============================================================================= 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 -10.843 0.345 -2.994 -99.200 -91.000 TRP 17 1.040 11.206 4.775 1.382 -99.200 -91.000 TRP6 17 1.020 9.768 5.401 -0.423 -99.200 -91.000 TRP 25 1.040 6.601 2.196 0.651 -99.200 -91.000 TRP6 25 1.020 5.824 0.143 1.611 -99.200 -91.000 TYR 35 0.840 -16.898 -2.891 -1.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k91A4 GLY 220 H -0.00 0.00 0.04 -0.55 8.43 7.93 1k91A4 GLY 220 HA2 0.00 -0.07 0.13 -0.51 4.01 3.57 1k91A4 GLY 220 HA3 0.01 -0.03 0.12 -0.51 4.01 3.59 1k91A4 LYS 221 H 0.02 0.05 0.04 -0.55 8.42 7.98 1k91A4 LYS 221 HA -0.01 0.06 0.28 -0.75 4.32 3.90 1k91A4 LYS 221 HB2 0.05 0.05 -0.06 -0.04 1.87 1.88 1k91A4 LYS 221 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 1k91A4 LYS 221 HG2 0.08 -0.09 0.07 -0.04 1.46 1.48 1k91A4 LYS 221 HG3 0.22 0.02 -0.12 -0.04 1.46 1.54 1k91A4 LYS 221 HD2 0.06 0.02 -0.06 -0.04 1.69 1.68 1k91A4 LYS 221 HD3 0.05 0.06 -0.15 -0.04 1.68 1.60 1k91A4 LYS 221 HE2 0.03 -0.06 0.02 -0.04 2.99 2.95 1k91A4 LYS 221 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 1k91A4 PRO 222 HA -0.16 0.10 0.59 -0.51 4.44 4.47 1k91A4 PRO 222 HB2 -0.17 -0.04 0.12 -0.04 2.28 2.16 1k91A4 PRO 222 HB3 -0.10 0.02 0.17 -0.04 2.02 2.07 1k91A4 PRO 222 HG2 -0.09 0.15 0.00 -0.04 2.03 2.06 1k91A4 PRO 222 HG3 -0.06 0.02 0.11 -0.04 2.03 2.06 1k91A4 PRO 222 HD2 -0.05 0.00 0.13 -0.04 3.68 3.72 1k91A4 PRO 222 HD3 -0.04 0.21 0.21 -0.04 3.65 3.99 1k91A4 GLU 223 H -0.42 0.11 0.16 -0.55 8.60 7.91 1k91A4 GLU 223 HA -2.27 0.05 0.48 -0.75 4.29 1.80 1k91A4 GLU 223 HB2 -0.71 -0.02 0.16 -0.04 2.09 1.48 1k91A4 GLU 223 HB3 -1.02 -0.00 0.06 -0.04 1.99 0.99 1k91A4 GLU 223 HG2 -0.40 0.03 0.05 -0.04 2.34 1.97 1k91A4 GLU 223 HG3 -0.28 -0.00 0.12 -0.04 2.34 2.13 1k91A4 HIS 224 H -0.35 0.13 0.04 -0.55 8.41 7.69 1k91A4 HIS 224 HA -0.09 0.11 0.90 -0.75 4.63 4.79 1k91A4 HIS 224 HB2 -0.08 -0.00 -0.07 -0.04 3.26 3.06 1k91A4 HIS 224 HB3 -0.06 0.10 0.05 -0.04 3.20 3.24 1k91A4 HIS 224 HD2 -0.03 0.02 -0.08 -0.04 6.97 6.84 1k91A4 HIS 224 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.64 1k91A4 ILE 225 H 0.04 0.63 0.28 -0.55 8.25 8.65 1k91A4 ILE 225 HA -0.02 0.17 0.85 -0.75 4.18 4.43 1k91A4 ILE 225 HB 0.00 -0.00 -0.03 -0.04 1.89 1.82 1k91A4 ILE 225 HG12 -0.03 0.09 -0.04 -0.04 1.49 1.47 1k91A4 ILE 225 HG13 -0.04 -0.07 -0.42 -0.04 1.21 0.64 1k91A4 ILE 225 HG23 -0.01 0.06 -0.02 -0.04 0.93 0.93 1k91A4 ILE 225 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.81 1k91A4 PRO 226 HA -0.05 0.17 0.64 -0.51 4.44 4.70 1k91A4 PRO 226 HB2 -0.05 0.08 -0.04 -0.04 2.28 2.23 1k91A4 PRO 226 HB3 -0.06 0.04 0.08 -0.04 2.02 2.04 1k91A4 PRO 226 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.95 1k91A4 PRO 226 HG3 -0.03 0.04 0.04 -0.04 2.03 2.03 1k91A4 PRO 226 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 1k91A4 PRO 226 HD3 -0.03 0.15 0.20 -0.04 3.65 3.94 1k91A4 ASP 227 H -0.06 0.39 0.10 -0.55 8.40 8.29 1k91A4 ASP 227 HA -0.00 0.15 0.67 -0.75 4.63 4.69 1k91A4 ASP 227 HB2 -0.02 0.03 -0.37 -0.04 2.71 2.32 1k91A4 ASP 227 HB3 -0.01 0.06 0.07 -0.04 2.70 2.78 1k91A4 PRO 228 HA 0.01 0.15 0.42 -0.51 4.44 4.51 1k91A4 PRO 228 HB2 0.01 0.02 -0.07 -0.04 2.28 2.21 1k91A4 PRO 228 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 1k91A4 PRO 228 HG2 0.01 -0.03 0.05 -0.04 2.03 2.02 1k91A4 PRO 228 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 1k91A4 PRO 228 HD2 0.01 0.03 0.23 -0.04 3.68 3.90 1k91A4 PRO 228 HD3 -0.00 0.35 0.13 -0.04 3.65 4.09 1k91A4 ASP 229 H 0.02 0.07 -0.08 -0.55 8.40 7.87 1k91A4 ASP 229 HA 0.02 0.11 0.43 -0.75 4.63 4.44 1k91A4 ASP 229 HB2 0.02 0.00 0.07 -0.04 2.71 2.75 1k91A4 ASP 229 HB3 0.02 -0.03 0.05 -0.04 2.70 2.71 1k91A4 ALA 230 H 0.05 -0.04 -0.29 -0.55 8.40 7.58 1k91A4 ALA 230 HA 0.10 0.00 0.39 -0.75 4.34 4.08 1k91A4 ALA 230 HB3 0.17 0.02 0.07 -0.04 1.41 1.63 1k91A4 LYS 231 H 0.04 0.14 0.30 -0.55 8.42 8.35 1k91A4 LYS 231 HA 0.15 0.11 0.69 -0.75 4.32 4.51 1k91A4 LYS 231 HB2 -0.06 -0.07 0.12 -0.04 1.87 1.83 1k91A4 LYS 231 HB3 -0.00 0.09 0.11 -0.04 1.79 1.94 1k91A4 LYS 231 HG2 -0.09 -0.09 0.05 -0.04 1.46 1.29 1k91A4 LYS 231 HG3 -0.18 0.22 -0.21 -0.04 1.46 1.25 1k91A4 LYS 231 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.56 1k91A4 LYS 231 HD3 -0.04 0.02 0.05 -0.04 1.68 1.67 1k91A4 LYS 231 HE2 -0.08 -0.03 0.01 -0.04 2.99 2.85 1k91A4 LYS 231 HE3 -0.10 0.03 -0.01 -0.04 2.99 2.86 1k91A4 LYS 232 H -0.30 0.09 0.07 -0.55 8.42 7.72 1k91A4 LYS 232 HA -2.89 0.05 0.33 -0.75 4.32 1.06 1k91A4 LYS 232 HB2 -0.36 -0.04 0.09 -0.04 1.87 1.52 1k91A4 LYS 232 HB3 -0.51 0.13 -0.13 -0.04 1.79 1.24 1k91A4 LYS 232 HG2 -1.18 -0.01 0.08 -0.04 1.46 0.30 1k91A4 LYS 232 HG3 -0.29 0.01 0.04 -0.04 1.46 1.17 1k91A4 LYS 232 HD2 -0.08 0.00 0.03 -0.04 1.69 1.60 1k91A4 LYS 232 HD3 -0.14 0.03 0.01 -0.04 1.68 1.53 1k91A4 LYS 232 HE2 -0.34 -0.02 0.06 -0.04 2.99 2.64 1k91A4 LYS 232 HE3 0.02 -0.01 0.08 -0.04 2.99 3.03 1k91A4 PRO 233 HA -0.28 0.11 0.65 -0.51 4.44 4.42 1k91A4 PRO 233 HB2 0.01 -0.12 -0.09 -0.04 2.28 2.04 1k91A4 PRO 233 HB3 -0.08 0.08 0.07 -0.04 2.02 2.04 1k91A4 PRO 233 HG2 -0.19 -0.01 0.06 -0.04 2.03 1.85 1k91A4 PRO 233 HG3 -0.38 0.11 0.07 -0.04 2.03 1.79 1k91A4 PRO 233 HD2 -1.45 0.04 0.20 -0.04 3.68 2.43 1k91A4 PRO 233 HD3 -2.97 0.18 0.17 -0.04 3.65 0.98 1k91A4 GLU 234 H -0.11 0.19 0.18 -0.55 8.60 8.32 1k91A4 GLU 234 HA -0.07 0.15 0.51 -0.75 4.29 4.13 1k91A4 GLU 234 HB2 -0.04 0.03 0.14 -0.04 2.09 2.18 1k91A4 GLU 234 HB3 -0.07 0.06 0.16 -0.04 1.99 2.09 1k91A4 GLU 234 HG2 -0.03 -0.08 0.05 -0.04 2.34 2.24 1k91A4 GLU 234 HG3 -0.02 0.03 -0.14 -0.04 2.34 2.17 1k91A4 ASP 235 H -0.02 -0.03 -0.37 -0.55 8.40 7.44 1k91A4 ASP 235 HA 0.02 0.19 0.53 -0.75 4.63 4.62 1k91A4 ASP 235 HB2 0.01 -0.05 -0.02 -0.04 2.71 2.61 1k91A4 ASP 235 HB3 0.04 -0.00 0.00 -0.04 2.70 2.70 1k91A4 TRP 236 H 0.17 0.30 -0.42 -0.55 7.97 7.46 1k91A4 TRP 236 HA -0.07 0.03 0.45 -0.75 4.62 4.28 1k91A4 TRP 236 HB2 -0.25 0.07 0.11 -0.04 3.23 3.12 1k91A4 TRP 236 HB3 -0.12 0.05 -0.01 -0.04 3.23 3.11 1k91A4 TRP 236 HD1 -0.03 -0.02 -0.06 -0.04 7.22 7.07 1k91A4 TRP 236 HE1 0.10 0.44 0.11 -0.04 10.20 10.81 1k91A4 TRP 236 HE3 -0.03 0.01 0.04 -0.04 7.59 7.57 1k91A4 TRP 236 HZ2 0.18 0.08 -0.36 -0.04 7.44 7.31 1k91A4 TRP 236 HZ3 0.16 0.03 0.01 -0.04 7.13 7.29 1k91A4 TRP 236 HH2 0.19 0.05 -0.05 -0.04 7.19 7.35 1k91A4 ASP 237 H -1.11 0.17 0.08 -0.55 8.40 6.99 1k91A4 ASP 237 HA -0.27 0.21 0.83 -0.75 4.63 4.65 1k91A4 ASP 237 HB2 -0.46 0.00 0.22 -0.04 2.71 2.43 1k91A4 ASP 237 HB3 -0.28 -0.09 0.12 -0.04 2.70 2.40 1k91A4 GLU 238 H -0.21 0.32 -0.05 -0.55 8.60 8.10 1k91A4 GLU 238 HA -0.12 0.07 0.56 -0.75 4.29 4.04 1k91A4 GLU 238 HB2 0.35 0.01 0.09 -0.04 2.09 2.50 1k91A4 GLU 238 HB3 0.08 0.02 0.01 -0.04 1.99 2.07 1k91A4 GLU 238 HG2 0.19 -0.07 0.06 -0.04 2.34 2.48 1k91A4 GLU 238 HG3 0.42 0.10 0.03 -0.04 2.34 2.84 1k91A4 GLU 239 H -0.14 0.02 -0.35 -0.55 8.60 7.58 1k91A4 GLU 239 HA -0.04 0.17 0.47 -0.75 4.29 4.14 1k91A4 GLU 239 HB2 -0.06 -0.07 0.04 -0.04 2.09 1.96 1k91A4 GLU 239 HB3 -0.07 0.04 -0.06 -0.04 1.99 1.87 1k91A4 GLU 239 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1k91A4 GLU 239 HG3 -0.03 -0.00 -0.00 -0.04 2.34 2.27 1k91A4 MET 240 H -0.23 0.14 -0.49 -0.55 8.47 7.33 1k91A4 MET 240 HA -0.10 0.16 0.72 -0.75 4.52 4.55 1k91A4 MET 240 HB2 -0.27 -0.05 0.14 -0.04 2.15 1.93 1k91A4 MET 240 HB3 -0.16 0.03 -0.07 -0.04 2.03 1.78 1k91A4 MET 240 HG2 -0.12 -0.00 -0.03 -0.04 2.63 2.45 1k91A4 MET 240 HG3 -0.09 0.06 -0.04 -0.04 2.56 2.45 1k91A4 MET 240 HE3 -0.06 0.07 -0.16 -0.04 2.10 1.91 1k91A4 ASP 241 H -0.41 0.44 0.15 -0.55 8.40 8.03 1k91A4 ASP 241 HA -0.09 0.15 0.76 -0.75 4.63 4.70 1k91A4 ASP 241 HB2 -0.44 -0.03 0.10 -0.04 2.71 2.29 1k91A4 ASP 241 HB3 -0.77 -0.09 0.14 -0.04 2.70 1.93 1k91A4 GLY 242 H -0.02 0.10 0.09 -0.55 8.43 8.05 1k91A4 GLY 242 HA2 0.12 0.21 0.39 -0.51 4.01 4.22 1k91A4 GLY 242 HA3 0.13 0.12 0.46 -0.51 4.01 4.21 1k91A4 GLU 243 H 0.18 0.18 0.05 -0.55 8.60 8.46 1k91A4 GLU 243 HA 0.23 0.00 0.55 -0.75 4.29 4.32 1k91A4 GLU 243 HB2 0.10 -0.03 0.16 -0.04 2.09 2.28 1k91A4 GLU 243 HB3 0.08 0.08 0.02 -0.04 1.99 2.12 1k91A4 GLU 243 HG2 0.08 0.06 0.06 -0.04 2.34 2.51 1k91A4 GLU 243 HG3 0.10 -0.04 0.05 -0.04 2.34 2.41 1k91A4 TRP 244 H 0.29 0.10 0.26 -0.55 7.97 8.08 1k91A4 TRP 244 HA -0.25 0.06 0.58 -0.75 4.62 4.25 1k91A4 TRP 244 HB2 -1.61 -0.02 0.12 -0.04 3.23 1.68 1k91A4 TRP 244 HB3 -0.51 -0.02 0.07 -0.04 3.23 2.73 1k91A4 TRP 244 HD1 -1.55 -0.02 0.03 -0.04 7.22 5.64 1k91A4 TRP 244 HE1 -0.33 -0.01 -0.04 -0.04 10.20 9.79 1k91A4 TRP 244 HE3 -0.25 -0.03 -0.18 -0.04 7.59 7.09 1k91A4 TRP 244 HZ2 -0.15 -0.03 -0.14 -0.04 7.44 7.08 1k91A4 TRP 244 HZ3 -0.13 -0.04 -0.22 -0.04 7.13 6.70 1k91A4 TRP 244 HH2 -0.11 0.10 -0.64 -0.04 7.19 6.50 1k91A4 GLU 245 H -1.14 0.19 0.11 -0.55 8.60 7.21 1k91A4 GLU 245 HA -0.60 0.17 0.76 -0.75 4.29 3.87 1k91A4 GLU 245 HB2 -0.37 -0.05 0.07 -0.04 2.09 1.70 1k91A4 GLU 245 HB3 -0.35 0.08 0.02 -0.04 1.99 1.71 1k91A4 GLU 245 HG2 -0.18 0.06 -0.08 -0.04 2.34 2.10 1k91A4 GLU 245 HG3 -0.15 0.03 -0.39 -0.04 2.34 1.79 1k91A4 PRO 246 HA -1.25 0.03 0.36 -0.51 4.44 3.08 1k91A4 PRO 246 HB2 -0.22 0.09 0.12 -0.04 2.28 2.23 1k91A4 PRO 246 HB3 -0.24 0.16 0.11 -0.04 2.02 2.00 1k91A4 PRO 246 HG2 -0.25 -0.02 0.09 -0.04 2.03 1.81 1k91A4 PRO 246 HG3 -0.20 0.06 0.07 -0.04 2.03 1.92 1k91A4 PRO 246 HD2 -0.46 0.07 0.20 -0.04 3.68 3.46 1k91A4 PRO 246 HD3 -0.81 0.09 0.04 -0.04 3.65 2.93 1k91A4 PRO 247 HA -0.13 0.11 0.58 -0.51 4.44 4.49 1k91A4 PRO 247 HB2 -0.03 0.12 0.18 -0.04 2.28 2.51 1k91A4 PRO 247 HB3 -0.03 0.01 0.16 -0.04 2.02 2.12 1k91A4 PRO 247 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 1k91A4 PRO 247 HG3 0.06 0.01 0.08 -0.04 2.03 2.14 1k91A4 PRO 247 HD2 -0.01 0.14 0.22 -0.04 3.68 3.99 1k91A4 PRO 247 HD3 0.05 0.12 0.17 -0.04 3.65 3.96 1k91A4 VAL 248 H -0.06 0.14 0.18 -0.55 8.24 7.94 1k91A4 VAL 248 HA -0.04 0.13 0.82 -0.75 4.13 4.28 1k91A4 VAL 248 HB -0.02 0.07 0.12 -0.04 2.12 2.24 1k91A4 VAL 248 HG13 -0.08 -0.00 -0.25 -0.04 0.97 0.59 1k91A4 VAL 248 HG23 -0.10 -0.02 -0.08 -0.04 0.95 0.70 1k91A4 ILE 249 H 0.01 0.76 0.32 -0.55 8.25 8.78 1k91A4 ILE 249 HA 0.01 0.06 0.66 -0.75 4.18 4.16 1k91A4 ILE 249 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 1k91A4 ILE 249 HG12 0.01 0.09 -0.15 -0.04 1.49 1.39 1k91A4 ILE 249 HG13 0.02 -0.01 -0.42 -0.04 1.21 0.75 1k91A4 ILE 249 HG23 0.00 0.03 -0.33 -0.04 0.93 0.60 1k91A4 ILE 249 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 1k91A4 GLN 250 H 0.04 0.13 0.13 -0.55 8.47 8.22 1k91A4 GLN 250 HA 0.11 0.06 0.71 -0.75 4.36 4.49 1k91A4 GLN 250 HB2 0.04 -0.02 0.11 -0.04 2.15 2.25 1k91A4 GLN 250 HB3 0.07 0.11 0.00 -0.04 2.02 2.16 1k91A4 GLN 250 HG2 0.05 -0.06 0.07 -0.04 2.40 2.42 1k91A4 GLN 250 HG3 0.05 0.02 0.04 -0.04 2.39 2.45 1k91A4 GLN 250 HE21 0.14 0.02 0.14 -0.04 6.97 7.22 1k91A4 GLN 250 HE22 0.17 -0.01 0.04 -0.04 7.69 7.84 1k91A4 ASN 251 H 0.05 0.24 0.25 -0.55 8.53 8.52 1k91A4 ASN 251 HA 0.02 0.12 0.46 -0.75 4.76 4.60 1k91A4 ASN 251 HB2 -0.06 -0.01 -0.15 -0.04 2.88 2.61 1k91A4 ASN 251 HB3 0.04 0.07 0.18 -0.04 2.79 3.03 1k91A4 ASN 251 HD21 -0.11 0.65 -0.14 -0.04 7.03 7.39 1k91A4 ASN 251 HD22 0.00 -0.12 -0.07 -0.04 7.74 7.52 1k91A4 PRO 252 HA 0.03 0.11 0.26 -0.51 4.44 4.33 1k91A4 PRO 252 HB2 0.02 0.02 0.07 -0.04 2.28 2.35 1k91A4 PRO 252 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1k91A4 PRO 252 HG2 0.02 0.01 0.00 -0.04 2.03 2.02 1k91A4 PRO 252 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1k91A4 PRO 252 HD2 0.02 0.04 0.21 -0.04 3.68 3.90 1k91A4 PRO 252 HD3 0.02 0.32 0.29 -0.04 3.65 4.23 1k91A4 GLU 253 H 0.05 -0.03 -0.50 -0.55 8.60 7.57 1k91A4 GLU 253 HA 0.02 0.18 0.82 -0.75 4.29 4.56 1k91A4 GLU 253 HB2 0.02 -0.05 -0.03 -0.04 2.09 2.00 1k91A4 GLU 253 HB3 0.04 -0.00 -0.03 -0.04 1.99 1.96 1k91A4 GLU 253 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 1k91A4 GLU 253 HG3 0.01 0.03 0.04 -0.04 2.34 2.39 1k91A4 TYR 254 H 0.14 0.14 -0.11 -0.55 8.29 7.91 1k91A4 TYR 254 HA -0.03 0.06 0.36 -0.75 4.56 4.20 1k91A4 TYR 254 HB2 -0.06 0.15 0.09 -0.04 3.06 3.20 1k91A4 TYR 254 HB3 -0.05 0.05 0.13 -0.04 2.98 3.07 1k91A4 TYR 254 HD2 -0.07 0.03 -0.02 -0.04 7.15 7.04 1k91A4 TYR 254 HE2 -0.08 -0.02 -0.04 -0.04 6.85 6.66 1k91A4 LYS 255 H -1.04 0.13 -0.01 -0.55 8.42 6.95 1k91A4 LYS 255 HA -0.17 0.23 0.54 -0.75 4.32 4.16 1k91A4 LYS 255 HB2 -0.25 -0.03 0.15 -0.04 1.87 1.69 1k91A4 LYS 255 HB3 -0.17 -0.05 0.15 -0.04 1.79 1.68 1k91A4 LYS 255 HG2 -0.09 -0.06 0.01 -0.04 1.46 1.28 1k91A4 LYS 255 HG3 -0.08 0.15 0.06 -0.04 1.46 1.55 1k91A4 LYS 255 HD2 -0.11 -0.06 -0.39 -0.04 1.69 1.08 1k91A4 LYS 255 HD3 -0.08 -0.07 -0.05 -0.04 1.68 1.43 1k91A4 LYS 255 HE2 -0.03 -0.06 -0.04 -0.04 2.99 2.82 1k91A4 LYS 255 HE3 -0.04 -0.08 -0.05 -0.04 2.99 2.78 1k91A4 GLY 256 H -0.08 0.37 -0.20 -0.55 8.43 7.97 1k91A4 GLY 256 HA2 -0.07 0.20 0.34 -0.51 4.01 3.98 1k91A4 GLY 256 HA3 0.14 0.06 0.20 -0.51 4.01 3.89