============================================================================= 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 -11.392 5.980 -1.496 -99.200 -91.000 HIS 13 0.900 -8.216 8.546 -10.941 -99.200 -91.000 PHE 14 1.000 -9.956 0.990 -9.156 -99.200 -91.000 HIS 20 0.900 -19.698 1.611 -12.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA12 ALA 59 HA -0.01 0.06 0.18 -0.75 4.34 3.82 1dskA12 ALA 59 HB3 -0.01 0.00 0.08 -0.04 1.41 1.43 1dskA12 ILE 60 H -0.01 0.21 0.13 -0.55 8.25 8.03 1dskA12 ILE 60 HA -0.02 0.03 0.45 -0.75 4.18 3.89 1dskA12 ILE 60 HB -0.01 0.05 0.16 -0.04 1.89 2.05 1dskA12 ILE 60 HG12 -0.01 0.06 0.02 -0.04 1.49 1.52 1dskA12 ILE 60 HG13 -0.01 -0.02 -0.04 -0.04 1.21 1.10 1dskA12 ILE 60 HG23 -0.01 0.03 0.01 -0.04 0.93 0.91 1dskA12 ILE 60 HD13 -0.01 0.00 0.06 -0.04 0.88 0.90 1dskA12 ILE 61 H -0.02 0.11 -0.38 -0.55 8.25 7.41 1dskA12 ILE 61 HA -0.02 0.09 0.38 -0.75 4.18 3.87 1dskA12 ILE 61 HB -0.02 0.06 0.02 -0.04 1.89 1.91 1dskA12 ILE 61 HG12 -0.02 0.04 -0.11 -0.04 1.49 1.37 1dskA12 ILE 61 HG13 -0.01 0.06 -0.03 -0.04 1.21 1.18 1dskA12 ILE 61 HG23 -0.01 0.01 0.02 -0.04 0.93 0.91 1dskA12 ILE 61 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 1dskA12 ARG 62 H -0.03 0.50 -0.49 -0.55 8.46 7.89 1dskA12 ARG 62 HA -0.04 0.15 0.90 -0.75 4.34 4.60 1dskA12 ARG 62 HB2 -0.03 0.20 0.11 -0.04 1.90 2.14 1dskA12 ARG 62 HB3 -0.05 -0.02 -0.04 -0.04 1.80 1.65 1dskA12 ARG 62 HG2 -0.04 0.03 -0.05 -0.04 1.67 1.58 1dskA12 ARG 62 HG3 -0.03 -0.05 -0.18 -0.04 1.67 1.37 1dskA12 ARG 62 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.10 1dskA12 ARG 62 HD3 -0.03 0.04 -0.02 -0.04 3.22 3.17 1dskA12 ILE 63 H -0.03 0.59 0.17 -0.55 8.25 8.44 1dskA12 ILE 63 HA -0.03 0.07 0.33 -0.75 4.18 3.79 1dskA12 ILE 63 HB -0.02 -0.06 0.13 -0.04 1.89 1.90 1dskA12 ILE 63 HG12 -0.03 -0.01 0.02 -0.04 1.49 1.44 1dskA12 ILE 63 HG13 -0.02 0.19 -0.08 -0.04 1.21 1.27 1dskA12 ILE 63 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.78 1dskA12 ILE 63 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1dskA12 LEU 64 H -0.03 0.45 -0.08 -0.55 8.37 8.16 1dskA12 LEU 64 HA -0.02 0.12 0.58 -0.75 4.35 4.28 1dskA12 LEU 64 HB2 -0.03 0.06 0.03 -0.04 1.64 1.66 1dskA12 LEU 64 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.64 1dskA12 LEU 64 HG -0.02 0.07 0.15 -0.04 1.64 1.80 1dskA12 LEU 64 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1dskA12 LEU 64 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1dskA12 GLN 65 H -0.04 0.15 -0.47 -0.55 8.47 7.57 1dskA12 GLN 65 HA -0.08 -0.05 0.36 -0.75 4.36 3.84 1dskA12 GLN 65 HB2 -0.05 0.11 0.10 -0.04 2.15 2.27 1dskA12 GLN 65 HB3 -0.05 -0.04 0.08 -0.04 2.02 1.97 1dskA12 GLN 65 HG2 -0.06 0.21 0.13 -0.04 2.40 2.65 1dskA12 GLN 65 HG3 -0.11 -0.08 0.04 -0.04 2.39 2.19 1dskA12 GLN 65 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.83 1dskA12 GLN 65 HE22 -0.07 0.01 -0.05 -0.04 7.69 7.54 1dskA12 GLN 66 H -0.04 0.39 -0.62 -0.55 8.47 7.66 1dskA12 GLN 66 HA -0.05 0.07 0.52 -0.75 4.36 4.15 1dskA12 GLN 66 HB2 -0.04 0.16 0.09 -0.04 2.15 2.32 1dskA12 GLN 66 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.94 1dskA12 GLN 66 HG2 -0.11 -0.05 -0.00 -0.04 2.40 2.20 1dskA12 GLN 66 HG3 -0.06 0.30 -0.02 -0.04 2.39 2.56 1dskA12 GLN 66 HE21 -0.05 -0.02 -0.03 -0.04 6.97 6.82 1dskA12 GLN 66 HE22 -0.08 -0.01 -0.05 -0.04 7.69 7.51 1dskA12 LEU 67 H -0.04 0.43 -0.27 -0.55 8.37 7.94 1dskA12 LEU 67 HA -0.05 0.13 0.66 -0.75 4.35 4.33 1dskA12 LEU 67 HB2 -0.07 0.14 0.24 -0.04 1.64 1.91 1dskA12 LEU 67 HB3 -0.12 -0.03 0.06 -0.04 1.64 1.51 1dskA12 LEU 67 HG -0.03 -0.00 -0.01 -0.04 1.64 1.56 1dskA12 LEU 67 HD13 -0.03 -0.05 0.12 -0.04 0.93 0.93 1dskA12 LEU 67 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 1dskA12 LEU 68 H -0.09 0.48 0.11 -0.55 8.37 8.32 1dskA12 LEU 68 HA -0.21 0.01 0.38 -0.75 4.35 3.78 1dskA12 LEU 68 HB2 -0.18 0.08 0.05 -0.04 1.64 1.55 1dskA12 LEU 68 HB3 -0.22 -0.00 0.05 -0.04 1.64 1.43 1dskA12 LEU 68 HG -0.08 0.19 -0.12 -0.04 1.64 1.59 1dskA12 LEU 68 HD13 -0.08 0.00 -0.07 -0.04 0.93 0.75 1dskA12 LEU 68 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1dskA12 PHE 69 H 0.04 0.47 -0.64 -0.55 8.34 7.66 1dskA12 PHE 69 HA -0.07 -0.01 0.36 -0.75 4.62 4.14 1dskA12 PHE 69 HB2 -0.07 0.14 0.16 -0.04 3.15 3.34 1dskA12 PHE 69 HB3 -0.06 0.22 0.06 -0.04 3.06 3.24 1dskA12 PHE 69 HD2 -0.02 0.03 -0.04 -0.04 7.28 7.20 1dskA12 PHE 69 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1dskA12 PHE 69 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 1dskA12 ILE 70 H 0.06 0.44 -0.38 -0.55 8.25 7.83 1dskA12 ILE 70 HA -0.02 0.02 0.43 -0.75 4.18 3.86 1dskA12 ILE 70 HB -0.05 0.20 0.20 -0.04 1.89 2.20 1dskA12 ILE 70 HG12 0.20 -0.06 0.05 -0.04 1.49 1.64 1dskA12 ILE 70 HG13 0.11 0.24 0.21 -0.04 1.21 1.73 1dskA12 ILE 70 HG23 0.12 -0.02 -0.05 -0.04 0.93 0.94 1dskA12 ILE 70 HD13 0.07 -0.02 0.06 -0.04 0.88 0.95 1dskA12 HIS 71 H -0.05 0.35 -0.15 -0.55 8.41 8.02 1dskA12 HIS 71 HA 0.05 0.04 0.48 -0.75 4.63 4.45 1dskA12 HIS 71 HB2 0.23 0.09 0.15 -0.04 3.26 3.69 1dskA12 HIS 71 HB3 0.13 -0.01 0.06 -0.04 3.20 3.34 1dskA12 HIS 71 HD2 0.05 -0.04 -0.18 -0.04 6.97 6.75 1dskA12 HIS 71 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.70 1dskA12 PHE 72 H 0.28 0.60 -0.14 -0.55 8.34 8.52 1dskA12 PHE 72 HA 0.00 0.07 0.63 -0.75 4.62 4.57 1dskA12 PHE 72 HB2 -0.08 0.10 0.10 -0.04 3.15 3.23 1dskA12 PHE 72 HB3 -0.06 -0.03 -0.01 -0.04 3.06 2.92 1dskA12 PHE 72 HD2 0.03 -0.03 -0.06 -0.04 7.28 7.18 1dskA12 PHE 72 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1dskA12 PHE 72 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.26 1dskA12 ARG 73 H -0.09 0.56 -0.07 -0.55 8.46 8.30 1dskA12 ARG 73 HA -0.17 0.03 0.43 -0.75 4.34 3.88 1dskA12 ARG 73 HB2 -0.86 0.08 0.13 -0.04 1.90 1.20 1dskA12 ARG 73 HB3 -0.25 -0.02 0.18 -0.04 1.80 1.66 1dskA12 ARG 73 HG2 -0.11 0.00 -0.20 -0.04 1.67 1.32 1dskA12 ARG 73 HG3 -0.21 -0.03 0.04 -0.04 1.67 1.43 1dskA12 ARG 73 HD2 -0.30 -0.01 -0.02 -0.04 3.22 2.85 1dskA12 ARG 73 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 1dskA12 ILE 74 H -0.02 0.69 -0.01 -0.55 8.25 8.36 1dskA12 ILE 74 HA -0.02 0.05 0.48 -0.75 4.18 3.94 1dskA12 ILE 74 HB 0.05 0.06 0.18 -0.04 1.89 2.15 1dskA12 ILE 74 HG12 0.01 -0.03 0.04 -0.04 1.49 1.46 1dskA12 ILE 74 HG13 0.02 0.06 0.13 -0.04 1.21 1.38 1dskA12 ILE 74 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.78 1dskA12 ILE 74 HD13 0.06 -0.02 -0.01 -0.04 0.88 0.87 1dskA12 GLY 75 H 0.03 0.34 -0.28 -0.55 8.43 7.97 1dskA12 GLY 75 HA2 0.03 -0.02 0.38 -0.51 4.01 3.88 1dskA12 GLY 75 HA3 -0.01 0.17 0.41 -0.51 4.01 4.07 1dskA12 CYS 76 H -0.04 0.75 -0.20 -0.55 8.50 8.47 1dskA12 CYS 76 HA -0.29 -0.08 0.41 -0.75 4.58 3.86 1dskA12 CYS 76 HB2 -0.09 0.21 0.14 -0.04 2.97 3.20 1dskA12 CYS 76 HB3 -0.14 -0.18 0.21 -0.04 2.97 2.82 1dskA12 ARG 77 H -0.11 0.54 -1.03 -0.55 8.46 7.31 1dskA12 ARG 77 HA -0.14 0.02 0.57 -0.75 4.34 4.04 1dskA12 ARG 77 HB2 -0.06 0.12 0.19 -0.04 1.90 2.12 1dskA12 ARG 77 HB3 -0.04 0.05 0.06 -0.04 1.80 1.83 1dskA12 ARG 77 HG2 -0.04 -0.03 0.09 -0.04 1.67 1.65 1dskA12 ARG 77 HG3 -0.05 -0.04 0.09 -0.04 1.67 1.63 1dskA12 ARG 77 HD2 -0.02 0.00 0.03 -0.04 3.22 3.19 1dskA12 ARG 77 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1dskA12 HIS 78 H -0.16 0.50 -0.09 -0.55 8.41 8.11 1dskA12 HIS 78 HA -0.02 0.03 0.37 -0.75 4.63 4.26 1dskA12 HIS 78 HB2 -0.03 -0.02 0.04 -0.04 3.26 3.21 1dskA12 HIS 78 HB3 -0.04 0.11 0.18 -0.04 3.20 3.41 1dskA12 HIS 78 HD2 -0.03 0.08 -0.35 -0.04 6.97 6.63 1dskA12 HIS 78 HE1 -0.07 -0.07 -0.11 -0.04 7.75 7.45 1dskA12 SER 79 H -0.62 -0.05 -0.52 -0.55 8.46 6.72 1dskA12 SER 79 HA -0.05 0.12 0.21 -0.75 4.49 4.01 1dskA12 SER 79 HB2 0.22 -0.03 -0.37 -0.04 3.95 3.72 1dskA12 SER 79 HB3 0.07 -0.07 0.14 -0.04 3.93 4.03 1dskA12 ARG 80 H -0.40 0.36 0.13 -0.55 8.46 7.99 1dskA12 ARG 80 HA -0.22 0.03 0.47 -0.75 4.34 3.86 1dskA12 ARG 80 HB2 -0.11 0.10 0.13 -0.04 1.90 1.98 1dskA12 ARG 80 HB3 -0.07 0.03 -0.01 -0.04 1.80 1.72 1dskA12 ARG 80 HG2 -0.03 -0.02 0.15 -0.04 1.67 1.72 1dskA12 ARG 80 HG3 -0.06 -0.05 0.12 -0.04 1.67 1.64 1dskA12 ARG 80 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.16 1dskA12 ARG 80 HD3 -0.05 0.04 0.03 -0.04 3.22 3.21 1dskA12 ILE 81 H 0.05 0.06 -0.42 -0.55 8.25 7.38 1dskA12 ILE 81 HA 0.04 0.20 0.43 -0.75 4.18 4.10 1dskA12 ILE 81 HB 0.22 -0.18 -0.06 -0.04 1.89 1.82 1dskA12 ILE 81 HG12 0.32 -0.08 -0.22 -0.04 1.49 1.47 1dskA12 ILE 81 HG13 0.10 0.08 -0.07 -0.04 1.21 1.28 1dskA12 ILE 81 HG23 0.03 -0.02 0.03 -0.04 0.93 0.94 1dskA12 ILE 81 HD13 0.06 0.05 -0.01 -0.04 0.88 0.94 1dskA12 GLY 82 H 0.02 0.01 -0.80 -0.55 8.43 7.11 1dskA12 GLY 82 HA2 0.01 0.06 0.31 -0.51 4.01 3.87 1dskA12 GLY 82 HA3 0.02 0.19 0.45 -0.51 4.01 4.15 1dskA12 VAL 83 H 0.03 0.67 -0.57 -0.55 8.24 7.81 1dskA12 VAL 83 HA 0.01 0.10 0.27 -0.75 4.13 3.76 1dskA12 VAL 83 HB 0.01 -0.15 -0.13 -0.04 2.12 1.81 1dskA12 VAL 83 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 1dskA12 VAL 83 HG23 0.01 0.11 0.06 -0.04 0.95 1.09 1dskA12 THR 84 H 0.03 -0.00 -1.02 -0.55 8.28 6.74 1dskA12 THR 84 HA -0.05 0.02 0.31 -0.75 4.39 3.92 1dskA12 THR 84 HB 0.01 0.14 0.15 -0.04 4.32 4.59 1dskA12 THR 84 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.16 1dskA12 ARG 85 H -0.03 0.77 -0.32 -0.55 8.46 8.33 1dskA12 ARG 85 HA -0.09 0.18 0.66 -0.75 4.34 4.33 1dskA12 ARG 85 HB2 -0.02 0.00 0.04 -0.04 1.90 1.87 1dskA12 ARG 85 HB3 -0.02 0.04 0.06 -0.04 1.80 1.84 1dskA12 ARG 85 HG2 -0.04 0.01 0.15 -0.04 1.67 1.75 1dskA12 ARG 85 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 1dskA12 ARG 85 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1dskA12 ARG 85 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 1dskA12 GLN 86 H -0.07 -0.01 -0.83 -0.55 8.47 7.01 1dskA12 GLN 86 HA -0.13 0.19 0.25 -0.75 4.36 3.92 1dskA12 GLN 86 HB2 -0.05 0.11 -0.29 -0.04 2.15 1.89 1dskA12 GLN 86 HB3 -0.03 -0.07 -0.15 -0.04 2.02 1.73 1dskA12 GLN 86 HG2 -0.07 -0.01 -0.02 -0.04 2.40 2.25 1dskA12 GLN 86 HG3 -0.06 0.05 0.01 -0.04 2.39 2.34 1dskA12 GLN 86 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 1dskA12 GLN 86 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.63