============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 10 0.840 -2.909 8.147 -8.629 -99.200 -91.000 TYR 12 0.840 -8.459 0.664 -4.668 -99.200 -91.000 HIS 16 0.900 -16.980 -6.695 5.263 -99.200 -91.000 HIS 17 0.900 -11.422 -11.680 3.230 -99.200 -91.000 PHE 22 1.000 -4.647 2.698 -1.712 -99.200 -91.000 TRP 37 1.040 -4.604 -6.051 -7.646 -99.200 -91.000 TRP6 37 1.020 -5.428 -4.364 -6.156 -99.200 -91.000 TRP 38 1.040 3.472 -4.975 -6.183 -99.200 -91.000 TRP6 38 1.020 5.069 -3.208 -6.455 -99.200 -91.000 TYR 50 0.840 -5.030 -8.692 -0.919 -99.200 -91.000 TYR 55 0.840 -4.979 3.485 -9.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4hckA12 SER 78 H -0.00 0.05 -0.03 -0.55 8.46 7.93 4hckA12 SER 78 HA -0.00 -0.09 0.13 -0.75 4.49 3.77 4hckA12 SER 78 HB2 0.00 -0.06 -0.15 -0.04 3.95 3.70 4hckA12 SER 78 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.87 4hckA12 GLU 79 H -0.00 0.09 -0.12 -0.55 8.60 8.02 4hckA12 GLU 79 HA -0.00 -0.03 0.20 -0.75 4.29 3.71 4hckA12 GLU 79 HB2 -0.00 0.14 0.19 -0.04 2.09 2.38 4hckA12 GLU 79 HB3 -0.00 0.09 -0.26 -0.04 1.99 1.77 4hckA12 GLU 79 HG2 -0.00 -0.12 -0.05 -0.04 2.34 2.13 4hckA12 GLU 79 HG3 -0.00 0.02 0.12 -0.04 2.34 2.44 4hckA12 ASP 80 H -0.00 0.23 -0.05 -0.55 8.40 8.04 4hckA12 ASP 80 HA -0.01 0.20 0.72 -0.75 4.63 4.78 4hckA12 ASP 80 HB2 -0.01 -0.03 0.01 -0.04 2.71 2.64 4hckA12 ASP 80 HB3 -0.01 -0.08 0.18 -0.04 2.70 2.75 4hckA12 ILE 81 H -0.02 0.13 0.11 -0.55 8.25 7.93 4hckA12 ILE 81 HA -0.04 0.20 0.75 -0.75 4.18 4.34 4hckA12 ILE 81 HB -0.05 -0.01 0.08 -0.04 1.89 1.88 4hckA12 ILE 81 HG12 -0.09 0.00 -0.05 -0.04 1.49 1.32 4hckA12 ILE 81 HG13 -0.06 0.09 0.16 -0.04 1.21 1.35 4hckA12 ILE 81 HG23 -0.03 0.06 0.15 -0.04 0.93 1.08 4hckA12 ILE 81 HD13 -0.13 0.00 -0.07 -0.04 0.88 0.64 4hckA12 ILE 82 H 0.00 0.56 -0.21 -0.55 8.25 8.05 4hckA12 ILE 82 HA 0.01 0.01 1.15 -0.75 4.18 4.60 4hckA12 ILE 82 HB 0.01 0.00 0.03 -0.04 1.89 1.89 4hckA12 ILE 82 HG12 0.00 0.01 -0.06 -0.04 1.49 1.41 4hckA12 ILE 82 HG13 -0.00 -0.17 -0.37 -0.04 1.21 0.63 4hckA12 ILE 82 HG23 0.01 0.05 -0.04 -0.04 0.93 0.91 4hckA12 ILE 82 HD13 0.00 0.00 -0.06 -0.04 0.88 0.78 4hckA12 VAL 83 H 0.02 0.81 0.45 -0.55 8.24 8.97 4hckA12 VAL 83 HA 0.04 0.27 0.96 -0.75 4.13 4.64 4hckA12 VAL 83 HB 0.03 -0.08 -0.19 -0.04 2.12 1.85 4hckA12 VAL 83 HG13 0.20 0.01 -0.46 -0.04 0.97 0.67 4hckA12 VAL 83 HG23 0.03 -0.02 -0.27 -0.04 0.95 0.65 4hckA12 VAL 84 H -0.02 0.18 0.22 -0.55 8.24 8.07 4hckA12 VAL 84 HA -0.03 0.13 1.14 -0.75 4.13 4.61 4hckA12 VAL 84 HB -0.02 -0.04 -0.11 -0.04 2.12 1.91 4hckA12 VAL 84 HG13 -0.05 -0.05 0.03 -0.04 0.97 0.87 4hckA12 VAL 84 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.73 4hckA12 ALA 85 H -0.07 0.34 0.05 -0.55 8.40 8.17 4hckA12 ALA 85 HA -0.21 0.04 0.50 -0.75 4.34 3.91 4hckA12 ALA 85 HB3 -0.04 -0.04 0.11 -0.04 1.41 1.40 4hckA12 LEU 86 H -0.09 0.64 0.55 -0.55 8.37 8.92 4hckA12 LEU 86 HA -0.29 0.28 0.73 -0.75 4.35 4.32 4hckA12 LEU 86 HB2 -0.39 0.15 -0.03 -0.04 1.64 1.34 4hckA12 LEU 86 HB3 -0.82 -0.08 0.13 -0.04 1.64 0.83 4hckA12 LEU 86 HG -0.13 0.08 -0.05 -0.04 1.64 1.49 4hckA12 LEU 86 HD13 -0.08 -0.02 -0.22 -0.04 0.93 0.57 4hckA12 LEU 86 HD23 -0.16 -0.01 -0.05 -0.04 0.89 0.63 4hckA12 TYR 87 H 0.11 0.16 -0.15 -0.55 8.29 7.86 4hckA12 TYR 87 HA 0.02 0.06 0.70 -0.75 4.56 4.59 4hckA12 TYR 87 HB2 -0.02 -0.03 -0.04 -0.04 3.06 2.93 4hckA12 TYR 87 HB3 -0.11 -0.02 0.07 -0.04 2.98 2.88 4hckA12 TYR 87 HD2 -0.18 -0.02 0.08 -0.04 7.15 7.00 4hckA12 TYR 87 HE2 -0.15 -0.01 0.00 -0.04 6.85 6.65 4hckA12 ASP 88 H 0.20 0.12 0.08 -0.55 8.40 8.25 4hckA12 ASP 88 HA 0.18 -0.03 0.31 -0.75 4.63 4.34 4hckA12 ASP 88 HB2 0.11 0.03 0.12 -0.04 2.71 2.93 4hckA12 ASP 88 HB3 0.06 0.06 0.03 -0.04 2.70 2.82 4hckA12 TYR 89 H -0.12 0.49 0.12 -0.55 8.29 8.22 4hckA12 TYR 89 HA -0.09 0.09 0.63 -0.75 4.56 4.43 4hckA12 TYR 89 HB2 -0.18 0.12 -0.47 -0.04 3.06 2.49 4hckA12 TYR 89 HB3 -2.03 -0.13 0.06 -0.04 2.98 0.84 4hckA12 TYR 89 HD2 -0.02 0.06 -0.01 -0.04 7.15 7.14 4hckA12 TYR 89 HE2 0.26 -0.03 -0.06 -0.04 6.85 6.97 4hckA12 GLU 90 H -0.40 0.17 0.10 -0.55 8.60 7.93 4hckA12 GLU 90 HA -0.19 0.03 0.76 -0.75 4.29 4.14 4hckA12 GLU 90 HB2 -0.18 -0.02 0.18 -0.04 2.09 2.03 4hckA12 GLU 90 HB3 -0.13 0.11 0.02 -0.04 1.99 1.95 4hckA12 GLU 90 HG2 -0.08 0.02 -0.02 -0.04 2.34 2.21 4hckA12 GLU 90 HG3 -0.09 -0.06 -0.09 -0.04 2.34 2.06 4hckA12 ALA 91 H -0.12 0.04 -0.00 -0.55 8.40 7.77 4hckA12 ALA 91 HA -0.07 0.05 0.13 -0.75 4.34 3.69 4hckA12 ALA 91 HB3 0.02 -0.04 -0.29 -0.04 1.41 1.06 4hckA12 ILE 92 H 0.02 0.00 0.01 -0.55 8.25 7.74 4hckA12 ILE 92 HA 0.00 0.25 0.79 -0.75 4.18 4.47 4hckA12 ILE 92 HB 0.03 -0.22 0.11 -0.04 1.89 1.78 4hckA12 ILE 92 HG12 -0.05 -0.13 -0.59 -0.04 1.49 0.69 4hckA12 ILE 92 HG13 -0.05 -0.03 -0.10 -0.04 1.21 1.00 4hckA12 ILE 92 HG23 0.02 0.01 -0.08 -0.04 0.93 0.85 4hckA12 ILE 92 HD13 -0.05 0.05 0.01 -0.04 0.88 0.84 4hckA12 HIS 93 H 0.12 0.00 0.08 -0.55 8.41 8.07 4hckA12 HIS 93 HA 0.03 0.13 0.41 -0.75 4.63 4.44 4hckA12 HIS 93 HB2 0.02 0.10 -0.50 -0.04 3.26 2.85 4hckA12 HIS 93 HB3 0.07 -0.04 0.12 -0.04 3.20 3.31 4hckA12 HIS 93 HD2 0.03 -0.03 0.07 -0.04 6.97 6.99 4hckA12 HIS 93 HE1 0.00 -0.01 0.03 -0.04 7.75 7.73 4hckA12 HIS 94 H 0.09 0.21 0.16 -0.55 8.41 8.33 4hckA12 HIS 94 HA 0.04 0.19 0.50 -0.75 4.63 4.60 4hckA12 HIS 94 HB2 0.06 -0.03 -0.43 -0.04 3.26 2.83 4hckA12 HIS 94 HB3 0.10 -0.17 0.15 -0.04 3.20 3.24 4hckA12 HIS 94 HD2 0.09 -0.10 0.12 -0.04 6.97 7.04 4hckA12 HIS 94 HE1 0.03 0.02 0.05 -0.04 7.75 7.81 4hckA12 GLU 95 H 0.35 0.15 0.17 -0.55 8.60 8.72 4hckA12 GLU 95 HA 0.02 0.15 0.44 -0.75 4.29 4.14 4hckA12 GLU 95 HB2 0.19 -0.00 0.18 -0.04 2.09 2.41 4hckA12 GLU 95 HB3 0.02 -0.08 0.03 -0.04 1.99 1.92 4hckA12 GLU 95 HG2 -0.15 -0.03 -0.05 -0.04 2.34 2.06 4hckA12 GLU 95 HG3 -0.12 0.15 -0.01 -0.04 2.34 2.33 4hckA12 ASP 96 H 0.32 -0.07 -0.36 -0.55 8.40 7.73 4hckA12 ASP 96 HA 0.36 -0.32 0.47 -0.75 4.63 4.38 4hckA12 ASP 96 HB2 0.15 0.10 0.02 -0.04 2.71 2.94 4hckA12 ASP 96 HB3 0.20 0.04 0.10 -0.04 2.70 3.00 4hckA12 LEU 97 H 0.24 0.07 0.26 -0.55 8.37 8.39 4hckA12 LEU 97 HA 0.09 0.19 0.84 -0.75 4.35 4.72 4hckA12 LEU 97 HB2 0.10 0.16 -0.36 -0.04 1.64 1.50 4hckA12 LEU 97 HB3 0.23 -0.02 -0.07 -0.04 1.64 1.73 4hckA12 LEU 97 HG 0.11 -0.02 -0.02 -0.04 1.64 1.67 4hckA12 LEU 97 HD13 0.08 -0.01 -0.21 -0.04 0.93 0.75 4hckA12 LEU 97 HD23 0.28 -0.00 -0.45 -0.04 0.89 0.67 4hckA12 SER 98 H 0.06 0.18 0.15 -0.55 8.46 8.30 4hckA12 SER 98 HA -0.14 0.28 0.85 -0.75 4.49 4.72 4hckA12 SER 98 HB2 -0.01 0.02 0.22 -0.04 3.95 4.14 4hckA12 SER 98 HB3 -0.09 0.11 0.25 -0.04 3.93 4.16 4hckA12 PHE 99 H -0.71 0.31 0.26 -0.55 8.34 7.64 4hckA12 PHE 99 HA 0.08 0.15 0.82 -0.75 4.62 4.92 4hckA12 PHE 99 HB2 0.10 -0.12 0.13 -0.04 3.15 3.22 4hckA12 PHE 99 HB3 0.11 -0.02 -0.13 -0.04 3.06 2.98 4hckA12 PHE 99 HD2 0.18 0.11 -0.18 -0.04 7.28 7.35 4hckA12 PHE 99 HE2 0.28 0.13 -0.04 -0.04 7.38 7.70 4hckA12 PHE 99 HZ -0.22 -0.03 -0.05 -0.04 7.32 6.97 4hckA12 GLN 100 H 0.34 0.06 0.15 -0.55 8.47 8.47 4hckA12 GLN 100 HA 0.15 0.16 0.88 -0.75 4.36 4.79 4hckA12 GLN 100 HB2 0.11 0.00 -0.04 -0.04 2.15 2.19 4hckA12 GLN 100 HB3 0.09 -0.08 -0.03 -0.04 2.02 1.95 4hckA12 GLN 100 HG2 0.06 -0.04 0.06 -0.04 2.40 2.43 4hckA12 GLN 100 HG3 0.07 0.10 0.02 -0.04 2.39 2.54 4hckA12 GLN 100 HE21 0.06 0.00 -0.16 -0.04 6.97 6.83 4hckA12 GLN 100 HE22 0.04 0.04 -0.06 -0.04 7.69 7.67 4hckA12 LYS 101 H 0.09 0.14 -0.02 -0.55 8.42 8.08 4hckA12 LYS 101 HA 0.04 -0.04 -0.27 -0.75 4.32 3.30 4hckA12 LYS 101 HB2 0.05 -0.10 0.06 -0.04 1.87 1.84 4hckA12 LYS 101 HB3 0.01 0.00 -0.05 -0.04 1.79 1.71 4hckA12 LYS 101 HG2 -0.08 0.02 -0.09 -0.04 1.46 1.26 4hckA12 LYS 101 HG3 -0.15 0.34 -0.08 -0.04 1.46 1.53 4hckA12 LYS 101 HD2 0.01 -0.04 0.02 -0.04 1.69 1.65 4hckA12 LYS 101 HD3 -0.01 0.05 0.06 -0.04 1.68 1.73 4hckA12 LYS 101 HE2 0.14 0.11 0.18 -0.04 2.99 3.38 4hckA12 LYS 101 HE3 0.09 -0.25 0.13 -0.04 2.99 2.91 4hckA12 GLY 102 H 0.04 -0.14 -0.51 -0.55 8.43 7.28 4hckA12 GLY 102 HA2 -0.05 0.33 0.72 -0.51 4.01 4.50 4hckA12 GLY 102 HA3 -0.02 -0.07 0.30 -0.51 4.01 3.71 4hckA12 ASP 103 H 0.05 0.43 -0.06 -0.55 8.40 8.28 4hckA12 ASP 103 HA 0.04 0.16 0.67 -0.75 4.63 4.74 4hckA12 ASP 103 HB2 0.15 0.05 0.19 -0.04 2.71 3.06 4hckA12 ASP 103 HB3 0.10 0.01 0.06 -0.04 2.70 2.82 4hckA12 GLN 104 H 0.03 0.13 0.21 -0.55 8.47 8.29 4hckA12 GLN 104 HA -0.00 0.28 1.13 -0.75 4.36 5.01 4hckA12 GLN 104 HB2 0.01 -0.06 0.18 -0.04 2.15 2.24 4hckA12 GLN 104 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 4hckA12 GLN 104 HG2 -0.00 0.11 -0.01 -0.04 2.40 2.46 4hckA12 GLN 104 HG3 0.00 0.03 -0.14 -0.04 2.39 2.24 4hckA12 GLN 104 HE21 0.00 0.07 -0.03 -0.04 6.97 6.96 4hckA12 GLN 104 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 4hckA12 MET 105 H -0.01 0.64 0.26 -0.55 8.47 8.81 4hckA12 MET 105 HA 0.03 0.07 0.99 -0.75 4.52 4.85 4hckA12 MET 105 HB2 -0.03 -0.01 -0.18 -0.04 2.15 1.89 4hckA12 MET 105 HB3 0.03 0.04 -0.32 -0.04 2.03 1.74 4hckA12 MET 105 HG2 0.06 -0.05 -0.22 -0.04 2.63 2.38 4hckA12 MET 105 HG3 0.01 -0.12 -0.52 -0.04 2.56 1.90 4hckA12 MET 105 HE3 -0.60 0.00 -0.23 -0.04 2.10 1.23 4hckA12 VAL 106 H 0.02 0.76 0.37 -0.55 8.24 8.84 4hckA12 VAL 106 HA 0.01 0.05 0.95 -0.75 4.13 4.39 4hckA12 VAL 106 HB 0.01 -0.04 0.14 -0.04 2.12 2.20 4hckA12 VAL 106 HG13 -0.00 0.05 0.01 -0.04 0.97 1.00 4hckA12 VAL 106 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 4hckA12 VAL 107 H 0.00 0.82 0.49 -0.55 8.24 9.01 4hckA12 VAL 107 HA 0.04 0.06 0.80 -0.75 4.13 4.27 4hckA12 VAL 107 HB -0.04 0.20 0.11 -0.04 2.12 2.34 4hckA12 VAL 107 HG13 -0.18 -0.06 -0.07 -0.04 0.97 0.61 4hckA12 VAL 107 HG23 0.12 -0.04 -0.25 -0.04 0.95 0.74 4hckA12 LEU 108 H 0.00 0.77 0.50 -0.55 8.37 9.10 4hckA12 LEU 108 HA -0.02 0.11 0.66 -0.75 4.35 4.34 4hckA12 LEU 108 HB2 -0.01 0.14 0.09 -0.04 1.64 1.83 4hckA12 LEU 108 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.54 4hckA12 LEU 108 HG -0.01 0.03 -0.12 -0.04 1.64 1.50 4hckA12 LEU 108 HD13 0.01 0.04 -0.40 -0.04 0.93 0.53 4hckA12 LEU 108 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 4hckA12 GLU 109 H -0.06 0.17 0.21 -0.55 8.60 8.37 4hckA12 GLU 109 HA -0.10 0.20 0.59 -0.75 4.29 4.22 4hckA12 GLU 109 HB2 -0.02 -0.09 -0.06 -0.04 2.09 1.87 4hckA12 GLU 109 HB3 -0.05 -0.07 0.04 -0.04 1.99 1.87 4hckA12 GLU 109 HG2 -0.04 0.06 0.13 -0.04 2.34 2.44 4hckA12 GLU 109 HG3 -0.02 0.09 -0.43 -0.04 2.34 1.93 4hckA12 GLU 110 H -0.16 0.23 0.01 -0.55 8.60 8.14 4hckA12 GLU 110 HA -0.88 0.06 0.73 -0.75 4.29 3.44 4hckA12 GLU 110 HB2 -0.39 0.02 -0.30 -0.04 2.09 1.39 4hckA12 GLU 110 HB3 -0.27 0.04 0.14 -0.04 1.99 1.87 4hckA12 GLU 110 HG2 -0.80 -0.04 -0.12 -0.04 2.34 1.34 4hckA12 GLU 110 HG3 -1.03 0.03 -0.05 -0.04 2.34 1.25 4hckA12 SER 111 H -0.14 0.06 0.03 -0.55 8.46 7.87 4hckA12 SER 111 HA 0.03 0.21 0.84 -0.75 4.49 4.82 4hckA12 SER 111 HB2 0.09 -0.07 0.04 -0.04 3.95 3.97 4hckA12 SER 111 HB3 0.23 0.08 0.17 -0.04 3.93 4.38 4hckA12 GLY 112 H 0.54 0.07 -0.03 -0.55 8.43 8.47 4hckA12 GLY 112 HA2 0.55 -0.01 0.25 -0.51 4.01 4.29 4hckA12 GLY 112 HA3 0.23 0.24 0.66 -0.51 4.01 4.63 4hckA12 GLU 113 H 0.02 0.17 0.05 -0.55 8.60 8.29 4hckA12 GLU 113 HA -0.27 0.01 0.40 -0.75 4.29 3.68 4hckA12 GLU 113 HB2 0.06 0.01 -0.47 -0.04 2.09 1.65 4hckA12 GLU 113 HB3 0.12 0.01 0.25 -0.04 1.99 2.32 4hckA12 GLU 113 HG2 -0.20 -0.04 0.04 -0.04 2.34 2.09 4hckA12 GLU 113 HG3 -0.06 0.01 0.01 -0.04 2.34 2.27 4hckA12 TRP 114 H 0.28 0.65 0.36 -0.55 7.97 8.72 4hckA12 TRP 114 HA -0.03 0.10 0.80 -0.75 4.62 4.73 4hckA12 TRP 114 HB2 0.07 0.06 0.18 -0.04 3.23 3.49 4hckA12 TRP 114 HB3 0.15 -0.01 -0.03 -0.04 3.23 3.29 4hckA12 TRP 114 HD1 -0.03 0.02 -0.04 -0.04 7.22 7.12 4hckA12 TRP 114 HE1 -0.06 0.03 -0.06 -0.04 10.20 10.07 4hckA12 TRP 114 HE3 0.17 -0.08 -0.15 -0.04 7.59 7.49 4hckA12 TRP 114 HZ2 -0.03 0.04 -0.06 -0.04 7.44 7.35 4hckA12 TRP 114 HZ3 0.21 0.12 -0.58 -0.04 7.13 6.84 4hckA12 TRP 114 HH2 0.12 0.07 -0.09 -0.04 7.19 7.24 4hckA12 TRP 115 H 0.26 0.47 0.22 -0.55 7.97 8.37 4hckA12 TRP 115 HA 0.14 0.05 0.77 -0.75 4.62 4.83 4hckA12 TRP 115 HB2 0.03 0.09 0.04 -0.04 3.23 3.35 4hckA12 TRP 115 HB3 0.04 0.10 -0.05 -0.04 3.23 3.28 4hckA12 TRP 115 HD1 0.08 0.12 -0.78 -0.04 7.22 6.60 4hckA12 TRP 115 HE1 0.01 -0.05 -0.19 -0.04 10.20 9.93 4hckA12 TRP 115 HE3 -0.02 0.02 -0.12 -0.04 7.59 7.42 4hckA12 TRP 115 HZ2 -0.01 0.02 -0.09 -0.04 7.44 7.32 4hckA12 TRP 115 HZ3 -0.03 0.02 -0.08 -0.04 7.13 6.99 4hckA12 TRP 115 HH2 -0.02 0.05 -0.05 -0.04 7.19 7.12 4hckA12 LYS 116 H 0.20 0.11 0.11 -0.55 8.42 8.29 4hckA12 LYS 116 HA 0.08 0.33 0.83 -0.75 4.32 4.80 4hckA12 LYS 116 HB2 0.09 -0.05 0.08 -0.04 1.87 1.94 4hckA12 LYS 116 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 4hckA12 LYS 116 HG2 -0.20 0.12 -0.09 -0.04 1.46 1.25 4hckA12 LYS 116 HG3 -0.25 -0.05 -0.15 -0.04 1.46 0.96 4hckA12 LYS 116 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 4hckA12 LYS 116 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.52 4hckA12 LYS 116 HE2 -0.30 -0.04 -0.13 -0.04 2.99 2.49 4hckA12 LYS 116 HE3 -0.06 0.00 -0.07 -0.04 2.99 2.82 4hckA12 ALA 117 H 0.09 0.60 0.31 -0.55 8.40 8.85 4hckA12 ALA 117 HA 0.05 0.12 1.13 -0.75 4.34 4.88 4hckA12 ALA 117 HB3 0.09 -0.03 -0.23 -0.04 1.41 1.20 4hckA12 ARG 118 H 0.03 0.64 0.29 -0.55 8.46 8.87 4hckA12 ARG 118 HA 0.03 0.21 1.22 -0.75 4.34 5.05 4hckA12 ARG 118 HB2 0.01 -0.02 -0.09 -0.04 1.90 1.75 4hckA12 ARG 118 HB3 0.01 -0.09 0.11 -0.04 1.80 1.80 4hckA12 ARG 118 HG2 0.02 0.09 -0.36 -0.04 1.67 1.38 4hckA12 ARG 118 HG3 0.01 0.04 -0.30 -0.04 1.67 1.38 4hckA12 ARG 118 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.09 4hckA12 ARG 118 HD3 0.01 -0.13 -0.16 -0.04 3.22 2.90 4hckA12 SER 119 H 0.06 0.35 0.03 -0.55 8.46 8.36 4hckA12 SER 119 HA 0.05 0.09 0.69 -0.75 4.49 4.57 4hckA12 SER 119 HB2 0.11 0.07 -0.01 -0.04 3.95 4.07 4hckA12 SER 119 HB3 0.06 -0.10 0.12 -0.04 3.93 3.97 4hckA12 LEU 120 H 0.03 0.39 0.41 -0.55 8.37 8.66 4hckA12 LEU 120 HA 0.02 0.10 0.47 -0.75 4.35 4.18 4hckA12 LEU 120 HB2 0.02 0.05 0.19 -0.04 1.64 1.86 4hckA12 LEU 120 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 4hckA12 LEU 120 HG 0.02 0.02 0.09 -0.04 1.64 1.72 4hckA12 LEU 120 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 4hckA12 LEU 120 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 4hckA12 ALA 121 H 0.03 0.09 -0.12 -0.55 8.40 7.86 4hckA12 ALA 121 HA 0.02 0.10 0.41 -0.75 4.34 4.12 4hckA12 ALA 121 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 4hckA12 THR 122 H 0.03 0.11 -0.50 -0.55 8.28 7.37 4hckA12 THR 122 HA 0.02 0.22 0.76 -0.75 4.39 4.64 4hckA12 THR 122 HB 0.02 0.02 0.11 -0.04 4.32 4.43 4hckA12 THR 122 HG23 0.03 0.02 -0.23 -0.04 1.22 0.99 4hckA12 ARG 123 H 0.02 0.10 0.01 -0.55 8.46 8.04 4hckA12 ARG 123 HA 0.01 -0.04 0.29 -0.75 4.34 3.86 4hckA12 ARG 123 HB2 0.01 0.19 -0.27 -0.04 1.90 1.79 4hckA12 ARG 123 HB3 0.01 -0.05 0.19 -0.04 1.80 1.91 4hckA12 ARG 123 HG2 0.01 -0.03 0.00 -0.04 1.67 1.60 4hckA12 ARG 123 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 4hckA12 ARG 123 HD2 0.01 0.08 -0.21 -0.04 3.22 3.06 4hckA12 ARG 123 HD3 0.01 0.04 -0.24 -0.04 3.22 2.98 4hckA12 LYS 124 H 0.03 0.03 -0.39 -0.55 8.42 7.53 4hckA12 LYS 124 HA 0.01 0.21 0.76 -0.75 4.32 4.55 4hckA12 LYS 124 HB2 0.04 -0.13 0.01 -0.04 1.87 1.75 4hckA12 LYS 124 HB3 0.02 0.00 0.13 -0.04 1.79 1.90 4hckA12 LYS 124 HG2 0.01 0.08 -0.06 -0.04 1.46 1.44 4hckA12 LYS 124 HG3 0.02 0.13 -0.08 -0.04 1.46 1.48 4hckA12 LYS 124 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 4hckA12 LYS 124 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 4hckA12 LYS 124 HE2 -0.00 0.06 0.02 -0.04 2.99 3.02 4hckA12 LYS 124 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 4hckA12 GLU 125 H 0.01 0.28 0.22 -0.55 8.60 8.57 4hckA12 GLU 125 HA 0.03 0.12 0.95 -0.75 4.29 4.64 4hckA12 GLU 125 HB2 -0.03 -0.01 -0.11 -0.04 2.09 1.90 4hckA12 GLU 125 HB3 0.00 0.00 -0.14 -0.04 1.99 1.81 4hckA12 GLU 125 HG2 -0.02 0.01 -0.12 -0.04 2.34 2.17 4hckA12 GLU 125 HG3 -0.00 -0.03 -0.25 -0.04 2.34 2.01 4hckA12 GLY 126 H 0.01 0.69 0.36 -0.55 8.43 8.95 4hckA12 GLY 126 HA2 -0.24 0.01 0.27 -0.51 4.01 3.55 4hckA12 GLY 126 HA3 0.04 -0.01 0.46 -0.51 4.01 3.99 4hckA12 TYR 127 H 0.19 -0.02 0.15 -0.55 8.29 8.06 4hckA12 TYR 127 HA 0.31 0.26 0.67 -0.75 4.56 5.05 4hckA12 TYR 127 HB2 0.01 -0.04 0.08 -0.04 3.06 3.07 4hckA12 TYR 127 HB3 0.08 0.03 -0.03 -0.04 2.98 3.02 4hckA12 TYR 127 HD2 0.06 -0.02 -0.08 -0.04 7.15 7.07 4hckA12 TYR 127 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.75 4hckA12 ILE 128 H 0.68 0.39 0.23 -0.55 8.25 9.00 4hckA12 ILE 128 HA 0.56 0.19 0.64 -0.75 4.18 4.81 4hckA12 ILE 128 HB -0.19 0.04 -0.20 -0.04 1.89 1.49 4hckA12 ILE 128 HG12 0.17 -0.03 -0.26 -0.04 1.49 1.33 4hckA12 ILE 128 HG13 0.25 0.05 0.13 -0.04 1.21 1.60 4hckA12 ILE 128 HG23 0.30 0.03 -0.35 -0.04 0.93 0.86 4hckA12 ILE 128 HD13 0.02 -0.02 -0.33 -0.04 0.88 0.52 4hckA12 PRO 129 HA -1.34 0.15 0.53 -0.51 4.44 3.27 4hckA12 PRO 129 HB2 -0.95 -0.05 0.13 -0.04 2.28 1.37 4hckA12 PRO 129 HB3 -1.20 0.07 0.09 -0.04 2.02 0.94 4hckA12 PRO 129 HG2 -1.28 0.10 0.04 -0.04 2.03 0.86 4hckA12 PRO 129 HG3 -1.36 0.05 0.03 -0.04 2.03 0.71 4hckA12 PRO 129 HD2 -0.16 0.14 0.10 -0.04 3.68 3.72 4hckA12 PRO 129 HD3 -0.11 0.16 0.09 -0.04 3.65 3.75 4hckA12 SER 130 H -0.82 0.43 0.38 -0.55 8.46 7.91 4hckA12 SER 130 HA -0.56 0.04 0.25 -0.75 4.49 3.47 4hckA12 SER 130 HB2 -1.21 0.00 0.01 -0.04 3.95 2.70 4hckA12 SER 130 HB3 -2.31 0.02 0.03 -0.04 3.93 1.62 4hckA12 ASN 131 H -0.50 0.05 -0.40 -0.55 8.53 7.13 4hckA12 ASN 131 HA -0.17 0.12 0.45 -0.75 4.76 4.40 4hckA12 ASN 131 HB2 -0.08 0.05 0.08 -0.04 2.88 2.89 4hckA12 ASN 131 HB3 -0.23 -0.04 0.08 -0.04 2.79 2.56 4hckA12 ASN 131 HD21 0.06 0.03 -0.09 -0.04 7.03 6.99 4hckA12 ASN 131 HD22 -0.42 -0.01 -0.07 -0.04 7.74 7.20 4hckA12 TYR 132 H -0.09 0.52 -0.47 -0.55 8.29 7.71 4hckA12 TYR 132 HA 0.12 0.14 0.62 -0.75 4.56 4.68 4hckA12 TYR 132 HB2 -0.20 0.21 0.09 -0.04 3.06 3.12 4hckA12 TYR 132 HB3 0.15 -0.07 0.08 -0.04 2.98 3.10 4hckA12 TYR 132 HD2 -0.09 -0.03 -0.36 -0.04 7.15 6.62 4hckA12 TYR 132 HE2 -0.14 0.01 -0.06 -0.04 6.85 6.63 4hckA12 VAL 133 H -0.05 0.38 -0.34 -0.55 8.24 7.69 4hckA12 VAL 133 HA -0.06 0.20 0.99 -0.75 4.13 4.51 4hckA12 VAL 133 HB -0.08 -0.16 -0.12 -0.04 2.12 1.72 4hckA12 VAL 133 HG13 -0.25 0.03 -0.44 -0.04 0.97 0.26 4hckA12 VAL 133 HG23 -0.14 -0.02 -0.19 -0.04 0.95 0.56 4hckA12 ALA 134 H -0.04 0.22 0.24 -0.55 8.40 8.27 4hckA12 ALA 134 HA -0.00 0.18 0.89 -0.75 4.34 4.66 4hckA12 ALA 134 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 4hckA12 ARG 135 H 0.08 0.18 0.10 -0.55 8.46 8.26 4hckA12 ARG 135 HA 0.09 0.12 0.78 -0.75 4.34 4.58 4hckA12 ARG 135 HB2 0.36 -0.06 0.00 -0.04 1.90 2.17 4hckA12 ARG 135 HB3 0.18 -0.03 0.14 -0.04 1.80 2.05 4hckA12 ARG 135 HG2 0.07 -0.07 -0.17 -0.04 1.67 1.47 4hckA12 ARG 135 HG3 0.06 0.27 -0.24 -0.04 1.67 1.72 4hckA12 ARG 135 HD2 0.02 0.01 -0.23 -0.04 3.22 2.99 4hckA12 ARG 135 HD3 0.28 -0.08 -0.13 -0.04 3.22 3.24 4hckA12 VAL 136 H 0.03 0.64 0.34 -0.55 8.24 8.70 4hckA12 VAL 136 HA 0.02 0.10 0.72 -0.75 4.13 4.21 4hckA12 VAL 136 HB 0.01 0.01 -0.11 -0.04 2.12 1.99 4hckA12 VAL 136 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 4hckA12 VAL 136 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 4hckA12 ASP 137 H 0.01 0.12 0.15 -0.55 8.40 8.14 4hckA12 ASP 137 HA -0.00 0.00 0.71 -0.75 4.63 4.59 4hckA12 ASP 137 HB2 -0.01 -0.06 -0.05 -0.04 2.71 2.55 4hckA12 ASP 137 HB3 -0.00 0.18 -0.15 -0.04 2.70 2.68 4hckA12 SER 138 H 0.01 0.05 0.12 -0.55 8.46 8.09 4hckA12 SER 138 HA -0.00 0.23 0.59 -0.75 4.49 4.55 4hckA12 SER 138 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 4hckA12 SER 138 HB3 0.01 -0.00 0.13 -0.04 3.93 4.03