============================================================================= 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 -9.847 3.753 -1.260 -99.200 -91.000 HIS 13 0.900 -8.243 9.270 -10.637 -99.200 -91.000 PHE 14 1.000 -12.192 0.351 -7.324 -99.200 -91.000 HIS 20 0.900 -19.664 2.177 -13.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA1 ALA 59 HA -0.00 0.01 0.15 -0.75 4.34 3.75 1dskA1 ALA 59 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 1dskA1 ILE 60 H -0.00 0.32 0.12 -0.55 8.25 8.15 1dskA1 ILE 60 HA -0.00 0.01 0.49 -0.75 4.18 3.93 1dskA1 ILE 60 HB -0.00 0.08 0.17 -0.04 1.89 2.09 1dskA1 ILE 60 HG12 -0.00 0.06 0.03 -0.04 1.49 1.53 1dskA1 ILE 60 HG13 -0.00 -0.03 -0.05 -0.04 1.21 1.09 1dskA1 ILE 60 HG23 -0.00 0.03 0.03 -0.04 0.93 0.94 1dskA1 ILE 60 HD13 -0.00 -0.01 0.09 -0.04 0.88 0.92 1dskA1 ILE 61 H -0.00 0.14 -0.37 -0.55 8.25 7.46 1dskA1 ILE 61 HA -0.01 0.11 0.40 -0.75 4.18 3.92 1dskA1 ILE 61 HB -0.01 0.06 0.14 -0.04 1.89 2.04 1dskA1 ILE 61 HG12 -0.00 -0.00 -0.14 -0.04 1.49 1.30 1dskA1 ILE 61 HG13 -0.01 0.06 -0.02 -0.04 1.21 1.20 1dskA1 ILE 61 HG23 -0.01 0.01 0.00 -0.04 0.93 0.89 1dskA1 ILE 61 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.84 1dskA1 ARG 62 H 0.00 0.26 -0.89 -0.55 8.46 7.28 1dskA1 ARG 62 HA 0.03 0.14 0.75 -0.75 4.34 4.51 1dskA1 ARG 62 HB2 0.00 0.11 0.10 -0.04 1.90 2.08 1dskA1 ARG 62 HB3 0.01 -0.00 -0.01 -0.04 1.80 1.75 1dskA1 ARG 62 HG2 0.01 -0.14 -0.43 -0.04 1.67 1.06 1dskA1 ARG 62 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 1dskA1 ARG 62 HD2 0.03 0.14 0.04 -0.04 3.22 3.40 1dskA1 ARG 62 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.12 1dskA1 ILE 63 H 0.00 0.59 0.21 -0.55 8.25 8.50 1dskA1 ILE 63 HA -0.00 0.09 0.39 -0.75 4.18 3.91 1dskA1 ILE 63 HB -0.00 -0.04 0.22 -0.04 1.89 2.02 1dskA1 ILE 63 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.46 1dskA1 ILE 63 HG13 -0.00 0.14 -0.06 -0.04 1.21 1.24 1dskA1 ILE 63 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 1dskA1 ILE 63 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 1dskA1 LEU 64 H 0.00 0.44 0.08 -0.55 8.37 8.35 1dskA1 LEU 64 HA -0.00 0.08 0.46 -0.75 4.35 4.13 1dskA1 LEU 64 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 1dskA1 LEU 64 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 1dskA1 LEU 64 HG -0.00 0.11 0.20 -0.04 1.64 1.91 1dskA1 LEU 64 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 1dskA1 LEU 64 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87 1dskA1 GLN 65 H 0.01 0.12 -0.67 -0.55 8.47 7.39 1dskA1 GLN 65 HA 0.02 -0.04 0.32 -0.75 4.36 3.90 1dskA1 GLN 65 HB2 0.06 0.12 -0.02 -0.04 2.15 2.27 1dskA1 GLN 65 HB3 0.14 -0.01 0.02 -0.04 2.02 2.13 1dskA1 GLN 65 HG2 -0.01 0.29 -0.00 -0.04 2.40 2.64 1dskA1 GLN 65 HG3 -0.05 -0.05 -0.03 -0.04 2.39 2.22 1dskA1 GLN 65 HE21 -0.02 -0.00 -0.08 -0.04 6.97 6.83 1dskA1 GLN 65 HE22 -0.04 0.03 -0.09 -0.04 7.69 7.55 1dskA1 GLN 66 H 0.03 0.53 -0.50 -0.55 8.47 7.98 1dskA1 GLN 66 HA 0.06 0.07 0.56 -0.75 4.36 4.29 1dskA1 GLN 66 HB2 -0.00 0.25 0.20 -0.04 2.15 2.56 1dskA1 GLN 66 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.93 1dskA1 GLN 66 HG2 -0.08 -0.03 0.05 -0.04 2.40 2.29 1dskA1 GLN 66 HG3 -0.02 0.08 0.02 -0.04 2.39 2.43 1dskA1 GLN 66 HE21 -0.01 0.09 0.09 -0.04 6.97 7.10 1dskA1 GLN 66 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.61 1dskA1 LEU 67 H 0.00 0.39 -0.27 -0.55 8.37 7.94 1dskA1 LEU 67 HA -0.07 0.12 0.66 -0.75 4.35 4.30 1dskA1 LEU 67 HB2 -0.06 0.15 0.24 -0.04 1.64 1.93 1dskA1 LEU 67 HB3 -0.13 -0.04 0.05 -0.04 1.64 1.49 1dskA1 LEU 67 HG -0.03 0.00 -0.03 -0.04 1.64 1.55 1dskA1 LEU 67 HD13 -0.01 -0.04 0.07 -0.04 0.93 0.92 1dskA1 LEU 67 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.86 1dskA1 LEU 68 H -0.04 0.67 0.17 -0.55 8.37 8.63 1dskA1 LEU 68 HA -0.13 0.01 0.39 -0.75 4.35 3.86 1dskA1 LEU 68 HB2 -0.06 0.06 -0.02 -0.04 1.64 1.57 1dskA1 LEU 68 HB3 -0.04 0.00 0.02 -0.04 1.64 1.57 1dskA1 LEU 68 HG -0.03 0.19 -0.22 -0.04 1.64 1.54 1dskA1 LEU 68 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.76 1dskA1 LEU 68 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1dskA1 PHE 69 H 0.13 0.46 -0.64 -0.55 8.34 7.74 1dskA1 PHE 69 HA 0.06 -0.01 0.35 -0.75 4.62 4.26 1dskA1 PHE 69 HB2 -0.02 0.20 0.18 -0.04 3.15 3.47 1dskA1 PHE 69 HB3 0.01 -0.01 -0.05 -0.04 3.06 2.97 1dskA1 PHE 69 HD2 0.02 0.06 -0.02 -0.04 7.28 7.29 1dskA1 PHE 69 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.33 1dskA1 PHE 69 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.28 1dskA1 ILE 70 H 0.08 0.40 -0.45 -0.55 8.25 7.73 1dskA1 ILE 70 HA 0.13 0.01 0.43 -0.75 4.18 4.00 1dskA1 ILE 70 HB -0.10 0.16 0.21 -0.04 1.89 2.11 1dskA1 ILE 70 HG12 0.03 0.26 0.23 -0.04 1.49 1.96 1dskA1 ILE 70 HG13 0.03 -0.04 0.10 -0.04 1.21 1.26 1dskA1 ILE 70 HG23 0.14 -0.02 -0.04 -0.04 0.93 0.96 1dskA1 ILE 70 HD13 0.09 -0.03 -0.02 -0.04 0.88 0.88 1dskA1 HIS 71 H -0.07 0.38 -0.04 -0.55 8.41 8.13 1dskA1 HIS 71 HA 0.02 0.04 0.40 -0.75 4.63 4.34 1dskA1 HIS 71 HB2 0.05 0.05 0.08 -0.04 3.26 3.40 1dskA1 HIS 71 HB3 0.03 -0.01 0.07 -0.04 3.20 3.24 1dskA1 HIS 71 HD2 0.03 -0.06 -0.21 -0.04 6.97 6.69 1dskA1 HIS 71 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 1dskA1 PHE 72 H 0.20 0.41 -0.53 -0.55 8.34 7.87 1dskA1 PHE 72 HA -0.04 0.07 0.60 -0.75 4.62 4.51 1dskA1 PHE 72 HB2 -0.11 0.04 0.02 -0.04 3.15 3.06 1dskA1 PHE 72 HB3 -0.18 0.12 0.13 -0.04 3.06 3.09 1dskA1 PHE 72 HD2 -0.16 0.02 -0.04 -0.04 7.28 7.05 1dskA1 PHE 72 HE2 -0.09 0.01 -0.04 -0.04 7.38 7.22 1dskA1 PHE 72 HZ -0.06 0.01 -0.05 -0.04 7.32 7.18 1dskA1 ARG 73 H 0.14 0.60 0.01 -0.55 8.46 8.67 1dskA1 ARG 73 HA -0.05 0.01 0.37 -0.75 4.34 3.91 1dskA1 ARG 73 HB2 0.18 0.10 0.17 -0.04 1.90 2.31 1dskA1 ARG 73 HB3 0.11 0.00 0.27 -0.04 1.80 2.14 1dskA1 ARG 73 HG2 0.04 -0.01 -0.27 -0.04 1.67 1.40 1dskA1 ARG 73 HG3 0.07 -0.03 -0.00 -0.04 1.67 1.66 1dskA1 ARG 73 HD2 0.13 0.01 -0.01 -0.04 3.22 3.31 1dskA1 ARG 73 HD3 0.08 -0.00 -0.01 -0.04 3.22 3.25 1dskA1 ILE 74 H 0.06 0.68 0.09 -0.55 8.25 8.52 1dskA1 ILE 74 HA 0.00 0.00 0.33 -0.75 4.18 3.76 1dskA1 ILE 74 HB 0.04 0.05 0.04 -0.04 1.89 1.99 1dskA1 ILE 74 HG12 0.04 -0.04 0.05 -0.04 1.49 1.50 1dskA1 ILE 74 HG13 0.07 0.11 0.16 -0.04 1.21 1.51 1dskA1 ILE 74 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.87 1dskA1 ILE 74 HD13 0.07 -0.02 -0.02 -0.04 0.88 0.87 1dskA1 GLY 75 H -0.07 0.12 -1.07 -0.55 8.43 6.87 1dskA1 GLY 75 HA2 -0.19 0.04 0.53 -0.51 4.01 3.88 1dskA1 GLY 75 HA3 -0.20 0.14 0.34 -0.51 4.01 3.77 1dskA1 CYS 76 H -0.34 0.82 0.17 -0.55 8.50 8.61 1dskA1 CYS 76 HA -0.09 0.03 0.34 -0.75 4.58 4.09 1dskA1 CYS 76 HB2 -0.27 0.10 0.08 -0.04 2.97 2.84 1dskA1 CYS 76 HB3 -0.18 -0.21 0.11 -0.04 2.97 2.66 1dskA1 ARG 77 H -0.05 0.29 -1.29 -0.55 8.46 6.85 1dskA1 ARG 77 HA 0.02 -0.02 0.65 -0.75 4.34 4.24 1dskA1 ARG 77 HB2 0.00 0.23 0.02 -0.04 1.90 2.11 1dskA1 ARG 77 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 1dskA1 ARG 77 HG2 0.01 -0.08 -0.00 -0.04 1.67 1.56 1dskA1 ARG 77 HG3 -0.01 0.21 -0.10 -0.04 1.67 1.73 1dskA1 ARG 77 HD2 0.01 -0.00 -0.10 -0.04 3.22 3.09 1dskA1 ARG 77 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1dskA1 HIS 78 H 0.17 0.71 0.05 -0.55 8.41 8.79 1dskA1 HIS 78 HA -0.02 0.02 0.37 -0.75 4.63 4.25 1dskA1 HIS 78 HB2 -0.03 -0.05 0.12 -0.04 3.26 3.27 1dskA1 HIS 78 HB3 -0.03 0.08 0.23 -0.04 3.20 3.43 1dskA1 HIS 78 HD2 -0.07 -0.28 -0.23 -0.04 6.97 6.35 1dskA1 HIS 78 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.60 1dskA1 SER 79 H 0.07 0.01 -0.89 -0.55 8.46 7.11 1dskA1 SER 79 HA -0.10 0.11 0.40 -0.75 4.49 4.16 1dskA1 SER 79 HB2 -0.32 0.14 -0.11 -0.04 3.95 3.62 1dskA1 SER 79 HB3 -0.52 -0.04 -0.11 -0.04 3.93 3.22 1dskA1 ARG 80 H -0.00 0.29 -0.02 -0.55 8.46 8.18 1dskA1 ARG 80 HA -0.00 0.07 0.46 -0.75 4.34 4.11 1dskA1 ARG 80 HB2 -0.01 0.04 0.06 -0.04 1.90 1.95 1dskA1 ARG 80 HB3 -0.02 0.07 -0.00 -0.04 1.80 1.81 1dskA1 ARG 80 HG2 -0.00 -0.09 0.08 -0.04 1.67 1.62 1dskA1 ARG 80 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 1dskA1 ARG 80 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 1dskA1 ARG 80 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1dskA1 ILE 81 H 0.01 0.58 0.00 -0.55 8.25 8.29 1dskA1 ILE 81 HA -0.02 0.14 0.37 -0.75 4.18 3.92 1dskA1 ILE 81 HB -0.02 -0.03 0.12 -0.04 1.89 1.92 1dskA1 ILE 81 HG12 0.23 0.00 -0.02 -0.04 1.49 1.66 1dskA1 ILE 81 HG13 0.03 0.12 0.04 -0.04 1.21 1.36 1dskA1 ILE 81 HG23 -0.00 0.08 -0.23 -0.04 0.93 0.74 1dskA1 ILE 81 HD13 -0.10 0.06 -0.23 -0.04 0.88 0.56 1dskA1 GLY 82 H -0.02 0.09 -0.60 -0.55 8.43 7.36 1dskA1 GLY 82 HA2 0.01 0.02 0.20 -0.51 4.01 3.72 1dskA1 GLY 82 HA3 0.00 0.03 0.17 -0.51 4.01 3.71 1dskA1 VAL 83 H -0.00 0.24 -0.80 -0.55 8.24 7.13 1dskA1 VAL 83 HA 0.01 0.04 0.44 -0.75 4.13 3.87 1dskA1 VAL 83 HB -0.00 -0.06 0.13 -0.04 2.12 2.15 1dskA1 VAL 83 HG13 0.00 -0.01 0.00 -0.04 0.97 0.92 1dskA1 VAL 83 HG23 -0.00 0.06 0.05 -0.04 0.95 1.02 1dskA1 THR 84 H 0.01 0.60 -0.03 -0.55 8.28 8.31 1dskA1 THR 84 HA 0.02 0.01 0.22 -0.75 4.39 3.89 1dskA1 THR 84 HB 0.02 0.21 0.44 -0.04 4.32 4.94 1dskA1 THR 84 HG23 0.01 -0.04 -0.24 -0.04 1.22 0.91 1dskA1 ARG 85 H 0.01 0.12 0.00 -0.55 8.46 8.03 1dskA1 ARG 85 HA 0.01 0.02 0.39 -0.75 4.34 4.00 1dskA1 ARG 85 HB2 -0.00 0.03 0.22 -0.04 1.90 2.10 1dskA1 ARG 85 HB3 -0.00 0.03 0.10 -0.04 1.80 1.88 1dskA1 ARG 85 HG2 0.00 0.01 0.02 -0.04 1.67 1.65 1dskA1 ARG 85 HG3 0.00 -0.01 0.04 -0.04 1.67 1.65 1dskA1 ARG 85 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1dskA1 ARG 85 HD3 -0.01 0.02 0.04 -0.04 3.22 3.23 1dskA1 GLN 86 H 0.02 0.33 0.37 -0.55 8.47 8.65 1dskA1 GLN 86 HA 0.03 0.02 0.20 -0.75 4.36 3.86 1dskA1 GLN 86 HB2 0.03 0.22 0.22 -0.04 2.15 2.57 1dskA1 GLN 86 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 1dskA1 GLN 86 HG2 0.02 -0.01 -0.06 -0.04 2.40 2.31 1dskA1 GLN 86 HG3 0.01 -0.12 -0.50 -0.04 2.39 1.74 1dskA1 GLN 86 HE21 0.01 0.16 -0.06 -0.04 6.97 7.04 1dskA1 GLN 86 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.59