============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 11 1.000 -11.394 5.864 -1.288 -99.200 -91.000 HIS 13 0.900 -8.178 9.030 -10.446 -99.200 -91.000 PHE 14 1.000 -9.073 1.820 -9.230 -99.200 -91.000 HIS 20 0.900 -20.652 1.928 -13.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA15 ALA 59 HA -0.01 0.04 0.18 -0.75 4.34 3.79 1dskA15 ALA 59 HB3 -0.01 0.01 0.03 -0.04 1.41 1.39 1dskA15 ILE 60 H -0.01 0.20 0.11 -0.55 8.25 8.00 1dskA15 ILE 60 HA -0.01 0.03 0.47 -0.75 4.18 3.92 1dskA15 ILE 60 HB -0.01 -0.00 0.16 -0.04 1.89 2.00 1dskA15 ILE 60 HG12 -0.00 0.06 0.07 -0.04 1.49 1.57 1dskA15 ILE 60 HG13 -0.01 0.02 0.09 -0.04 1.21 1.27 1dskA15 ILE 60 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.84 1dskA15 ILE 60 HD13 -0.01 0.00 0.09 -0.04 0.88 0.92 1dskA15 ILE 61 H -0.01 0.11 -0.23 -0.55 8.25 7.58 1dskA15 ILE 61 HA -0.02 0.08 0.38 -0.75 4.18 3.87 1dskA15 ILE 61 HB -0.01 0.07 0.13 -0.04 1.89 2.03 1dskA15 ILE 61 HG12 -0.01 0.01 -0.09 -0.04 1.49 1.36 1dskA15 ILE 61 HG13 -0.01 0.06 -0.00 -0.04 1.21 1.22 1dskA15 ILE 61 HG23 -0.00 0.01 0.03 -0.04 0.93 0.92 1dskA15 ILE 61 HD13 -0.01 -0.02 0.03 -0.04 0.88 0.85 1dskA15 ARG 62 H -0.02 0.29 -0.99 -0.55 8.46 7.19 1dskA15 ARG 62 HA -0.04 0.10 0.76 -0.75 4.34 4.40 1dskA15 ARG 62 HB2 -0.03 0.26 0.09 -0.04 1.90 2.18 1dskA15 ARG 62 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.67 1dskA15 ARG 62 HG2 -0.02 -0.15 -0.52 -0.04 1.67 0.93 1dskA15 ARG 62 HG3 -0.03 0.02 -0.08 -0.04 1.67 1.55 1dskA15 ARG 62 HD2 -0.04 -0.03 0.01 -0.04 3.22 3.12 1dskA15 ARG 62 HD3 -0.03 0.11 0.14 -0.04 3.22 3.39 1dskA15 ILE 63 H -0.03 0.67 0.24 -0.55 8.25 8.58 1dskA15 ILE 63 HA -0.04 0.08 0.40 -0.75 4.18 3.87 1dskA15 ILE 63 HB -0.02 -0.03 0.18 -0.04 1.89 1.98 1dskA15 ILE 63 HG12 -0.03 -0.01 0.02 -0.04 1.49 1.44 1dskA15 ILE 63 HG13 -0.02 0.23 -0.01 -0.04 1.21 1.37 1dskA15 ILE 63 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.79 1dskA15 ILE 63 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1dskA15 LEU 64 H -0.03 0.43 0.07 -0.55 8.37 8.30 1dskA15 LEU 64 HA -0.04 0.07 0.50 -0.75 4.35 4.13 1dskA15 LEU 64 HB2 -0.03 0.09 0.07 -0.04 1.64 1.73 1dskA15 LEU 64 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.61 1dskA15 LEU 64 HG -0.01 0.02 0.04 -0.04 1.64 1.65 1dskA15 LEU 64 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 1dskA15 LEU 64 HD23 -0.01 0.01 0.11 -0.04 0.89 0.95 1dskA15 GLN 65 H -0.05 0.18 -0.62 -0.55 8.47 7.44 1dskA15 GLN 65 HA -0.13 0.01 0.35 -0.75 4.36 3.84 1dskA15 GLN 65 HB2 -0.06 0.25 0.04 -0.04 2.15 2.34 1dskA15 GLN 65 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.95 1dskA15 GLN 65 HG2 -0.04 0.28 -0.02 -0.04 2.40 2.59 1dskA15 GLN 65 HG3 -0.05 -0.04 -0.01 -0.04 2.39 2.24 1dskA15 GLN 65 HE21 -0.03 -0.01 -0.12 -0.04 6.97 6.77 1dskA15 GLN 65 HE22 -0.04 0.03 -0.11 -0.04 7.69 7.53 1dskA15 GLN 66 H -0.06 0.42 -0.55 -0.55 8.47 7.74 1dskA15 GLN 66 HA 0.00 0.09 0.53 -0.75 4.36 4.23 1dskA15 GLN 66 HB2 -0.05 0.15 0.16 -0.04 2.15 2.37 1dskA15 GLN 66 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 1dskA15 GLN 66 HG2 -0.11 -0.04 0.01 -0.04 2.40 2.22 1dskA15 GLN 66 HG3 -0.07 0.24 0.10 -0.04 2.39 2.62 1dskA15 GLN 66 HE21 -0.04 0.10 0.10 -0.04 6.97 7.10 1dskA15 GLN 66 HE22 -0.04 -0.03 0.02 -0.04 7.69 7.60 1dskA15 LEU 67 H -0.10 0.35 -0.09 -0.55 8.37 7.98 1dskA15 LEU 67 HA -0.26 0.09 0.47 -0.75 4.35 3.89 1dskA15 LEU 67 HB2 -0.12 0.13 0.20 -0.04 1.64 1.82 1dskA15 LEU 67 HB3 -0.21 0.00 0.04 -0.04 1.64 1.43 1dskA15 LEU 67 HG -0.06 0.01 0.08 -0.04 1.64 1.62 1dskA15 LEU 67 HD13 -0.00 0.00 0.05 -0.04 0.93 0.94 1dskA15 LEU 67 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 1dskA15 LEU 68 H -0.23 0.36 -0.14 -0.55 8.37 7.81 1dskA15 LEU 68 HA -0.35 0.06 0.46 -0.75 4.35 3.76 1dskA15 LEU 68 HB2 -0.56 0.11 0.04 -0.04 1.64 1.19 1dskA15 LEU 68 HB3 -1.89 0.00 0.01 -0.04 1.64 -0.29 1dskA15 LEU 68 HG -0.20 0.22 0.07 -0.04 1.64 1.69 1dskA15 LEU 68 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.67 1dskA15 LEU 68 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 1dskA15 PHE 69 H -0.12 0.32 -0.47 -0.55 8.34 7.52 1dskA15 PHE 69 HA -0.13 -0.01 0.39 -0.75 4.62 4.12 1dskA15 PHE 69 HB2 -0.11 0.13 0.20 -0.04 3.15 3.33 1dskA15 PHE 69 HB3 -0.11 0.16 0.25 -0.04 3.06 3.32 1dskA15 PHE 69 HD2 -0.04 0.02 -0.02 -0.04 7.28 7.21 1dskA15 PHE 69 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.33 1dskA15 PHE 69 HZ 0.00 0.01 -0.00 -0.04 7.32 7.28 1dskA15 ILE 70 H -0.05 0.50 -0.39 -0.55 8.25 7.76 1dskA15 ILE 70 HA -0.15 0.04 0.51 -0.75 4.18 3.83 1dskA15 ILE 70 HB -0.16 0.11 0.22 -0.04 1.89 2.02 1dskA15 ILE 70 HG12 0.17 -0.06 -0.02 -0.04 1.49 1.54 1dskA15 ILE 70 HG13 0.09 0.28 0.13 -0.04 1.21 1.66 1dskA15 ILE 70 HG23 0.09 -0.01 -0.07 -0.04 0.93 0.90 1dskA15 ILE 70 HD13 0.07 -0.01 0.02 -0.04 0.88 0.91 1dskA15 HIS 71 H -0.19 0.74 0.07 -0.55 8.41 8.48 1dskA15 HIS 71 HA 0.07 0.03 0.44 -0.75 4.63 4.41 1dskA15 HIS 71 HB2 0.24 -0.01 0.10 -0.04 3.26 3.56 1dskA15 HIS 71 HB3 0.16 -0.03 0.10 -0.04 3.20 3.39 1dskA15 HIS 71 HD2 0.04 -0.06 -0.12 -0.04 6.97 6.78 1dskA15 HIS 71 HE1 0.03 -0.04 -0.00 -0.04 7.75 7.69 1dskA15 PHE 72 H 0.20 0.53 -0.46 -0.55 8.34 8.06 1dskA15 PHE 72 HA -0.00 0.10 0.78 -0.75 4.62 4.75 1dskA15 PHE 72 HB2 -0.06 0.12 0.08 -0.04 3.15 3.25 1dskA15 PHE 72 HB3 -0.03 -0.06 -0.02 -0.04 3.06 2.92 1dskA15 PHE 72 HD2 0.04 -0.08 -0.22 -0.04 7.28 6.98 1dskA15 PHE 72 HE2 0.04 -0.01 -0.04 -0.04 7.38 7.33 1dskA15 PHE 72 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.26 1dskA15 ARG 73 H -0.12 0.65 0.10 -0.55 8.46 8.53 1dskA15 ARG 73 HA -0.09 0.02 0.44 -0.75 4.34 3.96 1dskA15 ARG 73 HB2 -0.87 0.07 0.23 -0.04 1.90 1.29 1dskA15 ARG 73 HB3 -0.46 -0.01 0.16 -0.04 1.80 1.45 1dskA15 ARG 73 HG2 -0.29 -0.02 0.01 -0.04 1.67 1.32 1dskA15 ARG 73 HG3 -0.14 -0.02 -0.04 -0.04 1.67 1.43 1dskA15 ARG 73 HD2 -0.10 -0.02 0.07 -0.04 3.22 3.13 1dskA15 ARG 73 HD3 -0.16 -0.00 0.04 -0.04 3.22 3.06 1dskA15 ILE 74 H -0.04 0.63 -0.08 -0.55 8.25 8.21 1dskA15 ILE 74 HA -0.01 0.06 0.51 -0.75 4.18 3.98 1dskA15 ILE 74 HB 0.06 0.11 0.11 -0.04 1.89 2.12 1dskA15 ILE 74 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.44 1dskA15 ILE 74 HG13 -0.02 0.06 0.14 -0.04 1.21 1.36 1dskA15 ILE 74 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1dskA15 ILE 74 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 1dskA15 GLY 75 H 0.06 0.15 -0.63 -0.55 8.43 7.46 1dskA15 GLY 75 HA2 0.04 -0.00 0.38 -0.51 4.01 3.92 1dskA15 GLY 75 HA3 0.02 0.14 0.37 -0.51 4.01 4.02 1dskA15 CYS 76 H 0.04 0.72 -0.28 -0.55 8.50 8.43 1dskA15 CYS 76 HA 0.15 -0.07 0.38 -0.75 4.58 4.29 1dskA15 CYS 76 HB2 0.00 0.23 0.12 -0.04 2.97 3.28 1dskA15 CYS 76 HB3 0.01 -0.10 0.16 -0.04 2.97 3.00 1dskA15 ARG 77 H 0.04 0.50 -1.07 -0.55 8.46 7.38 1dskA15 ARG 77 HA -0.04 0.05 0.64 -0.75 4.34 4.24 1dskA15 ARG 77 HB2 0.01 0.25 0.13 -0.04 1.90 2.25 1dskA15 ARG 77 HB3 -0.01 -0.07 0.11 -0.04 1.80 1.79 1dskA15 ARG 77 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.57 1dskA15 ARG 77 HG3 -0.01 0.22 0.09 -0.04 1.67 1.92 1dskA15 ARG 77 HD2 -0.00 -0.02 0.07 -0.04 3.22 3.23 1dskA15 ARG 77 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.16 1dskA15 HIS 78 H 0.12 0.63 -0.04 -0.55 8.41 8.57 1dskA15 HIS 78 HA -0.01 0.05 0.41 -0.75 4.63 4.32 1dskA15 HIS 78 HB2 -0.02 -0.03 0.10 -0.04 3.26 3.28 1dskA15 HIS 78 HB3 -0.02 0.22 0.24 -0.04 3.20 3.60 1dskA15 HIS 78 HD2 -0.03 0.22 0.02 -0.04 6.97 7.14 1dskA15 HIS 78 HE1 -0.02 -0.02 -0.13 -0.04 7.75 7.54 1dskA15 SER 79 H -0.72 -0.04 -0.45 -0.55 8.46 6.70 1dskA15 SER 79 HA -0.22 0.14 0.19 -0.75 4.49 3.85 1dskA15 SER 79 HB2 -0.13 0.32 0.25 -0.04 3.95 4.35 1dskA15 SER 79 HB3 -0.38 -0.13 -0.20 -0.04 3.93 3.18 1dskA15 ARG 80 H -0.31 0.29 0.07 -0.55 8.46 7.96 1dskA15 ARG 80 HA -0.07 0.17 0.50 -0.75 4.34 4.19 1dskA15 ARG 80 HB2 -0.08 0.05 0.07 -0.04 1.90 1.91 1dskA15 ARG 80 HB3 -0.07 0.02 0.02 -0.04 1.80 1.73 1dskA15 ARG 80 HG2 -0.02 -0.04 0.19 -0.04 1.67 1.76 1dskA15 ARG 80 HG3 -0.02 0.03 0.14 -0.04 1.67 1.78 1dskA15 ARG 80 HD2 -0.02 0.02 0.04 -0.04 3.22 3.21 1dskA15 ARG 80 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.19 1dskA15 ILE 81 H -0.16 0.03 -0.44 -0.55 8.25 7.13 1dskA15 ILE 81 HA 0.27 -0.01 0.25 -0.75 4.18 3.94 1dskA15 ILE 81 HB 0.03 0.25 -0.15 -0.04 1.89 1.98 1dskA15 ILE 81 HG12 0.11 -0.09 -0.20 -0.04 1.49 1.26 1dskA15 ILE 81 HG13 0.05 0.04 -0.10 -0.04 1.21 1.16 1dskA15 ILE 81 HG23 0.04 -0.01 0.01 -0.04 0.93 0.93 1dskA15 ILE 81 HD13 0.12 0.01 -0.01 -0.04 0.88 0.95 1dskA15 GLY 82 H -0.05 0.46 -1.05 -0.55 8.43 7.25 1dskA15 GLY 82 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 1dskA15 GLY 82 HA3 -0.03 0.07 0.29 -0.51 4.01 3.83 1dskA15 VAL 83 H 0.03 0.02 -0.85 -0.55 8.24 6.89 1dskA15 VAL 83 HA 0.02 0.05 0.30 -0.75 4.13 3.74 1dskA15 VAL 83 HB 0.08 -0.05 -0.04 -0.04 2.12 2.07 1dskA15 VAL 83 HG13 0.03 0.00 -0.01 -0.04 0.97 0.96 1dskA15 VAL 83 HG23 0.11 -0.00 -0.07 -0.04 0.95 0.94 1dskA15 THR 84 H 0.03 0.52 -0.45 -0.55 8.28 7.83 1dskA15 THR 84 HA 0.01 0.01 0.19 -0.75 4.39 3.85 1dskA15 THR 84 HB 0.01 0.17 0.06 -0.04 4.32 4.51 1dskA15 THR 84 HG23 0.00 -0.04 0.07 -0.04 1.22 1.21 1dskA15 ARG 85 H 0.02 0.04 -0.29 -0.55 8.46 7.68 1dskA15 ARG 85 HA 0.00 0.07 0.40 -0.75 4.34 4.06 1dskA15 ARG 85 HB2 -0.01 -0.05 0.13 -0.04 1.90 1.93 1dskA15 ARG 85 HB3 -0.01 0.05 -0.00 -0.04 1.80 1.79 1dskA15 ARG 85 HG2 0.00 0.06 -0.05 -0.04 1.67 1.64 1dskA15 ARG 85 HG3 0.02 -0.07 -0.10 -0.04 1.67 1.48 1dskA15 ARG 85 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1dskA15 ARG 85 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1dskA15 GLN 86 H -0.00 0.19 0.19 -0.55 8.47 8.30 1dskA15 GLN 86 HA -0.00 0.13 0.32 -0.75 4.36 4.06 1dskA15 GLN 86 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.15 1dskA15 GLN 86 HB3 -0.00 0.07 0.05 -0.04 2.02 2.11 1dskA15 GLN 86 HG2 -0.00 0.03 0.13 -0.04 2.40 2.52 1dskA15 GLN 86 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.37 1dskA15 GLN 86 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 1dskA15 GLN 86 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66