============================================================================= 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 -10.676 0.679 -3.089 -99.200 -91.000 TRP 17 1.040 11.024 4.893 1.308 -99.200 -91.000 TRP6 17 1.020 9.663 5.378 -0.601 -99.200 -91.000 TRP 25 1.040 6.688 1.837 0.713 -99.200 -91.000 TRP6 25 1.020 5.797 -0.115 1.789 -99.200 -91.000 TYR 35 0.840 -17.215 -1.843 -0.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k91A7 GLY 220 H 0.01 0.10 0.12 -0.55 8.43 8.10 1k91A7 GLY 220 HA2 0.00 -0.07 0.12 -0.51 4.01 3.56 1k91A7 GLY 220 HA3 0.01 0.00 0.11 -0.51 4.01 3.62 1k91A7 LYS 221 H 0.03 -0.12 0.08 -0.55 8.42 7.85 1k91A7 LYS 221 HA 0.03 0.28 0.91 -0.75 4.32 4.79 1k91A7 LYS 221 HB2 0.03 -0.08 0.10 -0.04 1.87 1.88 1k91A7 LYS 221 HB3 0.05 0.07 -0.03 -0.04 1.79 1.84 1k91A7 LYS 221 HG2 0.02 0.13 0.01 -0.04 1.46 1.58 1k91A7 LYS 221 HG3 0.01 -0.04 -0.10 -0.04 1.46 1.30 1k91A7 LYS 221 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.58 1k91A7 LYS 221 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 1k91A7 LYS 221 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1k91A7 LYS 221 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1k91A7 PRO 222 HA 0.08 0.09 0.23 -0.51 4.44 4.33 1k91A7 PRO 222 HB2 -0.06 -0.06 0.08 -0.04 2.28 2.20 1k91A7 PRO 222 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1k91A7 PRO 222 HG2 -0.02 0.22 -0.02 -0.04 2.03 2.17 1k91A7 PRO 222 HG3 -0.00 0.06 0.08 -0.04 2.03 2.12 1k91A7 PRO 222 HD2 0.01 0.08 0.13 -0.04 3.68 3.86 1k91A7 PRO 222 HD3 0.02 0.25 0.15 -0.04 3.65 4.03 1k91A7 GLU 223 H -0.24 0.15 0.15 -0.55 8.60 8.12 1k91A7 GLU 223 HA -1.80 0.04 0.32 -0.75 4.29 2.09 1k91A7 GLU 223 HB2 -0.56 0.03 0.10 -0.04 2.09 1.61 1k91A7 GLU 223 HB3 -0.90 0.02 0.10 -0.04 1.99 1.18 1k91A7 GLU 223 HG2 -0.42 -0.02 0.08 -0.04 2.34 1.94 1k91A7 GLU 223 HG3 -0.17 0.01 0.12 -0.04 2.34 2.25 1k91A7 HIS 224 H -0.24 0.15 -0.22 -0.55 8.41 7.55 1k91A7 HIS 224 HA -0.10 0.08 0.90 -0.75 4.63 4.76 1k91A7 HIS 224 HB2 -0.09 -0.00 -0.07 -0.04 3.26 3.06 1k91A7 HIS 224 HB3 -0.08 0.04 -0.04 -0.04 3.20 3.08 1k91A7 HIS 224 HD2 -0.09 -0.02 -0.04 -0.04 6.97 6.78 1k91A7 HIS 224 HE1 -0.12 0.00 -0.05 -0.04 7.75 7.54 1k91A7 ILE 225 H 0.03 0.50 0.25 -0.55 8.25 8.47 1k91A7 ILE 225 HA -0.00 0.16 0.73 -0.75 4.18 4.32 1k91A7 ILE 225 HB 0.01 0.06 0.02 -0.04 1.89 1.94 1k91A7 ILE 225 HG12 -0.00 0.06 -0.14 -0.04 1.49 1.37 1k91A7 ILE 225 HG13 -0.01 -0.08 -0.11 -0.04 1.21 0.98 1k91A7 ILE 225 HG23 0.00 0.04 -0.04 -0.04 0.93 0.89 1k91A7 ILE 225 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.83 1k91A7 PRO 226 HA -0.05 0.21 0.87 -0.51 4.44 4.96 1k91A7 PRO 226 HB2 -0.06 0.08 -0.06 -0.04 2.28 2.19 1k91A7 PRO 226 HB3 -0.06 0.04 0.05 -0.04 2.02 2.00 1k91A7 PRO 226 HG2 -0.02 0.03 -0.02 -0.04 2.03 1.97 1k91A7 PRO 226 HG3 -0.03 0.03 0.05 -0.04 2.03 2.04 1k91A7 PRO 226 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1k91A7 PRO 226 HD3 -0.01 0.14 0.25 -0.04 3.65 3.99 1k91A7 ASP 227 H -0.06 0.48 0.03 -0.55 8.40 8.31 1k91A7 ASP 227 HA -0.00 0.09 0.12 -0.75 4.63 4.08 1k91A7 ASP 227 HB2 -0.01 0.02 -0.18 -0.04 2.71 2.50 1k91A7 ASP 227 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 1k91A7 PRO 228 HA 0.02 0.15 0.50 -0.51 4.44 4.59 1k91A7 PRO 228 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 1k91A7 PRO 228 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 1k91A7 PRO 228 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 1k91A7 PRO 228 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1k91A7 PRO 228 HD2 0.01 -0.01 0.21 -0.04 3.68 3.84 1k91A7 PRO 228 HD3 0.00 0.37 0.27 -0.04 3.65 4.25 1k91A7 ASP 229 H 0.02 0.02 -0.11 -0.55 8.40 7.79 1k91A7 ASP 229 HA 0.02 0.16 0.47 -0.75 4.63 4.52 1k91A7 ASP 229 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 1k91A7 ASP 229 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 1k91A7 ALA 230 H 0.06 -0.07 -0.30 -0.55 8.40 7.54 1k91A7 ALA 230 HA 0.09 0.03 0.50 -0.75 4.34 4.20 1k91A7 ALA 230 HB3 0.19 0.03 0.03 -0.04 1.41 1.61 1k91A7 LYS 231 H 0.05 0.22 0.18 -0.55 8.42 8.32 1k91A7 LYS 231 HA 0.04 0.10 0.65 -0.75 4.32 4.36 1k91A7 LYS 231 HB2 -0.13 -0.01 0.05 -0.04 1.87 1.74 1k91A7 LYS 231 HB3 -0.03 0.10 -0.20 -0.04 1.79 1.62 1k91A7 LYS 231 HG2 -0.10 -0.11 0.05 -0.04 1.46 1.26 1k91A7 LYS 231 HG3 -0.21 0.21 -0.18 -0.04 1.46 1.24 1k91A7 LYS 231 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.53 1k91A7 LYS 231 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.61 1k91A7 LYS 231 HE2 -0.07 -0.04 -0.01 -0.04 2.99 2.83 1k91A7 LYS 231 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.83 1k91A7 LYS 232 H -0.77 0.09 0.06 -0.55 8.42 7.24 1k91A7 LYS 232 HA -3.53 0.05 0.40 -0.75 4.32 0.48 1k91A7 LYS 232 HB2 -1.17 0.00 0.11 -0.04 1.87 0.77 1k91A7 LYS 232 HB3 -0.85 -0.03 0.09 -0.04 1.79 0.96 1k91A7 LYS 232 HG2 -0.33 -0.06 0.05 -0.04 1.46 1.09 1k91A7 LYS 232 HG3 -0.38 0.16 -0.15 -0.04 1.46 1.04 1k91A7 LYS 232 HD2 -0.09 -0.01 -0.00 -0.04 1.69 1.54 1k91A7 LYS 232 HD3 -0.15 0.03 -0.00 -0.04 1.68 1.51 1k91A7 LYS 232 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1k91A7 LYS 232 HE3 -0.14 -0.04 0.03 -0.04 2.99 2.80 1k91A7 PRO 233 HA -0.24 0.12 0.54 -0.51 4.44 4.35 1k91A7 PRO 233 HB2 0.06 -0.14 -0.10 -0.04 2.28 2.05 1k91A7 PRO 233 HB3 -0.04 0.05 0.12 -0.04 2.02 2.10 1k91A7 PRO 233 HG2 0.06 -0.00 0.04 -0.04 2.03 2.09 1k91A7 PRO 233 HG3 -0.21 0.10 0.08 -0.04 2.03 1.96 1k91A7 PRO 233 HD2 -1.21 0.05 0.18 -0.04 3.68 2.66 1k91A7 PRO 233 HD3 -2.11 0.17 0.22 -0.04 3.65 1.88 1k91A7 GLU 234 H -0.07 0.10 0.20 -0.55 8.60 8.28 1k91A7 GLU 234 HA -0.04 0.23 0.80 -0.75 4.29 4.52 1k91A7 GLU 234 HB2 -0.05 0.03 0.15 -0.04 2.09 2.17 1k91A7 GLU 234 HB3 -0.02 -0.00 0.09 -0.04 1.99 2.02 1k91A7 GLU 234 HG2 -0.01 0.01 0.07 -0.04 2.34 2.36 1k91A7 GLU 234 HG3 -0.04 0.05 0.08 -0.04 2.34 2.39 1k91A7 ASP 235 H 0.02 0.00 0.05 -0.55 8.40 7.92 1k91A7 ASP 235 HA 0.03 0.14 0.31 -0.75 4.63 4.36 1k91A7 ASP 235 HB2 0.04 -0.06 0.12 -0.04 2.71 2.76 1k91A7 ASP 235 HB3 0.06 0.02 0.02 -0.04 2.70 2.76 1k91A7 TRP 236 H 0.20 0.10 -0.96 -0.55 7.97 6.75 1k91A7 TRP 236 HA -0.03 0.00 0.27 -0.75 4.62 4.12 1k91A7 TRP 236 HB2 -0.17 -0.01 -0.04 -0.04 3.23 2.97 1k91A7 TRP 236 HB3 -0.09 0.10 -0.08 -0.04 3.23 3.12 1k91A7 TRP 236 HD1 -0.00 -0.01 -0.11 -0.04 7.22 7.06 1k91A7 TRP 236 HE1 0.11 0.63 0.06 -0.04 10.20 10.97 1k91A7 TRP 236 HE3 0.03 -0.02 -0.00 -0.04 7.59 7.56 1k91A7 TRP 236 HZ2 0.17 0.15 -0.42 -0.04 7.44 7.30 1k91A7 TRP 236 HZ3 0.15 0.02 -0.01 -0.04 7.13 7.25 1k91A7 TRP 236 HH2 0.15 0.05 -0.06 -0.04 7.19 7.29 1k91A7 ASP 237 H -1.25 0.15 0.08 -0.55 8.40 6.84 1k91A7 ASP 237 HA -0.23 0.25 0.66 -0.75 4.63 4.55 1k91A7 ASP 237 HB2 -0.51 -0.05 0.26 -0.04 2.71 2.38 1k91A7 ASP 237 HB3 -0.25 -0.03 0.16 -0.04 2.70 2.53 1k91A7 GLU 238 H -0.15 0.36 0.02 -0.55 8.60 8.28 1k91A7 GLU 238 HA -0.12 0.02 0.46 -0.75 4.29 3.90 1k91A7 GLU 238 HB2 0.04 0.02 0.04 -0.04 2.09 2.16 1k91A7 GLU 238 HB3 0.07 0.03 0.04 -0.04 1.99 2.09 1k91A7 GLU 238 HG2 0.48 0.16 -0.00 -0.04 2.34 2.94 1k91A7 GLU 238 HG3 0.32 0.02 -0.02 -0.04 2.34 2.62 1k91A7 GLU 239 H -0.12 0.02 -0.42 -0.55 8.60 7.54 1k91A7 GLU 239 HA -0.04 0.18 0.64 -0.75 4.29 4.31 1k91A7 GLU 239 HB2 -0.06 -0.06 0.04 -0.04 2.09 1.97 1k91A7 GLU 239 HB3 -0.06 0.04 -0.03 -0.04 1.99 1.91 1k91A7 GLU 239 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.25 1k91A7 GLU 239 HG3 -0.03 -0.01 -0.00 -0.04 2.34 2.27 1k91A7 MET 240 H -0.19 0.20 -0.28 -0.55 8.47 7.65 1k91A7 MET 240 HA -0.09 0.17 0.73 -0.75 4.52 4.57 1k91A7 MET 240 HB2 -0.26 -0.04 0.23 -0.04 2.15 2.04 1k91A7 MET 240 HB3 -0.15 0.03 0.01 -0.04 2.03 1.87 1k91A7 MET 240 HG2 -0.10 -0.05 -0.23 -0.04 2.63 2.21 1k91A7 MET 240 HG3 -0.13 -0.02 -0.00 -0.04 2.56 2.37 1k91A7 MET 240 HE3 -0.05 0.02 0.01 -0.04 2.10 2.04 1k91A7 ASP 241 H -0.39 0.47 0.26 -0.55 8.40 8.19 1k91A7 ASP 241 HA -0.12 0.11 0.30 -0.75 4.63 4.16 1k91A7 ASP 241 HB2 -0.91 -0.08 0.14 -0.04 2.71 1.81 1k91A7 ASP 241 HB3 -0.68 0.05 -0.05 -0.04 2.70 1.98 1k91A7 GLY 242 H -0.15 0.04 0.06 -0.55 8.43 7.84 1k91A7 GLY 242 HA2 0.09 0.12 0.24 -0.51 4.01 3.94 1k91A7 GLY 242 HA3 0.12 0.18 0.79 -0.51 4.01 4.59 1k91A7 GLU 243 H 0.17 0.15 0.12 -0.55 8.60 8.49 1k91A7 GLU 243 HA 0.29 -0.03 0.64 -0.75 4.29 4.43 1k91A7 GLU 243 HB2 0.11 -0.04 0.17 -0.04 2.09 2.29 1k91A7 GLU 243 HB3 0.11 0.14 -0.00 -0.04 1.99 2.19 1k91A7 GLU 243 HG2 0.13 0.00 0.09 -0.04 2.34 2.53 1k91A7 GLU 243 HG3 0.11 -0.05 0.07 -0.04 2.34 2.43 1k91A7 TRP 244 H 0.32 0.05 0.18 -0.55 7.97 7.97 1k91A7 TRP 244 HA -0.22 0.08 0.51 -0.75 4.62 4.25 1k91A7 TRP 244 HB2 -1.67 -0.02 0.11 -0.04 3.23 1.61 1k91A7 TRP 244 HB3 -0.49 -0.02 0.03 -0.04 3.23 2.71 1k91A7 TRP 244 HD1 -1.69 -0.03 0.05 -0.04 7.22 5.51 1k91A7 TRP 244 HE1 -0.35 -0.03 0.01 -0.04 10.20 9.79 1k91A7 TRP 244 HE3 -0.22 -0.00 -0.26 -0.04 7.59 7.07 1k91A7 TRP 244 HZ2 -0.15 -0.03 -0.13 -0.04 7.44 7.09 1k91A7 TRP 244 HZ3 -0.12 0.04 -0.22 -0.04 7.13 6.79 1k91A7 TRP 244 HH2 -0.10 -0.02 -0.51 -0.04 7.19 6.52 1k91A7 GLU 245 H -1.47 0.24 0.14 -0.55 8.60 6.97 1k91A7 GLU 245 HA -0.51 0.14 0.59 -0.75 4.29 3.75 1k91A7 GLU 245 HB2 -0.32 0.03 0.07 -0.04 2.09 1.83 1k91A7 GLU 245 HB3 -0.26 0.02 -0.18 -0.04 1.99 1.53 1k91A7 GLU 245 HG2 -0.53 -0.12 0.01 -0.04 2.34 1.65 1k91A7 GLU 245 HG3 -0.39 0.26 -0.15 -0.04 2.34 2.02 1k91A7 PRO 246 HA -1.22 0.05 0.46 -0.51 4.44 3.21 1k91A7 PRO 246 HB2 -0.17 0.05 0.11 -0.04 2.28 2.23 1k91A7 PRO 246 HB3 -0.15 0.04 0.03 -0.04 2.02 1.89 1k91A7 PRO 246 HG2 -0.20 0.02 0.03 -0.04 2.03 1.85 1k91A7 PRO 246 HG3 -0.13 0.06 0.03 -0.04 2.03 1.94 1k91A7 PRO 246 HD2 -0.35 0.09 0.18 -0.04 3.68 3.55 1k91A7 PRO 246 HD3 -0.38 0.10 0.09 -0.04 3.65 3.42 1k91A7 PRO 247 HA -0.15 0.10 0.59 -0.51 4.44 4.47 1k91A7 PRO 247 HB2 -0.04 0.03 -0.13 -0.04 2.28 2.09 1k91A7 PRO 247 HB3 -0.04 0.04 0.17 -0.04 2.02 2.14 1k91A7 PRO 247 HG2 0.03 -0.02 0.05 -0.04 2.03 2.05 1k91A7 PRO 247 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 1k91A7 PRO 247 HD2 -0.04 0.08 0.20 -0.04 3.68 3.88 1k91A7 PRO 247 HD3 -0.00 0.14 0.17 -0.04 3.65 3.91 1k91A7 VAL 248 H -0.07 0.26 0.22 -0.55 8.24 8.11 1k91A7 VAL 248 HA -0.04 0.15 0.72 -0.75 4.13 4.21 1k91A7 VAL 248 HB -0.01 0.05 0.03 -0.04 2.12 2.15 1k91A7 VAL 248 HG13 -0.07 0.00 -0.29 -0.04 0.97 0.58 1k91A7 VAL 248 HG23 -0.11 -0.02 -0.08 -0.04 0.95 0.69 1k91A7 ILE 249 H 0.00 0.86 0.25 -0.55 8.25 8.81 1k91A7 ILE 249 HA 0.00 0.07 0.74 -0.75 4.18 4.23 1k91A7 ILE 249 HB 0.01 0.02 -0.01 -0.04 1.89 1.87 1k91A7 ILE 249 HG12 0.00 0.02 -0.30 -0.04 1.49 1.16 1k91A7 ILE 249 HG13 0.00 0.03 -0.16 -0.04 1.21 1.04 1k91A7 ILE 249 HG23 -0.00 0.01 -0.38 -0.04 0.93 0.51 1k91A7 ILE 249 HD13 0.01 0.06 -0.19 -0.04 0.88 0.71 1k91A7 GLN 250 H 0.02 0.11 0.11 -0.55 8.47 8.16 1k91A7 GLN 250 HA 0.07 0.03 0.52 -0.75 4.36 4.23 1k91A7 GLN 250 HB2 0.03 0.08 0.06 -0.04 2.15 2.29 1k91A7 GLN 250 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 1k91A7 GLN 250 HG2 0.02 -0.01 0.05 -0.04 2.40 2.41 1k91A7 GLN 250 HG3 0.02 -0.05 0.05 -0.04 2.39 2.37 1k91A7 GLN 250 HE21 0.02 0.14 -0.77 -0.04 6.97 6.32 1k91A7 GLN 250 HE22 0.02 0.01 -0.11 -0.04 7.69 7.57 1k91A7 ASN 251 H -0.02 0.17 0.30 -0.55 8.53 8.44 1k91A7 ASN 251 HA 0.01 0.10 0.43 -0.75 4.76 4.54 1k91A7 ASN 251 HB2 -0.07 0.06 -0.01 -0.04 2.88 2.82 1k91A7 ASN 251 HB3 -0.01 -0.02 0.17 -0.04 2.79 2.88 1k91A7 ASN 251 HD21 0.04 0.70 -0.15 -0.04 7.03 7.58 1k91A7 ASN 251 HD22 0.08 -0.12 -0.21 -0.04 7.74 7.45 1k91A7 PRO 252 HA 0.02 0.10 0.33 -0.51 4.44 4.38 1k91A7 PRO 252 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1k91A7 PRO 252 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1k91A7 PRO 252 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 1k91A7 PRO 252 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1k91A7 PRO 252 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 1k91A7 PRO 252 HD3 0.01 0.27 0.22 -0.04 3.65 4.12 1k91A7 GLU 253 H 0.04 0.04 -0.46 -0.55 8.60 7.67 1k91A7 GLU 253 HA 0.02 0.15 0.57 -0.75 4.29 4.29 1k91A7 GLU 253 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1k91A7 GLU 253 HB3 0.01 0.10 -0.27 -0.04 1.99 1.78 1k91A7 GLU 253 HG2 0.02 -0.01 -0.11 -0.04 2.34 2.20 1k91A7 GLU 253 HG3 0.00 -0.00 -0.02 -0.04 2.34 2.28 1k91A7 TYR 254 H 0.13 0.21 -0.08 -0.55 8.29 7.99 1k91A7 TYR 254 HA -0.05 0.02 0.28 -0.75 4.56 4.06 1k91A7 TYR 254 HB2 -0.08 0.10 0.11 -0.04 3.06 3.15 1k91A7 TYR 254 HB3 -0.05 -0.01 0.09 -0.04 2.98 2.97 1k91A7 TYR 254 HD2 -0.06 0.08 -0.09 -0.04 7.15 7.03 1k91A7 TYR 254 HE2 -0.05 -0.03 -0.08 -0.04 6.85 6.64 1k91A7 LYS 255 H 0.04 0.14 0.25 -0.55 8.42 8.30 1k91A7 LYS 255 HA -0.34 0.18 0.80 -0.75 4.32 4.21 1k91A7 LYS 255 HB2 -0.07 0.21 -0.11 -0.04 1.87 1.86 1k91A7 LYS 255 HB3 -0.06 -0.14 0.06 -0.04 1.79 1.61 1k91A7 LYS 255 HG2 -0.12 0.04 0.13 -0.04 1.46 1.47 1k91A7 LYS 255 HG3 -0.06 0.01 0.02 -0.04 1.46 1.39 1k91A7 LYS 255 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 1k91A7 LYS 255 HD3 -0.08 -0.05 -0.08 -0.04 1.68 1.43 1k91A7 LYS 255 HE2 -0.05 0.02 0.02 -0.04 2.99 2.93 1k91A7 LYS 255 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 1k91A7 GLY 256 H 0.05 0.48 0.21 -0.55 8.43 8.63 1k91A7 GLY 256 HA2 0.14 0.01 0.15 -0.51 4.01 3.80 1k91A7 GLY 256 HA3 -0.03 0.23 0.52 -0.51 4.01 4.22