============================================================================= 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 -11.675 7.025 -1.398 -99.200 -91.000 HIS 13 0.900 -7.927 8.218 -10.799 -99.200 -91.000 PHE 14 1.000 -10.453 1.455 -8.527 -99.200 -91.000 HIS 20 0.900 -20.004 1.452 -13.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA10 ALA 59 HA -0.01 0.02 0.09 -0.75 4.34 3.69 1dskA10 ALA 59 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1dskA10 ILE 60 H -0.01 0.33 0.11 -0.55 8.25 8.13 1dskA10 ILE 60 HA -0.01 0.02 0.50 -0.75 4.18 3.93 1dskA10 ILE 60 HB -0.00 -0.00 0.16 -0.04 1.89 2.01 1dskA10 ILE 60 HG12 -0.00 0.04 0.07 -0.04 1.49 1.56 1dskA10 ILE 60 HG13 -0.00 -0.00 0.09 -0.04 1.21 1.26 1dskA10 ILE 60 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 1dskA10 ILE 60 HD13 -0.00 0.02 0.09 -0.04 0.88 0.94 1dskA10 ILE 61 H -0.01 0.16 -0.19 -0.55 8.25 7.66 1dskA10 ILE 61 HA -0.01 0.09 0.40 -0.75 4.18 3.89 1dskA10 ILE 61 HB -0.01 0.06 0.17 -0.04 1.89 2.06 1dskA10 ILE 61 HG12 -0.01 -0.01 -0.08 -0.04 1.49 1.35 1dskA10 ILE 61 HG13 -0.01 0.07 0.01 -0.04 1.21 1.23 1dskA10 ILE 61 HG23 -0.01 0.01 0.02 -0.04 0.93 0.92 1dskA10 ILE 61 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.86 1dskA10 ARG 62 H -0.02 0.24 -1.06 -0.55 8.46 7.07 1dskA10 ARG 62 HA -0.03 0.09 0.63 -0.75 4.34 4.28 1dskA10 ARG 62 HB2 -0.02 -0.02 -0.10 -0.04 1.90 1.72 1dskA10 ARG 62 HB3 -0.03 0.00 -0.06 -0.04 1.80 1.67 1dskA10 ARG 62 HG2 -0.03 -0.02 0.06 -0.04 1.67 1.65 1dskA10 ARG 62 HG3 -0.02 0.12 -0.08 -0.04 1.67 1.65 1dskA10 ARG 62 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1dskA10 ARG 62 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.06 1dskA10 ILE 63 H -0.02 0.57 0.27 -0.55 8.25 8.52 1dskA10 ILE 63 HA -0.03 0.12 0.52 -0.75 4.18 4.04 1dskA10 ILE 63 HB -0.01 -0.01 0.23 -0.04 1.89 2.06 1dskA10 ILE 63 HG12 -0.02 -0.00 -0.02 -0.04 1.49 1.41 1dskA10 ILE 63 HG13 -0.02 0.14 -0.02 -0.04 1.21 1.27 1dskA10 ILE 63 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 1dskA10 ILE 63 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.81 1dskA10 LEU 64 H -0.02 0.44 0.20 -0.55 8.37 8.45 1dskA10 LEU 64 HA -0.01 0.07 0.44 -0.75 4.35 4.09 1dskA10 LEU 64 HB2 -0.01 0.04 0.04 -0.04 1.64 1.67 1dskA10 LEU 64 HB3 0.00 -0.01 0.08 -0.04 1.64 1.66 1dskA10 LEU 64 HG -0.00 0.09 0.21 -0.04 1.64 1.90 1dskA10 LEU 64 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 1dskA10 LEU 64 HD23 0.00 0.00 0.04 -0.04 0.89 0.89 1dskA10 GLN 65 H -0.03 0.12 -0.72 -0.55 8.47 7.30 1dskA10 GLN 65 HA -0.07 -0.02 0.28 -0.75 4.36 3.80 1dskA10 GLN 65 HB2 -0.04 0.27 -0.05 -0.04 2.15 2.29 1dskA10 GLN 65 HB3 -0.04 0.00 -0.00 -0.04 2.02 1.94 1dskA10 GLN 65 HG2 -0.04 0.30 -0.12 -0.04 2.40 2.49 1dskA10 GLN 65 HG3 -0.08 -0.02 -0.05 -0.04 2.39 2.20 1dskA10 GLN 65 HE21 -0.02 -0.01 -0.11 -0.04 6.97 6.79 1dskA10 GLN 65 HE22 -0.06 0.04 -0.11 -0.04 7.69 7.53 1dskA10 GLN 66 H -0.03 0.57 -0.58 -0.55 8.47 7.89 1dskA10 GLN 66 HA -0.02 0.07 0.48 -0.75 4.36 4.14 1dskA10 GLN 66 HB2 -0.03 0.16 0.17 -0.04 2.15 2.41 1dskA10 GLN 66 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 1dskA10 GLN 66 HG2 -0.09 -0.04 0.06 -0.04 2.40 2.29 1dskA10 GLN 66 HG3 -0.05 0.15 0.16 -0.04 2.39 2.61 1dskA10 GLN 66 HE21 -0.04 -0.00 0.06 -0.04 6.97 6.95 1dskA10 GLN 66 HE22 -0.04 -0.03 0.03 -0.04 7.69 7.61 1dskA10 LEU 67 H -0.04 0.48 -0.14 -0.55 8.37 8.12 1dskA10 LEU 67 HA -0.12 0.11 0.58 -0.75 4.35 4.16 1dskA10 LEU 67 HB2 -0.05 0.11 0.20 -0.04 1.64 1.86 1dskA10 LEU 67 HB3 -0.15 -0.02 0.05 -0.04 1.64 1.48 1dskA10 LEU 67 HG -0.03 0.00 0.00 -0.04 1.64 1.58 1dskA10 LEU 67 HD13 -0.01 -0.02 0.09 -0.04 0.93 0.95 1dskA10 LEU 67 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 1dskA10 LEU 68 H -0.07 0.48 0.03 -0.55 8.37 8.25 1dskA10 LEU 68 HA 0.03 0.02 0.40 -0.75 4.35 4.05 1dskA10 LEU 68 HB2 -0.22 0.10 0.02 -0.04 1.64 1.51 1dskA10 LEU 68 HB3 -0.35 -0.00 0.03 -0.04 1.64 1.27 1dskA10 LEU 68 HG -0.05 0.20 -0.13 -0.04 1.64 1.63 1dskA10 LEU 68 HD13 -0.08 -0.00 -0.09 -0.04 0.93 0.72 1dskA10 LEU 68 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.90 1dskA10 PHE 69 H 0.04 0.43 -0.58 -0.55 8.34 7.67 1dskA10 PHE 69 HA -0.06 -0.01 0.36 -0.75 4.62 4.16 1dskA10 PHE 69 HB2 -0.07 0.12 0.15 -0.04 3.15 3.31 1dskA10 PHE 69 HB3 -0.06 0.22 0.12 -0.04 3.06 3.30 1dskA10 PHE 69 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.15 1dskA10 PHE 69 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 1dskA10 PHE 69 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 1dskA10 ILE 70 H 0.04 0.33 -0.44 -0.55 8.25 7.63 1dskA10 ILE 70 HA 0.04 0.04 0.46 -0.75 4.18 3.96 1dskA10 ILE 70 HB -0.16 0.17 0.25 -0.04 1.89 2.11 1dskA10 ILE 70 HG12 0.21 -0.05 0.03 -0.04 1.49 1.64 1dskA10 ILE 70 HG13 0.07 0.29 0.22 -0.04 1.21 1.74 1dskA10 ILE 70 HG23 0.11 -0.02 -0.06 -0.04 0.93 0.92 1dskA10 ILE 70 HD13 0.06 -0.02 0.04 -0.04 0.88 0.92 1dskA10 HIS 71 H -0.14 0.56 -0.02 -0.55 8.41 8.27 1dskA10 HIS 71 HA 0.05 0.03 0.41 -0.75 4.63 4.37 1dskA10 HIS 71 HB2 0.30 0.05 0.13 -0.04 3.26 3.70 1dskA10 HIS 71 HB3 0.10 -0.03 0.07 -0.04 3.20 3.30 1dskA10 HIS 71 HD2 0.05 -0.04 -0.11 -0.04 6.97 6.83 1dskA10 HIS 71 HE1 0.05 -0.03 -0.04 -0.04 7.75 7.69 1dskA10 PHE 72 H 0.30 0.61 -0.33 -0.55 8.34 8.37 1dskA10 PHE 72 HA -0.00 0.01 0.70 -0.75 4.62 4.58 1dskA10 PHE 72 HB2 -0.11 0.13 0.09 -0.04 3.15 3.22 1dskA10 PHE 72 HB3 -0.08 -0.03 -0.02 -0.04 3.06 2.89 1dskA10 PHE 72 HD2 0.03 0.01 -0.04 -0.04 7.28 7.23 1dskA10 PHE 72 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.34 1dskA10 PHE 72 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 1dskA10 ARG 73 H -0.12 0.61 -0.01 -0.55 8.46 8.38 1dskA10 ARG 73 HA -0.17 0.01 0.38 -0.75 4.34 3.81 1dskA10 ARG 73 HB2 -0.82 0.03 0.16 -0.04 1.90 1.23 1dskA10 ARG 73 HB3 -0.20 0.00 0.22 -0.04 1.80 1.78 1dskA10 ARG 73 HG2 -0.06 0.00 -0.24 -0.04 1.67 1.33 1dskA10 ARG 73 HG3 -0.13 -0.03 0.04 -0.04 1.67 1.50 1dskA10 ARG 73 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 1dskA10 ARG 73 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 1dskA10 ILE 74 H -0.00 0.62 -0.13 -0.55 8.25 8.19 1dskA10 ILE 74 HA 0.00 0.08 0.55 -0.75 4.18 4.06 1dskA10 ILE 74 HB 0.06 0.06 0.11 -0.04 1.89 2.08 1dskA10 ILE 74 HG12 0.02 -0.02 -0.00 -0.04 1.49 1.44 1dskA10 ILE 74 HG13 0.03 0.07 0.10 -0.04 1.21 1.37 1dskA10 ILE 74 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 1dskA10 ILE 74 HD13 0.07 -0.03 -0.02 -0.04 0.88 0.86 1dskA10 GLY 75 H 0.02 0.26 -0.37 -0.55 8.43 7.79 1dskA10 GLY 75 HA2 -0.01 0.01 0.46 -0.51 4.01 3.96 1dskA10 GLY 75 HA3 -0.07 0.16 0.45 -0.51 4.01 4.05 1dskA10 CYS 76 H -0.02 0.59 0.08 -0.55 8.50 8.60 1dskA10 CYS 76 HA 0.11 -0.12 0.31 -0.75 4.58 4.13 1dskA10 CYS 76 HB2 -0.01 0.21 0.03 -0.04 2.97 3.16 1dskA10 CYS 76 HB3 -0.02 -0.14 0.10 -0.04 2.97 2.86 1dskA10 ARG 77 H 0.01 0.27 -1.46 -0.55 8.46 6.73 1dskA10 ARG 77 HA -0.05 0.02 0.49 -0.75 4.34 4.05 1dskA10 ARG 77 HB2 -0.01 0.21 0.09 -0.04 1.90 2.15 1dskA10 ARG 77 HB3 0.01 0.11 0.08 -0.04 1.80 1.95 1dskA10 ARG 77 HG2 -0.02 -0.05 0.08 -0.04 1.67 1.64 1dskA10 ARG 77 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 1dskA10 ARG 77 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.12 1dskA10 ARG 77 HD3 -0.02 -0.03 0.05 -0.04 3.22 3.18 1dskA10 HIS 78 H 0.10 0.64 0.00 -0.55 8.41 8.61 1dskA10 HIS 78 HA -0.02 0.05 0.39 -0.75 4.63 4.29 1dskA10 HIS 78 HB2 -0.03 -0.03 0.08 -0.04 3.26 3.25 1dskA10 HIS 78 HB3 -0.04 0.18 0.20 -0.04 3.20 3.49 1dskA10 HIS 78 HD2 -0.07 0.24 -0.14 -0.04 6.97 6.95 1dskA10 HIS 78 HE1 -0.03 -0.04 -0.15 -0.04 7.75 7.48 1dskA10 SER 79 H -0.91 0.05 -0.48 -0.55 8.46 6.58 1dskA10 SER 79 HA -0.22 0.14 0.25 -0.75 4.49 3.90 1dskA10 SER 79 HB2 -0.09 0.32 0.22 -0.04 3.95 4.35 1dskA10 SER 79 HB3 -0.22 -0.15 -0.09 -0.04 3.93 3.42 1dskA10 ARG 80 H -0.28 0.56 0.19 -0.55 8.46 8.38 1dskA10 ARG 80 HA -0.10 0.15 0.43 -0.75 4.34 4.07 1dskA10 ARG 80 HB2 -0.08 0.04 0.02 -0.04 1.90 1.84 1dskA10 ARG 80 HB3 -0.07 0.03 -0.04 -0.04 1.80 1.69 1dskA10 ARG 80 HG2 -0.02 -0.02 0.18 -0.04 1.67 1.77 1dskA10 ARG 80 HG3 -0.03 0.03 0.09 -0.04 1.67 1.71 1dskA10 ARG 80 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.19 1dskA10 ARG 80 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.19 1dskA10 ILE 81 H -0.32 0.02 -0.52 -0.55 8.25 6.88 1dskA10 ILE 81 HA 0.40 -0.01 0.20 -0.75 4.18 4.02 1dskA10 ILE 81 HB 0.04 0.20 -0.34 -0.04 1.89 1.75 1dskA10 ILE 81 HG12 0.08 -0.12 -0.12 -0.04 1.49 1.30 1dskA10 ILE 81 HG13 -0.04 0.03 -0.07 -0.04 1.21 1.09 1dskA10 ILE 81 HG23 0.02 -0.00 0.07 -0.04 0.93 0.98 1dskA10 ILE 81 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 1dskA10 GLY 82 H -0.04 0.39 -1.04 -0.55 8.43 7.19 1dskA10 GLY 82 HA2 0.00 0.02 0.26 -0.51 4.01 3.79 1dskA10 GLY 82 HA3 -0.01 0.06 0.23 -0.51 4.01 3.78 1dskA10 VAL 83 H 0.07 0.07 -0.54 -0.55 8.24 7.29 1dskA10 VAL 83 HA 0.02 0.04 0.32 -0.75 4.13 3.75 1dskA10 VAL 83 HB 0.05 -0.00 -0.08 -0.04 2.12 2.05 1dskA10 VAL 83 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 1dskA10 VAL 83 HG23 0.10 0.00 -0.04 -0.04 0.95 0.97 1dskA10 THR 84 H 0.04 0.58 -0.49 -0.55 8.28 7.86 1dskA10 THR 84 HA 0.01 0.12 0.60 -0.75 4.39 4.36 1dskA10 THR 84 HB 0.00 -0.06 0.03 -0.04 4.32 4.25 1dskA10 THR 84 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.93 1dskA10 ARG 85 H 0.01 0.23 -0.06 -0.55 8.46 8.10 1dskA10 ARG 85 HA 0.02 0.08 0.46 -0.75 4.34 4.15 1dskA10 ARG 85 HB2 0.01 0.00 0.18 -0.04 1.90 2.05 1dskA10 ARG 85 HB3 0.02 -0.01 0.13 -0.04 1.80 1.89 1dskA10 ARG 85 HG2 0.01 0.05 0.01 -0.04 1.67 1.70 1dskA10 ARG 85 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1dskA10 ARG 85 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 1dskA10 ARG 85 HD3 0.02 0.06 -0.09 -0.04 3.22 3.17 1dskA10 GLN 86 H 0.03 0.53 0.27 -0.55 8.47 8.75 1dskA10 GLN 86 HA 0.04 0.02 0.16 -0.75 4.36 3.83 1dskA10 GLN 86 HB2 0.04 -0.03 -0.16 -0.04 2.15 1.96 1dskA10 GLN 86 HB3 0.03 0.18 -0.02 -0.04 2.02 2.17 1dskA10 GLN 86 HG2 0.03 0.00 0.04 -0.04 2.40 2.43 1dskA10 GLN 86 HG3 0.05 -0.03 0.02 -0.04 2.39 2.40 1dskA10 GLN 86 HE21 0.05 -0.00 -0.03 -0.04 6.97 6.94 1dskA10 GLN 86 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.65