 -0.04 1.67 1.56 1d2jA9 ARG 236 HD2 -0.04 0.02 0.02 -0.04 3.22 3.18 1d2jA9 ARG 236 HD3 -0.03 0.03 -0.02 -0.04 3.22 3.16 1d2jA9 GLU 237 H -0.06 -0.13 -0.27 -0.55 8.60 7.59 1d2jA9 GLU 237 HA -0.28 0.19 0.60 -0.75 4.29 4.05 1d2jA9 GLU 237 HB2 -0.05 -0.05 0.00 -0.04 2.09 1.96 1d2jA9 GLU 237 HB3 -0.08 0.06 -0.00 -0.04 1.99 1.93 1d2jA9 GLU 237 HG2 -0.10 0.28 -0.25 -0.04 2.34 2.22 1d2jA9 GLU 237 HG3 -0.07 0.14 -0.93 -0.04 2.34 1.44 1d2jA9 TYR 238 H -0.70 0.25 0.00 -0.55 8.29 7.29 1d2jA9 TYR 238 HA -0.04 -0.29 0.42 -0.75 4.56 3.89 1d2jA9 TYR 238 HB2 -0.01 0.22 0.20 -0.04 3.06 3.43 1d2jA9 TYR 238 HB3 -0.01 -0.19 0.11 -0.04 2.98 2.85 1d2jA9 TYR 238 HD2 -0.02 -0.09 0.09 -0.04 7.15 7.10 1d2jA9 TYR 238 HE2 -0.01 -0.00 0.03 -0.04 6.85 6.83 1d2jA9 ASP 239 H 0.04 -0.04 0.32 -0.55 8.40 8.17 1d2jA9 ASP 239 HA 0.03 0.22 0.50 -0.75 4.63 4.63 1d2jA9 ASP 239 HB2 -0.02 -0.14 0.15 -0.04 2.71 2.65 1d2jA9 ASP 239 HB3 0.01 0.02 -0.05 -0.04 2.70 2.63 1d2jA9 CYS 240 H 0.02 -0.23 -0.10 -0.55 8.50 7.65 1d2jA9 CYS 240 HA 0.08 0.27 0.39 -0.75 4.58 4.57 1d2jA9 CYS 240 HB2 0.00 -0.34 -0.02 -0.04 2.97 2.57 1d2jA9 CYS 240 HB3 0.07 0.07 -0.21 -0.04 2.97 2.87 1d2jA9 LYS 241 H 0.10 -0.18 -0.69 -0.55 8.42 7.10 1d2jA9 LYS 241 HA 0.14 0.08 0.33 -0.75 4.32 4.12 1d2jA9 LYS 241 HB2 0.05 0.20 -0.67 -0.04 1.87 1.41 1d2jA9 LYS 241 HB3 0.04 0.04 0.06 -0.04 1.79 1.89 1d2jA9 LYS 241 HG2 0.08 -0.07 0.05 -0.04 1.46 1.47 1d2jA9 LYS 241 HG3 0.06 0.10 -0.07 -0.04 1.46 1.51 1d2jA9 LYS 241 HD2 0.04 0.05 -0.01 -0.04 1.69 1.72 1d2jA9 LYS 241 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.63 1d2jA9 LYS 241 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1d2jA9 LYS 241 HE3 0.03 0.08 -0.04 -0.04 2.99 3.03 1d2jA9 ASP 242 H 0.02 0.61 -0.84 -0.55 8.40 7.64 1d2jA9 ASP 242 HA -0.03 0.18 0.51 -0.75 4.63 4.53 1d2jA9 ASP 242 HB2 0.01 0.17 -0.03 -0.04 2.71 2.82 1d2jA9 ASP 242 HB3 0.01 -0.16 -0.13 -0.04 2.70 2.38 1d2jA9 LEU 243 H -0.11 -0.12 -1.02 -0.55 8.37 6.58 1d2jA9 LEU 243 HA -0.33 -0.25 0.30 -0.75 4.35 3.32 1d2jA9 LEU 243 HB2 -0.14 0.32 0.37 -0.04 1.64 2.14 1d2jA9 LEU 243 HB3 -0.27 0.01 0.04 -0.04 1.64 1.38 1d2jA9 LEU 243 HG -0.19 0.04 -0.78 -0.04 1.64 0.67 1d2jA9 LEU 243 HD13 -0.21 0.01 -0.06 -0.04 0.93 0.63 1d2jA9 LEU 243 HD23 -0.88 0.03 -0.07 -0.04 0.89 -0.07 1d2jA9 SER 244 H -0.08 -0.35 0.11 -0.55 8.46 7.59 1d2jA9 SER 244 HA 0.03 0.27 0.40 -0.75 4.49 4.43 1d2jA9 SER 244 HB2 0.12 0.23 0.03 -0.04 3.95 4.29 1d2jA9 SER 244 HB3 0.08 -0.23 -0.51 -0.04 3.93 3.24 1d2jA9 ASP 245 H -0.17 -0.25 0.16 -0.55 8.40 7.60 1d2jA9 ASP 245 HA -0.94 0.31 0.66 -0.75 4.63 3.92 1d2jA9 ASP 245 HB2 -0.45 0.14 0.01 -0.04 2.71 2.37 1d2jA9 ASP 245 HB3 -0.48 0.02 0.03 -0.04 2.70 2.23 1d2jA9 GLU 246 H -0.06 -0.27 0.10 -0.55 8.60 7.83 1d2jA9 GLU 246 HA -0.04 0.36 0.81 -0.75 4.29 4.66 1d2jA9 GLU 246 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 1d2jA9 GLU 246 HB3 -0.04 0.07 -0.05 -0.04 1.99 1.93 1d2jA9 GLU 246 HG2 0.11 -0.30 0.19 -0.04 2.34 2.29 1d2jA9 GLU 246 HG3 0.12 0.07 -0.04 -0.04 2.34 2.45 1d2jA9 VAL 247 H 0.11 -0.20 0.12 -0.55 8.24 7.72 1d2jA9 VAL 247 HA 0.29 0.04 0.34 -0.75 4.13 4.05 1d2jA9 VAL 247 HB -0.35 -0.18 0.20 -0.04 2.12 1.75 1d2jA9 VAL 247 HG13 -0.14 -0.05 -0.08 -0.04 0.97 0.67 1d2jA9 VAL 247 HG23 -0.44 0.08 -0.01 -0.04 0.95 0.54 1d2jA9 GLY 248 H 0.07 -0.16 0.26 -0.55 8.43 8.05 1d2jA9 GLY 248 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 1d2jA9 GLY 248 HA3 0.00 0.21 0.91 -0.51 4.01 4.62 1d2jA9 CYS 249 H 0.03 -0.21 0.16 -0.55 8.50 7.94 1d2jA9 CYS 249 HA 0.00 0.24 0.61 -0.75 4.58 4.68 1d2jA9 CYS 249 HB2 0.00 0.13 0.23 -0.04 2.97 3.29 1d2jA9 CYS 249 HB3 0.01 -0.17 0.18 -0.04 2.97 2.95 1d2jA9 VAL 250 H 0.00 0.16 0.11 -0.55 8.24 7.96 1d2jA9 VAL 250 HA 0.00 0.15 0.40 -0.75 4.13 3.93 1d2jA9 VAL 250 HB -0.00 0.05 0.12 -0.04 2.12 2.25 1d2jA9 VAL 250 HG13 -0.00 0.00 0.06 -0.04 0.97 0.99 1d2jA9 VAL 250 HG23 -0.00 -0.02 -0.09 -0.04 0.95 0.80 1d2jA9 ASN 251 H 0.01 -0.16 -0.87 -0.55 8.53 6.97 1d2jA9 ASN 251 HA 0.00 0.31 0.62 -0.75 4.76 4.94 1d2jA9 ASN 251 HB2 0.02 -0.21 -0.06 -0.04 2.88 2.59 1d2jA9 ASN 251 HB3 0.00 0.06 -0.01 -0.04 2.79 2.81 1d2jA9 ASN 251 HD21 -0.00 -0.22 -0.25 -0.04 7.03 6.51 1d2jA9 ASN 251 HD22 -0.01 0.15 -0.26 -0.04 7.74 7.58