============================================================================= 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 -10.265 0.117 -2.897 -99.200 -91.000 TRP 17 1.040 10.827 5.058 1.278 -99.200 -91.000 TRP6 17 1.020 9.406 5.390 -0.622 -99.200 -91.000 TRP 25 1.040 6.701 1.739 0.723 -99.200 -91.000 TRP6 25 1.020 5.910 -0.276 1.757 -99.200 -91.000 TYR 35 0.840 -17.025 -2.221 -2.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k91A12 GLY 220 H 0.01 0.12 0.08 -0.55 8.43 8.09 1k91A12 GLY 220 HA2 0.01 -0.07 0.14 -0.51 4.01 3.58 1k91A12 GLY 220 HA3 0.01 -0.03 0.11 -0.51 4.01 3.59 1k91A12 LYS 221 H 0.02 0.06 0.04 -0.55 8.42 7.98 1k91A12 LYS 221 HA 0.03 0.05 0.25 -0.75 4.32 3.90 1k91A12 LYS 221 HB2 0.08 0.07 -0.07 -0.04 1.87 1.91 1k91A12 LYS 221 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 1k91A12 LYS 221 HG2 0.04 -0.08 0.06 -0.04 1.46 1.43 1k91A12 LYS 221 HG3 0.09 -0.01 -0.08 -0.04 1.46 1.42 1k91A12 LYS 221 HD2 0.02 0.07 -0.15 -0.04 1.69 1.59 1k91A12 LYS 221 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1k91A12 LYS 221 HE2 -0.05 -0.05 0.02 -0.04 2.99 2.87 1k91A12 LYS 221 HE3 -0.07 -0.02 0.08 -0.04 2.99 2.95 1k91A12 PRO 222 HA 0.01 0.08 0.60 -0.51 4.44 4.62 1k91A12 PRO 222 HB2 -0.06 -0.01 0.12 -0.04 2.28 2.29 1k91A12 PRO 222 HB3 -0.02 0.01 0.19 -0.04 2.02 2.16 1k91A12 PRO 222 HG2 -0.02 0.19 0.16 -0.04 2.03 2.31 1k91A12 PRO 222 HG3 -0.00 0.01 0.12 -0.04 2.03 2.12 1k91A12 PRO 222 HD2 0.01 0.01 0.18 -0.04 3.68 3.84 1k91A12 PRO 222 HD3 0.01 0.14 0.13 -0.04 3.65 3.90 1k91A12 GLU 223 H -0.21 0.11 0.20 -0.55 8.60 8.16 1k91A12 GLU 223 HA -1.96 0.05 0.45 -0.75 4.29 2.08 1k91A12 GLU 223 HB2 -0.83 0.02 0.04 -0.04 2.09 1.27 1k91A12 GLU 223 HB3 -0.46 0.01 0.14 -0.04 1.99 1.65 1k91A12 GLU 223 HG2 -0.11 -0.00 0.15 -0.04 2.34 2.34 1k91A12 GLU 223 HG3 -0.14 -0.07 0.13 -0.04 2.34 2.21 1k91A12 HIS 224 H -0.22 0.15 -0.15 -0.55 8.41 7.64 1k91A12 HIS 224 HA -0.12 0.03 0.82 -0.75 4.63 4.60 1k91A12 HIS 224 HB2 -0.10 -0.05 -0.09 -0.04 3.26 2.98 1k91A12 HIS 224 HB3 -0.08 0.17 0.11 -0.04 3.20 3.35 1k91A12 HIS 224 HD2 -0.09 -0.01 -0.01 -0.04 6.97 6.81 1k91A12 HIS 224 HE1 -0.10 -0.01 -0.06 -0.04 7.75 7.53 1k91A12 ILE 225 H 0.05 0.67 0.19 -0.55 8.25 8.61 1k91A12 ILE 225 HA -0.00 0.15 0.74 -0.75 4.18 4.32 1k91A12 ILE 225 HB 0.01 0.02 -0.06 -0.04 1.89 1.82 1k91A12 ILE 225 HG12 -0.00 0.09 0.04 -0.04 1.49 1.58 1k91A12 ILE 225 HG13 -0.01 -0.10 -0.41 -0.04 1.21 0.64 1k91A12 ILE 225 HG23 0.00 0.06 0.00 -0.04 0.93 0.95 1k91A12 ILE 225 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.83 1k91A12 PRO 226 HA -0.05 0.14 0.66 -0.51 4.44 4.69 1k91A12 PRO 226 HB2 -0.05 0.08 -0.05 -0.04 2.28 2.22 1k91A12 PRO 226 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 1k91A12 PRO 226 HG2 -0.02 0.03 -0.06 -0.04 2.03 1.93 1k91A12 PRO 226 HG3 -0.03 0.03 0.02 -0.04 2.03 2.02 1k91A12 PRO 226 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 1k91A12 PRO 226 HD3 -0.01 0.14 0.18 -0.04 3.65 3.91 1k91A12 ASP 227 H -0.06 0.42 0.12 -0.55 8.40 8.34 1k91A12 ASP 227 HA -0.00 0.16 0.63 -0.75 4.63 4.67 1k91A12 ASP 227 HB2 -0.01 0.05 -0.34 -0.04 2.71 2.36 1k91A12 ASP 227 HB3 -0.01 0.07 0.05 -0.04 2.70 2.76 1k91A12 PRO 228 HA 0.01 0.15 0.54 -0.51 4.44 4.63 1k91A12 PRO 228 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1k91A12 PRO 228 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1k91A12 PRO 228 HG2 0.01 0.01 -0.04 -0.04 2.03 1.97 1k91A12 PRO 228 HG3 0.00 0.04 0.03 -0.04 2.03 2.07 1k91A12 PRO 228 HD2 0.01 0.00 0.23 -0.04 3.68 3.87 1k91A12 PRO 228 HD3 -0.00 0.41 0.19 -0.04 3.65 4.21 1k91A12 ASP 229 H 0.03 -0.01 -0.19 -0.55 8.40 7.68 1k91A12 ASP 229 HA 0.02 0.15 0.53 -0.75 4.63 4.58 1k91A12 ASP 229 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 1k91A12 ASP 229 HB3 0.02 -0.04 0.04 -0.04 2.70 2.68 1k91A12 ALA 230 H 0.06 -0.08 -0.11 -0.55 8.40 7.73 1k91A12 ALA 230 HA 0.08 0.02 0.42 -0.75 4.34 4.11 1k91A12 ALA 230 HB3 0.21 0.02 0.03 -0.04 1.41 1.64 1k91A12 LYS 231 H -0.02 0.17 0.16 -0.55 8.42 8.19 1k91A12 LYS 231 HA 0.02 0.12 0.74 -0.75 4.32 4.45 1k91A12 LYS 231 HB2 -0.13 -0.06 0.01 -0.04 1.87 1.65 1k91A12 LYS 231 HB3 -0.18 0.05 -0.02 -0.04 1.79 1.60 1k91A12 LYS 231 HG2 -0.00 0.00 -0.07 -0.04 1.46 1.35 1k91A12 LYS 231 HG3 0.00 0.22 -0.45 -0.04 1.46 1.20 1k91A12 LYS 231 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 1k91A12 LYS 231 HD3 -0.05 -0.05 -0.03 -0.04 1.68 1.51 1k91A12 LYS 231 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.83 1k91A12 LYS 231 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.88 1k91A12 LYS 232 H -0.62 0.10 0.08 -0.55 8.42 7.43 1k91A12 LYS 232 HA -2.93 0.04 0.34 -0.75 4.32 1.02 1k91A12 LYS 232 HB2 -0.79 0.01 0.10 -0.04 1.87 1.15 1k91A12 LYS 232 HB3 -0.37 -0.02 0.10 -0.04 1.79 1.46 1k91A12 LYS 232 HG2 -0.23 -0.07 0.02 -0.04 1.46 1.14 1k91A12 LYS 232 HG3 -0.28 0.14 -0.30 -0.04 1.46 0.97 1k91A12 LYS 232 HD2 -0.06 -0.05 0.02 -0.04 1.69 1.56 1k91A12 LYS 232 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 1k91A12 LYS 232 HE2 -0.01 0.11 0.02 -0.04 2.99 3.08 1k91A12 LYS 232 HE3 0.08 -0.07 0.02 -0.04 2.99 2.97 1k91A12 PRO 233 HA -0.23 0.09 0.60 -0.51 4.44 4.39 1k91A12 PRO 233 HB2 0.07 -0.11 -0.24 -0.04 2.28 1.96 1k91A12 PRO 233 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 1k91A12 PRO 233 HG2 0.12 0.02 -0.01 -0.04 2.03 2.12 1k91A12 PRO 233 HG3 -0.27 0.10 0.05 -0.04 2.03 1.87 1k91A12 PRO 233 HD2 -1.01 0.06 0.18 -0.04 3.68 2.87 1k91A12 PRO 233 HD3 -1.90 0.17 0.18 -0.04 3.65 2.06 1k91A12 GLU 234 H -0.08 0.11 0.18 -0.55 8.60 8.27 1k91A12 GLU 234 HA -0.02 0.15 0.65 -0.75 4.29 4.32 1k91A12 GLU 234 HB2 -0.02 -0.08 0.20 -0.04 2.09 2.14 1k91A12 GLU 234 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 1k91A12 GLU 234 HG2 -0.03 0.05 0.08 -0.04 2.34 2.39 1k91A12 GLU 234 HG3 -0.05 0.02 0.09 -0.04 2.34 2.35 1k91A12 ASP 235 H 0.01 0.04 -0.01 -0.55 8.40 7.90 1k91A12 ASP 235 HA 0.03 0.15 0.20 -0.75 4.63 4.26 1k91A12 ASP 235 HB2 0.04 -0.01 0.07 -0.04 2.71 2.77 1k91A12 ASP 235 HB3 0.03 0.04 0.14 -0.04 2.70 2.86 1k91A12 TRP 236 H 0.20 0.24 -1.07 -0.55 7.97 6.80 1k91A12 TRP 236 HA -0.02 0.03 0.56 -0.75 4.62 4.44 1k91A12 TRP 236 HB2 -0.15 0.00 -0.01 -0.04 3.23 3.04 1k91A12 TRP 236 HB3 -0.06 0.09 -0.01 -0.04 3.23 3.21 1k91A12 TRP 236 HD1 0.04 -0.01 -0.08 -0.04 7.22 7.12 1k91A12 TRP 236 HE1 0.13 0.56 0.01 -0.04 10.20 10.85 1k91A12 TRP 236 HE3 0.02 -0.01 0.01 -0.04 7.59 7.57 1k91A12 TRP 236 HZ2 0.16 0.15 -0.46 -0.04 7.44 7.24 1k91A12 TRP 236 HZ3 0.15 0.02 -0.00 -0.04 7.13 7.26 1k91A12 TRP 236 HH2 0.16 0.05 -0.05 -0.04 7.19 7.31 1k91A12 ASP 237 H -0.89 0.18 0.09 -0.55 8.40 7.24 1k91A12 ASP 237 HA -0.21 0.20 0.86 -0.75 4.63 4.73 1k91A12 ASP 237 HB2 -0.36 0.02 0.23 -0.04 2.71 2.57 1k91A12 ASP 237 HB3 -0.23 -0.09 0.16 -0.04 2.70 2.50 1k91A12 GLU 238 H -0.16 0.38 0.03 -0.55 8.60 8.30 1k91A12 GLU 238 HA -0.12 0.19 0.41 -0.75 4.29 4.01 1k91A12 GLU 238 HB2 0.02 -0.01 0.03 -0.04 2.09 2.09 1k91A12 GLU 238 HB3 0.09 0.04 0.02 -0.04 1.99 2.10 1k91A12 GLU 238 HG2 0.39 0.04 0.01 -0.04 2.34 2.74 1k91A12 GLU 238 HG3 0.21 -0.01 -0.07 -0.04 2.34 2.43 1k91A12 GLU 239 H -0.12 0.01 -0.33 -0.55 8.60 7.62 1k91A12 GLU 239 HA -0.04 0.20 0.64 -0.75 4.29 4.33 1k91A12 GLU 239 HB2 -0.04 -0.05 0.02 -0.04 2.09 1.98 1k91A12 GLU 239 HB3 -0.06 0.01 -0.05 -0.04 1.99 1.85 1k91A12 GLU 239 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 1k91A12 GLU 239 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.26 1k91A12 MET 240 H -0.20 0.08 -0.34 -0.55 8.47 7.47 1k91A12 MET 240 HA -0.10 0.14 0.70 -0.75 4.52 4.51 1k91A12 MET 240 HB2 -0.26 -0.02 0.24 -0.04 2.15 2.06 1k91A12 MET 240 HB3 -0.17 0.03 0.02 -0.04 2.03 1.87 1k91A12 MET 240 HG2 -0.12 0.00 0.03 -0.04 2.63 2.50 1k91A12 MET 240 HG3 -0.09 0.05 0.01 -0.04 2.56 2.49 1k91A12 MET 240 HE3 -0.06 0.06 -0.25 -0.04 2.10 1.81 1k91A12 ASP 241 H -0.40 0.50 0.20 -0.55 8.40 8.15 1k91A12 ASP 241 HA -0.12 0.09 0.24 -0.75 4.63 4.09 1k91A12 ASP 241 HB2 -0.75 -0.08 0.10 -0.04 2.71 1.95 1k91A12 ASP 241 HB3 -0.80 0.01 0.01 -0.04 2.70 1.88 1k91A12 GLY 242 H -0.12 0.08 0.06 -0.55 8.43 7.91 1k91A12 GLY 242 HA2 0.08 0.14 0.27 -0.51 4.01 3.99 1k91A12 GLY 242 HA3 0.11 0.15 0.75 -0.51 4.01 4.51 1k91A12 GLU 243 H 0.18 0.17 0.10 -0.55 8.60 8.50 1k91A12 GLU 243 HA 0.30 0.01 0.65 -0.75 4.29 4.49 1k91A12 GLU 243 HB2 0.10 -0.02 0.14 -0.04 2.09 2.27 1k91A12 GLU 243 HB3 0.08 0.17 -0.01 -0.04 1.99 2.18 1k91A12 GLU 243 HG2 0.12 0.00 0.08 -0.04 2.34 2.50 1k91A12 GLU 243 HG3 0.11 -0.04 0.04 -0.04 2.34 2.41 1k91A12 TRP 244 H 0.27 0.07 0.17 -0.55 7.97 7.93 1k91A12 TRP 244 HA -0.37 0.08 0.54 -0.75 4.62 4.11 1k91A12 TRP 244 HB2 -1.91 -0.02 0.09 -0.04 3.23 1.36 1k91A12 TRP 244 HB3 -0.54 -0.02 0.05 -0.04 3.23 2.68 1k91A12 TRP 244 HD1 -1.72 -0.01 0.02 -0.04 7.22 5.47 1k91A12 TRP 244 HE1 -0.34 0.01 -0.06 -0.04 10.20 9.77 1k91A12 TRP 244 HE3 -0.24 -0.00 -0.15 -0.04 7.59 7.15 1k91A12 TRP 244 HZ2 -0.15 -0.01 -0.18 -0.04 7.44 7.06 1k91A12 TRP 244 HZ3 -0.12 0.05 -0.13 -0.04 7.13 6.88 1k91A12 TRP 244 HH2 -0.11 0.04 -0.63 -0.04 7.19 6.45 1k91A12 GLU 245 H -1.13 0.22 0.10 -0.55 8.60 7.24 1k91A12 GLU 245 HA -0.67 0.16 0.70 -0.75 4.29 3.73 1k91A12 GLU 245 HB2 -0.25 0.05 -0.20 -0.04 2.09 1.65 1k91A12 GLU 245 HB3 -0.31 -0.04 0.02 -0.04 1.99 1.62 1k91A12 GLU 245 HG2 -0.19 -0.06 -0.04 -0.04 2.34 2.01 1k91A12 GLU 245 HG3 -0.31 0.15 -0.06 -0.04 2.34 2.08 1k91A12 PRO 246 HA -1.12 0.02 0.22 -0.51 4.44 3.05 1k91A12 PRO 246 HB2 -0.21 0.14 0.12 -0.04 2.28 2.28 1k91A12 PRO 246 HB3 -0.41 0.01 0.01 -0.04 2.02 1.58 1k91A12 PRO 246 HG2 -0.26 0.01 0.06 -0.04 2.03 1.80 1k91A12 PRO 246 HG3 -0.26 0.05 0.05 -0.04 2.03 1.82 1k91A12 PRO 246 HD2 -0.43 0.08 0.17 -0.04 3.68 3.46 1k91A12 PRO 246 HD3 -0.70 0.13 0.11 -0.04 3.65 3.15 1k91A12 PRO 247 HA -0.11 0.12 0.65 -0.51 4.44 4.60 1k91A12 PRO 247 HB2 -0.02 0.16 0.17 -0.04 2.28 2.54 1k91A12 PRO 247 HB3 -0.02 0.01 0.17 -0.04 2.02 2.14 1k91A12 PRO 247 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 1k91A12 PRO 247 HG3 0.07 0.02 0.09 -0.04 2.03 2.17 1k91A12 PRO 247 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 1k91A12 PRO 247 HD3 0.12 0.11 0.16 -0.04 3.65 3.99 1k91A12 VAL 248 H -0.07 0.15 0.17 -0.55 8.24 7.94 1k91A12 VAL 248 HA -0.05 0.09 0.80 -0.75 4.13 4.21 1k91A12 VAL 248 HB -0.05 0.11 0.16 -0.04 2.12 2.30 1k91A12 VAL 248 HG13 -0.12 -0.01 -0.19 -0.04 0.97 0.61 1k91A12 VAL 248 HG23 -0.17 -0.02 -0.10 -0.04 0.95 0.62 1k91A12 ILE 249 H 0.00 0.75 0.34 -0.55 8.25 8.79 1k91A12 ILE 249 HA 0.01 0.07 0.54 -0.75 4.18 4.05 1k91A12 ILE 249 HB 0.01 -0.02 0.13 -0.04 1.89 1.97 1k91A12 ILE 249 HG12 0.01 0.08 -0.17 -0.04 1.49 1.36 1k91A12 ILE 249 HG13 0.01 0.12 -0.24 -0.04 1.21 1.06 1k91A12 ILE 249 HG23 0.00 0.01 -0.28 -0.04 0.93 0.62 1k91A12 ILE 249 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 1k91A12 GLN 250 H 0.03 0.12 0.15 -0.55 8.47 8.23 1k91A12 GLN 250 HA 0.11 0.13 0.83 -0.75 4.36 4.67 1k91A12 GLN 250 HB2 0.03 -0.04 0.08 -0.04 2.15 2.18 1k91A12 GLN 250 HB3 0.02 0.14 -0.01 -0.04 2.02 2.13 1k91A12 GLN 250 HG2 0.09 0.07 0.10 -0.04 2.40 2.62 1k91A12 GLN 250 HG3 0.07 -0.07 0.04 -0.04 2.39 2.39 1k91A12 GLN 250 HE21 0.04 0.10 -0.01 -0.04 6.97 7.05 1k91A12 GLN 250 HE22 0.04 -0.01 -0.00 -0.04 7.69 7.68 1k91A12 ASN 251 H -0.11 0.37 0.17 -0.55 8.53 8.41 1k91A12 ASN 251 HA -0.00 0.14 0.58 -0.75 4.76 4.73 1k91A12 ASN 251 HB2 -0.08 0.02 -0.32 -0.04 2.88 2.46 1k91A12 ASN 251 HB3 -0.04 0.07 0.05 -0.04 2.79 2.84 1k91A12 ASN 251 HD21 0.02 0.58 -0.06 -0.04 7.03 7.53 1k91A12 ASN 251 HD22 0.04 -0.12 -0.05 -0.04 7.74 7.57 1k91A12 PRO 252 HA 0.03 0.13 0.27 -0.51 4.44 4.36 1k91A12 PRO 252 HB2 0.02 0.02 0.02 -0.04 2.28 2.29 1k91A12 PRO 252 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1k91A12 PRO 252 HG2 0.02 -0.00 -0.01 -0.04 2.03 1.99 1k91A12 PRO 252 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1k91A12 PRO 252 HD2 0.01 0.04 0.20 -0.04 3.68 3.90 1k91A12 PRO 252 HD3 0.01 0.33 0.23 -0.04 3.65 4.18 1k91A12 GLU 253 H 0.04 0.04 -0.43 -0.55 8.60 7.70 1k91A12 GLU 253 HA 0.02 0.17 0.67 -0.75 4.29 4.39 1k91A12 GLU 253 HB2 0.04 0.00 -0.03 -0.04 2.09 2.06 1k91A12 GLU 253 HB3 0.02 -0.02 0.03 -0.04 1.99 1.97 1k91A12 GLU 253 HG2 0.01 0.04 -0.06 -0.04 2.34 2.29 1k91A12 GLU 253 HG3 0.02 -0.03 -0.11 -0.04 2.34 2.18 1k91A12 TYR 254 H 0.13 0.23 -0.31 -0.55 8.29 7.79 1k91A12 TYR 254 HA -0.03 -0.00 0.53 -0.75 4.56 4.30 1k91A12 TYR 254 HB2 -0.06 0.17 -0.01 -0.04 3.06 3.11 1k91A12 TYR 254 HB3 -0.07 0.13 0.16 -0.04 2.98 3.17 1k91A12 TYR 254 HD2 -0.07 0.15 -0.30 -0.04 7.15 6.89 1k91A12 TYR 254 HE2 -0.06 0.05 -0.02 -0.04 6.85 6.77 1k91A12 LYS 255 H -0.16 0.18 0.16 -0.55 8.42 8.04 1k91A12 LYS 255 HA -0.03 0.10 0.32 -0.75 4.32 3.96 1k91A12 LYS 255 HB2 -0.08 0.07 0.12 -0.04 1.87 1.93 1k91A12 LYS 255 HB3 -0.17 -0.10 0.10 -0.04 1.79 1.58 1k91A12 LYS 255 HG2 -0.04 0.04 0.03 -0.04 1.46 1.45 1k91A12 LYS 255 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.36 1k91A12 LYS 255 HD2 -0.08 -0.03 -0.08 -0.04 1.69 1.46 1k91A12 LYS 255 HD3 -0.08 0.02 -0.50 -0.04 1.68 1.07 1k91A12 LYS 255 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.89 1k91A12 LYS 255 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1k91A12 GLY 256 H -0.50 -0.01 -0.24 -0.55 8.43 7.14 1k91A12 GLY 256 HA2 0.18 0.11 0.10 -0.51 4.01 3.89 1k91A12 GLY 256 HA3 -0.01 0.14 0.30 -0.51 4.01 3.93