============================================================================= 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 -12.375 -6.183 -15.821 -99.200 -91.000 HIS 10 0.900 -16.755 -3.465 -1.318 -99.200 -91.000 HIS 11 0.900 -22.191 -7.728 -8.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1cD1 GLY 1039 HA2 0.00 -0.04 0.21 -0.51 4.01 3.66 3h1cD1 GLY 1039 HA3 -0.01 -0.04 0.17 -0.51 4.01 3.63 3h1cD1 ALA 1040 H -0.02 0.27 0.14 -0.55 8.40 8.24 3h1cD1 ALA 1040 HA 0.02 0.08 0.67 -0.75 4.34 4.36 3h1cD1 ALA 1040 HB3 0.06 0.02 -0.05 -0.04 1.41 1.39 3h1cD1 ALA 1041 H 0.03 0.14 0.16 -0.55 8.40 8.18 3h1cD1 ALA 1041 HA -0.04 0.24 0.92 -0.75 4.34 4.70 3h1cD1 ALA 1041 HB3 0.01 0.00 0.05 -0.04 1.41 1.42 3h1cD1 GLY 1042 H -0.03 0.19 0.15 -0.55 8.43 8.19 3h1cD1 GLY 1042 HA2 0.04 0.05 0.35 -0.51 4.01 3.94 3h1cD1 GLY 1042 HA3 0.13 0.19 0.85 -0.51 4.01 4.67 3h1cD1 GLY 1043 H 0.08 0.19 0.15 -0.55 8.43 8.30 3h1cD1 GLY 1043 HA2 0.01 0.13 0.43 -0.51 4.01 4.06 3h1cD1 GLY 1043 HA3 0.04 0.07 0.33 -0.51 4.01 3.95 3h1cD1 HIS 1044 H 0.20 0.05 -0.27 -0.55 8.41 7.85 3h1cD1 HIS 1044 HA -0.03 0.14 0.52 -0.75 4.63 4.51 3h1cD1 HIS 1044 HB2 -0.03 0.05 0.05 -0.04 3.26 3.29 3h1cD1 HIS 1044 HB3 -0.02 -0.04 0.04 -0.04 3.20 3.14 3h1cD1 HIS 1044 HD2 -0.02 0.02 -0.20 -0.04 6.97 6.73 3h1cD1 HIS 1044 HE1 -0.01 0.24 -0.01 -0.04 7.75 7.92 3h1cD1 THR 1045 H -0.43 0.18 -0.51 -0.55 8.28 6.97 3h1cD1 THR 1045 HA -0.19 0.19 0.61 -0.75 4.39 4.24 3h1cD1 THR 1045 HB -0.16 0.01 0.15 -0.04 4.32 4.27 3h1cD1 THR 1045 HG23 -0.49 -0.02 -0.19 -0.04 1.22 0.47 3h1cD1 ALA 1046 H -0.06 0.20 -0.67 -0.55 8.40 7.32 3h1cD1 ALA 1046 HA -0.02 -0.00 0.51 -0.75 4.34 4.07 3h1cD1 ALA 1046 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 3h1cD1 THR 1047 H 0.00 0.11 0.18 -0.55 8.28 8.02 3h1cD1 THR 1047 HA -0.10 0.14 0.43 -0.75 4.39 4.10 3h1cD1 THR 1047 HB -0.04 0.05 0.11 -0.04 4.32 4.40 3h1cD1 THR 1047 HG23 0.15 -0.01 0.02 -0.04 1.22 1.34 3h1cD1 HIS 1048 H 0.09 0.09 -0.18 -0.55 8.41 7.86 3h1cD1 HIS 1048 HA 0.03 0.16 0.73 -0.75 4.63 4.80 3h1cD1 HIS 1048 HB2 0.01 -0.05 0.05 -0.04 3.26 3.23 3h1cD1 HIS 1048 HB3 0.01 0.02 -0.06 -0.04 3.20 3.13 3h1cD1 HIS 1048 HD2 0.01 -0.00 0.02 -0.04 6.97 6.95 3h1cD1 HIS 1048 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.63 3h1cD1 HIS 1049 H 0.14 0.22 0.07 -0.55 8.41 8.30 3h1cD1 HIS 1049 HA 0.03 0.14 0.90 -0.75 4.63 4.96 3h1cD1 HIS 1049 HB2 0.01 0.07 -0.06 -0.04 3.26 3.24 3h1cD1 HIS 1049 HB3 0.01 0.01 0.05 -0.04 3.20 3.23 3h1cD1 HIS 1049 HD2 0.02 0.02 -0.06 -0.04 6.97 6.90 3h1cD1 HIS 1049 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.62 3h1cD1 ALA 1050 H -0.12 0.29 0.18 -0.55 8.40 8.20 3h1cD1 ALA 1050 HA -0.35 0.12 0.70 -0.75 4.34 4.05 3h1cD1 ALA 1050 HB3 -0.07 0.02 -0.07 -0.04 1.41 1.25 3h1cD1 SER 1051 H -0.16 0.27 0.18 -0.55 8.46 8.19 3h1cD1 SER 1051 HA -0.03 0.16 0.82 -0.75 4.49 4.69 3h1cD1 SER 1051 HB2 0.02 0.02 -0.17 -0.04 3.95 3.78 3h1cD1 SER 1051 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.84 3h1cD1 ALA 1052 H -0.01 0.27 0.17 -0.55 8.40 8.28 3h1cD1 ALA 1052 HA -0.01 0.10 0.74 -0.75 4.34 4.41 3h1cD1 ALA 1052 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 3h1cD1 ALA 1053 H -0.00 0.13 0.12 -0.55 8.40 8.10 3h1cD1 ALA 1053 HA 0.00 0.15 0.73 -0.75 4.34 4.47 3h1cD1 ALA 1053 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3h1cD1 PRO 1054 HA 0.00 0.04 0.50 -0.51 4.44 4.47 3h1cD1 PRO 1054 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 3h1cD1 PRO 1054 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 3h1cD1 PRO 1054 HG2 0.00 0.02 0.15 -0.04 2.03 2.16 3h1cD1 PRO 1054 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 3h1cD1 PRO 1054 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 3h1cD1 PRO 1054 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 3h1cD1 ALA 1055 H -0.00 0.24 0.25 -0.55 8.40 8.34 3h1cD1 ALA 1055 HA -0.00 0.07 0.63 -0.75 4.34 4.29 3h1cD1 ALA 1055 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 3h1cD1 ARG 1056 H -0.00 0.07 0.13 -0.55 8.46 8.11 3h1cD1 ARG 1056 HA -0.00 0.06 0.54 -0.75 4.34 4.18 3h1cD1 ARG 1056 HB2 -0.00 -0.04 0.12 -0.04 1.90 1.94 3h1cD1 ARG 1056 HB3 -0.00 0.15 0.06 -0.04 1.80 1.96 3h1cD1 ARG 1056 HG2 -0.00 0.00 0.06 -0.04 1.67 1.69 3h1cD1 ARG 1056 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.62 3h1cD1 ARG 1056 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 3h1cD1 ARG 1056 HD3 -0.00 0.04 0.01 -0.04 3.22 3.23 3h1cD1 PRO 1057 HA -0.00 0.09 0.54 -0.51 4.44 4.55 3h1cD1 PRO 1057 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.18 3h1cD1 PRO 1057 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 3h1cD1 PRO 1057 HG2 -0.00 0.03 0.08 -0.04 2.03 2.09 3h1cD1 PRO 1057 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 3h1cD1 PRO 1057 HD2 -0.00 0.08 0.19 -0.04 3.68 3.90 3h1cD1 PRO 1057 HD3 -0.00 0.14 0.21 -0.04 3.65 3.96 3h1cD1 GLN 1058 H -0.00 0.11 0.12 -0.55 8.47 8.15 3h1cD1 GLN 1058 HA -0.00 0.15 0.26 -0.75 4.36 4.01 3h1cD1 GLN 1058 HB2 -0.00 0.02 0.04 -0.04 2.15 2.17 3h1cD1 GLN 1058 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 3h1cD1 GLN 1058 HG2 -0.00 0.06 0.10 -0.04 2.40 2.52 3h1cD1 GLN 1058 HG3 -0.00 -0.23 -0.06 -0.04 2.39 2.06 3h1cD1 GLN 1058 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3h1cD1 GLN 1058 HE22 -0.00 0.05 -0.01 -0.04 7.69 7.69 3h1cD1 PRO 1059 HA -0.00 -0.10 -0.07 -0.51 4.44 3.76 3h1cD1 PRO 1059 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.25 3h1cD1 PRO 1059 HB3 -0.00 0.05 -0.13 -0.04 2.02 1.89 3h1cD1 PRO 1059 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 3h1cD1 PRO 1059 HG3 -0.00 0.06 -0.05 -0.04 2.03 2.00 3h1cD1 PRO 1059 HD2 -0.00 0.04 0.18 -0.04 3.68 3.85 3h1cD1 PRO 1059 HD3 -0.00 0.22 0.34 -0.04 3.65 4.17