============================================================================= 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 -9.289 4.186 -1.293 -99.200 -91.000 HIS 13 0.900 -8.122 9.023 -11.062 -99.200 -91.000 PHE 14 1.000 -8.937 1.746 -9.700 -99.200 -91.000 HIS 20 0.900 -20.932 1.868 -14.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA4 ALA 59 HA 0.00 0.03 0.13 -0.75 4.34 3.75 1dskA4 ALA 59 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 1dskA4 ILE 60 H -0.00 0.34 0.11 -0.55 8.25 8.16 1dskA4 ILE 60 HA -0.01 0.01 0.45 -0.75 4.18 3.89 1dskA4 ILE 60 HB -0.00 -0.01 0.13 -0.04 1.89 1.96 1dskA4 ILE 60 HG12 -0.00 0.07 0.15 -0.04 1.49 1.67 1dskA4 ILE 60 HG13 -0.00 0.04 0.07 -0.04 1.21 1.28 1dskA4 ILE 60 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 1dskA4 ILE 60 HD13 -0.00 0.00 0.05 -0.04 0.88 0.88 1dskA4 ILE 61 H -0.00 0.15 -0.25 -0.55 8.25 7.60 1dskA4 ILE 61 HA -0.02 0.07 0.34 -0.75 4.18 3.82 1dskA4 ILE 61 HB -0.01 0.06 0.13 -0.04 1.89 2.03 1dskA4 ILE 61 HG12 -0.00 0.06 -0.03 -0.04 1.49 1.48 1dskA4 ILE 61 HG13 -0.00 -0.06 -0.03 -0.04 1.21 1.08 1dskA4 ILE 61 HG23 -0.01 0.01 0.02 -0.04 0.93 0.90 1dskA4 ILE 61 HD13 0.00 0.02 -0.28 -0.04 0.88 0.59 1dskA4 ARG 62 H -0.00 0.33 -0.82 -0.55 8.46 7.42 1dskA4 ARG 62 HA 0.02 0.12 0.77 -0.75 4.34 4.49 1dskA4 ARG 62 HB2 0.02 -0.01 -0.14 -0.04 1.90 1.72 1dskA4 ARG 62 HB3 0.02 0.07 0.08 -0.04 1.80 1.92 1dskA4 ARG 62 HG2 0.05 -0.02 -0.14 -0.04 1.67 1.53 1dskA4 ARG 62 HG3 0.07 0.01 0.03 -0.04 1.67 1.74 1dskA4 ARG 62 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 1dskA4 ARG 62 HD3 0.04 0.00 -0.04 -0.04 3.22 3.19 1dskA4 ILE 63 H 0.00 0.66 0.21 -0.55 8.25 8.58 1dskA4 ILE 63 HA 0.01 0.08 0.36 -0.75 4.18 3.87 1dskA4 ILE 63 HB -0.00 0.00 0.04 -0.04 1.89 1.89 1dskA4 ILE 63 HG12 0.01 0.00 0.01 -0.04 1.49 1.47 1dskA4 ILE 63 HG13 0.00 0.02 -0.06 -0.04 1.21 1.13 1dskA4 ILE 63 HG23 -0.00 0.00 -0.09 -0.04 0.93 0.79 1dskA4 ILE 63 HD13 -0.00 0.00 0.01 -0.04 0.88 0.86 1dskA4 LEU 64 H -0.01 0.53 0.05 -0.55 8.37 8.39 1dskA4 LEU 64 HA -0.02 0.11 0.53 -0.75 4.35 4.21 1dskA4 LEU 64 HB2 -0.04 0.05 0.03 -0.04 1.64 1.64 1dskA4 LEU 64 HB3 -0.04 -0.02 0.06 -0.04 1.64 1.59 1dskA4 LEU 64 HG -0.01 0.04 0.15 -0.04 1.64 1.77 1dskA4 LEU 64 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1dskA4 LEU 64 HD23 -0.01 0.01 0.00 -0.04 0.89 0.84 1dskA4 GLN 65 H -0.02 0.17 -0.49 -0.55 8.47 7.58 1dskA4 GLN 65 HA -0.14 -0.05 0.33 -0.75 4.36 3.75 1dskA4 GLN 65 HB2 0.00 0.19 0.04 -0.04 2.15 2.34 1dskA4 GLN 65 HB3 -0.13 -0.02 0.02 -0.04 2.02 1.85 1dskA4 GLN 65 HG2 -0.09 0.27 0.03 -0.04 2.40 2.58 1dskA4 GLN 65 HG3 -0.19 -0.06 -0.01 -0.04 2.39 2.09 1dskA4 GLN 65 HE21 -0.06 -0.01 -0.09 -0.04 6.97 6.77 1dskA4 GLN 65 HE22 -0.11 0.02 -0.08 -0.04 7.69 7.48 1dskA4 GLN 66 H 0.04 0.37 -0.70 -0.55 8.47 7.64 1dskA4 GLN 66 HA 0.23 0.06 0.47 -0.75 4.36 4.38 1dskA4 GLN 66 HB2 0.01 0.19 0.13 -0.04 2.15 2.44 1dskA4 GLN 66 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.96 1dskA4 GLN 66 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.34 1dskA4 GLN 66 HG3 0.04 0.11 0.05 -0.04 2.39 2.54 1dskA4 GLN 66 HE21 -0.00 0.17 0.12 -0.04 6.97 7.22 1dskA4 GLN 66 HE22 -0.01 -0.05 0.03 -0.04 7.69 7.62 1dskA4 LEU 67 H -0.02 0.50 -0.28 -0.55 8.37 8.02 1dskA4 LEU 67 HA -0.07 0.13 0.66 -0.75 4.35 4.31 1dskA4 LEU 67 HB2 -0.09 0.12 0.18 -0.04 1.64 1.81 1dskA4 LEU 67 HB3 -0.12 -0.03 0.05 -0.04 1.64 1.50 1dskA4 LEU 67 HG -0.04 0.00 -0.04 -0.04 1.64 1.53 1dskA4 LEU 67 HD13 -0.02 -0.04 0.09 -0.04 0.93 0.92 1dskA4 LEU 67 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.84 1dskA4 LEU 68 H -0.13 0.33 0.03 -0.55 8.37 8.05 1dskA4 LEU 68 HA -0.37 0.02 0.46 -0.75 4.35 3.71 1dskA4 LEU 68 HB2 -0.43 0.07 0.00 -0.04 1.64 1.25 1dskA4 LEU 68 HB3 -0.63 -0.01 0.06 -0.04 1.64 1.02 1dskA4 LEU 68 HG -0.16 0.13 -0.10 -0.04 1.64 1.47 1dskA4 LEU 68 HD13 -0.18 0.00 -0.08 -0.04 0.93 0.63 1dskA4 LEU 68 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 1dskA4 PHE 69 H -0.01 0.48 -0.57 -0.55 8.34 7.68 1dskA4 PHE 69 HA -0.07 -0.01 0.32 -0.75 4.62 4.11 1dskA4 PHE 69 HB2 -0.08 0.18 0.09 -0.04 3.15 3.31 1dskA4 PHE 69 HB3 -0.04 -0.02 -0.07 -0.04 3.06 2.89 1dskA4 PHE 69 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.09 1dskA4 PHE 69 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 1dskA4 PHE 69 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 1dskA4 ILE 70 H 0.02 0.33 -0.39 -0.55 8.25 7.66 1dskA4 ILE 70 HA 0.09 0.03 0.35 -0.75 4.18 3.89 1dskA4 ILE 70 HB -0.18 0.19 0.20 -0.04 1.89 2.07 1dskA4 ILE 70 HG12 -0.00 -0.02 0.07 -0.04 1.49 1.50 1dskA4 ILE 70 HG13 0.03 -0.04 0.06 -0.04 1.21 1.21 1dskA4 ILE 70 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.89 1dskA4 ILE 70 HD13 -0.03 -0.01 0.19 -0.04 0.88 0.99 1dskA4 HIS 71 H -0.19 0.29 -0.10 -0.55 8.41 7.87 1dskA4 HIS 71 HA 0.09 0.01 0.39 -0.75 4.63 4.37 1dskA4 HIS 71 HB2 0.04 0.10 0.16 -0.04 3.26 3.51 1dskA4 HIS 71 HB3 0.17 -0.02 0.05 -0.04 3.20 3.36 1dskA4 HIS 71 HD2 0.04 -0.04 -0.05 -0.04 6.97 6.87 1dskA4 HIS 71 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1dskA4 PHE 72 H 0.23 0.63 -0.22 -0.55 8.34 8.43 1dskA4 PHE 72 HA 0.02 0.03 0.56 -0.75 4.62 4.47 1dskA4 PHE 72 HB2 -0.07 0.13 0.05 -0.04 3.15 3.22 1dskA4 PHE 72 HB3 -0.04 -0.04 0.02 -0.04 3.06 2.96 1dskA4 PHE 72 HD2 -0.03 -0.06 -0.18 -0.04 7.28 6.98 1dskA4 PHE 72 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.28 1dskA4 PHE 72 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.23 1dskA4 ARG 73 H 0.20 0.42 -0.25 -0.55 8.46 8.27 1dskA4 ARG 73 HA 0.15 0.03 0.46 -0.75 4.34 4.23 1dskA4 ARG 73 HB2 0.21 0.07 0.06 -0.04 1.90 2.20 1dskA4 ARG 73 HB3 0.13 0.04 0.22 -0.04 1.80 2.15 1dskA4 ARG 73 HG2 0.09 -0.03 -0.05 -0.04 1.67 1.64 1dskA4 ARG 73 HG3 0.09 -0.02 -0.23 -0.04 1.67 1.47 1dskA4 ARG 73 HD2 0.16 0.01 -0.00 -0.04 3.22 3.35 1dskA4 ARG 73 HD3 0.09 -0.02 -0.02 -0.04 3.22 3.22 1dskA4 ILE 74 H 0.14 0.72 0.04 -0.55 8.25 8.59 1dskA4 ILE 74 HA 0.07 0.03 0.41 -0.75 4.18 3.94 1dskA4 ILE 74 HB 0.11 0.06 0.14 -0.04 1.89 2.17 1dskA4 ILE 74 HG12 0.07 -0.03 0.02 -0.04 1.49 1.51 1dskA4 ILE 74 HG13 0.10 0.15 0.11 -0.04 1.21 1.53 1dskA4 ILE 74 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.84 1dskA4 ILE 74 HD13 0.10 -0.02 -0.05 -0.04 0.88 0.87 1dskA4 GLY 75 H 0.10 0.49 -0.14 -0.55 8.43 8.32 1dskA4 GLY 75 HA2 -0.04 0.00 0.39 -0.51 4.01 3.85 1dskA4 GLY 75 HA3 -0.03 0.09 0.34 -0.51 4.01 3.90 1dskA4 CYS 76 H 0.05 0.41 -0.42 -0.55 8.50 7.99 1dskA4 CYS 76 HA 0.12 0.01 0.36 -0.75 4.58 4.32 1dskA4 CYS 76 HB2 0.07 0.28 0.08 -0.04 2.97 3.37 1dskA4 CYS 76 HB3 0.06 -0.25 0.13 -0.04 2.97 2.87 1dskA4 ARG 77 H 0.11 0.51 -0.92 -0.55 8.46 7.60 1dskA4 ARG 77 HA 0.07 0.06 0.75 -0.75 4.34 4.46 1dskA4 ARG 77 HB2 0.07 0.13 0.15 -0.04 1.90 2.21 1dskA4 ARG 77 HB3 0.07 0.02 0.10 -0.04 1.80 1.95 1dskA4 ARG 77 HG2 0.04 -0.03 0.01 -0.04 1.67 1.65 1dskA4 ARG 77 HG3 0.04 -0.02 0.09 -0.04 1.67 1.74 1dskA4 ARG 77 HD2 0.05 0.02 0.02 -0.04 3.22 3.26 1dskA4 ARG 77 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.20 1dskA4 HIS 78 H 0.23 0.35 0.10 -0.55 8.41 8.55 1dskA4 HIS 78 HA 0.00 0.04 0.36 -0.75 4.63 4.28 1dskA4 HIS 78 HB2 -0.00 -0.00 0.11 -0.04 3.26 3.33 1dskA4 HIS 78 HB3 0.00 0.05 0.19 -0.04 3.20 3.40 1dskA4 HIS 78 HD2 -0.00 -0.11 -0.10 -0.04 6.97 6.71 1dskA4 HIS 78 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.62 1dskA4 SER 79 H -0.16 0.01 -0.78 -0.55 8.46 6.99 1dskA4 SER 79 HA -0.19 0.17 0.59 -0.75 4.49 4.30 1dskA4 SER 79 HB2 -0.57 0.07 -0.15 -0.04 3.95 3.25 1dskA4 SER 79 HB3 -0.73 -0.05 -0.08 -0.04 3.93 3.03 1dskA4 ARG 80 H -0.04 0.60 -0.08 -0.55 8.46 8.39 1dskA4 ARG 80 HA 0.02 0.18 0.56 -0.75 4.34 4.35 1dskA4 ARG 80 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 1dskA4 ARG 80 HB3 -0.02 0.06 0.03 -0.04 1.80 1.83 1dskA4 ARG 80 HG2 0.01 -0.15 0.13 -0.04 1.67 1.62 1dskA4 ARG 80 HG3 0.02 0.03 0.11 -0.04 1.67 1.79 1dskA4 ARG 80 HD2 0.00 0.02 0.03 -0.04 3.22 3.24 1dskA4 ARG 80 HD3 -0.00 0.01 0.04 -0.04 3.22 3.22 1dskA4 ILE 81 H 0.05 0.43 -0.09 -0.55 8.25 8.09 1dskA4 ILE 81 HA 0.01 0.13 0.34 -0.75 4.18 3.90 1dskA4 ILE 81 HB 0.06 -0.00 0.08 -0.04 1.89 1.98 1dskA4 ILE 81 HG12 0.20 -0.06 -0.08 -0.04 1.49 1.51 1dskA4 ILE 81 HG13 0.21 0.02 -0.04 -0.04 1.21 1.35 1dskA4 ILE 81 HG23 0.02 -0.01 0.01 -0.04 0.93 0.91 1dskA4 ILE 81 HD13 0.08 0.05 -0.09 -0.04 0.88 0.88 1dskA4 GLY 82 H 0.03 0.11 -0.86 -0.55 8.43 7.17 1dskA4 GLY 82 HA2 0.03 -0.02 0.33 -0.51 4.01 3.84 1dskA4 GLY 82 HA3 0.03 0.06 0.25 -0.51 4.01 3.84 1dskA4 VAL 83 H 0.01 0.54 -0.47 -0.55 8.24 7.76 1dskA4 VAL 83 HA 0.01 0.02 0.37 -0.75 4.13 3.77 1dskA4 VAL 83 HB -0.00 0.03 0.05 -0.04 2.12 2.15 1dskA4 VAL 83 HG13 -0.00 -0.02 0.02 -0.04 0.97 0.93 1dskA4 VAL 83 HG23 -0.00 0.07 0.10 -0.04 0.95 1.08 1dskA4 THR 84 H 0.01 0.59 -0.39 -0.55 8.28 7.94 1dskA4 THR 84 HA 0.01 0.15 0.65 -0.75 4.39 4.44 1dskA4 THR 84 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 1dskA4 THR 84 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 1dskA4 ARG 85 H 0.02 0.52 -0.34 -0.55 8.46 8.10 1dskA4 ARG 85 HA 0.03 -0.07 0.32 -0.75 4.34 3.87 1dskA4 ARG 85 HB2 0.02 0.12 0.07 -0.04 1.90 2.08 1dskA4 ARG 85 HB3 0.02 0.02 0.02 -0.04 1.80 1.81 1dskA4 ARG 85 HG2 0.03 0.00 -0.03 -0.04 1.67 1.63 1dskA4 ARG 85 HG3 0.03 -0.04 0.03 -0.04 1.67 1.65 1dskA4 ARG 85 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1dskA4 ARG 85 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1dskA4 GLN 86 H 0.02 0.01 -0.18 -0.55 8.47 7.77 1dskA4 GLN 86 HA 0.01 -0.03 0.15 -0.75 4.36 3.75 1dskA4 GLN 86 HB2 0.03 -0.07 -0.18 -0.04 2.15 1.88 1dskA4 GLN 86 HB3 0.02 0.23 0.05 -0.04 2.02 2.28 1dskA4 GLN 86 HG2 0.01 0.02 0.06 -0.04 2.40 2.45 1dskA4 GLN 86 HG3 0.01 -0.04 0.03 -0.04 2.39 2.35 1dskA4 GLN 86 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.90 1dskA4 GLN 86 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64