============================================================================= 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 -11.494 5.629 -1.814 -99.200 -91.000 HIS 13 0.900 -8.218 9.351 -10.524 -99.200 -91.000 PHE 14 1.000 -9.636 1.971 -9.880 -99.200 -91.000 HIS 20 0.900 -20.128 0.553 -13.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA17 ALA 59 HA -0.01 -0.02 0.24 -0.75 4.34 3.80 1dskA17 ALA 59 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 1dskA17 ILE 60 H -0.01 0.20 0.12 -0.55 8.25 8.01 1dskA17 ILE 60 HA -0.01 0.04 0.44 -0.75 4.18 3.90 1dskA17 ILE 60 HB -0.01 0.00 0.12 -0.04 1.89 1.96 1dskA17 ILE 60 HG12 -0.01 -0.00 0.15 -0.04 1.49 1.59 1dskA17 ILE 60 HG13 -0.00 0.06 0.07 -0.04 1.21 1.29 1dskA17 ILE 60 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.88 1dskA17 ILE 60 HD13 -0.00 0.01 0.05 -0.04 0.88 0.89 1dskA17 ILE 61 H -0.01 0.12 -0.23 -0.55 8.25 7.58 1dskA17 ILE 61 HA -0.02 0.07 0.34 -0.75 4.18 3.82 1dskA17 ILE 61 HB -0.02 0.07 0.07 -0.04 1.89 1.96 1dskA17 ILE 61 HG12 -0.02 -0.00 -0.11 -0.04 1.49 1.32 1dskA17 ILE 61 HG13 -0.01 0.07 -0.02 -0.04 1.21 1.20 1dskA17 ILE 61 HG23 -0.01 0.01 0.03 -0.04 0.93 0.92 1dskA17 ILE 61 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 1dskA17 ARG 62 H -0.02 0.36 -0.69 -0.55 8.46 7.55 1dskA17 ARG 62 HA -0.05 0.10 0.81 -0.75 4.34 4.45 1dskA17 ARG 62 HB2 -0.03 0.06 0.03 -0.04 1.90 1.93 1dskA17 ARG 62 HB3 -0.04 0.01 -0.05 -0.04 1.80 1.69 1dskA17 ARG 62 HG2 -0.04 0.01 -0.02 -0.04 1.67 1.57 1dskA17 ARG 62 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.62 1dskA17 ARG 62 HD2 -0.04 0.24 -0.31 -0.04 3.22 3.07 1dskA17 ARG 62 HD3 -0.03 -0.07 -0.23 -0.04 3.22 2.86 1dskA17 ILE 63 H -0.02 0.55 0.20 -0.55 8.25 8.43 1dskA17 ILE 63 HA -0.02 0.08 0.39 -0.75 4.18 3.88 1dskA17 ILE 63 HB -0.01 -0.05 0.07 -0.04 1.89 1.85 1dskA17 ILE 63 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.42 1dskA17 ILE 63 HG13 -0.02 0.17 0.00 -0.04 1.21 1.32 1dskA17 ILE 63 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1dskA17 ILE 63 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.69 1dskA17 LEU 64 H -0.02 0.47 0.06 -0.55 8.37 8.34 1dskA17 LEU 64 HA -0.01 0.18 0.74 -0.75 4.35 4.51 1dskA17 LEU 64 HB2 -0.00 -0.03 0.12 -0.04 1.64 1.68 1dskA17 LEU 64 HB3 -0.00 0.02 0.07 -0.04 1.64 1.69 1dskA17 LEU 64 HG -0.01 0.26 0.10 -0.04 1.64 1.95 1dskA17 LEU 64 HD13 -0.01 -0.00 -0.24 -0.04 0.93 0.63 1dskA17 LEU 64 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1dskA17 GLN 65 H -0.03 0.22 -0.48 -0.55 8.47 7.63 1dskA17 GLN 65 HA -0.06 0.01 0.33 -0.75 4.36 3.88 1dskA17 GLN 65 HB2 -0.06 0.17 0.03 -0.04 2.15 2.25 1dskA17 GLN 65 HB3 -0.07 -0.01 0.02 -0.04 2.02 1.92 1dskA17 GLN 65 HG2 -0.06 0.30 0.11 -0.04 2.40 2.71 1dskA17 GLN 65 HG3 -0.08 -0.06 0.04 -0.04 2.39 2.24 1dskA17 GLN 65 HE21 -0.03 -0.03 -0.10 -0.04 6.97 6.77 1dskA17 GLN 65 HE22 -0.06 0.01 -0.05 -0.04 7.69 7.55 1dskA17 GLN 66 H -0.03 0.25 -0.73 -0.55 8.47 7.41 1dskA17 GLN 66 HA 0.03 0.09 0.45 -0.75 4.36 4.17 1dskA17 GLN 66 HB2 -0.01 0.08 0.06 -0.04 2.15 2.24 1dskA17 GLN 66 HB3 0.00 -0.01 0.05 -0.04 2.02 2.03 1dskA17 GLN 66 HG2 -0.08 -0.04 -0.01 -0.04 2.40 2.23 1dskA17 GLN 66 HG3 -0.04 0.24 0.06 -0.04 2.39 2.60 1dskA17 GLN 66 HE21 -0.03 0.08 0.06 -0.04 6.97 7.04 1dskA17 GLN 66 HE22 -0.03 -0.04 0.02 -0.04 7.69 7.60 1dskA17 LEU 67 H -0.02 0.43 -0.18 -0.55 8.37 8.05 1dskA17 LEU 67 HA -0.07 0.13 0.62 -0.75 4.35 4.28 1dskA17 LEU 67 HB2 -0.04 0.09 0.19 -0.04 1.64 1.84 1dskA17 LEU 67 HB3 -0.08 -0.01 0.05 -0.04 1.64 1.55 1dskA17 LEU 67 HG -0.01 0.01 -0.00 -0.04 1.64 1.59 1dskA17 LEU 67 HD13 -0.01 -0.04 0.10 -0.04 0.93 0.95 1dskA17 LEU 67 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1dskA17 LEU 68 H -0.06 0.39 -0.01 -0.55 8.37 8.14 1dskA17 LEU 68 HA -0.12 0.05 0.47 -0.75 4.35 4.00 1dskA17 LEU 68 HB2 -0.08 0.00 0.03 -0.04 1.64 1.55 1dskA17 LEU 68 HB3 0.03 0.01 0.06 -0.04 1.64 1.70 1dskA17 LEU 68 HG -0.07 -0.01 0.12 -0.04 1.64 1.64 1dskA17 LEU 68 HD13 -0.30 0.03 -0.15 -0.04 0.93 0.47 1dskA17 LEU 68 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.71 1dskA17 PHE 69 H 0.04 0.32 -0.53 -0.55 8.34 7.63 1dskA17 PHE 69 HA -0.12 0.00 0.37 -0.75 4.62 4.12 1dskA17 PHE 69 HB2 -0.08 0.11 0.14 -0.04 3.15 3.28 1dskA17 PHE 69 HB3 -0.06 0.14 0.15 -0.04 3.06 3.25 1dskA17 PHE 69 HD2 -0.03 0.03 0.01 -0.04 7.28 7.25 1dskA17 PHE 69 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 1dskA17 PHE 69 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 1dskA17 ILE 70 H -0.01 0.33 -0.40 -0.55 8.25 7.62 1dskA17 ILE 70 HA -0.28 0.03 0.36 -0.75 4.18 3.53 1dskA17 ILE 70 HB -0.18 0.25 0.21 -0.04 1.89 2.13 1dskA17 ILE 70 HG12 -0.01 -0.05 0.06 -0.04 1.49 1.45 1dskA17 ILE 70 HG13 0.08 0.27 0.19 -0.04 1.21 1.71 1dskA17 ILE 70 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.83 1dskA17 ILE 70 HD13 0.03 -0.02 0.06 -0.04 0.88 0.91 1dskA17 HIS 71 H -0.21 0.37 -0.11 -0.55 8.41 7.92 1dskA17 HIS 71 HA 0.02 0.01 0.39 -0.75 4.63 4.30 1dskA17 HIS 71 HB2 0.27 0.09 0.14 -0.04 3.26 3.73 1dskA17 HIS 71 HB3 0.06 -0.02 0.07 -0.04 3.20 3.26 1dskA17 HIS 71 HD2 0.02 -0.05 -0.05 -0.04 6.97 6.85 1dskA17 HIS 71 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.69 1dskA17 PHE 72 H 0.35 0.58 -0.35 -0.55 8.34 8.37 1dskA17 PHE 72 HA -0.00 0.04 0.61 -0.75 4.62 4.52 1dskA17 PHE 72 HB2 -0.02 0.17 0.14 -0.04 3.15 3.39 1dskA17 PHE 72 HB3 -0.00 -0.05 0.01 -0.04 3.06 2.98 1dskA17 PHE 72 HD2 0.04 0.03 -0.00 -0.04 7.28 7.31 1dskA17 PHE 72 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.33 1dskA17 PHE 72 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1dskA17 ARG 73 H -0.08 0.57 -0.02 -0.55 8.46 8.38 1dskA17 ARG 73 HA -0.12 -0.00 0.38 -0.75 4.34 3.84 1dskA17 ARG 73 HB2 -0.71 0.17 0.14 -0.04 1.90 1.46 1dskA17 ARG 73 HB3 -0.25 0.02 0.06 -0.04 1.80 1.59 1dskA17 ARG 73 HG2 -0.69 -0.01 0.01 -0.04 1.67 0.93 1dskA17 ARG 73 HG3 -0.38 -0.03 -0.02 -0.04 1.67 1.21 1dskA17 ARG 73 HD2 -0.08 -0.03 0.11 -0.04 3.22 3.19 1dskA17 ARG 73 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.13 1dskA17 ILE 74 H -0.03 0.66 -0.19 -0.55 8.25 8.15 1dskA17 ILE 74 HA -0.01 0.06 0.51 -0.75 4.18 3.98 1dskA17 ILE 74 HB 0.02 0.09 0.14 -0.04 1.89 2.10 1dskA17 ILE 74 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 1dskA17 ILE 74 HG13 -0.01 0.16 0.03 -0.04 1.21 1.36 1dskA17 ILE 74 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1dskA17 ILE 74 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.81 1dskA17 GLY 75 H -0.01 0.50 -0.15 -0.55 8.43 8.23 1dskA17 GLY 75 HA2 -0.03 -0.00 0.40 -0.51 4.01 3.87 1dskA17 GLY 75 HA3 -0.10 0.06 0.39 -0.51 4.01 3.85 1dskA17 CYS 76 H 0.03 0.69 -0.45 -0.55 8.50 8.23 1dskA17 CYS 76 HA 0.26 -0.05 0.37 -0.75 4.58 4.41 1dskA17 CYS 76 HB2 0.03 0.29 0.09 -0.04 2.97 3.34 1dskA17 CYS 76 HB3 0.05 -0.16 0.08 -0.04 2.97 2.90 1dskA17 ARG 77 H 0.05 0.53 -0.79 -0.55 8.46 7.70 1dskA17 ARG 77 HA -0.02 -0.01 0.46 -0.75 4.34 4.02 1dskA17 ARG 77 HB2 0.01 0.19 0.13 -0.04 1.90 2.19 1dskA17 ARG 77 HB3 -0.00 -0.07 0.07 -0.04 1.80 1.77 1dskA17 ARG 77 HG2 -0.01 -0.07 0.07 -0.04 1.67 1.63 1dskA17 ARG 77 HG3 -0.00 0.16 0.19 -0.04 1.67 1.97 1dskA17 ARG 77 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 1dskA17 ARG 77 HD3 -0.00 -0.00 0.06 -0.04 3.22 3.24 1dskA17 HIS 78 H 0.17 0.58 -0.30 -0.55 8.41 8.32 1dskA17 HIS 78 HA -0.02 0.03 0.38 -0.75 4.63 4.26 1dskA17 HIS 78 HB2 -0.03 -0.05 0.10 -0.04 3.26 3.25 1dskA17 HIS 78 HB3 -0.03 0.19 0.20 -0.04 3.20 3.51 1dskA17 HIS 78 HD2 -0.02 0.10 0.08 -0.04 6.97 7.09 1dskA17 HIS 78 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.59 1dskA17 SER 79 H -0.53 0.21 -0.48 -0.55 8.46 7.12 1dskA17 SER 79 HA -0.22 0.15 0.35 -0.75 4.49 4.01 1dskA17 SER 79 HB2 -0.30 0.24 -0.06 -0.04 3.95 3.79 1dskA17 SER 79 HB3 -0.71 -0.11 -0.08 -0.04 3.93 2.98 1dskA17 ARG 80 H -0.17 0.30 0.17 -0.55 8.46 8.21 1dskA17 ARG 80 HA -0.03 0.10 0.33 -0.75 4.34 3.99 1dskA17 ARG 80 HB2 -0.04 0.02 0.04 -0.04 1.90 1.88 1dskA17 ARG 80 HB3 -0.04 0.03 -0.02 -0.04 1.80 1.73 1dskA17 ARG 80 HG2 -0.01 -0.00 0.06 -0.04 1.67 1.68 1dskA17 ARG 80 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1dskA17 ARG 80 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1dskA17 ARG 80 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1dskA17 ILE 81 H -0.06 0.10 -0.33 -0.55 8.25 7.41 1dskA17 ILE 81 HA 0.06 -0.02 0.23 -0.75 4.18 3.70 1dskA17 ILE 81 HB 0.04 0.08 -0.04 -0.04 1.89 1.92 1dskA17 ILE 81 HG12 0.06 -0.02 -0.08 -0.04 1.49 1.41 1dskA17 ILE 81 HG13 0.08 0.01 -0.03 -0.04 1.21 1.23 1dskA17 ILE 81 HG23 0.06 -0.03 -0.17 -0.04 0.93 0.75 1dskA17 ILE 81 HD13 0.20 0.01 0.00 -0.04 0.88 1.05 1dskA17 GLY 82 H -0.06 0.43 -0.10 -0.55 8.43 8.15 1dskA17 GLY 82 HA2 -0.01 0.10 0.39 -0.51 4.01 3.98 1dskA17 GLY 82 HA3 -0.03 0.03 0.30 -0.51 4.01 3.80 1dskA17 VAL 83 H 0.02 -0.02 -0.53 -0.55 8.24 7.16 1dskA17 VAL 83 HA 0.01 0.05 0.40 -0.75 4.13 3.85 1dskA17 VAL 83 HB 0.04 0.00 -0.09 -0.04 2.12 2.03 1dskA17 VAL 83 HG13 0.02 0.01 0.01 -0.04 0.97 0.97 1dskA17 VAL 83 HG23 0.04 -0.02 -0.02 -0.04 0.95 0.90 1dskA17 THR 84 H 0.02 0.36 -0.63 -0.55 8.28 7.47 1dskA17 THR 84 HA 0.02 -0.01 0.38 -0.75 4.39 4.02 1dskA17 THR 84 HB 0.02 0.02 0.38 -0.04 4.32 4.69 1dskA17 THR 84 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1dskA17 ARG 85 H 0.02 0.11 0.15 -0.55 8.46 8.19 1dskA17 ARG 85 HA 0.04 0.05 0.52 -0.75 4.34 4.20 1dskA17 ARG 85 HB2 0.05 -0.07 0.10 -0.04 1.90 1.95 1dskA17 ARG 85 HB3 0.05 -0.01 0.09 -0.04 1.80 1.88 1dskA17 ARG 85 HG2 0.03 0.00 0.05 -0.04 1.67 1.71 1dskA17 ARG 85 HG3 0.03 0.03 -0.19 -0.04 1.67 1.50 1dskA17 ARG 85 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 1dskA17 ARG 85 HD3 0.04 0.10 -0.08 -0.04 3.22 3.24 1dskA17 GLN 86 H 0.04 0.04 0.05 -0.55 8.47 8.05 1dskA17 GLN 86 HA 0.02 0.18 0.25 -0.75 4.36 4.05 1dskA17 GLN 86 HB2 0.03 0.02 0.06 -0.04 2.15 2.22 1dskA17 GLN 86 HB3 0.03 -0.02 0.08 -0.04 2.02 2.08 1dskA17 GLN 86 HG2 0.02 -0.01 0.02 -0.04 2.40 2.38 1dskA17 GLN 86 HG3 0.01 0.00 0.03 -0.04 2.39 2.40 1dskA17 GLN 86 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1dskA17 GLN 86 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67