============================================================================= 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 -7.021 5.668 -1.244 -99.200 -91.000 HIS 18 0.900 3.435 10.050 -5.080 -99.200 -91.000 TYR 27 0.840 -15.135 13.086 -8.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2jA19 VAL 212 HA 0.02 -0.10 0.02 -0.75 4.13 3.31 1d2jA19 VAL 212 HB -0.00 0.04 0.03 -0.04 2.12 2.15 1d2jA19 VAL 212 HG13 0.00 -0.03 -0.11 -0.04 0.97 0.79 1d2jA19 VAL 212 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 1d2jA19 ALA 213 H 0.01 -0.06 -0.13 -0.55 8.40 7.68 1d2jA19 ALA 213 HA -0.01 0.20 0.53 -0.75 4.34 4.30 1d2jA19 ALA 213 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 1d2jA19 THR 214 H -0.00 0.18 -0.03 -0.55 8.28 7.88 1d2jA19 THR 214 HA -0.00 0.04 0.29 -0.75 4.39 3.97 1d2jA19 THR 214 HB -0.00 0.21 0.26 -0.04 4.32 4.74 1d2jA19 THR 214 HG23 -0.00 -0.01 0.08 -0.04 1.22 1.25 1d2jA19 CYS 215 H 0.00 -0.25 -0.84 -0.55 8.50 6.87 1d2jA19 CYS 215 HA -0.01 0.25 0.81 -0.75 4.58 4.87 1d2jA19 CYS 215 HB2 -0.00 -0.02 0.00 -0.04 2.97 2.91 1d2jA19 CYS 215 HB3 -0.00 0.12 -0.09 -0.04 2.97 2.96 1d2jA19 ARG 216 H 0.04 0.12 0.03 -0.55 8.46 8.10 1d2jA19 ARG 216 HA 0.04 0.33 0.90 -0.75 4.34 4.85 1d2jA19 ARG 216 HB2 0.23 -0.09 -0.04 -0.04 1.90 1.95 1d2jA19 ARG 216 HB3 0.26 0.10 -0.06 -0.04 1.80 2.06 1d2jA19 ARG 216 HG2 0.02 -0.08 -0.10 -0.04 1.67 1.48 1d2jA19 ARG 216 HG3 -0.16 -0.02 -0.11 -0.04 1.67 1.34 1d2jA19 ARG 216 HD2 -0.28 0.04 -0.14 -0.04 3.22 2.80 1d2jA19 ARG 216 HD3 -0.05 0.27 -0.89 -0.04 3.22 2.50 1d2jA19 PRO 217 HA 0.02 0.08 0.43 -0.51 4.44 4.46 1d2jA19 PRO 217 HB2 0.02 0.06 0.24 -0.04 2.28 2.56 1d2jA19 PRO 217 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 1d2jA19 PRO 217 HG2 0.04 0.05 0.04 -0.04 2.03 2.11 1d2jA19 PRO 217 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1d2jA19 PRO 217 HD2 0.06 0.09 0.13 -0.04 3.68 3.92 1d2jA19 PRO 217 HD3 0.03 0.24 0.14 -0.04 3.65 4.01 1d2jA19 ASP 218 H 0.06 0.47 -0.27 -0.55 8.40 8.11 1d2jA19 ASP 218 HA 0.02 0.09 0.31 -0.75 4.63 4.30 1d2jA19 ASP 218 HB2 0.04 -0.10 -0.73 -0.04 2.71 1.88 1d2jA19 ASP 218 HB3 -0.00 -0.09 0.15 -0.04 2.70 2.71 1d2jA19 GLU 219 H 0.05 0.24 0.15 -0.55 8.60 8.50 1d2jA19 GLU 219 HA 0.05 0.05 0.94 -0.75 4.29 4.57 1d2jA19 GLU 219 HB2 0.18 0.23 -0.01 -0.04 2.09 2.45 1d2jA19 GLU 219 HB3 0.20 -0.11 -0.05 -0.04 1.99 1.99 1d2jA19 GLU 219 HG2 0.05 0.09 -0.12 -0.04 2.34 2.32 1d2jA19 GLU 219 HG3 0.08 0.12 0.13 -0.04 2.34 2.63 1d2jA19 PHE 220 H 0.21 0.47 0.35 -0.55 8.34 8.82 1d2jA19 PHE 220 HA 0.01 0.26 0.80 -0.75 4.62 4.93 1d2jA19 PHE 220 HB2 0.00 0.04 -0.01 -0.04 3.15 3.14 1d2jA19 PHE 220 HB3 0.02 -0.02 0.03 -0.04 3.06 3.05 1d2jA19 PHE 220 HD2 0.01 0.04 -0.16 -0.04 7.28 7.13 1d2jA19 PHE 220 HE2 0.01 -0.06 -0.18 -0.04 7.38 7.10 1d2jA19 PHE 220 HZ 0.00 0.04 -0.10 -0.04 7.32 7.23 1d2jA19 GLN 221 H -2.10 0.21 -0.01 -0.55 8.47 6.02 1d2jA19 GLN 221 HA -0.22 0.09 0.63 -0.75 4.36 4.10 1d2jA19 GLN 221 HB2 -0.43 -0.00 0.11 -0.04 2.15 1.79 1d2jA19 GLN 221 HB3 -0.21 0.04 -0.04 -0.04 2.02 1.77 1d2jA19 GLN 221 HG2 -0.27 -0.12 -0.46 -0.04 2.40 1.50 1d2jA19 GLN 221 HG3 -0.16 0.08 -0.12 -0.04 2.39 2.15 1d2jA19 GLN 221 HE21 -0.04 0.11 -0.34 -0.04 6.97 6.65 1d2jA19 GLN 221 HE22 -0.02 -0.18 -0.37 -0.04 7.69 7.08 1d2jA19 CYS 222 H 0.00 0.59 -0.40 -0.55 8.50 8.15 1d2jA19 CYS 222 HA 0.30 0.06 0.42 -0.75 4.58 4.61 1d2jA19 CYS 222 HB2 0.12 -0.19 0.13 -0.04 2.97 2.98 1d2jA19 CYS 222 HB3 0.20 -0.08 -0.02 -0.04 2.97 3.04 1d2jA19 SER 223 H 0.06 0.21 0.17 -0.55 8.46 8.36 1d2jA19 SER 223 HA -0.02 0.09 0.32 -0.75 4.49 4.13 1d2jA19 SER 223 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 1d2jA19 SER 223 HB3 0.04 0.03 0.20 -0.04 3.93 4.15 1d2jA19 ASP 224 H 0.06 0.03 -0.28 -0.55 8.40 7.65 1d2jA19 ASP 224 HA 0.02 0.25 0.85 -0.75 4.63 5.00 1d2jA19 ASP 224 HB2 0.03 -0.03 -0.06 -0.04 2.71 2.61 1d2jA19 ASP 224 HB3 0.04 -0.02 0.04 -0.04 2.70 2.72 1d2jA19 GLY 225 H 0.06 0.10 -0.36 -0.55 8.43 7.68 1d2jA19 GLY 225 HA2 0.06 0.29 1.00 -0.51 4.01 4.84 1d2jA19 GLY 225 HA3 0.09 -0.20 0.44 -0.51 4.01 3.83 1d2jA19 ASN 226 H 0.04 0.31 0.06 -0.55 8.53 8.40 1d2jA19 ASN 226 HA 0.00 0.04 0.33 -0.75 4.76 4.37 1d2jA19 ASN 226 HB2 0.01 -0.05 0.07 -0.04 2.88 2.86 1d2jA19 ASN 226 HB3 0.03 0.06 -0.68 -0.04 2.79 2.16 1d2jA19 ASN 226 HD21 0.06 0.23 0.05 -0.04 7.03 7.33 1d2jA19 ASN 226 HD22 0.05 -0.05 0.02 -0.04 7.74 7.72 1d2jA19 CYS 227 H 0.00 0.12 0.17 -0.55 8.50 8.24 1d2jA19 CYS 227 HA 0.01 0.16 0.55 -0.75 4.58 4.54 1d2jA19 CYS 227 HB2 0.03 0.03 0.15 -0.04 2.97 3.14 1d2jA19 CYS 227 HB3 -0.01 -0.00 0.20 -0.04 2.97 3.11 1d2jA19 ILE 228 H 0.16 0.31 0.23 -0.55 8.25 8.40 1d2jA19 ILE 228 HA 0.11 0.17 0.63 -0.75 4.18 4.34 1d2jA19 ILE 228 HB 0.11 0.03 -0.07 -0.04 1.89 1.92 1d2jA19 ILE 228 HG12 0.46 -0.04 -0.22 -0.04 1.49 1.64 1d2jA19 ILE 228 HG13 0.23 -0.14 -0.10 -0.04 1.21 1.17 1d2jA19 ILE 228 HG23 0.15 0.07 -0.49 -0.04 0.93 0.62 1d2jA19 ILE 228 HD13 -0.02 -0.01 -0.22 -0.04 0.88 0.59 1d2jA19 HIS 229 H 0.18 0.22 0.10 -0.55 8.41 8.36 1d2jA19 HIS 229 HA 0.04 0.09 0.55 -0.75 4.63 4.56 1d2jA19 HIS 229 HB2 0.02 0.07 0.16 -0.04 3.26 3.47 1d2jA19 HIS 229 HB3 0.02 -0.06 0.09 -0.04 3.20 3.21 1d2jA19 HIS 229 HD2 0.03 -0.04 -0.08 -0.04 6.97 6.83 1d2jA19 HIS 229 HE1 0.01 0.05 -0.03 -0.04 7.75 7.73 1d2jA19 GLY 230 H -0.10 0.28 0.24 -0.55 8.43 8.30 1d2jA19 GLY 230 HA2 -0.02 0.05 0.20 -0.51 4.01 3.72 1d2jA19 GLY 230 HA3 -0.05 0.12 0.32 -0.51 4.01 3.89 1d2jA19 SER 231 H -0.11 -0.04 -0.86 -0.55 8.46 6.90 1d2jA19 SER 231 HA -0.04 0.07 0.31 -0.75 4.49 4.08 1d2jA19 SER 231 HB2 0.07 0.05 -0.08 -0.04 3.95 3.95 1d2jA19 SER 231 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 1d2jA19 ARG 232 H 0.02 0.40 -0.69 -0.55 8.46 7.64 1d2jA19 ARG 232 HA -0.01 0.21 0.70 -0.75 4.34 4.49 1d2jA19 ARG 232 HB2 0.04 -0.04 -0.03 -0.04 1.90 1.83 1d2jA19 ARG 232 HB3 0.01 -0.09 0.14 -0.04 1.80 1.83 1d2jA19 ARG 232 HG2 0.00 0.04 0.01 -0.04 1.67 1.69 1d2jA19 ARG 232 HG3 0.02 0.02 -0.10 -0.04 1.67 1.57 1d2jA19 ARG 232 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1d2jA19 ARG 232 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 1d2jA19 GLN 233 H -0.04 0.66 -0.26 -0.55 8.47 8.29 1d2jA19 GLN 233 HA -0.09 -0.06 0.51 -0.75 4.36 3.96 1d2jA19 GLN 233 HB2 -0.05 0.22 0.25 -0.04 2.15 2.53 1d2jA19 GLN 233 HB3 -0.06 0.06 -0.02 -0.04 2.02 1.95 1d2jA19 GLN 233 HG2 -0.13 -0.01 0.03 -0.04 2.40 2.25 1d2jA19 GLN 233 HG3 -0.08 -0.09 0.00 -0.04 2.39 2.18 1d2jA19 GLN 233 HE21 -0.06 0.01 -0.01 -0.04 6.97 6.86 1d2jA19 GLN 233 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1d2jA19 CYS 234 H -0.15 0.06 -0.06 -0.55 8.50 7.80 1d2jA19 CYS 234 HA -0.12 -0.19 0.32 -0.75 4.58 3.83 1d2jA19 CYS 234 HB2 -0.08 0.02 -0.24 -0.04 2.97 2.64 1d2jA19 CYS 234 HB3 -0.07 0.03 0.10 -0.04 2.97 2.99 1d2jA19 ASP 235 H -0.10 -0.15 -0.10 -0.55 8.40 7.51 1d2jA19 ASP 235 HA -0.05 0.25 0.67 -0.75 4.63 4.75 1d2jA19 ASP 235 HB2 -0.03 0.06 0.03 -0.04 2.71 2.73 1d2jA19 ASP 235 HB3 -0.04 0.15 -0.59 -0.04 2.70 2.18 1d2jA19 ARG 236 H -0.10 0.07 -0.02 -0.55 8.46 7.85 1d2jA19 ARG 236 HA -0.15 -0.06 0.27 -0.75 4.34 3.65 1d2jA19 ARG 236 HB2 -0.05 0.05 -0.69 -0.04 1.90 1.17 1d2jA19 ARG 236 HB3 -0.04 0.06 0.25 -0.04 1.80 2.03 1d2jA19 ARG 236 HG2 -0.08 -0.08 0.02 -0.04 1.67 1.50 1d2jA19 ARG 236 HG3 -0.04 0.06 -0.04 -0.04 1.67 1.61 1d2jA19 ARG 236 HD2 -0.02 0.04 0.02 -0.04 3.22 3.23 1d2jA19 ARG 236 HD3 -0.02 0.00 0.10 -0.04 3.22 3.26 1d2jA19 GLU 237 H -0.14 -0.13 -0.33 -0.55 8.60 7.45 1d2jA19 GLU 237 HA 0.01 0.21 0.76 -0.75 4.29 4.52 1d2jA19 GLU 237 HB2 -0.03 0.24 -0.38 -0.04 2.09 1.88 1d2jA19 GLU 237 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.90 1d2jA19 GLU 237 HG2 0.03 0.11 0.02 -0.04 2.34 2.45 1d2jA19 GLU 237 HG3 0.02 0.03 -0.06 -0.04 2.34 2.29 1d2jA19 TYR 238 H 0.17 0.30 0.03 -0.55 8.29 8.24 1d2jA19 TYR 238 HA -0.01 -0.21 0.41 -0.75 4.56 3.99 1d2jA19 TYR 238 HB2 0.00 0.15 0.22 -0.04 3.06 3.39 1d2jA19 TYR 238 HB3 0.00 -0.04 0.22 -0.04 2.98 3.12 1d2jA19 TYR 238 HD2 -0.00 -0.01 0.06 -0.04 7.15 7.15 1d2jA19 TYR 238 HE2 -0.00 0.08 0.00 -0.04 6.85 6.89 1d2jA19 ASP 239 H -0.00 0.30 0.55 -0.55 8.40 8.71 1d2jA19 ASP 239 HA 0.06 0.19 0.48 -0.75 4.63 4.60 1d2jA19 ASP 239 HB2 -0.01 -0.07 0.23 -0.04 2.71 2.83 1d2jA19 ASP 239 HB3 0.04 0.02 -0.02 -0.04 2.70 2.71 1d2jA19 CYS 240 H 0.05 -0.18 -0.04 -0.55 8.50 7.78 1d2jA19 CYS 240 HA 0.11 0.35 0.49 -0.75 4.58 4.78 1d2jA19 CYS 240 HB2 0.08 -0.30 -0.01 -0.04 2.97 2.69 1d2jA19 CYS 240 HB3 0.14 0.03 -0.14 -0.04 2.97 2.97 1d2jA19 LYS 241 H 0.15 -0.17 -0.59 -0.55 8.42 7.25 1d2jA19 LYS 241 HA 0.13 0.05 0.34 -0.75 4.32 4.08 1d2jA19 LYS 241 HB2 0.06 0.18 -0.72 -0.04 1.87 1.36 1d2jA19 LYS 241 HB3 0.04 0.05 0.07 -0.04 1.79 1.90 1d2jA19 LYS 241 HG2 0.01 -0.09 0.07 -0.04 1.46 1.42 1d2jA19 LYS 241 HG3 0.05 0.09 -0.06 -0.04 1.46 1.50 1d2jA19 LYS 241 HD2 0.02 0.07 -0.01 -0.04 1.69 1.72 1d2jA19 LYS 241 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 1d2jA19 LYS 241 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1d2jA19 LYS 241 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1d2jA19 ASP 242 H 0.09 0.67 -0.76 -0.55 8.40 7.86 1d2jA19 ASP 242 HA 0.06 0.17 0.50 -0.75 4.63 4.60 1d2jA19 ASP 242 HB2 0.05 0.21 -0.07 -0.04 2.71 2.86 1d2jA19 ASP 242 HB3 0.07 -0.17 -0.16 -0.04 2.70 2.40 1d2jA19 LEU 243 H 0.18 -0.10 -0.98 -0.55 8.37 6.91 1d2jA19 LEU 243 HA 0.09 -0.19 0.27 -0.75 4.35 3.77 1d2jA19 LEU 243 HB2 0.07 0.23 0.36 -0.04 1.64 2.27 1d2jA19 LEU 243 HB3 0.08 0.10 0.05 -0.04 1.64 1.82 1d2jA19 LEU 243 HG 0.10 0.06 -0.75 -0.04 1.64 1.00 1d2jA19 LEU 243 HD13 0.11 0.00 -0.07 -0.04 0.93 0.93 1d2jA19 LEU 243 HD23 0.35 0.03 -0.11 -0.04 0.89 1.12 1d2jA19 SER 244 H -0.01 -0.33 0.00 -0.55 8.46 7.58 1d2jA19 SER 244 HA 0.06 0.28 0.49 -0.75 4.49 4.57 1d2jA19 SER 244 HB2 0.16 0.21 -0.32 -0.04 3.95 3.96 1d2jA19 SER 244 HB3 0.19 -0.19 -0.19 -0.04 3.93 3.69 1d2jA19 ASP 245 H -0.13 -0.26 0.09 -0.55 8.40 7.55 1d2jA19 ASP 245 HA -0.69 0.33 0.81 -0.75 4.63 4.32 1d2jA19 ASP 245 HB2 -0.36 0.06 0.06 -0.04 2.71 2.43 1d2jA19 ASP 245 HB3 -0.46 0.05 -0.04 -0.04 2.70 2.22 1d2jA19 GLU 246 H -0.18 -0.14 0.05 -0.55 8.60 7.79 1d2jA19 GLU 246 HA -0.15 0.32 0.89 -0.75 4.29 4.60 1d2jA19 GLU 246 HB2 -0.25 -0.04 0.09 -0.04 2.09 1.85 1d2jA19 GLU 246 HB3 -0.15 -0.18 0.15 -0.04 1.99 1.77 1d2jA19 GLU 246 HG2 -0.15 -0.18 0.14 -0.04 2.34 2.10 1d2jA19 GLU 246 HG3 -0.13 0.20 0.04 -0.04 2.34 2.40 1d2jA19 VAL 247 H -0.34 -0.02 0.01 -0.55 8.24 7.33 1d2jA19 VAL 247 HA -0.20 0.07 0.33 -0.75 4.13 3.58 1d2jA19 VAL 247 HB -0.47 -0.22 0.15 -0.04 2.12 1.54 1d2jA19 VAL 247 HG13 0.10 0.04 -0.06 -0.04 0.97 1.01 1d2jA19 VAL 247 HG23 -1.02 0.03 0.01 -0.04 0.95 -0.07 1d2jA19 GLY 248 H -0.08 0.02 0.34 -0.55 8.43 8.16 1d2jA19 GLY 248 HA2 -0.03 0.00 0.23 -0.51 4.01 3.71 1d2jA19 GLY 248 HA3 -0.03 0.20 0.75 -0.51 4.01 4.43 1d2jA19 CYS 249 H -0.07 0.14 0.20 -0.55 8.50 8.22 1d2jA19 CYS 249 HA -0.04 0.15 0.85 -0.75 4.58 4.78 1d2jA19 CYS 249 HB2 -0.08 0.01 0.06 -0.04 2.97 2.92 1d2jA19 CYS 249 HB3 -0.10 0.03 -0.37 -0.04 2.97 2.49 1d2jA19 VAL 250 H -0.03 0.21 0.08 -0.55 8.24 7.95 1d2jA19 VAL 250 HA -0.02 0.04 0.30 -0.75 4.13 3.70 1d2jA19 VAL 250 HB -0.04 0.13 -0.17 -0.04 2.12 2.01 1d2jA19 VAL 250 HG13 -0.02 0.00 0.12 -0.04 0.97 1.02 1d2jA19 VAL 250 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.83 1d2jA19 ASN 251 H -0.04 -0.11 -0.95 -0.55 8.53 6.89 1d2jA19 ASN 251 HA -0.04 0.14 0.25 -0.75 4.76 4.35 1d2jA19 ASN 251 HB2 -0.04 -0.12 -0.02 -0.04 2.88 2.66 1d2jA19 ASN 251 HB3 -0.03 0.06 0.01 -0.04 2.79 2.79 1d2jA19 ASN 251 HD21 -0.12 -0.06 -0.04 -0.04 7.03 6.77 1d2jA19 ASN 251 HD22 -0.05 0.08 0.00 -0.04 7.74 7.73