============================================================================= 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 -2.995 8.324 -8.561 -99.200 -91.000 TYR 12 0.840 -8.361 0.768 -4.213 -99.200 -91.000 HIS 16 0.900 -11.115 -10.182 -1.659 -99.200 -91.000 HIS 17 0.900 -12.852 -12.077 3.415 -99.200 -91.000 PHE 22 1.000 -4.414 2.899 -1.557 -99.200 -91.000 TRP 37 1.040 -4.702 -6.253 -7.625 -99.200 -91.000 TRP6 37 1.020 -5.725 -4.696 -6.116 -99.200 -91.000 TRP 38 1.040 3.141 -4.566 -6.060 -99.200 -91.000 TRP6 38 1.020 4.099 -2.424 -6.553 -99.200 -91.000 TYR 50 0.840 -5.362 -8.460 -0.806 -99.200 -91.000 TYR 55 0.840 -4.980 4.006 -10.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4hckA9 SER 78 H -0.01 0.21 0.01 -0.55 8.46 8.12 4hckA9 SER 78 HA -0.01 -0.03 0.21 -0.75 4.49 3.90 4hckA9 SER 78 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 4hckA9 SER 78 HB3 -0.01 0.00 0.07 -0.04 3.93 3.95 4hckA9 GLU 79 H -0.02 0.10 0.10 -0.55 8.60 8.23 4hckA9 GLU 79 HA -0.02 -0.03 0.44 -0.75 4.29 3.93 4hckA9 GLU 79 HB2 -0.03 0.05 0.11 -0.04 2.09 2.18 4hckA9 GLU 79 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 4hckA9 GLU 79 HG2 -0.02 -0.07 0.07 -0.04 2.34 2.27 4hckA9 GLU 79 HG3 -0.03 0.07 -0.16 -0.04 2.34 2.17 4hckA9 ASP 80 H -0.03 0.05 0.23 -0.55 8.40 8.10 4hckA9 ASP 80 HA -0.03 0.24 0.76 -0.75 4.63 4.84 4hckA9 ASP 80 HB2 -0.02 -0.15 0.03 -0.04 2.71 2.53 4hckA9 ASP 80 HB3 -0.03 -0.07 0.15 -0.04 2.70 2.71 4hckA9 ILE 81 H -0.04 0.14 0.09 -0.55 8.25 7.89 4hckA9 ILE 81 HA -0.09 0.27 0.90 -0.75 4.18 4.51 4hckA9 ILE 81 HB -0.13 -0.02 0.12 -0.04 1.89 1.81 4hckA9 ILE 81 HG12 -0.04 -0.21 0.12 -0.04 1.49 1.32 4hckA9 ILE 81 HG13 -0.06 0.14 0.05 -0.04 1.21 1.30 4hckA9 ILE 81 HG23 -0.09 -0.02 -0.25 -0.04 0.93 0.54 4hckA9 ILE 81 HD13 -0.04 -0.03 0.03 -0.04 0.88 0.80 4hckA9 ILE 82 H -0.03 0.28 -0.03 -0.55 8.25 7.91 4hckA9 ILE 82 HA -0.01 0.04 1.03 -0.75 4.18 4.48 4hckA9 ILE 82 HB -0.01 0.19 -0.07 -0.04 1.89 1.95 4hckA9 ILE 82 HG12 -0.02 -0.15 -0.23 -0.04 1.49 1.05 4hckA9 ILE 82 HG13 -0.01 -0.01 -0.14 -0.04 1.21 1.00 4hckA9 ILE 82 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 4hckA9 ILE 82 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.63 4hckA9 VAL 83 H 0.01 0.67 0.40 -0.55 8.24 8.76 4hckA9 VAL 83 HA 0.02 0.23 1.10 -0.75 4.13 4.73 4hckA9 VAL 83 HB 0.09 0.03 -0.04 -0.04 2.12 2.17 4hckA9 VAL 83 HG13 0.09 -0.00 -0.37 -0.04 0.97 0.65 4hckA9 VAL 83 HG23 0.05 -0.02 -0.24 -0.04 0.95 0.69 4hckA9 VAL 84 H -0.00 0.43 0.30 -0.55 8.24 8.42 4hckA9 VAL 84 HA -0.04 0.17 1.14 -0.75 4.13 4.66 4hckA9 VAL 84 HB -0.02 -0.05 -0.14 -0.04 2.12 1.88 4hckA9 VAL 84 HG13 -0.04 -0.03 0.02 -0.04 0.97 0.89 4hckA9 VAL 84 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 4hckA9 ALA 85 H -0.09 0.26 -0.01 -0.55 8.40 8.01 4hckA9 ALA 85 HA -0.26 0.04 0.52 -0.75 4.34 3.88 4hckA9 ALA 85 HB3 -0.15 -0.02 0.11 -0.04 1.41 1.30 4hckA9 LEU 86 H -0.06 0.37 0.39 -0.55 8.37 8.52 4hckA9 LEU 86 HA -0.26 0.30 0.71 -0.75 4.35 4.35 4hckA9 LEU 86 HB2 -0.39 0.05 -0.07 -0.04 1.64 1.18 4hckA9 LEU 86 HB3 -0.72 -0.06 0.13 -0.04 1.64 0.95 4hckA9 LEU 86 HG -0.11 0.14 0.01 -0.04 1.64 1.64 4hckA9 LEU 86 HD13 -0.04 -0.04 -0.25 -0.04 0.93 0.56 4hckA9 LEU 86 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.69 4hckA9 TYR 87 H 0.18 0.18 -0.18 -0.55 8.29 7.92 4hckA9 TYR 87 HA 0.15 0.05 0.67 -0.75 4.56 4.67 4hckA9 TYR 87 HB2 0.42 0.01 -0.05 -0.04 3.06 3.39 4hckA9 TYR 87 HB3 0.27 -0.02 0.06 -0.04 2.98 3.25 4hckA9 TYR 87 HD2 0.16 0.04 0.04 -0.04 7.15 7.35 4hckA9 TYR 87 HE2 -0.09 -0.05 -0.04 -0.04 6.85 6.62 4hckA9 ASP 88 H 0.24 0.11 0.08 -0.55 8.40 8.28 4hckA9 ASP 88 HA 0.16 -0.04 0.33 -0.75 4.63 4.33 4hckA9 ASP 88 HB2 0.09 0.03 0.12 -0.04 2.71 2.91 4hckA9 ASP 88 HB3 0.04 0.06 0.04 -0.04 2.70 2.80 4hckA9 TYR 89 H -0.15 0.50 0.17 -0.55 8.29 8.26 4hckA9 TYR 89 HA -0.21 0.07 0.65 -0.75 4.56 4.33 4hckA9 TYR 89 HB2 -0.28 0.14 -0.41 -0.04 3.06 2.47 4hckA9 TYR 89 HB3 -2.09 -0.12 0.03 -0.04 2.98 0.76 4hckA9 TYR 89 HD2 -0.32 0.03 -0.10 -0.04 7.15 6.72 4hckA9 TYR 89 HE2 0.05 -0.07 -0.08 -0.04 6.85 6.71 4hckA9 GLU 90 H -0.68 0.16 0.13 -0.55 8.60 7.67 4hckA9 GLU 90 HA -0.21 0.04 0.77 -0.75 4.29 4.14 4hckA9 GLU 90 HB2 -0.21 -0.04 0.06 -0.04 2.09 1.86 4hckA9 GLU 90 HB3 -0.28 0.07 0.11 -0.04 1.99 1.85 4hckA9 GLU 90 HG2 -0.12 0.13 -0.04 -0.04 2.34 2.26 4hckA9 GLU 90 HG3 -0.11 -0.06 0.08 -0.04 2.34 2.22 4hckA9 ALA 91 H -0.08 0.04 0.07 -0.55 8.40 7.89 4hckA9 ALA 91 HA 0.12 0.04 0.16 -0.75 4.34 3.90 4hckA9 ALA 91 HB3 0.04 -0.01 -0.08 -0.04 1.41 1.32 4hckA9 ILE 92 H 0.10 -0.03 0.07 -0.55 8.25 7.85 4hckA9 ILE 92 HA -0.02 0.10 0.37 -0.75 4.18 3.87 4hckA9 ILE 92 HB -0.05 0.32 -0.22 -0.04 1.89 1.89 4hckA9 ILE 92 HG12 0.02 -0.05 0.15 -0.04 1.49 1.56 4hckA9 ILE 92 HG13 -0.02 -0.00 0.12 -0.04 1.21 1.27 4hckA9 ILE 92 HG23 0.09 -0.03 -0.11 -0.04 0.93 0.84 4hckA9 ILE 92 HD13 -0.02 0.01 0.02 -0.04 0.88 0.84 4hckA9 HIS 93 H 0.06 0.19 0.16 -0.55 8.41 8.27 4hckA9 HIS 93 HA -0.19 0.14 0.39 -0.75 4.63 4.22 4hckA9 HIS 93 HB2 -0.08 0.02 -0.63 -0.04 3.26 2.54 4hckA9 HIS 93 HB3 0.10 -0.07 -0.18 -0.04 3.20 3.01 4hckA9 HIS 93 HD2 -0.16 0.20 0.15 -0.04 6.97 7.12 4hckA9 HIS 93 HE1 -0.02 0.02 0.03 -0.04 7.75 7.73 4hckA9 HIS 94 H -0.07 0.14 0.09 -0.55 8.41 8.02 4hckA9 HIS 94 HA 0.02 0.14 0.53 -0.75 4.63 4.57 4hckA9 HIS 94 HB2 0.14 -0.09 0.23 -0.04 3.26 3.50 4hckA9 HIS 94 HB3 0.05 0.09 0.10 -0.04 3.20 3.39 4hckA9 HIS 94 HD2 -0.12 0.00 0.06 -0.04 6.97 6.86 4hckA9 HIS 94 HE1 -0.06 0.03 -0.01 -0.04 7.75 7.66 4hckA9 GLU 95 H 0.38 0.08 0.04 -0.55 8.60 8.55 4hckA9 GLU 95 HA 0.04 0.24 0.61 -0.75 4.29 4.43 4hckA9 GLU 95 HB2 0.08 -0.04 0.13 -0.04 2.09 2.23 4hckA9 GLU 95 HB3 -0.28 -0.05 0.18 -0.04 1.99 1.79 4hckA9 GLU 95 HG2 -0.10 -0.03 0.01 -0.04 2.34 2.18 4hckA9 GLU 95 HG3 -0.18 0.08 0.05 -0.04 2.34 2.25 4hckA9 ASP 96 H 0.14 0.62 -0.53 -0.55 8.40 8.08 4hckA9 ASP 96 HA 0.31 -0.10 0.77 -0.75 4.63 4.86 4hckA9 ASP 96 HB2 0.22 -0.09 0.11 -0.04 2.71 2.91 4hckA9 ASP 96 HB3 0.29 -0.03 -0.18 -0.04 2.70 2.74 4hckA9 LEU 97 H 0.27 0.26 0.14 -0.55 8.37 8.48 4hckA9 LEU 97 HA 0.11 0.12 0.64 -0.75 4.35 4.47 4hckA9 LEU 97 HB2 0.12 0.06 -0.55 -0.04 1.64 1.22 4hckA9 LEU 97 HB3 0.26 0.14 -0.12 -0.04 1.64 1.88 4hckA9 LEU 97 HG 0.24 0.04 -0.48 -0.04 1.64 1.40 4hckA9 LEU 97 HD13 0.09 -0.01 -0.10 -0.04 0.93 0.88 4hckA9 LEU 97 HD23 0.15 -0.04 -0.21 -0.04 0.89 0.75 4hckA9 SER 98 H 0.08 0.16 0.11 -0.55 8.46 8.26 4hckA9 SER 98 HA -0.12 0.27 0.77 -0.75 4.49 4.66 4hckA9 SER 98 HB2 -0.01 0.02 0.23 -0.04 3.95 4.16 4hckA9 SER 98 HB3 -0.09 0.12 0.28 -0.04 3.93 4.19 4hckA9 PHE 99 H -0.75 0.29 0.24 -0.55 8.34 7.56 4hckA9 PHE 99 HA 0.08 0.14 0.83 -0.75 4.62 4.91 4hckA9 PHE 99 HB2 0.08 -0.12 0.14 -0.04 3.15 3.20 4hckA9 PHE 99 HB3 0.09 -0.02 -0.12 -0.04 3.06 2.97 4hckA9 PHE 99 HD2 0.13 0.10 -0.19 -0.04 7.28 7.29 4hckA9 PHE 99 HE2 0.07 0.11 -0.03 -0.04 7.38 7.49 4hckA9 PHE 99 HZ -0.38 -0.02 -0.07 -0.04 7.32 6.80 4hckA9 GLN 100 H 0.33 0.06 0.16 -0.55 8.47 8.47 4hckA9 GLN 100 HA 0.15 0.15 0.88 -0.75 4.36 4.78 4hckA9 GLN 100 HB2 0.11 -0.00 -0.02 -0.04 2.15 2.20 4hckA9 GLN 100 HB3 0.09 -0.08 -0.00 -0.04 2.02 2.00 4hckA9 GLN 100 HG2 0.07 -0.00 0.10 -0.04 2.40 2.53 4hckA9 GLN 100 HG3 0.06 0.07 -0.10 -0.04 2.39 2.38 4hckA9 GLN 100 HE21 0.03 0.02 -0.00 -0.04 6.97 6.98 4hckA9 GLN 100 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 4hckA9 LYS 101 H 0.11 0.13 -0.03 -0.55 8.42 8.08 4hckA9 LYS 101 HA 0.08 -0.03 -0.22 -0.75 4.32 3.40 4hckA9 LYS 101 HB2 0.08 -0.10 0.06 -0.04 1.87 1.87 4hckA9 LYS 101 HB3 0.03 0.00 -0.05 -0.04 1.79 1.73 4hckA9 LYS 101 HG2 -0.05 0.02 -0.11 -0.04 1.46 1.27 4hckA9 LYS 101 HG3 -0.09 0.33 -0.14 -0.04 1.46 1.52 4hckA9 LYS 101 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 4hckA9 LYS 101 HD3 0.04 0.05 0.05 -0.04 1.68 1.78 4hckA9 LYS 101 HE2 0.26 0.12 0.17 -0.04 2.99 3.49 4hckA9 LYS 101 HE3 0.15 -0.28 0.13 -0.04 2.99 2.95 4hckA9 GLY 102 H 0.05 -0.11 -0.46 -0.55 8.43 7.36 4hckA9 GLY 102 HA2 -0.03 0.34 0.73 -0.51 4.01 4.54 4hckA9 GLY 102 HA3 -0.01 -0.07 0.29 -0.51 4.01 3.72 4hckA9 ASP 103 H 0.05 0.44 -0.11 -0.55 8.40 8.23 4hckA9 ASP 103 HA 0.04 0.15 0.67 -0.75 4.63 4.74 4hckA9 ASP 103 HB2 0.14 0.08 0.19 -0.04 2.71 3.09 4hckA9 ASP 103 HB3 0.10 0.04 0.09 -0.04 2.70 2.89 4hckA9 GLN 104 H 0.03 0.12 0.24 -0.55 8.47 8.31 4hckA9 GLN 104 HA -0.01 0.32 1.12 -0.75 4.36 5.04 4hckA9 GLN 104 HB2 0.01 -0.08 0.14 -0.04 2.15 2.18 4hckA9 GLN 104 HB3 0.01 0.02 0.01 -0.04 2.02 2.01 4hckA9 GLN 104 HG2 -0.01 0.12 -0.05 -0.04 2.40 2.42 4hckA9 GLN 104 HG3 0.00 0.01 -0.15 -0.04 2.39 2.21 4hckA9 GLN 104 HE21 -0.00 0.08 -0.04 -0.04 6.97 6.96 4hckA9 GLN 104 HE22 -0.00 -0.02 -0.07 -0.04 7.69 7.56 4hckA9 MET 105 H -0.01 0.88 0.37 -0.55 8.47 9.17 4hckA9 MET 105 HA 0.03 0.08 0.90 -0.75 4.52 4.77 4hckA9 MET 105 HB2 -0.02 -0.00 -0.18 -0.04 2.15 1.91 4hckA9 MET 105 HB3 0.03 0.03 -0.28 -0.04 2.03 1.77 4hckA9 MET 105 HG2 0.06 -0.03 -0.17 -0.04 2.63 2.45 4hckA9 MET 105 HG3 -0.00 -0.14 -0.74 -0.04 2.56 1.64 4hckA9 MET 105 HE3 -0.64 -0.01 -0.23 -0.04 2.10 1.19 4hckA9 VAL 106 H 0.02 0.66 0.34 -0.55 8.24 8.72 4hckA9 VAL 106 HA 0.00 0.10 0.88 -0.75 4.13 4.36 4hckA9 VAL 106 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 4hckA9 VAL 106 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.90 4hckA9 VAL 106 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 4hckA9 VAL 107 H -0.02 0.41 0.22 -0.55 8.24 8.31 4hckA9 VAL 107 HA 0.04 0.06 0.84 -0.75 4.13 4.31 4hckA9 VAL 107 HB -0.08 0.02 0.20 -0.04 2.12 2.22 4hckA9 VAL 107 HG13 -0.09 -0.07 -0.11 -0.04 0.97 0.65 4hckA9 VAL 107 HG23 -0.01 -0.05 -0.11 -0.04 0.95 0.74 4hckA9 LEU 108 H 0.03 0.80 0.51 -0.55 8.37 9.16 4hckA9 LEU 108 HA -0.00 0.11 0.69 -0.75 4.35 4.39 4hckA9 LEU 108 HB2 0.02 0.15 0.09 -0.04 1.64 1.86 4hckA9 LEU 108 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.57 4hckA9 LEU 108 HG 0.01 0.01 -0.16 -0.04 1.64 1.46 4hckA9 LEU 108 HD13 0.02 0.05 -0.35 -0.04 0.93 0.62 4hckA9 LEU 108 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.73 4hckA9 GLU 109 H 0.02 0.21 0.22 -0.55 8.60 8.50 4hckA9 GLU 109 HA -0.02 0.14 0.61 -0.75 4.29 4.27 4hckA9 GLU 109 HB2 0.06 -0.08 -0.06 -0.04 2.09 1.96 4hckA9 GLU 109 HB3 0.05 0.04 -0.05 -0.04 1.99 1.98 4hckA9 GLU 109 HG2 0.01 0.03 0.15 -0.04 2.34 2.50 4hckA9 GLU 109 HG3 0.02 0.08 -0.38 -0.04 2.34 2.01 4hckA9 GLU 110 H -0.05 0.21 0.13 -0.55 8.60 8.35 4hckA9 GLU 110 HA -0.35 0.09 0.81 -0.75 4.29 4.08 4hckA9 GLU 110 HB2 -0.12 -0.00 0.12 -0.04 2.09 2.05 4hckA9 GLU 110 HB3 -0.18 0.07 -0.05 -0.04 1.99 1.79 4hckA9 GLU 110 HG2 -0.54 0.01 -0.05 -0.04 2.34 1.73 4hckA9 GLU 110 HG3 -0.27 -0.03 -0.25 -0.04 2.34 1.75 4hckA9 SER 111 H 0.03 0.09 -0.01 -0.55 8.46 8.02 4hckA9 SER 111 HA 0.13 0.23 0.86 -0.75 4.49 4.96 4hckA9 SER 111 HB2 0.22 0.05 -0.13 -0.04 3.95 4.05 4hckA9 SER 111 HB3 0.48 0.03 0.09 -0.04 3.93 4.49 4hckA9 GLY 112 H 0.54 0.08 -0.10 -0.55 8.43 8.40 4hckA9 GLY 112 HA2 0.37 0.17 0.48 -0.51 4.01 4.52 4hckA9 GLY 112 HA3 0.20 0.03 0.36 -0.51 4.01 4.09 4hckA9 GLU 113 H 0.08 0.18 0.13 -0.55 8.60 8.44 4hckA9 GLU 113 HA -0.37 0.18 0.62 -0.75 4.29 3.97 4hckA9 GLU 113 HB2 -0.28 0.02 0.09 -0.04 2.09 1.87 4hckA9 GLU 113 HB3 -0.08 0.06 0.07 -0.04 1.99 1.99 4hckA9 GLU 113 HG2 0.15 -0.14 0.08 -0.04 2.34 2.38 4hckA9 GLU 113 HG3 0.16 0.04 -0.07 -0.04 2.34 2.42 4hckA9 TRP 114 H 0.14 0.01 -0.10 -0.55 7.97 7.47 4hckA9 TRP 114 HA -0.17 0.13 0.86 -0.75 4.62 4.69 4hckA9 TRP 114 HB2 -0.01 -0.05 0.09 -0.04 3.23 3.21 4hckA9 TRP 114 HB3 0.03 0.06 -0.01 -0.04 3.23 3.26 4hckA9 TRP 114 HD1 -0.07 -0.03 -0.11 -0.04 7.22 6.96 4hckA9 TRP 114 HE1 -0.09 0.03 -0.06 -0.04 10.20 10.05 4hckA9 TRP 114 HE3 0.06 -0.04 -0.14 -0.04 7.59 7.42 4hckA9 TRP 114 HZ2 -0.05 0.04 -0.04 -0.04 7.44 7.35 4hckA9 TRP 114 HZ3 0.06 0.02 -0.32 -0.04 7.13 6.85 4hckA9 TRP 114 HH2 0.06 0.06 -0.08 -0.04 7.19 7.20 4hckA9 TRP 115 H 0.01 0.35 0.12 -0.55 7.97 7.91 4hckA9 TRP 115 HA 0.15 0.11 0.77 -0.75 4.62 4.89 4hckA9 TRP 115 HB2 0.04 0.06 0.00 -0.04 3.23 3.29 4hckA9 TRP 115 HB3 0.05 0.12 0.03 -0.04 3.23 3.38 4hckA9 TRP 115 HD1 0.08 -0.07 -0.39 -0.04 7.22 6.80 4hckA9 TRP 115 HE1 0.01 0.06 -0.09 -0.04 10.20 10.14 4hckA9 TRP 115 HE3 -0.03 -0.01 -0.13 -0.04 7.59 7.37 4hckA9 TRP 115 HZ2 -0.02 0.03 -0.01 -0.04 7.44 7.39 4hckA9 TRP 115 HZ3 -0.05 -0.02 -0.18 -0.04 7.13 6.84 4hckA9 TRP 115 HH2 -0.03 0.02 -0.02 -0.04 7.19 7.11 4hckA9 LYS 116 H 0.27 0.23 0.16 -0.55 8.42 8.53 4hckA9 LYS 116 HA 0.14 0.36 0.89 -0.75 4.32 4.96 4hckA9 LYS 116 HB2 0.15 -0.04 0.06 -0.04 1.87 2.00 4hckA9 LYS 116 HB3 0.06 -0.08 0.13 -0.04 1.79 1.85 4hckA9 LYS 116 HG2 -0.13 0.10 -0.09 -0.04 1.46 1.30 4hckA9 LYS 116 HG3 -0.23 -0.03 -0.17 -0.04 1.46 0.99 4hckA9 LYS 116 HD2 0.06 -0.03 -0.08 -0.04 1.69 1.60 4hckA9 LYS 116 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 4hckA9 LYS 116 HE2 -0.26 0.07 -0.09 -0.04 2.99 2.67 4hckA9 LYS 116 HE3 -0.10 -0.05 -0.05 -0.04 2.99 2.75 4hckA9 ALA 117 H 0.12 0.44 0.20 -0.55 8.40 8.61 4hckA9 ALA 117 HA 0.06 0.07 1.13 -0.75 4.34 4.85 4hckA9 ALA 117 HB3 0.09 -0.03 -0.22 -0.04 1.41 1.21 4hckA9 ARG 118 H 0.04 0.73 0.32 -0.55 8.46 8.99 4hckA9 ARG 118 HA 0.04 0.22 1.20 -0.75 4.34 5.04 4hckA9 ARG 118 HB2 0.02 -0.01 -0.13 -0.04 1.90 1.74 4hckA9 ARG 118 HB3 0.02 -0.08 0.10 -0.04 1.80 1.80 4hckA9 ARG 118 HG2 0.03 0.21 -0.33 -0.04 1.67 1.54 4hckA9 ARG 118 HG3 0.02 0.02 -0.30 -0.04 1.67 1.36 4hckA9 ARG 118 HD2 0.01 -0.01 -0.11 -0.04 3.22 3.08 4hckA9 ARG 118 HD3 0.02 -0.14 -0.23 -0.04 3.22 2.83 4hckA9 SER 119 H 0.06 0.43 0.14 -0.55 8.46 8.55 4hckA9 SER 119 HA 0.06 0.14 0.72 -0.75 4.49 4.65 4hckA9 SER 119 HB2 0.12 0.07 0.00 -0.04 3.95 4.10 4hckA9 SER 119 HB3 0.08 -0.07 0.15 -0.04 3.93 4.04 4hckA9 LEU 120 H 0.03 0.36 0.35 -0.55 8.37 8.56 4hckA9 LEU 120 HA 0.02 0.12 0.47 -0.75 4.35 4.20 4hckA9 LEU 120 HB2 0.02 0.01 0.11 -0.04 1.64 1.74 4hckA9 LEU 120 HB3 0.02 0.05 0.08 -0.04 1.64 1.74 4hckA9 LEU 120 HG 0.02 0.02 0.07 -0.04 1.64 1.72 4hckA9 LEU 120 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 4hckA9 LEU 120 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 4hckA9 ALA 121 H 0.04 0.07 -0.12 -0.55 8.40 7.84 4hckA9 ALA 121 HA 0.03 0.10 0.42 -0.75 4.34 4.13 4hckA9 ALA 121 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 4hckA9 THR 122 H 0.04 0.04 -0.36 -0.55 8.28 7.46 4hckA9 THR 122 HA 0.03 0.24 0.79 -0.75 4.39 4.69 4hckA9 THR 122 HB 0.03 0.03 0.11 -0.04 4.32 4.45 4hckA9 THR 122 HG23 0.03 0.03 -0.13 -0.04 1.22 1.11 4hckA9 ARG 123 H 0.03 0.07 -0.08 -0.55 8.46 7.93 4hckA9 ARG 123 HA 0.02 -0.02 0.29 -0.75 4.34 3.87 4hckA9 ARG 123 HB2 0.02 0.21 -0.07 -0.04 1.90 2.01 4hckA9 ARG 123 HB3 0.02 -0.05 0.16 -0.04 1.80 1.88 4hckA9 ARG 123 HG2 0.02 0.05 -0.01 -0.04 1.67 1.69 4hckA9 ARG 123 HG3 0.02 0.02 -0.31 -0.04 1.67 1.35 4hckA9 ARG 123 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 4hckA9 ARG 123 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 4hckA9 LYS 124 H 0.04 0.04 -0.25 -0.55 8.42 7.69 4hckA9 LYS 124 HA 0.03 0.22 0.78 -0.75 4.32 4.60 4hckA9 LYS 124 HB2 0.05 -0.13 -0.00 -0.04 1.87 1.75 4hckA9 LYS 124 HB3 0.04 0.02 0.11 -0.04 1.79 1.91 4hckA9 LYS 124 HG2 0.03 0.11 -0.11 -0.04 1.46 1.44 4hckA9 LYS 124 HG3 0.03 0.00 -0.19 -0.04 1.46 1.26 4hckA9 LYS 124 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 4hckA9 LYS 124 HD3 0.04 -0.07 0.02 -0.04 1.68 1.63 4hckA9 LYS 124 HE2 0.03 0.01 0.06 -0.04 2.99 3.05 4hckA9 LYS 124 HE3 0.02 0.04 0.03 -0.04 2.99 3.04 4hckA9 GLU 125 H 0.03 0.26 0.17 -0.55 8.60 8.51 4hckA9 GLU 125 HA 0.04 0.13 0.92 -0.75 4.29 4.63 4hckA9 GLU 125 HB2 0.00 0.04 -0.20 -0.04 2.09 1.89 4hckA9 GLU 125 HB3 0.02 0.01 -0.31 -0.04 1.99 1.66 4hckA9 GLU 125 HG2 -0.01 0.00 0.09 -0.04 2.34 2.39 4hckA9 GLU 125 HG3 -0.01 -0.00 -0.12 -0.04 2.34 2.17 4hckA9 GLY 126 H 0.03 0.56 0.18 -0.55 8.43 8.65 4hckA9 GLY 126 HA2 -0.25 0.15 0.34 -0.51 4.01 3.74 4hckA9 GLY 126 HA3 -0.02 -0.13 -0.25 -0.51 4.01 3.10 4hckA9 TYR 127 H 0.09 -0.03 0.30 -0.55 8.29 8.10 4hckA9 TYR 127 HA 0.26 0.23 0.68 -0.75 4.56 4.98 4hckA9 TYR 127 HB2 0.13 -0.10 0.06 -0.04 3.06 3.10 4hckA9 TYR 127 HB3 0.19 -0.02 -0.03 -0.04 2.98 3.08 4hckA9 TYR 127 HD2 0.05 -0.08 -0.21 -0.04 7.15 6.86 4hckA9 TYR 127 HE2 0.04 -0.13 -0.17 -0.04 6.85 6.55 4hckA9 ILE 128 H 0.59 0.31 0.13 -0.55 8.25 8.73 4hckA9 ILE 128 HA 0.43 0.18 0.61 -0.75 4.18 4.65 4hckA9 ILE 128 HB -0.17 0.02 -0.18 -0.04 1.89 1.52 4hckA9 ILE 128 HG12 0.21 -0.05 -0.24 -0.04 1.49 1.37 4hckA9 ILE 128 HG13 0.22 -0.02 0.14 -0.04 1.21 1.50 4hckA9 ILE 128 HG23 0.29 0.03 -0.27 -0.04 0.93 0.93 4hckA9 ILE 128 HD13 0.12 -0.01 -0.27 -0.04 0.88 0.69 4hckA9 PRO 129 HA -1.64 0.08 0.45 -0.51 4.44 2.82 4hckA9 PRO 129 HB2 -0.49 0.02 0.10 -0.04 2.28 1.87 4hckA9 PRO 129 HB3 -0.82 0.05 0.07 -0.04 2.02 1.28 4hckA9 PRO 129 HG2 -1.36 0.09 0.02 -0.04 2.03 0.74 4hckA9 PRO 129 HG3 -0.94 0.04 0.04 -0.04 2.03 1.13 4hckA9 PRO 129 HD2 -0.29 0.15 0.09 -0.04 3.68 3.59 4hckA9 PRO 129 HD3 -0.15 0.11 0.01 -0.04 3.65 3.59 4hckA9 SER 130 H -0.93 0.35 0.42 -0.55 8.46 7.76 4hckA9 SER 130 HA -1.20 0.02 0.30 -0.75 4.49 2.85 4hckA9 SER 130 HB2 -1.03 -0.01 0.14 -0.04 3.95 3.00 4hckA9 SER 130 HB3 -2.28 0.07 0.06 -0.04 3.93 1.74 4hckA9 ASN 131 H -0.52 0.05 -0.53 -0.55 8.53 6.99 4hckA9 ASN 131 HA -0.25 0.14 0.58 -0.75 4.76 4.48 4hckA9 ASN 131 HB2 -0.16 0.02 0.17 -0.04 2.88 2.87 4hckA9 ASN 131 HB3 -0.23 -0.03 0.07 -0.04 2.79 2.56 4hckA9 ASN 131 HD21 0.13 0.01 -0.01 -0.04 7.03 7.12 4hckA9 ASN 131 HD22 -0.00 -0.01 -0.04 -0.04 7.74 7.64 4hckA9 TYR 132 H -0.15 0.43 -0.53 -0.55 8.29 7.49 4hckA9 TYR 132 HA 0.04 0.15 0.69 -0.75 4.56 4.68 4hckA9 TYR 132 HB2 -0.18 0.07 -0.03 -0.04 3.06 2.89 4hckA9 TYR 132 HB3 0.18 -0.06 0.13 -0.04 2.98 3.19 4hckA9 TYR 132 HD2 -0.29 -0.13 -0.32 -0.04 7.15 6.37 4hckA9 TYR 132 HE2 -0.30 -0.04 -0.02 -0.04 6.85 6.45 4hckA9 VAL 133 H -0.08 0.32 -0.01 -0.55 8.24 7.92 4hckA9 VAL 133 HA -0.04 0.09 0.84 -0.75 4.13 4.26 4hckA9 VAL 133 HB -0.21 0.03 -0.35 -0.04 2.12 1.54 4hckA9 VAL 133 HG13 -0.16 0.03 -0.17 -0.04 0.97 0.63 4hckA9 VAL 133 HG23 -0.02 0.04 -0.31 -0.04 0.95 0.62 4hckA9 ALA 134 H -0.01 0.37 0.24 -0.55 8.40 8.45 4hckA9 ALA 134 HA 0.06 0.18 0.93 -0.75 4.34 4.76 4hckA9 ALA 134 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 4hckA9 ARG 135 H 0.10 0.17 0.15 -0.55 8.46 8.33 4hckA9 ARG 135 HA 0.05 0.10 0.67 -0.75 4.34 4.40 4hckA9 ARG 135 HB2 0.11 -0.01 0.01 -0.04 1.90 1.97 4hckA9 ARG 135 HB3 0.04 -0.02 0.16 -0.04 1.80 1.94 4hckA9 ARG 135 HG2 -0.10 -0.04 -0.08 -0.04 1.67 1.42 4hckA9 ARG 135 HG3 -0.07 0.15 -0.16 -0.04 1.67 1.55 4hckA9 ARG 135 HD2 -0.23 0.03 -0.13 -0.04 3.22 2.85 4hckA9 ARG 135 HD3 -0.47 -0.04 -0.08 -0.04 3.22 2.59 4hckA9 VAL 136 H -0.01 0.74 0.39 -0.55 8.24 8.81 4hckA9 VAL 136 HA -0.01 0.07 0.72 -0.75 4.13 4.16 4hckA9 VAL 136 HB -0.01 -0.13 0.10 -0.04 2.12 2.04 4hckA9 VAL 136 HG13 -0.00 0.03 -0.26 -0.04 0.97 0.70 4hckA9 VAL 136 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 4hckA9 ASP 137 H -0.02 0.09 0.12 -0.55 8.40 8.04 4hckA9 ASP 137 HA -0.03 0.03 0.65 -0.75 4.63 4.53 4hckA9 ASP 137 HB2 -0.02 0.09 0.10 -0.04 2.71 2.84 4hckA9 ASP 137 HB3 -0.02 0.03 0.28 -0.04 2.70 2.95 4hckA9 SER 138 H -0.02 0.24 0.06 -0.55 8.46 8.19 4hckA9 SER 138 HA -0.01 0.27 0.68 -0.75 4.49 4.67 4hckA9 SER 138 HB2 -0.01 -0.07 -0.10 -0.04 3.95 3.73 4hckA9 SER 138 HB3 -0.01 0.07 0.06 -0.04 3.93 4.01