============================================================================= 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 -11.326 6.417 -1.035 -99.200 -91.000 HIS 13 0.900 -8.440 8.566 -10.564 -99.200 -91.000 PHE 14 1.000 -8.776 1.926 -7.818 -99.200 -91.000 HIS 20 0.900 -20.031 0.790 -13.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA8 ALA 59 HA 0.00 0.00 0.15 -0.75 4.34 3.74 1dskA8 ALA 59 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1dskA8 ILE 60 H 0.00 0.26 0.11 -0.55 8.25 8.07 1dskA8 ILE 60 HA -0.00 0.03 0.49 -0.75 4.18 3.94 1dskA8 ILE 60 HB 0.00 -0.02 0.17 -0.04 1.89 2.00 1dskA8 ILE 60 HG12 0.00 0.04 0.07 -0.04 1.49 1.56 1dskA8 ILE 60 HG13 -0.00 0.01 0.09 -0.04 1.21 1.27 1dskA8 ILE 60 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1dskA8 ILE 60 HD13 0.00 0.03 0.09 -0.04 0.88 0.96 1dskA8 ILE 61 H 0.01 0.14 -0.18 -0.55 8.25 7.66 1dskA8 ILE 61 HA 0.02 0.08 0.34 -0.75 4.18 3.86 1dskA8 ILE 61 HB 0.02 0.07 0.15 -0.04 1.89 2.09 1dskA8 ILE 61 HG12 0.01 0.06 -0.01 -0.04 1.49 1.51 1dskA8 ILE 61 HG13 0.01 -0.06 0.00 -0.04 1.21 1.12 1dskA8 ILE 61 HG23 0.02 0.01 0.02 -0.04 0.93 0.93 1dskA8 ILE 61 HD13 0.01 0.02 -0.30 -0.04 0.88 0.56 1dskA8 ARG 62 H -0.00 0.32 -0.98 -0.55 8.46 7.24 1dskA8 ARG 62 HA 0.00 0.14 0.78 -0.75 4.34 4.51 1dskA8 ARG 62 HB2 0.00 -0.04 -0.17 -0.04 1.90 1.65 1dskA8 ARG 62 HB3 -0.01 0.11 0.06 -0.04 1.80 1.92 1dskA8 ARG 62 HG2 -0.01 -0.00 -0.04 -0.04 1.67 1.58 1dskA8 ARG 62 HG3 -0.02 -0.02 -0.10 -0.04 1.67 1.49 1dskA8 ARG 62 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1dskA8 ARG 62 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.17 1dskA8 ILE 63 H -0.01 0.57 0.25 -0.55 8.25 8.51 1dskA8 ILE 63 HA -0.03 0.11 0.47 -0.75 4.18 3.97 1dskA8 ILE 63 HB -0.01 -0.01 0.23 -0.04 1.89 2.05 1dskA8 ILE 63 HG12 -0.02 -0.01 0.00 -0.04 1.49 1.42 1dskA8 ILE 63 HG13 -0.01 0.17 -0.00 -0.04 1.21 1.32 1dskA8 ILE 63 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.81 1dskA8 ILE 63 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 1dskA8 LEU 64 H -0.02 0.48 0.18 -0.55 8.37 8.46 1dskA8 LEU 64 HA -0.04 0.07 0.42 -0.75 4.35 4.04 1dskA8 LEU 64 HB2 -0.01 0.05 0.02 -0.04 1.64 1.65 1dskA8 LEU 64 HB3 -0.03 -0.02 0.07 -0.04 1.64 1.63 1dskA8 LEU 64 HG -0.01 0.10 0.21 -0.04 1.64 1.89 1dskA8 LEU 64 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1dskA8 LEU 64 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 1dskA8 GLN 65 H -0.03 0.14 -0.76 -0.55 8.47 7.27 1dskA8 GLN 65 HA -0.11 -0.03 0.30 -0.75 4.36 3.77 1dskA8 GLN 65 HB2 -0.01 0.22 -0.05 -0.04 2.15 2.27 1dskA8 GLN 65 HB3 0.02 -0.00 0.00 -0.04 2.02 2.00 1dskA8 GLN 65 HG2 0.04 0.32 -0.02 -0.04 2.40 2.71 1dskA8 GLN 65 HG3 0.06 -0.05 -0.04 -0.04 2.39 2.32 1dskA8 GLN 65 HE21 0.02 -0.02 -0.12 -0.04 6.97 6.81 1dskA8 GLN 65 HE22 0.05 0.04 -0.11 -0.04 7.69 7.63 1dskA8 GLN 66 H -0.06 0.58 -0.50 -0.55 8.47 7.95 1dskA8 GLN 66 HA -0.06 0.09 0.56 -0.75 4.36 4.18 1dskA8 GLN 66 HB2 -0.06 0.11 0.15 -0.04 2.15 2.32 1dskA8 GLN 66 HB3 -0.07 -0.04 0.06 -0.04 2.02 1.93 1dskA8 GLN 66 HG2 -0.10 -0.03 0.06 -0.04 2.40 2.28 1dskA8 GLN 66 HG3 -0.06 0.16 0.16 -0.04 2.39 2.61 1dskA8 GLN 66 HE21 -0.04 -0.00 0.08 -0.04 6.97 6.97 1dskA8 GLN 66 HE22 -0.04 -0.03 0.03 -0.04 7.69 7.60 1dskA8 LEU 67 H -0.10 0.40 -0.22 -0.55 8.37 7.90 1dskA8 LEU 67 HA -0.14 0.12 0.63 -0.75 4.35 4.21 1dskA8 LEU 67 HB2 -0.15 0.12 0.22 -0.04 1.64 1.79 1dskA8 LEU 67 HB3 -0.21 -0.03 0.04 -0.04 1.64 1.40 1dskA8 LEU 67 HG -0.07 0.01 -0.02 -0.04 1.64 1.52 1dskA8 LEU 67 HD13 -0.06 -0.02 0.07 -0.04 0.93 0.88 1dskA8 LEU 67 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.83 1dskA8 LEU 68 H -0.25 0.56 0.12 -0.55 8.37 8.26 1dskA8 LEU 68 HA -0.64 0.01 0.37 -0.75 4.35 3.33 1dskA8 LEU 68 HB2 -0.64 0.07 -0.02 -0.04 1.64 1.01 1dskA8 LEU 68 HB3 -1.38 -0.00 0.03 -0.04 1.64 0.24 1dskA8 LEU 68 HG -0.18 0.18 -0.18 -0.04 1.64 1.42 1dskA8 LEU 68 HD13 0.04 0.00 -0.09 -0.04 0.93 0.84 1dskA8 LEU 68 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.68 1dskA8 PHE 69 H -0.16 0.42 -0.65 -0.55 8.34 7.40 1dskA8 PHE 69 HA -0.17 -0.01 0.34 -0.75 4.62 4.03 1dskA8 PHE 69 HB2 -0.10 0.13 0.16 -0.04 3.15 3.30 1dskA8 PHE 69 HB3 -0.12 0.20 0.09 -0.04 3.06 3.18 1dskA8 PHE 69 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.18 1dskA8 PHE 69 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 1dskA8 PHE 69 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 1dskA8 ILE 70 H -0.05 0.36 -0.38 -0.55 8.25 7.64 1dskA8 ILE 70 HA -0.07 0.03 0.41 -0.75 4.18 3.80 1dskA8 ILE 70 HB -0.13 0.19 0.22 -0.04 1.89 2.13 1dskA8 ILE 70 HG12 0.21 -0.05 0.06 -0.04 1.49 1.68 1dskA8 ILE 70 HG13 0.07 0.24 0.21 -0.04 1.21 1.68 1dskA8 ILE 70 HG23 0.10 -0.02 -0.06 -0.04 0.93 0.91 1dskA8 ILE 70 HD13 0.05 -0.02 0.06 -0.04 0.88 0.93 1dskA8 HIS 71 H -0.26 0.37 -0.09 -0.55 8.41 7.89 1dskA8 HIS 71 HA 0.00 0.01 0.41 -0.75 4.63 4.30 1dskA8 HIS 71 HB2 -0.10 0.07 0.11 -0.04 3.26 3.30 1dskA8 HIS 71 HB3 0.07 -0.03 0.07 -0.04 3.20 3.27 1dskA8 HIS 71 HD2 -0.02 -0.06 -0.12 -0.04 6.97 6.72 1dskA8 HIS 71 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 1dskA8 PHE 72 H -0.06 0.59 -0.33 -0.55 8.34 7.98 1dskA8 PHE 72 HA -0.02 0.04 0.60 -0.75 4.62 4.49 1dskA8 PHE 72 HB2 -0.12 0.13 0.09 -0.04 3.15 3.20 1dskA8 PHE 72 HB3 -0.06 -0.03 0.00 -0.04 3.06 2.93 1dskA8 PHE 72 HD2 0.02 -0.03 -0.21 -0.04 7.28 7.02 1dskA8 PHE 72 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.29 1dskA8 PHE 72 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 1dskA8 ARG 73 H -0.15 0.54 -0.03 -0.55 8.46 8.26 1dskA8 ARG 73 HA -0.10 0.08 0.41 -0.75 4.34 3.98 1dskA8 ARG 73 HB2 -0.68 0.11 0.17 -0.04 1.90 1.47 1dskA8 ARG 73 HB3 -0.21 -0.02 0.16 -0.04 1.80 1.69 1dskA8 ARG 73 HG2 -0.08 -0.04 -0.01 -0.04 1.67 1.50 1dskA8 ARG 73 HG3 -0.16 0.04 0.08 -0.04 1.67 1.59 1dskA8 ARG 73 HD2 -0.37 -0.04 0.03 -0.04 3.22 2.80 1dskA8 ARG 73 HD3 -0.04 -0.08 0.02 -0.04 3.22 3.08 1dskA8 ILE 74 H -0.01 0.72 0.01 -0.55 8.25 8.42 1dskA8 ILE 74 HA 0.01 0.05 0.46 -0.75 4.18 3.95 1dskA8 ILE 74 HB 0.05 0.03 0.10 -0.04 1.89 2.02 1dskA8 ILE 74 HG12 0.02 -0.03 0.02 -0.04 1.49 1.45 1dskA8 ILE 74 HG13 0.01 0.13 0.11 -0.04 1.21 1.42 1dskA8 ILE 74 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.80 1dskA8 ILE 74 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.83 1dskA8 GLY 75 H 0.07 0.36 -0.37 -0.55 8.43 7.95 1dskA8 GLY 75 HA2 0.02 -0.03 0.40 -0.51 4.01 3.89 1dskA8 GLY 75 HA3 0.04 0.14 0.37 -0.51 4.01 4.05 1dskA8 CYS 76 H 0.05 0.52 -0.39 -0.55 8.50 8.13 1dskA8 CYS 76 HA 0.21 -0.00 0.29 -0.75 4.58 4.32 1dskA8 CYS 76 HB2 0.03 0.28 -0.00 -0.04 2.97 3.24 1dskA8 CYS 76 HB3 0.05 -0.16 0.00 -0.04 2.97 2.82 1dskA8 ARG 77 H 0.10 0.53 -1.14 -0.55 8.46 7.40 1dskA8 ARG 77 HA 0.01 -0.04 0.66 -0.75 4.34 4.22 1dskA8 ARG 77 HB2 0.03 0.06 0.16 -0.04 1.90 2.11 1dskA8 ARG 77 HB3 0.04 0.07 0.09 -0.04 1.80 1.96 1dskA8 ARG 77 HG2 0.01 -0.02 0.03 -0.04 1.67 1.64 1dskA8 ARG 77 HG3 0.00 -0.06 0.12 -0.04 1.67 1.69 1dskA8 ARG 77 HD2 0.01 -0.04 0.03 -0.04 3.22 3.17 1dskA8 ARG 77 HD3 0.01 0.02 0.04 -0.04 3.22 3.24 1dskA8 HIS 78 H 0.25 0.59 0.07 -0.55 8.41 8.77 1dskA8 HIS 78 HA -0.01 0.02 0.36 -0.75 4.63 4.25 1dskA8 HIS 78 HB2 -0.01 -0.04 0.10 -0.04 3.26 3.27 1dskA8 HIS 78 HB3 -0.01 0.14 0.21 -0.04 3.20 3.50 1dskA8 HIS 78 HD2 -0.01 0.01 -0.04 -0.04 6.97 6.89 1dskA8 HIS 78 HE1 -0.01 -0.01 -0.09 -0.04 7.75 7.60 1dskA8 SER 79 H -0.56 0.06 -0.76 -0.55 8.46 6.65 1dskA8 SER 79 HA -0.22 0.15 0.55 -0.75 4.49 4.22 1dskA8 SER 79 HB2 -0.95 -0.04 -0.09 -0.04 3.95 2.83 1dskA8 SER 79 HB3 -0.25 0.00 0.12 -0.04 3.93 3.76 1dskA8 ARG 80 H -0.14 0.43 -0.21 -0.55 8.46 7.99 1dskA8 ARG 80 HA -0.03 0.07 0.51 -0.75 4.34 4.13 1dskA8 ARG 80 HB2 -0.04 0.08 0.08 -0.04 1.90 1.98 1dskA8 ARG 80 HB3 -0.04 0.06 0.06 -0.04 1.80 1.84 1dskA8 ARG 80 HG2 -0.02 -0.14 0.16 -0.04 1.67 1.63 1dskA8 ARG 80 HG3 -0.01 0.01 0.13 -0.04 1.67 1.76 1dskA8 ARG 80 HD2 -0.02 0.04 0.05 -0.04 3.22 3.25 1dskA8 ARG 80 HD3 -0.02 0.01 0.06 -0.04 3.22 3.24 1dskA8 ILE 81 H -0.04 0.56 -0.02 -0.55 8.25 8.20 1dskA8 ILE 81 HA -0.02 0.08 0.31 -0.75 4.18 3.79 1dskA8 ILE 81 HB 0.05 0.02 0.09 -0.04 1.89 2.00 1dskA8 ILE 81 HG12 0.14 -0.04 -0.01 -0.04 1.49 1.54 1dskA8 ILE 81 HG13 0.03 0.00 0.01 -0.04 1.21 1.22 1dskA8 ILE 81 HG23 0.02 -0.00 -0.00 -0.04 0.93 0.90 1dskA8 ILE 81 HD13 -0.09 0.07 -0.23 -0.04 0.88 0.60 1dskA8 GLY 82 H -0.01 -0.01 -0.98 -0.55 8.43 6.89 1dskA8 GLY 82 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.84 1dskA8 GLY 82 HA3 0.00 0.24 0.89 -0.51 4.01 4.63 1dskA8 VAL 83 H -0.00 0.14 0.07 -0.55 8.24 7.89 1dskA8 VAL 83 HA -0.00 0.11 0.27 -0.75 4.13 3.75 1dskA8 VAL 83 HB 0.01 -0.05 -0.01 -0.04 2.12 2.02 1dskA8 VAL 83 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1dskA8 VAL 83 HG23 -0.00 0.01 0.09 -0.04 0.95 1.01 1dskA8 THR 84 H 0.01 0.04 -0.71 -0.55 8.28 7.07 1dskA8 THR 84 HA 0.03 0.10 0.42 -0.75 4.39 4.19 1dskA8 THR 84 HB 0.04 0.19 0.10 -0.04 4.32 4.61 1dskA8 THR 84 HG23 0.02 -0.05 -0.16 -0.04 1.22 1.00 1dskA8 ARG 85 H 0.02 0.02 0.05 -0.55 8.46 7.99 1dskA8 ARG 85 HA 0.02 0.16 0.65 -0.75 4.34 4.42 1dskA8 ARG 85 HB2 0.01 -0.01 0.05 -0.04 1.90 1.91 1dskA8 ARG 85 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 1dskA8 ARG 85 HG2 0.02 0.04 -0.01 -0.04 1.67 1.68 1dskA8 ARG 85 HG3 0.02 -0.03 -0.06 -0.04 1.67 1.57 1dskA8 ARG 85 HD2 0.01 0.02 -0.02 -0.04 3.22 3.20 1dskA8 ARG 85 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1dskA8 GLN 86 H 0.01 0.10 0.07 -0.55 8.47 8.11 1dskA8 GLN 86 HA 0.01 0.27 0.60 -0.75 4.36 4.48 1dskA8 GLN 86 HB2 0.01 -0.02 0.10 -0.04 2.15 2.19 1dskA8 GLN 86 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 1dskA8 GLN 86 HG2 0.01 0.10 -0.08 -0.04 2.40 2.39 1dskA8 GLN 86 HG3 0.01 -0.02 -0.10 -0.04 2.39 2.25 1dskA8 GLN 86 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 1dskA8 GLN 86 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64