============================================================================= 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 -6.135 -5.948 42.848 -99.200 -91.000 HIS 10 0.900 2.959 -2.531 31.030 -99.200 -91.000 HIS 11 0.900 -1.321 3.918 37.599 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gcmD1 GLY 1039 HA2 0.00 -0.05 0.17 -0.51 4.01 3.63 3gcmD1 GLY 1039 HA3 0.01 -0.04 0.14 -0.51 4.01 3.60 3gcmD1 ALA 1040 H -0.00 0.30 0.12 -0.55 8.40 8.27 3gcmD1 ALA 1040 HA 0.03 0.12 0.97 -0.75 4.34 4.71 3gcmD1 ALA 1040 HB3 0.11 0.01 -0.03 -0.04 1.41 1.46 3gcmD1 ALA 1041 H 0.04 0.12 0.17 -0.55 8.40 8.18 3gcmD1 ALA 1041 HA -0.03 0.23 0.86 -0.75 4.34 4.65 3gcmD1 ALA 1041 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 3gcmD1 GLY 1042 H -0.01 0.15 0.13 -0.55 8.43 8.16 3gcmD1 GLY 1042 HA2 0.04 0.05 0.34 -0.51 4.01 3.92 3gcmD1 GLY 1042 HA3 0.11 0.20 0.86 -0.51 4.01 4.67 3gcmD1 GLY 1043 H 0.07 0.18 0.17 -0.55 8.43 8.30 3gcmD1 GLY 1043 HA2 0.01 0.11 0.41 -0.51 4.01 4.04 3gcmD1 GLY 1043 HA3 0.04 0.08 0.34 -0.51 4.01 3.96 3gcmD1 HIS 1044 H 0.20 0.08 -0.18 -0.55 8.41 7.96 3gcmD1 HIS 1044 HA -0.04 0.13 0.46 -0.75 4.63 4.41 3gcmD1 HIS 1044 HB2 -0.03 0.04 0.07 -0.04 3.26 3.31 3gcmD1 HIS 1044 HB3 -0.02 -0.06 0.06 -0.04 3.20 3.14 3gcmD1 HIS 1044 HD2 -0.02 0.01 -0.15 -0.04 6.97 6.76 3gcmD1 HIS 1044 HE1 -0.01 0.13 -0.05 -0.04 7.75 7.77 3gcmD1 THR 1045 H -0.30 0.20 -0.65 -0.55 8.28 6.98 3gcmD1 THR 1045 HA -0.30 0.17 0.50 -0.75 4.39 4.01 3gcmD1 THR 1045 HB -0.18 0.01 -0.10 -0.04 4.32 4.00 3gcmD1 THR 1045 HG23 -0.15 0.05 0.03 -0.04 1.22 1.11 3gcmD1 ALA 1046 H -0.08 0.23 -0.39 -0.55 8.40 7.60 3gcmD1 ALA 1046 HA -0.03 -0.10 0.34 -0.75 4.34 3.79 3gcmD1 ALA 1046 HB3 0.02 0.06 0.06 -0.04 1.41 1.51 3gcmD1 THR 1047 H -0.05 0.04 0.22 -0.55 8.28 7.93 3gcmD1 THR 1047 HA -0.16 0.17 0.66 -0.75 4.39 4.30 3gcmD1 THR 1047 HB -0.10 0.05 0.15 -0.04 4.32 4.38 3gcmD1 THR 1047 HG23 -0.08 -0.02 -0.02 -0.04 1.22 1.06 3gcmD1 HIS 1048 H 0.02 0.11 0.01 -0.55 8.41 8.00 3gcmD1 HIS 1048 HA 0.04 0.18 0.48 -0.75 4.63 4.58 3gcmD1 HIS 1048 HB2 0.01 -0.05 -0.01 -0.04 3.26 3.17 3gcmD1 HIS 1048 HB3 0.02 -0.01 0.03 -0.04 3.20 3.20 3gcmD1 HIS 1048 HD2 0.01 -0.01 0.10 -0.04 6.97 7.03 3gcmD1 HIS 1048 HE1 0.00 -0.03 -0.05 -0.04 7.75 7.63 3gcmD1 HIS 1049 H 0.18 0.27 0.11 -0.55 8.41 8.43 3gcmD1 HIS 1049 HA 0.04 0.10 0.81 -0.75 4.63 4.83 3gcmD1 HIS 1049 HB2 0.02 0.09 -0.31 -0.04 3.26 3.02 3gcmD1 HIS 1049 HB3 0.02 0.00 -0.08 -0.04 3.20 3.11 3gcmD1 HIS 1049 HD2 0.01 0.02 0.03 -0.04 6.97 6.98 3gcmD1 HIS 1049 HE1 0.01 -0.03 -0.14 -0.04 7.75 7.55 3gcmD1 ALA 1050 H -0.47 0.31 0.19 -0.55 8.40 7.87 3gcmD1 ALA 1050 HA -0.22 0.10 0.53 -0.75 4.34 3.99 3gcmD1 ALA 1050 HB3 -0.09 0.03 -0.02 -0.04 1.41 1.29 3gcmD1 SER 1051 H -0.12 0.28 0.17 -0.55 8.46 8.24 3gcmD1 SER 1051 HA -0.09 0.14 0.73 -0.75 4.49 4.51 3gcmD1 SER 1051 HB2 -0.00 0.03 0.01 -0.04 3.95 3.94 3gcmD1 SER 1051 HB3 -0.09 0.06 -0.17 -0.04 3.93 3.68 3gcmD1 ALA 1052 H -0.02 0.27 0.15 -0.55 8.40 8.25 3gcmD1 ALA 1052 HA -0.01 0.09 0.76 -0.75 4.34 4.43 3gcmD1 ALA 1052 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.35 3gcmD1 ALA 1053 H 0.00 0.09 0.10 -0.55 8.40 8.04 3gcmD1 ALA 1053 HA 0.00 0.09 0.59 -0.75 4.34 4.27 3gcmD1 ALA 1053 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 3gcmD1 PRO 1054 HA -0.00 0.03 0.44 -0.51 4.44 4.40 3gcmD1 PRO 1054 HB2 0.00 0.00 0.06 -0.04 2.28 2.30 3gcmD1 PRO 1054 HB3 0.00 0.03 0.08 -0.04 2.02 2.08 3gcmD1 PRO 1054 HG2 0.00 0.02 0.09 -0.04 2.03 2.11 3gcmD1 PRO 1054 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 3gcmD1 PRO 1054 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 3gcmD1 PRO 1054 HD3 0.00 0.13 0.23 -0.04 3.65 3.97 3gcmD1 ALA 1055 H -0.00 0.19 0.20 -0.55 8.40 8.25 3gcmD1 ALA 1055 HA -0.00 0.09 0.79 -0.75 4.34 4.46 3gcmD1 ALA 1055 HB3 -0.00 0.04 -0.13 -0.04 1.41 1.27 3gcmD1 ARG 1056 H -0.00 0.14 0.13 -0.55 8.46 8.18 3gcmD1 ARG 1056 HA -0.00 0.14 0.78 -0.75 4.34 4.51 3gcmD1 ARG 1056 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.90 3gcmD1 ARG 1056 HB3 -0.00 -0.04 0.15 -0.04 1.80 1.86 3gcmD1 ARG 1056 HG2 -0.00 0.24 -0.21 -0.04 1.67 1.65 3gcmD1 ARG 1056 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 3gcmD1 ARG 1056 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3gcmD1 ARG 1056 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3gcmD1 PRO 1057 HA -0.00 0.01 0.37 -0.51 4.44 4.31 3gcmD1 PRO 1057 HB2 -0.00 0.11 -0.02 -0.04 2.28 2.33 3gcmD1 PRO 1057 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.07 3gcmD1 PRO 1057 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 3gcmD1 PRO 1057 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 3gcmD1 PRO 1057 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 3gcmD1 PRO 1057 HD3 -0.00 0.20 0.30 -0.04 3.65 4.11 3gcmD1 GLN 1058 H -0.00 0.03 0.14 -0.55 8.47 8.09 3gcmD1 GLN 1058 HA -0.00 0.09 0.41 -0.75 4.36 4.10 3gcmD1 PRO 1059 HA -0.00 0.08 0.10 -0.51 4.44 4.11 3gcmD1 PRO 1059 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 3gcmD1 PRO 1059 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 3gcmD1 PRO 1059 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 3gcmD1 PRO 1059 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 3gcmD1 PRO 1059 HD2 -0.00 0.05 0.18 -0.04 3.68 3.87 3gcmD1 PRO 1059 HD3 -0.00 0.15 0.15 -0.04 3.65 3.92