============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 5 0.900 -10.281 0.251 -3.080 -99.200 -91.000 TRP 17 1.040 11.074 4.966 1.494 -99.200 -91.000 TRP6 17 1.020 9.627 5.763 -0.239 -99.200 -91.000 TRP 25 1.040 6.868 1.892 0.788 -99.200 -91.000 TRP6 25 1.020 6.102 -0.215 1.630 -99.200 -91.000 TYR 35 0.840 -17.678 -3.046 -1.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k91A6 GLY 220 H -0.00 0.17 0.11 -0.55 8.43 8.16 1k91A6 GLY 220 HA2 -0.01 -0.05 0.15 -0.51 4.01 3.59 1k91A6 GLY 220 HA3 -0.01 -0.06 0.21 -0.51 4.01 3.64 1k91A6 LYS 221 H 0.02 0.26 0.21 -0.55 8.42 8.35 1k91A6 LYS 221 HA 0.02 0.19 0.62 -0.75 4.32 4.40 1k91A6 LYS 221 HB2 0.01 -0.10 -0.00 -0.04 1.87 1.74 1k91A6 LYS 221 HB3 0.06 0.02 0.07 -0.04 1.79 1.90 1k91A6 LYS 221 HG2 0.03 0.07 0.13 -0.04 1.46 1.65 1k91A6 LYS 221 HG3 0.01 0.08 0.17 -0.04 1.46 1.69 1k91A6 LYS 221 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1k91A6 LYS 221 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1k91A6 LYS 221 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1k91A6 LYS 221 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1k91A6 PRO 222 HA 0.03 0.08 0.50 -0.51 4.44 4.54 1k91A6 PRO 222 HB2 -0.05 -0.08 0.11 -0.04 2.28 2.22 1k91A6 PRO 222 HB3 -0.02 0.01 0.15 -0.04 2.02 2.11 1k91A6 PRO 222 HG2 0.01 0.17 0.14 -0.04 2.03 2.30 1k91A6 PRO 222 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 1k91A6 PRO 222 HD2 0.03 0.17 0.23 -0.04 3.68 4.07 1k91A6 PRO 222 HD3 0.02 0.12 0.23 -0.04 3.65 3.98 1k91A6 GLU 223 H -0.22 0.12 0.18 -0.55 8.60 8.13 1k91A6 GLU 223 HA -0.93 0.07 0.45 -0.75 4.29 3.12 1k91A6 GLU 223 HB2 -1.27 0.02 -0.01 -0.04 2.09 0.78 1k91A6 GLU 223 HB3 -0.81 0.03 0.12 -0.04 1.99 1.29 1k91A6 GLU 223 HG2 -0.35 -0.04 0.14 -0.04 2.34 2.05 1k91A6 GLU 223 HG3 -0.38 0.02 0.05 -0.04 2.34 2.00 1k91A6 HIS 224 H -0.20 0.05 -0.25 -0.55 8.41 7.47 1k91A6 HIS 224 HA -0.04 0.06 0.94 -0.75 4.63 4.84 1k91A6 HIS 224 HB2 -0.05 -0.02 -0.05 -0.04 3.26 3.10 1k91A6 HIS 224 HB3 -0.04 0.12 0.14 -0.04 3.20 3.38 1k91A6 HIS 224 HD2 -0.08 0.06 -0.08 -0.04 6.97 6.83 1k91A6 HIS 224 HE1 -0.07 0.01 -0.04 -0.04 7.75 7.60 1k91A6 ILE 225 H 0.08 0.54 0.32 -0.55 8.25 8.63 1k91A6 ILE 225 HA 0.02 0.13 0.72 -0.75 4.18 4.30 1k91A6 ILE 225 HB 0.03 -0.03 -0.04 -0.04 1.89 1.81 1k91A6 ILE 225 HG12 0.03 0.08 0.03 -0.04 1.49 1.60 1k91A6 ILE 225 HG13 0.05 -0.07 -0.50 -0.04 1.21 0.65 1k91A6 ILE 225 HG23 0.01 0.07 0.03 -0.04 0.93 1.00 1k91A6 ILE 225 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 1k91A6 PRO 226 HA -0.05 0.16 0.74 -0.51 4.44 4.78 1k91A6 PRO 226 HB2 -0.06 0.04 -0.02 -0.04 2.28 2.20 1k91A6 PRO 226 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 1k91A6 PRO 226 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.96 1k91A6 PRO 226 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 1k91A6 PRO 226 HD2 -0.00 0.09 0.19 -0.04 3.68 3.91 1k91A6 PRO 226 HD3 -0.00 0.13 0.19 -0.04 3.65 3.93 1k91A6 ASP 227 H -0.07 0.55 0.08 -0.55 8.40 8.41 1k91A6 ASP 227 HA -0.01 0.19 0.81 -0.75 4.63 4.86 1k91A6 ASP 227 HB2 -0.02 0.06 -0.35 -0.04 2.71 2.36 1k91A6 ASP 227 HB3 -0.02 0.03 0.01 -0.04 2.70 2.68 1k91A6 PRO 228 HA 0.00 0.13 0.42 -0.51 4.44 4.48 1k91A6 PRO 228 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 1k91A6 PRO 228 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 1k91A6 PRO 228 HG2 0.01 0.02 -0.03 -0.04 2.03 1.99 1k91A6 PRO 228 HG3 0.00 0.05 0.00 -0.04 2.03 2.04 1k91A6 PRO 228 HD2 0.00 0.09 0.14 -0.04 3.68 3.88 1k91A6 PRO 228 HD3 -0.01 0.23 -0.25 -0.04 3.65 3.58 1k91A6 ASP 229 H 0.02 0.04 -0.36 -0.55 8.40 7.55 1k91A6 ASP 229 HA 0.03 0.15 0.56 -0.75 4.63 4.61 1k91A6 ASP 229 HB2 0.02 -0.03 0.03 -0.04 2.71 2.69 1k91A6 ASP 229 HB3 0.02 -0.01 -0.04 -0.04 2.70 2.63 1k91A6 ALA 230 H 0.07 0.16 -0.46 -0.55 8.40 7.62 1k91A6 ALA 230 HA 0.10 0.03 0.37 -0.75 4.34 4.09 1k91A6 ALA 230 HB3 0.23 0.00 0.05 -0.04 1.41 1.65 1k91A6 LYS 231 H 0.08 0.19 0.14 -0.55 8.42 8.28 1k91A6 LYS 231 HA -0.03 0.09 0.69 -0.75 4.32 4.33 1k91A6 LYS 231 HB2 -0.09 -0.06 0.04 -0.04 1.87 1.72 1k91A6 LYS 231 HB3 -0.18 0.10 -0.04 -0.04 1.79 1.63 1k91A6 LYS 231 HG2 -0.05 -0.05 -0.01 -0.04 1.46 1.30 1k91A6 LYS 231 HG3 -0.03 0.02 0.07 -0.04 1.46 1.48 1k91A6 LYS 231 HD2 0.02 0.22 -0.53 -0.04 1.69 1.36 1k91A6 LYS 231 HD3 -0.01 -0.07 -0.09 -0.04 1.68 1.47 1k91A6 LYS 231 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.84 1k91A6 LYS 231 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 1k91A6 LYS 232 H -0.72 0.11 0.05 -0.55 8.42 7.30 1k91A6 LYS 232 HA -3.49 0.07 0.38 -0.75 4.32 0.52 1k91A6 LYS 232 HB2 -1.19 0.00 0.09 -0.04 1.87 0.74 1k91A6 LYS 232 HB3 -0.75 -0.00 0.08 -0.04 1.79 1.08 1k91A6 LYS 232 HG2 -0.30 -0.04 0.02 -0.04 1.46 1.10 1k91A6 LYS 232 HG3 -0.33 0.10 -0.27 -0.04 1.46 0.92 1k91A6 LYS 232 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.58 1k91A6 LYS 232 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.53 1k91A6 LYS 232 HE2 0.07 -0.02 0.03 -0.04 2.99 3.02 1k91A6 LYS 232 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 1k91A6 PRO 233 HA -0.23 0.12 0.46 -0.51 4.44 4.28 1k91A6 PRO 233 HB2 0.08 -0.11 -0.22 -0.04 2.28 2.00 1k91A6 PRO 233 HB3 -0.04 0.07 0.04 -0.04 2.02 2.06 1k91A6 PRO 233 HG2 0.22 0.03 0.03 -0.04 2.03 2.28 1k91A6 PRO 233 HG3 -0.16 0.10 0.06 -0.04 2.03 1.99 1k91A6 PRO 233 HD2 -1.05 0.05 0.19 -0.04 3.68 2.83 1k91A6 PRO 233 HD3 -1.91 0.17 0.20 -0.04 3.65 2.07 1k91A6 GLU 234 H -0.08 0.17 0.17 -0.55 8.60 8.32 1k91A6 GLU 234 HA -0.03 0.15 0.56 -0.75 4.29 4.21 1k91A6 GLU 234 HB2 -0.05 -0.00 0.16 -0.04 2.09 2.16 1k91A6 GLU 234 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.94 1k91A6 GLU 234 HG2 -0.03 0.03 0.10 -0.04 2.34 2.40 1k91A6 GLU 234 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 1k91A6 ASP 235 H 0.02 -0.01 -0.35 -0.55 8.40 7.51 1k91A6 ASP 235 HA 0.02 0.21 0.67 -0.75 4.63 4.77 1k91A6 ASP 235 HB2 0.03 -0.05 0.01 -0.04 2.71 2.66 1k91A6 ASP 235 HB3 0.02 0.01 0.14 -0.04 2.70 2.83 1k91A6 TRP 236 H 0.18 0.33 -0.37 -0.55 7.97 7.56 1k91A6 TRP 236 HA -0.03 0.08 0.71 -0.75 4.62 4.62 1k91A6 TRP 236 HB2 -0.19 0.03 0.12 -0.04 3.23 3.15 1k91A6 TRP 236 HB3 -0.09 0.06 0.01 -0.04 3.23 3.17 1k91A6 TRP 236 HD1 0.02 -0.02 -0.09 -0.04 7.22 7.09 1k91A6 TRP 236 HE1 0.12 0.46 -0.09 -0.04 10.20 10.64 1k91A6 TRP 236 HE3 0.03 0.01 0.05 -0.04 7.59 7.64 1k91A6 TRP 236 HZ2 0.14 0.20 -0.73 -0.04 7.44 7.01 1k91A6 TRP 236 HZ3 0.15 0.02 -0.00 -0.04 7.13 7.25 1k91A6 TRP 236 HH2 0.13 0.07 -0.06 -0.04 7.19 7.29 1k91A6 ASP 237 H -1.28 0.20 -0.04 -0.55 8.40 6.74 1k91A6 ASP 237 HA -0.25 0.21 0.74 -0.75 4.63 4.57 1k91A6 ASP 237 HB2 -0.40 0.00 0.12 -0.04 2.71 2.40 1k91A6 ASP 237 HB3 -0.23 -0.02 0.03 -0.04 2.70 2.44 1k91A6 GLU 238 H -0.24 0.33 0.03 -0.55 8.60 8.17 1k91A6 GLU 238 HA -0.21 0.21 0.41 -0.75 4.29 3.94 1k91A6 GLU 238 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.14 1k91A6 GLU 238 HB3 0.07 0.04 0.04 -0.04 1.99 2.10 1k91A6 GLU 238 HG2 0.44 0.17 0.05 -0.04 2.34 2.96 1k91A6 GLU 238 HG3 0.15 -0.03 -0.02 -0.04 2.34 2.40 1k91A6 GLU 239 H -0.12 0.10 -0.22 -0.55 8.60 7.81 1k91A6 GLU 239 HA -0.05 0.13 0.39 -0.75 4.29 4.01 1k91A6 GLU 239 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.03 1k91A6 GLU 239 HB3 -0.07 0.03 -0.06 -0.04 1.99 1.86 1k91A6 GLU 239 HG2 -0.03 0.05 0.13 -0.04 2.34 2.44 1k91A6 GLU 239 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.30 1k91A6 MET 240 H -0.20 0.16 -0.60 -0.55 8.47 7.28 1k91A6 MET 240 HA -0.09 0.16 0.80 -0.75 4.52 4.63 1k91A6 MET 240 HB2 -0.21 -0.06 0.04 -0.04 2.15 1.87 1k91A6 MET 240 HB3 -0.18 0.02 -0.08 -0.04 2.03 1.75 1k91A6 MET 240 HG2 -0.09 0.02 -0.14 -0.04 2.63 2.38 1k91A6 MET 240 HG3 -0.10 -0.03 -0.04 -0.04 2.56 2.35 1k91A6 MET 240 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.98 1k91A6 ASP 241 H -0.35 0.40 0.22 -0.55 8.40 8.13 1k91A6 ASP 241 HA -0.09 0.20 0.86 -0.75 4.63 4.85 1k91A6 ASP 241 HB2 -0.61 -0.05 -0.06 -0.04 2.71 1.95 1k91A6 ASP 241 HB3 -1.23 -0.02 -0.08 -0.04 2.70 1.33 1k91A6 GLY 242 H -0.11 0.13 0.22 -0.55 8.43 8.12 1k91A6 GLY 242 HA2 0.09 0.09 0.31 -0.51 4.01 3.99 1k91A6 GLY 242 HA3 0.15 0.11 0.69 -0.51 4.01 4.44 1k91A6 GLU 243 H 0.21 0.19 0.17 -0.55 8.60 8.63 1k91A6 GLU 243 HA 0.31 0.01 0.67 -0.75 4.29 4.53 1k91A6 GLU 243 HB2 0.11 -0.03 0.14 -0.04 2.09 2.28 1k91A6 GLU 243 HB3 0.08 0.12 -0.10 -0.04 1.99 2.06 1k91A6 GLU 243 HG2 0.12 0.02 0.08 -0.04 2.34 2.51 1k91A6 GLU 243 HG3 0.11 -0.04 0.04 -0.04 2.34 2.41 1k91A6 TRP 244 H 0.24 0.09 0.14 -0.55 7.97 7.89 1k91A6 TRP 244 HA -0.73 0.12 0.69 -0.75 4.62 3.95 1k91A6 TRP 244 HB2 -2.00 -0.03 0.08 -0.04 3.23 1.24 1k91A6 TRP 244 HB3 -0.55 -0.02 0.06 -0.04 3.23 2.67 1k91A6 TRP 244 HD1 -1.68 -0.01 0.03 -0.04 7.22 5.52 1k91A6 TRP 244 HE1 -0.32 -0.00 -0.02 -0.04 10.20 9.82 1k91A6 TRP 244 HE3 -0.23 0.00 -0.17 -0.04 7.59 7.15 1k91A6 TRP 244 HZ2 -0.14 0.01 -0.12 -0.04 7.44 7.15 1k91A6 TRP 244 HZ3 -0.12 0.07 -0.23 -0.04 7.13 6.81 1k91A6 TRP 244 HH2 -0.10 -0.06 -0.41 -0.04 7.19 6.58 1k91A6 GLU 245 H -0.92 0.21 0.12 -0.55 8.60 7.47 1k91A6 GLU 245 HA -0.53 0.17 0.80 -0.75 4.29 3.97 1k91A6 GLU 245 HB2 -0.35 -0.04 0.09 -0.04 2.09 1.75 1k91A6 GLU 245 HB3 -0.33 0.08 0.01 -0.04 1.99 1.71 1k91A6 GLU 245 HG2 -0.16 0.01 -0.07 -0.04 2.34 2.08 1k91A6 GLU 245 HG3 -0.13 0.02 -0.33 -0.04 2.34 1.85 1k91A6 PRO 246 HA -1.58 0.05 0.39 -0.51 4.44 2.79 1k91A6 PRO 246 HB2 -0.29 0.13 0.06 -0.04 2.28 2.15 1k91A6 PRO 246 HB3 -0.66 -0.02 0.01 -0.04 2.02 1.31 1k91A6 PRO 246 HG2 -0.29 0.01 0.02 -0.04 2.03 1.73 1k91A6 PRO 246 HG3 -0.26 0.04 0.02 -0.04 2.03 1.78 1k91A6 PRO 246 HD2 -0.42 0.07 0.19 -0.04 3.68 3.48 1k91A6 PRO 246 HD3 -0.63 0.15 0.10 -0.04 3.65 3.23 1k91A6 PRO 247 HA -0.14 0.12 0.56 -0.51 4.44 4.48 1k91A6 PRO 247 HB2 -0.04 0.12 0.18 -0.04 2.28 2.50 1k91A6 PRO 247 HB3 -0.03 0.02 0.14 -0.04 2.02 2.11 1k91A6 PRO 247 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 1k91A6 PRO 247 HG3 0.08 0.03 0.08 -0.04 2.03 2.18 1k91A6 PRO 247 HD2 -0.05 0.10 0.20 -0.04 3.68 3.88 1k91A6 PRO 247 HD3 0.02 0.14 0.18 -0.04 3.65 3.95 1k91A6 VAL 248 H -0.08 0.13 0.16 -0.55 8.24 7.90 1k91A6 VAL 248 HA -0.05 0.05 0.76 -0.75 4.13 4.13 1k91A6 VAL 248 HB -0.05 0.14 0.19 -0.04 2.12 2.35 1k91A6 VAL 248 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 1k91A6 VAL 248 HG23 -0.16 -0.02 -0.10 -0.04 0.95 0.62 1k91A6 ILE 249 H -0.01 0.67 0.28 -0.55 8.25 8.64 1k91A6 ILE 249 HA -0.02 0.08 0.67 -0.75 4.18 4.16 1k91A6 ILE 249 HB 0.01 0.01 0.02 -0.04 1.89 1.89 1k91A6 ILE 249 HG12 0.01 0.17 -0.15 -0.04 1.49 1.48 1k91A6 ILE 249 HG13 0.02 -0.10 -0.09 -0.04 1.21 0.99 1k91A6 ILE 249 HG23 -0.01 0.01 -0.38 -0.04 0.93 0.52 1k91A6 ILE 249 HD13 0.02 0.04 -0.20 -0.04 0.88 0.71 1k91A6 GLN 250 H 0.00 0.13 0.10 -0.55 8.47 8.17 1k91A6 GLN 250 HA 0.09 0.07 0.72 -0.75 4.36 4.48 1k91A6 GLN 250 HB2 0.02 -0.04 0.16 -0.04 2.15 2.24 1k91A6 GLN 250 HB3 0.04 0.10 -0.04 -0.04 2.02 2.07 1k91A6 GLN 250 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 1k91A6 GLN 250 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 1k91A6 GLN 250 HE21 0.19 -0.02 0.13 -0.04 6.97 7.23 1k91A6 GLN 250 HE22 0.05 0.03 0.06 -0.04 7.69 7.78 1k91A6 ASN 251 H 0.09 0.27 0.27 -0.55 8.53 8.61 1k91A6 ASN 251 HA 0.05 0.05 0.26 -0.75 4.76 4.37 1k91A6 ASN 251 HB2 0.06 -0.03 -0.28 -0.04 2.88 2.59 1k91A6 ASN 251 HB3 0.10 0.06 0.05 -0.04 2.79 2.95 1k91A6 ASN 251 HD21 0.09 0.56 -0.15 -0.04 7.03 7.49 1k91A6 ASN 251 HD22 0.07 -0.12 -0.10 -0.04 7.74 7.55 1k91A6 PRO 252 HA 0.04 0.10 0.24 -0.51 4.44 4.31 1k91A6 PRO 252 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 1k91A6 PRO 252 HB3 0.02 0.04 0.11 -0.04 2.02 2.14 1k91A6 PRO 252 HG2 0.03 -0.00 0.05 -0.04 2.03 2.06 1k91A6 PRO 252 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1k91A6 PRO 252 HD2 0.04 0.05 0.13 -0.04 3.68 3.85 1k91A6 PRO 252 HD3 0.03 0.23 0.20 -0.04 3.65 4.07 1k91A6 GLU 253 H 0.05 0.09 -0.50 -0.55 8.60 7.70 1k91A6 GLU 253 HA 0.03 0.18 0.59 -0.75 4.29 4.34 1k91A6 GLU 253 HB2 0.01 -0.06 0.01 -0.04 2.09 2.01 1k91A6 GLU 253 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.98 1k91A6 GLU 253 HG2 0.01 0.20 0.06 -0.04 2.34 2.57 1k91A6 GLU 253 HG3 0.01 -0.05 -0.26 -0.04 2.34 1.99 1k91A6 TYR 254 H 0.17 0.29 -0.20 -0.55 8.29 8.00 1k91A6 TYR 254 HA -0.02 0.01 0.45 -0.75 4.56 4.24 1k91A6 TYR 254 HB2 -0.04 0.22 0.06 -0.04 3.06 3.26 1k91A6 TYR 254 HB3 -0.02 0.08 0.09 -0.04 2.98 3.09 1k91A6 TYR 254 HD2 -0.04 0.07 -0.22 -0.04 7.15 6.92 1k91A6 TYR 254 HE2 -0.04 -0.03 -0.05 -0.04 6.85 6.69 1k91A6 LYS 255 H 0.01 0.16 0.13 -0.55 8.42 8.16 1k91A6 LYS 255 HA -0.10 -0.11 0.37 -0.75 4.32 3.72 1k91A6 LYS 255 HB2 -0.05 0.21 0.04 -0.04 1.87 2.02 1k91A6 LYS 255 HB3 -0.79 0.08 -0.14 -0.04 1.79 0.90 1k91A6 LYS 255 HG2 -0.16 0.02 0.08 -0.04 1.46 1.36 1k91A6 LYS 255 HG3 -0.10 -0.07 0.07 -0.04 1.46 1.33 1k91A6 LYS 255 HD2 0.01 -0.05 0.08 -0.04 1.69 1.69 1k91A6 LYS 255 HD3 0.08 0.00 0.03 -0.04 1.68 1.75 1k91A6 LYS 255 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1k91A6 LYS 255 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1k91A6 GLY 256 H -0.09 0.14 -0.22 -0.55 8.43 7.72 1k91A6 GLY 256 HA2 -0.11 0.16 0.48 -0.51 4.01 4.03 1k91A6 GLY 256 HA3 -0.07 0.03 0.11 -0.51 4.01 3.58