============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 17 0.840 -2.836 -3.073 9.680 -99.200 -91.000 TYR 18 0.840 -2.679 -3.925 -1.654 -99.200 -91.000 HIS 22 0.900 -7.954 7.959 -0.969 -99.200 -91.000 TYR 23 0.840 -5.268 5.856 2.534 -99.200 -91.000 PHE 26 1.000 -6.481 0.514 5.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zgxB1 THR 64 HA -0.01 -0.02 0.19 -0.75 4.39 3.79 1zgxB1 THR 64 HB -0.04 -0.07 0.06 -0.04 4.32 4.23 1zgxB1 THR 64 HG23 -0.03 0.01 0.04 -0.04 1.22 1.20 1zgxB1 ARG 65 H -0.02 0.12 0.10 -0.55 8.46 8.11 1zgxB1 ARG 65 HA -0.01 0.21 0.41 -0.75 4.34 4.20 1zgxB1 ARG 65 HB2 0.00 -0.01 0.15 -0.04 1.90 2.00 1zgxB1 ARG 65 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.76 1zgxB1 ARG 65 HG2 -0.01 0.02 0.04 -0.04 1.67 1.68 1zgxB1 ARG 65 HG3 -0.00 0.04 -0.03 -0.04 1.67 1.64 1zgxB1 ARG 65 HD2 0.02 -0.01 0.03 -0.04 3.22 3.21 1zgxB1 ARG 65 HD3 0.01 -0.02 0.03 -0.04 3.22 3.19 1zgxB1 GLY 66 H -0.03 0.08 -0.22 -0.55 8.43 7.71 1zgxB1 GLY 66 HA2 -0.04 0.03 0.30 -0.51 4.01 3.80 1zgxB1 GLY 66 HA3 -0.02 0.10 0.65 -0.51 4.01 4.23 1zgxB1 THR 67 H -0.04 0.14 0.16 -0.55 8.28 7.98 1zgxB1 THR 67 HA -0.09 0.21 0.56 -0.75 4.39 4.33 1zgxB1 THR 67 HB -0.08 -0.17 0.02 -0.04 4.32 4.05 1zgxB1 THR 67 HG23 -0.08 0.01 -0.12 -0.04 1.22 0.99 1zgxB1 ARG 68 H -0.05 0.17 -0.04 -0.55 8.46 7.99 1zgxB1 ARG 68 HA -0.23 0.25 0.81 -0.75 4.34 4.40 1zgxB1 ARG 68 HB2 0.01 0.03 0.11 -0.04 1.90 2.01 1zgxB1 ARG 68 HB3 0.02 0.03 0.08 -0.04 1.80 1.90 1zgxB1 ARG 68 HG2 0.04 0.01 0.06 -0.04 1.67 1.75 1zgxB1 ARG 68 HG3 -0.00 -0.14 0.06 -0.04 1.67 1.55 1zgxB1 ARG 68 HD2 0.06 0.03 0.04 -0.04 3.22 3.31 1zgxB1 ARG 68 HD3 0.17 0.01 0.02 -0.04 3.22 3.38 1zgxB1 ARG 69 H -0.36 0.57 0.43 -0.55 8.46 8.55 1zgxB1 ARG 69 HA -0.00 0.16 0.77 -0.75 4.34 4.51 1zgxB1 ARG 69 HB2 -0.01 -0.10 -0.10 -0.04 1.90 1.64 1zgxB1 ARG 69 HB3 0.13 0.07 -0.00 -0.04 1.80 1.96 1zgxB1 ARG 69 HG2 -0.23 -0.08 -0.70 -0.04 1.67 0.62 1zgxB1 ARG 69 HG3 -0.50 -0.04 -0.18 -0.04 1.67 0.90 1zgxB1 ARG 69 HD2 0.11 -0.02 -0.03 -0.04 3.22 3.24 1zgxB1 ARG 69 HD3 0.00 0.20 -0.00 -0.04 3.22 3.38 1zgxB1 ILE 70 H 0.09 0.22 0.19 -0.55 8.25 8.21 1zgxB1 ILE 70 HA 0.17 0.33 0.97 -0.75 4.18 4.89 1zgxB1 ILE 70 HB 0.10 -0.03 0.09 -0.04 1.89 2.01 1zgxB1 ILE 70 HG12 0.25 0.05 0.00 -0.04 1.49 1.75 1zgxB1 ILE 70 HG13 0.21 -0.07 -0.23 -0.04 1.21 1.08 1zgxB1 ILE 70 HG23 0.10 -0.01 -0.19 -0.04 0.93 0.79 1zgxB1 ILE 70 HD13 0.12 -0.00 -0.06 -0.04 0.88 0.89 1zgxB1 ILE 71 H 0.21 0.54 0.25 -0.55 8.25 8.70 1zgxB1 ILE 71 HA 0.09 0.16 0.88 -0.75 4.18 4.56 1zgxB1 ILE 71 HB -0.02 -0.07 0.06 -0.04 1.89 1.82 1zgxB1 ILE 71 HG12 0.37 -0.06 -0.20 -0.04 1.49 1.56 1zgxB1 ILE 71 HG13 -0.07 0.01 -0.09 -0.04 1.21 1.02 1zgxB1 ILE 71 HG23 -0.09 0.00 -0.19 -0.04 0.93 0.61 1zgxB1 ILE 71 HD13 0.08 0.04 -0.06 -0.04 0.88 0.89 1zgxB1 THR 72 H 0.05 0.17 0.13 -0.55 8.28 8.08 1zgxB1 THR 72 HA 0.05 0.18 0.99 -0.75 4.39 4.85 1zgxB1 THR 72 HB 0.02 0.19 0.09 -0.04 4.32 4.57 1zgxB1 THR 72 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 1zgxB1 GLY 73 H 0.05 0.66 0.26 -0.55 8.43 8.85 1zgxB1 GLY 73 HA2 0.04 0.16 0.68 -0.51 4.01 4.37 1zgxB1 GLY 73 HA3 0.08 -0.06 0.36 -0.51 4.01 3.88 1zgxB1 GLU 74 H 0.01 0.09 0.13 -0.55 8.60 8.29 1zgxB1 GLU 74 HA 0.00 0.17 0.45 -0.75 4.29 4.16 1zgxB1 GLU 74 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 1zgxB1 GLU 74 HB3 0.00 0.02 0.06 -0.04 1.99 2.02 1zgxB1 GLU 74 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 1zgxB1 GLU 74 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 1zgxB1 ALA 75 H 0.00 -0.01 -0.07 -0.55 8.40 7.78 1zgxB1 ALA 75 HA -0.01 0.13 0.45 -0.75 4.34 4.16 1zgxB1 ALA 75 HB3 -0.01 0.00 0.06 -0.04 1.41 1.43 1zgxB1 THR 76 H -0.01 0.12 0.15 -0.55 8.28 7.98 1zgxB1 THR 76 HA -0.01 0.06 0.34 -0.75 4.39 4.02 1zgxB1 THR 76 HB -0.01 -0.00 0.13 -0.04 4.32 4.40 1zgxB1 THR 76 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.15 1zgxB1 GLN 77 H -0.02 0.15 0.19 -0.55 8.47 8.24 1zgxB1 GLN 77 HA -0.04 0.02 0.31 -0.75 4.36 3.90 1zgxB1 GLN 77 HB2 -0.04 0.15 0.26 -0.04 2.15 2.48 1zgxB1 GLN 77 HB3 -0.04 -0.03 0.25 -0.04 2.02 2.16 1zgxB1 GLN 77 HG2 -0.02 0.00 0.02 -0.04 2.40 2.36 1zgxB1 GLN 77 HG3 -0.02 -0.04 -0.27 -0.04 2.39 2.01 1zgxB1 GLN 77 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1zgxB1 GLN 77 HE22 -0.02 0.04 -0.05 -0.04 7.69 7.62 1zgxB1 GLU 78 H -0.05 0.52 -0.34 -0.55 8.60 8.18 1zgxB1 GLU 78 HA -0.21 0.10 0.48 -0.75 4.29 3.92 1zgxB1 GLU 78 HB2 -0.05 -0.02 -0.15 -0.04 2.09 1.82 1zgxB1 GLU 78 HB3 -0.04 0.02 0.01 -0.04 1.99 1.95 1zgxB1 GLU 78 HG2 -0.13 0.00 -0.16 -0.04 2.34 2.01 1zgxB1 GLU 78 HG3 -0.12 0.06 -0.06 -0.04 2.34 2.17 1zgxB1 ASP 79 HB2 -0.06 0.00 0.08 -0.04 2.71 2.68 1zgxB1 ASP 79 HB2 -0.06 0.00 0.08 -0.04 2.71 2.68 1zgxB1 ASP 79 HB3 0.00 0.00 -0.06 -0.04 2.70 2.60 1zgxB1 ASP 79 HB3 0.00 0.00 -0.06 -0.04 2.70 2.60 1zgxB1 ASP 79 H -0.26 0.43 0.28 -0.55 8.40 8.30 1zgxB1 ASP 79 HA -0.08 0.25 0.88 -0.75 4.63 4.92 1zgxB1 TYR 80 H 0.12 0.67 0.34 -0.55 8.29 8.87 1zgxB1 TYR 80 HA 0.09 0.21 0.97 -0.75 4.56 5.08 1zgxB1 TYR 80 HB2 -0.12 -0.05 0.04 -0.04 3.06 2.89 1zgxB1 TYR 80 HB3 0.06 0.01 -0.08 -0.04 2.98 2.93 1zgxB1 TYR 80 HD2 -0.06 0.07 -0.23 -0.04 7.15 6.88 1zgxB1 TYR 80 HE2 -0.06 -0.01 -0.15 -0.04 6.85 6.59 1zgxB1 TYR 81 H 0.35 0.62 0.35 -0.55 8.29 9.06 1zgxB1 TYR 81 HA 0.16 0.27 1.06 -0.75 4.56 5.29 1zgxB1 TYR 81 HB2 0.07 -0.00 0.03 -0.04 3.06 3.12 1zgxB1 TYR 81 HB3 0.09 -0.03 0.09 -0.04 2.98 3.10 1zgxB1 TYR 81 HD2 0.05 -0.03 -0.13 -0.04 7.15 6.99 1zgxB1 TYR 81 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.69 1zgxB1 THR 82 H -0.45 0.69 0.40 -0.55 8.28 8.36 1zgxB1 THR 82 HA -0.22 0.18 0.85 -0.75 4.39 4.45 1zgxB1 THR 82 HB -0.57 0.16 0.05 -0.04 4.32 3.92 1zgxB1 THR 82 HG23 -0.21 0.03 0.02 -0.04 1.22 1.02 1zgxB1 GLY 83 H -0.17 0.19 0.13 -0.55 8.43 8.04 1zgxB1 GLY 83 HA2 -0.20 0.14 0.80 -0.51 4.01 4.24 1zgxB1 GLY 83 HA3 -0.01 0.05 0.33 -0.51 4.01 3.87 1zgxB1 ASP 84 H -0.23 -0.02 -0.03 -0.55 8.40 7.58 1zgxB1 ASP 84 HA -0.08 0.24 0.78 -0.75 4.63 4.81 1zgxB1 ASP 84 HB2 -0.06 0.08 0.14 -0.04 2.71 2.82 1zgxB1 ASP 84 HB3 -0.06 0.06 -0.12 -0.04 2.70 2.54 1zgxB1 HIS 85 H -0.22 0.66 0.03 -0.55 8.41 8.32 1zgxB1 HIS 85 HA -0.65 0.08 0.26 -0.75 4.63 3.57 1zgxB1 HIS 85 HB2 -0.20 -0.01 -0.03 -0.04 3.26 2.99 1zgxB1 HIS 85 HB3 -0.15 0.08 -0.06 -0.04 3.20 3.03 1zgxB1 HIS 85 HD2 -0.28 0.03 -0.04 -0.04 6.97 6.64 1zgxB1 HIS 85 HE1 0.08 -0.01 -0.00 -0.04 7.75 7.78 1zgxB1 TYR 86 H -0.48 -0.03 -0.20 -0.55 8.29 7.03 1zgxB1 TYR 86 HA -0.79 0.00 0.16 -0.75 4.56 3.17 1zgxB1 TYR 86 HB2 -0.25 0.19 0.05 -0.04 3.06 3.00 1zgxB1 TYR 86 HB3 -0.05 -0.02 0.04 -0.04 2.98 2.91 1zgxB1 TYR 86 HD2 -0.26 0.06 -0.15 -0.04 7.15 6.77 1zgxB1 TYR 86 HE2 -0.07 0.01 -0.12 -0.04 6.85 6.63 1zgxB1 ALA 87 H -0.19 0.30 -0.43 -0.55 8.40 7.54 1zgxB1 ALA 87 HA -0.07 0.11 0.52 -0.75 4.34 4.14 1zgxB1 ALA 87 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 1zgxB1 THR 88 H -0.28 0.02 -0.08 -0.55 8.28 7.39 1zgxB1 THR 88 HA -0.09 0.23 0.65 -0.75 4.39 4.43 1zgxB1 THR 88 HB -0.01 0.04 0.08 -0.04 4.32 4.39 1zgxB1 THR 88 HG23 -0.03 0.01 -0.15 -0.04 1.22 1.01 1zgxB1 PHE 89 H 0.11 0.27 0.14 -0.55 8.34 8.31 1zgxB1 PHE 89 HA 0.07 0.32 0.87 -0.75 4.62 5.12 1zgxB1 PHE 89 HB2 -0.01 -0.01 -0.02 -0.04 3.15 3.06 1zgxB1 PHE 89 HB3 0.10 -0.01 -0.12 -0.04 3.06 3.00 1zgxB1 PHE 89 HD2 0.01 0.01 -0.28 -0.04 7.28 6.98 1zgxB1 PHE 89 HE2 0.05 0.03 -0.14 -0.04 7.38 7.27 1zgxB1 PHE 89 HZ 0.06 0.02 -0.10 -0.04 7.32 7.26 1zgxB1 SER 90 H 0.31 0.55 0.32 -0.55 8.46 9.10 1zgxB1 SER 90 HA 0.19 0.12 0.74 -0.75 4.49 4.78 1zgxB1 SER 90 HB2 0.18 -0.03 0.08 -0.04 3.95 4.14 1zgxB1 SER 90 HB3 0.11 0.09 0.07 -0.04 3.93 4.16 1zgxB1 LEU 91 H 0.14 0.13 0.13 -0.55 8.37 8.22 1zgxB1 LEU 91 HA -0.08 0.15 0.70 -0.75 4.35 4.37 1zgxB1 LEU 91 HB2 0.04 -0.05 0.15 -0.04 1.64 1.74 1zgxB1 LEU 91 HB3 -0.05 0.07 -0.04 -0.04 1.64 1.58 1zgxB1 LEU 91 HG 0.10 -0.04 -0.01 -0.04 1.64 1.65 1zgxB1 LEU 91 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.91 1zgxB1 LEU 91 HD23 -0.46 0.04 0.01 -0.04 0.89 0.44 1zgxB1 ILE 92 H -0.07 0.63 0.38 -0.55 8.25 8.64 1zgxB1 ILE 92 HA 0.01 0.07 0.68 -0.75 4.18 4.18 1zgxB1 ILE 92 HB -0.02 0.02 0.09 -0.04 1.89 1.95 1zgxB1 ILE 92 HG12 0.08 -0.00 -0.08 -0.04 1.49 1.45 1zgxB1 ILE 92 HG13 0.09 0.00 -0.10 -0.04 1.21 1.16 1zgxB1 ILE 92 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 1zgxB1 ILE 92 HD13 0.11 -0.00 -0.19 -0.04 0.88 0.76 1zgxB1 ASP 93 H -0.01 0.21 0.13 -0.55 8.40 8.17 1zgxB1 ASP 93 HA -0.02 0.13 0.73 -0.75 4.63 4.71 1zgxB1 ASP 93 HB2 -0.01 0.07 0.07 -0.04 2.71 2.79 1zgxB1 ASP 93 HB3 -0.01 0.02 0.21 -0.04 2.70 2.87 1zgxB1 LYS 94 H -0.02 0.29 0.11 -0.55 8.42 8.24 1zgxB1 LYS 94 HA -0.02 0.16 0.54 -0.75 4.32 4.25 1zgxB1 LYS 94 HB2 -0.02 -0.00 0.06 -0.04 1.87 1.87 1zgxB1 LYS 94 HB3 -0.01 0.02 0.13 -0.04 1.79 1.89 1zgxB1 LYS 94 HG2 -0.01 0.00 -0.03 -0.04 1.46 1.37 1zgxB1 LYS 94 HG3 -0.02 0.08 -0.01 -0.04 1.46 1.46 1zgxB1 LYS 94 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.66 1zgxB1 LYS 94 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1zgxB1 LYS 94 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1zgxB1 LYS 94 HE3 -0.03 0.11 0.02 -0.04 2.99 3.05 1zgxB1 THR 95 H -0.01 -0.02 -0.45 -0.55 8.28 7.25 1zgxB1 THR 95 HA -0.01 0.22 0.72 -0.75 4.39 4.57 1zgxB1 THR 95 HB -0.01 0.03 0.13 -0.04 4.32 4.42 1zgxB1 THR 95 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1zgxB1 CYS 96 H -0.01 0.37 -0.31 -0.55 8.50 8.00 1zgxB1 CYS 96 HA -0.01 0.20 0.55 -0.75 4.58 4.57 1zgxB1 CYS 96 HB2 -0.01 0.02 0.02 -0.04 2.97 2.96 1zgxB1 CYS 96 HB3 -0.01 0.05 -0.26 -0.04 2.97 2.72