============================================================================= 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 -11.432 4.930 -1.510 -99.200 -91.000 HIS 13 0.900 -8.166 9.418 -9.986 -99.200 -91.000 PHE 14 1.000 -11.757 -0.277 -8.240 -99.200 -91.000 HIS 20 0.900 -21.143 3.708 -14.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA16 ALA 59 HA -0.01 0.01 0.14 -0.75 4.34 3.74 1dskA16 ALA 59 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1dskA16 ILE 60 H -0.00 0.30 0.11 -0.55 8.25 8.11 1dskA16 ILE 60 HA -0.00 0.02 0.47 -0.75 4.18 3.91 1dskA16 ILE 60 HB -0.00 -0.00 0.12 -0.04 1.89 1.96 1dskA16 ILE 60 HG12 -0.00 0.05 0.15 -0.04 1.49 1.64 1dskA16 ILE 60 HG13 -0.00 0.04 0.07 -0.04 1.21 1.28 1dskA16 ILE 60 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.87 1dskA16 ILE 60 HD13 -0.00 0.01 0.05 -0.04 0.88 0.89 1dskA16 ILE 61 H -0.01 0.14 -0.30 -0.55 8.25 7.53 1dskA16 ILE 61 HA -0.01 0.08 0.37 -0.75 4.18 3.87 1dskA16 ILE 61 HB -0.01 0.06 0.15 -0.04 1.89 2.05 1dskA16 ILE 61 HG12 -0.01 -0.01 -0.11 -0.04 1.49 1.31 1dskA16 ILE 61 HG13 -0.01 0.06 -0.01 -0.04 1.21 1.22 1dskA16 ILE 61 HG23 -0.01 0.01 0.03 -0.04 0.93 0.92 1dskA16 ILE 61 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.85 1dskA16 ARG 62 H -0.01 0.25 -0.92 -0.55 8.46 7.23 1dskA16 ARG 62 HA -0.01 0.07 0.66 -0.75 4.34 4.30 1dskA16 ARG 62 HB2 -0.01 0.06 0.00 -0.04 1.90 1.91 1dskA16 ARG 62 HB3 -0.02 -0.01 -0.05 -0.04 1.80 1.68 1dskA16 ARG 62 HG2 -0.02 -0.00 0.09 -0.04 1.67 1.69 1dskA16 ARG 62 HG3 -0.01 0.03 -0.24 -0.04 1.67 1.40 1dskA16 ARG 62 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.10 1dskA16 ARG 62 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1dskA16 ILE 63 H -0.01 0.60 0.21 -0.55 8.25 8.49 1dskA16 ILE 63 HA -0.01 0.09 0.40 -0.75 4.18 3.90 1dskA16 ILE 63 HB -0.01 -0.03 0.12 -0.04 1.89 1.93 1dskA16 ILE 63 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.42 1dskA16 ILE 63 HG13 -0.01 0.10 -0.13 -0.04 1.21 1.14 1dskA16 ILE 63 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.80 1dskA16 ILE 63 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 1dskA16 LEU 64 H -0.01 0.43 0.05 -0.55 8.37 8.30 1dskA16 LEU 64 HA -0.01 0.13 0.61 -0.75 4.35 4.33 1dskA16 LEU 64 HB2 -0.00 0.05 0.06 -0.04 1.64 1.71 1dskA16 LEU 64 HB3 -0.00 -0.01 0.06 -0.04 1.64 1.64 1dskA16 LEU 64 HG -0.00 0.02 0.14 -0.04 1.64 1.76 1dskA16 LEU 64 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 1dskA16 LEU 64 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.83 1dskA16 GLN 65 H -0.00 0.13 -0.35 -0.55 8.47 7.70 1dskA16 GLN 65 HA 0.03 0.01 0.28 -0.75 4.36 3.92 1dskA16 GLN 65 HB2 -0.00 0.14 0.02 -0.04 2.15 2.26 1dskA16 GLN 65 HB3 0.02 0.01 0.00 -0.04 2.02 2.02 1dskA16 GLN 65 HG2 -0.00 0.36 -0.07 -0.04 2.40 2.64 1dskA16 GLN 65 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 1dskA16 GLN 65 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.84 1dskA16 GLN 65 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.61 1dskA16 GLN 66 H 0.00 0.35 -0.58 -0.55 8.47 7.70 1dskA16 GLN 66 HA 0.06 0.07 0.46 -0.75 4.36 4.21 1dskA16 GLN 66 HB2 -0.00 0.12 0.08 -0.04 2.15 2.32 1dskA16 GLN 66 HB3 0.02 -0.02 0.05 -0.04 2.02 2.03 1dskA16 GLN 66 HG2 -0.07 -0.04 0.01 -0.04 2.40 2.26 1dskA16 GLN 66 HG3 -0.03 0.29 0.06 -0.04 2.39 2.67 1dskA16 GLN 66 HE21 -0.01 0.09 0.06 -0.04 6.97 7.06 1dskA16 GLN 66 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.61 1dskA16 LEU 67 H -0.02 0.45 -0.13 -0.55 8.37 8.13 1dskA16 LEU 67 HA -0.17 0.10 0.56 -0.75 4.35 4.09 1dskA16 LEU 67 HB2 -0.09 0.11 0.20 -0.04 1.64 1.82 1dskA16 LEU 67 HB3 -0.28 -0.01 0.05 -0.04 1.64 1.36 1dskA16 LEU 67 HG -0.05 -0.01 0.02 -0.04 1.64 1.56 1dskA16 LEU 67 HD13 -0.02 -0.05 0.13 -0.04 0.93 0.96 1dskA16 LEU 67 HD23 -0.00 -0.00 0.04 -0.04 0.89 0.88 1dskA16 LEU 68 H -0.03 0.45 -0.04 -0.55 8.37 8.20 1dskA16 LEU 68 HA -0.00 0.06 0.41 -0.75 4.35 4.06 1dskA16 LEU 68 HB2 0.05 0.09 0.02 -0.04 1.64 1.75 1dskA16 LEU 68 HB3 0.02 0.01 -0.02 -0.04 1.64 1.62 1dskA16 LEU 68 HG -0.01 0.23 -0.08 -0.04 1.64 1.74 1dskA16 LEU 68 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1dskA16 LEU 68 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.79 1dskA16 PHE 69 H 0.16 0.41 -0.42 -0.55 8.34 7.93 1dskA16 PHE 69 HA 0.14 0.02 0.37 -0.75 4.62 4.39 1dskA16 PHE 69 HB2 0.03 0.11 0.15 -0.04 3.15 3.40 1dskA16 PHE 69 HB3 0.00 0.15 0.20 -0.04 3.06 3.37 1dskA16 PHE 69 HD2 0.04 0.03 0.01 -0.04 7.28 7.33 1dskA16 PHE 69 HE2 0.02 0.00 -0.01 -0.04 7.38 7.34 1dskA16 PHE 69 HZ 0.01 0.00 -0.01 -0.04 7.32 7.27 1dskA16 ILE 70 H 0.08 0.38 -0.37 -0.55 8.25 7.78 1dskA16 ILE 70 HA -0.22 0.01 0.49 -0.75 4.18 3.70 1dskA16 ILE 70 HB -0.04 0.14 0.23 -0.04 1.89 2.17 1dskA16 ILE 70 HG12 0.08 -0.06 0.03 -0.04 1.49 1.49 1dskA16 ILE 70 HG13 0.22 0.32 0.18 -0.04 1.21 1.88 1dskA16 ILE 70 HG23 0.10 -0.01 -0.03 -0.04 0.93 0.94 1dskA16 ILE 70 HD13 0.09 -0.01 0.05 -0.04 0.88 0.96 1dskA16 HIS 71 H -0.03 0.69 -0.03 -0.55 8.41 8.49 1dskA16 HIS 71 HA -0.00 0.02 0.44 -0.75 4.63 4.34 1dskA16 HIS 71 HB2 0.05 0.00 0.08 -0.04 3.26 3.35 1dskA16 HIS 71 HB3 0.03 -0.03 0.08 -0.04 3.20 3.24 1dskA16 HIS 71 HD2 0.01 -0.10 -0.17 -0.04 6.97 6.66 1dskA16 HIS 71 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 1dskA16 PHE 72 H 0.14 0.39 -0.54 -0.55 8.34 7.78 1dskA16 PHE 72 HA -0.00 0.11 0.75 -0.75 4.62 4.72 1dskA16 PHE 72 HB2 0.01 -0.06 -0.00 -0.04 3.15 3.07 1dskA16 PHE 72 HB3 -0.03 0.09 0.10 -0.04 3.06 3.17 1dskA16 PHE 72 HD2 0.01 0.01 0.00 -0.04 7.28 7.26 1dskA16 PHE 72 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.32 1dskA16 PHE 72 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 1dskA16 ARG 73 H -0.15 0.50 0.01 -0.55 8.46 8.27 1dskA16 ARG 73 HA -0.43 0.03 0.46 -0.75 4.34 3.65 1dskA16 ARG 73 HB2 -0.77 0.07 0.18 -0.04 1.90 1.34 1dskA16 ARG 73 HB3 -0.43 -0.05 0.32 -0.04 1.80 1.60 1dskA16 ARG 73 HG2 -0.21 -0.05 -0.28 -0.04 1.67 1.09 1dskA16 ARG 73 HG3 -0.29 -0.02 0.01 -0.04 1.67 1.33 1dskA16 ARG 73 HD2 -0.24 -0.01 0.02 -0.04 3.22 2.94 1dskA16 ARG 73 HD3 -0.13 -0.02 -0.03 -0.04 3.22 3.00 1dskA16 ILE 74 H -0.13 0.61 0.17 -0.55 8.25 8.35 1dskA16 ILE 74 HA -0.06 -0.02 0.38 -0.75 4.18 3.72 1dskA16 ILE 74 HB -0.01 0.13 0.10 -0.04 1.89 2.07 1dskA16 ILE 74 HG12 -0.04 -0.05 0.09 -0.04 1.49 1.44 1dskA16 ILE 74 HG13 -0.06 0.08 0.22 -0.04 1.21 1.41 1dskA16 ILE 74 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1dskA16 ILE 74 HD13 0.02 -0.01 0.00 -0.04 0.88 0.85 1dskA16 GLY 75 H -0.05 0.20 -0.83 -0.55 8.43 7.20 1dskA16 GLY 75 HA2 -0.09 0.02 0.42 -0.51 4.01 3.85 1dskA16 GLY 75 HA3 -0.04 0.11 0.26 -0.51 4.01 3.83 1dskA16 CYS 76 H -0.10 0.66 -0.35 -0.55 8.50 8.16 1dskA16 CYS 76 HA 0.16 0.14 0.75 -0.75 4.58 4.89 1dskA16 CYS 76 HB2 -0.18 0.21 0.13 -0.04 2.97 3.08 1dskA16 CYS 76 HB3 -0.08 -0.26 0.13 -0.04 2.97 2.72 1dskA16 ARG 77 H 0.04 0.42 -0.32 -0.55 8.46 8.05 1dskA16 ARG 77 HA -0.02 0.03 0.49 -0.75 4.34 4.09 1dskA16 ARG 77 HB2 -0.02 0.13 0.25 -0.04 1.90 2.22 1dskA16 ARG 77 HB3 0.02 0.02 0.10 -0.04 1.80 1.90 1dskA16 ARG 77 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.59 1dskA16 ARG 77 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.62 1dskA16 ARG 77 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.11 1dskA16 ARG 77 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 1dskA16 HIS 78 H 0.22 0.27 -0.04 -0.55 8.41 8.32 1dskA16 HIS 78 HA -0.02 0.04 0.32 -0.75 4.63 4.21 1dskA16 HIS 78 HB2 -0.02 0.01 0.05 -0.04 3.26 3.27 1dskA16 HIS 78 HB3 -0.02 0.04 0.11 -0.04 3.20 3.28 1dskA16 HIS 78 HD2 -0.04 -0.24 -0.48 -0.04 6.97 6.16 1dskA16 HIS 78 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 1dskA16 SER 79 H -0.54 0.03 -0.77 -0.55 8.46 6.63 1dskA16 SER 79 HA -0.21 0.16 0.62 -0.75 4.49 4.30 1dskA16 SER 79 HB2 -0.88 -0.04 -0.08 -0.04 3.95 2.91 1dskA16 SER 79 HB3 -0.25 -0.00 0.12 -0.04 3.93 3.76 1dskA16 ARG 80 H -0.13 0.52 0.02 -0.55 8.46 8.31 1dskA16 ARG 80 HA -0.06 0.10 0.48 -0.75 4.34 4.11 1dskA16 ARG 80 HB2 -0.06 0.07 0.06 -0.04 1.90 1.93 1dskA16 ARG 80 HB3 -0.06 0.07 -0.01 -0.04 1.80 1.76 1dskA16 ARG 80 HG2 -0.04 -0.17 0.14 -0.04 1.67 1.56 1dskA16 ARG 80 HG3 -0.04 0.01 0.08 -0.04 1.67 1.68 1dskA16 ARG 80 HD2 -0.03 0.02 0.02 -0.04 3.22 3.19 1dskA16 ARG 80 HD3 -0.03 0.02 0.03 -0.04 3.22 3.20 1dskA16 ILE 81 H -0.07 0.45 -0.04 -0.55 8.25 8.04 1dskA16 ILE 81 HA -0.04 0.11 0.34 -0.75 4.18 3.83 1dskA16 ILE 81 HB -0.00 -0.02 0.12 -0.04 1.89 1.95 1dskA16 ILE 81 HG12 0.12 0.02 0.02 -0.04 1.49 1.62 1dskA16 ILE 81 HG13 0.02 0.01 0.03 -0.04 1.21 1.24 1dskA16 ILE 81 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 1dskA16 ILE 81 HD13 -0.07 0.05 -0.14 -0.04 0.88 0.68 1dskA16 GLY 82 H -0.06 0.06 -0.80 -0.55 8.43 7.09 1dskA16 GLY 82 HA2 -0.04 0.03 0.35 -0.51 4.01 3.84 1dskA16 GLY 82 HA3 -0.04 0.03 0.25 -0.51 4.01 3.74 1dskA16 VAL 83 H -0.03 0.60 -0.23 -0.55 8.24 8.03 1dskA16 VAL 83 HA -0.01 0.02 0.30 -0.75 4.13 3.68 1dskA16 VAL 83 HB -0.03 0.07 0.04 -0.04 2.12 2.16 1dskA16 VAL 83 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 1dskA16 VAL 83 HG23 -0.03 0.01 0.09 -0.04 0.95 0.98 1dskA16 THR 84 H -0.01 0.55 -0.49 -0.55 8.28 7.77 1dskA16 THR 84 HA -0.00 0.01 0.41 -0.75 4.39 4.06 1dskA16 THR 84 HB 0.01 0.08 0.08 -0.04 4.32 4.44 1dskA16 THR 84 HG23 0.01 -0.03 0.04 -0.04 1.22 1.20 1dskA16 ARG 85 H 0.00 0.58 -0.25 -0.55 8.46 8.24 1dskA16 ARG 85 HA 0.01 -0.00 0.55 -0.75 4.34 4.14 1dskA16 ARG 85 HB2 0.02 -0.08 0.11 -0.04 1.90 1.91 1dskA16 ARG 85 HB3 0.01 0.07 0.22 -0.04 1.80 2.06 1dskA16 ARG 85 HG2 0.01 0.11 -0.09 -0.04 1.67 1.66 1dskA16 ARG 85 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.61 1dskA16 ARG 85 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1dskA16 ARG 85 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1dskA16 GLN 86 H 0.01 0.35 0.19 -0.55 8.47 8.47 1dskA16 GLN 86 HA 0.00 0.10 0.11 -0.75 4.36 3.82 1dskA16 GLN 86 HB2 0.00 -0.03 0.07 -0.04 2.15 2.16 1dskA16 GLN 86 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1dskA16 GLN 86 HG2 0.01 0.03 0.10 -0.04 2.40 2.49 1dskA16 GLN 86 HG3 0.01 -0.02 0.00 -0.04 2.39 2.34 1dskA16 GLN 86 HE21 0.00 0.04 0.05 -0.04 6.97 7.02 1dskA16 GLN 86 HE22 0.00 -0.03 0.03 -0.04 7.69 7.65