============================================================================= 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 5 0.900 -61.725 -40.824 26.520 -99.200 -91.000 HIS 9 0.900 -50.614 -50.359 31.847 -99.200 -91.000 HIS 10 0.900 -57.477 -47.109 35.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gcmE1 ALA 1040 HA 0.02 -0.11 0.22 -0.75 4.34 3.72 3gcmE1 ALA 1040 HB3 0.04 -0.00 0.00 -0.04 1.41 1.41 3gcmE1 ALA 1041 H 0.02 0.10 0.13 -0.55 8.40 8.10 3gcmE1 ALA 1041 HA -0.08 0.26 0.89 -0.75 4.34 4.66 3gcmE1 ALA 1041 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 3gcmE1 GLY 1042 H -0.05 0.16 0.13 -0.55 8.43 8.13 3gcmE1 GLY 1042 HA2 0.01 0.05 0.36 -0.51 4.01 3.91 3gcmE1 GLY 1042 HA3 0.07 0.19 0.87 -0.51 4.01 4.63 3gcmE1 GLY 1043 H 0.03 0.18 0.15 -0.55 8.43 8.25 3gcmE1 GLY 1043 HA2 -0.03 0.12 0.43 -0.51 4.01 4.02 3gcmE1 GLY 1043 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 3gcmE1 HIS 1044 H 0.11 0.05 -0.30 -0.55 8.41 7.73 3gcmE1 HIS 1044 HA -0.06 0.14 0.54 -0.75 4.63 4.49 3gcmE1 HIS 1044 HB2 -0.04 0.04 0.06 -0.04 3.26 3.28 3gcmE1 HIS 1044 HB3 -0.03 -0.06 0.04 -0.04 3.20 3.11 3gcmE1 HIS 1044 HD2 -0.03 0.01 -0.20 -0.04 6.97 6.70 3gcmE1 HIS 1044 HE1 -0.01 0.12 0.01 -0.04 7.75 7.82 3gcmE1 THR 1045 H -0.40 0.23 -0.52 -0.55 8.28 7.04 3gcmE1 THR 1045 HA -0.24 0.19 0.58 -0.75 4.39 4.17 3gcmE1 THR 1045 HB -0.19 0.03 0.07 -0.04 4.32 4.19 3gcmE1 THR 1045 HG23 -0.61 -0.00 -0.30 -0.04 1.22 0.26 3gcmE1 ALA 1046 H -0.13 0.19 -0.58 -0.55 8.40 7.32 3gcmE1 ALA 1046 HA -0.08 -0.06 0.30 -0.75 4.34 3.75 3gcmE1 ALA 1046 HB3 -0.06 0.04 0.01 -0.04 1.41 1.36 3gcmE1 THR 1047 H -0.09 0.04 0.20 -0.55 8.28 7.88 3gcmE1 THR 1047 HA -0.18 0.14 0.58 -0.75 4.39 4.18 3gcmE1 THR 1047 HB -0.22 -0.08 0.15 -0.04 4.32 4.13 3gcmE1 THR 1047 HG23 -0.49 -0.01 -0.02 -0.04 1.22 0.66 3gcmE1 HIS 1048 H -0.01 0.11 0.09 -0.55 8.41 8.05 3gcmE1 HIS 1048 HA 0.11 0.22 0.76 -0.75 4.63 4.95 3gcmE1 HIS 1048 HB2 0.03 -0.04 -0.01 -0.04 3.26 3.20 3gcmE1 HIS 1048 HB3 0.03 0.01 0.03 -0.04 3.20 3.23 3gcmE1 HIS 1048 HD2 0.01 -0.03 -0.05 -0.04 6.97 6.86 3gcmE1 HIS 1048 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.69 3gcmE1 HIS 1049 H 0.21 0.27 0.13 -0.55 8.41 8.48 3gcmE1 HIS 1049 HA 0.04 0.07 0.54 -0.75 4.63 4.52 3gcmE1 HIS 1049 HB2 0.02 -0.00 0.06 -0.04 3.26 3.30 3gcmE1 HIS 1049 HB3 0.02 0.10 -0.27 -0.04 3.20 3.01 3gcmE1 HIS 1049 HD2 0.02 -0.02 -0.15 -0.04 6.97 6.78 3gcmE1 HIS 1049 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 3gcmE1 ALA 1050 H 0.05 0.30 0.19 -0.55 8.40 8.39 3gcmE1 ALA 1050 HA -0.14 0.13 0.64 -0.75 4.34 4.21 3gcmE1 ALA 1050 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 3gcmE1 SER 1051 H -0.04 0.28 0.18 -0.55 8.46 8.33 3gcmE1 SER 1051 HA 0.01 0.13 0.73 -0.75 4.49 4.61 3gcmE1 SER 1051 HB2 0.02 0.04 0.01 -0.04 3.95 3.97 3gcmE1 SER 1051 HB3 0.03 0.06 -0.17 -0.04 3.93 3.81 3gcmE1 ALA 1052 H 0.00 0.27 0.16 -0.55 8.40 8.29 3gcmE1 ALA 1052 HA -0.00 0.11 0.76 -0.75 4.34 4.45 3gcmE1 ALA 1052 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.38 3gcmE1 ALA 1053 H 0.00 0.10 0.10 -0.55 8.40 8.05 3gcmE1 ALA 1053 HA 0.00 0.11 0.63 -0.75 4.34 4.32 3gcmE1 ALA 1053 HB3 0.00 0.01 0.09 -0.04 1.41 1.46 3gcmE1 PRO 1054 HA 0.00 0.03 0.46 -0.51 4.44 4.42 3gcmE1 PRO 1054 HB2 0.00 0.00 0.05 -0.04 2.28 2.29 3gcmE1 PRO 1054 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 3gcmE1 PRO 1054 HG2 0.00 0.02 0.09 -0.04 2.03 2.11 3gcmE1 PRO 1054 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 3gcmE1 PRO 1054 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 3gcmE1 PRO 1054 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 3gcmE1 ALA 1055 H 0.00 0.20 0.20 -0.55 8.40 8.25 3gcmE1 ALA 1055 HA 0.00 0.07 0.72 -0.75 4.34 4.38 3gcmE1 ALA 1055 HB3 -0.00 0.04 -0.15 -0.04 1.41 1.26 3gcmE1 ARG 1056 H -0.00 0.14 0.12 -0.55 8.46 8.17 3gcmE1 ARG 1056 HA -0.00 0.16 0.79 -0.75 4.34 4.53 3gcmE1 ARG 1056 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.92 3gcmE1 ARG 1056 HB3 -0.00 -0.05 0.15 -0.04 1.80 1.86 3gcmE1 ARG 1056 HG2 -0.00 0.16 -0.35 -0.04 1.67 1.44 3gcmE1 ARG 1056 HG3 -0.00 0.00 0.00 -0.04 1.67 1.64 3gcmE1 ARG 1056 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.12 3gcmE1 ARG 1056 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 3gcmE1 PRO 1057 HA -0.00 0.03 0.50 -0.51 4.44 4.46 3gcmE1 PRO 1057 HB2 -0.00 0.12 -0.07 -0.04 2.28 2.28 3gcmE1 PRO 1057 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 3gcmE1 PRO 1057 HG2 -0.00 0.02 0.02 -0.04 2.03 2.02 3gcmE1 PRO 1057 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 3gcmE1 PRO 1057 HD2 -0.00 0.04 0.23 -0.04 3.68 3.91 3gcmE1 PRO 1057 HD3 -0.00 0.25 0.20 -0.04 3.65 4.06 3gcmE1 GLN 1058 H -0.00 0.08 0.15 -0.55 8.47 8.15 3gcmE1 GLN 1058 HA -0.00 0.13 0.56 -0.75 4.36 4.30 3gcmE1 PRO 1059 HA -0.00 0.17 0.27 -0.51 4.44 4.36 3gcmE1 PRO 1059 HB2 -0.00 0.00 0.07 -0.04 2.28 2.31 3gcmE1 PRO 1059 HB3 -0.00 0.04 0.02 -0.04 2.02 2.04 3gcmE1 PRO 1059 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 3gcmE1 PRO 1059 HG3 -0.00 0.08 0.06 -0.04 2.03 2.13 3gcmE1 PRO 1059 HD2 -0.00 0.07 0.12 -0.04 3.68 3.82 3gcmE1 PRO 1059 HD3 -0.00 0.15 0.25 -0.04 3.65 4.01