============================================================================= 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 -11.572 6.470 -1.479 -99.200 -91.000 HIS 13 0.900 -8.188 9.246 -10.676 -99.200 -91.000 PHE 14 1.000 -12.403 0.508 -7.405 -99.200 -91.000 HIS 20 0.900 -19.870 1.282 -13.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA11 ALA 59 HA -0.01 0.02 0.13 -0.75 4.34 3.73 1dskA11 ALA 59 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 1dskA11 ILE 60 H -0.01 0.35 0.12 -0.55 8.25 8.16 1dskA11 ILE 60 HA -0.01 0.01 0.46 -0.75 4.18 3.90 1dskA11 ILE 60 HB -0.00 0.08 0.17 -0.04 1.89 2.10 1dskA11 ILE 60 HG12 -0.00 0.03 -0.08 -0.04 1.49 1.39 1dskA11 ILE 60 HG13 -0.00 -0.10 0.08 -0.04 1.21 1.15 1dskA11 ILE 60 HG23 -0.01 0.03 0.06 -0.04 0.93 0.98 1dskA11 ILE 60 HD13 -0.00 0.02 0.03 -0.04 0.88 0.89 1dskA11 ILE 61 H -0.01 0.15 -0.27 -0.55 8.25 7.57 1dskA11 ILE 61 HA -0.01 0.09 0.36 -0.75 4.18 3.86 1dskA11 ILE 61 HB -0.02 0.06 0.12 -0.04 1.89 2.01 1dskA11 ILE 61 HG12 -0.01 0.06 -0.02 -0.04 1.49 1.48 1dskA11 ILE 61 HG13 -0.01 -0.05 -0.01 -0.04 1.21 1.10 1dskA11 ILE 61 HG23 -0.01 0.01 0.01 -0.04 0.93 0.90 1dskA11 ILE 61 HD13 -0.01 0.02 -0.25 -0.04 0.88 0.59 1dskA11 ARG 62 H -0.01 0.34 -0.78 -0.55 8.46 7.46 1dskA11 ARG 62 HA -0.02 0.14 0.78 -0.75 4.34 4.49 1dskA11 ARG 62 HB2 -0.02 0.08 0.07 -0.04 1.90 1.99 1dskA11 ARG 62 HB3 -0.03 -0.00 -0.04 -0.04 1.80 1.69 1dskA11 ARG 62 HG2 -0.02 0.05 -0.01 -0.04 1.67 1.64 1dskA11 ARG 62 HG3 -0.02 -0.06 -0.28 -0.04 1.67 1.27 1dskA11 ARG 62 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1dskA11 ARG 62 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 1dskA11 ILE 63 H -0.01 0.57 0.20 -0.55 8.25 8.46 1dskA11 ILE 63 HA -0.02 0.10 0.41 -0.75 4.18 3.91 1dskA11 ILE 63 HB -0.01 -0.02 0.17 -0.04 1.89 1.99 1dskA11 ILE 63 HG12 -0.02 0.00 0.01 -0.04 1.49 1.44 1dskA11 ILE 63 HG13 -0.01 0.14 0.00 -0.04 1.21 1.30 1dskA11 ILE 63 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.81 1dskA11 ILE 63 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.80 1dskA11 LEU 64 H -0.01 0.51 0.12 -0.55 8.37 8.45 1dskA11 LEU 64 HA -0.00 0.09 0.46 -0.75 4.35 4.14 1dskA11 LEU 64 HB2 -0.00 0.05 0.03 -0.04 1.64 1.68 1dskA11 LEU 64 HB3 0.00 -0.01 0.08 -0.04 1.64 1.67 1dskA11 LEU 64 HG -0.00 0.08 0.20 -0.04 1.64 1.88 1dskA11 LEU 64 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 1dskA11 LEU 64 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 1dskA11 GLN 65 H -0.01 0.13 -0.70 -0.55 8.47 7.35 1dskA11 GLN 65 HA 0.01 -0.05 0.34 -0.75 4.36 3.91 1dskA11 GLN 65 HB2 -0.01 0.13 -0.02 -0.04 2.15 2.21 1dskA11 GLN 65 HB3 0.01 -0.01 0.03 -0.04 2.02 2.00 1dskA11 GLN 65 HG2 -0.03 0.29 0.03 -0.04 2.40 2.65 1dskA11 GLN 65 HG3 -0.03 -0.06 -0.02 -0.04 2.39 2.24 1dskA11 GLN 65 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.81 1dskA11 GLN 65 HE22 -0.02 0.03 -0.09 -0.04 7.69 7.56 1dskA11 GLN 66 H -0.01 0.53 -0.53 -0.55 8.47 7.92 1dskA11 GLN 66 HA -0.01 0.08 0.58 -0.75 4.36 4.25 1dskA11 GLN 66 HB2 -0.02 0.23 0.19 -0.04 2.15 2.51 1dskA11 GLN 66 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.95 1dskA11 GLN 66 HG2 -0.09 -0.03 0.05 -0.04 2.40 2.29 1dskA11 GLN 66 HG3 -0.05 0.12 0.06 -0.04 2.39 2.48 1dskA11 GLN 66 HE21 -0.02 0.06 0.09 -0.04 6.97 7.05 1dskA11 GLN 66 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.61 1dskA11 LEU 67 H -0.01 0.39 -0.29 -0.55 8.37 7.92 1dskA11 LEU 67 HA -0.05 0.13 0.68 -0.75 4.35 4.34 1dskA11 LEU 67 HB2 -0.04 0.14 0.23 -0.04 1.64 1.93 1dskA11 LEU 67 HB3 -0.09 -0.03 0.05 -0.04 1.64 1.53 1dskA11 LEU 67 HG -0.01 0.01 -0.04 -0.04 1.64 1.56 1dskA11 LEU 67 HD13 -0.01 -0.03 0.08 -0.04 0.93 0.93 1dskA11 LEU 67 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 1dskA11 LEU 68 H -0.03 0.60 0.17 -0.55 8.37 8.57 1dskA11 LEU 68 HA -0.11 0.01 0.41 -0.75 4.35 3.91 1dskA11 LEU 68 HB2 0.01 0.06 -0.01 -0.04 1.64 1.65 1dskA11 LEU 68 HB3 0.03 -0.01 0.04 -0.04 1.64 1.66 1dskA11 LEU 68 HG -0.00 0.18 -0.20 -0.04 1.64 1.57 1dskA11 LEU 68 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 1dskA11 LEU 68 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1dskA11 PHE 69 H 0.12 0.47 -0.58 -0.55 8.34 7.79 1dskA11 PHE 69 HA 0.05 -0.01 0.35 -0.75 4.62 4.25 1dskA11 PHE 69 HB2 -0.01 0.14 0.15 -0.04 3.15 3.38 1dskA11 PHE 69 HB3 -0.02 0.18 0.05 -0.04 3.06 3.23 1dskA11 PHE 69 HD2 0.02 0.02 -0.05 -0.04 7.28 7.23 1dskA11 PHE 69 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.35 1dskA11 PHE 69 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 1dskA11 ILE 70 H 0.05 0.36 -0.45 -0.55 8.25 7.67 1dskA11 ILE 70 HA -0.06 0.03 0.42 -0.75 4.18 3.81 1dskA11 ILE 70 HB -0.16 0.18 0.21 -0.04 1.89 2.07 1dskA11 ILE 70 HG12 0.21 -0.05 0.03 -0.04 1.49 1.64 1dskA11 ILE 70 HG13 0.11 0.23 0.19 -0.04 1.21 1.70 1dskA11 ILE 70 HG23 0.10 -0.02 -0.05 -0.04 0.93 0.92 1dskA11 ILE 70 HD13 0.07 -0.01 0.06 -0.04 0.88 0.96 1dskA11 HIS 71 H -0.20 0.37 -0.06 -0.55 8.41 7.97 1dskA11 HIS 71 HA -0.00 0.04 0.46 -0.75 4.63 4.38 1dskA11 HIS 71 HB2 0.06 0.05 0.10 -0.04 3.26 3.43 1dskA11 HIS 71 HB3 0.02 -0.01 0.07 -0.04 3.20 3.24 1dskA11 HIS 71 HD2 0.02 -0.03 -0.16 -0.04 6.97 6.75 1dskA11 HIS 71 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 1dskA11 PHE 72 H 0.14 0.65 -0.23 -0.55 8.34 8.35 1dskA11 PHE 72 HA -0.01 0.04 0.56 -0.75 4.62 4.46 1dskA11 PHE 72 HB2 -0.01 -0.02 0.03 -0.04 3.15 3.10 1dskA11 PHE 72 HB3 -0.09 0.10 0.05 -0.04 3.06 3.08 1dskA11 PHE 72 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.13 1dskA11 PHE 72 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.32 1dskA11 PHE 72 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1dskA11 ARG 73 H -0.10 0.46 -0.16 -0.55 8.46 8.11 1dskA11 ARG 73 HA -0.21 0.03 0.42 -0.75 4.34 3.83 1dskA11 ARG 73 HB2 -0.81 0.13 0.16 -0.04 1.90 1.34 1dskA11 ARG 73 HB3 -0.26 -0.02 0.25 -0.04 1.80 1.73 1dskA11 ARG 73 HG2 -0.22 -0.03 0.00 -0.04 1.67 1.38 1dskA11 ARG 73 HG3 -0.25 -0.03 -0.01 -0.04 1.67 1.34 1dskA11 ARG 73 HD2 -0.05 -0.03 -0.09 -0.04 3.22 3.01 1dskA11 ARG 73 HD3 -0.09 0.03 -0.35 -0.04 3.22 2.78 1dskA11 ILE 74 H -0.07 0.69 0.06 -0.55 8.25 8.39 1dskA11 ILE 74 HA -0.04 0.02 0.36 -0.75 4.18 3.76 1dskA11 ILE 74 HB 0.02 0.02 0.15 -0.04 1.89 2.04 1dskA11 ILE 74 HG12 -0.00 -0.04 0.05 -0.04 1.49 1.46 1dskA11 ILE 74 HG13 -0.00 0.12 0.17 -0.04 1.21 1.46 1dskA11 ILE 74 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.79 1dskA11 ILE 74 HD13 0.05 -0.03 -0.02 -0.04 0.88 0.85 1dskA11 GLY 75 H -0.05 0.37 -0.41 -0.55 8.43 7.79 1dskA11 GLY 75 HA2 -0.06 -0.03 0.39 -0.51 4.01 3.80 1dskA11 GLY 75 HA3 -0.11 0.11 0.37 -0.51 4.01 3.87 1dskA11 CYS 76 H -0.29 0.75 -0.17 -0.55 8.50 8.25 1dskA11 CYS 76 HA 0.02 -0.07 0.38 -0.75 4.58 4.16 1dskA11 CYS 76 HB2 -0.32 0.22 0.18 -0.04 2.97 3.01 1dskA11 CYS 76 HB3 -0.20 -0.13 0.14 -0.04 2.97 2.73 1dskA11 ARG 77 H -0.04 0.48 -0.98 -0.55 8.46 7.37 1dskA11 ARG 77 HA -0.07 0.02 0.62 -0.75 4.34 4.16 1dskA11 ARG 77 HB2 -0.05 0.07 0.11 -0.04 1.90 1.99 1dskA11 ARG 77 HB3 -0.02 0.09 0.08 -0.04 1.80 1.91 1dskA11 ARG 77 HG2 -0.04 -0.02 0.03 -0.04 1.67 1.60 1dskA11 ARG 77 HG3 -0.04 -0.03 0.09 -0.04 1.67 1.64 1dskA11 ARG 77 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.14 1dskA11 ARG 77 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.16 1dskA11 HIS 78 H 0.13 0.57 0.01 -0.55 8.41 8.57 1dskA11 HIS 78 HA -0.04 0.02 0.37 -0.75 4.63 4.22 1dskA11 HIS 78 HB2 -0.04 -0.05 0.09 -0.04 3.26 3.23 1dskA11 HIS 78 HB3 -0.06 0.19 0.23 -0.04 3.20 3.52 1dskA11 HIS 78 HD2 -0.04 -0.00 -0.16 -0.04 6.97 6.73 1dskA11 HIS 78 HE1 -0.08 -0.04 -0.05 -0.04 7.75 7.53 1dskA11 SER 79 H -0.73 0.04 -0.62 -0.55 8.46 6.60 1dskA11 SER 79 HA -0.24 0.18 0.39 -0.75 4.49 4.06 1dskA11 SER 79 HB2 -0.28 0.18 -0.15 -0.04 3.95 3.65 1dskA11 SER 79 HB3 -0.71 -0.10 -0.14 -0.04 3.93 2.94 1dskA11 ARG 80 H -0.24 0.22 0.00 -0.55 8.46 7.89 1dskA11 ARG 80 HA -0.10 0.23 0.44 -0.75 4.34 4.15 1dskA11 ARG 80 HB2 -0.08 0.03 0.08 -0.04 1.90 1.88 1dskA11 ARG 80 HB3 -0.08 0.07 -0.09 -0.04 1.80 1.66 1dskA11 ARG 80 HG2 -0.04 0.02 0.13 -0.04 1.67 1.74 1dskA11 ARG 80 HG3 -0.04 -0.01 0.10 -0.04 1.67 1.67 1dskA11 ARG 80 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 1dskA11 ARG 80 HD3 -0.03 -0.00 0.03 -0.04 3.22 3.18 1dskA11 ILE 81 H -0.17 0.05 -0.46 -0.55 8.25 7.13 1dskA11 ILE 81 HA 0.02 -0.03 0.24 -0.75 4.18 3.65 1dskA11 ILE 81 HB -0.01 0.10 -0.39 -0.04 1.89 1.55 1dskA11 ILE 81 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 1dskA11 ILE 81 HG13 0.05 -0.02 0.05 -0.04 1.21 1.25 1dskA11 ILE 81 HG23 0.03 -0.01 0.11 -0.04 0.93 1.02 1dskA11 ILE 81 HD13 0.01 0.02 0.04 -0.04 0.88 0.90 1dskA11 GLY 82 H -0.09 0.56 -0.78 -0.55 8.43 7.58 1dskA11 GLY 82 HA2 -0.02 0.31 0.41 -0.51 4.01 4.20 1dskA11 GLY 82 HA3 -0.04 0.03 0.35 -0.51 4.01 3.84 1dskA11 VAL 83 H -0.01 0.43 -0.81 -0.55 8.24 7.30 1dskA11 VAL 83 HA -0.00 0.08 0.43 -0.75 4.13 3.88 1dskA11 VAL 83 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 1dskA11 VAL 83 HG13 0.01 -0.01 -0.00 -0.04 0.97 0.93 1dskA11 VAL 83 HG23 0.03 -0.02 -0.10 -0.04 0.95 0.82 1dskA11 THR 84 H 0.00 0.13 -0.16 -0.55 8.28 7.71 1dskA11 THR 84 HA 0.00 0.16 0.70 -0.75 4.39 4.50 1dskA11 THR 84 HB 0.01 -0.02 -0.01 -0.04 4.32 4.26 1dskA11 THR 84 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.99 1dskA11 ARG 85 H 0.01 0.04 0.15 -0.55 8.46 8.11 1dskA11 ARG 85 HA 0.00 0.05 0.47 -0.75 4.34 4.11 1dskA11 ARG 85 HB2 0.01 -0.01 0.13 -0.04 1.90 1.98 1dskA11 ARG 85 HB3 0.01 0.09 0.06 -0.04 1.80 1.91 1dskA11 ARG 85 HG2 0.00 -0.05 -0.05 -0.04 1.67 1.53 1dskA11 ARG 85 HG3 0.01 -0.02 0.08 -0.04 1.67 1.70 1dskA11 ARG 85 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1dskA11 ARG 85 HD3 0.01 0.05 -0.02 -0.04 3.22 3.22 1dskA11 GLN 86 H -0.00 0.06 0.08 -0.55 8.47 8.06 1dskA11 GLN 86 HA -0.01 0.28 0.57 -0.75 4.36 4.45 1dskA11 GLN 86 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.17 1dskA11 GLN 86 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 1dskA11 GLN 86 HG2 -0.01 0.10 -0.09 -0.04 2.40 2.36 1dskA11 GLN 86 HG3 -0.00 0.01 -0.06 -0.04 2.39 2.30 1dskA11 GLN 86 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.95 1dskA11 GLN 86 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.61