============================================================================= 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 -11.550 8.166 -1.433 -99.200 -91.000 HIS 13 0.900 -8.187 8.499 -11.170 -99.200 -91.000 PHE 14 1.000 -13.117 0.761 -6.691 -99.200 -91.000 HIS 20 0.900 -20.303 1.531 -13.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA7 ALA 59 HA -0.01 0.02 0.12 -0.75 4.34 3.72 1dskA7 ALA 59 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1dskA7 ILE 60 H -0.01 0.31 0.11 -0.55 8.25 8.12 1dskA7 ILE 60 HA -0.01 0.01 0.47 -0.75 4.18 3.90 1dskA7 ILE 60 HB -0.00 -0.00 0.13 -0.04 1.89 1.97 1dskA7 ILE 60 HG12 -0.00 0.06 0.14 -0.04 1.49 1.65 1dskA7 ILE 60 HG13 -0.00 0.04 0.07 -0.04 1.21 1.28 1dskA7 ILE 60 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.88 1dskA7 ILE 60 HD13 -0.00 0.00 0.05 -0.04 0.88 0.89 1dskA7 ILE 61 H -0.01 0.14 -0.27 -0.55 8.25 7.56 1dskA7 ILE 61 HA -0.01 0.10 0.44 -0.75 4.18 3.95 1dskA7 ILE 61 HB -0.01 0.06 0.17 -0.04 1.89 2.07 1dskA7 ILE 61 HG12 -0.01 -0.01 -0.10 -0.04 1.49 1.32 1dskA7 ILE 61 HG13 -0.01 0.06 -0.00 -0.04 1.21 1.22 1dskA7 ILE 61 HG23 -0.01 0.01 0.02 -0.04 0.93 0.90 1dskA7 ILE 61 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 1dskA7 ARG 62 H -0.01 0.25 -1.02 -0.55 8.46 7.13 1dskA7 ARG 62 HA -0.02 0.09 0.64 -0.75 4.34 4.30 1dskA7 ARG 62 HB2 -0.01 -0.06 -0.22 -0.04 1.90 1.56 1dskA7 ARG 62 HB3 -0.02 0.05 0.07 -0.04 1.80 1.86 1dskA7 ARG 62 HG2 -0.02 -0.00 -0.02 -0.04 1.67 1.59 1dskA7 ARG 62 HG3 -0.03 -0.03 -0.01 -0.04 1.67 1.56 1dskA7 ARG 62 HD2 -0.02 0.06 0.15 -0.04 3.22 3.38 1dskA7 ARG 62 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1dskA7 ILE 63 H -0.01 0.73 0.23 -0.55 8.25 8.65 1dskA7 ILE 63 HA -0.02 0.08 0.39 -0.75 4.18 3.88 1dskA7 ILE 63 HB -0.01 -0.03 0.17 -0.04 1.89 1.98 1dskA7 ILE 63 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.45 1dskA7 ILE 63 HG13 -0.01 0.11 -0.06 -0.04 1.21 1.21 1dskA7 ILE 63 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.81 1dskA7 ILE 63 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.82 1dskA7 LEU 64 H -0.01 0.42 0.09 -0.55 8.37 8.32 1dskA7 LEU 64 HA -0.00 0.09 0.49 -0.75 4.35 4.18 1dskA7 LEU 64 HB2 -0.00 0.10 0.10 -0.04 1.64 1.79 1dskA7 LEU 64 HB3 0.00 -0.03 0.05 -0.04 1.64 1.63 1dskA7 LEU 64 HG 0.01 0.02 0.05 -0.04 1.64 1.67 1dskA7 LEU 64 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1dskA7 LEU 64 HD23 -0.00 0.00 0.12 -0.04 0.89 0.97 1dskA7 GLN 65 H -0.01 0.16 -0.57 -0.55 8.47 7.50 1dskA7 GLN 65 HA 0.00 -0.01 0.31 -0.75 4.36 3.90 1dskA7 GLN 65 HB2 -0.01 0.22 0.02 -0.04 2.15 2.34 1dskA7 GLN 65 HB3 0.00 0.00 -0.00 -0.04 2.02 1.98 1dskA7 GLN 65 HG2 -0.02 0.30 -0.15 -0.04 2.40 2.50 1dskA7 GLN 65 HG3 -0.03 -0.02 -0.04 -0.04 2.39 2.26 1dskA7 GLN 65 HE21 -0.01 0.00 -0.10 -0.04 6.97 6.83 1dskA7 GLN 65 HE22 -0.02 0.04 -0.10 -0.04 7.69 7.57 1dskA7 GLN 66 H -0.01 0.46 -0.50 -0.55 8.47 7.87 1dskA7 GLN 66 HA -0.01 0.06 0.48 -0.75 4.36 4.15 1dskA7 GLN 66 HB2 -0.02 0.19 0.15 -0.04 2.15 2.43 1dskA7 GLN 66 HB3 -0.04 -0.04 0.07 -0.04 2.02 1.97 1dskA7 GLN 66 HG2 -0.07 -0.05 0.03 -0.04 2.40 2.27 1dskA7 GLN 66 HG3 -0.03 0.25 0.10 -0.04 2.39 2.66 1dskA7 GLN 66 HE21 -0.02 0.11 0.09 -0.04 6.97 7.11 1dskA7 GLN 66 HE22 -0.02 -0.04 0.03 -0.04 7.69 7.60 1dskA7 LEU 67 H -0.01 0.42 -0.30 -0.55 8.37 7.93 1dskA7 LEU 67 HA -0.05 0.12 0.68 -0.75 4.35 4.34 1dskA7 LEU 67 HB2 -0.05 0.12 0.21 -0.04 1.64 1.88 1dskA7 LEU 67 HB3 -0.13 -0.04 0.05 -0.04 1.64 1.49 1dskA7 LEU 67 HG -0.02 0.01 -0.02 -0.04 1.64 1.57 1dskA7 LEU 67 HD13 -0.01 -0.01 0.08 -0.04 0.93 0.95 1dskA7 LEU 67 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 1dskA7 LEU 68 H -0.02 0.62 0.11 -0.55 8.37 8.53 1dskA7 LEU 68 HA -0.06 -0.01 0.40 -0.75 4.35 3.92 1dskA7 LEU 68 HB2 0.01 0.09 0.02 -0.04 1.64 1.73 1dskA7 LEU 68 HB3 0.04 -0.02 0.02 -0.04 1.64 1.64 1dskA7 LEU 68 HG -0.00 0.24 -0.13 -0.04 1.64 1.71 1dskA7 LEU 68 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1dskA7 LEU 68 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.84 1dskA7 PHE 69 H 0.13 0.44 -0.63 -0.55 8.34 7.73 1dskA7 PHE 69 HA 0.04 -0.01 0.35 -0.75 4.62 4.25 1dskA7 PHE 69 HB2 -0.01 0.10 0.13 -0.04 3.15 3.33 1dskA7 PHE 69 HB3 -0.02 0.22 0.06 -0.04 3.06 3.28 1dskA7 PHE 69 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 1dskA7 PHE 69 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.34 1dskA7 PHE 69 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 1dskA7 ILE 70 H 0.07 0.40 -0.37 -0.55 8.25 7.80 1dskA7 ILE 70 HA -0.07 0.05 0.47 -0.75 4.18 3.88 1dskA7 ILE 70 HB -0.11 0.17 0.22 -0.04 1.89 2.12 1dskA7 ILE 70 HG12 0.10 -0.01 0.06 -0.04 1.49 1.59 1dskA7 ILE 70 HG13 0.20 -0.03 0.01 -0.04 1.21 1.35 1dskA7 ILE 70 HG23 0.12 -0.01 -0.07 -0.04 0.93 0.93 1dskA7 ILE 70 HD13 0.14 -0.03 0.16 -0.04 0.88 1.11 1dskA7 HIS 71 H -0.15 0.37 0.01 -0.55 8.41 8.09 1dskA7 HIS 71 HA 0.00 0.04 0.43 -0.75 4.63 4.35 1dskA7 HIS 71 HB2 0.07 0.03 0.09 -0.04 3.26 3.41 1dskA7 HIS 71 HB3 0.03 -0.01 0.09 -0.04 3.20 3.27 1dskA7 HIS 71 HD2 0.02 -0.04 -0.12 -0.04 6.97 6.78 1dskA7 HIS 71 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 1dskA7 PHE 72 H 0.16 0.68 -0.30 -0.55 8.34 8.32 1dskA7 PHE 72 HA 0.01 0.06 0.70 -0.75 4.62 4.64 1dskA7 PHE 72 HB2 0.01 -0.04 0.01 -0.04 3.15 3.08 1dskA7 PHE 72 HB3 -0.05 0.09 0.01 -0.04 3.06 3.07 1dskA7 PHE 72 HD2 -0.02 0.02 -0.14 -0.04 7.28 7.10 1dskA7 PHE 72 HE2 0.00 0.01 -0.05 -0.04 7.38 7.31 1dskA7 PHE 72 HZ 0.01 0.04 -0.04 -0.04 7.32 7.29 1dskA7 ARG 73 H -0.07 0.56 -0.01 -0.55 8.46 8.40 1dskA7 ARG 73 HA -0.11 0.06 0.45 -0.75 4.34 3.98 1dskA7 ARG 73 HB2 -0.69 0.08 0.20 -0.04 1.90 1.44 1dskA7 ARG 73 HB3 -0.39 -0.01 0.14 -0.04 1.80 1.49 1dskA7 ARG 73 HG2 -0.16 -0.01 -0.06 -0.04 1.67 1.40 1dskA7 ARG 73 HG3 -0.16 -0.03 0.07 -0.04 1.67 1.52 1dskA7 ARG 73 HD2 -0.79 -0.00 0.01 -0.04 3.22 2.39 1dskA7 ARG 73 HD3 -0.25 -0.02 -0.02 -0.04 3.22 2.89 1dskA7 ILE 74 H -0.07 0.59 -0.09 -0.55 8.25 8.13 1dskA7 ILE 74 HA -0.05 0.10 0.59 -0.75 4.18 4.06 1dskA7 ILE 74 HB 0.02 0.06 0.14 -0.04 1.89 2.07 1dskA7 ILE 74 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.41 1dskA7 ILE 74 HG13 -0.03 0.06 0.12 -0.04 1.21 1.32 1dskA7 ILE 74 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.78 1dskA7 ILE 74 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.84 1dskA7 GLY 75 H -0.03 0.22 -0.35 -0.55 8.43 7.72 1dskA7 GLY 75 HA2 -0.05 -0.02 0.40 -0.51 4.01 3.83 1dskA7 GLY 75 HA3 -0.08 0.22 0.43 -0.51 4.01 4.06 1dskA7 CYS 76 H -0.29 0.67 -0.21 -0.55 8.50 8.12 1dskA7 CYS 76 HA -0.01 -0.08 0.38 -0.75 4.58 4.11 1dskA7 CYS 76 HB2 -0.41 0.22 0.08 -0.04 2.97 2.82 1dskA7 CYS 76 HB3 -0.28 -0.13 0.13 -0.04 2.97 2.65 1dskA7 ARG 77 H -0.05 0.39 -1.08 -0.55 8.46 7.16 1dskA7 ARG 77 HA -0.08 0.05 0.54 -0.75 4.34 4.10 1dskA7 ARG 77 HB2 -0.05 0.16 0.17 -0.04 1.90 2.14 1dskA7 ARG 77 HB3 -0.02 0.09 0.11 -0.04 1.80 1.94 1dskA7 ARG 77 HG2 -0.04 -0.04 0.08 -0.04 1.67 1.63 1dskA7 ARG 77 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.61 1dskA7 ARG 77 HD2 -0.02 0.00 -0.11 -0.04 3.22 3.05 1dskA7 ARG 77 HD3 -0.04 -0.00 -0.13 -0.04 3.22 3.01 1dskA7 HIS 78 H 0.10 0.40 -0.07 -0.55 8.41 8.30 1dskA7 HIS 78 HA -0.04 0.03 0.34 -0.75 4.63 4.21 1dskA7 HIS 78 HB2 -0.04 -0.02 0.08 -0.04 3.26 3.24 1dskA7 HIS 78 HB3 -0.06 0.17 0.19 -0.04 3.20 3.45 1dskA7 HIS 78 HD2 -0.11 0.23 0.06 -0.04 6.97 7.09 1dskA7 HIS 78 HE1 -0.04 -0.07 -0.08 -0.04 7.75 7.52 1dskA7 SER 79 H -0.81 0.01 -0.61 -0.55 8.46 6.51 1dskA7 SER 79 HA -0.29 0.14 0.24 -0.75 4.49 3.83 1dskA7 SER 79 HB2 -0.27 0.30 0.12 -0.04 3.95 4.07 1dskA7 SER 79 HB3 -0.48 -0.20 -0.02 -0.04 3.93 3.19 1dskA7 ARG 80 H -0.25 0.53 0.10 -0.55 8.46 8.30 1dskA7 ARG 80 HA -0.12 0.12 0.40 -0.75 4.34 3.99 1dskA7 ARG 80 HB2 -0.08 0.03 0.03 -0.04 1.90 1.84 1dskA7 ARG 80 HB3 -0.07 0.03 -0.18 -0.04 1.80 1.54 1dskA7 ARG 80 HG2 -0.01 -0.00 0.07 -0.04 1.67 1.69 1dskA7 ARG 80 HG3 -0.02 -0.00 0.09 -0.04 1.67 1.69 1dskA7 ARG 80 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.16 1dskA7 ARG 80 HD3 0.02 -0.02 0.01 -0.04 3.22 3.18 1dskA7 ILE 81 H 0.12 -0.02 -0.56 -0.55 8.25 7.24 1dskA7 ILE 81 HA 0.36 -0.05 0.23 -0.75 4.18 3.97 1dskA7 ILE 81 HB 0.03 0.15 -0.08 -0.04 1.89 1.95 1dskA7 ILE 81 HG12 -0.06 -0.10 -0.15 -0.04 1.49 1.14 1dskA7 ILE 81 HG13 -0.16 0.02 -0.09 -0.04 1.21 0.94 1dskA7 ILE 81 HG23 0.03 -0.01 0.08 -0.04 0.93 0.99 1dskA7 ILE 81 HD13 -0.14 0.00 -0.09 -0.04 0.88 0.61 1dskA7 GLY 82 H 0.01 0.47 -0.24 -0.55 8.43 8.12 1dskA7 GLY 82 HA2 0.02 0.12 0.68 -0.51 4.01 4.32 1dskA7 GLY 82 HA3 -0.00 0.08 0.23 -0.51 4.01 3.80 1dskA7 VAL 83 H 0.07 0.08 -0.12 -0.55 8.24 7.72 1dskA7 VAL 83 HA 0.01 0.10 0.33 -0.75 4.13 3.82 1dskA7 VAL 83 HB 0.14 0.01 0.05 -0.04 2.12 2.28 1dskA7 VAL 83 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.79 1dskA7 VAL 83 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 1dskA7 THR 84 H 0.02 0.06 -0.67 -0.55 8.28 7.15 1dskA7 THR 84 HA 0.01 0.09 0.26 -0.75 4.39 4.00 1dskA7 THR 84 HB 0.01 -0.02 -0.05 -0.04 4.32 4.21 1dskA7 THR 84 HG23 0.00 0.05 0.16 -0.04 1.22 1.40 1dskA7 ARG 85 H 0.01 0.15 -0.12 -0.55 8.46 7.95 1dskA7 ARG 85 HA 0.01 0.12 0.43 -0.75 4.34 4.15 1dskA7 ARG 85 HB2 0.01 -0.03 0.14 -0.04 1.90 1.98 1dskA7 ARG 85 HB3 0.01 0.03 0.11 -0.04 1.80 1.90 1dskA7 ARG 85 HG2 0.00 0.04 -0.01 -0.04 1.67 1.67 1dskA7 ARG 85 HG3 0.01 -0.03 0.00 -0.04 1.67 1.61 1dskA7 ARG 85 HD2 0.00 0.01 0.01 -0.04 3.22 3.19 1dskA7 ARG 85 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 1dskA7 GLN 86 H 0.01 0.72 0.18 -0.55 8.47 8.84 1dskA7 GLN 86 HA 0.02 0.19 0.59 -0.75 4.36 4.40 1dskA7 GLN 86 HB2 0.03 -0.09 -0.32 -0.04 2.15 1.72 1dskA7 GLN 86 HB3 0.02 0.04 -0.03 -0.04 2.02 2.01 1dskA7 GLN 86 HG2 0.03 0.17 0.15 -0.04 2.40 2.72 1dskA7 GLN 86 HG3 0.03 -0.08 0.07 -0.04 2.39 2.37 1dskA7 GLN 86 HE21 0.06 -0.03 0.06 -0.04 6.97 7.01 1dskA7 GLN 86 HE22 0.06 -0.08 0.05 -0.04 7.69 7.67