============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 6 0.900 -41.261 10.399 -13.270 -99.200 -91.000 HIS 10 0.900 -46.304 -1.797 -21.063 -99.200 -91.000 HIS 11 0.900 -51.190 6.003 -16.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gcmF1 GLY 1039 HA2 -0.01 -0.06 0.21 -0.51 4.01 3.65 3gcmF1 GLY 1039 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.61 3gcmF1 ALA 1040 H -0.01 0.16 0.11 -0.55 8.40 8.12 3gcmF1 ALA 1040 HA 0.03 0.15 0.92 -0.75 4.34 4.68 3gcmF1 ALA 1040 HB3 0.09 0.01 -0.00 -0.04 1.41 1.47 3gcmF1 ALA 1041 H 0.03 0.14 0.16 -0.55 8.40 8.18 3gcmF1 ALA 1041 HA -0.03 0.23 0.91 -0.75 4.34 4.70 3gcmF1 ALA 1041 HB3 0.00 -0.00 0.06 -0.04 1.41 1.42 3gcmF1 GLY 1042 H -0.02 0.17 0.16 -0.55 8.43 8.20 3gcmF1 GLY 1042 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 3gcmF1 GLY 1042 HA3 0.07 0.19 0.89 -0.51 4.01 4.65 3gcmF1 GLY 1043 H 0.02 0.18 0.18 -0.55 8.43 8.27 3gcmF1 GLY 1043 HA2 -0.06 0.14 0.52 -0.51 4.01 4.10 3gcmF1 GLY 1043 HA3 -0.04 0.10 0.34 -0.51 4.01 3.90 3gcmF1 HIS 1044 H 0.14 0.08 -0.06 -0.55 8.41 8.02 3gcmF1 HIS 1044 HA -0.06 0.13 0.51 -0.75 4.63 4.46 3gcmF1 HIS 1044 HB2 -0.02 0.04 0.09 -0.04 3.26 3.33 3gcmF1 HIS 1044 HB3 -0.03 -0.07 0.08 -0.04 3.20 3.14 3gcmF1 HIS 1044 HD2 -0.01 0.01 -0.08 -0.04 6.97 6.84 3gcmF1 HIS 1044 HE1 -0.01 0.02 -0.13 -0.04 7.75 7.59 3gcmF1 THR 1045 H -0.23 0.03 -0.89 -0.55 8.28 6.64 3gcmF1 THR 1045 HA -0.37 0.17 0.53 -0.75 4.39 3.97 3gcmF1 THR 1045 HB -0.18 0.17 -0.11 -0.04 4.32 4.16 3gcmF1 THR 1045 HG23 -0.13 0.05 0.02 -0.04 1.22 1.11 3gcmF1 ALA 1046 H -0.13 0.19 -0.23 -0.55 8.40 7.68 3gcmF1 ALA 1046 HA -0.08 -0.09 0.33 -0.75 4.34 3.75 3gcmF1 ALA 1046 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 3gcmF1 THR 1047 H -0.09 0.04 0.21 -0.55 8.28 7.90 3gcmF1 THR 1047 HA -0.17 0.17 0.62 -0.75 4.39 4.27 3gcmF1 THR 1047 HB -0.36 -0.01 0.09 -0.04 4.32 4.00 3gcmF1 THR 1047 HG23 -0.10 0.01 0.07 -0.04 1.22 1.16 3gcmF1 HIS 1048 H -0.02 0.08 -0.01 -0.55 8.41 7.93 3gcmF1 HIS 1048 HA 0.04 0.20 0.66 -0.75 4.63 4.77 3gcmF1 HIS 1048 HB2 0.02 -0.05 0.00 -0.04 3.26 3.19 3gcmF1 HIS 1048 HB3 0.03 0.00 -0.00 -0.04 3.20 3.18 3gcmF1 HIS 1048 HD2 0.01 0.01 0.09 -0.04 6.97 7.04 3gcmF1 HIS 1048 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.64 3gcmF1 HIS 1049 H 0.19 0.27 0.10 -0.55 8.41 8.43 3gcmF1 HIS 1049 HA 0.04 0.10 0.84 -0.75 4.63 4.85 3gcmF1 HIS 1049 HB2 0.02 0.08 -0.34 -0.04 3.26 2.98 3gcmF1 HIS 1049 HB3 0.03 0.00 -0.03 -0.04 3.20 3.15 3gcmF1 HIS 1049 HD2 0.02 -0.05 0.09 -0.04 6.97 6.98 3gcmF1 HIS 1049 HE1 0.02 -0.02 -0.08 -0.04 7.75 7.62 3gcmF1 ALA 1050 H 0.23 0.29 0.19 -0.55 8.40 8.56 3gcmF1 ALA 1050 HA -0.12 0.12 0.63 -0.75 4.34 4.21 3gcmF1 ALA 1050 HB3 0.00 0.02 -0.03 -0.04 1.41 1.37 3gcmF1 SER 1051 H -0.08 0.28 0.18 -0.55 8.46 8.29 3gcmF1 SER 1051 HA 0.00 0.14 0.71 -0.75 4.49 4.58 3gcmF1 SER 1051 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 3gcmF1 SER 1051 HB3 -0.00 0.06 -0.18 -0.04 3.93 3.77 3gcmF1 ALA 1052 H 0.00 0.29 0.17 -0.55 8.40 8.31 3gcmF1 ALA 1052 HA -0.01 0.08 0.65 -0.75 4.34 4.30 3gcmF1 ALA 1052 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 3gcmF1 ALA 1053 H -0.00 0.09 0.10 -0.55 8.40 8.04 3gcmF1 ALA 1053 HA 0.00 0.10 0.60 -0.75 4.34 4.28 3gcmF1 ALA 1053 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 3gcmF1 PRO 1054 HA 0.00 0.04 0.51 -0.51 4.44 4.48 3gcmF1 PRO 1054 HB2 0.00 0.00 0.05 -0.04 2.28 2.29 3gcmF1 PRO 1054 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 3gcmF1 PRO 1054 HG2 0.00 0.02 0.09 -0.04 2.03 2.11 3gcmF1 PRO 1054 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 3gcmF1 PRO 1054 HD2 0.00 0.07 0.21 -0.04 3.68 3.93 3gcmF1 PRO 1054 HD3 0.01 0.12 0.22 -0.04 3.65 3.96 3gcmF1 ALA 1055 H 0.00 0.21 0.20 -0.55 8.40 8.26 3gcmF1 ALA 1055 HA 0.00 0.07 0.70 -0.75 4.34 4.36 3gcmF1 ALA 1055 HB3 -0.00 0.04 -0.16 -0.04 1.41 1.25 3gcmF1 ARG 1056 H -0.00 0.13 0.12 -0.55 8.46 8.16 3gcmF1 ARG 1056 HA 0.00 0.14 0.80 -0.75 4.34 4.53 3gcmF1 ARG 1056 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 3gcmF1 ARG 1056 HB3 -0.00 -0.06 0.16 -0.04 1.80 1.86 3gcmF1 ARG 1056 HG2 -0.00 0.10 -0.22 -0.04 1.67 1.51 3gcmF1 ARG 1056 HG3 -0.00 0.05 -0.03 -0.04 1.67 1.65 3gcmF1 ARG 1056 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.15 3gcmF1 ARG 1056 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.14 3gcmF1 PRO 1057 HA -0.00 0.04 0.40 -0.51 4.44 4.36 3gcmF1 PRO 1057 HB2 -0.00 0.14 0.03 -0.04 2.28 2.41 3gcmF1 PRO 1057 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.06 3gcmF1 PRO 1057 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.01 3gcmF1 PRO 1057 HG3 0.00 0.02 0.06 -0.04 2.03 2.06 3gcmF1 PRO 1057 HD2 0.00 0.04 0.22 -0.04 3.68 3.89 3gcmF1 PRO 1057 HD3 0.00 0.22 0.21 -0.04 3.65 4.03 3gcmF1 GLN 1058 H -0.00 0.04 0.13 -0.55 8.47 8.10 3gcmF1 GLN 1058 HA -0.00 0.10 0.52 -0.75 4.36 4.22 3gcmF1 GLN 1058 HB2 -0.00 -0.06 0.15 -0.04 2.15 2.19 3gcmF1 GLN 1058 HB3 -0.00 0.09 -0.04 -0.04 2.02 2.03 3gcmF1 GLN 1058 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 3gcmF1 GLN 1058 HG3 -0.00 0.02 0.06 -0.04 2.39 2.43 3gcmF1 GLN 1058 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 3gcmF1 GLN 1058 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 3gcmF1 PRO 1059 HA -0.00 0.13 -0.00 -0.51 4.44 4.06 3gcmF1 PRO 1059 HB2 -0.00 0.01 0.07 -0.04 2.28 2.32 3gcmF1 PRO 1059 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 3gcmF1 PRO 1059 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 3gcmF1 PRO 1059 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 3gcmF1 PRO 1059 HD2 -0.00 0.08 0.10 -0.04 3.68 3.81 3gcmF1 PRO 1059 HD3 -0.00 0.12 0.22 -0.04 3.65 3.95