============================================================================= 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 -11.440 6.795 -1.307 -99.200 -91.000 HIS 13 0.900 -8.152 8.357 -10.874 -99.200 -91.000 PHE 14 1.000 -12.176 0.211 -8.810 -99.200 -91.000 HIS 20 0.900 -20.643 2.076 -13.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA9 ALA 59 HA -0.01 0.02 0.13 -0.75 4.34 3.72 1dskA9 ALA 59 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1dskA9 ILE 60 H -0.01 0.32 0.12 -0.55 8.25 8.14 1dskA9 ILE 60 HA -0.01 0.02 0.50 -0.75 4.18 3.94 1dskA9 ILE 60 HB -0.00 0.08 0.17 -0.04 1.89 2.09 1dskA9 ILE 60 HG12 0.00 0.06 0.03 -0.04 1.49 1.53 1dskA9 ILE 60 HG13 -0.00 -0.04 -0.04 -0.04 1.21 1.09 1dskA9 ILE 60 HG23 -0.00 0.03 0.03 -0.04 0.93 0.95 1dskA9 ILE 60 HD13 0.00 -0.00 0.09 -0.04 0.88 0.92 1dskA9 ILE 61 H -0.01 0.14 -0.35 -0.55 8.25 7.48 1dskA9 ILE 61 HA -0.01 0.11 0.40 -0.75 4.18 3.93 1dskA9 ILE 61 HB -0.01 0.06 0.16 -0.04 1.89 2.06 1dskA9 ILE 61 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.29 1dskA9 ILE 61 HG13 -0.01 0.06 -0.02 -0.04 1.21 1.20 1dskA9 ILE 61 HG23 -0.01 0.01 0.01 -0.04 0.93 0.90 1dskA9 ILE 61 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.85 1dskA9 ARG 62 H -0.01 0.19 -1.04 -0.55 8.46 7.04 1dskA9 ARG 62 HA -0.02 0.10 0.67 -0.75 4.34 4.33 1dskA9 ARG 62 HB2 -0.02 -0.04 -0.10 -0.04 1.90 1.70 1dskA9 ARG 62 HB3 -0.02 0.02 -0.04 -0.04 1.80 1.71 1dskA9 ARG 62 HG2 -0.02 0.10 0.01 -0.04 1.67 1.72 1dskA9 ARG 62 HG3 -0.03 -0.00 -0.03 -0.04 1.67 1.57 1dskA9 ARG 62 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 1dskA9 ARG 62 HD3 -0.04 -0.06 0.09 -0.04 3.22 3.16 1dskA9 ILE 63 H -0.01 0.58 0.23 -0.55 8.25 8.50 1dskA9 ILE 63 HA -0.02 0.09 0.42 -0.75 4.18 3.92 1dskA9 ILE 63 HB -0.01 -0.04 0.20 -0.04 1.89 2.00 1dskA9 ILE 63 HG12 -0.01 -0.01 0.00 -0.04 1.49 1.43 1dskA9 ILE 63 HG13 -0.01 0.13 -0.08 -0.04 1.21 1.21 1dskA9 ILE 63 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.82 1dskA9 ILE 63 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 1dskA9 LEU 64 H -0.01 0.42 0.05 -0.55 8.37 8.29 1dskA9 LEU 64 HA -0.00 0.10 0.51 -0.75 4.35 4.20 1dskA9 LEU 64 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 1dskA9 LEU 64 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 1dskA9 LEU 64 HG -0.00 0.09 0.19 -0.04 1.64 1.88 1dskA9 LEU 64 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1dskA9 LEU 64 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1dskA9 GLN 65 H -0.01 0.14 -0.48 -0.55 8.47 7.58 1dskA9 GLN 65 HA 0.01 -0.01 0.29 -0.75 4.36 3.90 1dskA9 GLN 65 HB2 -0.02 0.24 0.03 -0.04 2.15 2.36 1dskA9 GLN 65 HB3 0.00 -0.00 0.02 -0.04 2.02 2.00 1dskA9 GLN 65 HG2 -0.01 0.32 -0.04 -0.04 2.40 2.62 1dskA9 GLN 65 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.30 1dskA9 GLN 65 HE21 -0.00 0.00 -0.08 -0.04 6.97 6.85 1dskA9 GLN 65 HE22 -0.00 0.04 -0.08 -0.04 7.69 7.59 1dskA9 GLN 66 H -0.01 0.38 -0.63 -0.55 8.47 7.66 1dskA9 GLN 66 HA 0.02 0.08 0.48 -0.75 4.36 4.18 1dskA9 GLN 66 HB2 -0.01 0.13 0.11 -0.04 2.15 2.34 1dskA9 GLN 66 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 1dskA9 GLN 66 HG2 -0.08 -0.04 0.01 -0.04 2.40 2.24 1dskA9 GLN 66 HG3 -0.04 0.23 0.09 -0.04 2.39 2.63 1dskA9 GLN 66 HE21 -0.02 0.11 0.10 -0.04 6.97 7.11 1dskA9 GLN 66 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.61 1dskA9 LEU 67 H -0.02 0.50 -0.10 -0.55 8.37 8.20 1dskA9 LEU 67 HA -0.11 0.11 0.57 -0.75 4.35 4.17 1dskA9 LEU 67 HB2 -0.08 0.10 0.20 -0.04 1.64 1.82 1dskA9 LEU 67 HB3 -0.23 -0.02 0.06 -0.04 1.64 1.41 1dskA9 LEU 67 HG -0.03 0.00 0.01 -0.04 1.64 1.58 1dskA9 LEU 67 HD13 -0.01 -0.04 0.12 -0.04 0.93 0.97 1dskA9 LEU 67 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 1dskA9 LEU 68 H -0.04 0.44 -0.01 -0.55 8.37 8.22 1dskA9 LEU 68 HA -0.02 0.03 0.40 -0.75 4.35 4.02 1dskA9 LEU 68 HB2 0.04 0.10 0.04 -0.04 1.64 1.78 1dskA9 LEU 68 HB3 0.08 0.01 0.01 -0.04 1.64 1.70 1dskA9 LEU 68 HG 0.00 0.21 -0.09 -0.04 1.64 1.72 1dskA9 LEU 68 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.80 1dskA9 LEU 68 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 1dskA9 PHE 69 H 0.13 0.41 -0.49 -0.55 8.34 7.84 1dskA9 PHE 69 HA 0.03 0.00 0.37 -0.75 4.62 4.27 1dskA9 PHE 69 HB2 -0.01 0.13 0.16 -0.04 3.15 3.39 1dskA9 PHE 69 HB3 -0.02 0.20 0.16 -0.04 3.06 3.36 1dskA9 PHE 69 HD2 0.00 0.03 -0.02 -0.04 7.28 7.25 1dskA9 PHE 69 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 1dskA9 PHE 69 HZ 0.01 0.00 -0.02 -0.04 7.32 7.28 1dskA9 ILE 70 H 0.08 0.34 -0.41 -0.55 8.25 7.71 1dskA9 ILE 70 HA -0.10 0.03 0.44 -0.75 4.18 3.80 1dskA9 ILE 70 HB -0.04 0.15 0.24 -0.04 1.89 2.20 1dskA9 ILE 70 HG12 0.16 -0.05 0.02 -0.04 1.49 1.58 1dskA9 ILE 70 HG13 0.21 0.29 0.17 -0.04 1.21 1.84 1dskA9 ILE 70 HG23 0.12 -0.02 -0.05 -0.04 0.93 0.94 1dskA9 ILE 70 HD13 0.09 -0.02 0.04 -0.04 0.88 0.96 1dskA9 HIS 71 H -0.06 0.62 -0.04 -0.55 8.41 8.38 1dskA9 HIS 71 HA -0.02 0.04 0.47 -0.75 4.63 4.37 1dskA9 HIS 71 HB2 0.08 0.03 0.12 -0.04 3.26 3.45 1dskA9 HIS 71 HB3 0.00 -0.03 0.07 -0.04 3.20 3.20 1dskA9 HIS 71 HD2 0.01 -0.07 -0.17 -0.04 6.97 6.70 1dskA9 HIS 71 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 1dskA9 PHE 72 H 0.18 0.69 -0.20 -0.55 8.34 8.45 1dskA9 PHE 72 HA 0.00 0.04 0.67 -0.75 4.62 4.58 1dskA9 PHE 72 HB2 -0.00 0.19 0.08 -0.04 3.15 3.38 1dskA9 PHE 72 HB3 -0.04 0.03 -0.04 -0.04 3.06 2.96 1dskA9 PHE 72 HD2 0.01 -0.00 -0.04 -0.04 7.28 7.21 1dskA9 PHE 72 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1dskA9 PHE 72 HZ 0.01 0.01 -0.02 -0.04 7.32 7.29 1dskA9 ARG 73 H -0.07 0.55 -0.03 -0.55 8.46 8.35 1dskA9 ARG 73 HA -0.10 0.02 0.42 -0.75 4.34 3.93 1dskA9 ARG 73 HB2 -0.85 0.02 0.15 -0.04 1.90 1.18 1dskA9 ARG 73 HB3 -0.38 -0.03 0.21 -0.04 1.80 1.56 1dskA9 ARG 73 HG2 -0.15 -0.00 -0.24 -0.04 1.67 1.25 1dskA9 ARG 73 HG3 -0.20 -0.03 0.03 -0.04 1.67 1.42 1dskA9 ARG 73 HD2 -0.59 -0.02 -0.02 -0.04 3.22 2.55 1dskA9 ARG 73 HD3 -0.26 -0.01 -0.04 -0.04 3.22 2.87 1dskA9 ILE 74 H -0.05 0.62 -0.10 -0.55 8.25 8.17 1dskA9 ILE 74 HA -0.03 0.07 0.53 -0.75 4.18 4.00 1dskA9 ILE 74 HB 0.01 0.09 0.17 -0.04 1.89 2.11 1dskA9 ILE 74 HG12 -0.01 -0.03 0.02 -0.04 1.49 1.42 1dskA9 ILE 74 HG13 -0.02 0.06 0.13 -0.04 1.21 1.34 1dskA9 ILE 74 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1dskA9 ILE 74 HD13 0.04 -0.03 -0.00 -0.04 0.88 0.84 1dskA9 GLY 75 H -0.04 0.30 -0.36 -0.55 8.43 7.78 1dskA9 GLY 75 HA2 -0.08 -0.01 0.40 -0.51 4.01 3.81 1dskA9 GLY 75 HA3 -0.17 0.16 0.42 -0.51 4.01 3.91 1dskA9 CYS 76 H -0.09 0.75 -0.13 -0.55 8.50 8.49 1dskA9 CYS 76 HA 0.12 -0.15 0.36 -0.75 4.58 4.16 1dskA9 CYS 76 HB2 0.04 0.24 0.09 -0.04 2.97 3.30 1dskA9 CYS 76 HB3 0.05 -0.12 0.14 -0.04 2.97 3.00 1dskA9 ARG 77 H 0.02 0.40 -1.21 -0.55 8.46 7.11 1dskA9 ARG 77 HA -0.03 0.05 0.57 -0.75 4.34 4.18 1dskA9 ARG 77 HB2 -0.01 0.13 0.15 -0.04 1.90 2.13 1dskA9 ARG 77 HB3 0.00 0.09 0.09 -0.04 1.80 1.95 1dskA9 ARG 77 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 1dskA9 ARG 77 HG3 -0.02 -0.04 0.09 -0.04 1.67 1.66 1dskA9 ARG 77 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 1dskA9 ARG 77 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.18 1dskA9 HIS 78 H 0.14 0.54 -0.01 -0.55 8.41 8.53 1dskA9 HIS 78 HA -0.03 0.05 0.40 -0.75 4.63 4.30 1dskA9 HIS 78 HB2 -0.04 -0.02 0.09 -0.04 3.26 3.25 1dskA9 HIS 78 HB3 -0.06 0.18 0.22 -0.04 3.20 3.49 1dskA9 HIS 78 HD2 -0.08 0.20 0.02 -0.04 6.97 7.07 1dskA9 HIS 78 HE1 -0.03 -0.05 -0.07 -0.04 7.75 7.55 1dskA9 SER 79 H -0.76 0.00 -0.39 -0.55 8.46 6.76 1dskA9 SER 79 HA -0.26 0.16 0.25 -0.75 4.49 3.89 1dskA9 SER 79 HB2 -0.66 -0.06 -0.31 -0.04 3.95 2.88 1dskA9 SER 79 HB3 -0.27 -0.14 0.19 -0.04 3.93 3.67 1dskA9 ARG 80 H -0.17 0.58 0.13 -0.55 8.46 8.44 1dskA9 ARG 80 HA -0.00 0.14 0.44 -0.75 4.34 4.16 1dskA9 ARG 80 HB2 -0.04 0.04 0.04 -0.04 1.90 1.90 1dskA9 ARG 80 HB3 -0.04 0.02 -0.08 -0.04 1.80 1.66 1dskA9 ARG 80 HG2 0.03 -0.01 0.13 -0.04 1.67 1.78 1dskA9 ARG 80 HG3 0.02 0.02 0.08 -0.04 1.67 1.76 1dskA9 ARG 80 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 1dskA9 ARG 80 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1dskA9 ILE 81 H 0.12 -0.00 -0.44 -0.55 8.25 7.37 1dskA9 ILE 81 HA 0.39 -0.03 0.23 -0.75 4.18 4.01 1dskA9 ILE 81 HB 0.10 0.14 -0.09 -0.04 1.89 2.01 1dskA9 ILE 81 HG12 0.05 -0.10 -0.11 -0.04 1.49 1.29 1dskA9 ILE 81 HG13 -0.14 0.03 -0.06 -0.04 1.21 1.00 1dskA9 ILE 81 HG23 0.03 -0.01 0.09 -0.04 0.93 1.00 1dskA9 ILE 81 HD13 -0.17 0.00 -0.09 -0.04 0.88 0.59 1dskA9 GLY 82 H 0.01 0.51 -0.32 -0.55 8.43 8.08 1dskA9 GLY 82 HA2 0.03 0.16 0.79 -0.51 4.01 4.48 1dskA9 GLY 82 HA3 0.00 0.10 0.25 -0.51 4.01 3.85 1dskA9 VAL 83 H 0.06 0.10 -0.01 -0.55 8.24 7.84 1dskA9 VAL 83 HA 0.02 0.10 0.22 -0.75 4.13 3.72 1dskA9 VAL 83 HB 0.11 -0.02 -0.06 -0.04 2.12 2.11 1dskA9 VAL 83 HG13 0.04 0.01 -0.03 -0.04 0.97 0.95 1dskA9 VAL 83 HG23 0.06 0.02 0.02 -0.04 0.95 1.01 1dskA9 THR 84 H 0.04 0.04 -0.95 -0.55 8.28 6.86 1dskA9 THR 84 HA 0.02 0.06 0.39 -0.75 4.39 4.11 1dskA9 THR 84 HB 0.02 0.01 -0.03 -0.04 4.32 4.27 1dskA9 THR 84 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1dskA9 ARG 85 H 0.02 0.51 -0.19 -0.55 8.46 8.25 1dskA9 ARG 85 HA 0.01 0.08 0.55 -0.75 4.34 4.23 1dskA9 ARG 85 HB2 0.01 0.15 0.22 -0.04 1.90 2.24 1dskA9 ARG 85 HB3 0.01 -0.05 0.19 -0.04 1.80 1.90 1dskA9 ARG 85 HG2 0.02 -0.04 0.01 -0.04 1.67 1.61 1dskA9 ARG 85 HG3 0.01 -0.02 0.06 -0.04 1.67 1.69 1dskA9 ARG 85 HD2 0.01 -0.02 0.02 -0.04 3.22 3.20 1dskA9 ARG 85 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 1dskA9 GLN 86 H 0.01 0.66 -0.51 -0.55 8.47 8.09 1dskA9 GLN 86 HA 0.01 0.18 0.62 -0.75 4.36 4.41 1dskA9 GLN 86 HB2 0.01 0.10 -0.13 -0.04 2.15 2.09 1dskA9 GLN 86 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 1dskA9 GLN 86 HG2 0.00 -0.04 0.03 -0.04 2.40 2.35 1dskA9 GLN 86 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 1dskA9 GLN 86 HE21 0.00 -0.03 0.00 -0.04 6.97 6.91 1dskA9 GLN 86 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64