============================================================================= 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 4.551 6.327 5.906 -99.200 -91.000 HIS 18 0.900 -4.619 -0.292 5.296 -99.200 -91.000 TYR 27 0.840 4.547 10.312 17.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2jA11 VAL 212 HA -0.02 -0.11 0.12 -0.75 4.13 3.37 1d2jA11 VAL 212 HB -0.00 0.18 0.02 -0.04 2.12 2.27 1d2jA11 VAL 212 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 1d2jA11 VAL 212 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 1d2jA11 ALA 213 H -0.03 0.26 0.00 -0.55 8.40 8.08 1d2jA11 ALA 213 HA -0.04 0.27 0.76 -0.75 4.34 4.58 1d2jA11 ALA 213 HB3 -0.05 -0.02 -0.02 -0.04 1.41 1.27 1d2jA11 THR 214 H -0.04 -0.02 0.14 -0.55 8.28 7.82 1d2jA11 THR 214 HA -0.03 0.29 0.82 -0.75 4.39 4.72 1d2jA11 THR 214 HB -0.03 -0.05 0.02 -0.04 4.32 4.22 1d2jA11 THR 214 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 1d2jA11 CYS 215 H -0.05 -0.17 0.09 -0.55 8.50 7.83 1d2jA11 CYS 215 HA -0.05 0.28 0.86 -0.75 4.58 4.92 1d2jA11 CYS 215 HB2 -0.10 0.02 -0.02 -0.04 2.97 2.82 1d2jA11 CYS 215 HB3 -0.04 0.09 0.01 -0.04 2.97 2.99 1d2jA11 ARG 216 H -0.10 -0.07 0.13 -0.55 8.46 7.86 1d2jA11 ARG 216 HA -0.10 0.37 0.88 -0.75 4.34 4.74 1d2jA11 ARG 216 HB2 -0.17 -0.21 0.02 -0.04 1.90 1.50 1d2jA11 ARG 216 HB3 -0.20 0.15 0.08 -0.04 1.80 1.78 1d2jA11 ARG 216 HG2 -0.33 -0.17 -0.10 -0.04 1.67 1.03 1d2jA11 ARG 216 HG3 -1.41 -0.03 -0.05 -0.04 1.67 0.14 1d2jA11 ARG 216 HD2 -0.28 0.09 -0.08 -0.04 3.22 2.91 1d2jA11 ARG 216 HD3 -0.19 0.21 -0.78 -0.04 3.22 2.43 1d2jA11 PRO 217 HA -0.01 0.15 0.46 -0.51 4.44 4.52 1d2jA11 PRO 217 HB2 0.00 0.07 0.14 -0.04 2.28 2.45 1d2jA11 PRO 217 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1d2jA11 PRO 217 HG2 0.01 0.05 -0.02 -0.04 2.03 2.03 1d2jA11 PRO 217 HG3 -0.00 0.07 0.05 -0.04 2.03 2.10 1d2jA11 PRO 217 HD2 -0.02 0.06 0.13 -0.04 3.68 3.80 1d2jA11 PRO 217 HD3 -0.03 0.20 0.19 -0.04 3.65 3.97 1d2jA11 ASP 218 H -0.01 -0.25 -0.67 -0.55 8.40 6.92 1d2jA11 ASP 218 HA 0.03 0.34 0.42 -0.75 4.63 4.65 1d2jA11 ASP 218 HB2 0.03 -0.07 -0.58 -0.04 2.71 2.06 1d2jA11 ASP 218 HB3 0.06 -0.09 0.05 -0.04 2.70 2.68 1d2jA11 GLU 219 H -0.00 -0.02 -0.07 -0.55 8.60 7.96 1d2jA11 GLU 219 HA 0.15 -0.05 0.55 -0.75 4.29 4.18 1d2jA11 GLU 219 HB2 0.03 0.13 -0.10 -0.04 2.09 2.12 1d2jA11 GLU 219 HB3 -0.10 -0.14 0.10 -0.04 1.99 1.81 1d2jA11 GLU 219 HG2 0.01 0.30 -0.28 -0.04 2.34 2.34 1d2jA11 GLU 219 HG3 -0.01 -0.16 0.11 -0.04 2.34 2.24 1d2jA11 PHE 220 H 0.18 0.41 0.40 -0.55 8.34 8.77 1d2jA11 PHE 220 HA 0.02 0.33 0.86 -0.75 4.62 5.07 1d2jA11 PHE 220 HB2 0.03 0.05 -0.03 -0.04 3.15 3.16 1d2jA11 PHE 220 HB3 0.03 -0.10 0.04 -0.04 3.06 2.99 1d2jA11 PHE 220 HD2 0.02 0.02 -0.07 -0.04 7.28 7.20 1d2jA11 PHE 220 HE2 0.01 -0.14 -0.32 -0.04 7.38 6.89 1d2jA11 PHE 220 HZ 0.00 0.17 -0.14 -0.04 7.32 7.32 1d2jA11 GLN 221 H -1.62 0.22 0.02 -0.55 8.47 6.54 1d2jA11 GLN 221 HA -0.31 0.27 1.11 -0.75 4.36 4.68 1d2jA11 GLN 221 HB2 -0.40 -0.02 0.13 -0.04 2.15 1.82 1d2jA11 GLN 221 HB3 -0.25 0.07 0.04 -0.04 2.02 1.84 1d2jA11 GLN 221 HG2 -0.12 0.09 -0.13 -0.04 2.40 2.20 1d2jA11 GLN 221 HG3 -0.14 -0.03 -0.25 -0.04 2.39 1.93 1d2jA11 GLN 221 HE21 -0.04 -0.08 -0.59 -0.04 6.97 6.21 1d2jA11 GLN 221 HE22 0.02 0.38 -0.54 -0.04 7.69 7.51 1d2jA11 CYS 222 H -0.25 0.15 -0.13 -0.55 8.50 7.72 1d2jA11 CYS 222 HA 0.00 -0.12 0.24 -0.75 4.58 3.94 1d2jA11 CYS 222 HB2 -0.04 -0.01 -0.00 -0.04 2.97 2.88 1d2jA11 CYS 222 HB3 0.03 -0.01 -0.04 -0.04 2.97 2.91 1d2jA11 SER 223 H 0.01 0.07 0.17 -0.55 8.46 8.15 1d2jA11 SER 223 HA -0.06 0.14 0.41 -0.75 4.49 4.22 1d2jA11 SER 223 HB2 0.03 -0.01 0.22 -0.04 3.95 4.14 1d2jA11 SER 223 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 1d2jA11 ASP 224 H -0.01 -0.06 -0.40 -0.55 8.40 7.38 1d2jA11 ASP 224 HA -0.01 0.07 0.31 -0.75 4.63 4.25 1d2jA11 ASP 224 HB2 0.00 -0.07 0.03 -0.04 2.71 2.64 1d2jA11 ASP 224 HB3 -0.00 -0.04 -0.14 -0.04 2.70 2.48 1d2jA11 GLY 225 H -0.05 0.41 -0.75 -0.55 8.43 7.49 1d2jA11 GLY 225 HA2 -0.05 0.03 0.23 -0.51 4.01 3.70 1d2jA11 GLY 225 HA3 -0.03 0.16 0.87 -0.51 4.01 4.50 1d2jA11 ASN 226 H -0.08 0.44 0.12 -0.55 8.53 8.46 1d2jA11 ASN 226 HA -0.03 0.19 0.68 -0.75 4.76 4.84 1d2jA11 ASN 226 HB2 -0.01 0.18 -0.23 -0.04 2.88 2.78 1d2jA11 ASN 226 HB3 -0.01 -0.14 -0.12 -0.04 2.79 2.47 1d2jA11 ASN 226 HD21 0.01 0.04 0.08 -0.04 7.03 7.13 1d2jA11 ASN 226 HD22 -0.00 0.08 0.06 -0.04 7.74 7.84 1d2jA11 CYS 227 H -0.02 0.24 0.21 -0.55 8.50 8.38 1d2jA11 CYS 227 HA -0.08 0.36 1.16 -0.75 4.58 5.26 1d2jA11 CYS 227 HB2 -0.04 0.09 0.21 -0.04 2.97 3.18 1d2jA11 CYS 227 HB3 -0.05 0.03 -0.01 -0.04 2.97 2.90 1d2jA11 ILE 228 H 0.08 0.43 0.29 -0.55 8.25 8.50 1d2jA11 ILE 228 HA 0.07 0.20 0.74 -0.75 4.18 4.44 1d2jA11 ILE 228 HB 0.13 0.07 -0.03 -0.04 1.89 2.01 1d2jA11 ILE 228 HG12 0.49 -0.06 -0.20 -0.04 1.49 1.67 1d2jA11 ILE 228 HG13 0.28 -0.03 -0.26 -0.04 1.21 1.16 1d2jA11 ILE 228 HG23 0.11 -0.01 -0.53 -0.04 0.93 0.46 1d2jA11 ILE 228 HD13 0.14 -0.01 -0.19 -0.04 0.88 0.78 1d2jA11 HIS 229 H 0.16 0.23 0.15 -0.55 8.41 8.40 1d2jA11 HIS 229 HA 0.05 0.07 0.61 -0.75 4.63 4.61 1d2jA11 HIS 229 HB2 0.03 0.07 0.19 -0.04 3.26 3.51 1d2jA11 HIS 229 HB3 0.03 -0.05 0.13 -0.04 3.20 3.26 1d2jA11 HIS 229 HD2 0.02 0.06 0.01 -0.04 6.97 7.01 1d2jA11 HIS 229 HE1 0.02 0.08 -0.04 -0.04 7.75 7.77 1d2jA11 GLY 230 H 0.27 0.27 0.21 -0.55 8.43 8.64 1d2jA11 GLY 230 HA2 0.04 0.03 0.29 -0.51 4.01 3.86 1d2jA11 GLY 230 HA3 0.05 0.17 0.36 -0.51 4.01 4.08 1d2jA11 SER 231 H -0.07 -0.04 -1.03 -0.55 8.46 6.78 1d2jA11 SER 231 HA -0.10 0.12 0.37 -0.75 4.49 4.13 1d2jA11 SER 231 HB2 -0.24 -0.11 0.03 -0.04 3.95 3.59 1d2jA11 SER 231 HB3 -0.08 0.06 -0.06 -0.04 3.93 3.81 1d2jA11 ARG 232 H 0.01 0.33 -0.47 -0.55 8.46 7.78 1d2jA11 ARG 232 HA -0.01 0.24 0.64 -0.75 4.34 4.46 1d2jA11 ARG 232 HB2 0.03 -0.02 -0.00 -0.04 1.90 1.87 1d2jA11 ARG 232 HB3 0.03 -0.12 0.03 -0.04 1.80 1.70 1d2jA11 ARG 232 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1d2jA11 ARG 232 HG3 0.00 0.09 -0.04 -0.04 1.67 1.68 1d2jA11 ARG 232 HD2 0.04 -0.05 0.00 -0.04 3.22 3.17 1d2jA11 ARG 232 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.17 1d2jA11 GLN 233 H -0.02 0.73 -0.47 -0.55 8.47 8.16 1d2jA11 GLN 233 HA -0.08 -0.13 0.35 -0.75 4.36 3.74 1d2jA11 GLN 233 HB2 -0.03 0.14 0.29 -0.04 2.15 2.51 1d2jA11 GLN 233 HB3 -0.05 0.07 0.01 -0.04 2.02 2.01 1d2jA11 GLN 233 HG2 -0.14 0.00 0.05 -0.04 2.40 2.26 1d2jA11 GLN 233 HG3 -0.15 -0.11 0.05 -0.04 2.39 2.14 1d2jA11 GLN 233 HE21 -0.07 -0.01 0.01 -0.04 6.97 6.85 1d2jA11 GLN 233 HE22 -0.03 0.04 0.02 -0.04 7.69 7.67 1d2jA11 CYS 234 H -0.09 0.06 0.03 -0.55 8.50 7.96 1d2jA11 CYS 234 HA -0.03 -0.29 0.37 -0.75 4.58 3.88 1d2jA11 CYS 234 HB2 -0.04 0.28 -0.12 -0.04 2.97 3.05 1d2jA11 CYS 234 HB3 -0.03 -0.23 0.18 -0.04 2.97 2.85 1d2jA11 ASP 235 H -0.00 -0.16 -0.06 -0.55 8.40 7.63 1d2jA11 ASP 235 HA -0.01 0.31 0.69 -0.75 4.63 4.87 1d2jA11 ASP 235 HB2 -0.02 0.09 -0.00 -0.04 2.71 2.74 1d2jA11 ASP 235 HB3 -0.01 0.11 -0.52 -0.04 2.70 2.24 1d2jA11 ARG 236 H 0.01 -0.15 -0.04 -0.55 8.46 7.72 1d2jA11 ARG 236 HA 0.01 -0.11 0.29 -0.75 4.34 3.78 1d2jA11 ARG 236 HB2 -0.01 -0.00 -0.49 -0.04 1.90 1.36 1d2jA11 ARG 236 HB3 -0.04 0.27 0.36 -0.04 1.80 2.35 1d2jA11 ARG 236 HG2 -0.05 0.02 0.15 -0.04 1.67 1.75 1d2jA11 ARG 236 HG3 -0.01 -0.23 0.06 -0.04 1.67 1.46 1d2jA11 ARG 236 HD2 -0.02 0.04 0.03 -0.04 3.22 3.22 1d2jA11 ARG 236 HD3 -0.02 0.05 0.00 -0.04 3.22 3.21 1d2jA11 GLU 237 H 0.01 -0.14 -0.18 -0.55 8.60 7.75 1d2jA11 GLU 237 HA -0.23 0.20 0.65 -0.75 4.29 4.16 1d2jA11 GLU 237 HB2 -0.06 0.23 -0.20 -0.04 2.09 2.01 1d2jA11 GLU 237 HB3 -0.02 -0.05 -0.13 -0.04 1.99 1.75 1d2jA11 GLU 237 HG2 -0.02 0.05 -0.09 -0.04 2.34 2.25 1d2jA11 GLU 237 HG3 0.00 -0.13 -0.37 -0.04 2.34 1.80 1d2jA11 TYR 238 H -0.53 0.29 0.04 -0.55 8.29 7.54 1d2jA11 TYR 238 HA 0.01 -0.24 0.43 -0.75 4.56 4.01 1d2jA11 TYR 238 HB2 0.01 0.18 0.24 -0.04 3.06 3.45 1d2jA11 TYR 238 HB3 0.02 -0.12 0.12 -0.04 2.98 2.96 1d2jA11 TYR 238 HD2 0.00 -0.09 0.06 -0.04 7.15 7.08 1d2jA11 TYR 238 HE2 0.00 -0.00 0.01 -0.04 6.85 6.82 1d2jA11 ASP 239 H 0.12 0.06 0.45 -0.55 8.40 8.48 1d2jA11 ASP 239 HA 0.07 0.21 0.46 -0.75 4.63 4.62 1d2jA11 ASP 239 HB2 0.07 -0.13 0.21 -0.04 2.71 2.82 1d2jA11 ASP 239 HB3 0.09 -0.01 -0.03 -0.04 2.70 2.71 1d2jA11 CYS 240 H 0.13 -0.15 -0.04 -0.55 8.50 7.88 1d2jA11 CYS 240 HA 0.10 0.23 0.38 -0.75 4.58 4.54 1d2jA11 CYS 240 HB2 0.13 -0.30 0.01 -0.04 2.97 2.77 1d2jA11 CYS 240 HB3 0.11 0.10 -0.17 -0.04 2.97 2.97 1d2jA11 LYS 241 H 0.14 -0.10 -0.79 -0.55 8.42 7.11 1d2jA11 LYS 241 HA 0.16 0.09 0.32 -0.75 4.32 4.13 1d2jA11 LYS 241 HB2 0.06 0.14 -0.72 -0.04 1.87 1.31 1d2jA11 LYS 241 HB3 0.05 0.04 0.02 -0.04 1.79 1.86 1d2jA11 LYS 241 HG2 0.09 -0.04 0.04 -0.04 1.46 1.51 1d2jA11 LYS 241 HG3 0.07 0.09 -0.10 -0.04 1.46 1.48 1d2jA11 LYS 241 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 1d2jA11 LYS 241 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 1d2jA11 LYS 241 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.97 1d2jA11 LYS 241 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1d2jA11 ASP 242 H 0.04 0.75 -0.58 -0.55 8.40 8.06 1d2jA11 ASP 242 HA -0.01 0.18 0.54 -0.75 4.63 4.59 1d2jA11 ASP 242 HB2 0.02 0.06 0.07 -0.04 2.71 2.82 1d2jA11 ASP 242 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 1d2jA11 LEU 243 H -0.05 -0.10 -1.00 -0.55 8.37 6.67 1d2jA11 LEU 243 HA -0.17 -0.23 0.25 -0.75 4.35 3.45 1d2jA11 LEU 243 HB2 -0.08 0.32 0.27 -0.04 1.64 2.11 1d2jA11 LEU 243 HB3 -0.16 0.06 0.00 -0.04 1.64 1.51 1d2jA11 LEU 243 HG -0.13 -0.01 -0.74 -0.04 1.64 0.71 1d2jA11 LEU 243 HD13 -0.16 0.03 -0.06 -0.04 0.93 0.70 1d2jA11 LEU 243 HD23 -0.61 0.01 -0.05 -0.04 0.89 0.19 1d2jA11 SER 244 H 0.03 -0.25 -0.01 -0.55 8.46 7.68 1d2jA11 SER 244 HA 0.13 0.28 0.41 -0.75 4.49 4.56 1d2jA11 SER 244 HB2 0.10 0.38 -0.15 -0.04 3.95 4.24 1d2jA11 SER 244 HB3 0.24 -0.20 -0.18 -0.04 3.93 3.75 1d2jA11 ASP 245 H 0.13 -0.15 0.11 -0.55 8.40 7.93 1d2jA11 ASP 245 HA -1.47 0.26 0.54 -0.75 4.63 3.21 1d2jA11 ASP 245 HB2 -0.25 0.13 0.01 -0.04 2.71 2.57 1d2jA11 ASP 245 HB3 0.12 0.01 0.04 -0.04 2.70 2.82 1d2jA11 GLU 246 H -0.03 -0.18 0.01 -0.55 8.60 7.85 1d2jA11 GLU 246 HA -0.08 0.39 0.79 -0.75 4.29 4.63 1d2jA11 GLU 246 HB2 0.01 -0.11 0.10 -0.04 2.09 2.05 1d2jA11 GLU 246 HB3 -0.06 0.05 0.13 -0.04 1.99 2.07 1d2jA11 GLU 246 HG2 -0.02 0.24 0.01 -0.04 2.34 2.52 1d2jA11 GLU 246 HG3 0.05 -0.15 0.19 -0.04 2.34 2.38 1d2jA11 VAL 247 H 0.12 -0.01 0.09 -0.55 8.24 7.89 1d2jA11 VAL 247 HA 0.30 0.04 0.32 -0.75 4.13 4.04 1d2jA11 VAL 247 HB -0.35 -0.15 0.13 -0.04 2.12 1.71 1d2jA11 VAL 247 HG13 -0.12 0.01 -0.32 -0.04 0.97 0.50 1d2jA11 VAL 247 HG23 -0.78 0.08 0.02 -0.04 0.95 0.23 1d2jA11 GLY 248 H 0.06 -0.17 -0.17 -0.55 8.43 7.60 1d2jA11 GLY 248 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 1d2jA11 GLY 248 HA3 -0.01 0.23 0.85 -0.51 4.01 4.58 1d2jA11 CYS 249 H 0.01 -0.21 -0.36 -0.55 8.50 7.39 1d2jA11 CYS 249 HA -0.01 0.24 0.46 -0.75 4.58 4.51 1d2jA11 CYS 249 HB2 -0.04 0.09 0.22 -0.04 2.97 3.20 1d2jA11 CYS 249 HB3 -0.02 -0.29 0.21 -0.04 2.97 2.83 1d2jA11 VAL 250 H -0.01 0.10 0.10 -0.55 8.24 7.88 1d2jA11 VAL 250 HA -0.00 0.21 0.41 -0.75 4.13 3.99 1d2jA11 VAL 250 HB -0.01 0.02 0.05 -0.04 2.12 2.13 1d2jA11 VAL 250 HG13 -0.01 0.02 0.05 -0.04 0.97 0.99 1d2jA11 VAL 250 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 1d2jA11 ASN 251 H 0.01 -0.22 -0.97 -0.55 8.53 6.81 1d2jA11 ASN 251 HA 0.01 0.01 -0.02 -0.75 4.76 4.01 1d2jA11 ASN 251 HB2 0.06 0.13 0.01 -0.04 2.88 3.04 1d2jA11 ASN 251 HB3 0.07 -0.34 -0.03 -0.04 2.79 2.44 1d2jA11 ASN 251 HD21 0.13 -0.02 -0.08 -0.04 7.03 7.03 1d2jA11 ASN 251 HD22 0.06 0.19 -0.09 -0.04 7.74 7.86