============================================================================= 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 78.115 71.215-131.488 -99.200 -91.000 HIS 10 0.900 66.990 69.994-142.261 -99.200 -91.000 HIS 11 0.900 75.179 76.158-141.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1cS1 GLY 1039 HA2 0.00 -0.05 0.21 -0.51 4.01 3.67 3h1cS1 GLY 1039 HA3 0.00 -0.04 0.16 -0.51 4.01 3.62 3h1cS1 ALA 1040 H -0.01 0.28 0.16 -0.55 8.40 8.28 3h1cS1 ALA 1040 HA 0.02 0.11 0.65 -0.75 4.34 4.36 3h1cS1 ALA 1040 HB3 0.08 0.01 -0.05 -0.04 1.41 1.40 3h1cS1 ALA 1041 H 0.02 0.18 0.18 -0.55 8.40 8.24 3h1cS1 ALA 1041 HA -0.07 0.24 0.96 -0.75 4.34 4.71 3h1cS1 ALA 1041 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 3h1cS1 GLY 1042 H -0.09 0.23 0.15 -0.55 8.43 8.18 3h1cS1 GLY 1042 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 3h1cS1 GLY 1042 HA3 -0.03 0.18 0.84 -0.51 4.01 4.49 3h1cS1 GLY 1043 H 0.05 0.19 0.15 -0.55 8.43 8.27 3h1cS1 GLY 1043 HA2 -0.00 0.13 0.41 -0.51 4.01 4.04 3h1cS1 GLY 1043 HA3 0.05 0.07 0.33 -0.51 4.01 3.95 3h1cS1 HIS 1044 H 0.04 0.04 -0.27 -0.55 8.41 7.68 3h1cS1 HIS 1044 HA -0.02 0.15 0.56 -0.75 4.63 4.57 3h1cS1 HIS 1044 HB2 -0.02 0.05 0.03 -0.04 3.26 3.29 3h1cS1 HIS 1044 HB3 -0.01 -0.02 0.04 -0.04 3.20 3.16 3h1cS1 HIS 1044 HD2 -0.01 0.03 -0.25 -0.04 6.97 6.69 3h1cS1 HIS 1044 HE1 -0.00 0.16 0.05 -0.04 7.75 7.92 3h1cS1 THR 1045 H -0.47 0.18 -0.54 -0.55 8.28 6.91 3h1cS1 THR 1045 HA -0.10 0.20 0.63 -0.75 4.39 4.36 3h1cS1 THR 1045 HB -0.26 0.02 -0.08 -0.04 4.32 3.96 3h1cS1 THR 1045 HG23 -0.07 0.03 0.10 -0.04 1.22 1.24 3h1cS1 ALA 1046 H -0.04 0.21 -0.69 -0.55 8.40 7.33 3h1cS1 ALA 1046 HA -0.02 0.03 0.62 -0.75 4.34 4.22 3h1cS1 ALA 1046 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 3h1cS1 THR 1047 H -0.01 0.11 0.17 -0.55 8.28 8.01 3h1cS1 THR 1047 HA -0.12 0.14 0.49 -0.75 4.39 4.15 3h1cS1 THR 1047 HB -0.07 0.04 0.10 -0.04 4.32 4.35 3h1cS1 THR 1047 HG23 0.08 -0.01 0.03 -0.04 1.22 1.29 3h1cS1 HIS 1048 H 0.06 0.10 -0.10 -0.55 8.41 7.93 3h1cS1 HIS 1048 HA 0.04 0.17 0.73 -0.75 4.63 4.82 3h1cS1 HIS 1048 HB2 0.01 -0.05 0.03 -0.04 3.26 3.21 3h1cS1 HIS 1048 HB3 0.01 0.02 -0.04 -0.04 3.20 3.15 3h1cS1 HIS 1048 HD2 0.01 0.00 0.04 -0.04 6.97 6.98 3h1cS1 HIS 1048 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 3h1cS1 HIS 1049 H 0.17 0.24 0.10 -0.55 8.41 8.38 3h1cS1 HIS 1049 HA 0.04 0.16 0.93 -0.75 4.63 5.00 3h1cS1 HIS 1049 HB2 0.02 0.07 -0.17 -0.04 3.26 3.14 3h1cS1 HIS 1049 HB3 0.02 -0.01 0.02 -0.04 3.20 3.19 3h1cS1 HIS 1049 HD2 0.02 0.05 0.02 -0.04 6.97 7.01 3h1cS1 HIS 1049 HE1 0.01 -0.03 -0.13 -0.04 7.75 7.56 3h1cS1 ALA 1050 H -0.46 0.28 0.15 -0.55 8.40 7.82 3h1cS1 ALA 1050 HA -0.10 0.12 0.70 -0.75 4.34 4.30 3h1cS1 ALA 1050 HB3 -0.06 0.02 -0.06 -0.04 1.41 1.27 3h1cS1 SER 1051 H -0.07 0.25 0.16 -0.55 8.46 8.25 3h1cS1 SER 1051 HA -0.09 0.17 0.92 -0.75 4.49 4.74 3h1cS1 SER 1051 HB2 -0.01 0.00 -0.11 -0.04 3.95 3.79 3h1cS1 SER 1051 HB3 0.03 -0.01 0.02 -0.04 3.93 3.93 3h1cS1 ALA 1052 H -0.02 0.25 0.18 -0.55 8.40 8.27 3h1cS1 ALA 1052 HA -0.01 0.15 0.82 -0.75 4.34 4.55 3h1cS1 ALA 1052 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.32 3h1cS1 ALA 1053 H -0.00 0.17 0.14 -0.55 8.40 8.16 3h1cS1 ALA 1053 HA 0.00 0.20 0.88 -0.75 4.34 4.67 3h1cS1 ALA 1053 HB3 0.00 0.01 0.01 -0.04 1.41 1.40 3h1cS1 PRO 1054 HA -0.00 0.03 0.50 -0.51 4.44 4.46 3h1cS1 PRO 1054 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 3h1cS1 PRO 1054 HB3 -0.00 0.02 0.10 -0.04 2.02 2.11 3h1cS1 PRO 1054 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 3h1cS1 PRO 1054 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 3h1cS1 PRO 1054 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 3h1cS1 PRO 1054 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 3h1cS1 ALA 1055 H -0.00 0.24 0.24 -0.55 8.40 8.33 3h1cS1 ALA 1055 HA -0.00 0.08 0.68 -0.75 4.34 4.35 3h1cS1 ALA 1055 HB3 -0.00 0.02 -0.09 -0.04 1.41 1.30 3h1cS1 ARG 1056 H -0.00 0.11 0.12 -0.55 8.46 8.14 3h1cS1 ARG 1056 HA -0.00 0.11 0.62 -0.75 4.34 4.31 3h1cS1 ARG 1056 HB2 -0.00 -0.04 0.11 -0.04 1.90 1.93 3h1cS1 ARG 1056 HB3 -0.00 -0.03 0.12 -0.04 1.80 1.85 3h1cS1 ARG 1056 HG2 -0.00 0.19 -0.11 -0.04 1.67 1.71 3h1cS1 ARG 1056 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 3h1cS1 ARG 1056 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 3h1cS1 ARG 1056 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 3h1cS1 PRO 1057 HA -0.00 0.02 0.35 -0.51 4.44 4.30 3h1cS1 PRO 1057 HB2 -0.00 0.10 -0.10 -0.04 2.28 2.23 3h1cS1 PRO 1057 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 3h1cS1 PRO 1057 HG2 -0.00 0.01 0.02 -0.04 2.03 2.02 3h1cS1 PRO 1057 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 3h1cS1 PRO 1057 HD2 -0.00 0.03 0.23 -0.04 3.68 3.90 3h1cS1 PRO 1057 HD3 -0.00 0.20 0.26 -0.04 3.65 4.06 3h1cS1 GLN 1058 H -0.00 0.08 0.13 -0.55 8.47 8.14 3h1cS1 GLN 1058 HA -0.00 0.12 0.58 -0.75 4.36 4.30 3h1cS1 GLN 1058 HB2 -0.00 0.01 0.12 -0.04 2.15 2.24 3h1cS1 GLN 1058 HB3 -0.00 -0.01 0.16 -0.04 2.02 2.13 3h1cS1 GLN 1058 HG2 -0.00 -0.02 -0.00 -0.04 2.40 2.33 3h1cS1 GLN 1058 HG3 -0.00 -0.02 -0.18 -0.04 2.39 2.15 3h1cS1 GLN 1058 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 3h1cS1 GLN 1058 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 3h1cS1 PRO 1059 HA -0.00 0.12 0.18 -0.51 4.44 4.23 3h1cS1 PRO 1059 HB2 -0.00 0.00 0.07 -0.04 2.28 2.31 3h1cS1 PRO 1059 HB3 -0.00 0.04 0.04 -0.04 2.02 2.07 3h1cS1 PRO 1059 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 3h1cS1 PRO 1059 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 3h1cS1 PRO 1059 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 3h1cS1 PRO 1059 HD3 -0.00 0.32 0.26 -0.04 3.65 4.19