============================================================================= 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 -11.464 7.131 -1.519 -99.200 -91.000 HIS 13 0.900 -8.064 7.818 -10.773 -99.200 -91.000 PHE 14 1.000 -10.519 1.286 -9.303 -99.200 -91.000 HIS 20 0.900 -21.259 3.921 -14.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA20 ALA 59 HA -0.00 0.02 0.13 -0.75 4.34 3.73 1dskA20 ALA 59 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1dskA20 ILE 60 H 0.00 0.31 0.11 -0.55 8.25 8.13 1dskA20 ILE 60 HA 0.01 0.02 0.48 -0.75 4.18 3.93 1dskA20 ILE 60 HB 0.01 -0.01 0.14 -0.04 1.89 1.99 1dskA20 ILE 60 HG12 0.00 0.06 0.15 -0.04 1.49 1.66 1dskA20 ILE 60 HG13 0.01 0.04 0.07 -0.04 1.21 1.29 1dskA20 ILE 60 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 1dskA20 ILE 60 HD13 0.01 0.01 0.05 -0.04 0.88 0.90 1dskA20 ILE 61 H 0.00 0.15 -0.23 -0.55 8.25 7.62 1dskA20 ILE 61 HA 0.01 0.08 0.34 -0.75 4.18 3.85 1dskA20 ILE 61 HB 0.00 0.06 0.13 -0.04 1.89 2.04 1dskA20 ILE 61 HG12 0.00 -0.03 -0.12 -0.04 1.49 1.30 1dskA20 ILE 61 HG13 -0.00 0.06 -0.02 -0.04 1.21 1.21 1dskA20 ILE 61 HG23 0.01 0.01 0.03 -0.04 0.93 0.94 1dskA20 ILE 61 HD13 0.00 -0.00 0.03 -0.04 0.88 0.86 1dskA20 ARG 62 H 0.00 0.26 -1.00 -0.55 8.46 7.17 1dskA20 ARG 62 HA -0.00 0.10 0.72 -0.75 4.34 4.40 1dskA20 ARG 62 HB2 -0.01 -0.04 -0.20 -0.04 1.90 1.61 1dskA20 ARG 62 HB3 -0.01 0.08 0.03 -0.04 1.80 1.86 1dskA20 ARG 62 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.53 1dskA20 ARG 62 HG3 -0.02 0.02 0.07 -0.04 1.67 1.69 1dskA20 ARG 62 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.12 1dskA20 ARG 62 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.13 1dskA20 ILE 63 H 0.00 0.56 0.24 -0.55 8.25 8.50 1dskA20 ILE 63 HA 0.00 0.09 0.43 -0.75 4.18 3.94 1dskA20 ILE 63 HB 0.01 -0.02 0.18 -0.04 1.89 2.01 1dskA20 ILE 63 HG12 -0.00 -0.01 -0.01 -0.04 1.49 1.43 1dskA20 ILE 63 HG13 0.00 0.11 -0.13 -0.04 1.21 1.15 1dskA20 ILE 63 HG23 0.01 0.00 -0.07 -0.04 0.93 0.82 1dskA20 ILE 63 HD13 0.00 0.00 -0.03 -0.04 0.88 0.82 1dskA20 LEU 64 H 0.02 0.47 0.10 -0.55 8.37 8.41 1dskA20 LEU 64 HA 0.03 0.08 0.47 -0.75 4.35 4.18 1dskA20 LEU 64 HB2 0.03 0.04 0.04 -0.04 1.64 1.71 1dskA20 LEU 64 HB3 0.04 -0.01 0.06 -0.04 1.64 1.69 1dskA20 LEU 64 HG 0.02 0.05 0.16 -0.04 1.64 1.83 1dskA20 LEU 64 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 1dskA20 LEU 64 HD23 0.02 0.00 0.01 -0.04 0.89 0.89 1dskA20 GLN 65 H 0.03 0.15 -0.53 -0.55 8.47 7.57 1dskA20 GLN 65 HA 0.08 -0.01 0.29 -0.75 4.36 3.97 1dskA20 GLN 65 HB2 0.01 0.25 0.03 -0.04 2.15 2.40 1dskA20 GLN 65 HB3 0.03 -0.01 0.04 -0.04 2.02 2.04 1dskA20 GLN 65 HG2 0.01 0.31 -0.01 -0.04 2.40 2.67 1dskA20 GLN 65 HG3 0.04 -0.03 -0.01 -0.04 2.39 2.35 1dskA20 GLN 65 HE21 0.04 -0.01 -0.10 -0.04 6.97 6.86 1dskA20 GLN 65 HE22 0.05 0.04 -0.10 -0.04 7.69 7.64 1dskA20 GLN 66 H 0.03 0.41 -0.61 -0.55 8.47 7.76 1dskA20 GLN 66 HA 0.09 0.08 0.49 -0.75 4.36 4.25 1dskA20 GLN 66 HB2 0.02 0.19 0.15 -0.04 2.15 2.47 1dskA20 GLN 66 HB3 0.04 -0.03 0.04 -0.04 2.02 2.02 1dskA20 GLN 66 HG2 -0.04 -0.04 0.03 -0.04 2.40 2.31 1dskA20 GLN 66 HG3 -0.01 0.18 0.08 -0.04 2.39 2.60 1dskA20 GLN 66 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1dskA20 GLN 66 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.62 1dskA20 LEU 67 H 0.01 0.45 -0.10 -0.55 8.37 8.18 1dskA20 LEU 67 HA -0.18 0.11 0.54 -0.75 4.35 4.05 1dskA20 LEU 67 HB2 -0.02 0.12 0.21 -0.04 1.64 1.90 1dskA20 LEU 67 HB3 -0.11 -0.01 0.05 -0.04 1.64 1.54 1dskA20 LEU 67 HG -0.02 -0.00 0.02 -0.04 1.64 1.59 1dskA20 LEU 67 HD13 0.01 -0.04 0.12 -0.04 0.93 0.98 1dskA20 LEU 67 HD23 0.04 0.00 0.03 -0.04 0.89 0.92 1dskA20 LEU 68 H 0.01 0.41 -0.02 -0.55 8.37 8.22 1dskA20 LEU 68 HA -0.01 0.04 0.41 -0.75 4.35 4.04 1dskA20 LEU 68 HB2 0.21 0.10 0.05 -0.04 1.64 1.95 1dskA20 LEU 68 HB3 0.49 0.01 0.01 -0.04 1.64 2.11 1dskA20 LEU 68 HG 0.10 0.20 0.00 -0.04 1.64 1.90 1dskA20 LEU 68 HD13 0.14 -0.00 -0.10 -0.04 0.93 0.93 1dskA20 LEU 68 HD23 0.19 -0.00 -0.04 -0.04 0.89 0.99 1dskA20 PHE 69 H 0.17 0.40 -0.47 -0.55 8.34 7.88 1dskA20 PHE 69 HA 0.10 0.00 0.37 -0.75 4.62 4.33 1dskA20 PHE 69 HB2 0.02 0.10 0.16 -0.04 3.15 3.39 1dskA20 PHE 69 HB3 -0.02 0.18 0.19 -0.04 3.06 3.37 1dskA20 PHE 69 HD2 0.01 0.03 0.02 -0.04 7.28 7.30 1dskA20 PHE 69 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1dskA20 PHE 69 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1dskA20 ILE 70 H -0.05 0.38 -0.40 -0.55 8.25 7.62 1dskA20 ILE 70 HA -0.35 0.02 0.45 -0.75 4.18 3.55 1dskA20 ILE 70 HB -0.28 0.16 0.25 -0.04 1.89 1.98 1dskA20 ILE 70 HG12 -0.07 -0.06 0.04 -0.04 1.49 1.36 1dskA20 ILE 70 HG13 0.09 0.30 0.17 -0.04 1.21 1.73 1dskA20 ILE 70 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1dskA20 ILE 70 HD13 0.02 -0.02 0.04 -0.04 0.88 0.88 1dskA20 HIS 71 H -0.39 0.64 -0.04 -0.55 8.41 8.08 1dskA20 HIS 71 HA -0.18 0.02 0.44 -0.75 4.63 4.16 1dskA20 HIS 71 HB2 -0.45 0.03 0.14 -0.04 3.26 2.94 1dskA20 HIS 71 HB3 -0.40 -0.03 0.07 -0.04 3.20 2.79 1dskA20 HIS 71 HD2 -0.10 -0.04 -0.10 -0.04 6.97 6.68 1dskA20 HIS 71 HE1 -0.04 -0.04 -0.04 -0.04 7.75 7.59 1dskA20 PHE 72 H -0.01 0.68 -0.20 -0.55 8.34 8.26 1dskA20 PHE 72 HA 0.01 0.03 0.76 -0.75 4.62 4.68 1dskA20 PHE 72 HB2 0.01 0.13 0.06 -0.04 3.15 3.31 1dskA20 PHE 72 HB3 0.01 -0.05 0.01 -0.04 3.06 2.99 1dskA20 PHE 72 HD2 0.04 0.00 -0.04 -0.04 7.28 7.24 1dskA20 PHE 72 HE2 0.04 -0.01 -0.04 -0.04 7.38 7.33 1dskA20 PHE 72 HZ 0.04 0.02 -0.04 -0.04 7.32 7.30 1dskA20 ARG 73 H -0.12 0.58 -0.01 -0.55 8.46 8.36 1dskA20 ARG 73 HA -0.07 0.02 0.44 -0.75 4.34 3.98 1dskA20 ARG 73 HB2 -0.86 0.03 0.16 -0.04 1.90 1.19 1dskA20 ARG 73 HB3 -0.56 -0.03 0.21 -0.04 1.80 1.38 1dskA20 ARG 73 HG2 -0.14 -0.03 0.04 -0.04 1.67 1.50 1dskA20 ARG 73 HG3 -0.39 -0.03 -0.01 -0.04 1.67 1.21 1dskA20 ARG 73 HD2 -0.12 0.04 -0.58 -0.04 3.22 2.52 1dskA20 ARG 73 HD3 -0.08 -0.03 -0.09 -0.04 3.22 2.98 1dskA20 ILE 74 H -0.13 0.60 -0.03 -0.55 8.25 8.14 1dskA20 ILE 74 HA -0.04 0.06 0.48 -0.75 4.18 3.93 1dskA20 ILE 74 HB -0.04 0.09 0.16 -0.04 1.89 2.07 1dskA20 ILE 74 HG12 -0.06 -0.04 0.03 -0.04 1.49 1.39 1dskA20 ILE 74 HG13 -0.12 0.04 0.17 -0.04 1.21 1.26 1dskA20 ILE 74 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1dskA20 ILE 74 HD13 -0.02 -0.02 0.00 -0.04 0.88 0.80 1dskA20 GLY 75 H -0.04 0.29 -0.34 -0.55 8.43 7.80 1dskA20 GLY 75 HA2 -0.01 0.01 0.41 -0.51 4.01 3.91 1dskA20 GLY 75 HA3 -0.02 0.20 0.43 -0.51 4.01 4.10 1dskA20 CYS 76 H 0.09 0.66 -0.03 -0.55 8.50 8.68 1dskA20 CYS 76 HA 0.13 -0.20 0.51 -0.75 4.58 4.27 1dskA20 CYS 76 HB2 0.08 0.29 0.11 -0.04 2.97 3.42 1dskA20 CYS 76 HB3 0.07 -0.11 0.18 -0.04 2.97 3.06 1dskA20 ARG 77 H 0.05 0.31 -0.97 -0.55 8.46 7.30 1dskA20 ARG 77 HA 0.01 0.06 0.61 -0.75 4.34 4.27 1dskA20 ARG 77 HB2 0.00 0.26 0.16 -0.04 1.90 2.28 1dskA20 ARG 77 HB3 0.02 0.17 0.12 -0.04 1.80 2.06 1dskA20 ARG 77 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1dskA20 ARG 77 HG3 0.00 -0.05 0.09 -0.04 1.67 1.67 1dskA20 ARG 77 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1dskA20 ARG 77 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 1dskA20 HIS 78 H 0.14 0.42 -0.12 -0.55 8.41 8.30 1dskA20 HIS 78 HA -0.00 0.07 0.48 -0.75 4.63 4.42 1dskA20 HIS 78 HB2 -0.01 -0.03 0.12 -0.04 3.26 3.30 1dskA20 HIS 78 HB3 -0.01 0.21 0.24 -0.04 3.20 3.60 1dskA20 HIS 78 HD2 0.01 -0.04 0.00 -0.04 6.97 6.90 1dskA20 HIS 78 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.62 1dskA20 SER 79 H -0.18 -0.00 -0.26 -0.55 8.46 7.47 1dskA20 SER 79 HA -0.22 0.13 0.28 -0.75 4.49 3.93 1dskA20 SER 79 HB2 -0.66 0.22 -0.11 -0.04 3.95 3.36 1dskA20 SER 79 HB3 -0.73 -0.09 -0.06 -0.04 3.93 3.00 1dskA20 ARG 80 H -0.05 0.50 0.08 -0.55 8.46 8.45 1dskA20 ARG 80 HA 0.03 0.09 0.52 -0.75 4.34 4.22 1dskA20 ARG 80 HB2 -0.01 0.08 0.05 -0.04 1.90 1.98 1dskA20 ARG 80 HB3 -0.02 0.08 -0.01 -0.04 1.80 1.81 1dskA20 ARG 80 HG2 0.01 -0.17 0.13 -0.04 1.67 1.60 1dskA20 ARG 80 HG3 0.02 0.03 0.09 -0.04 1.67 1.77 1dskA20 ARG 80 HD2 0.00 0.04 0.02 -0.04 3.22 3.23 1dskA20 ARG 80 HD3 -0.00 0.01 0.03 -0.04 3.22 3.21 1dskA20 ILE 81 H 0.11 0.13 -0.14 -0.55 8.25 7.80 1dskA20 ILE 81 HA 0.08 0.12 0.36 -0.75 4.18 3.98 1dskA20 ILE 81 HB 0.14 0.00 0.01 -0.04 1.89 2.00 1dskA20 ILE 81 HG12 0.36 -0.04 -0.07 -0.04 1.49 1.70 1dskA20 ILE 81 HG13 0.14 0.06 -0.02 -0.04 1.21 1.34 1dskA20 ILE 81 HG23 0.08 0.00 -0.03 -0.04 0.93 0.94 1dskA20 ILE 81 HD13 0.23 0.02 -0.01 -0.04 0.88 1.08 1dskA20 GLY 82 H 0.08 0.02 -0.66 -0.55 8.43 7.32 1dskA20 GLY 82 HA2 0.05 0.06 0.24 -0.51 4.01 3.85 1dskA20 GLY 82 HA3 0.03 0.04 0.20 -0.51 4.01 3.77 1dskA20 VAL 83 H 0.03 0.48 -0.42 -0.55 8.24 7.77 1dskA20 VAL 83 HA 0.01 0.06 0.44 -0.75 4.13 3.87 1dskA20 VAL 83 HB 0.01 0.00 0.12 -0.04 2.12 2.21 1dskA20 VAL 83 HG13 0.01 0.04 -0.01 -0.04 0.97 0.97 1dskA20 VAL 83 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1dskA20 THR 84 H 0.03 0.44 -0.19 -0.55 8.28 8.01 1dskA20 THR 84 HA 0.02 0.20 0.83 -0.75 4.39 4.68 1dskA20 THR 84 HB 0.02 -0.11 0.02 -0.04 4.32 4.20 1dskA20 THR 84 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 1dskA20 ARG 85 H 0.04 0.31 0.24 -0.55 8.46 8.50 1dskA20 ARG 85 HA 0.05 -0.05 0.25 -0.75 4.34 3.84 1dskA20 ARG 85 HB2 0.07 -0.04 -0.27 -0.04 1.90 1.62 1dskA20 ARG 85 HB3 0.04 0.14 -0.16 -0.04 1.80 1.78 1dskA20 ARG 85 HG2 0.08 0.04 0.13 -0.04 1.67 1.88 1dskA20 ARG 85 HG3 0.11 -0.07 -0.02 -0.04 1.67 1.65 1dskA20 ARG 85 HD2 0.19 -0.07 -0.07 -0.04 3.22 3.23 1dskA20 ARG 85 HD3 0.09 0.05 -0.04 -0.04 3.22 3.27 1dskA20 GLN 86 H 0.03 -0.06 -0.81 -0.55 8.47 7.08 1dskA20 GLN 86 HA 0.02 0.20 0.48 -0.75 4.36 4.31 1dskA20 GLN 86 HB2 0.02 0.16 -0.03 -0.04 2.15 2.25 1dskA20 GLN 86 HB3 0.02 -0.05 0.00 -0.04 2.02 1.94 1dskA20 GLN 86 HG2 0.01 0.03 0.02 -0.04 2.40 2.42 1dskA20 GLN 86 HG3 0.01 -0.01 0.01 -0.04 2.39 2.36 1dskA20 GLN 86 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1dskA20 GLN 86 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64