============================================================================= 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 -11.724 6.166 -1.557 -99.200 -91.000 HIS 13 0.900 -7.822 8.726 -10.491 -99.200 -91.000 PHE 14 1.000 -11.070 0.330 -9.490 -99.200 -91.000 HIS 20 0.900 -20.976 2.426 -14.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA5 ALA 59 HA -0.01 0.02 0.15 -0.75 4.34 3.75 1dskA5 ALA 59 HB3 -0.01 0.02 0.08 -0.04 1.41 1.47 1dskA5 ILE 60 H -0.00 0.34 0.13 -0.55 8.25 8.16 1dskA5 ILE 60 HA -0.00 0.01 0.47 -0.75 4.18 3.90 1dskA5 ILE 60 HB -0.00 0.08 0.17 -0.04 1.89 2.10 1dskA5 ILE 60 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.41 1dskA5 ILE 60 HG13 0.00 -0.11 0.13 -0.04 1.21 1.18 1dskA5 ILE 60 HG23 -0.00 0.03 0.04 -0.04 0.93 0.96 1dskA5 ILE 60 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 1dskA5 ILE 61 H -0.01 0.14 -0.32 -0.55 8.25 7.52 1dskA5 ILE 61 HA -0.01 0.10 0.38 -0.75 4.18 3.90 1dskA5 ILE 61 HB -0.01 0.06 0.11 -0.04 1.89 2.01 1dskA5 ILE 61 HG12 -0.01 -0.01 -0.13 -0.04 1.49 1.30 1dskA5 ILE 61 HG13 -0.01 0.06 -0.03 -0.04 1.21 1.20 1dskA5 ILE 61 HG23 -0.01 0.01 0.02 -0.04 0.93 0.91 1dskA5 ILE 61 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 1dskA5 ARG 62 H -0.01 0.30 -0.81 -0.55 8.46 7.38 1dskA5 ARG 62 HA -0.01 0.14 0.79 -0.75 4.34 4.51 1dskA5 ARG 62 HB2 -0.01 -0.02 -0.13 -0.04 1.90 1.70 1dskA5 ARG 62 HB3 -0.01 0.07 0.09 -0.04 1.80 1.91 1dskA5 ARG 62 HG2 -0.02 0.01 0.05 -0.04 1.67 1.66 1dskA5 ARG 62 HG3 -0.02 0.01 -0.02 -0.04 1.67 1.60 1dskA5 ARG 62 HD2 -0.02 0.01 -0.11 -0.04 3.22 3.05 1dskA5 ARG 62 HD3 -0.03 -0.04 -0.39 -0.04 3.22 2.72 1dskA5 ILE 63 H -0.01 0.64 0.22 -0.55 8.25 8.55 1dskA5 ILE 63 HA -0.02 0.08 0.38 -0.75 4.18 3.87 1dskA5 ILE 63 HB -0.01 -0.04 0.15 -0.04 1.89 1.96 1dskA5 ILE 63 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.44 1dskA5 ILE 63 HG13 -0.01 0.12 -0.03 -0.04 1.21 1.24 1dskA5 ILE 63 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.81 1dskA5 ILE 63 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1dskA5 LEU 64 H -0.00 0.49 0.07 -0.55 8.37 8.37 1dskA5 LEU 64 HA 0.01 0.07 0.46 -0.75 4.35 4.13 1dskA5 LEU 64 HB2 0.00 0.08 0.05 -0.04 1.64 1.73 1dskA5 LEU 64 HB3 0.02 -0.03 0.07 -0.04 1.64 1.65 1dskA5 LEU 64 HG 0.00 0.03 0.17 -0.04 1.64 1.80 1dskA5 LEU 64 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 1dskA5 LEU 64 HD23 0.01 0.00 0.02 -0.04 0.89 0.89 1dskA5 GLN 65 H -0.00 0.17 -0.66 -0.55 8.47 7.43 1dskA5 GLN 65 HA 0.00 -0.03 0.34 -0.75 4.36 3.92 1dskA5 GLN 65 HB2 -0.00 0.24 0.06 -0.04 2.15 2.40 1dskA5 GLN 65 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 1dskA5 GLN 65 HG2 -0.02 0.28 0.04 -0.04 2.40 2.66 1dskA5 GLN 65 HG3 -0.03 -0.05 -0.00 -0.04 2.39 2.26 1dskA5 GLN 65 HE21 -0.01 -0.01 -0.09 -0.04 6.97 6.82 1dskA5 GLN 65 HE22 -0.03 0.03 -0.08 -0.04 7.69 7.56 1dskA5 GLN 66 H -0.01 0.53 -0.50 -0.55 8.47 7.95 1dskA5 GLN 66 HA -0.02 0.07 0.53 -0.75 4.36 4.19 1dskA5 GLN 66 HB2 -0.02 0.18 0.16 -0.04 2.15 2.42 1dskA5 GLN 66 HB3 -0.06 -0.05 0.09 -0.04 2.02 1.96 1dskA5 GLN 66 HG2 -0.08 -0.05 0.01 -0.04 2.40 2.24 1dskA5 GLN 66 HG3 -0.03 0.27 0.11 -0.04 2.39 2.70 1dskA5 GLN 66 HE21 -0.03 0.07 0.07 -0.04 6.97 7.04 1dskA5 GLN 66 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.60 1dskA5 LEU 67 H -0.00 0.41 -0.28 -0.55 8.37 7.94 1dskA5 LEU 67 HA -0.09 0.11 0.64 -0.75 4.35 4.26 1dskA5 LEU 67 HB2 0.00 0.17 0.27 -0.04 1.64 2.03 1dskA5 LEU 67 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 1dskA5 LEU 67 HG -0.01 0.00 -0.02 -0.04 1.64 1.57 1dskA5 LEU 67 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 1dskA5 LEU 67 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 1dskA5 LEU 68 H -0.00 0.67 0.15 -0.55 8.37 8.64 1dskA5 LEU 68 HA 0.05 0.01 0.40 -0.75 4.35 4.06 1dskA5 LEU 68 HB2 -0.01 0.08 0.05 -0.04 1.64 1.72 1dskA5 LEU 68 HB3 -0.03 -0.00 0.02 -0.04 1.64 1.59 1dskA5 LEU 68 HG 0.01 0.20 -0.16 -0.04 1.64 1.66 1dskA5 LEU 68 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 1dskA5 LEU 68 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.90 1dskA5 PHE 69 H 0.11 0.49 -0.54 -0.55 8.34 7.86 1dskA5 PHE 69 HA 0.02 -0.02 0.35 -0.75 4.62 4.22 1dskA5 PHE 69 HB2 -0.03 0.14 0.16 -0.04 3.15 3.38 1dskA5 PHE 69 HB3 -0.04 0.22 0.07 -0.04 3.06 3.26 1dskA5 PHE 69 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.15 1dskA5 PHE 69 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 1dskA5 PHE 69 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1dskA5 ILE 70 H 0.05 0.37 -0.50 -0.55 8.25 7.61 1dskA5 ILE 70 HA 0.04 0.02 0.48 -0.75 4.18 3.97 1dskA5 ILE 70 HB -0.29 0.18 0.22 -0.04 1.89 1.97 1dskA5 ILE 70 HG12 0.25 -0.07 0.02 -0.04 1.49 1.65 1dskA5 ILE 70 HG13 0.07 0.31 0.23 -0.04 1.21 1.78 1dskA5 ILE 70 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 1dskA5 ILE 70 HD13 0.04 -0.02 0.05 -0.04 0.88 0.92 1dskA5 HIS 71 H -0.28 0.46 -0.02 -0.55 8.41 8.02 1dskA5 HIS 71 HA 0.03 0.05 0.41 -0.75 4.63 4.37 1dskA5 HIS 71 HB2 0.12 0.04 0.10 -0.04 3.26 3.48 1dskA5 HIS 71 HB3 0.07 -0.01 0.07 -0.04 3.20 3.28 1dskA5 HIS 71 HD2 0.04 -0.00 -0.12 -0.04 6.97 6.83 1dskA5 HIS 71 HE1 0.04 -0.03 -0.05 -0.04 7.75 7.66 1dskA5 PHE 72 H 0.17 0.61 -0.27 -0.55 8.34 8.29 1dskA5 PHE 72 HA -0.02 0.08 0.71 -0.75 4.62 4.64 1dskA5 PHE 72 HB2 -0.04 0.20 0.04 -0.04 3.15 3.31 1dskA5 PHE 72 HB3 -0.11 0.00 -0.05 -0.04 3.06 2.87 1dskA5 PHE 72 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.15 1dskA5 PHE 72 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 1dskA5 PHE 72 HZ -0.00 0.04 -0.03 -0.04 7.32 7.28 1dskA5 ARG 73 H -0.11 0.58 -0.04 -0.55 8.46 8.34 1dskA5 ARG 73 HA -0.16 0.00 0.45 -0.75 4.34 3.88 1dskA5 ARG 73 HB2 -0.85 0.05 0.19 -0.04 1.90 1.25 1dskA5 ARG 73 HB3 -0.25 -0.01 0.24 -0.04 1.80 1.74 1dskA5 ARG 73 HG2 -0.09 -0.01 -0.22 -0.04 1.67 1.32 1dskA5 ARG 73 HG3 -0.18 -0.05 0.03 -0.04 1.67 1.43 1dskA5 ARG 73 HD2 -0.18 -0.00 -0.00 -0.04 3.22 2.99 1dskA5 ARG 73 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 1dskA5 ILE 74 H -0.03 0.66 0.06 -0.55 8.25 8.39 1dskA5 ILE 74 HA -0.01 0.02 0.37 -0.75 4.18 3.80 1dskA5 ILE 74 HB 0.05 0.10 0.08 -0.04 1.89 2.08 1dskA5 ILE 74 HG12 0.02 -0.04 0.05 -0.04 1.49 1.47 1dskA5 ILE 74 HG13 0.02 0.06 0.18 -0.04 1.21 1.43 1dskA5 ILE 74 HG23 0.02 -0.02 -0.01 -0.04 0.93 0.89 1dskA5 ILE 74 HD13 0.06 -0.02 -0.00 -0.04 0.88 0.88 1dskA5 GLY 75 H -0.04 0.08 -1.00 -0.55 8.43 6.92 1dskA5 GLY 75 HA2 -0.07 0.07 0.54 -0.51 4.01 4.04 1dskA5 GLY 75 HA3 -0.15 0.14 0.36 -0.51 4.01 3.84 1dskA5 CYS 76 H -0.17 0.77 0.15 -0.55 8.50 8.70 1dskA5 CYS 76 HA 0.03 0.02 0.39 -0.75 4.58 4.26 1dskA5 CYS 76 HB2 -0.07 0.19 0.12 -0.04 2.97 3.17 1dskA5 CYS 76 HB3 -0.03 -0.26 0.11 -0.04 2.97 2.76 1dskA5 ARG 77 H -0.00 0.29 -1.09 -0.55 8.46 7.11 1dskA5 ARG 77 HA -0.02 -0.02 0.59 -0.75 4.34 4.14 1dskA5 ARG 77 HB2 -0.02 0.29 0.08 -0.04 1.90 2.21 1dskA5 ARG 77 HB3 0.00 0.13 -0.03 -0.04 1.80 1.86 1dskA5 ARG 77 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 1dskA5 ARG 77 HG3 -0.02 -0.06 0.07 -0.04 1.67 1.62 1dskA5 ARG 77 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 1dskA5 ARG 77 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1dskA5 HIS 78 H 0.16 0.55 -0.12 -0.55 8.41 8.45 1dskA5 HIS 78 HA -0.03 0.05 0.36 -0.75 4.63 4.26 1dskA5 HIS 78 HB2 -0.03 -0.03 0.12 -0.04 3.26 3.27 1dskA5 HIS 78 HB3 -0.05 0.22 0.23 -0.04 3.20 3.55 1dskA5 HIS 78 HD2 -0.07 -0.06 -0.07 -0.04 6.97 6.73 1dskA5 HIS 78 HE1 -0.03 -0.00 -0.09 -0.04 7.75 7.57 1dskA5 SER 79 H -0.37 -0.02 -0.76 -0.55 8.46 6.77 1dskA5 SER 79 HA -0.23 0.14 0.40 -0.75 4.49 4.05 1dskA5 SER 79 HB2 -0.47 0.16 -0.13 -0.04 3.95 3.47 1dskA5 SER 79 HB3 -0.89 -0.08 -0.13 -0.04 3.93 2.79 1dskA5 ARG 80 H -0.13 0.15 -0.02 -0.55 8.46 7.91 1dskA5 ARG 80 HA -0.04 0.10 0.49 -0.75 4.34 4.13 1dskA5 ARG 80 HB2 -0.05 0.05 0.02 -0.04 1.90 1.88 1dskA5 ARG 80 HB3 -0.05 0.14 0.02 -0.04 1.80 1.87 1dskA5 ARG 80 HG2 -0.02 -0.13 0.15 -0.04 1.67 1.63 1dskA5 ARG 80 HG3 -0.02 -0.00 0.08 -0.04 1.67 1.69 1dskA5 ARG 80 HD2 -0.02 0.03 0.03 -0.04 3.22 3.21 1dskA5 ARG 80 HD3 -0.02 0.03 0.04 -0.04 3.22 3.23 1dskA5 ILE 81 H -0.00 0.50 0.09 -0.55 8.25 8.29 1dskA5 ILE 81 HA 0.00 0.20 0.53 -0.75 4.18 4.15 1dskA5 ILE 81 HB 0.10 0.03 0.10 -0.04 1.89 2.08 1dskA5 ILE 81 HG12 0.29 0.02 -0.05 -0.04 1.49 1.71 1dskA5 ILE 81 HG13 0.06 0.00 -0.01 -0.04 1.21 1.22 1dskA5 ILE 81 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.88 1dskA5 ILE 81 HD13 -0.12 0.03 -0.33 -0.04 0.88 0.42 1dskA5 GLY 82 H -0.00 0.16 -0.52 -0.55 8.43 7.51 1dskA5 GLY 82 HA2 0.03 0.04 0.38 -0.51 4.01 3.96 1dskA5 GLY 82 HA3 0.02 0.09 0.25 -0.51 4.01 3.85 1dskA5 VAL 83 H 0.00 0.24 -0.50 -0.55 8.24 7.44 1dskA5 VAL 83 HA 0.01 0.06 0.36 -0.75 4.13 3.80 1dskA5 VAL 83 HB -0.00 0.04 0.03 -0.04 2.12 2.15 1dskA5 VAL 83 HG13 0.00 -0.00 0.02 -0.04 0.97 0.95 1dskA5 VAL 83 HG23 -0.00 0.00 0.06 -0.04 0.95 0.97 1dskA5 THR 84 H 0.01 0.38 -0.44 -0.55 8.28 7.69 1dskA5 THR 84 HA 0.02 0.19 0.68 -0.75 4.39 4.53 1dskA5 THR 84 HB 0.01 -0.07 -0.03 -0.04 4.32 4.19 1dskA5 THR 84 HG23 0.01 0.00 0.05 -0.04 1.22 1.25 1dskA5 ARG 85 H 0.03 0.33 0.13 -0.55 8.46 8.39 1dskA5 ARG 85 HA 0.04 -0.06 0.25 -0.75 4.34 3.81 1dskA5 ARG 85 HB2 0.07 0.05 0.04 -0.04 1.90 2.02 1dskA5 ARG 85 HB3 0.06 0.08 -0.08 -0.04 1.80 1.82 1dskA5 ARG 85 HG2 0.14 0.01 0.11 -0.04 1.67 1.89 1dskA5 ARG 85 HG3 0.22 -0.05 0.03 -0.04 1.67 1.83 1dskA5 ARG 85 HD2 0.11 -0.00 0.01 -0.04 3.22 3.29 1dskA5 ARG 85 HD3 0.07 0.03 0.01 -0.04 3.22 3.29 1dskA5 GLN 86 H 0.02 0.02 -0.40 -0.55 8.47 7.57 1dskA5 GLN 86 HA 0.02 0.20 0.41 -0.75 4.36 4.23 1dskA5 GLN 86 HB2 0.01 -0.05 0.02 -0.04 2.15 2.09 1dskA5 GLN 86 HB3 0.01 -0.01 0.04 -0.04 2.02 2.03 1dskA5 GLN 86 HG2 0.01 0.07 -0.03 -0.04 2.40 2.41 1dskA5 GLN 86 HG3 0.02 -0.02 -0.16 -0.04 2.39 2.18 1dskA5 GLN 86 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1dskA5 GLN 86 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.63