============================================================================= 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 -11.364 6.802 -1.128 -99.200 -91.000 HIS 13 0.900 -8.100 7.661 -10.658 -99.200 -91.000 PHE 14 1.000 -13.515 -0.096 -6.664 -99.200 -91.000 HIS 20 0.900 -20.731 3.785 -14.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA14 ALA 59 HA -0.01 0.02 0.13 -0.75 4.34 3.73 1dskA14 ALA 59 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1dskA14 ILE 60 H -0.00 0.35 0.13 -0.55 8.25 8.17 1dskA14 ILE 60 HA -0.00 0.01 0.49 -0.75 4.18 3.92 1dskA14 ILE 60 HB 0.00 0.08 0.17 -0.04 1.89 2.10 1dskA14 ILE 60 HG12 0.00 0.06 0.02 -0.04 1.49 1.54 1dskA14 ILE 60 HG13 0.00 -0.04 -0.04 -0.04 1.21 1.09 1dskA14 ILE 60 HG23 0.00 0.03 0.03 -0.04 0.93 0.95 1dskA14 ILE 60 HD13 0.00 -0.00 0.08 -0.04 0.88 0.92 1dskA14 ILE 61 H -0.00 0.15 -0.35 -0.55 8.25 7.50 1dskA14 ILE 61 HA -0.00 0.10 0.38 -0.75 4.18 3.90 1dskA14 ILE 61 HB -0.00 0.06 0.14 -0.04 1.89 2.04 1dskA14 ILE 61 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.30 1dskA14 ILE 61 HG13 -0.00 0.06 -0.02 -0.04 1.21 1.20 1dskA14 ILE 61 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 1dskA14 ILE 61 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85 1dskA14 ARG 62 H -0.01 0.25 -0.89 -0.55 8.46 7.26 1dskA14 ARG 62 HA -0.01 0.10 0.70 -0.75 4.34 4.38 1dskA14 ARG 62 HB2 -0.01 -0.01 -0.04 -0.04 1.90 1.79 1dskA14 ARG 62 HB3 -0.02 0.01 -0.05 -0.04 1.80 1.70 1dskA14 ARG 62 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.65 1dskA14 ARG 62 HG3 -0.01 0.10 -0.07 -0.04 1.67 1.64 1dskA14 ARG 62 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1dskA14 ARG 62 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.14 1dskA14 ILE 63 H -0.01 0.52 0.22 -0.55 8.25 8.43 1dskA14 ILE 63 HA -0.02 0.10 0.44 -0.75 4.18 3.95 1dskA14 ILE 63 HB -0.00 -0.03 0.18 -0.04 1.89 1.99 1dskA14 ILE 63 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.42 1dskA14 ILE 63 HG13 -0.01 0.12 -0.09 -0.04 1.21 1.19 1dskA14 ILE 63 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.81 1dskA14 ILE 63 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.81 1dskA14 LEU 64 H 0.00 0.45 0.08 -0.55 8.37 8.36 1dskA14 LEU 64 HA 0.01 0.09 0.50 -0.75 4.35 4.19 1dskA14 LEU 64 HB2 0.01 0.05 0.04 -0.04 1.64 1.70 1dskA14 LEU 64 HB3 0.02 -0.02 0.06 -0.04 1.64 1.67 1dskA14 LEU 64 HG 0.01 0.11 0.19 -0.04 1.64 1.91 1dskA14 LEU 64 HD13 0.02 0.00 0.01 -0.04 0.93 0.91 1dskA14 LEU 64 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 1dskA14 GLN 65 H 0.00 0.15 -0.50 -0.55 8.47 7.57 1dskA14 GLN 65 HA 0.03 -0.00 0.27 -0.75 4.36 3.90 1dskA14 GLN 65 HB2 -0.01 0.25 0.02 -0.04 2.15 2.37 1dskA14 GLN 65 HB3 0.02 -0.00 0.02 -0.04 2.02 2.02 1dskA14 GLN 65 HG2 -0.00 0.31 0.01 -0.04 2.40 2.68 1dskA14 GLN 65 HG3 0.00 -0.03 -0.00 -0.04 2.39 2.32 1dskA14 GLN 65 HE21 0.01 -0.00 -0.08 -0.04 6.97 6.85 1dskA14 GLN 65 HE22 0.01 0.03 -0.08 -0.04 7.69 7.61 1dskA14 GLN 66 H -0.01 0.39 -0.64 -0.55 8.47 7.66 1dskA14 GLN 66 HA -0.01 0.07 0.49 -0.75 4.36 4.15 1dskA14 GLN 66 HB2 -0.03 0.13 0.13 -0.04 2.15 2.35 1dskA14 GLN 66 HB3 -0.05 -0.03 0.08 -0.04 2.02 1.98 1dskA14 GLN 66 HG2 -0.10 -0.04 0.01 -0.04 2.40 2.23 1dskA14 GLN 66 HG3 -0.04 0.23 0.10 -0.04 2.39 2.64 1dskA14 GLN 66 HE21 -0.03 0.09 0.10 -0.04 6.97 7.09 1dskA14 GLN 66 HE22 -0.04 -0.03 0.03 -0.04 7.69 7.61 1dskA14 LEU 67 H -0.02 0.49 -0.07 -0.55 8.37 8.23 1dskA14 LEU 67 HA -0.17 0.10 0.54 -0.75 4.35 4.06 1dskA14 LEU 67 HB2 -0.02 0.10 0.19 -0.04 1.64 1.87 1dskA14 LEU 67 HB3 -0.13 -0.01 0.04 -0.04 1.64 1.50 1dskA14 LEU 67 HG -0.03 -0.00 0.02 -0.04 1.64 1.59 1dskA14 LEU 67 HD13 -0.00 -0.03 0.12 -0.04 0.93 0.98 1dskA14 LEU 67 HD23 0.05 0.00 0.03 -0.04 0.89 0.92 1dskA14 LEU 68 H -0.02 0.49 -0.03 -0.55 8.37 8.27 1dskA14 LEU 68 HA 0.07 0.04 0.41 -0.75 4.35 4.11 1dskA14 LEU 68 HB2 0.05 0.09 0.01 -0.04 1.64 1.75 1dskA14 LEU 68 HB3 0.07 0.01 0.01 -0.04 1.64 1.69 1dskA14 LEU 68 HG 0.03 0.21 -0.13 -0.04 1.64 1.71 1dskA14 LEU 68 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.81 1dskA14 LEU 68 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.90 1dskA14 PHE 69 H 0.11 0.35 -0.55 -0.55 8.34 7.70 1dskA14 PHE 69 HA 0.01 0.01 0.40 -0.75 4.62 4.29 1dskA14 PHE 69 HB2 -0.03 0.14 0.18 -0.04 3.15 3.41 1dskA14 PHE 69 HB3 -0.04 0.20 0.23 -0.04 3.06 3.41 1dskA14 PHE 69 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.21 1dskA14 PHE 69 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.32 1dskA14 PHE 69 HZ 0.01 0.00 -0.02 -0.04 7.32 7.28 1dskA14 ILE 70 H 0.13 0.46 -0.22 -0.55 8.25 8.07 1dskA14 ILE 70 HA 0.02 -0.01 0.41 -0.75 4.18 3.85 1dskA14 ILE 70 HB -0.14 0.14 0.24 -0.04 1.89 2.09 1dskA14 ILE 70 HG12 0.25 -0.06 0.07 -0.04 1.49 1.70 1dskA14 ILE 70 HG13 0.20 0.28 0.20 -0.04 1.21 1.85 1dskA14 ILE 70 HG23 0.08 -0.01 -0.05 -0.04 0.93 0.90 1dskA14 ILE 70 HD13 0.06 -0.01 0.05 -0.04 0.88 0.93 1dskA14 HIS 71 H -0.17 0.66 -0.15 -0.55 8.41 8.21 1dskA14 HIS 71 HA 0.01 0.02 0.46 -0.75 4.63 4.37 1dskA14 HIS 71 HB2 0.07 0.03 0.11 -0.04 3.26 3.43 1dskA14 HIS 71 HB3 0.03 -0.03 0.05 -0.04 3.20 3.20 1dskA14 HIS 71 HD2 0.03 -0.04 -0.11 -0.04 6.97 6.80 1dskA14 HIS 71 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.65 1dskA14 PHE 72 H 0.16 0.68 -0.20 -0.55 8.34 8.43 1dskA14 PHE 72 HA -0.00 0.04 0.61 -0.75 4.62 4.52 1dskA14 PHE 72 HB2 -0.01 0.00 0.08 -0.04 3.15 3.19 1dskA14 PHE 72 HB3 -0.09 0.10 0.11 -0.04 3.06 3.13 1dskA14 PHE 72 HD2 -0.05 0.03 -0.13 -0.04 7.28 7.09 1dskA14 PHE 72 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 1dskA14 PHE 72 HZ -0.01 0.00 0.00 -0.04 7.32 7.27 1dskA14 ARG 73 H -0.02 0.59 -0.03 -0.55 8.46 8.45 1dskA14 ARG 73 HA -0.08 0.02 0.40 -0.75 4.34 3.93 1dskA14 ARG 73 HB2 -0.63 0.20 0.11 -0.04 1.90 1.53 1dskA14 ARG 73 HB3 -0.15 -0.07 0.20 -0.04 1.80 1.73 1dskA14 ARG 73 HG2 -0.19 -0.03 -0.02 -0.04 1.67 1.39 1dskA14 ARG 73 HG3 -0.11 -0.01 -0.10 -0.04 1.67 1.42 1dskA14 ARG 73 HD2 -0.15 -0.01 -0.01 -0.04 3.22 3.01 1dskA14 ARG 73 HD3 -0.16 -0.01 0.02 -0.04 3.22 3.03 1dskA14 ILE 74 H -0.03 0.64 0.09 -0.55 8.25 8.41 1dskA14 ILE 74 HA -0.01 0.02 0.38 -0.75 4.18 3.82 1dskA14 ILE 74 HB 0.04 0.08 0.14 -0.04 1.89 2.12 1dskA14 ILE 74 HG12 0.02 -0.04 0.05 -0.04 1.49 1.49 1dskA14 ILE 74 HG13 0.02 0.05 0.18 -0.04 1.21 1.42 1dskA14 ILE 74 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.81 1dskA14 ILE 74 HD13 0.06 -0.02 0.00 -0.04 0.88 0.88 1dskA14 GLY 75 H -0.02 0.28 -0.50 -0.55 8.43 7.65 1dskA14 GLY 75 HA2 -0.05 -0.03 0.38 -0.51 4.01 3.81 1dskA14 GLY 75 HA3 -0.11 0.18 0.38 -0.51 4.01 3.95 1dskA14 CYS 76 H -0.23 0.81 -0.17 -0.55 8.50 8.36 1dskA14 CYS 76 HA -0.12 -0.27 0.58 -0.75 4.58 4.02 1dskA14 CYS 76 HB2 -0.18 0.26 0.17 -0.04 2.97 3.18 1dskA14 CYS 76 HB3 -0.14 -0.11 0.20 -0.04 2.97 2.88 1dskA14 ARG 77 H -0.04 0.47 -0.74 -0.55 8.46 7.61 1dskA14 ARG 77 HA -0.04 0.08 0.70 -0.75 4.34 4.33 1dskA14 ARG 77 HB2 -0.01 0.18 0.18 -0.04 1.90 2.21 1dskA14 ARG 77 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.76 1dskA14 ARG 77 HG2 -0.04 0.23 -0.02 -0.04 1.67 1.80 1dskA14 ARG 77 HG3 -0.02 -0.09 -0.05 -0.04 1.67 1.48 1dskA14 ARG 77 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.10 1dskA14 ARG 77 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1dskA14 HIS 78 H 0.09 0.39 -0.05 -0.55 8.41 8.30 1dskA14 HIS 78 HA -0.03 0.08 0.51 -0.75 4.63 4.43 1dskA14 HIS 78 HB2 -0.03 -0.03 0.10 -0.04 3.26 3.26 1dskA14 HIS 78 HB3 -0.05 0.10 0.18 -0.04 3.20 3.40 1dskA14 HIS 78 HD2 -0.08 0.16 0.09 -0.04 6.97 7.10 1dskA14 HIS 78 HE1 -0.03 -0.01 -0.10 -0.04 7.75 7.57 1dskA14 SER 79 H -0.33 0.00 -0.23 -0.55 8.46 7.36 1dskA14 SER 79 HA -0.26 0.13 0.28 -0.75 4.49 3.88 1dskA14 SER 79 HB2 -0.58 0.18 -0.10 -0.04 3.95 3.40 1dskA14 SER 79 HB3 -0.86 -0.07 -0.11 -0.04 3.93 2.85 1dskA14 ARG 80 H -0.14 0.38 -0.01 -0.55 8.46 8.13 1dskA14 ARG 80 HA -0.09 0.10 0.57 -0.75 4.34 4.15 1dskA14 ARG 80 HB2 -0.06 0.09 0.07 -0.04 1.90 1.96 1dskA14 ARG 80 HB3 -0.07 0.11 -0.09 -0.04 1.80 1.72 1dskA14 ARG 80 HG2 -0.03 0.04 0.07 -0.04 1.67 1.71 1dskA14 ARG 80 HG3 -0.03 -0.11 0.17 -0.04 1.67 1.66 1dskA14 ARG 80 HD2 -0.07 -0.18 0.07 -0.04 3.22 3.00 1dskA14 ARG 80 HD3 -0.03 0.10 0.08 -0.04 3.22 3.33 1dskA14 ILE 81 H -0.06 0.14 -0.04 -0.55 8.25 7.75 1dskA14 ILE 81 HA -0.01 0.18 0.25 -0.75 4.18 3.85 1dskA14 ILE 81 HB -0.12 -0.02 -0.05 -0.04 1.89 1.66 1dskA14 ILE 81 HG12 0.24 -0.06 -0.08 -0.04 1.49 1.56 1dskA14 ILE 81 HG13 0.02 0.03 -0.04 -0.04 1.21 1.18 1dskA14 ILE 81 HG23 -0.04 0.00 -0.04 -0.04 0.93 0.81 1dskA14 ILE 81 HD13 0.18 0.02 -0.07 -0.04 0.88 0.98 1dskA14 GLY 82 H -0.10 0.00 -0.85 -0.55 8.43 6.93 1dskA14 GLY 82 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 1dskA14 GLY 82 HA3 0.02 0.04 0.27 -0.51 4.01 3.84 1dskA14 VAL 83 H -0.02 0.52 -0.39 -0.55 8.24 7.80 1dskA14 VAL 83 HA 0.01 0.02 0.41 -0.75 4.13 3.81 1dskA14 VAL 83 HB -0.02 0.20 0.10 -0.04 2.12 2.36 1dskA14 VAL 83 HG13 -0.01 -0.01 0.08 -0.04 0.97 0.99 1dskA14 VAL 83 HG23 -0.01 -0.04 0.04 -0.04 0.95 0.91 1dskA14 THR 84 H 0.01 0.44 -0.86 -0.55 8.28 7.32 1dskA14 THR 84 HA 0.01 0.02 0.33 -0.75 4.39 3.99 1dskA14 THR 84 HB 0.02 -0.06 0.00 -0.04 4.32 4.24 1dskA14 THR 84 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 1dskA14 ARG 85 H 0.02 0.12 -0.53 -0.55 8.46 7.51 1dskA14 ARG 85 HA 0.02 -0.07 0.28 -0.75 4.34 3.81 1dskA14 ARG 85 HB2 0.01 -0.04 -0.00 -0.04 1.90 1.82 1dskA14 ARG 85 HB3 0.01 0.09 -0.03 -0.04 1.80 1.82 1dskA14 ARG 85 HG2 0.01 0.09 -0.09 -0.04 1.67 1.64 1dskA14 ARG 85 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.57 1dskA14 ARG 85 HD2 0.01 -0.03 0.01 -0.04 3.22 3.16 1dskA14 ARG 85 HD3 0.00 0.00 0.01 -0.04 3.22 3.20 1dskA14 GLN 86 H 0.02 -0.03 -0.11 -0.55 8.47 7.81 1dskA14 GLN 86 HA 0.01 0.16 0.19 -0.75 4.36 3.96 1dskA14 GLN 86 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 1dskA14 GLN 86 HB3 0.01 0.00 0.03 -0.04 2.02 2.03 1dskA14 GLN 86 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 1dskA14 GLN 86 HG3 0.01 0.02 0.00 -0.04 2.39 2.38 1dskA14 GLN 86 HE21 0.02 -0.01 0.00 -0.04 6.97 6.95 1dskA14 GLN 86 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66