============================================================================= 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 -10.520 0.316 -2.927 -99.200 -91.000 TRP 17 1.040 11.136 4.698 1.913 -99.200 -91.000 TRP6 17 1.020 9.656 5.289 0.133 -99.200 -91.000 TRP 25 1.040 6.694 1.899 1.125 -99.200 -91.000 TRP6 25 1.020 5.888 -0.158 2.048 -99.200 -91.000 TYR 35 0.840 -17.312 -2.508 -1.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k91A11 GLY 220 H 0.01 0.02 0.04 -0.55 8.43 7.96 1k91A11 GLY 220 HA2 0.02 -0.10 0.18 -0.51 4.01 3.60 1k91A11 GLY 220 HA3 0.02 -0.02 0.11 -0.51 4.01 3.61 1k91A11 LYS 221 H 0.03 0.04 0.04 -0.55 8.42 7.98 1k91A11 LYS 221 HA 0.05 0.06 0.22 -0.75 4.32 3.90 1k91A11 LYS 221 HB2 0.10 0.02 -0.08 -0.04 1.87 1.87 1k91A11 LYS 221 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 1k91A11 LYS 221 HG2 0.04 -0.06 0.07 -0.04 1.46 1.46 1k91A11 LYS 221 HG3 0.11 0.01 -0.08 -0.04 1.46 1.45 1k91A11 LYS 221 HD2 0.01 -0.02 -0.16 -0.04 1.69 1.48 1k91A11 LYS 221 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 1k91A11 LYS 221 HE2 -0.08 -0.04 0.03 -0.04 2.99 2.86 1k91A11 LYS 221 HE3 -0.13 -0.10 0.11 -0.04 2.99 2.83 1k91A11 PRO 222 HA 0.01 0.10 0.49 -0.51 4.44 4.52 1k91A11 PRO 222 HB2 -0.06 0.05 0.12 -0.04 2.28 2.35 1k91A11 PRO 222 HB3 -0.02 0.03 0.17 -0.04 2.02 2.16 1k91A11 PRO 222 HG2 -0.01 0.10 0.05 -0.04 2.03 2.13 1k91A11 PRO 222 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 1k91A11 PRO 222 HD2 0.03 -0.02 0.15 -0.04 3.68 3.80 1k91A11 PRO 222 HD3 0.02 0.22 0.17 -0.04 3.65 4.02 1k91A11 GLU 223 H -0.23 0.13 0.20 -0.55 8.60 8.15 1k91A11 GLU 223 HA -1.91 0.06 0.33 -0.75 4.29 2.02 1k91A11 GLU 223 HB2 -0.22 -0.01 0.15 -0.04 2.09 1.97 1k91A11 GLU 223 HB3 -0.49 0.01 0.07 -0.04 1.99 1.53 1k91A11 GLU 223 HG2 -0.34 0.01 0.06 -0.04 2.34 2.04 1k91A11 GLU 223 HG3 -0.28 -0.01 0.09 -0.04 2.34 2.11 1k91A11 HIS 224 H -0.14 0.24 -0.09 -0.55 8.41 7.87 1k91A11 HIS 224 HA -0.11 0.02 0.57 -0.75 4.63 4.35 1k91A11 HIS 224 HB2 -0.09 -0.03 -0.06 -0.04 3.26 3.04 1k91A11 HIS 224 HB3 -0.07 0.06 0.12 -0.04 3.20 3.26 1k91A11 HIS 224 HD2 -0.06 -0.05 0.02 -0.04 6.97 6.84 1k91A11 HIS 224 HE1 -0.08 -0.02 -0.06 -0.04 7.75 7.54 1k91A11 ILE 225 H 0.06 0.54 0.33 -0.55 8.25 8.63 1k91A11 ILE 225 HA 0.00 0.17 0.83 -0.75 4.18 4.43 1k91A11 ILE 225 HB 0.01 0.00 0.03 -0.04 1.89 1.90 1k91A11 ILE 225 HG12 0.00 0.09 0.01 -0.04 1.49 1.55 1k91A11 ILE 225 HG13 0.00 -0.07 -0.33 -0.04 1.21 0.76 1k91A11 ILE 225 HG23 0.00 0.05 0.02 -0.04 0.93 0.96 1k91A11 ILE 225 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 1k91A11 PRO 226 HA -0.05 0.15 0.75 -0.51 4.44 4.78 1k91A11 PRO 226 HB2 -0.06 0.14 -0.10 -0.04 2.28 2.23 1k91A11 PRO 226 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 1k91A11 PRO 226 HG2 -0.02 0.02 -0.09 -0.04 2.03 1.89 1k91A11 PRO 226 HG3 -0.03 0.04 0.02 -0.04 2.03 2.02 1k91A11 PRO 226 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1k91A11 PRO 226 HD3 -0.01 0.14 0.19 -0.04 3.65 3.93 1k91A11 ASP 227 H -0.07 0.57 0.14 -0.55 8.40 8.49 1k91A11 ASP 227 HA -0.01 0.11 0.64 -0.75 4.63 4.61 1k91A11 ASP 227 HB2 -0.03 0.01 -0.31 -0.04 2.71 2.34 1k91A11 ASP 227 HB3 -0.06 0.10 -0.00 -0.04 2.70 2.69 1k91A11 PRO 228 HA 0.00 0.18 0.68 -0.51 4.44 4.79 1k91A11 PRO 228 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1k91A11 PRO 228 HB3 -0.00 0.03 0.02 -0.04 2.02 2.03 1k91A11 PRO 228 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 1k91A11 PRO 228 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 1k91A11 PRO 228 HD2 0.01 -0.01 0.22 -0.04 3.68 3.86 1k91A11 PRO 228 HD3 -0.00 0.42 0.11 -0.04 3.65 4.13 1k91A11 ASP 229 H 0.03 -0.01 -0.06 -0.55 8.40 7.81 1k91A11 ASP 229 HA 0.03 0.19 0.39 -0.75 4.63 4.49 1k91A11 ASP 229 HB2 0.02 -0.02 -0.01 -0.04 2.71 2.65 1k91A11 ASP 229 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.65 1k91A11 ALA 230 H 0.07 -0.11 -0.06 -0.55 8.40 7.76 1k91A11 ALA 230 HA 0.08 0.07 0.57 -0.75 4.34 4.30 1k91A11 ALA 230 HB3 0.22 0.02 -0.01 -0.04 1.41 1.60 1k91A11 LYS 231 H -0.00 0.18 0.13 -0.55 8.42 8.17 1k91A11 LYS 231 HA -0.11 0.14 0.79 -0.75 4.32 4.39 1k91A11 LYS 231 HB2 -0.21 0.04 0.02 -0.04 1.87 1.68 1k91A11 LYS 231 HB3 -0.08 0.06 -0.15 -0.04 1.79 1.58 1k91A11 LYS 231 HG2 -0.10 -0.09 0.04 -0.04 1.46 1.27 1k91A11 LYS 231 HG3 -0.23 0.12 -0.16 -0.04 1.46 1.14 1k91A11 LYS 231 HD2 -0.09 -0.08 -0.02 -0.04 1.69 1.47 1k91A11 LYS 231 HD3 -0.11 0.03 -0.04 -0.04 1.68 1.52 1k91A11 LYS 231 HE2 -0.05 0.05 -0.04 -0.04 2.99 2.90 1k91A11 LYS 231 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1k91A11 LYS 232 H -1.21 0.12 0.04 -0.55 8.42 6.81 1k91A11 LYS 232 HA -3.45 0.08 0.48 -0.75 4.32 0.67 1k91A11 LYS 232 HB2 -1.54 0.01 0.09 -0.04 1.87 0.39 1k91A11 LYS 232 HB3 -1.17 -0.00 0.10 -0.04 1.79 0.68 1k91A11 LYS 232 HG2 -0.42 -0.07 0.01 -0.04 1.46 0.94 1k91A11 LYS 232 HG3 -0.42 0.17 -0.27 -0.04 1.46 0.90 1k91A11 LYS 232 HD2 -0.11 -0.02 -0.01 -0.04 1.69 1.52 1k91A11 LYS 232 HD3 -0.19 0.01 0.00 -0.04 1.68 1.46 1k91A11 LYS 232 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1k91A11 LYS 232 HE3 -0.17 -0.01 0.04 -0.04 2.99 2.81 1k91A11 PRO 233 HA -0.20 0.10 0.45 -0.51 4.44 4.29 1k91A11 PRO 233 HB2 0.13 -0.10 -0.26 -0.04 2.28 2.01 1k91A11 PRO 233 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1k91A11 PRO 233 HG2 0.37 0.04 -0.01 -0.04 2.03 2.39 1k91A11 PRO 233 HG3 -0.05 0.09 0.06 -0.04 2.03 2.10 1k91A11 PRO 233 HD2 -0.90 0.06 0.16 -0.04 3.68 2.96 1k91A11 PRO 233 HD3 -1.26 0.18 0.21 -0.04 3.65 2.74 1k91A11 GLU 234 H -0.07 0.11 0.18 -0.55 8.60 8.27 1k91A11 GLU 234 HA -0.04 0.15 0.61 -0.75 4.29 4.26 1k91A11 GLU 234 HB2 -0.04 -0.02 0.19 -0.04 2.09 2.19 1k91A11 GLU 234 HB3 -0.01 0.02 0.01 -0.04 1.99 1.96 1k91A11 GLU 234 HG2 -0.02 0.02 0.08 -0.04 2.34 2.38 1k91A11 GLU 234 HG3 -0.04 0.04 0.08 -0.04 2.34 2.38 1k91A11 ASP 235 H 0.02 0.01 -0.14 -0.55 8.40 7.74 1k91A11 ASP 235 HA 0.02 0.13 0.20 -0.75 4.63 4.23 1k91A11 ASP 235 HB2 0.05 -0.01 0.03 -0.04 2.71 2.74 1k91A11 ASP 235 HB3 0.03 0.03 0.13 -0.04 2.70 2.85 1k91A11 TRP 236 H 0.20 0.33 -0.94 -0.55 7.97 7.00 1k91A11 TRP 236 HA -0.04 0.02 0.53 -0.75 4.62 4.38 1k91A11 TRP 236 HB2 -0.19 -0.01 0.02 -0.04 3.23 3.01 1k91A11 TRP 236 HB3 -0.11 0.11 0.08 -0.04 3.23 3.27 1k91A11 TRP 236 HD1 -0.02 -0.02 -0.06 -0.04 7.22 7.08 1k91A11 TRP 236 HE1 0.11 0.13 0.04 -0.04 10.20 10.43 1k91A11 TRP 236 HE3 0.01 -0.02 -0.01 -0.04 7.59 7.53 1k91A11 TRP 236 HZ2 0.18 0.10 -0.62 -0.04 7.44 7.06 1k91A11 TRP 236 HZ3 0.18 0.01 -0.02 -0.04 7.13 7.26 1k91A11 TRP 236 HH2 0.18 0.05 -0.11 -0.04 7.19 7.26 1k91A11 ASP 237 H -0.50 0.23 0.14 -0.55 8.40 7.72 1k91A11 ASP 237 HA -0.19 0.15 0.66 -0.75 4.63 4.49 1k91A11 ASP 237 HB2 -0.26 0.07 0.21 -0.04 2.71 2.69 1k91A11 ASP 237 HB3 -0.22 -0.10 0.15 -0.04 2.70 2.49 1k91A11 GLU 238 H -0.21 0.39 0.12 -0.55 8.60 8.36 1k91A11 GLU 238 HA -0.32 0.11 0.37 -0.75 4.29 3.69 1k91A11 GLU 238 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 1k91A11 GLU 238 HB3 0.05 0.04 0.01 -0.04 1.99 2.05 1k91A11 GLU 238 HG2 0.38 0.05 0.04 -0.04 2.34 2.76 1k91A11 GLU 238 HG3 0.13 0.08 0.02 -0.04 2.34 2.52 1k91A11 GLU 239 H -0.12 0.08 -0.18 -0.55 8.60 7.84 1k91A11 GLU 239 HA -0.05 0.12 0.33 -0.75 4.29 3.94 1k91A11 GLU 239 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.03 1k91A11 GLU 239 HB3 -0.07 0.01 -0.05 -0.04 1.99 1.84 1k91A11 GLU 239 HG2 -0.04 0.06 0.10 -0.04 2.34 2.43 1k91A11 GLU 239 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 1k91A11 MET 240 H -0.20 0.12 -0.60 -0.55 8.47 7.24 1k91A11 MET 240 HA -0.10 0.12 0.56 -0.75 4.52 4.36 1k91A11 MET 240 HB2 -0.24 0.05 0.15 -0.04 2.15 2.07 1k91A11 MET 240 HB3 -0.14 0.02 -0.05 -0.04 2.03 1.82 1k91A11 MET 240 HG2 -0.11 -0.11 -0.12 -0.04 2.63 2.25 1k91A11 MET 240 HG3 -0.11 -0.01 -0.00 -0.04 2.56 2.39 1k91A11 MET 240 HE3 -0.06 -0.00 -0.01 -0.04 2.10 1.99 1k91A11 ASP 241 H -0.38 0.46 0.12 -0.55 8.40 8.05 1k91A11 ASP 241 HA -0.15 0.11 0.57 -0.75 4.63 4.40 1k91A11 ASP 241 HB2 -0.79 -0.06 0.09 -0.04 2.71 1.91 1k91A11 ASP 241 HB3 -1.11 -0.00 0.04 -0.04 2.70 1.59 1k91A11 GLY 242 H -0.18 0.10 0.13 -0.55 8.43 7.93 1k91A11 GLY 242 HA2 0.06 0.08 0.29 -0.51 4.01 3.93 1k91A11 GLY 242 HA3 0.10 0.14 0.65 -0.51 4.01 4.39 1k91A11 GLU 243 H 0.17 0.15 0.08 -0.55 8.60 8.46 1k91A11 GLU 243 HA 0.29 0.03 0.60 -0.75 4.29 4.46 1k91A11 GLU 243 HB2 0.11 -0.03 0.12 -0.04 2.09 2.25 1k91A11 GLU 243 HB3 0.09 0.07 -0.12 -0.04 1.99 1.99 1k91A11 GLU 243 HG2 0.11 0.05 0.04 -0.04 2.34 2.49 1k91A11 GLU 243 HG3 0.12 -0.03 0.02 -0.04 2.34 2.41 1k91A11 TRP 244 H 0.37 0.11 0.15 -0.55 7.97 8.05 1k91A11 TRP 244 HA -0.27 0.07 0.63 -0.75 4.62 4.30 1k91A11 TRP 244 HB2 -1.61 -0.02 0.10 -0.04 3.23 1.66 1k91A11 TRP 244 HB3 -0.49 -0.03 0.11 -0.04 3.23 2.78 1k91A11 TRP 244 HD1 -1.77 -0.05 0.03 -0.04 7.22 5.38 1k91A11 TRP 244 HE1 -0.34 -0.05 -0.00 -0.04 10.20 9.77 1k91A11 TRP 244 HE3 -0.25 -0.00 -0.15 -0.04 7.59 7.15 1k91A11 TRP 244 HZ2 -0.15 -0.03 -0.19 -0.04 7.44 7.04 1k91A11 TRP 244 HZ3 -0.13 0.08 -0.16 -0.04 7.13 6.87 1k91A11 TRP 244 HH2 -0.11 -0.02 -0.68 -0.04 7.19 6.33 1k91A11 GLU 245 H -0.50 0.17 0.15 -0.55 8.60 7.88 1k91A11 GLU 245 HA -0.45 0.16 0.74 -0.75 4.29 3.98 1k91A11 GLU 245 HB2 -0.30 0.09 0.08 -0.04 2.09 1.92 1k91A11 GLU 245 HB3 -0.21 -0.04 0.06 -0.04 1.99 1.76 1k91A11 GLU 245 HG2 -0.34 -0.09 0.04 -0.04 2.34 1.91 1k91A11 GLU 245 HG3 -0.40 0.11 -0.38 -0.04 2.34 1.62 1k91A11 PRO 246 HA -1.27 0.09 0.68 -0.51 4.44 3.43 1k91A11 PRO 246 HB2 -0.27 0.07 0.04 -0.04 2.28 2.09 1k91A11 PRO 246 HB3 -0.66 -0.03 -0.03 -0.04 2.02 1.26 1k91A11 PRO 246 HG2 -0.27 0.05 0.05 -0.04 2.03 1.82 1k91A11 PRO 246 HG3 -0.27 0.04 0.05 -0.04 2.03 1.82 1k91A11 PRO 246 HD2 -0.40 0.06 0.22 -0.04 3.68 3.52 1k91A11 PRO 246 HD3 -0.53 0.15 0.10 -0.04 3.65 3.33 1k91A11 PRO 247 HA -0.15 0.11 0.44 -0.51 4.44 4.33 1k91A11 PRO 247 HB2 -0.05 0.11 0.19 -0.04 2.28 2.49 1k91A11 PRO 247 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 1k91A11 PRO 247 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 1k91A11 PRO 247 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1k91A11 PRO 247 HD2 -0.07 0.06 0.12 -0.04 3.68 3.75 1k91A11 PRO 247 HD3 -0.07 0.15 0.16 -0.04 3.65 3.85 1k91A11 VAL 248 H -0.08 0.15 0.17 -0.55 8.24 7.93 1k91A11 VAL 248 HA -0.06 0.04 0.79 -0.75 4.13 4.15 1k91A11 VAL 248 HB -0.04 0.14 0.16 -0.04 2.12 2.34 1k91A11 VAL 248 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.63 1k91A11 VAL 248 HG23 -0.15 -0.02 -0.09 -0.04 0.95 0.64 1k91A11 ILE 249 H 0.00 0.77 0.21 -0.55 8.25 8.69 1k91A11 ILE 249 HA 0.01 0.09 0.70 -0.75 4.18 4.23 1k91A11 ILE 249 HB 0.01 0.01 0.01 -0.04 1.89 1.88 1k91A11 ILE 249 HG12 0.00 0.10 -0.15 -0.04 1.49 1.41 1k91A11 ILE 249 HG13 0.01 -0.06 -0.13 -0.04 1.21 0.99 1k91A11 ILE 249 HG23 -0.00 0.02 -0.39 -0.04 0.93 0.51 1k91A11 ILE 249 HD13 0.01 0.01 -0.30 -0.04 0.88 0.56 1k91A11 GLN 250 H 0.03 0.14 0.09 -0.55 8.47 8.20 1k91A11 GLN 250 HA 0.08 0.05 0.64 -0.75 4.36 4.38 1k91A11 GLN 250 HB2 0.03 -0.03 0.15 -0.04 2.15 2.26 1k91A11 GLN 250 HB3 0.03 0.10 -0.05 -0.04 2.02 2.07 1k91A11 GLN 250 HG2 0.08 -0.04 0.03 -0.04 2.40 2.42 1k91A11 GLN 250 HG3 0.04 -0.00 0.04 -0.04 2.39 2.43 1k91A11 GLN 250 HE21 0.01 0.00 0.09 -0.04 6.97 7.03 1k91A11 GLN 250 HE22 0.00 0.03 0.04 -0.04 7.69 7.73 1k91A11 ASN 251 H -0.00 0.17 0.24 -0.55 8.53 8.39 1k91A11 ASN 251 HA 0.02 0.09 0.30 -0.75 4.76 4.42 1k91A11 ASN 251 HB2 -0.03 0.04 -0.06 -0.04 2.88 2.79 1k91A11 ASN 251 HB3 0.05 0.02 0.15 -0.04 2.79 2.97 1k91A11 ASN 251 HD21 0.04 0.68 -0.06 -0.04 7.03 7.65 1k91A11 ASN 251 HD22 0.06 -0.11 -0.06 -0.04 7.74 7.59 1k91A11 PRO 252 HA 0.02 0.14 0.27 -0.51 4.44 4.36 1k91A11 PRO 252 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1k91A11 PRO 252 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 1k91A11 PRO 252 HG2 0.02 -0.01 0.00 -0.04 2.03 2.00 1k91A11 PRO 252 HG3 0.01 0.05 0.05 -0.04 2.03 2.11 1k91A11 PRO 252 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 1k91A11 PRO 252 HD3 0.02 0.24 0.19 -0.04 3.65 4.06 1k91A11 GLU 253 H 0.04 0.04 -0.61 -0.55 8.60 7.53 1k91A11 GLU 253 HA 0.01 0.13 0.72 -0.75 4.29 4.39 1k91A11 GLU 253 HB2 0.04 0.02 -0.06 -0.04 2.09 2.05 1k91A11 GLU 253 HB3 0.01 -0.00 0.04 -0.04 1.99 2.00 1k91A11 GLU 253 HG2 0.01 0.05 -0.11 -0.04 2.34 2.25 1k91A11 GLU 253 HG3 0.02 -0.07 -0.29 -0.04 2.34 1.96 1k91A11 TYR 254 H 0.12 0.35 -0.16 -0.55 8.29 8.05 1k91A11 TYR 254 HA -0.03 0.08 0.54 -0.75 4.56 4.38 1k91A11 TYR 254 HB2 -0.06 0.14 0.02 -0.04 3.06 3.12 1k91A11 TYR 254 HB3 -0.08 0.03 0.19 -0.04 2.98 3.08 1k91A11 TYR 254 HD2 -0.07 0.08 -0.21 -0.04 7.15 6.91 1k91A11 TYR 254 HE2 -0.05 -0.00 -0.05 -0.04 6.85 6.71 1k91A11 LYS 255 H -0.24 0.23 0.19 -0.55 8.42 8.05 1k91A11 LYS 255 HA -0.12 0.01 0.27 -0.75 4.32 3.73 1k91A11 LYS 255 HB2 -0.19 -0.05 -0.20 -0.04 1.87 1.39 1k91A11 LYS 255 HB3 -0.03 0.10 0.12 -0.04 1.79 1.94 1k91A11 LYS 255 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.38 1k91A11 LYS 255 HG3 -0.06 0.01 0.12 -0.04 1.46 1.49 1k91A11 LYS 255 HD2 -0.15 -0.00 0.07 -0.04 1.69 1.57 1k91A11 LYS 255 HD3 -0.18 -0.01 0.01 -0.04 1.68 1.46 1k91A11 LYS 255 HE2 -0.06 -0.00 0.02 -0.04 2.99 2.90 1k91A11 LYS 255 HE3 -0.06 0.01 0.03 -0.04 2.99 2.93 1k91A11 GLY 256 H 0.00 -0.03 -1.49 -0.55 8.43 6.37 1k91A11 GLY 256 HA2 0.00 0.08 0.23 -0.51 4.01 3.81 1k91A11 GLY 256 HA3 0.01 0.18 -0.16 -0.51 4.01 3.54