============================================================================= 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 12.674 58.896-125.433 -99.200 -91.000 HIS 10 0.900 24.624 60.303-134.589 -99.200 -91.000 HIS 11 0.900 16.106 54.452-135.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1cH1 GLY 1039 HA2 -0.00 -0.05 0.21 -0.51 4.01 3.66 3h1cH1 GLY 1039 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.61 3h1cH1 ALA 1040 H -0.02 0.25 0.13 -0.55 8.40 8.21 3h1cH1 ALA 1040 HA 0.01 0.13 0.84 -0.75 4.34 4.57 3h1cH1 ALA 1040 HB3 0.06 0.01 -0.03 -0.04 1.41 1.40 3h1cH1 ALA 1041 H 0.02 0.14 0.16 -0.55 8.40 8.17 3h1cH1 ALA 1041 HA -0.03 0.22 0.88 -0.75 4.34 4.66 3h1cH1 ALA 1041 HB3 0.00 0.00 0.05 -0.04 1.41 1.43 3h1cH1 GLY 1042 H -0.02 0.23 0.16 -0.55 8.43 8.26 3h1cH1 GLY 1042 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 3h1cH1 GLY 1042 HA3 0.09 0.17 0.77 -0.51 4.01 4.53 3h1cH1 GLY 1043 H 0.05 0.19 0.15 -0.55 8.43 8.28 3h1cH1 GLY 1043 HA2 0.01 0.12 0.41 -0.51 4.01 4.04 3h1cH1 GLY 1043 HA3 0.02 0.07 0.33 -0.51 4.01 3.93 3h1cH1 HIS 1044 H 0.17 0.05 -0.22 -0.55 8.41 7.87 3h1cH1 HIS 1044 HA -0.08 0.16 0.51 -0.75 4.63 4.47 3h1cH1 HIS 1044 HB2 -0.05 0.05 0.06 -0.04 3.26 3.28 3h1cH1 HIS 1044 HB3 -0.04 -0.05 0.04 -0.04 3.20 3.11 3h1cH1 HIS 1044 HD2 -0.03 0.02 -0.16 -0.04 6.97 6.75 3h1cH1 HIS 1044 HE1 -0.01 0.05 -0.15 -0.04 7.75 7.59 3h1cH1 THR 1045 H -0.38 0.12 -0.46 -0.55 8.28 7.02 3h1cH1 THR 1045 HA -0.30 0.18 0.60 -0.75 4.39 4.13 3h1cH1 THR 1045 HB -0.18 0.02 0.17 -0.04 4.32 4.29 3h1cH1 THR 1045 HG23 -0.55 -0.01 -0.11 -0.04 1.22 0.50 3h1cH1 ALA 1046 H -0.10 0.19 -0.66 -0.55 8.40 7.30 3h1cH1 ALA 1046 HA -0.03 -0.01 0.53 -0.75 4.34 4.08 3h1cH1 ALA 1046 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3h1cH1 THR 1047 H -0.02 0.11 0.19 -0.55 8.28 8.01 3h1cH1 THR 1047 HA -0.13 0.14 0.43 -0.75 4.39 4.08 3h1cH1 THR 1047 HB -0.08 0.05 0.11 -0.04 4.32 4.36 3h1cH1 THR 1047 HG23 0.05 -0.01 0.02 -0.04 1.22 1.24 3h1cH1 HIS 1048 H 0.06 0.09 -0.18 -0.55 8.41 7.84 3h1cH1 HIS 1048 HA 0.03 0.17 0.76 -0.75 4.63 4.84 3h1cH1 HIS 1048 HB2 0.01 -0.05 0.06 -0.04 3.26 3.25 3h1cH1 HIS 1048 HB3 0.01 0.02 -0.05 -0.04 3.20 3.14 3h1cH1 HIS 1048 HD2 0.01 0.00 0.03 -0.04 6.97 6.96 3h1cH1 HIS 1048 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 3h1cH1 HIS 1049 H 0.14 0.25 0.07 -0.55 8.41 8.33 3h1cH1 HIS 1049 HA 0.04 0.14 0.93 -0.75 4.63 4.98 3h1cH1 HIS 1049 HB2 0.01 0.09 -0.13 -0.04 3.26 3.19 3h1cH1 HIS 1049 HB3 0.01 0.00 0.05 -0.04 3.20 3.22 3h1cH1 HIS 1049 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 3h1cH1 HIS 1049 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.61 3h1cH1 ALA 1050 H -0.17 0.28 0.13 -0.55 8.40 8.10 3h1cH1 ALA 1050 HA -0.27 0.11 0.68 -0.75 4.34 4.11 3h1cH1 ALA 1050 HB3 -0.06 0.02 -0.06 -0.04 1.41 1.27 3h1cH1 SER 1051 H -0.18 0.27 0.16 -0.55 8.46 8.17 3h1cH1 SER 1051 HA -0.06 0.15 0.80 -0.75 4.49 4.62 3h1cH1 SER 1051 HB2 -0.01 0.03 0.00 -0.04 3.95 3.94 3h1cH1 SER 1051 HB3 -0.06 0.04 -0.14 -0.04 3.93 3.73 3h1cH1 ALA 1052 H -0.02 0.26 0.16 -0.55 8.40 8.25 3h1cH1 ALA 1052 HA -0.02 0.13 0.86 -0.75 4.34 4.56 3h1cH1 ALA 1052 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 3h1cH1 ALA 1053 H -0.01 0.11 0.11 -0.55 8.40 8.07 3h1cH1 ALA 1053 HA 0.00 0.12 0.57 -0.75 4.34 4.28 3h1cH1 ALA 1053 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3h1cH1 PRO 1054 HA -0.00 0.04 0.49 -0.51 4.44 4.46 3h1cH1 PRO 1054 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 3h1cH1 PRO 1054 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 3h1cH1 PRO 1054 HG2 0.00 0.01 0.15 -0.04 2.03 2.15 3h1cH1 PRO 1054 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 3h1cH1 PRO 1054 HD2 0.00 0.04 0.23 -0.04 3.68 3.92 3h1cH1 PRO 1054 HD3 0.00 0.16 0.22 -0.04 3.65 3.99 3h1cH1 ALA 1055 H -0.00 0.24 0.23 -0.55 8.40 8.32 3h1cH1 ALA 1055 HA -0.00 0.10 0.69 -0.75 4.34 4.38 3h1cH1 ALA 1055 HB3 -0.00 0.01 -0.09 -0.04 1.41 1.29 3h1cH1 ARG 1056 H -0.00 0.10 0.12 -0.55 8.46 8.12 3h1cH1 ARG 1056 HA -0.00 0.10 0.57 -0.75 4.34 4.26 3h1cH1 ARG 1056 HB2 -0.00 -0.04 0.11 -0.04 1.90 1.93 3h1cH1 ARG 1056 HB3 -0.00 -0.04 0.12 -0.04 1.80 1.84 3h1cH1 ARG 1056 HG2 -0.00 0.23 -0.19 -0.04 1.67 1.67 3h1cH1 ARG 1056 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 3h1cH1 ARG 1056 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.13 3h1cH1 ARG 1056 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 3h1cH1 PRO 1057 HA -0.00 0.03 0.44 -0.51 4.44 4.40 3h1cH1 PRO 1057 HB2 -0.00 0.08 -0.11 -0.04 2.28 2.21 3h1cH1 PRO 1057 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 3h1cH1 PRO 1057 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 3h1cH1 PRO 1057 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 3h1cH1 PRO 1057 HD2 -0.00 0.03 0.24 -0.04 3.68 3.90 3h1cH1 PRO 1057 HD3 -0.00 0.21 0.26 -0.04 3.65 4.08 3h1cH1 GLN 1058 H -0.00 0.09 0.13 -0.55 8.47 8.15 3h1cH1 GLN 1058 HA -0.00 0.12 0.58 -0.75 4.36 4.31 3h1cH1 GLN 1058 HB2 -0.00 -0.00 0.04 -0.04 2.15 2.14 3h1cH1 GLN 1058 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 3h1cH1 GLN 1058 HG2 -0.00 -0.04 0.15 -0.04 2.40 2.47 3h1cH1 GLN 1058 HG3 -0.00 0.04 0.10 -0.04 2.39 2.48 3h1cH1 GLN 1058 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 3h1cH1 GLN 1058 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 3h1cH1 PRO 1059 HA -0.00 0.12 0.17 -0.51 4.44 4.22 3h1cH1 PRO 1059 HB2 -0.00 0.00 0.06 -0.04 2.28 2.30 3h1cH1 PRO 1059 HB3 -0.00 0.05 0.04 -0.04 2.02 2.06 3h1cH1 PRO 1059 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 3h1cH1 PRO 1059 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 3h1cH1 PRO 1059 HD2 -0.00 0.04 0.17 -0.04 3.68 3.84 3h1cH1 PRO 1059 HD3 -0.00 0.34 0.27 -0.04 3.65 4.22