============================================================================= 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 -2.848 8.513 -8.490 -99.200 -91.000 TYR 12 0.840 -8.270 0.839 -4.489 -99.200 -91.000 HIS 16 0.900 -10.833 -9.961 -2.575 -99.200 -91.000 HIS 17 0.900 -12.381 -12.456 2.259 -99.200 -91.000 PHE 22 1.000 -4.271 2.986 -1.599 -99.200 -91.000 TRP 37 1.040 -5.026 -6.556 -7.482 -99.200 -91.000 TRP6 37 1.020 -6.446 -4.826 -6.623 -99.200 -91.000 TRP 38 1.040 2.871 -4.792 -6.126 -99.200 -91.000 TRP6 38 1.020 3.938 -2.739 -6.756 -99.200 -91.000 TYR 50 0.840 -4.915 -8.492 -0.838 -99.200 -91.000 TYR 55 0.840 -5.130 4.348 -10.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4hckA16 SER 78 H -0.01 0.09 -0.10 -0.55 8.46 7.89 4hckA16 SER 78 HA -0.01 -0.01 0.21 -0.75 4.49 3.93 4hckA16 SER 78 HB2 -0.01 0.02 -0.09 -0.04 3.95 3.84 4hckA16 SER 78 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.89 4hckA16 GLU 79 H -0.01 0.12 -0.10 -0.55 8.60 8.06 4hckA16 GLU 79 HA -0.02 0.09 -0.24 -0.75 4.29 3.37 4hckA16 GLU 79 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 4hckA16 GLU 79 HB3 -0.01 0.19 -0.22 -0.04 1.99 1.91 4hckA16 GLU 79 HG2 -0.01 -0.07 -0.23 -0.04 2.34 1.99 4hckA16 GLU 79 HG3 -0.01 -0.00 -0.07 -0.04 2.34 2.21 4hckA16 ASP 80 H -0.02 0.22 0.02 -0.55 8.40 8.07 4hckA16 ASP 80 HA -0.03 0.14 0.52 -0.75 4.63 4.50 4hckA16 ASP 80 HB2 -0.02 -0.09 -0.23 -0.04 2.71 2.34 4hckA16 ASP 80 HB3 -0.02 -0.04 0.05 -0.04 2.70 2.65 4hckA16 ILE 81 H -0.03 0.17 0.11 -0.55 8.25 7.95 4hckA16 ILE 81 HA -0.07 0.24 0.86 -0.75 4.18 4.47 4hckA16 ILE 81 HB -0.10 0.01 0.08 -0.04 1.89 1.84 4hckA16 ILE 81 HG12 -0.03 -0.10 0.30 -0.04 1.49 1.62 4hckA16 ILE 81 HG13 -0.05 0.14 0.17 -0.04 1.21 1.43 4hckA16 ILE 81 HG23 -0.07 -0.00 -0.05 -0.04 0.93 0.77 4hckA16 ILE 81 HD13 -0.04 0.00 0.05 -0.04 0.88 0.85 4hckA16 ILE 82 H -0.03 0.71 0.18 -0.55 8.25 8.56 4hckA16 ILE 82 HA -0.01 0.02 1.10 -0.75 4.18 4.55 4hckA16 ILE 82 HB -0.01 -0.02 0.03 -0.04 1.89 1.84 4hckA16 ILE 82 HG12 -0.01 0.00 -0.05 -0.04 1.49 1.40 4hckA16 ILE 82 HG13 -0.01 -0.15 -0.65 -0.04 1.21 0.35 4hckA16 ILE 82 HG23 -0.00 0.04 -0.06 -0.04 0.93 0.86 4hckA16 ILE 82 HD13 -0.01 -0.00 -0.11 -0.04 0.88 0.72 4hckA16 VAL 83 H 0.01 0.77 0.38 -0.55 8.24 8.85 4hckA16 VAL 83 HA 0.02 0.21 1.13 -0.75 4.13 4.73 4hckA16 VAL 83 HB 0.05 -0.05 -0.15 -0.04 2.12 1.93 4hckA16 VAL 83 HG13 0.13 -0.01 -0.44 -0.04 0.97 0.61 4hckA16 VAL 83 HG23 0.02 -0.01 -0.28 -0.04 0.95 0.64 4hckA16 VAL 84 H -0.02 0.39 0.25 -0.55 8.24 8.31 4hckA16 VAL 84 HA -0.05 0.16 1.13 -0.75 4.13 4.62 4hckA16 VAL 84 HB -0.02 -0.05 -0.12 -0.04 2.12 1.89 4hckA16 VAL 84 HG13 -0.04 -0.01 0.07 -0.04 0.97 0.96 4hckA16 VAL 84 HG23 -0.03 0.00 -0.17 -0.04 0.95 0.70 4hckA16 ALA 85 H -0.12 0.21 -0.02 -0.55 8.40 7.92 4hckA16 ALA 85 HA -0.34 0.03 0.50 -0.75 4.34 3.77 4hckA16 ALA 85 HB3 -0.24 -0.00 0.12 -0.04 1.41 1.25 4hckA16 LEU 86 H -0.08 0.29 0.37 -0.55 8.37 8.40 4hckA16 LEU 86 HA -0.27 0.31 0.68 -0.75 4.35 4.31 4hckA16 LEU 86 HB2 -0.26 0.00 -0.15 -0.04 1.64 1.19 4hckA16 LEU 86 HB3 -0.72 -0.04 0.10 -0.04 1.64 0.94 4hckA16 LEU 86 HG -0.09 0.16 0.02 -0.04 1.64 1.68 4hckA16 LEU 86 HD13 -0.00 -0.03 -0.24 -0.04 0.93 0.61 4hckA16 LEU 86 HD23 -0.12 0.00 -0.06 -0.04 0.89 0.66 4hckA16 TYR 87 H 0.11 0.20 -0.15 -0.55 8.29 7.89 4hckA16 TYR 87 HA 0.03 0.05 0.65 -0.75 4.56 4.54 4hckA16 TYR 87 HB2 -0.08 0.02 -0.04 -0.04 3.06 2.91 4hckA16 TYR 87 HB3 -0.17 -0.02 0.08 -0.04 2.98 2.82 4hckA16 TYR 87 HD2 0.08 0.03 0.02 -0.04 7.15 7.24 4hckA16 TYR 87 HE2 0.10 -0.06 -0.07 -0.04 6.85 6.78 4hckA16 ASP 88 H 0.13 0.11 0.08 -0.55 8.40 8.17 4hckA16 ASP 88 HA 0.14 -0.03 0.30 -0.75 4.63 4.29 4hckA16 ASP 88 HB2 0.03 0.02 0.12 -0.04 2.71 2.84 4hckA16 ASP 88 HB3 -0.00 0.06 0.01 -0.04 2.70 2.73 4hckA16 TYR 89 H -0.16 0.49 0.14 -0.55 8.29 8.22 4hckA16 TYR 89 HA -0.19 0.09 0.67 -0.75 4.56 4.38 4hckA16 TYR 89 HB2 -0.32 0.14 -0.40 -0.04 3.06 2.43 4hckA16 TYR 89 HB3 -2.03 -0.13 0.04 -0.04 2.98 0.82 4hckA16 TYR 89 HD2 -0.16 0.06 -0.11 -0.04 7.15 6.90 4hckA16 TYR 89 HE2 0.21 -0.06 -0.08 -0.04 6.85 6.88 4hckA16 GLU 90 H -0.70 0.18 0.11 -0.55 8.60 7.63 4hckA16 GLU 90 HA -0.19 0.06 0.78 -0.75 4.29 4.18 4hckA16 GLU 90 HB2 -0.29 0.01 0.12 -0.04 2.09 1.89 4hckA16 GLU 90 HB3 -0.15 0.07 0.03 -0.04 1.99 1.90 4hckA16 GLU 90 HG2 -0.19 -0.09 -0.16 -0.04 2.34 1.86 4hckA16 GLU 90 HG3 -0.13 0.03 -0.02 -0.04 2.34 2.18 4hckA16 ALA 91 H -0.07 0.07 0.07 -0.55 8.40 7.93 4hckA16 ALA 91 HA 0.12 -0.04 0.13 -0.75 4.34 3.79 4hckA16 ALA 91 HB3 0.03 0.02 -0.08 -0.04 1.41 1.34 4hckA16 ILE 92 H 0.14 -0.01 0.06 -0.55 8.25 7.89 4hckA16 ILE 92 HA -0.01 0.16 0.56 -0.75 4.18 4.13 4hckA16 ILE 92 HB 0.05 -0.02 0.18 -0.04 1.89 2.06 4hckA16 ILE 92 HG12 0.30 0.10 -0.12 -0.04 1.49 1.73 4hckA16 ILE 92 HG13 0.13 -0.09 -0.12 -0.04 1.21 1.09 4hckA16 ILE 92 HG23 -0.06 0.10 -0.16 -0.04 0.93 0.77 4hckA16 ILE 92 HD13 0.15 -0.01 -0.02 -0.04 0.88 0.96 4hckA16 HIS 93 H 0.07 0.21 0.08 -0.55 8.41 8.23 4hckA16 HIS 93 HA -0.08 0.14 0.38 -0.75 4.63 4.31 4hckA16 HIS 93 HB2 -0.07 -0.03 -0.61 -0.04 3.26 2.51 4hckA16 HIS 93 HB3 0.12 -0.08 -0.13 -0.04 3.20 3.06 4hckA16 HIS 93 HD2 -0.19 0.20 0.14 -0.04 6.97 7.07 4hckA16 HIS 93 HE1 -0.02 0.01 0.03 -0.04 7.75 7.73 4hckA16 HIS 94 H 0.37 0.14 0.09 -0.55 8.41 8.46 4hckA16 HIS 94 HA 0.05 0.14 0.49 -0.75 4.63 4.55 4hckA16 HIS 94 HB2 0.21 -0.08 0.22 -0.04 3.26 3.58 4hckA16 HIS 94 HB3 0.09 0.09 0.09 -0.04 3.20 3.43 4hckA16 HIS 94 HD2 0.01 0.03 0.02 -0.04 6.97 6.99 4hckA16 HIS 94 HE1 -0.08 0.03 0.00 -0.04 7.75 7.65 4hckA16 GLU 95 H 0.39 0.08 0.02 -0.55 8.60 8.55 4hckA16 GLU 95 HA 0.04 0.26 0.67 -0.75 4.29 4.51 4hckA16 GLU 95 HB2 0.05 -0.03 0.11 -0.04 2.09 2.19 4hckA16 GLU 95 HB3 -0.38 -0.06 0.17 -0.04 1.99 1.68 4hckA16 GLU 95 HG2 -0.12 -0.03 0.01 -0.04 2.34 2.16 4hckA16 GLU 95 HG3 -0.22 0.02 0.08 -0.04 2.34 2.18 4hckA16 ASP 96 H 0.15 0.53 -0.65 -0.55 8.40 7.89 4hckA16 ASP 96 HA 0.37 -0.08 0.68 -0.75 4.63 4.85 4hckA16 ASP 96 HB2 0.25 -0.09 0.08 -0.04 2.71 2.91 4hckA16 ASP 96 HB3 0.30 -0.03 -0.17 -0.04 2.70 2.76 4hckA16 LEU 97 H 0.28 0.25 0.11 -0.55 8.37 8.46 4hckA16 LEU 97 HA 0.11 0.14 0.70 -0.75 4.35 4.55 4hckA16 LEU 97 HB2 0.13 -0.05 -0.47 -0.04 1.64 1.22 4hckA16 LEU 97 HB3 0.29 0.18 -0.08 -0.04 1.64 1.98 4hckA16 LEU 97 HG 0.12 0.01 -0.10 -0.04 1.64 1.64 4hckA16 LEU 97 HD13 0.10 -0.05 -0.24 -0.04 0.93 0.69 4hckA16 LEU 97 HD23 0.28 0.00 -0.44 -0.04 0.89 0.69 4hckA16 SER 98 H 0.07 0.16 0.10 -0.55 8.46 8.24 4hckA16 SER 98 HA -0.14 0.27 0.74 -0.75 4.49 4.61 4hckA16 SER 98 HB2 -0.01 0.01 0.24 -0.04 3.95 4.16 4hckA16 SER 98 HB3 -0.09 0.14 0.29 -0.04 3.93 4.23 4hckA16 PHE 99 H -0.79 0.26 0.24 -0.55 8.34 7.50 4hckA16 PHE 99 HA 0.07 0.14 0.83 -0.75 4.62 4.91 4hckA16 PHE 99 HB2 0.07 -0.14 0.15 -0.04 3.15 3.19 4hckA16 PHE 99 HB3 0.09 -0.01 -0.13 -0.04 3.06 2.97 4hckA16 PHE 99 HD2 0.12 0.09 -0.19 -0.04 7.28 7.26 4hckA16 PHE 99 HE2 0.09 0.11 -0.04 -0.04 7.38 7.50 4hckA16 PHE 99 HZ -0.21 -0.01 -0.08 -0.04 7.32 6.98 4hckA16 GLN 100 H 0.33 0.07 0.16 -0.55 8.47 8.48 4hckA16 GLN 100 HA 0.14 0.16 0.87 -0.75 4.36 4.78 4hckA16 GLN 100 HB2 0.11 -0.01 -0.01 -0.04 2.15 2.20 4hckA16 GLN 100 HB3 0.08 -0.07 -0.01 -0.04 2.02 1.97 4hckA16 GLN 100 HG2 0.05 -0.03 0.06 -0.04 2.40 2.43 4hckA16 GLN 100 HG3 0.05 0.12 -0.02 -0.04 2.39 2.51 4hckA16 GLN 100 HE21 0.04 0.04 -0.12 -0.04 6.97 6.89 4hckA16 GLN 100 HE22 0.03 0.03 -0.05 -0.04 7.69 7.66 4hckA16 LYS 101 H 0.08 0.14 -0.02 -0.55 8.42 8.06 4hckA16 LYS 101 HA 0.03 -0.04 -0.29 -0.75 4.32 3.27 4hckA16 LYS 101 HB2 0.04 -0.10 0.06 -0.04 1.87 1.82 4hckA16 LYS 101 HB3 0.00 0.00 -0.06 -0.04 1.79 1.70 4hckA16 LYS 101 HG2 -0.07 0.02 -0.09 -0.04 1.46 1.27 4hckA16 LYS 101 HG3 -0.14 0.35 -0.07 -0.04 1.46 1.56 4hckA16 LYS 101 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 4hckA16 LYS 101 HD3 0.01 0.05 0.06 -0.04 1.68 1.76 4hckA16 LYS 101 HE2 0.16 0.09 0.13 -0.04 2.99 3.32 4hckA16 LYS 101 HE3 0.08 -0.30 0.13 -0.04 2.99 2.86 4hckA16 GLY 102 H 0.03 -0.14 -0.53 -0.55 8.43 7.24 4hckA16 GLY 102 HA2 -0.05 0.31 0.69 -0.51 4.01 4.44 4hckA16 GLY 102 HA3 -0.02 -0.07 0.29 -0.51 4.01 3.69 4hckA16 ASP 103 H 0.03 0.41 -0.04 -0.55 8.40 8.25 4hckA16 ASP 103 HA 0.03 0.16 0.68 -0.75 4.63 4.74 4hckA16 ASP 103 HB2 0.11 0.00 0.20 -0.04 2.71 2.98 4hckA16 ASP 103 HB3 0.08 0.03 0.10 -0.04 2.70 2.86 4hckA16 GLN 104 H 0.02 0.13 0.24 -0.55 8.47 8.31 4hckA16 GLN 104 HA -0.02 0.30 1.13 -0.75 4.36 5.02 4hckA16 GLN 104 HB2 0.01 -0.07 0.15 -0.04 2.15 2.20 4hckA16 GLN 104 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 4hckA16 GLN 104 HG2 -0.01 0.12 0.01 -0.04 2.40 2.47 4hckA16 GLN 104 HG3 -0.00 0.01 -0.14 -0.04 2.39 2.22 4hckA16 GLN 104 HE21 -0.00 0.07 -0.02 -0.04 6.97 6.98 4hckA16 GLN 104 HE22 -0.00 -0.03 -0.06 -0.04 7.69 7.56 4hckA16 MET 105 H -0.01 0.79 0.34 -0.55 8.47 9.04 4hckA16 MET 105 HA 0.03 0.12 0.94 -0.75 4.52 4.85 4hckA16 MET 105 HB2 -0.00 -0.03 -0.19 -0.04 2.15 1.89 4hckA16 MET 105 HB3 0.05 0.03 -0.33 -0.04 2.03 1.74 4hckA16 MET 105 HG2 0.06 -0.03 -0.22 -0.04 2.63 2.40 4hckA16 MET 105 HG3 -0.00 -0.16 -0.75 -0.04 2.56 1.60 4hckA16 MET 105 HE3 -0.52 -0.01 -0.24 -0.04 2.10 1.29 4hckA16 VAL 106 H 0.02 0.68 0.37 -0.55 8.24 8.76 4hckA16 VAL 106 HA 0.00 0.10 0.99 -0.75 4.13 4.47 4hckA16 VAL 106 HB 0.01 -0.04 0.13 -0.04 2.12 2.18 4hckA16 VAL 106 HG13 -0.00 0.04 0.06 -0.04 0.97 1.02 4hckA16 VAL 106 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 4hckA16 VAL 107 H -0.01 0.83 0.50 -0.55 8.24 9.00 4hckA16 VAL 107 HA 0.03 0.07 0.77 -0.75 4.13 4.25 4hckA16 VAL 107 HB -0.06 0.11 0.16 -0.04 2.12 2.29 4hckA16 VAL 107 HG13 -0.12 -0.05 -0.07 -0.04 0.97 0.68 4hckA16 VAL 107 HG23 -0.02 -0.03 -0.30 -0.04 0.95 0.56 4hckA16 LEU 108 H 0.03 0.74 0.48 -0.55 8.37 9.07 4hckA16 LEU 108 HA -0.00 0.11 0.69 -0.75 4.35 4.39 4hckA16 LEU 108 HB2 0.03 0.15 0.09 -0.04 1.64 1.86 4hckA16 LEU 108 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.57 4hckA16 LEU 108 HG 0.01 0.02 -0.15 -0.04 1.64 1.48 4hckA16 LEU 108 HD13 0.02 0.05 -0.40 -0.04 0.93 0.56 4hckA16 LEU 108 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 4hckA16 GLU 109 H 0.00 0.21 0.23 -0.55 8.60 8.49 4hckA16 GLU 109 HA -0.04 0.17 0.56 -0.75 4.29 4.23 4hckA16 GLU 109 HB2 0.05 -0.07 -0.08 -0.04 2.09 1.94 4hckA16 GLU 109 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 4hckA16 GLU 109 HG2 -0.00 0.11 0.19 -0.04 2.34 2.59 4hckA16 GLU 109 HG3 0.01 0.01 -0.36 -0.04 2.34 1.96 4hckA16 GLU 110 H -0.06 0.20 0.03 -0.55 8.60 8.22 4hckA16 GLU 110 HA -0.47 0.14 0.89 -0.75 4.29 4.10 4hckA16 GLU 110 HB2 -0.20 -0.04 -0.10 -0.04 2.09 1.72 4hckA16 GLU 110 HB3 -0.17 0.02 0.21 -0.04 1.99 2.00 4hckA16 GLU 110 HG2 -0.38 0.01 -0.02 -0.04 2.34 1.91 4hckA16 GLU 110 HG3 -0.84 0.03 0.04 -0.04 2.34 1.52 4hckA16 SER 111 H 0.08 0.05 -0.05 -0.55 8.46 8.00 4hckA16 SER 111 HA 0.11 0.16 0.65 -0.75 4.49 4.66 4hckA16 SER 111 HB2 0.18 -0.06 0.04 -0.04 3.95 4.08 4hckA16 SER 111 HB3 0.39 0.25 0.09 -0.04 3.93 4.62 4hckA16 GLY 112 H 0.21 0.15 0.14 -0.55 8.43 8.38 4hckA16 GLY 112 HA2 0.33 0.19 0.81 -0.51 4.01 4.83 4hckA16 GLY 112 HA3 0.15 0.05 0.28 -0.51 4.01 3.98 4hckA16 GLU 113 H 0.01 0.20 0.04 -0.55 8.60 8.30 4hckA16 GLU 113 HA -0.42 0.01 0.38 -0.75 4.29 3.50 4hckA16 GLU 113 HB2 0.01 -0.02 -0.52 -0.04 2.09 1.52 4hckA16 GLU 113 HB3 -0.02 0.03 0.18 -0.04 1.99 2.14 4hckA16 GLU 113 HG2 -0.19 0.00 0.02 -0.04 2.34 2.13 4hckA16 GLU 113 HG3 -0.05 0.04 -0.02 -0.04 2.34 2.26 4hckA16 TRP 114 H 0.20 0.77 0.19 -0.55 7.97 8.58 4hckA16 TRP 114 HA -0.15 0.09 0.73 -0.75 4.62 4.53 4hckA16 TRP 114 HB2 -0.07 0.05 0.14 -0.04 3.23 3.32 4hckA16 TRP 114 HB3 -0.05 -0.03 -0.07 -0.04 3.23 3.04 4hckA16 TRP 114 HD1 -0.10 0.07 0.04 -0.04 7.22 7.19 4hckA16 TRP 114 HE1 -0.08 0.03 -0.05 -0.04 10.20 10.06 4hckA16 TRP 114 HE3 0.02 -0.07 -0.20 -0.04 7.59 7.30 4hckA16 TRP 114 HZ2 -0.00 0.03 -0.04 -0.04 7.44 7.38 4hckA16 TRP 114 HZ3 0.10 0.02 -0.12 -0.04 7.13 7.09 4hckA16 TRP 114 HH2 0.19 0.05 -0.05 -0.04 7.19 7.34 4hckA16 TRP 115 H 0.09 0.39 0.12 -0.55 7.97 8.02 4hckA16 TRP 115 HA 0.14 0.03 0.67 -0.75 4.62 4.70 4hckA16 TRP 115 HB2 0.04 0.06 -0.00 -0.04 3.23 3.29 4hckA16 TRP 115 HB3 0.05 0.08 -0.05 -0.04 3.23 3.27 4hckA16 TRP 115 HD1 0.06 -0.04 -0.77 -0.04 7.22 6.43 4hckA16 TRP 115 HE1 -0.01 0.17 -0.10 -0.04 10.20 10.22 4hckA16 TRP 115 HE3 -0.03 -0.01 -0.14 -0.04 7.59 7.36 4hckA16 TRP 115 HZ2 -0.04 -0.00 -0.03 -0.04 7.44 7.32 4hckA16 TRP 115 HZ3 -0.05 -0.03 -0.11 -0.04 7.13 6.90 4hckA16 TRP 115 HH2 -0.05 0.03 -0.02 -0.04 7.19 7.11 4hckA16 LYS 116 H 0.27 0.10 0.08 -0.55 8.42 8.31 4hckA16 LYS 116 HA 0.14 0.36 0.76 -0.75 4.32 4.82 4hckA16 LYS 116 HB2 0.16 -0.07 0.07 -0.04 1.87 1.99 4hckA16 LYS 116 HB3 0.06 -0.07 0.10 -0.04 1.79 1.84 4hckA16 LYS 116 HG2 -0.13 0.13 -0.11 -0.04 1.46 1.31 4hckA16 LYS 116 HG3 -0.18 -0.03 -0.17 -0.04 1.46 1.03 4hckA16 LYS 116 HD2 0.07 -0.04 -0.06 -0.04 1.69 1.61 4hckA16 LYS 116 HD3 -0.01 0.00 -0.09 -0.04 1.68 1.55 4hckA16 LYS 116 HE2 -0.13 0.05 -0.08 -0.04 2.99 2.79 4hckA16 LYS 116 HE3 -0.21 -0.03 -0.07 -0.04 2.99 2.64 4hckA16 ALA 117 H 0.12 0.60 0.28 -0.55 8.40 8.85 4hckA16 ALA 117 HA 0.06 0.12 1.12 -0.75 4.34 4.89 4hckA16 ALA 117 HB3 0.10 -0.04 -0.23 -0.04 1.41 1.20 4hckA16 ARG 118 H 0.04 0.65 0.31 -0.55 8.46 8.91 4hckA16 ARG 118 HA 0.04 0.22 1.19 -0.75 4.34 5.03 4hckA16 ARG 118 HB2 0.02 -0.01 -0.11 -0.04 1.90 1.76 4hckA16 ARG 118 HB3 0.02 -0.10 0.12 -0.04 1.80 1.80 4hckA16 ARG 118 HG2 0.03 0.22 -0.32 -0.04 1.67 1.56 4hckA16 ARG 118 HG3 0.02 0.02 -0.27 -0.04 1.67 1.39 4hckA16 ARG 118 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.09 4hckA16 ARG 118 HD3 0.02 -0.14 -0.20 -0.04 3.22 2.85 4hckA16 SER 119 H 0.06 0.42 0.11 -0.55 8.46 8.51 4hckA16 SER 119 HA 0.06 0.12 0.69 -0.75 4.49 4.60 4hckA16 SER 119 HB2 0.11 0.07 0.00 -0.04 3.95 4.09 4hckA16 SER 119 HB3 0.07 -0.12 0.12 -0.04 3.93 3.95 4hckA16 LEU 120 H 0.03 0.38 0.37 -0.55 8.37 8.60 4hckA16 LEU 120 HA 0.02 0.13 0.49 -0.75 4.35 4.24 4hckA16 LEU 120 HB2 0.02 0.01 0.14 -0.04 1.64 1.78 4hckA16 LEU 120 HB3 0.02 0.05 0.08 -0.04 1.64 1.74 4hckA16 LEU 120 HG 0.02 0.01 0.09 -0.04 1.64 1.72 4hckA16 LEU 120 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 4hckA16 LEU 120 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 4hckA16 ALA 121 H 0.04 0.08 -0.05 -0.55 8.40 7.92 4hckA16 ALA 121 HA 0.02 0.10 0.40 -0.75 4.34 4.11 4hckA16 ALA 121 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 4hckA16 THR 122 H 0.04 0.01 -0.42 -0.55 8.28 7.35 4hckA16 THR 122 HA 0.02 0.24 0.80 -0.75 4.39 4.69 4hckA16 THR 122 HB 0.03 0.03 0.10 -0.04 4.32 4.44 4hckA16 THR 122 HG23 0.03 0.05 -0.19 -0.04 1.22 1.07 4hckA16 ARG 123 H 0.03 0.04 -0.13 -0.55 8.46 7.84 4hckA16 ARG 123 HA 0.02 -0.02 0.31 -0.75 4.34 3.90 4hckA16 ARG 123 HB2 0.02 0.20 -0.22 -0.04 1.90 1.85 4hckA16 ARG 123 HB3 0.01 -0.05 0.19 -0.04 1.80 1.91 4hckA16 ARG 123 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.58 4hckA16 ARG 123 HG3 0.02 -0.00 0.06 -0.04 1.67 1.71 4hckA16 ARG 123 HD2 0.02 0.26 -0.20 -0.04 3.22 3.25 4hckA16 ARG 123 HD3 0.02 0.01 -0.50 -0.04 3.22 2.70 4hckA16 LYS 124 H 0.04 0.04 -0.26 -0.55 8.42 7.68 4hckA16 LYS 124 HA 0.02 0.21 0.75 -0.75 4.32 4.55 4hckA16 LYS 124 HB2 0.05 -0.13 -0.00 -0.04 1.87 1.75 4hckA16 LYS 124 HB3 0.04 0.01 0.11 -0.04 1.79 1.90 4hckA16 LYS 124 HG2 0.02 0.10 -0.08 -0.04 1.46 1.46 4hckA16 LYS 124 HG3 0.03 0.02 -0.20 -0.04 1.46 1.26 4hckA16 LYS 124 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 4hckA16 LYS 124 HD3 0.04 -0.07 0.01 -0.04 1.68 1.62 4hckA16 LYS 124 HE2 0.03 0.00 0.05 -0.04 2.99 3.04 4hckA16 LYS 124 HE3 0.02 0.04 0.03 -0.04 2.99 3.04 4hckA16 GLU 125 H 0.02 0.26 0.18 -0.55 8.60 8.51 4hckA16 GLU 125 HA 0.04 0.13 0.91 -0.75 4.29 4.61 4hckA16 GLU 125 HB2 0.00 0.03 -0.18 -0.04 2.09 1.90 4hckA16 GLU 125 HB3 0.02 0.02 -0.28 -0.04 1.99 1.70 4hckA16 GLU 125 HG2 -0.01 0.00 0.06 -0.04 2.34 2.35 4hckA16 GLU 125 HG3 -0.01 -0.00 -0.12 -0.04 2.34 2.17 4hckA16 GLY 126 H 0.03 0.63 0.23 -0.55 8.43 8.77 4hckA16 GLY 126 HA2 -0.25 0.12 0.38 -0.51 4.01 3.75 4hckA16 GLY 126 HA3 -0.02 -0.06 -0.24 -0.51 4.01 3.18 4hckA16 TYR 127 H 0.08 -0.00 0.30 -0.55 8.29 8.12 4hckA16 TYR 127 HA 0.24 0.30 0.66 -0.75 4.56 5.01 4hckA16 TYR 127 HB2 0.26 -0.10 -0.01 -0.04 3.06 3.17 4hckA16 TYR 127 HB3 0.44 -0.06 -0.05 -0.04 2.98 3.28 4hckA16 TYR 127 HD2 0.11 -0.07 -0.30 -0.04 7.15 6.84 4hckA16 TYR 127 HE2 0.05 -0.13 -0.17 -0.04 6.85 6.55 4hckA16 ILE 128 H 0.45 0.21 0.13 -0.55 8.25 8.49 4hckA16 ILE 128 HA 0.46 0.18 0.60 -0.75 4.18 4.66 4hckA16 ILE 128 HB -0.06 0.02 -0.18 -0.04 1.89 1.62 4hckA16 ILE 128 HG12 0.23 0.02 -0.28 -0.04 1.49 1.42 4hckA16 ILE 128 HG13 0.24 -0.12 0.14 -0.04 1.21 1.43 4hckA16 ILE 128 HG23 0.29 0.03 -0.29 -0.04 0.93 0.92 4hckA16 ILE 128 HD13 0.17 -0.01 -0.27 -0.04 0.88 0.73 4hckA16 PRO 129 HA -1.08 0.08 0.40 -0.51 4.44 3.33 4hckA16 PRO 129 HB2 -0.31 0.03 0.05 -0.04 2.28 2.01 4hckA16 PRO 129 HB3 -0.76 0.04 0.04 -0.04 2.02 1.30 4hckA16 PRO 129 HG2 -1.48 0.09 0.01 -0.04 2.03 0.61 4hckA16 PRO 129 HG3 -0.80 0.04 0.01 -0.04 2.03 1.24 4hckA16 PRO 129 HD2 -0.01 0.15 0.08 -0.04 3.68 3.86 4hckA16 PRO 129 HD3 -0.01 0.12 0.02 -0.04 3.65 3.74 4hckA16 SER 130 H -0.91 0.60 0.44 -0.55 8.46 8.05 4hckA16 SER 130 HA -0.97 0.02 0.29 -0.75 4.49 3.08 4hckA16 SER 130 HB2 -1.05 -0.04 0.11 -0.04 3.95 2.93 4hckA16 SER 130 HB3 -2.03 -0.01 0.06 -0.04 3.93 1.91 4hckA16 ASN 131 H -0.63 0.02 -0.60 -0.55 8.53 6.78 4hckA16 ASN 131 HA -0.40 0.13 0.54 -0.75 4.76 4.27 4hckA16 ASN 131 HB2 -0.60 0.03 0.16 -0.04 2.88 2.43 4hckA16 ASN 131 HB3 -0.46 -0.04 0.05 -0.04 2.79 2.30 4hckA16 ASN 131 HD21 -1.42 0.03 -0.07 -0.04 7.03 5.53 4hckA16 ASN 131 HD22 -0.41 -0.01 -0.09 -0.04 7.74 7.18 4hckA16 TYR 132 H -0.22 0.29 -0.68 -0.55 8.29 7.13 4hckA16 TYR 132 HA 0.05 0.12 0.52 -0.75 4.56 4.51 4hckA16 TYR 132 HB2 -0.08 0.02 -0.10 -0.04 3.06 2.86 4hckA16 TYR 132 HB3 0.28 -0.06 0.13 -0.04 2.98 3.28 4hckA16 TYR 132 HD2 -0.58 -0.05 -0.01 -0.04 7.15 6.47 4hckA16 TYR 132 HE2 -0.29 -0.04 -0.00 -0.04 6.85 6.48 4hckA16 VAL 133 H -0.00 0.33 0.06 -0.55 8.24 8.08 4hckA16 VAL 133 HA -0.02 0.05 0.77 -0.75 4.13 4.18 4hckA16 VAL 133 HB -0.19 0.08 -0.38 -0.04 2.12 1.59 4hckA16 VAL 133 HG13 -0.13 0.03 -0.18 -0.04 0.97 0.65 4hckA16 VAL 133 HG23 -0.06 0.04 -0.32 -0.04 0.95 0.57 4hckA16 ALA 134 H -0.01 0.38 0.21 -0.55 8.40 8.43 4hckA16 ALA 134 HA 0.06 0.17 0.93 -0.75 4.34 4.74 4hckA16 ALA 134 HB3 0.00 0.04 0.04 -0.04 1.41 1.46 4hckA16 ARG 135 H 0.10 0.18 0.12 -0.55 8.46 8.31 4hckA16 ARG 135 HA 0.05 0.08 0.78 -0.75 4.34 4.49 4hckA16 ARG 135 HB2 0.17 -0.03 0.06 -0.04 1.90 2.06 4hckA16 ARG 135 HB3 0.02 -0.01 0.04 -0.04 1.80 1.81 4hckA16 ARG 135 HG2 -0.02 0.17 -0.08 -0.04 1.67 1.70 4hckA16 ARG 135 HG3 -0.10 -0.06 -0.12 -0.04 1.67 1.36 4hckA16 ARG 135 HD2 -0.08 -0.00 -0.24 -0.04 3.22 2.86 4hckA16 ARG 135 HD3 -0.15 -0.03 -0.09 -0.04 3.22 2.91 4hckA16 VAL 136 H -0.00 0.83 0.52 -0.55 8.24 9.04 4hckA16 VAL 136 HA -0.01 0.12 0.80 -0.75 4.13 4.29 4hckA16 VAL 136 HB -0.01 -0.11 0.05 -0.04 2.12 2.02 4hckA16 VAL 136 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.83 4hckA16 VAL 136 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.90 4hckA16 ASP 137 H -0.01 0.23 0.11 -0.55 8.40 8.18 4hckA16 ASP 137 HA -0.03 0.20 0.68 -0.75 4.63 4.72 4hckA16 ASP 137 HB2 -0.04 0.05 -0.43 -0.04 2.71 2.25 4hckA16 ASP 137 HB3 -0.03 -0.04 -0.02 -0.04 2.70 2.57 4hckA16 SER 138 H -0.02 0.16 -0.02 -0.55 8.46 8.02 4hckA16 SER 138 HA -0.01 0.37 0.67 -0.75 4.49 4.76 4hckA16 SER 138 HB2 -0.02 0.00 -0.01 -0.04 3.95 3.89 4hckA16 SER 138 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.95