============================================================================= 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 -19.894 54.977 50.646 -99.200 -91.000 HIS 10 0.900 -30.068 44.525 45.751 -99.200 -91.000 HIS 11 0.900 -24.710 45.349 54.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1cU1 GLY 1039 HA2 -0.01 -0.02 0.15 -0.51 4.01 3.62 3h1cU1 GLY 1039 HA3 -0.00 -0.05 0.20 -0.51 4.01 3.66 3h1cU1 ALA 1040 H -0.02 0.18 0.12 -0.55 8.40 8.13 3h1cU1 ALA 1040 HA 0.01 0.15 0.93 -0.75 4.34 4.68 3h1cU1 ALA 1040 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 3h1cU1 ALA 1041 H 0.03 0.18 0.18 -0.55 8.40 8.25 3h1cU1 ALA 1041 HA -0.03 0.22 0.94 -0.75 4.34 4.72 3h1cU1 ALA 1041 HB3 0.01 0.01 0.01 -0.04 1.41 1.39 3h1cU1 GLY 1042 H -0.01 0.26 0.17 -0.55 8.43 8.30 3h1cU1 GLY 1042 HA2 0.05 0.07 0.30 -0.51 4.01 3.92 3h1cU1 GLY 1042 HA3 0.12 0.16 0.81 -0.51 4.01 4.59 3h1cU1 GLY 1043 H 0.10 0.19 0.16 -0.55 8.43 8.33 3h1cU1 GLY 1043 HA2 0.04 0.13 0.43 -0.51 4.01 4.10 3h1cU1 GLY 1043 HA3 0.07 0.07 0.34 -0.51 4.01 3.98 3h1cU1 HIS 1044 H 0.28 0.05 -0.18 -0.55 8.41 8.02 3h1cU1 HIS 1044 HA -0.03 0.17 0.54 -0.75 4.63 4.56 3h1cU1 HIS 1044 HB2 -0.03 0.06 0.06 -0.04 3.26 3.31 3h1cU1 HIS 1044 HB3 -0.02 -0.04 0.04 -0.04 3.20 3.14 3h1cU1 HIS 1044 HD2 -0.02 0.02 -0.14 -0.04 6.97 6.79 3h1cU1 HIS 1044 HE1 -0.00 0.09 -0.12 -0.04 7.75 7.68 3h1cU1 THR 1045 H -0.31 0.10 -0.53 -0.55 8.28 6.99 3h1cU1 THR 1045 HA -0.27 0.18 0.55 -0.75 4.39 4.10 3h1cU1 THR 1045 HB -0.16 0.04 0.12 -0.04 4.32 4.28 3h1cU1 THR 1045 HG23 -0.56 -0.01 -0.27 -0.04 1.22 0.34 3h1cU1 ALA 1046 H -0.06 0.15 -0.70 -0.55 8.40 7.25 3h1cU1 ALA 1046 HA -0.01 -0.00 0.51 -0.75 4.34 4.08 3h1cU1 ALA 1046 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 3h1cU1 THR 1047 H -0.00 0.08 0.18 -0.55 8.28 7.98 3h1cU1 THR 1047 HA -0.11 0.14 0.47 -0.75 4.39 4.14 3h1cU1 THR 1047 HB -0.22 -0.00 0.03 -0.04 4.32 4.09 3h1cU1 THR 1047 HG23 -0.04 0.02 0.05 -0.04 1.22 1.21 3h1cU1 HIS 1048 H 0.08 0.08 -0.02 -0.55 8.41 8.01 3h1cU1 HIS 1048 HA 0.04 0.20 0.89 -0.75 4.63 5.00 3h1cU1 HIS 1048 HB2 0.01 -0.05 0.06 -0.04 3.26 3.25 3h1cU1 HIS 1048 HB3 0.01 0.03 -0.06 -0.04 3.20 3.14 3h1cU1 HIS 1048 HD2 0.01 0.02 0.01 -0.04 6.97 6.97 3h1cU1 HIS 1048 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 3h1cU1 HIS 1049 H 0.16 0.24 0.11 -0.55 8.41 8.37 3h1cU1 HIS 1049 HA 0.04 0.15 0.92 -0.75 4.63 4.99 3h1cU1 HIS 1049 HB2 0.02 0.08 -0.15 -0.04 3.26 3.18 3h1cU1 HIS 1049 HB3 0.02 -0.00 0.04 -0.04 3.20 3.21 3h1cU1 HIS 1049 HD2 0.02 0.03 0.00 -0.04 6.97 6.98 3h1cU1 HIS 1049 HE1 0.01 -0.03 -0.13 -0.04 7.75 7.57 3h1cU1 ALA 1050 H -0.33 0.28 0.16 -0.55 8.40 7.95 3h1cU1 ALA 1050 HA -0.22 0.13 0.76 -0.75 4.34 4.26 3h1cU1 ALA 1050 HB3 -0.08 0.02 -0.05 -0.04 1.41 1.26 3h1cU1 SER 1051 H -0.14 0.24 0.16 -0.55 8.46 8.18 3h1cU1 SER 1051 HA -0.10 0.17 0.93 -0.75 4.49 4.74 3h1cU1 SER 1051 HB2 -0.08 0.00 -0.13 -0.04 3.95 3.71 3h1cU1 SER 1051 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.87 3h1cU1 ALA 1052 H -0.02 0.24 0.18 -0.55 8.40 8.25 3h1cU1 ALA 1052 HA -0.01 0.15 0.85 -0.75 4.34 4.57 3h1cU1 ALA 1052 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.33 3h1cU1 ALA 1053 H -0.00 0.17 0.14 -0.55 8.40 8.16 3h1cU1 ALA 1053 HA 0.00 0.20 0.87 -0.75 4.34 4.66 3h1cU1 ALA 1053 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 3h1cU1 PRO 1054 HA -0.00 0.05 0.47 -0.51 4.44 4.45 3h1cU1 PRO 1054 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 3h1cU1 PRO 1054 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 3h1cU1 PRO 1054 HG2 0.00 0.02 0.15 -0.04 2.03 2.16 3h1cU1 PRO 1054 HG3 0.00 0.03 0.10 -0.04 2.03 2.13 3h1cU1 PRO 1054 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 3h1cU1 PRO 1054 HD3 0.00 0.16 0.20 -0.04 3.65 3.96 3h1cU1 ALA 1055 H -0.00 0.26 0.28 -0.55 8.40 8.40 3h1cU1 ALA 1055 HA -0.00 0.09 0.70 -0.75 4.34 4.37 3h1cU1 ALA 1055 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 3h1cU1 ARG 1056 H -0.00 0.09 0.12 -0.55 8.46 8.12 3h1cU1 ARG 1056 HA -0.00 0.12 0.54 -0.75 4.34 4.24 3h1cU1 ARG 1056 HB2 -0.00 -0.06 0.08 -0.04 1.90 1.89 3h1cU1 ARG 1056 HB3 -0.00 0.14 -0.05 -0.04 1.80 1.85 3h1cU1 ARG 1056 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 3h1cU1 ARG 1056 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.60 3h1cU1 ARG 1056 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 3h1cU1 ARG 1056 HD3 -0.00 0.04 -0.00 -0.04 3.22 3.22 3h1cU1 PRO 1057 HA -0.00 0.05 0.67 -0.51 4.44 4.65 3h1cU1 PRO 1057 HB2 -0.00 0.03 -0.00 -0.04 2.28 2.26 3h1cU1 PRO 1057 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 3h1cU1 PRO 1057 HG2 -0.00 0.01 0.09 -0.04 2.03 2.08 3h1cU1 PRO 1057 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 3h1cU1 PRO 1057 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 3h1cU1 PRO 1057 HD3 -0.00 0.14 0.26 -0.04 3.65 4.01 3h1cU1 GLN 1058 H -0.00 0.10 0.15 -0.55 8.47 8.17 3h1cU1 GLN 1058 HA -0.00 0.10 0.48 -0.75 4.36 4.18 3h1cU1 GLN 1058 HB2 -0.00 0.01 0.04 -0.04 2.15 2.16 3h1cU1 GLN 1058 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 3h1cU1 GLN 1058 HG2 -0.00 0.05 -0.00 -0.04 2.40 2.41 3h1cU1 GLN 1058 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.33 3h1cU1 GLN 1058 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 3h1cU1 GLN 1058 HE22 -0.00 0.01 0.02 -0.04 7.69 7.67 3h1cU1 PRO 1059 HA -0.00 0.20 0.51 -0.51 4.44 4.63 3h1cU1 PRO 1059 HB2 -0.00 0.01 0.07 -0.04 2.28 2.32 3h1cU1 PRO 1059 HB3 -0.00 0.05 0.03 -0.04 2.02 2.06 3h1cU1 PRO 1059 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 3h1cU1 PRO 1059 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 3h1cU1 PRO 1059 HD2 -0.00 0.07 0.14 -0.04 3.68 3.85 3h1cU1 PRO 1059 HD3 -0.00 0.18 0.21 -0.04 3.65 4.00