============================================================================= 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 -7.949 5.047 -5.279 -99.200 -91.000 HIS 18 0.900 2.391 10.467 -3.982 -99.200 -91.000 TYR 27 0.840 -13.726 12.765 -13.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2jA3 VAL 212 HA 0.02 0.16 0.30 -0.75 4.13 3.86 1d2jA3 VAL 212 HB 0.01 -0.12 -0.09 -0.04 2.12 1.88 1d2jA3 VAL 212 HG13 0.01 0.01 0.00 -0.04 0.97 0.95 1d2jA3 VAL 212 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 1d2jA3 ALA 213 H 0.01 0.03 -0.01 -0.55 8.40 7.88 1d2jA3 ALA 213 HA -0.01 0.22 0.55 -0.75 4.34 4.35 1d2jA3 ALA 213 HB3 -0.02 -0.00 -0.11 -0.04 1.41 1.24 1d2jA3 THR 214 H -0.00 0.18 -0.03 -0.55 8.28 7.87 1d2jA3 THR 214 HA -0.01 0.04 0.28 -0.75 4.39 3.96 1d2jA3 THR 214 HB -0.01 0.13 0.22 -0.04 4.32 4.61 1d2jA3 THR 214 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.22 1d2jA3 CYS 215 H 0.00 -0.17 -0.81 -0.55 8.50 6.97 1d2jA3 CYS 215 HA -0.01 0.24 0.82 -0.75 4.58 4.88 1d2jA3 CYS 215 HB2 0.00 0.11 -0.07 -0.04 2.97 2.97 1d2jA3 CYS 215 HB3 0.02 -0.10 0.03 -0.04 2.97 2.87 1d2jA3 ARG 216 H 0.03 0.09 0.07 -0.55 8.46 8.10 1d2jA3 ARG 216 HA 0.03 0.32 0.84 -0.75 4.34 4.78 1d2jA3 ARG 216 HB2 0.14 -0.12 -0.15 -0.04 1.90 1.73 1d2jA3 ARG 216 HB3 0.15 0.12 -0.01 -0.04 1.80 2.02 1d2jA3 ARG 216 HG2 0.06 -0.11 -0.20 -0.04 1.67 1.38 1d2jA3 ARG 216 HG3 0.13 -0.02 -0.14 -0.04 1.67 1.60 1d2jA3 ARG 216 HD2 -0.02 0.21 -0.24 -0.04 3.22 3.13 1d2jA3 ARG 216 HD3 -0.05 0.00 -0.44 -0.04 3.22 2.68 1d2jA3 PRO 217 HA 0.02 0.16 0.49 -0.51 4.44 4.60 1d2jA3 PRO 217 HB2 0.02 0.06 0.20 -0.04 2.28 2.53 1d2jA3 PRO 217 HB3 0.02 0.03 0.10 -0.04 2.02 2.12 1d2jA3 PRO 217 HG2 0.04 0.05 -0.00 -0.04 2.03 2.08 1d2jA3 PRO 217 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1d2jA3 PRO 217 HD2 0.08 0.10 0.09 -0.04 3.68 3.90 1d2jA3 PRO 217 HD3 0.03 0.18 0.18 -0.04 3.65 4.00 1d2jA3 ASP 218 H 0.06 -0.02 -0.96 -0.55 8.40 6.93 1d2jA3 ASP 218 HA 0.03 0.12 0.30 -0.75 4.63 4.33 1d2jA3 ASP 218 HB2 0.03 -0.07 -0.71 -0.04 2.71 1.93 1d2jA3 ASP 218 HB3 0.01 -0.08 0.17 -0.04 2.70 2.76 1d2jA3 GLU 219 H 0.06 0.20 -0.00 -0.55 8.60 8.31 1d2jA3 GLU 219 HA 0.06 0.08 0.92 -0.75 4.29 4.60 1d2jA3 GLU 219 HB2 0.16 0.27 0.21 -0.04 2.09 2.70 1d2jA3 GLU 219 HB3 0.15 -0.12 -0.17 -0.04 1.99 1.81 1d2jA3 GLU 219 HG2 0.05 0.03 -0.12 -0.04 2.34 2.27 1d2jA3 GLU 219 HG3 0.06 0.24 0.12 -0.04 2.34 2.72 1d2jA3 PHE 220 H 0.18 0.48 0.35 -0.55 8.34 8.79 1d2jA3 PHE 220 HA 0.01 0.27 0.92 -0.75 4.62 5.06 1d2jA3 PHE 220 HB2 -0.00 0.05 -0.09 -0.04 3.15 3.07 1d2jA3 PHE 220 HB3 0.01 -0.04 -0.01 -0.04 3.06 2.98 1d2jA3 PHE 220 HD2 0.00 0.00 -0.07 -0.04 7.28 7.17 1d2jA3 PHE 220 HE2 0.00 -0.16 -0.41 -0.04 7.38 6.77 1d2jA3 PHE 220 HZ 0.00 0.11 -0.08 -0.04 7.32 7.31 1d2jA3 GLN 221 H -1.07 0.21 0.05 -0.55 8.47 7.11 1d2jA3 GLN 221 HA -0.33 0.36 1.15 -0.75 4.36 4.79 1d2jA3 GLN 221 HB2 -0.30 -0.02 0.17 -0.04 2.15 1.96 1d2jA3 GLN 221 HB3 -0.19 0.09 0.04 -0.04 2.02 1.91 1d2jA3 GLN 221 HG2 -0.13 -0.10 -0.19 -0.04 2.40 1.94 1d2jA3 GLN 221 HG3 -0.09 0.07 -0.07 -0.04 2.39 2.26 1d2jA3 GLN 221 HE21 -0.05 -0.05 -0.04 -0.04 6.97 6.78 1d2jA3 GLN 221 HE22 -0.11 0.07 -0.07 -0.04 7.69 7.54 1d2jA3 CYS 222 H -0.36 0.25 -0.08 -0.55 8.50 7.76 1d2jA3 CYS 222 HA -0.18 -0.08 0.23 -0.75 4.58 3.80 1d2jA3 CYS 222 HB2 -0.07 -0.03 0.03 -0.04 2.97 2.86 1d2jA3 CYS 222 HB3 0.01 -0.05 -0.04 -0.04 2.97 2.85 1d2jA3 SER 223 H 0.00 0.09 0.17 -0.55 8.46 8.17 1d2jA3 SER 223 HA -0.05 0.13 0.40 -0.75 4.49 4.22 1d2jA3 SER 223 HB2 0.02 0.04 0.12 -0.04 3.95 4.08 1d2jA3 SER 223 HB3 0.05 0.00 0.23 -0.04 3.93 4.17 1d2jA3 ASP 224 H 0.00 -0.01 -0.30 -0.55 8.40 7.55 1d2jA3 ASP 224 HA -0.00 0.05 0.29 -0.75 4.63 4.21 1d2jA3 ASP 224 HB2 0.02 -0.06 0.03 -0.04 2.71 2.65 1d2jA3 ASP 224 HB3 -0.00 -0.03 -0.15 -0.04 2.70 2.48 1d2jA3 GLY 225 H -0.05 0.32 -0.84 -0.55 8.43 7.31 1d2jA3 GLY 225 HA2 -0.05 0.03 0.24 -0.51 4.01 3.72 1d2jA3 GLY 225 HA3 -0.03 0.14 0.91 -0.51 4.01 4.53 1d2jA3 ASN 226 H -0.09 0.39 0.11 -0.55 8.53 8.39 1d2jA3 ASN 226 HA -0.04 0.23 0.77 -0.75 4.76 4.96 1d2jA3 ASN 226 HB2 -0.02 0.13 -0.21 -0.04 2.88 2.74 1d2jA3 ASN 226 HB3 -0.03 -0.16 -0.07 -0.04 2.79 2.49 1d2jA3 ASN 226 HD21 0.00 0.05 0.09 -0.04 7.03 7.13 1d2jA3 ASN 226 HD22 -0.01 0.05 0.06 -0.04 7.74 7.81 1d2jA3 CYS 227 H -0.03 0.21 0.19 -0.55 8.50 8.33 1d2jA3 CYS 227 HA -0.08 0.37 1.15 -0.75 4.58 5.27 1d2jA3 CYS 227 HB2 0.01 -0.13 0.03 -0.04 2.97 2.84 1d2jA3 CYS 227 HB3 -0.03 0.15 0.01 -0.04 2.97 3.06 1d2jA3 ILE 228 H 0.06 0.51 0.32 -0.55 8.25 8.58 1d2jA3 ILE 228 HA 0.09 0.17 0.70 -0.75 4.18 4.38 1d2jA3 ILE 228 HB 0.13 0.06 -0.06 -0.04 1.89 1.98 1d2jA3 ILE 228 HG12 0.38 -0.06 -0.26 -0.04 1.49 1.52 1d2jA3 ILE 228 HG13 0.27 -0.11 -0.05 -0.04 1.21 1.28 1d2jA3 ILE 228 HG23 0.08 -0.01 -0.52 -0.04 0.93 0.43 1d2jA3 ILE 228 HD13 0.21 0.00 -0.22 -0.04 0.88 0.84 1d2jA3 HIS 229 H 0.17 0.21 0.11 -0.55 8.41 8.36 1d2jA3 HIS 229 HA 0.04 0.09 0.58 -0.75 4.63 4.59 1d2jA3 HIS 229 HB2 0.03 0.07 0.15 -0.04 3.26 3.47 1d2jA3 HIS 229 HB3 0.02 -0.04 0.10 -0.04 3.20 3.24 1d2jA3 HIS 229 HD2 0.01 0.03 0.00 -0.04 6.97 6.97 1d2jA3 HIS 229 HE1 0.01 0.04 -0.04 -0.04 7.75 7.72 1d2jA3 GLY 230 H -0.12 0.27 0.23 -0.55 8.43 8.27 1d2jA3 GLY 230 HA2 -0.01 0.05 0.21 -0.51 4.01 3.75 1d2jA3 GLY 230 HA3 -0.07 0.14 0.30 -0.51 4.01 3.87 1d2jA3 SER 231 H -0.22 -0.04 -0.78 -0.55 8.46 6.87 1d2jA3 SER 231 HA -0.06 0.08 0.32 -0.75 4.49 4.07 1d2jA3 SER 231 HB2 0.04 -0.11 0.03 -0.04 3.95 3.87 1d2jA3 SER 231 HB3 0.07 0.05 -0.08 -0.04 3.93 3.93 1d2jA3 ARG 232 H 0.02 0.36 -0.73 -0.55 8.46 7.56 1d2jA3 ARG 232 HA -0.00 0.22 0.70 -0.75 4.34 4.50 1d2jA3 ARG 232 HB2 0.05 -0.05 -0.02 -0.04 1.90 1.84 1d2jA3 ARG 232 HB3 0.04 -0.10 0.15 -0.04 1.80 1.84 1d2jA3 ARG 232 HG2 0.01 0.04 0.01 -0.04 1.67 1.69 1d2jA3 ARG 232 HG3 0.03 0.03 -0.11 -0.04 1.67 1.58 1d2jA3 ARG 232 HD2 0.04 0.01 -0.03 -0.04 3.22 3.19 1d2jA3 ARG 232 HD3 0.04 -0.06 0.00 -0.04 3.22 3.16 1d2jA3 GLN 233 H -0.04 0.67 -0.26 -0.55 8.47 8.30 1d2jA3 GLN 233 HA -0.07 -0.08 0.49 -0.75 4.36 3.94 1d2jA3 GLN 233 HB2 -0.06 0.21 0.25 -0.04 2.15 2.50 1d2jA3 GLN 233 HB3 -0.08 0.07 -0.02 -0.04 2.02 1.94 1d2jA3 GLN 233 HG2 -0.19 0.01 0.01 -0.04 2.40 2.19 1d2jA3 GLN 233 HG3 -0.08 -0.10 -0.02 -0.04 2.39 2.14 1d2jA3 GLN 233 HE21 -0.04 -0.05 -0.09 -0.04 6.97 6.75 1d2jA3 GLN 233 HE22 -0.03 0.06 -0.06 -0.04 7.69 7.62 1d2jA3 CYS 234 H -0.16 0.07 -0.06 -0.55 8.50 7.79 1d2jA3 CYS 234 HA -0.12 -0.21 0.33 -0.75 4.58 3.82 1d2jA3 CYS 234 HB2 -0.11 0.01 -0.24 -0.04 2.97 2.60 1d2jA3 CYS 234 HB3 -0.09 0.08 0.10 -0.04 2.97 3.01 1d2jA3 ASP 235 H -0.08 -0.16 -0.11 -0.55 8.40 7.50 1d2jA3 ASP 235 HA -0.05 0.27 0.68 -0.75 4.63 4.79 1d2jA3 ASP 235 HB2 -0.03 0.06 0.04 -0.04 2.71 2.74 1d2jA3 ASP 235 HB3 -0.04 0.15 -0.56 -0.04 2.70 2.20 1d2jA3 ARG 236 H -0.09 0.10 -0.03 -0.55 8.46 7.88 1d2jA3 ARG 236 HA -0.14 -0.08 0.27 -0.75 4.34 3.65 1d2jA3 ARG 236 HB2 -0.04 0.24 -0.57 -0.04 1.90 1.49 1d2jA3 ARG 236 HB3 -0.03 -0.00 0.23 -0.04 1.80 1.96 1d2jA3 ARG 236 HG2 -0.03 0.01 0.01 -0.04 1.67 1.62 1d2jA3 ARG 236 HG3 -0.07 -0.11 0.01 -0.04 1.67 1.46 1d2jA3 ARG 236 HD2 -0.04 -0.01 -0.29 -0.04 3.22 2.85 1d2jA3 ARG 236 HD3 -0.03 0.03 -0.07 -0.04 3.22 3.10 1d2jA3 GLU 237 H -0.12 -0.13 -0.34 -0.55 8.60 7.47 1d2jA3 GLU 237 HA 0.04 0.22 0.77 -0.75 4.29 4.56 1d2jA3 GLU 237 HB2 -0.01 0.25 -0.36 -0.04 2.09 1.93 1d2jA3 GLU 237 HB3 0.00 -0.07 0.03 -0.04 1.99 1.91 1d2jA3 GLU 237 HG2 0.04 0.11 0.01 -0.04 2.34 2.46 1d2jA3 GLU 237 HG3 0.03 0.03 -0.06 -0.04 2.34 2.30 1d2jA3 TYR 238 H 0.20 0.31 0.03 -0.55 8.29 8.28 1d2jA3 TYR 238 HA 0.02 -0.20 0.41 -0.75 4.56 4.04 1d2jA3 TYR 238 HB2 0.02 0.15 0.22 -0.04 3.06 3.41 1d2jA3 TYR 238 HB3 0.02 -0.06 0.22 -0.04 2.98 3.12 1d2jA3 TYR 238 HD2 0.01 -0.01 0.06 -0.04 7.15 7.17 1d2jA3 TYR 238 HE2 0.01 0.09 0.01 -0.04 6.85 6.91 1d2jA3 ASP 239 H 0.05 0.34 0.55 -0.55 8.40 8.79 1d2jA3 ASP 239 HA 0.08 0.19 0.47 -0.75 4.63 4.62 1d2jA3 ASP 239 HB2 0.06 -0.04 0.23 -0.04 2.71 2.92 1d2jA3 ASP 239 HB3 0.09 -0.01 -0.00 -0.04 2.70 2.74 1d2jA3 CYS 240 H 0.12 -0.15 -0.06 -0.55 8.50 7.86 1d2jA3 CYS 240 HA 0.09 0.27 0.47 -0.75 4.58 4.66 1d2jA3 CYS 240 HB2 0.16 -0.31 0.03 -0.04 2.97 2.81 1d2jA3 CYS 240 HB3 0.12 0.07 -0.12 -0.04 2.97 2.99 1d2jA3 LYS 241 H 0.17 -0.15 -0.57 -0.55 8.42 7.32 1d2jA3 LYS 241 HA 0.14 0.06 0.34 -0.75 4.32 4.11 1d2jA3 LYS 241 HB2 0.06 0.14 -0.77 -0.04 1.87 1.26 1d2jA3 LYS 241 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 1d2jA3 LYS 241 HG2 0.02 -0.06 0.06 -0.04 1.46 1.43 1d2jA3 LYS 241 HG3 0.05 0.09 -0.09 -0.04 1.46 1.47 1d2jA3 LYS 241 HD2 0.01 0.03 -0.05 -0.04 1.69 1.65 1d2jA3 LYS 241 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1d2jA3 LYS 241 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1d2jA3 LYS 241 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1d2jA3 ASP 242 H 0.08 0.68 -0.66 -0.55 8.40 7.94 1d2jA3 ASP 242 HA 0.06 0.17 0.52 -0.75 4.63 4.62 1d2jA3 ASP 242 HB2 0.04 0.08 0.06 -0.04 2.71 2.85 1d2jA3 ASP 242 HB3 0.05 -0.03 0.03 -0.04 2.70 2.72 1d2jA3 LEU 243 H 0.19 -0.12 -0.97 -0.55 8.37 6.93 1d2jA3 LEU 243 HA 0.12 -0.19 0.28 -0.75 4.35 3.82 1d2jA3 LEU 243 HB2 0.09 0.25 0.37 -0.04 1.64 2.30 1d2jA3 LEU 243 HB3 0.09 0.09 0.05 -0.04 1.64 1.84 1d2jA3 LEU 243 HG 0.11 0.05 -0.74 -0.04 1.64 1.02 1d2jA3 LEU 243 HD13 0.12 0.00 -0.06 -0.04 0.93 0.94 1d2jA3 LEU 243 HD23 0.37 0.03 -0.10 -0.04 0.89 1.14 1d2jA3 SER 244 H 0.10 -0.31 0.01 -0.55 8.46 7.71 1d2jA3 SER 244 HA 0.17 0.29 0.49 -0.75 4.49 4.68 1d2jA3 SER 244 HB2 0.13 0.20 -0.53 -0.04 3.95 3.71 1d2jA3 SER 244 HB3 0.28 -0.11 -0.10 -0.04 3.93 3.96 1d2jA3 ASP 245 H 0.14 -0.25 0.10 -0.55 8.40 7.84 1d2jA3 ASP 245 HA -0.85 0.32 0.75 -0.75 4.63 4.10 1d2jA3 ASP 245 HB2 -0.12 0.10 0.04 -0.04 2.71 2.69 1d2jA3 ASP 245 HB3 0.35 0.02 -0.03 -0.04 2.70 3.00 1d2jA3 GLU 246 H -0.09 -0.16 0.04 -0.55 8.60 7.85 1d2jA3 GLU 246 HA -0.14 0.36 0.91 -0.75 4.29 4.66 1d2jA3 GLU 246 HB2 -0.22 -0.05 0.09 -0.04 2.09 1.87 1d2jA3 GLU 246 HB3 -0.13 -0.13 0.14 -0.04 1.99 1.83 1d2jA3 GLU 246 HG2 -0.09 -0.19 0.12 -0.04 2.34 2.14 1d2jA3 GLU 246 HG3 -0.10 0.16 0.02 -0.04 2.34 2.38 1d2jA3 VAL 247 H -0.31 -0.02 0.01 -0.55 8.24 7.37 1d2jA3 VAL 247 HA -0.19 0.05 0.33 -0.75 4.13 3.57 1d2jA3 VAL 247 HB -0.47 -0.23 0.15 -0.04 2.12 1.54 1d2jA3 VAL 247 HG13 0.11 0.04 -0.05 -0.04 0.97 1.02 1d2jA3 VAL 247 HG23 -0.96 0.03 0.02 -0.04 0.95 -0.01 1d2jA3 GLY 248 H -0.07 -0.03 0.33 -0.55 8.43 8.12 1d2jA3 GLY 248 HA2 -0.02 -0.02 0.24 -0.51 4.01 3.71 1d2jA3 GLY 248 HA3 -0.01 0.21 0.77 -0.51 4.01 4.46 1d2jA3 CYS 249 H -0.07 0.11 0.20 -0.55 8.50 8.19 1d2jA3 CYS 249 HA -0.05 0.14 0.85 -0.75 4.58 4.77 1d2jA3 CYS 249 HB2 -0.11 0.01 0.05 -0.04 2.97 2.89 1d2jA3 CYS 249 HB3 -0.12 0.03 -0.34 -0.04 2.97 2.50 1d2jA3 VAL 250 H -0.04 0.18 0.08 -0.55 8.24 7.91 1d2jA3 VAL 250 HA -0.03 -0.01 0.30 -0.75 4.13 3.64 1d2jA3 VAL 250 HB -0.03 -0.01 0.15 -0.04 2.12 2.19 1d2jA3 VAL 250 HG13 -0.04 -0.00 -0.03 -0.04 0.97 0.86 1d2jA3 VAL 250 HG23 -0.05 0.05 -0.27 -0.04 0.95 0.64 1d2jA3 ASN 251 H -0.04 -0.19 -0.95 -0.55 8.53 6.80 1d2jA3 ASN 251 HA -0.04 -0.07 0.10 -0.75 4.76 4.00 1d2jA3 ASN 251 HB2 -0.02 -0.08 -0.62 -0.04 2.88 2.11 1d2jA3 ASN 251 HB3 -0.03 0.16 0.21 -0.04 2.79 3.10 1d2jA3 ASN 251 HD21 -0.01 -0.02 -0.09 -0.04 7.03 6.86 1d2jA3 ASN 251 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.66