============================================================================= 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 -11.572 4.834 -1.820 -99.200 -91.000 HIS 13 0.900 -7.850 8.855 -10.187 -99.200 -91.000 PHE 14 1.000 -11.164 0.461 -10.566 -99.200 -91.000 HIS 20 0.900 -20.656 2.199 -13.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dskA13 ALA 59 HA -0.00 -0.00 0.19 -0.75 4.34 3.77 1dskA13 ALA 59 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1dskA13 ILE 60 H 0.00 0.26 0.12 -0.55 8.25 8.08 1dskA13 ILE 60 HA 0.00 0.02 0.49 -0.75 4.18 3.94 1dskA13 ILE 60 HB 0.00 0.01 0.12 -0.04 1.89 1.98 1dskA13 ILE 60 HG12 0.00 0.03 0.15 -0.04 1.49 1.63 1dskA13 ILE 60 HG13 0.00 0.05 0.07 -0.04 1.21 1.30 1dskA13 ILE 60 HG23 0.01 0.01 -0.00 -0.04 0.93 0.91 1dskA13 ILE 60 HD13 0.00 0.01 0.05 -0.04 0.88 0.90 1dskA13 ILE 61 H 0.00 0.13 -0.32 -0.55 8.25 7.51 1dskA13 ILE 61 HA 0.01 0.09 0.36 -0.75 4.18 3.88 1dskA13 ILE 61 HB 0.00 0.06 0.14 -0.04 1.89 2.05 1dskA13 ILE 61 HG12 -0.00 0.06 -0.02 -0.04 1.49 1.48 1dskA13 ILE 61 HG13 -0.00 -0.08 -0.04 -0.04 1.21 1.06 1dskA13 ILE 61 HG23 0.01 0.00 0.02 -0.04 0.93 0.91 1dskA13 ILE 61 HD13 -0.00 0.03 -0.29 -0.04 0.88 0.58 1dskA13 ARG 62 H -0.00 0.24 -0.94 -0.55 8.46 7.20 1dskA13 ARG 62 HA -0.01 0.10 0.71 -0.75 4.34 4.39 1dskA13 ARG 62 HB2 -0.01 -0.03 -0.16 -0.04 1.90 1.66 1dskA13 ARG 62 HB3 -0.01 0.10 0.05 -0.04 1.80 1.89 1dskA13 ARG 62 HG2 -0.03 0.00 -0.03 -0.04 1.67 1.58 1dskA13 ARG 62 HG3 -0.03 -0.03 -0.08 -0.04 1.67 1.49 1dskA13 ARG 62 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.14 1dskA13 ARG 62 HD3 -0.03 0.01 0.13 -0.04 3.22 3.29 1dskA13 ILE 63 H -0.00 0.55 0.21 -0.55 8.25 8.45 1dskA13 ILE 63 HA -0.01 0.09 0.41 -0.75 4.18 3.92 1dskA13 ILE 63 HB 0.00 -0.05 0.17 -0.04 1.89 1.97 1dskA13 ILE 63 HG12 -0.01 -0.01 -0.00 -0.04 1.49 1.43 1dskA13 ILE 63 HG13 -0.00 0.17 -0.07 -0.04 1.21 1.27 1dskA13 ILE 63 HG23 0.00 0.00 -0.08 -0.04 0.93 0.82 1dskA13 ILE 63 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.80 1dskA13 LEU 64 H 0.01 0.51 0.10 -0.55 8.37 8.44 1dskA13 LEU 64 HA 0.01 0.07 0.47 -0.75 4.35 4.15 1dskA13 LEU 64 HB2 0.02 0.05 0.04 -0.04 1.64 1.71 1dskA13 LEU 64 HB3 0.02 -0.02 0.06 -0.04 1.64 1.66 1dskA13 LEU 64 HG 0.01 0.07 0.18 -0.04 1.64 1.86 1dskA13 LEU 64 HD13 0.02 0.00 -0.00 -0.04 0.93 0.90 1dskA13 LEU 64 HD23 0.01 0.00 0.01 -0.04 0.89 0.88 1dskA13 GLN 65 H 0.01 0.16 -0.53 -0.55 8.47 7.56 1dskA13 GLN 65 HA 0.05 -0.01 0.29 -0.75 4.36 3.93 1dskA13 GLN 65 HB2 0.00 0.28 0.04 -0.04 2.15 2.42 1dskA13 GLN 65 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 1dskA13 GLN 65 HG2 0.01 0.29 -0.00 -0.04 2.40 2.65 1dskA13 GLN 65 HG3 0.03 -0.03 -0.00 -0.04 2.39 2.34 1dskA13 GLN 65 HE21 0.03 -0.01 -0.10 -0.04 6.97 6.84 1dskA13 GLN 65 HE22 0.04 0.03 -0.09 -0.04 7.69 7.62 1dskA13 GLN 66 H 0.01 0.42 -0.63 -0.55 8.47 7.73 1dskA13 GLN 66 HA 0.09 0.07 0.48 -0.75 4.36 4.25 1dskA13 GLN 66 HB2 0.01 0.17 0.15 -0.04 2.15 2.44 1dskA13 GLN 66 HB3 0.04 -0.04 0.03 -0.04 2.02 2.01 1dskA13 GLN 66 HG2 -0.04 -0.04 0.03 -0.04 2.40 2.31 1dskA13 GLN 66 HG3 -0.02 0.16 0.08 -0.04 2.39 2.57 1dskA13 GLN 66 HE21 -0.00 0.10 0.10 -0.04 6.97 7.13 1dskA13 GLN 66 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.63 1dskA13 LEU 67 H -0.01 0.48 -0.06 -0.55 8.37 8.23 1dskA13 LEU 67 HA -0.16 0.09 0.50 -0.75 4.35 4.03 1dskA13 LEU 67 HB2 -0.05 0.11 0.20 -0.04 1.64 1.85 1dskA13 LEU 67 HB3 -0.16 -0.01 0.05 -0.04 1.64 1.48 1dskA13 LEU 67 HG -0.02 -0.00 0.03 -0.04 1.64 1.60 1dskA13 LEU 67 HD13 0.00 -0.03 0.13 -0.04 0.93 0.99 1dskA13 LEU 67 HD23 0.03 -0.00 0.03 -0.04 0.89 0.91 1dskA13 LEU 68 H -0.03 0.39 -0.06 -0.55 8.37 8.12 1dskA13 LEU 68 HA -0.02 0.05 0.39 -0.75 4.35 4.02 1dskA13 LEU 68 HB2 0.11 0.11 0.04 -0.04 1.64 1.85 1dskA13 LEU 68 HB3 0.16 0.01 0.02 -0.04 1.64 1.79 1dskA13 LEU 68 HG 0.04 0.19 -0.04 -0.04 1.64 1.78 1dskA13 LEU 68 HD13 0.07 -0.00 -0.09 -0.04 0.93 0.87 1dskA13 LEU 68 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 1dskA13 PHE 69 H 0.13 0.38 -0.49 -0.55 8.34 7.80 1dskA13 PHE 69 HA 0.06 -0.00 0.40 -0.75 4.62 4.32 1dskA13 PHE 69 HB2 -0.00 0.11 0.17 -0.04 3.15 3.39 1dskA13 PHE 69 HB3 -0.02 0.17 0.23 -0.04 3.06 3.40 1dskA13 PHE 69 HD2 0.00 0.02 0.01 -0.04 7.28 7.27 1dskA13 PHE 69 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 1dskA13 PHE 69 HZ 0.01 0.00 -0.03 -0.04 7.32 7.27 1dskA13 ILE 70 H 0.01 0.51 -0.26 -0.55 8.25 7.96 1dskA13 ILE 70 HA -0.25 -0.01 0.42 -0.75 4.18 3.59 1dskA13 ILE 70 HB -0.17 0.14 0.24 -0.04 1.89 2.06 1dskA13 ILE 70 HG12 0.03 -0.07 0.04 -0.04 1.49 1.44 1dskA13 ILE 70 HG13 0.08 0.30 0.17 -0.04 1.21 1.71 1dskA13 ILE 70 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.84 1dskA13 ILE 70 HD13 0.04 -0.02 0.02 -0.04 0.88 0.89 1dskA13 HIS 71 H -0.23 0.58 -0.20 -0.55 8.41 8.02 1dskA13 HIS 71 HA -0.07 0.03 0.45 -0.75 4.63 4.29 1dskA13 HIS 71 HB2 -0.03 0.04 0.14 -0.04 3.26 3.37 1dskA13 HIS 71 HB3 -0.11 -0.04 0.06 -0.04 3.20 3.07 1dskA13 HIS 71 HD2 -0.03 -0.04 -0.14 -0.04 6.97 6.72 1dskA13 HIS 71 HE1 0.00 -0.04 -0.06 -0.04 7.75 7.60 1dskA13 PHE 72 H 0.11 0.65 -0.16 -0.55 8.34 8.38 1dskA13 PHE 72 HA -0.01 0.08 0.72 -0.75 4.62 4.66 1dskA13 PHE 72 HB2 0.01 0.19 0.12 -0.04 3.15 3.43 1dskA13 PHE 72 HB3 -0.02 0.01 -0.02 -0.04 3.06 2.99 1dskA13 PHE 72 HD2 0.02 -0.03 0.03 -0.04 7.28 7.26 1dskA13 PHE 72 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.34 1dskA13 PHE 72 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 1dskA13 ARG 73 H -0.11 0.69 0.07 -0.55 8.46 8.56 1dskA13 ARG 73 HA -0.08 0.02 0.39 -0.75 4.34 3.92 1dskA13 ARG 73 HB2 -1.01 0.10 0.12 -0.04 1.90 1.07 1dskA13 ARG 73 HB3 -0.48 -0.01 0.10 -0.04 1.80 1.37 1dskA13 ARG 73 HG2 -0.46 -0.02 -0.04 -0.04 1.67 1.11 1dskA13 ARG 73 HG3 -0.17 -0.02 -0.09 -0.04 1.67 1.35 1dskA13 ARG 73 HD2 -0.07 -0.02 0.01 -0.04 3.22 3.09 1dskA13 ARG 73 HD3 -0.20 0.01 -0.01 -0.04 3.22 2.99 1dskA13 ILE 74 H -0.07 0.65 -0.13 -0.55 8.25 8.15 1dskA13 ILE 74 HA -0.02 0.04 0.48 -0.75 4.18 3.93 1dskA13 ILE 74 HB 0.00 0.12 0.11 -0.04 1.89 2.09 1dskA13 ILE 74 HG12 -0.02 -0.05 0.02 -0.04 1.49 1.39 1dskA13 ILE 74 HG13 -0.05 0.06 0.12 -0.04 1.21 1.29 1dskA13 ILE 74 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1dskA13 ILE 74 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.82 1dskA13 GLY 75 H -0.01 0.14 -0.68 -0.55 8.43 7.34 1dskA13 GLY 75 HA2 -0.04 0.04 0.51 -0.51 4.01 4.02 1dskA13 GLY 75 HA3 -0.07 0.09 0.39 -0.51 4.01 3.91 1dskA13 CYS 76 H 0.12 0.76 0.06 -0.55 8.50 8.90 1dskA13 CYS 76 HA 0.34 -0.01 0.28 -0.75 4.58 4.44 1dskA13 CYS 76 HB2 0.11 0.17 0.09 -0.04 2.97 3.30 1dskA13 CYS 76 HB3 0.12 -0.14 0.12 -0.04 2.97 3.03 1dskA13 ARG 77 H 0.14 0.39 -1.43 -0.55 8.46 7.00 1dskA13 ARG 77 HA 0.01 -0.02 0.64 -0.75 4.34 4.22 1dskA13 ARG 77 HB2 0.03 0.17 0.05 -0.04 1.90 2.10 1dskA13 ARG 77 HB3 0.04 0.07 0.03 -0.04 1.80 1.90 1dskA13 ARG 77 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 1dskA13 ARG 77 HG3 0.00 0.00 0.02 -0.04 1.67 1.66 1dskA13 ARG 77 HD2 -0.01 -0.08 0.11 -0.04 3.22 3.21 1dskA13 ARG 77 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17 1dskA13 HIS 78 H 0.24 0.57 0.17 -0.55 8.41 8.84 1dskA13 HIS 78 HA -0.00 0.03 0.38 -0.75 4.63 4.29 1dskA13 HIS 78 HB2 -0.00 -0.02 0.07 -0.04 3.26 3.27 1dskA13 HIS 78 HB3 -0.01 0.15 0.23 -0.04 3.20 3.53 1dskA13 HIS 78 HD2 0.02 0.03 -0.00 -0.04 6.97 6.97 1dskA13 HIS 78 HE1 0.02 0.02 -0.07 -0.04 7.75 7.66 1dskA13 SER 79 H -1.09 0.06 -0.55 -0.55 8.46 6.34 1dskA13 SER 79 HA -0.21 0.20 0.75 -0.75 4.49 4.48 1dskA13 SER 79 HB2 -0.77 -0.04 -0.06 -0.04 3.95 3.05 1dskA13 SER 79 HB3 -0.20 0.02 0.10 -0.04 3.93 3.81 1dskA13 ARG 80 H -0.18 0.52 -0.34 -0.55 8.46 7.90 1dskA13 ARG 80 HA -0.04 0.06 0.52 -0.75 4.34 4.13 1dskA13 ARG 80 HB2 -0.04 0.12 0.07 -0.04 1.90 2.00 1dskA13 ARG 80 HB3 -0.05 0.08 0.04 -0.04 1.80 1.83 1dskA13 ARG 80 HG2 -0.01 -0.20 0.05 -0.04 1.67 1.46 1dskA13 ARG 80 HG3 -0.01 0.01 0.08 -0.04 1.67 1.71 1dskA13 ARG 80 HD2 -0.01 -0.06 0.02 -0.04 3.22 3.13 1dskA13 ARG 80 HD3 -0.01 0.08 0.03 -0.04 3.22 3.28 1dskA13 ILE 81 H -0.03 0.62 0.08 -0.55 8.25 8.36 1dskA13 ILE 81 HA -0.01 0.13 0.37 -0.75 4.18 3.91 1dskA13 ILE 81 HB 0.08 0.03 0.14 -0.04 1.89 2.10 1dskA13 ILE 81 HG12 0.16 -0.05 0.00 -0.04 1.49 1.56 1dskA13 ILE 81 HG13 0.04 0.03 -0.00 -0.04 1.21 1.24 1dskA13 ILE 81 HG23 0.05 -0.01 0.03 -0.04 0.93 0.95 1dskA13 ILE 81 HD13 -0.08 0.05 -0.29 -0.04 0.88 0.51 1dskA13 GLY 82 H 0.00 -0.05 -0.94 -0.55 8.43 6.89 1dskA13 GLY 82 HA2 0.02 0.19 0.74 -0.51 4.01 4.44 1dskA13 GLY 82 HA3 0.02 -0.10 0.28 -0.51 4.01 3.70 1dskA13 VAL 83 H 0.01 0.04 0.05 -0.55 8.24 7.80 1dskA13 VAL 83 HA 0.01 0.06 0.36 -0.75 4.13 3.80 1dskA13 VAL 83 HB 0.00 -0.06 0.10 -0.04 2.12 2.11 1dskA13 VAL 83 HG13 0.00 0.01 -0.26 -0.04 0.97 0.68 1dskA13 VAL 83 HG23 0.01 -0.00 0.05 -0.04 0.95 0.96 1dskA13 THR 84 H -0.01 0.01 -0.11 -0.55 8.28 7.63 1dskA13 THR 84 HA -0.01 0.04 0.37 -0.75 4.39 4.04 1dskA13 THR 84 HB -0.00 0.15 0.32 -0.04 4.32 4.74 1dskA13 THR 84 HG23 -0.01 -0.03 -0.01 -0.04 1.22 1.13 1dskA13 ARG 85 H -0.00 1.01 0.07 -0.55 8.46 8.99 1dskA13 ARG 85 HA -0.00 0.05 0.47 -0.75 4.34 4.11 1dskA13 ARG 85 HB2 -0.00 0.02 -0.04 -0.04 1.90 1.84 1dskA13 ARG 85 HB3 -0.00 -0.06 0.01 -0.04 1.80 1.70 1dskA13 ARG 85 HG2 -0.00 -0.01 0.10 -0.04 1.67 1.72 1dskA13 ARG 85 HG3 -0.00 0.11 -0.26 -0.04 1.67 1.48 1dskA13 ARG 85 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1dskA13 ARG 85 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1dskA13 GLN 86 H 0.00 0.23 0.02 -0.55 8.47 8.17 1dskA13 GLN 86 HA 0.00 0.20 0.42 -0.75 4.36 4.23 1dskA13 GLN 86 HB2 0.00 0.08 -0.35 -0.04 2.15 1.84 1dskA13 GLN 86 HB3 0.00 -0.02 -0.04 -0.04 2.02 1.92 1dskA13 GLN 86 HG2 0.01 0.06 0.07 -0.04 2.40 2.49 1dskA13 GLN 86 HG3 0.01 -0.03 -0.00 -0.04 2.39 2.33 1dskA13 GLN 86 HE21 0.00 0.03 0.03 -0.04 6.97 7.00 1dskA13 GLN 86 HE22 0.00 -0.02 0.02 -0.04 7.69 7.66