============================================================================= 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 -10.535 0.435 -3.042 -99.200 -91.000 TRP 17 1.040 11.243 4.465 1.182 -99.200 -91.000 TRP6 17 1.020 9.856 5.362 -0.554 -99.200 -91.000 TRP 25 1.040 6.577 1.906 0.546 -99.200 -91.000 TRP6 25 1.020 5.949 -0.012 1.837 -99.200 -91.000 TYR 35 0.840 -17.609 -2.198 -0.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k91A9 GLY 220 H -0.01 0.19 0.09 -0.55 8.43 8.16 1k91A9 GLY 220 HA2 -0.02 -0.15 0.18 -0.51 4.01 3.51 1k91A9 GLY 220 HA3 -0.03 -0.00 0.12 -0.51 4.01 3.59 1k91A9 LYS 221 H -0.00 0.03 0.12 -0.55 8.42 8.01 1k91A9 LYS 221 HA 0.02 0.15 0.68 -0.75 4.32 4.42 1k91A9 LYS 221 HB2 0.04 -0.04 0.14 -0.04 1.87 1.96 1k91A9 LYS 221 HB3 0.06 0.19 -0.04 -0.04 1.79 1.95 1k91A9 LYS 221 HG2 0.02 0.05 0.04 -0.04 1.46 1.53 1k91A9 LYS 221 HG3 0.02 -0.01 0.02 -0.04 1.46 1.44 1k91A9 LYS 221 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1k91A9 LYS 221 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.61 1k91A9 LYS 221 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1k91A9 LYS 221 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1k91A9 PRO 222 HA 0.09 0.08 0.50 -0.51 4.44 4.60 1k91A9 PRO 222 HB2 -0.01 -0.06 0.12 -0.04 2.28 2.28 1k91A9 PRO 222 HB3 0.01 0.03 0.16 -0.04 2.02 2.18 1k91A9 PRO 222 HG2 0.02 0.29 0.16 -0.04 2.03 2.46 1k91A9 PRO 222 HG3 0.01 0.02 0.12 -0.04 2.03 2.14 1k91A9 PRO 222 HD2 0.03 0.07 0.26 -0.04 3.68 3.99 1k91A9 PRO 222 HD3 0.02 0.17 0.24 -0.04 3.65 4.04 1k91A9 GLU 223 H -0.07 0.11 0.17 -0.55 8.60 8.27 1k91A9 GLU 223 HA -1.14 0.04 0.42 -0.75 4.29 2.85 1k91A9 GLU 223 HB2 -0.88 0.02 0.05 -0.04 2.09 1.24 1k91A9 GLU 223 HB3 -0.45 0.01 0.14 -0.04 1.99 1.65 1k91A9 GLU 223 HG2 -0.24 -0.05 0.10 -0.04 2.34 2.10 1k91A9 GLU 223 HG3 -0.27 0.03 0.02 -0.04 2.34 2.08 1k91A9 HIS 224 H -0.12 0.16 -0.22 -0.55 8.41 7.69 1k91A9 HIS 224 HA -0.06 0.08 0.73 -0.75 4.63 4.63 1k91A9 HIS 224 HB2 -0.06 -0.03 -0.06 -0.04 3.26 3.07 1k91A9 HIS 224 HB3 -0.06 0.15 0.15 -0.04 3.20 3.39 1k91A9 HIS 224 HD2 -0.09 -0.03 0.06 -0.04 6.97 6.86 1k91A9 HIS 224 HE1 -0.08 -0.00 -0.06 -0.04 7.75 7.57 1k91A9 ILE 225 H 0.07 0.55 0.23 -0.55 8.25 8.55 1k91A9 ILE 225 HA 0.02 0.16 0.82 -0.75 4.18 4.43 1k91A9 ILE 225 HB 0.03 0.01 -0.05 -0.04 1.89 1.83 1k91A9 ILE 225 HG12 0.03 0.11 -0.11 -0.04 1.49 1.48 1k91A9 ILE 225 HG13 0.04 -0.09 -0.48 -0.04 1.21 0.64 1k91A9 ILE 225 HG23 0.01 0.05 -0.01 -0.04 0.93 0.93 1k91A9 ILE 225 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 1k91A9 PRO 226 HA -0.05 0.16 0.71 -0.51 4.44 4.75 1k91A9 PRO 226 HB2 -0.06 0.09 -0.03 -0.04 2.28 2.24 1k91A9 PRO 226 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 1k91A9 PRO 226 HG2 -0.02 0.03 -0.06 -0.04 2.03 1.94 1k91A9 PRO 226 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 1k91A9 PRO 226 HD2 -0.00 0.08 0.19 -0.04 3.68 3.90 1k91A9 PRO 226 HD3 -0.00 0.13 0.21 -0.04 3.65 3.94 1k91A9 ASP 227 H -0.07 0.48 0.11 -0.55 8.40 8.38 1k91A9 ASP 227 HA -0.01 0.14 0.63 -0.75 4.63 4.64 1k91A9 ASP 227 HB2 -0.02 0.03 -0.37 -0.04 2.71 2.31 1k91A9 ASP 227 HB3 -0.02 0.04 0.03 -0.04 2.70 2.71 1k91A9 PRO 228 HA 0.03 0.20 0.64 -0.51 4.44 4.80 1k91A9 PRO 228 HB2 0.02 0.03 -0.01 -0.04 2.28 2.27 1k91A9 PRO 228 HB3 0.01 0.03 0.02 -0.04 2.02 2.03 1k91A9 PRO 228 HG2 0.01 0.01 -0.01 -0.04 2.03 2.00 1k91A9 PRO 228 HG3 0.01 0.05 0.02 -0.04 2.03 2.06 1k91A9 PRO 228 HD2 0.01 0.05 0.26 -0.04 3.68 3.96 1k91A9 PRO 228 HD3 0.00 0.33 0.04 -0.04 3.65 3.98 1k91A9 ASP 229 H 0.03 0.05 -0.05 -0.55 8.40 7.88 1k91A9 ASP 229 HA 0.03 0.10 0.57 -0.75 4.63 4.57 1k91A9 ASP 229 HB2 0.02 -0.00 0.10 -0.04 2.71 2.79 1k91A9 ASP 229 HB3 0.03 -0.05 0.05 -0.04 2.70 2.68 1k91A9 ALA 230 H 0.07 -0.07 -0.22 -0.55 8.40 7.63 1k91A9 ALA 230 HA 0.10 -0.02 0.26 -0.75 4.34 3.92 1k91A9 ALA 230 HB3 0.23 0.04 0.00 -0.04 1.41 1.63 1k91A9 LYS 231 H -0.02 0.17 0.17 -0.55 8.42 8.18 1k91A9 LYS 231 HA -0.01 0.14 0.73 -0.75 4.32 4.42 1k91A9 LYS 231 HB2 -0.14 -0.06 0.01 -0.04 1.87 1.64 1k91A9 LYS 231 HB3 -0.23 0.04 0.04 -0.04 1.79 1.59 1k91A9 LYS 231 HG2 0.03 0.24 -0.19 -0.04 1.46 1.51 1k91A9 LYS 231 HG3 -0.02 0.02 -0.09 -0.04 1.46 1.33 1k91A9 LYS 231 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 1k91A9 LYS 231 HD3 -0.06 -0.04 0.01 -0.04 1.68 1.55 1k91A9 LYS 231 HE2 -0.08 -0.09 0.10 -0.04 2.99 2.89 1k91A9 LYS 231 HE3 0.05 0.06 0.06 -0.04 2.99 3.12 1k91A9 LYS 232 H -1.07 0.13 0.07 -0.55 8.42 6.99 1k91A9 LYS 232 HA -2.61 0.04 0.45 -0.75 4.32 1.44 1k91A9 LYS 232 HB2 -0.41 -0.01 0.09 -0.04 1.87 1.49 1k91A9 LYS 232 HB3 -0.50 0.06 -0.02 -0.04 1.79 1.29 1k91A9 LYS 232 HG2 -0.64 -0.02 0.07 -0.04 1.46 0.83 1k91A9 LYS 232 HG3 -0.21 0.02 0.08 -0.04 1.46 1.30 1k91A9 LYS 232 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1k91A9 LYS 232 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 1k91A9 LYS 232 HE2 0.26 -0.03 0.02 -0.04 2.99 3.19 1k91A9 LYS 232 HE3 -0.09 -0.03 0.07 -0.04 2.99 2.90 1k91A9 PRO 233 HA -0.20 0.11 0.49 -0.51 4.44 4.33 1k91A9 PRO 233 HB2 0.09 -0.13 -0.10 -0.04 2.28 2.10 1k91A9 PRO 233 HB3 -0.03 0.07 0.10 -0.04 2.02 2.13 1k91A9 PRO 233 HG2 0.21 0.01 0.04 -0.04 2.03 2.25 1k91A9 PRO 233 HG3 -0.11 0.10 0.08 -0.04 2.03 2.07 1k91A9 PRO 233 HD2 -1.24 0.02 0.23 -0.04 3.68 2.66 1k91A9 PRO 233 HD3 -1.41 0.24 0.23 -0.04 3.65 2.67 1k91A9 GLU 234 H -0.07 0.16 0.20 -0.55 8.60 8.35 1k91A9 GLU 234 HA -0.02 0.15 0.56 -0.75 4.29 4.22 1k91A9 GLU 234 HB2 -0.03 -0.04 0.16 -0.04 2.09 2.14 1k91A9 GLU 234 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 1k91A9 GLU 234 HG2 -0.03 0.03 0.09 -0.04 2.34 2.39 1k91A9 GLU 234 HG3 -0.05 0.03 0.07 -0.04 2.34 2.35 1k91A9 ASP 235 H 0.02 -0.04 -0.33 -0.55 8.40 7.50 1k91A9 ASP 235 HA 0.02 0.19 0.65 -0.75 4.63 4.73 1k91A9 ASP 235 HB2 0.04 -0.06 0.02 -0.04 2.71 2.67 1k91A9 ASP 235 HB3 0.04 0.02 0.09 -0.04 2.70 2.81 1k91A9 TRP 236 H 0.16 0.39 -0.48 -0.55 7.97 7.49 1k91A9 TRP 236 HA -0.06 0.03 0.56 -0.75 4.62 4.40 1k91A9 TRP 236 HB2 -0.24 -0.03 0.12 -0.04 3.23 3.05 1k91A9 TRP 236 HB3 -0.14 0.10 -0.02 -0.04 3.23 3.13 1k91A9 TRP 236 HD1 -0.05 -0.01 -0.10 -0.04 7.22 7.02 1k91A9 TRP 236 HE1 0.09 0.50 0.14 -0.04 10.20 10.89 1k91A9 TRP 236 HE3 -0.02 0.02 0.03 -0.04 7.59 7.58 1k91A9 TRP 236 HZ2 0.17 0.05 -0.29 -0.04 7.44 7.33 1k91A9 TRP 236 HZ3 0.13 0.03 0.00 -0.04 7.13 7.26 1k91A9 TRP 236 HH2 0.16 0.05 -0.06 -0.04 7.19 7.30 1k91A9 ASP 237 H -1.59 0.17 0.07 -0.55 8.40 6.50 1k91A9 ASP 237 HA -0.29 0.21 0.72 -0.75 4.63 4.51 1k91A9 ASP 237 HB2 -0.56 -0.01 0.19 -0.04 2.71 2.30 1k91A9 ASP 237 HB3 -0.29 -0.05 0.08 -0.04 2.70 2.39 1k91A9 GLU 238 H -0.19 0.32 0.08 -0.55 8.60 8.27 1k91A9 GLU 238 HA -0.03 0.04 0.59 -0.75 4.29 4.14 1k91A9 GLU 238 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 1k91A9 GLU 238 HB3 0.11 0.03 0.07 -0.04 1.99 2.16 1k91A9 GLU 238 HG2 0.52 0.11 0.06 -0.04 2.34 2.98 1k91A9 GLU 238 HG3 0.24 -0.01 0.04 -0.04 2.34 2.57 1k91A9 GLU 239 H -0.13 0.05 -0.32 -0.55 8.60 7.65 1k91A9 GLU 239 HA -0.04 0.16 0.30 -0.75 4.29 3.95 1k91A9 GLU 239 HB2 -0.05 -0.05 0.04 -0.04 2.09 1.98 1k91A9 GLU 239 HB3 -0.07 0.03 -0.04 -0.04 1.99 1.86 1k91A9 GLU 239 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 1k91A9 GLU 239 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.27 1k91A9 MET 240 H -0.21 0.07 -0.45 -0.55 8.47 7.33 1k91A9 MET 240 HA -0.09 0.17 0.77 -0.75 4.52 4.62 1k91A9 MET 240 HB2 -0.24 -0.08 0.08 -0.04 2.15 1.87 1k91A9 MET 240 HB3 -0.17 0.03 -0.10 -0.04 2.03 1.75 1k91A9 MET 240 HG2 -0.10 -0.02 -0.13 -0.04 2.63 2.34 1k91A9 MET 240 HG3 -0.11 -0.02 -0.03 -0.04 2.56 2.36 1k91A9 MET 240 HE3 -0.05 0.02 0.05 -0.04 2.10 2.08 1k91A9 ASP 241 H -0.34 0.41 0.08 -0.55 8.40 8.01 1k91A9 ASP 241 HA -0.08 0.19 0.84 -0.75 4.63 4.83 1k91A9 ASP 241 HB2 -0.63 -0.05 0.05 -0.04 2.71 2.04 1k91A9 ASP 241 HB3 -0.70 -0.09 0.10 -0.04 2.70 1.97 1k91A9 GLY 242 H -0.05 0.09 0.15 -0.55 8.43 8.07 1k91A9 GLY 242 HA2 0.14 0.13 0.41 -0.51 4.01 4.17 1k91A9 GLY 242 HA3 0.15 0.16 0.81 -0.51 4.01 4.61 1k91A9 GLU 243 H 0.19 0.21 0.08 -0.55 8.60 8.53 1k91A9 GLU 243 HA 0.26 0.03 0.61 -0.75 4.29 4.44 1k91A9 GLU 243 HB2 0.11 -0.02 0.18 -0.04 2.09 2.32 1k91A9 GLU 243 HB3 0.09 0.10 0.06 -0.04 1.99 2.19 1k91A9 GLU 243 HG2 0.12 0.04 0.06 -0.04 2.34 2.52 1k91A9 GLU 243 HG3 0.11 -0.05 0.04 -0.04 2.34 2.40 1k91A9 TRP 244 H 0.40 0.22 0.27 -0.55 7.97 8.32 1k91A9 TRP 244 HA -0.27 0.03 0.49 -0.75 4.62 4.13 1k91A9 TRP 244 HB2 -1.93 -0.02 0.12 -0.04 3.23 1.36 1k91A9 TRP 244 HB3 -0.57 -0.03 0.08 -0.04 3.23 2.68 1k91A9 TRP 244 HD1 -1.18 -0.03 0.01 -0.04 7.22 5.98 1k91A9 TRP 244 HE1 -0.31 -0.01 -0.07 -0.04 10.20 9.77 1k91A9 TRP 244 HE3 -0.25 0.00 -0.15 -0.04 7.59 7.15 1k91A9 TRP 244 HZ2 -0.15 -0.02 -0.23 -0.04 7.44 7.00 1k91A9 TRP 244 HZ3 -0.12 0.06 -0.07 -0.04 7.13 6.95 1k91A9 TRP 244 HH2 -0.11 0.21 -0.72 -0.04 7.19 6.53 1k91A9 GLU 245 H -0.79 0.20 0.12 -0.55 8.60 7.58 1k91A9 GLU 245 HA -0.66 0.18 0.73 -0.75 4.29 3.79 1k91A9 GLU 245 HB2 -0.26 0.02 -0.01 -0.04 2.09 1.80 1k91A9 GLU 245 HB3 -0.33 -0.07 0.08 -0.04 1.99 1.63 1k91A9 GLU 245 HG2 -0.38 0.30 -0.07 -0.04 2.34 2.15 1k91A9 GLU 245 HG3 -0.24 -0.06 0.03 -0.04 2.34 2.03 1k91A9 PRO 246 HA -1.00 0.02 0.42 -0.51 4.44 3.37 1k91A9 PRO 246 HB2 -0.23 0.12 0.06 -0.04 2.28 2.19 1k91A9 PRO 246 HB3 -0.17 0.01 0.03 -0.04 2.02 1.86 1k91A9 PRO 246 HG2 -0.26 0.01 0.07 -0.04 2.03 1.81 1k91A9 PRO 246 HG3 -0.34 0.04 0.04 -0.04 2.03 1.73 1k91A9 PRO 246 HD2 -0.49 0.08 0.18 -0.04 3.68 3.41 1k91A9 PRO 246 HD3 -0.84 0.13 0.10 -0.04 3.65 3.00 1k91A9 PRO 247 HA -0.14 0.10 0.52 -0.51 4.44 4.41 1k91A9 PRO 247 HB2 -0.04 0.17 0.19 -0.04 2.28 2.55 1k91A9 PRO 247 HB3 -0.04 0.01 0.16 -0.04 2.02 2.10 1k91A9 PRO 247 HG2 0.01 -0.00 0.04 -0.04 2.03 2.03 1k91A9 PRO 247 HG3 0.04 0.02 0.09 -0.04 2.03 2.13 1k91A9 PRO 247 HD2 0.01 0.09 0.18 -0.04 3.68 3.91 1k91A9 PRO 247 HD3 0.07 0.12 0.18 -0.04 3.65 3.99 1k91A9 VAL 248 H -0.09 0.12 0.17 -0.55 8.24 7.89 1k91A9 VAL 248 HA -0.06 0.09 0.79 -0.75 4.13 4.21 1k91A9 VAL 248 HB -0.06 0.11 0.17 -0.04 2.12 2.30 1k91A9 VAL 248 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.63 1k91A9 VAL 248 HG23 -0.16 -0.03 -0.10 -0.04 0.95 0.62 1k91A9 ILE 249 H -0.02 0.72 0.32 -0.55 8.25 8.72 1k91A9 ILE 249 HA -0.02 0.07 0.68 -0.75 4.18 4.15 1k91A9 ILE 249 HB 0.00 -0.01 0.09 -0.04 1.89 1.93 1k91A9 ILE 249 HG12 0.01 0.03 -0.18 -0.04 1.49 1.31 1k91A9 ILE 249 HG13 0.02 0.12 -0.28 -0.04 1.21 1.03 1k91A9 ILE 249 HG23 -0.01 0.02 -0.35 -0.04 0.93 0.55 1k91A9 ILE 249 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 1k91A9 GLN 250 H -0.00 0.11 0.13 -0.55 8.47 8.16 1k91A9 GLN 250 HA 0.08 0.08 0.70 -0.75 4.36 4.47 1k91A9 GLN 250 HB2 0.04 0.06 0.09 -0.04 2.15 2.30 1k91A9 GLN 250 HB3 0.01 -0.01 0.13 -0.04 2.02 2.10 1k91A9 GLN 250 HG2 0.01 0.01 0.00 -0.04 2.40 2.38 1k91A9 GLN 250 HG3 0.01 -0.06 0.05 -0.04 2.39 2.35 1k91A9 GLN 250 HE21 0.03 -0.04 -0.07 -0.04 6.97 6.85 1k91A9 GLN 250 HE22 0.03 0.09 -0.17 -0.04 7.69 7.61 1k91A9 ASN 251 H 0.06 0.22 0.20 -0.55 8.53 8.46 1k91A9 ASN 251 HA 0.04 0.15 0.48 -0.75 4.76 4.68 1k91A9 ASN 251 HB2 0.04 0.04 -0.18 -0.04 2.88 2.74 1k91A9 ASN 251 HB3 0.07 0.00 0.08 -0.04 2.79 2.90 1k91A9 ASN 251 HD21 0.12 0.70 -0.15 -0.04 7.03 7.66 1k91A9 ASN 251 HD22 0.09 -0.08 -0.26 -0.04 7.74 7.44 1k91A9 PRO 252 HA 0.03 0.09 0.33 -0.51 4.44 4.38 1k91A9 PRO 252 HB2 0.02 0.03 0.01 -0.04 2.28 2.29 1k91A9 PRO 252 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1k91A9 PRO 252 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 1k91A9 PRO 252 HG3 0.02 0.05 0.06 -0.04 2.03 2.11 1k91A9 PRO 252 HD2 0.03 0.06 0.18 -0.04 3.68 3.91 1k91A9 PRO 252 HD3 0.03 0.28 0.20 -0.04 3.65 4.12 1k91A9 GLU 253 H 0.05 0.09 -0.45 -0.55 8.60 7.74 1k91A9 GLU 253 HA 0.03 0.22 0.64 -0.75 4.29 4.42 1k91A9 GLU 253 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 1k91A9 GLU 253 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 1k91A9 GLU 253 HG2 0.01 0.09 -0.11 -0.04 2.34 2.28 1k91A9 GLU 253 HG3 0.02 -0.07 -0.45 -0.04 2.34 1.80 1k91A9 TYR 254 H 0.14 0.30 -0.21 -0.55 8.29 7.98 1k91A9 TYR 254 HA -0.03 0.10 0.46 -0.75 4.56 4.34 1k91A9 TYR 254 HB2 -0.04 0.09 0.10 -0.04 3.06 3.17 1k91A9 TYR 254 HB3 -0.02 -0.00 0.09 -0.04 2.98 3.01 1k91A9 TYR 254 HD2 -0.05 0.09 -0.21 -0.04 7.15 6.94 1k91A9 TYR 254 HE2 -0.05 -0.04 -0.06 -0.04 6.85 6.65 1k91A9 LYS 255 H -0.05 0.31 0.17 -0.55 8.42 8.29 1k91A9 LYS 255 HA -0.19 0.01 0.32 -0.75 4.32 3.70 1k91A9 LYS 255 HB2 -1.42 -0.04 -0.24 -0.04 1.87 0.13 1k91A9 LYS 255 HB3 -0.61 0.10 -0.03 -0.04 1.79 1.20 1k91A9 LYS 255 HG2 -0.24 -0.00 0.08 -0.04 1.46 1.25 1k91A9 LYS 255 HG3 -0.19 -0.02 0.07 -0.04 1.46 1.28 1k91A9 LYS 255 HD2 -0.19 0.02 -0.02 -0.04 1.69 1.45 1k91A9 LYS 255 HD3 -0.33 -0.01 -0.03 -0.04 1.68 1.28 1k91A9 LYS 255 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1k91A9 LYS 255 HE3 -0.09 -0.00 0.00 -0.04 2.99 2.86 1k91A9 GLY 256 H -0.07 0.31 -0.50 -0.55 8.43 7.62 1k91A9 GLY 256 HA2 -0.06 0.13 0.37 -0.51 4.01 3.94 1k91A9 GLY 256 HA3 -0.04 0.03 0.10 -0.51 4.01 3.59