============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 7 0.840 1.744 -6.721 -0.882 -99.200 -91.000 TYR 16 0.840 9.230 -7.813 -5.954 -99.200 -91.000 TYR 24 0.840 9.311 -14.388 -12.236 -99.200 -91.000 HIS 25 0.900 12.835 -11.764 -4.960 -99.200 -91.000 TYR 26 0.840 8.070 -17.127 -0.808 -99.200 -91.000 HIS 28 0.900 10.508 -18.949 -10.706 -99.200 -91.000 HIS 30 0.900 16.695 -14.783 -2.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iufA1 GLU 203 HA -0.02 -0.06 0.23 -0.75 4.29 3.69 3iufA1 GLU 203 HB2 -0.01 0.03 0.04 -0.04 2.09 2.11 3iufA1 GLU 203 HB3 -0.02 0.06 -0.12 -0.04 1.99 1.87 3iufA1 GLU 203 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.23 3iufA1 GLU 203 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 3iufA1 ASP 204 H -0.02 0.22 0.06 -0.55 8.40 8.11 3iufA1 ASP 204 HA -0.04 0.27 0.47 -0.75 4.63 4.58 3iufA1 ARG 205 H -0.03 0.09 -0.37 -0.55 8.46 7.59 3iufA1 ARG 205 HA -0.05 0.19 0.75 -0.75 4.34 4.47 3iufA1 ARG 205 HB2 -0.02 -0.01 0.03 -0.04 1.90 1.86 3iufA1 ARG 205 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.71 3iufA1 ARG 205 HG2 -0.02 -0.02 -0.05 -0.04 1.67 1.55 3iufA1 ARG 205 HG3 -0.02 0.02 0.00 -0.04 1.67 1.63 3iufA1 ARG 205 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 3iufA1 ARG 205 HD3 -0.03 0.03 0.01 -0.04 3.22 3.20 3iufA1 ASP 206 H -0.02 0.01 -0.10 -0.55 8.40 7.74 3iufA1 ASP 206 HA -0.01 0.07 0.54 -0.75 4.63 4.48 3iufA1 ASP 206 HB2 -0.01 -0.05 0.12 -0.04 2.71 2.72 3iufA1 ASP 206 HB3 -0.01 0.09 0.05 -0.04 2.70 2.79 3iufA1 LYS 207 H -0.03 0.72 -0.16 -0.55 8.42 8.40 3iufA1 LYS 207 HA 0.03 0.10 0.60 -0.75 4.32 4.30 3iufA1 LYS 207 HB2 -0.02 0.08 0.06 -0.04 1.87 1.95 3iufA1 LYS 207 HB3 -0.00 -0.12 -0.16 -0.04 1.79 1.47 3iufA1 LYS 207 HG2 0.01 -0.02 -0.22 -0.04 1.46 1.19 3iufA1 LYS 207 HG3 -0.01 -0.04 -0.33 -0.04 1.46 1.04 3iufA1 LYS 207 HD2 -0.04 0.00 -0.10 -0.04 1.69 1.52 3iufA1 LYS 207 HD3 -0.06 -0.01 -0.28 -0.04 1.68 1.29 3iufA1 LYS 207 HE2 -0.03 -0.08 -0.07 -0.04 2.99 2.77 3iufA1 LYS 207 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.86 3iufA1 PRO 208 HA -0.15 0.17 0.39 -0.51 4.44 4.33 3iufA1 PRO 208 HB2 -0.54 -0.08 0.01 -0.04 2.28 1.63 3iufA1 PRO 208 HB3 -0.22 0.15 0.07 -0.04 2.02 1.97 3iufA1 PRO 208 HG2 -1.04 -0.08 -0.06 -0.04 2.03 0.81 3iufA1 PRO 208 HG3 -0.24 0.05 0.00 -0.04 2.03 1.81 3iufA1 PRO 208 HD2 -0.01 0.13 0.15 -0.04 3.68 3.91 3iufA1 PRO 208 HD3 -0.06 0.20 -0.45 -0.04 3.65 3.30 3iufA1 TYR 209 H -0.01 0.35 -0.18 -0.55 8.29 7.90 3iufA1 TYR 209 HA 0.04 0.17 0.84 -0.75 4.56 4.86 3iufA1 TYR 209 HB2 0.11 -0.05 -0.09 -0.04 3.06 2.99 3iufA1 TYR 209 HB3 0.06 -0.03 -0.04 -0.04 2.98 2.93 3iufA1 TYR 209 HD2 0.04 0.04 -0.27 -0.04 7.15 6.92 3iufA1 TYR 209 HE2 0.01 0.05 -0.05 -0.04 6.85 6.83 3iufA1 ALA 210 H 0.18 0.23 0.12 -0.55 8.40 8.39 3iufA1 ALA 210 HA 0.16 0.33 0.73 -0.75 4.34 4.81 3iufA1 ALA 210 HB3 0.06 0.03 -0.22 -0.04 1.41 1.24 3iufA1 CYS 211 H 0.11 0.57 0.06 -0.55 8.50 8.69 3iufA1 CYS 211 HA 0.20 0.09 0.61 -0.75 4.58 4.73 3iufA1 CYS 211 HB2 0.05 0.12 0.09 -0.04 2.97 3.19 3iufA1 CYS 211 HB3 0.11 -0.16 0.13 -0.04 2.97 3.00 3iufA1 ASP 212 H 0.16 0.18 0.17 -0.55 8.40 8.37 3iufA1 ASP 212 HA 0.06 0.17 0.45 -0.75 4.63 4.55 3iufA1 ASP 212 HB2 0.05 0.04 0.07 -0.04 2.71 2.84 3iufA1 ASP 212 HB3 0.10 0.05 0.11 -0.04 2.70 2.91 3iufA1 ILE 213 H 0.02 -0.06 -0.24 -0.55 8.25 7.42 3iufA1 ILE 213 HA -0.09 0.21 0.66 -0.75 4.18 4.20 3iufA1 ILE 213 HB -0.42 -0.07 0.07 -0.04 1.89 1.43 3iufA1 ILE 213 HG12 -0.12 0.06 -0.03 -0.04 1.49 1.35 3iufA1 ILE 213 HG13 -0.09 -0.11 -0.08 -0.04 1.21 0.88 3iufA1 ILE 213 HG23 -0.51 0.02 -0.12 -0.04 0.93 0.28 3iufA1 ILE 213 HD13 -0.13 0.03 -0.01 -0.04 0.88 0.73 3iufA1 CYS 214 H 0.05 -0.06 -0.04 -0.55 8.50 7.90 3iufA1 CYS 214 HA -0.01 0.31 0.81 -0.75 4.58 4.94 3iufA1 CYS 214 HB2 0.13 0.06 0.11 -0.04 2.97 3.23 3iufA1 CYS 214 HB3 0.14 0.01 -0.03 -0.04 2.97 3.05 3iufA1 GLY 215 H 0.05 0.28 -0.17 -0.55 8.43 8.04 3iufA1 GLY 215 HA2 0.04 0.15 0.24 -0.51 4.01 3.93 3iufA1 GLY 215 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 3iufA1 LYS 216 H 0.04 -0.06 -0.38 -0.55 8.42 7.47 3iufA1 LYS 216 HA -0.05 0.08 0.36 -0.75 4.32 3.95 3iufA1 LYS 216 HB2 -0.02 0.01 0.05 -0.04 1.87 1.87 3iufA1 LYS 216 HB3 -0.17 -0.11 0.02 -0.04 1.79 1.48 3iufA1 LYS 216 HG2 -0.48 0.15 -0.19 -0.04 1.46 0.90 3iufA1 LYS 216 HG3 -0.15 0.01 0.05 -0.04 1.46 1.33 3iufA1 LYS 216 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 3iufA1 LYS 216 HD3 -0.03 -0.06 -0.05 -0.04 1.68 1.50 3iufA1 LYS 216 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 3iufA1 LYS 216 HE3 -0.43 0.01 -0.05 -0.04 2.99 2.48 3iufA1 ARG 217 H -0.13 0.10 0.24 -0.55 8.46 8.11 3iufA1 ARG 217 HA 0.04 0.36 0.88 -0.75 4.34 4.87 3iufA1 ARG 217 HB2 -0.07 -0.11 0.11 -0.04 1.90 1.79 3iufA1 ARG 217 HB3 -0.02 0.14 0.08 -0.04 1.80 1.96 3iufA1 ARG 217 HG2 0.00 0.08 -0.05 -0.04 1.67 1.66 3iufA1 ARG 217 HG3 -0.01 0.16 -0.01 -0.04 1.67 1.77 3iufA1 ARG 217 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 3iufA1 ARG 217 HD3 -0.03 -0.09 0.00 -0.04 3.22 3.07 3iufA1 TYR 218 H 0.16 0.68 0.22 -0.55 8.29 8.81 3iufA1 TYR 218 HA 0.05 0.11 0.82 -0.75 4.56 4.78 3iufA1 TYR 218 HB2 0.11 0.03 -0.11 -0.04 3.06 3.05 3iufA1 TYR 218 HB3 0.08 -0.10 -0.01 -0.04 2.98 2.92 3iufA1 TYR 218 HD2 0.01 -0.00 -0.20 -0.04 7.15 6.92 3iufA1 TYR 218 HE2 -0.19 -0.02 -0.12 -0.04 6.85 6.48 3iufA1 LYS 219 H 0.14 0.14 0.18 -0.55 8.42 8.33 3iufA1 LYS 219 HA 0.12 0.27 0.89 -0.75 4.32 4.85 3iufA1 LYS 219 HB2 0.08 0.06 0.18 -0.04 1.87 2.14 3iufA1 LYS 219 HB3 0.05 0.10 0.20 -0.04 1.79 2.10 3iufA1 ASN 220 H 0.21 0.05 -0.01 -0.55 8.53 8.24 3iufA1 ASN 220 HA 0.14 0.00 0.90 -0.75 4.76 5.05 3iufA1 ASN 220 HB2 0.05 0.00 -0.01 -0.04 2.88 2.88 3iufA1 ASN 220 HB3 0.02 0.00 0.06 -0.04 2.79 2.84 3iufA1 ASN 220 HD21 0.05 0.04 -0.06 -0.04 7.03 7.02 3iufA1 ASN 220 HD22 0.06 0.05 -0.03 -0.04 7.74 7.78 3iufA1 ARG 221 H -0.18 0.26 0.14 -0.55 8.46 8.13 3iufA1 ARG 221 HA -0.44 0.09 0.31 -0.75 4.34 3.55 3iufA1 ARG 221 HB2 -0.20 0.05 0.10 -0.04 1.90 1.81 3iufA1 ARG 221 HB3 -0.29 0.03 0.03 -0.04 1.80 1.54 3iufA1 ARG 221 HG2 -1.08 0.04 -0.00 -0.04 1.67 0.58 3iufA1 ARG 221 HG3 -0.55 -0.02 0.08 -0.04 1.67 1.14 3iufA1 ARG 221 HD2 -0.12 0.05 0.01 -0.04 3.22 3.12 3iufA1 ARG 221 HD3 -0.13 0.00 0.03 -0.04 3.22 3.07 3iufA1 PRO 222 HA -0.06 0.11 0.45 -0.51 4.44 4.44 3iufA1 PRO 222 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.25 3iufA1 PRO 222 HB3 -0.02 0.09 0.07 -0.04 2.02 2.12 3iufA1 PRO 222 HG2 -0.02 0.09 0.04 -0.04 2.03 2.09 3iufA1 PRO 222 HG3 -0.04 0.09 0.03 -0.04 2.03 2.07 3iufA1 PRO 222 HD2 -0.04 0.03 -0.02 -0.04 3.68 3.61 3iufA1 PRO 222 HD3 -0.08 0.08 0.14 -0.04 3.65 3.75 3iufA1 GLY 223 H -0.04 0.12 -0.34 -0.55 8.43 7.63 3iufA1 GLY 223 HA2 -0.02 0.09 0.43 -0.51 4.01 3.99 3iufA1 GLY 223 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 3iufA1 LEU 224 H -0.29 0.33 -0.08 -0.55 8.37 7.78 3iufA1 LEU 224 HA -0.86 0.04 0.44 -0.75 4.35 3.21 3iufA1 LEU 224 HB2 -0.11 -0.00 -0.06 -0.04 1.64 1.43 3iufA1 LEU 224 HB3 -0.17 0.08 0.04 -0.04 1.64 1.55 3iufA1 LEU 224 HG 0.01 0.01 -0.23 -0.04 1.64 1.39 3iufA1 LEU 224 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.86 3iufA1 LEU 224 HD23 0.11 0.02 -0.21 -0.04 0.89 0.78 3iufA1 SER 225 H -0.13 0.57 -0.18 -0.55 8.46 8.17 3iufA1 SER 225 HA -0.08 0.01 0.33 -0.75 4.49 4.00 3iufA1 SER 225 HB2 -0.09 0.02 0.07 -0.04 3.95 3.91 3iufA1 SER 225 HB3 -0.03 0.12 0.14 -0.04 3.93 4.12 3iufA1 TYR 226 H 0.08 0.45 -0.24 -0.55 8.29 8.04 3iufA1 TYR 226 HA 0.03 0.03 0.39 -0.75 4.56 4.26 3iufA1 TYR 226 HB2 0.02 0.03 0.13 -0.04 3.06 3.19 3iufA1 TYR 226 HB3 0.00 0.10 0.16 -0.04 2.98 3.20 3iufA1 TYR 226 HD2 0.11 0.00 -0.07 -0.04 7.15 7.14 3iufA1 TYR 226 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.79 3iufA1 HIS 227 H 0.09 0.40 -0.11 -0.55 8.41 8.24 3iufA1 HIS 227 HA 0.01 0.01 0.40 -0.75 4.63 4.29 3iufA1 HIS 227 HB2 0.06 0.01 0.09 -0.04 3.26 3.38 3iufA1 HIS 227 HB3 -0.13 0.07 0.17 -0.04 3.20 3.27 3iufA1 HIS 227 HD2 0.12 0.02 -0.22 -0.04 6.97 6.85 3iufA1 HIS 227 HE1 0.11 0.01 -0.01 -0.04 7.75 7.82 3iufA1 TYR 228 H 0.17 0.75 -0.11 -0.55 8.29 8.56 3iufA1 TYR 228 HA 0.05 -0.05 0.34 -0.75 4.56 4.15 3iufA1 TYR 228 HB2 0.01 0.00 0.07 -0.04 3.06 3.11 3iufA1 TYR 228 HB3 -0.05 0.12 0.10 -0.04 2.98 3.10 3iufA1 TYR 228 HD2 -0.00 0.00 -0.13 -0.04 7.15 6.98 3iufA1 TYR 228 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.79 3iufA1 ALA 229 H -0.08 0.48 -0.20 -0.55 8.40 8.06 3iufA1 ALA 229 HA -0.14 -0.01 0.41 -0.75 4.34 3.85 3iufA1 ALA 229 HB3 -0.55 -0.00 0.11 -0.04 1.41 0.93 3iufA1 HIS 230 H -0.29 0.30 -0.28 -0.55 8.41 7.59 3iufA1 HIS 230 HA -0.17 0.20 0.82 -0.75 4.63 4.73 3iufA1 HIS 230 HB2 -0.40 0.04 0.03 -0.04 3.26 2.89 3iufA1 HIS 230 HB3 -0.23 -0.07 0.08 -0.04 3.20 2.94 3iufA1 HIS 230 HD2 -1.36 0.06 0.03 -0.04 6.97 5.66 3iufA1 HIS 230 HE1 -0.08 -0.03 -0.04 -0.04 7.75 7.56 3iufA1 SER 231 H -0.30 0.46 0.10 -0.55 8.46 8.17 3iufA1 SER 231 HA -0.34 0.09 0.79 -0.75 4.49 4.28 3iufA1 SER 231 HB2 -0.85 0.04 0.07 -0.04 3.95 3.17 3iufA1 SER 231 HB3 -1.21 -0.10 0.09 -0.04 3.93 2.67 3iufA1 HIS 232 H -0.33 0.12 0.18 -0.55 8.41 7.83 3iufA1 HIS 232 HA -0.05 0.00 0.31 -0.75 4.63 4.13 3iufA1 HIS 232 HB2 -0.11 0.22 -0.03 -0.04 3.26 3.30 3iufA1 HIS 232 HB3 -0.05 -0.02 0.13 -0.04 3.20 3.21 3iufA1 HIS 232 HD2 -0.08 0.08 -0.15 -0.04 6.97 6.78 3iufA1 HIS 232 HE1 0.08 0.03 -0.03 -0.04 7.75 7.79 3iufA1 LEU 233 H -0.06 0.08 -0.22 -0.55 8.37 7.63 3iufA1 LEU 233 HA -0.02 0.11 0.70 -0.75 4.35 4.39 3iufA1 LEU 233 HB2 -0.04 0.00 -0.04 -0.04 1.64 1.53 3iufA1 LEU 233 HB3 -0.03 -0.00 -0.00 -0.04 1.64 1.57 3iufA1 LEU 233 HG -0.09 0.04 -0.52 -0.04 1.64 1.03 3iufA1 LEU 233 HD13 -0.04 0.06 0.00 -0.04 0.93 0.91 3iufA1 LEU 233 HD23 -0.06 0.01 -0.16 -0.04 0.89 0.64 3iufA1 ALA 234 H -0.01 0.11 0.06 -0.55 8.40 8.02 3iufA1 ALA 234 HA -0.00 0.13 0.34 -0.75 4.34 4.05 3iufA1 ALA 234 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46