============================================================================= 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 23.596 109.793-118.701 -99.200 -91.000 HIS 10 0.900 13.774 103.809-108.493 -99.200 -91.000 HIS 11 0.900 18.111 113.100-108.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1cP1 GLY 1039 HA2 0.00 -0.05 0.20 -0.51 4.01 3.66 3h1cP1 GLY 1039 HA3 0.01 -0.08 0.17 -0.51 4.01 3.59 3h1cP1 ALA 1040 H 0.03 0.07 0.08 -0.55 8.40 8.03 3h1cP1 ALA 1040 HA 0.03 0.06 0.54 -0.75 4.34 4.22 3h1cP1 ALA 1040 HB3 0.14 -0.01 0.05 -0.04 1.41 1.55 3h1cP1 ALA 1041 H 0.03 0.18 0.20 -0.55 8.40 8.26 3h1cP1 ALA 1041 HA -0.09 0.19 0.84 -0.75 4.34 4.52 3h1cP1 ALA 1041 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.38 3h1cP1 GLY 1042 H -0.11 0.29 0.18 -0.55 8.43 8.24 3h1cP1 GLY 1042 HA2 -0.02 0.09 0.31 -0.51 4.01 3.88 3h1cP1 GLY 1042 HA3 0.00 0.15 0.79 -0.51 4.01 4.45 3h1cP1 GLY 1043 H 0.04 0.20 0.16 -0.55 8.43 8.29 3h1cP1 GLY 1043 HA2 0.00 0.11 0.39 -0.51 4.01 4.01 3h1cP1 GLY 1043 HA3 0.04 0.08 0.34 -0.51 4.01 3.97 3h1cP1 HIS 1044 H 0.09 0.05 -0.24 -0.55 8.41 7.76 3h1cP1 HIS 1044 HA -0.02 0.16 0.51 -0.75 4.63 4.53 3h1cP1 HIS 1044 HB2 -0.03 0.06 0.03 -0.04 3.26 3.29 3h1cP1 HIS 1044 HB3 -0.02 -0.03 0.02 -0.04 3.20 3.13 3h1cP1 HIS 1044 HD2 -0.01 0.05 -0.25 -0.04 6.97 6.71 3h1cP1 HIS 1044 HE1 -0.00 0.10 -0.12 -0.04 7.75 7.68 3h1cP1 THR 1045 H -0.42 0.16 -0.47 -0.55 8.28 7.00 3h1cP1 THR 1045 HA -0.16 0.12 0.35 -0.75 4.39 3.94 3h1cP1 THR 1045 HB -0.16 0.01 -0.02 -0.04 4.32 4.11 3h1cP1 THR 1045 HG23 -0.09 0.04 0.03 -0.04 1.22 1.16 3h1cP1 ALA 1046 H -0.06 0.13 -0.52 -0.55 8.40 7.41 3h1cP1 ALA 1046 HA -0.01 -0.09 0.32 -0.75 4.34 3.81 3h1cP1 ALA 1046 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 3h1cP1 THR 1047 H 0.00 0.05 0.19 -0.55 8.28 7.97 3h1cP1 THR 1047 HA -0.10 0.17 0.51 -0.75 4.39 4.21 3h1cP1 THR 1047 HB -0.05 0.05 0.13 -0.04 4.32 4.42 3h1cP1 THR 1047 HG23 0.12 -0.02 0.03 -0.04 1.22 1.31 3h1cP1 HIS 1048 H 0.08 0.09 -0.10 -0.55 8.41 7.93 3h1cP1 HIS 1048 HA 0.04 0.17 0.79 -0.75 4.63 4.88 3h1cP1 HIS 1048 HB2 0.01 -0.06 0.04 -0.04 3.26 3.22 3h1cP1 HIS 1048 HB3 0.01 0.03 -0.05 -0.04 3.20 3.14 3h1cP1 HIS 1048 HD2 0.01 0.00 0.03 -0.04 6.97 6.97 3h1cP1 HIS 1048 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 3h1cP1 HIS 1049 H 0.16 0.22 0.10 -0.55 8.41 8.35 3h1cP1 HIS 1049 HA 0.04 0.16 0.94 -0.75 4.63 5.01 3h1cP1 HIS 1049 HB2 0.02 0.09 -0.15 -0.04 3.26 3.17 3h1cP1 HIS 1049 HB3 0.02 -0.01 0.03 -0.04 3.20 3.20 3h1cP1 HIS 1049 HD2 0.02 0.03 0.00 -0.04 6.97 6.98 3h1cP1 HIS 1049 HE1 0.01 -0.03 -0.13 -0.04 7.75 7.56 3h1cP1 ALA 1050 H -0.40 0.29 0.17 -0.55 8.40 7.92 3h1cP1 ALA 1050 HA -0.22 0.11 0.63 -0.75 4.34 4.11 3h1cP1 ALA 1050 HB3 -0.08 0.02 -0.05 -0.04 1.41 1.26 3h1cP1 SER 1051 H -0.13 0.28 0.16 -0.55 8.46 8.22 3h1cP1 SER 1051 HA -0.09 0.15 0.78 -0.75 4.49 4.58 3h1cP1 SER 1051 HB2 -0.01 0.02 0.00 -0.04 3.95 3.93 3h1cP1 SER 1051 HB3 -0.09 0.04 -0.14 -0.04 3.93 3.71 3h1cP1 ALA 1052 H -0.02 0.26 0.16 -0.55 8.40 8.25 3h1cP1 ALA 1052 HA -0.01 0.12 0.83 -0.75 4.34 4.52 3h1cP1 ALA 1052 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.33 3h1cP1 ALA 1053 H -0.00 0.12 0.12 -0.55 8.40 8.10 3h1cP1 ALA 1053 HA 0.00 0.16 0.72 -0.75 4.34 4.46 3h1cP1 ALA 1053 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 3h1cP1 PRO 1054 HA -0.00 0.05 0.50 -0.51 4.44 4.48 3h1cP1 PRO 1054 HB2 0.00 0.02 0.04 -0.04 2.28 2.31 3h1cP1 PRO 1054 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 3h1cP1 PRO 1054 HG2 0.00 0.02 0.15 -0.04 2.03 2.16 3h1cP1 PRO 1054 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 3h1cP1 PRO 1054 HD2 0.00 0.05 0.23 -0.04 3.68 3.92 3h1cP1 PRO 1054 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 3h1cP1 ALA 1055 H -0.00 0.25 0.25 -0.55 8.40 8.34 3h1cP1 ALA 1055 HA -0.00 0.11 0.75 -0.75 4.34 4.44 3h1cP1 ALA 1055 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.30 3h1cP1 ARG 1056 H -0.00 0.09 0.12 -0.55 8.46 8.12 3h1cP1 ARG 1056 HA -0.00 0.08 0.51 -0.75 4.34 4.18 3h1cP1 ARG 1056 HB2 -0.00 -0.05 0.13 -0.04 1.90 1.94 3h1cP1 ARG 1056 HB3 -0.00 -0.03 0.12 -0.04 1.80 1.85 3h1cP1 ARG 1056 HG2 -0.00 0.22 -0.09 -0.04 1.67 1.76 3h1cP1 ARG 1056 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.67 3h1cP1 ARG 1056 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 3h1cP1 ARG 1056 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 3h1cP1 PRO 1057 HA -0.00 0.04 0.41 -0.51 4.44 4.38 3h1cP1 PRO 1057 HB2 -0.00 0.07 -0.11 -0.04 2.28 2.19 3h1cP1 PRO 1057 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 3h1cP1 PRO 1057 HG2 -0.00 0.01 0.02 -0.04 2.03 2.01 3h1cP1 PRO 1057 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 3h1cP1 PRO 1057 HD2 -0.00 0.02 0.23 -0.04 3.68 3.90 3h1cP1 PRO 1057 HD3 -0.00 0.20 0.24 -0.04 3.65 4.05 3h1cP1 GLN 1058 H -0.00 0.11 0.13 -0.55 8.47 8.16 3h1cP1 GLN 1058 HA -0.00 0.16 0.68 -0.75 4.36 4.45 3h1cP1 GLN 1058 HB2 -0.00 -0.00 0.04 -0.04 2.15 2.14 3h1cP1 GLN 1058 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 3h1cP1 GLN 1058 HG2 -0.00 -0.03 0.16 -0.04 2.40 2.48 3h1cP1 GLN 1058 HG3 -0.00 0.02 0.12 -0.04 2.39 2.49 3h1cP1 GLN 1058 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 3h1cP1 GLN 1058 HE22 -0.00 0.00 0.03 -0.04 7.69 7.68 3h1cP1 PRO 1059 HA -0.00 0.13 0.23 -0.51 4.44 4.29 3h1cP1 PRO 1059 HB2 -0.00 0.01 0.06 -0.04 2.28 2.30 3h1cP1 PRO 1059 HB3 -0.00 0.04 0.01 -0.04 2.02 2.02 3h1cP1 PRO 1059 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 3h1cP1 PRO 1059 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 3h1cP1 PRO 1059 HD2 -0.00 0.04 0.17 -0.04 3.68 3.85 3h1cP1 PRO 1059 HD3 -0.00 0.41 0.29 -0.04 3.65 4.30