============================================================================= 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 -8.083 3.731 1.616 -99.200 -91.000 HIS 18 0.900 1.678 10.364 2.328 -99.200 -91.000 TYR 27 0.840 -16.990 12.844 1.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2jA13 VAL 212 HA 0.01 0.05 0.16 -0.75 4.13 3.60 1d2jA13 VAL 212 HB -0.01 0.03 0.01 -0.04 2.12 2.12 1d2jA13 VAL 212 HG13 0.00 -0.05 -0.14 -0.04 0.97 0.74 1d2jA13 VAL 212 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 1d2jA13 ALA 213 H 0.01 -0.05 -0.04 -0.55 8.40 7.77 1d2jA13 ALA 213 HA -0.01 0.20 0.47 -0.75 4.34 4.25 1d2jA13 ALA 213 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.34 1d2jA13 THR 214 H 0.00 0.18 -0.02 -0.55 8.28 7.90 1d2jA13 THR 214 HA 0.00 0.05 0.29 -0.75 4.39 3.98 1d2jA13 THR 214 HB 0.00 0.13 0.25 -0.04 4.32 4.66 1d2jA13 THR 214 HG23 -0.00 -0.00 0.07 -0.04 1.22 1.24 1d2jA13 CYS 215 H 0.02 -0.19 -0.80 -0.55 8.50 6.98 1d2jA13 CYS 215 HA 0.01 0.24 0.77 -0.75 4.58 4.84 1d2jA13 CYS 215 HB2 0.03 0.03 0.00 -0.04 2.97 2.99 1d2jA13 CYS 215 HB3 0.07 -0.10 0.05 -0.04 2.97 2.96 1d2jA13 ARG 216 H 0.07 0.11 0.13 -0.55 8.46 8.22 1d2jA13 ARG 216 HA 0.07 0.33 0.86 -0.75 4.34 4.85 1d2jA13 ARG 216 HB2 0.31 0.13 -0.07 -0.04 1.90 2.23 1d2jA13 ARG 216 HB3 0.22 -0.09 0.04 -0.04 1.80 1.92 1d2jA13 ARG 216 HG2 0.04 -0.05 -0.22 -0.04 1.67 1.39 1d2jA13 ARG 216 HG3 0.06 0.12 -0.15 -0.04 1.67 1.65 1d2jA13 ARG 216 HD2 0.04 0.08 -0.06 -0.04 3.22 3.24 1d2jA13 ARG 216 HD3 0.27 0.04 -0.03 -0.04 3.22 3.46 1d2jA13 PRO 217 HA 0.02 0.13 0.42 -0.51 4.44 4.50 1d2jA13 PRO 217 HB2 0.01 0.07 0.17 -0.04 2.28 2.49 1d2jA13 PRO 217 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1d2jA13 PRO 217 HG2 0.02 0.05 -0.02 -0.04 2.03 2.04 1d2jA13 PRO 217 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1d2jA13 PRO 217 HD2 0.06 0.09 0.16 -0.04 3.68 3.95 1d2jA13 PRO 217 HD3 0.04 0.19 0.15 -0.04 3.65 3.99 1d2jA13 ASP 218 H 0.03 -0.18 -0.94 -0.55 8.40 6.77 1d2jA13 ASP 218 HA 0.01 0.19 0.47 -0.75 4.63 4.55 1d2jA13 ASP 218 HB2 -0.00 -0.12 -0.38 -0.04 2.71 2.17 1d2jA13 ASP 218 HB3 -0.01 -0.05 0.08 -0.04 2.70 2.68 1d2jA13 GLU 219 H 0.05 0.08 -0.00 -0.55 8.60 8.17 1d2jA13 GLU 219 HA 0.04 -0.07 0.55 -0.75 4.29 4.05 1d2jA13 GLU 219 HB2 0.18 0.19 0.08 -0.04 2.09 2.50 1d2jA13 GLU 219 HB3 0.14 -0.16 0.14 -0.04 1.99 2.07 1d2jA13 GLU 219 HG2 0.05 0.18 -0.45 -0.04 2.34 2.07 1d2jA13 GLU 219 HG3 0.08 -0.11 0.11 -0.04 2.34 2.37 1d2jA13 PHE 220 H 0.20 0.40 0.38 -0.55 8.34 8.76 1d2jA13 PHE 220 HA 0.01 0.29 0.85 -0.75 4.62 5.02 1d2jA13 PHE 220 HB2 0.01 0.05 -0.07 -0.04 3.15 3.10 1d2jA13 PHE 220 HB3 0.02 -0.07 0.01 -0.04 3.06 2.98 1d2jA13 PHE 220 HD2 0.01 -0.00 -0.15 -0.04 7.28 7.10 1d2jA13 PHE 220 HE2 -0.00 -0.11 -0.21 -0.04 7.38 7.02 1d2jA13 PHE 220 HZ -0.01 0.05 -0.06 -0.04 7.32 7.26 1d2jA13 GLN 221 H -1.50 0.21 -0.00 -0.55 8.47 6.63 1d2jA13 GLN 221 HA -0.18 0.17 0.79 -0.75 4.36 4.39 1d2jA13 GLN 221 HB2 -0.39 -0.00 0.10 -0.04 2.15 1.82 1d2jA13 GLN 221 HB3 -0.18 0.06 -0.07 -0.04 2.02 1.79 1d2jA13 GLN 221 HG2 -0.27 -0.12 -0.32 -0.04 2.40 1.64 1d2jA13 GLN 221 HG3 -0.16 0.09 -0.14 -0.04 2.39 2.14 1d2jA13 GLN 221 HE21 -0.05 0.13 -0.38 -0.04 6.97 6.63 1d2jA13 GLN 221 HE22 -0.02 -0.20 -0.47 -0.04 7.69 6.96 1d2jA13 CYS 222 H 0.03 0.67 0.09 -0.55 8.50 8.75 1d2jA13 CYS 222 HA 0.30 -0.10 0.27 -0.75 4.58 4.29 1d2jA13 CYS 222 HB2 0.05 -0.11 0.19 -0.04 2.97 3.06 1d2jA13 CYS 222 HB3 0.10 -0.08 0.03 -0.04 2.97 2.98 1d2jA13 SER 223 H 0.08 0.11 0.14 -0.55 8.46 8.24 1d2jA13 SER 223 HA -0.04 0.13 0.38 -0.75 4.49 4.20 1d2jA13 SER 223 HB2 0.03 0.03 0.20 -0.04 3.95 4.18 1d2jA13 SER 223 HB3 0.02 0.00 0.09 -0.04 3.93 3.99 1d2jA13 ASP 224 H 0.02 0.01 -0.25 -0.55 8.40 7.63 1d2jA13 ASP 224 HA 0.00 0.05 0.31 -0.75 4.63 4.23 1d2jA13 ASP 224 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 1d2jA13 ASP 224 HB3 0.02 -0.08 -0.07 -0.04 2.70 2.53 1d2jA13 GLY 225 H -0.01 0.31 -0.85 -0.55 8.43 7.33 1d2jA13 GLY 225 HA2 -0.03 0.03 0.20 -0.51 4.01 3.70 1d2jA13 GLY 225 HA3 -0.01 0.15 0.88 -0.51 4.01 4.52 1d2jA13 ASN 226 H -0.01 0.32 0.03 -0.55 8.53 8.33 1d2jA13 ASN 226 HA 0.01 0.20 0.87 -0.75 4.76 5.08 1d2jA13 ASN 226 HB2 0.02 0.12 -0.15 -0.04 2.88 2.83 1d2jA13 ASN 226 HB3 0.04 -0.16 0.01 -0.04 2.79 2.64 1d2jA13 ASN 226 HD21 0.06 0.05 -0.06 -0.04 7.03 7.04 1d2jA13 ASN 226 HD22 0.06 0.00 0.03 -0.04 7.74 7.79 1d2jA13 CYS 227 H 0.01 0.20 0.14 -0.55 8.50 8.31 1d2jA13 CYS 227 HA 0.02 0.33 0.74 -0.75 4.58 4.92 1d2jA13 CYS 227 HB2 0.05 -0.15 0.06 -0.04 2.97 2.88 1d2jA13 CYS 227 HB3 0.01 0.09 0.13 -0.04 2.97 3.16 1d2jA13 ILE 228 H 0.14 0.42 0.35 -0.55 8.25 8.61 1d2jA13 ILE 228 HA 0.10 0.17 0.70 -0.75 4.18 4.40 1d2jA13 ILE 228 HB 0.11 0.02 -0.06 -0.04 1.89 1.92 1d2jA13 ILE 228 HG12 0.45 -0.01 -0.18 -0.04 1.49 1.71 1d2jA13 ILE 228 HG13 0.26 -0.11 -0.06 -0.04 1.21 1.26 1d2jA13 ILE 228 HG23 0.13 0.05 -0.48 -0.04 0.93 0.59 1d2jA13 ILE 228 HD13 0.02 -0.00 -0.21 -0.04 0.88 0.65 1d2jA13 HIS 229 H 0.18 0.22 0.11 -0.55 8.41 8.37 1d2jA13 HIS 229 HA 0.05 0.07 0.59 -0.75 4.63 4.58 1d2jA13 HIS 229 HB2 0.03 0.07 0.18 -0.04 3.26 3.49 1d2jA13 HIS 229 HB3 0.02 -0.08 0.07 -0.04 3.20 3.17 1d2jA13 HIS 229 HD2 0.03 -0.06 -0.11 -0.04 6.97 6.79 1d2jA13 HIS 229 HE1 0.01 0.06 -0.02 -0.04 7.75 7.75 1d2jA13 GLY 230 H -0.06 0.26 0.19 -0.55 8.43 8.27 1d2jA13 GLY 230 HA2 -0.00 0.07 0.22 -0.51 4.01 3.79 1d2jA13 GLY 230 HA3 -0.02 0.15 0.31 -0.51 4.01 3.94 1d2jA13 SER 231 H -0.03 -0.05 -0.85 -0.55 8.46 6.98 1d2jA13 SER 231 HA -0.02 0.09 0.33 -0.75 4.49 4.14 1d2jA13 SER 231 HB2 0.03 -0.04 0.04 -0.04 3.95 3.94 1d2jA13 SER 231 HB3 0.10 0.00 -0.04 -0.04 3.93 3.95 1d2jA13 ARG 232 H 0.04 0.34 -0.68 -0.55 8.46 7.61 1d2jA13 ARG 232 HA 0.01 0.21 0.65 -0.75 4.34 4.45 1d2jA13 ARG 232 HB2 0.05 -0.01 0.00 -0.04 1.90 1.90 1d2jA13 ARG 232 HB3 0.02 -0.12 0.12 -0.04 1.80 1.79 1d2jA13 ARG 232 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.58 1d2jA13 ARG 232 HG3 0.02 0.11 -0.08 -0.04 1.67 1.68 1d2jA13 ARG 232 HD2 0.02 0.02 -0.04 -0.04 3.22 3.17 1d2jA13 ARG 232 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.14 1d2jA13 GLN 233 H -0.02 0.69 -0.35 -0.55 8.47 8.25 1d2jA13 GLN 233 HA -0.10 -0.05 0.54 -0.75 4.36 4.00 1d2jA13 GLN 233 HB2 -0.04 0.19 0.27 -0.04 2.15 2.53 1d2jA13 GLN 233 HB3 -0.05 0.04 0.02 -0.04 2.02 1.99 1d2jA13 GLN 233 HG2 -0.15 0.03 0.10 -0.04 2.40 2.33 1d2jA13 GLN 233 HG3 -0.12 -0.11 0.03 -0.04 2.39 2.15 1d2jA13 GLN 233 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 1d2jA13 GLN 233 HE22 -0.06 0.01 0.03 -0.04 7.69 7.62 1d2jA13 CYS 234 H -0.11 0.34 0.15 -0.55 8.50 8.33 1d2jA13 CYS 234 HA -0.04 -0.16 0.51 -0.75 4.58 4.13 1d2jA13 CYS 234 HB2 -0.04 0.16 -0.21 -0.04 2.97 2.84 1d2jA13 CYS 234 HB3 -0.03 -0.10 0.17 -0.04 2.97 2.98 1d2jA13 ASP 235 H -0.00 -0.21 0.03 -0.55 8.40 7.67 1d2jA13 ASP 235 HA -0.01 0.23 0.58 -0.75 4.63 4.67 1d2jA13 ASP 235 HB2 -0.01 0.06 0.02 -0.04 2.71 2.74 1d2jA13 ASP 235 HB3 -0.01 0.21 -0.68 -0.04 2.70 2.17 1d2jA13 ARG 236 H 0.02 -0.15 0.05 -0.55 8.46 7.83 1d2jA13 ARG 236 HA 0.04 -0.08 0.23 -0.75 4.34 3.78 1d2jA13 ARG 236 HB2 -0.01 -0.07 -0.52 -0.04 1.90 1.25 1d2jA13 ARG 236 HB3 -0.03 0.25 0.36 -0.04 1.80 2.35 1d2jA13 ARG 236 HG2 -0.04 -0.07 0.08 -0.04 1.67 1.60 1d2jA13 ARG 236 HG3 -0.00 0.10 -0.03 -0.04 1.67 1.69 1d2jA13 ARG 236 HD2 -0.02 0.03 0.00 -0.04 3.22 3.19 1d2jA13 ARG 236 HD3 -0.04 0.03 0.08 -0.04 3.22 3.25 1d2jA13 GLU 237 H 0.06 -0.11 -0.10 -0.55 8.60 7.90 1d2jA13 GLU 237 HA -0.15 0.20 0.63 -0.75 4.29 4.22 1d2jA13 GLU 237 HB2 0.00 -0.05 -0.11 -0.04 2.09 1.89 1d2jA13 GLU 237 HB3 -0.01 0.02 -0.08 -0.04 1.99 1.89 1d2jA13 GLU 237 HG2 -0.07 0.08 0.02 -0.04 2.34 2.33 1d2jA13 GLU 237 HG3 -0.03 0.16 -0.82 -0.04 2.34 1.60 1d2jA13 TYR 238 H -0.22 0.33 0.05 -0.55 8.29 7.89 1d2jA13 TYR 238 HA -0.01 -0.22 0.56 -0.75 4.56 4.14 1d2jA13 TYR 238 HB2 0.00 0.17 0.25 -0.04 3.06 3.44 1d2jA13 TYR 238 HB3 0.00 -0.03 0.20 -0.04 2.98 3.11 1d2jA13 TYR 238 HD2 -0.01 -0.09 -0.09 -0.04 7.15 6.92 1d2jA13 TYR 238 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1d2jA13 ASP 239 H 0.09 0.54 0.31 -0.55 8.40 8.80 1d2jA13 ASP 239 HA 0.06 0.19 0.43 -0.75 4.63 4.56 1d2jA13 ASP 239 HB2 0.04 -0.06 0.11 -0.04 2.71 2.76 1d2jA13 ASP 239 HB3 0.05 0.05 0.05 -0.04 2.70 2.81 1d2jA13 CYS 240 H 0.07 -0.12 -0.05 -0.55 8.50 7.85 1d2jA13 CYS 240 HA 0.09 0.27 0.42 -0.75 4.58 4.61 1d2jA13 CYS 240 HB2 0.05 -0.33 0.16 -0.04 2.97 2.80 1d2jA13 CYS 240 HB3 0.09 0.01 -0.14 -0.04 2.97 2.90 1d2jA13 LYS 241 H 0.09 -0.08 -0.62 -0.55 8.42 7.25 1d2jA13 LYS 241 HA 0.10 0.08 0.34 -0.75 4.32 4.09 1d2jA13 LYS 241 HB2 0.04 0.28 0.12 -0.04 1.87 2.27 1d2jA13 LYS 241 HB3 0.05 0.00 0.02 -0.04 1.79 1.82 1d2jA13 LYS 241 HG2 0.07 0.00 -0.04 -0.04 1.46 1.45 1d2jA13 LYS 241 HG3 0.07 0.01 -0.64 -0.04 1.46 0.85 1d2jA13 LYS 241 HD2 0.04 0.08 -0.08 -0.04 1.69 1.69 1d2jA13 LYS 241 HD3 0.04 0.00 -0.10 -0.04 1.68 1.59 1d2jA13 LYS 241 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1d2jA13 LYS 241 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1d2jA13 ASP 242 H 0.04 0.76 -0.56 -0.55 8.40 8.09 1d2jA13 ASP 242 HA -0.00 0.18 0.49 -0.75 4.63 4.54 1d2jA13 ASP 242 HB2 0.01 0.06 0.13 -0.04 2.71 2.88 1d2jA13 ASP 242 HB3 0.02 0.11 0.07 -0.04 2.70 2.86 1d2jA13 LEU 243 H -0.04 -0.15 -0.96 -0.55 8.37 6.67 1d2jA13 LEU 243 HA -0.18 -0.21 0.28 -0.75 4.35 3.48 1d2jA13 LEU 243 HB2 -0.07 0.28 0.36 -0.04 1.64 2.18 1d2jA13 LEU 243 HB3 -0.16 0.01 0.01 -0.04 1.64 1.45 1d2jA13 LEU 243 HG -0.08 0.04 -0.79 -0.04 1.64 0.77 1d2jA13 LEU 243 HD13 -0.12 0.01 -0.06 -0.04 0.93 0.72 1d2jA13 LEU 243 HD23 -0.34 -0.04 -0.08 -0.04 0.89 0.39 1d2jA13 SER 244 H -0.05 -0.30 0.07 -0.55 8.46 7.64 1d2jA13 SER 244 HA 0.10 0.26 0.44 -0.75 4.49 4.53 1d2jA13 SER 244 HB2 0.15 0.23 -0.45 -0.04 3.95 3.84 1d2jA13 SER 244 HB3 0.39 -0.14 -0.13 -0.04 3.93 4.01 1d2jA13 ASP 245 H -0.09 -0.24 0.16 -0.55 8.40 7.68 1d2jA13 ASP 245 HA -1.08 0.31 0.79 -0.75 4.63 3.91 1d2jA13 ASP 245 HB2 -0.33 0.13 0.01 -0.04 2.71 2.48 1d2jA13 ASP 245 HB3 -0.28 0.03 -0.03 -0.04 2.70 2.38 1d2jA13 GLU 246 H -0.08 -0.20 0.14 -0.55 8.60 7.92 1d2jA13 GLU 246 HA -0.04 0.12 0.91 -0.75 4.29 4.53 1d2jA13 GLU 246 HB2 0.07 0.02 0.27 -0.04 2.09 2.41 1d2jA13 GLU 246 HB3 0.21 -0.12 -0.07 -0.04 1.99 1.97 1d2jA13 GLU 246 HG2 0.04 0.38 0.14 -0.04 2.34 2.86 1d2jA13 GLU 246 HG3 0.03 -0.50 0.14 -0.04 2.34 1.97 1d2jA13 VAL 247 H 0.06 -0.01 0.04 -0.55 8.24 7.78 1d2jA13 VAL 247 HA 0.06 0.03 0.33 -0.75 4.13 3.79 1d2jA13 VAL 247 HB -1.10 -0.14 0.15 -0.04 2.12 1.00 1d2jA13 VAL 247 HG13 -0.29 0.00 -0.04 -0.04 0.97 0.60 1d2jA13 VAL 247 HG23 -0.70 0.06 -0.00 -0.04 0.95 0.27 1d2jA13 GLY 248 H -0.00 0.06 0.18 -0.55 8.43 8.13 1d2jA13 GLY 248 HA2 -0.02 0.03 0.31 -0.51 4.01 3.81 1d2jA13 GLY 248 HA3 -0.04 0.21 0.82 -0.51 4.01 4.49 1d2jA13 CYS 249 H -0.01 0.10 0.04 -0.55 8.50 8.09 1d2jA13 CYS 249 HA -0.02 0.28 0.78 -0.75 4.58 4.87 1d2jA13 CYS 249 HB2 -0.05 0.20 0.04 -0.04 2.97 3.12 1d2jA13 CYS 249 HB3 -0.02 -0.28 0.23 -0.04 2.97 2.87 1d2jA13 VAL 250 H -0.01 0.17 0.11 -0.55 8.24 7.96 1d2jA13 VAL 250 HA -0.00 0.13 0.30 -0.75 4.13 3.80 1d2jA13 VAL 250 HB -0.00 -0.13 -0.04 -0.04 2.12 1.90 1d2jA13 VAL 250 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 1d2jA13 VAL 250 HG23 -0.01 0.04 0.05 -0.04 0.95 0.99 1d2jA13 ASN 251 H 0.02 -0.16 -0.90 -0.55 8.53 6.94 1d2jA13 ASN 251 HA 0.07 -0.16 0.06 -0.75 4.76 3.98 1d2jA13 ASN 251 HB2 0.02 0.25 -0.47 -0.04 2.88 2.64 1d2jA13 ASN 251 HB3 0.02 0.14 0.08 -0.04 2.79 2.99 1d2jA13 ASN 251 HD21 0.02 0.12 -0.06 -0.04 7.03 7.06 1d2jA13 ASN 251 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.72