============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 4 0.840 0.118 0.408 11.061 -99.200 -91.000 PHE 8 1.000 1.674 -10.004 4.771 -99.200 -91.000 PHE 18 1.000 1.701 9.110 10.136 -99.200 -91.000 TYR 28 0.840 -7.186 2.345 5.468 -99.200 -91.000 PHE 30 1.000 -0.503 11.421 6.110 -99.200 -91.000 HIS 34 0.900 10.020 17.210 -3.018 -99.200 -91.000 HIS 63 0.900 26.635 11.828 1.147 -99.200 -91.000 HIS 74 0.900 6.198 5.299 10.061 -99.200 -91.000 TYR 82 0.840 13.859 -1.756 -12.956 -99.200 -91.000 PHE 88 1.000 5.860 -4.749 -6.260 -99.200 -91.000 TYR 91 0.840 3.110 -7.999 0.028 -99.200 -91.000 PHE 95 1.000 -4.242 -8.195 -0.849 -99.200 -91.000 HIS 102 0.900 -10.523 -12.428 8.241 -99.200 -91.000 PHE 116 1.000 -11.713 -7.844 -1.253 -99.200 -91.000 TRP 123 1.040 -5.548 -1.510 -6.003 -99.200 -91.000 TRP6 123 1.020 -4.146 -3.018 -4.847 -99.200 -91.000 PHE 133 1.000 -1.016 3.195 -12.782 -99.200 -91.000 PHE 138 1.000 5.100 -0.372 -6.089 -99.200 -91.000 PHE 139 1.000 9.658 5.169 -0.755 -99.200 -91.000 TYR 158 0.840 2.351 10.351 -11.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwbA9 MET 1 HA -0.03 -0.07 0.18 -0.75 4.52 3.85 2kwbA9 MET 1 HB2 -0.01 0.01 0.11 -0.04 2.15 2.21 2kwbA9 MET 1 HB3 -0.02 0.02 -0.07 -0.04 2.03 1.93 2kwbA9 MET 1 HG2 -0.02 -0.04 0.03 -0.04 2.63 2.56 2kwbA9 MET 1 HG3 -0.02 0.00 0.00 -0.04 2.56 2.50 2kwbA9 MET 1 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.96 2kwbA9 LEU 2 H -0.02 0.33 0.23 -0.55 8.37 8.36 2kwbA9 LEU 2 HA 0.01 0.12 0.94 -0.75 4.35 4.65 2kwbA9 LEU 2 HB2 0.00 -0.03 0.04 -0.04 1.64 1.62 2kwbA9 LEU 2 HB3 0.02 0.05 0.13 -0.04 1.64 1.80 2kwbA9 LEU 2 HG 0.05 0.06 -0.17 -0.04 1.64 1.54 2kwbA9 LEU 2 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2kwbA9 LEU 2 HD23 0.02 -0.04 -0.07 -0.04 0.89 0.76 2kwbA9 ILE 3 H 0.02 0.36 0.34 -0.55 8.25 8.41 2kwbA9 ILE 3 HA -0.02 0.21 1.18 -0.75 4.18 4.79 2kwbA9 ILE 3 HB -0.01 0.14 0.15 -0.04 1.89 2.13 2kwbA9 ILE 3 HG12 -0.03 -0.02 -0.17 -0.04 1.49 1.22 2kwbA9 ILE 3 HG13 -0.01 -0.02 -0.26 -0.04 1.21 0.87 2kwbA9 ILE 3 HG23 -0.08 -0.00 -0.11 -0.04 0.93 0.70 2kwbA9 ILE 3 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.73 2kwbA9 TYR 4 H -0.22 0.68 0.38 -0.55 8.29 8.58 2kwbA9 TYR 4 HA -0.02 0.22 0.95 -0.75 4.56 4.96 2kwbA9 TYR 4 HB2 -0.05 -0.02 -0.09 -0.04 3.06 2.86 2kwbA9 TYR 4 HB3 -0.05 -0.01 -0.16 -0.04 2.98 2.72 2kwbA9 TYR 4 HD2 -0.00 -0.04 -0.26 -0.04 7.15 6.80 2kwbA9 TYR 4 HE2 0.02 -0.04 -0.16 -0.04 6.85 6.63 2kwbA9 LYS 5 H 0.15 0.68 0.16 -0.55 8.42 8.85 2kwbA9 LYS 5 HA 0.02 0.04 0.70 -0.75 4.32 4.34 2kwbA9 LYS 5 HB2 0.01 -0.02 -0.01 -0.04 1.87 1.81 2kwbA9 LYS 5 HB3 -0.01 0.07 -0.14 -0.04 1.79 1.68 2kwbA9 LYS 5 HG2 0.02 0.07 -0.15 -0.04 1.46 1.36 2kwbA9 LYS 5 HG3 0.03 -0.10 0.17 -0.04 1.46 1.52 2kwbA9 LYS 5 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.59 2kwbA9 LYS 5 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.55 2kwbA9 LYS 5 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2kwbA9 LYS 5 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 2kwbA9 ASP 6 H 0.17 0.09 0.05 -0.55 8.40 8.17 2kwbA9 ASP 6 HA 0.11 0.50 0.83 -0.75 4.63 5.32 2kwbA9 ASP 6 HB2 0.24 -0.21 0.11 -0.04 2.71 2.80 2kwbA9 ASP 6 HB3 0.25 0.03 0.07 -0.04 2.70 3.02 2kwbA9 ILE 7 H -0.04 0.39 0.27 -0.55 8.25 8.32 2kwbA9 ILE 7 HA -0.17 0.14 0.47 -0.75 4.18 3.87 2kwbA9 ILE 7 HB -0.39 0.02 0.14 -0.04 1.89 1.62 2kwbA9 ILE 7 HG12 -0.21 -0.10 0.16 -0.04 1.49 1.30 2kwbA9 ILE 7 HG13 -1.41 0.00 -0.18 -0.04 1.21 -0.41 2kwbA9 ILE 7 HG23 -0.19 0.05 0.13 -0.04 0.93 0.88 2kwbA9 ILE 7 HD13 -0.20 0.03 0.06 -0.04 0.88 0.72 2kwbA9 PHE 8 H 0.05 -0.13 -0.55 -0.55 8.34 7.16 2kwbA9 PHE 8 HA 0.03 0.27 0.81 -0.75 4.62 4.97 2kwbA9 PHE 8 HB2 0.10 -0.07 -0.17 -0.04 3.15 2.97 2kwbA9 PHE 8 HB3 0.07 0.04 -0.07 -0.04 3.06 3.06 2kwbA9 PHE 8 HD2 0.09 -0.04 -0.08 -0.04 7.28 7.22 2kwbA9 PHE 8 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.26 2kwbA9 PHE 8 HZ -0.29 0.01 -0.04 -0.04 7.32 6.95 2kwbA9 THR 9 H 0.16 -0.08 -0.11 -0.55 8.28 7.70 2kwbA9 THR 9 HA 0.09 0.23 0.47 -0.75 4.39 4.43 2kwbA9 THR 9 HB 0.10 -0.34 0.12 -0.04 4.32 4.15 2kwbA9 THR 9 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 2kwbA9 ASP 10 H 0.03 0.45 -0.17 -0.55 8.40 8.16 2kwbA9 ASP 10 HA -0.00 -0.01 0.22 -0.75 4.63 4.09 2kwbA9 ASP 10 HB2 -0.02 0.02 0.01 -0.04 2.71 2.68 2kwbA9 ASP 10 HB3 -0.02 0.10 -0.04 -0.04 2.70 2.70 2kwbA9 ASP 11 H 0.02 0.05 -0.79 -0.55 8.40 7.14 2kwbA9 ASP 11 HA 0.00 0.09 0.41 -0.75 4.63 4.38 2kwbA9 ASP 11 HB2 0.02 0.00 0.01 -0.04 2.71 2.71 2kwbA9 ASP 11 HB3 0.03 -0.00 0.05 -0.04 2.70 2.73 2kwbA9 GLU 12 H 0.01 0.19 0.04 -0.55 8.60 8.29 2kwbA9 GLU 12 HA -0.01 0.20 0.91 -0.75 4.29 4.64 2kwbA9 GLU 12 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 2kwbA9 GLU 12 HB3 -0.01 0.00 0.16 -0.04 1.99 2.10 2kwbA9 GLU 12 HG2 0.00 0.07 -0.07 -0.04 2.34 2.30 2kwbA9 GLU 12 HG3 0.01 -0.10 -0.24 -0.04 2.34 1.97 2kwbA9 LEU 13 H -0.03 0.32 0.06 -0.55 8.37 8.18 2kwbA9 LEU 13 HA -0.10 0.01 0.34 -0.75 4.35 3.85 2kwbA9 LEU 13 HB2 -0.05 0.19 -0.31 -0.04 1.64 1.43 2kwbA9 LEU 13 HB3 -0.09 -0.06 0.03 -0.04 1.64 1.48 2kwbA9 LEU 13 HG -0.03 -0.02 -0.15 -0.04 1.64 1.40 2kwbA9 LEU 13 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 2kwbA9 LEU 13 HD23 -0.02 0.00 -0.31 -0.04 0.89 0.52 2kwbA9 SER 14 H -0.31 0.41 0.28 -0.55 8.46 8.30 2kwbA9 SER 14 HA -0.16 0.16 0.57 -0.75 4.49 4.30 2kwbA9 SER 14 HB2 -1.34 -0.09 0.03 -0.04 3.95 2.51 2kwbA9 SER 14 HB3 -0.30 -0.00 0.01 -0.04 3.93 3.60 2kwbA9 SER 15 H -0.06 0.20 0.14 -0.55 8.46 8.19 2kwbA9 SER 15 HA -0.03 0.25 1.07 -0.75 4.49 5.03 2kwbA9 SER 15 HB2 -0.02 0.08 -0.04 -0.04 3.95 3.93 2kwbA9 SER 15 HB3 -0.04 -0.01 -0.06 -0.04 3.93 3.79 2kwbA9 ASP 16 H 0.07 0.62 0.35 -0.55 8.40 8.89 2kwbA9 ASP 16 HA -0.00 0.16 0.61 -0.75 4.63 4.64 2kwbA9 ASP 16 HB2 0.36 -0.03 -0.13 -0.04 2.71 2.87 2kwbA9 ASP 16 HB3 0.16 -0.16 0.06 -0.04 2.70 2.72 2kwbA9 SER 17 H -0.53 0.17 -0.01 -0.55 8.46 7.55 2kwbA9 SER 17 HA -0.11 0.07 0.51 -0.75 4.49 4.20 2kwbA9 SER 17 HB2 -0.12 0.08 -0.08 -0.04 3.95 3.78 2kwbA9 SER 17 HB3 -0.24 -0.00 0.13 -0.04 3.93 3.77 2kwbA9 PHE 18 H -0.02 0.19 -0.02 -0.55 8.34 7.93 2kwbA9 PHE 18 HA -0.11 0.27 0.87 -0.75 4.62 4.89 2kwbA9 PHE 18 HB2 -0.37 -0.05 -0.00 -0.04 3.15 2.68 2kwbA9 PHE 18 HB3 -1.14 0.03 -0.12 -0.04 3.06 1.79 2kwbA9 PHE 18 HD2 -0.37 0.01 -0.09 -0.04 7.28 6.78 2kwbA9 PHE 18 HE2 0.09 0.01 -0.07 -0.04 7.38 7.37 2kwbA9 PHE 18 HZ -0.01 0.04 -0.06 -0.04 7.32 7.26 2kwbA9 PRO 19 HA 0.13 0.06 0.47 -0.51 4.44 4.59 2kwbA9 PRO 19 HB2 0.20 0.00 0.21 -0.04 2.28 2.66 2kwbA9 PRO 19 HB3 0.12 0.04 0.09 -0.04 2.02 2.23 2kwbA9 PRO 19 HG2 0.17 0.04 0.08 -0.04 2.03 2.28 2kwbA9 PRO 19 HG3 0.10 0.05 0.02 -0.04 2.03 2.16 2kwbA9 PRO 19 HD2 0.53 0.09 0.15 -0.04 3.68 4.42 2kwbA9 PRO 19 HD3 0.12 0.22 0.08 -0.04 3.65 4.02 2kwbA9 MET 20 H 0.14 0.26 0.30 -0.55 8.47 8.63 2kwbA9 MET 20 HA 0.31 0.20 0.69 -0.75 4.52 4.96 2kwbA9 MET 20 HB2 0.11 -0.01 0.02 -0.04 2.15 2.23 2kwbA9 MET 20 HB3 0.22 -0.09 -0.14 -0.04 2.03 1.99 2kwbA9 MET 20 HG2 0.12 -0.03 -0.28 -0.04 2.63 2.40 2kwbA9 MET 20 HG3 0.03 0.21 -0.17 -0.04 2.56 2.58 2kwbA9 MET 20 HE3 -0.29 -0.01 -0.16 -0.04 2.10 1.59 2kwbA9 LYS 21 H 0.17 0.76 0.37 -0.55 8.42 9.16 2kwbA9 LYS 21 HA 0.09 0.16 0.87 -0.75 4.32 4.69 2kwbA9 LYS 21 HB2 0.07 0.02 0.26 -0.04 1.87 2.18 2kwbA9 LYS 21 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.77 2kwbA9 LYS 21 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 2kwbA9 LYS 21 HG3 0.05 0.03 -0.02 -0.04 1.46 1.48 2kwbA9 LYS 21 HD2 0.11 -0.03 -0.35 -0.04 1.69 1.38 2kwbA9 LYS 21 HD3 0.07 0.03 0.10 -0.04 1.68 1.84 2kwbA9 LYS 21 HE2 0.05 0.09 0.02 -0.04 2.99 3.10 2kwbA9 LYS 21 HE3 0.02 -0.05 0.01 -0.04 2.99 2.92 2kwbA9 LEU 22 H 0.06 0.24 0.07 -0.55 8.37 8.20 2kwbA9 LEU 22 HA -0.22 0.12 0.57 -0.75 4.35 4.07 2kwbA9 LEU 22 HB2 -0.22 0.03 0.02 -0.04 1.64 1.42 2kwbA9 LEU 22 HB3 -0.08 0.01 0.17 -0.04 1.64 1.70 2kwbA9 LEU 22 HG -0.21 -0.15 -0.24 -0.04 1.64 1.00 2kwbA9 LEU 22 HD13 -0.90 0.05 -0.47 -0.04 0.93 -0.43 2kwbA9 LEU 22 HD23 -0.15 0.04 -0.07 -0.04 0.89 0.66 2kwbA9 VAL 23 H -0.05 0.54 0.45 -0.55 8.24 8.62 2kwbA9 VAL 23 HA -0.02 0.04 0.51 -0.75 4.13 3.90 2kwbA9 VAL 23 HB 0.01 0.03 0.07 -0.04 2.12 2.18 2kwbA9 VAL 23 HG13 0.01 0.04 0.03 -0.04 0.97 1.00 2kwbA9 VAL 23 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 2kwbA9 ASP 24 H -0.02 0.20 0.20 -0.55 8.40 8.24 2kwbA9 ASP 24 HA -0.01 0.07 0.33 -0.75 4.63 4.27 2kwbA9 ASP 24 HB2 0.00 -0.00 -0.10 -0.04 2.71 2.57 2kwbA9 ASP 24 HB3 -0.04 0.11 -0.01 -0.04 2.70 2.72 2kwbA9 ASP 25 H -0.06 0.19 -0.67 -0.55 8.40 7.31 2kwbA9 ASP 25 HA -0.10 0.05 0.12 -0.75 4.63 3.93 2kwbA9 ASP 25 HB2 -0.03 0.17 0.00 -0.04 2.71 2.82 2kwbA9 ASP 25 HB3 -0.04 -0.02 0.17 -0.04 2.70 2.77 2kwbA9 LEU 26 H -0.13 0.32 -0.46 -0.55 8.37 7.55 2kwbA9 LEU 26 HA -0.10 0.15 0.88 -0.75 4.35 4.51 2kwbA9 LEU 26 HB2 -0.11 0.16 -0.13 -0.04 1.64 1.51 2kwbA9 LEU 26 HB3 -0.21 0.01 0.01 -0.04 1.64 1.42 2kwbA9 LEU 26 HG -0.53 -0.09 -0.09 -0.04 1.64 0.89 2kwbA9 LEU 26 HD13 -0.13 -0.00 0.02 -0.04 0.93 0.78 2kwbA9 LEU 26 HD23 -0.34 -0.00 -0.11 -0.04 0.89 0.40 2kwbA9 VAL 27 H -0.17 0.42 0.20 -0.55 8.24 8.14 2kwbA9 VAL 27 HA -0.16 0.13 1.04 -0.75 4.13 4.39 2kwbA9 VAL 27 HB 0.02 0.05 0.03 -0.04 2.12 2.18 2kwbA9 VAL 27 HG13 -0.32 -0.03 -0.27 -0.04 0.97 0.31 2kwbA9 VAL 27 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 2kwbA9 TYR 28 H 0.15 0.62 0.33 -0.55 8.29 8.85 2kwbA9 TYR 28 HA 0.02 0.14 0.71 -0.75 4.56 4.67 2kwbA9 TYR 28 HB2 -0.01 -0.07 0.02 -0.04 3.06 2.96 2kwbA9 TYR 28 HB3 0.02 -0.00 -0.13 -0.04 2.98 2.82 2kwbA9 TYR 28 HD2 0.00 0.02 -0.23 -0.04 7.15 6.90 2kwbA9 TYR 28 HE2 0.00 0.07 -0.11 -0.04 6.85 6.77 2kwbA9 GLU 29 H 0.15 0.52 0.34 -0.55 8.60 9.05 2kwbA9 GLU 29 HA 0.11 0.63 1.11 -0.75 4.29 5.39 2kwbA9 GLU 29 HB2 0.06 0.00 -0.03 -0.04 2.09 2.08 2kwbA9 GLU 29 HB3 0.06 -0.03 0.18 -0.04 1.99 2.15 2kwbA9 GLU 29 HG2 0.03 -0.05 -0.23 -0.04 2.34 2.05 2kwbA9 GLU 29 HG3 0.04 0.05 -0.03 -0.04 2.34 2.36 2kwbA9 PHE 30 H 0.15 0.42 0.29 -0.55 8.34 8.65 2kwbA9 PHE 30 HA 0.03 0.21 0.95 -0.75 4.62 5.05 2kwbA9 PHE 30 HB2 -0.02 0.01 -0.19 -0.04 3.15 2.90 2kwbA9 PHE 30 HB3 -0.08 -0.07 0.04 -0.04 3.06 2.91 2kwbA9 PHE 30 HD2 -0.02 0.02 -0.27 -0.04 7.28 6.97 2kwbA9 PHE 30 HE2 0.09 -0.04 -0.09 -0.04 7.38 7.31 2kwbA9 PHE 30 HZ 0.26 0.01 -0.02 -0.04 7.32 7.53 2kwbA9 LYS 31 H -0.52 0.24 0.14 -0.55 8.42 7.72 2kwbA9 LYS 31 HA -0.19 0.08 0.74 -0.75 4.32 4.20 2kwbA9 LYS 31 HB2 -0.15 -0.03 0.07 -0.04 1.87 1.72 2kwbA9 LYS 31 HB3 -0.25 0.02 0.15 -0.04 1.79 1.67 2kwbA9 LYS 31 HG2 -0.09 -0.00 0.01 -0.04 1.46 1.35 2kwbA9 LYS 31 HG3 -0.08 -0.02 0.00 -0.04 1.46 1.32 2kwbA9 LYS 31 HD2 -0.12 0.21 -0.19 -0.04 1.69 1.55 2kwbA9 LYS 31 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 2kwbA9 LYS 31 HE2 -0.17 -0.06 -0.14 -0.04 2.99 2.59 2kwbA9 LYS 31 HE3 -0.08 -0.00 -0.14 -0.04 2.99 2.73 2kwbA9 GLY 32 H -0.13 0.21 0.15 -0.55 8.43 8.11 2kwbA9 GLY 32 HA2 -0.12 0.24 0.85 -0.51 4.01 4.47 2kwbA9 GLY 32 HA3 -0.01 -0.11 0.33 -0.51 4.01 3.71 2kwbA9 LYS 33 H 0.02 0.04 0.19 -0.55 8.42 8.12 2kwbA9 LYS 33 HA 0.02 0.24 0.97 -0.75 4.32 4.80 2kwbA9 LYS 33 HB2 0.01 0.08 -0.06 -0.04 1.87 1.86 2kwbA9 LYS 33 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 2kwbA9 LYS 33 HG2 0.02 0.05 -0.40 -0.04 1.46 1.09 2kwbA9 LYS 33 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 2kwbA9 LYS 33 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 2kwbA9 LYS 33 HD3 0.01 0.03 -0.06 -0.04 1.68 1.63 2kwbA9 LYS 33 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 2kwbA9 LYS 33 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 2kwbA9 HIS 34 H 0.11 0.19 0.13 -0.55 8.41 8.30 2kwbA9 HIS 34 HA -0.00 0.18 0.77 -0.75 4.63 4.83 2kwbA9 HIS 34 HB2 -0.00 0.01 0.13 -0.04 3.26 3.35 2kwbA9 HIS 34 HB3 -0.00 -0.04 0.15 -0.04 3.20 3.27 2kwbA9 HIS 34 HD2 -0.00 0.20 -0.02 -0.04 6.97 7.11 2kwbA9 HIS 34 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.63 2kwbA9 VAL 35 H -0.18 0.57 0.48 -0.55 8.24 8.57 2kwbA9 VAL 35 HA -0.14 0.15 0.87 -0.75 4.13 4.25 2kwbA9 VAL 35 HB -0.05 0.01 -0.03 -0.04 2.12 2.00 2kwbA9 VAL 35 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.66 2kwbA9 VAL 35 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.75 2kwbA9 VAL 36 H -0.09 0.20 -0.03 -0.55 8.24 7.78 2kwbA9 VAL 36 HA -0.09 0.07 0.92 -0.75 4.13 4.28 2kwbA9 VAL 36 HB -0.05 0.02 -0.12 -0.04 2.12 1.94 2kwbA9 VAL 36 HG13 -0.14 -0.01 -0.21 -0.04 0.97 0.58 2kwbA9 VAL 36 HG23 -0.04 -0.03 -0.05 -0.04 0.95 0.79 2kwbA9 ARG 37 H -0.03 0.51 -0.13 -0.55 8.46 8.26 2kwbA9 ARG 37 HA -0.01 0.43 0.66 -0.75 4.34 4.67 2kwbA9 ARG 37 HB2 0.00 0.07 0.20 -0.04 1.90 2.13 2kwbA9 ARG 37 HB3 0.00 -0.09 -0.03 -0.04 1.80 1.64 2kwbA9 ARG 37 HG2 -0.01 0.03 -0.16 -0.04 1.67 1.48 2kwbA9 ARG 37 HG3 -0.02 -0.02 -0.09 -0.04 1.67 1.50 2kwbA9 ARG 37 HD2 0.00 0.02 -0.02 -0.04 3.22 3.17 2kwbA9 ARG 37 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 2kwbA9 LYS 38 H -0.00 0.69 0.28 -0.55 8.42 8.83 2kwbA9 LYS 38 HA 0.01 0.14 0.88 -0.75 4.32 4.59 2kwbA9 LYS 38 HB2 -0.00 -0.05 0.22 -0.04 1.87 1.99 2kwbA9 LYS 38 HB3 0.00 0.06 0.06 -0.04 1.79 1.87 2kwbA9 LYS 38 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.33 2kwbA9 LYS 38 HG3 -0.01 0.05 -0.25 -0.04 1.46 1.21 2kwbA9 LYS 38 HD2 -0.01 0.01 0.02 -0.04 1.69 1.68 2kwbA9 LYS 38 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2kwbA9 LYS 38 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2kwbA9 LYS 38 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2kwbA9 GLU 39 H 0.04 0.29 0.13 -0.55 8.60 8.51 2kwbA9 GLU 39 HA 0.04 0.08 0.33 -0.75 4.29 3.98 2kwbA9 GLU 39 HB2 0.06 0.02 -0.05 -0.04 2.09 2.07 2kwbA9 GLU 39 HB3 0.03 0.15 -0.08 -0.04 1.99 2.05 2kwbA9 GLU 39 HG2 0.02 0.01 0.19 -0.04 2.34 2.52 2kwbA9 GLU 39 HG3 0.03 0.00 0.12 -0.04 2.34 2.45 2kwbA9 GLY 40 H 0.02 -0.04 -0.69 -0.55 8.43 7.17 2kwbA9 GLY 40 HA2 0.01 -0.01 0.21 -0.51 4.01 3.71 2kwbA9 GLY 40 HA3 0.01 0.24 0.83 -0.51 4.01 4.58 2kwbA9 GLU 41 H 0.01 0.39 -0.16 -0.55 8.60 8.29 2kwbA9 GLU 41 HA 0.00 0.17 0.80 -0.75 4.29 4.51 2kwbA9 GLU 41 HB2 0.00 0.09 0.24 -0.04 2.09 2.37 2kwbA9 GLU 41 HB3 0.00 -0.10 0.10 -0.04 1.99 1.95 2kwbA9 GLU 41 HG2 0.01 0.06 -0.11 -0.04 2.34 2.26 2kwbA9 GLU 41 HG3 0.01 0.00 0.03 -0.04 2.34 2.33 2kwbA9 ILE 42 H -0.00 0.20 0.13 -0.55 8.25 8.03 2kwbA9 ILE 42 HA -0.01 0.20 0.64 -0.75 4.18 4.25 2kwbA9 ILE 42 HB -0.00 0.05 -0.01 -0.04 1.89 1.88 2kwbA9 ILE 42 HG12 -0.00 0.03 0.04 -0.04 1.49 1.51 2kwbA9 ILE 42 HG13 -0.01 -0.04 0.19 -0.04 1.21 1.31 2kwbA9 ILE 42 HG23 -0.00 0.01 0.03 -0.04 0.93 0.93 2kwbA9 ILE 42 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 2kwbA9 VAL 43 H -0.01 0.11 -0.39 -0.55 8.24 7.41 2kwbA9 VAL 43 HA -0.00 0.09 0.45 -0.75 4.13 3.91 2kwbA9 VAL 43 HB -0.00 0.00 0.18 -0.04 2.12 2.25 2kwbA9 VAL 43 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.91 2kwbA9 VAL 43 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.92 2kwbA9 LEU 44 H -0.01 0.33 0.36 -0.55 8.37 8.51 2kwbA9 LEU 44 HA -0.02 0.15 0.75 -0.75 4.35 4.48 2kwbA9 LEU 44 HB2 -0.00 -0.11 0.19 -0.04 1.64 1.68 2kwbA9 LEU 44 HB3 -0.04 -0.17 0.10 -0.04 1.64 1.48 2kwbA9 LEU 44 HG -0.01 0.21 0.21 -0.04 1.64 2.01 2kwbA9 LEU 44 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.79 2kwbA9 LEU 44 HD23 -0.01 0.01 0.06 -0.04 0.89 0.91 2kwbA9 ALA 45 H 0.03 0.15 0.17 -0.55 8.40 8.20 2kwbA9 ALA 45 HA 0.02 0.21 0.84 -0.75 4.34 4.65 2kwbA9 ALA 45 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 2kwbA9 GLY 46 H 0.06 -0.05 0.01 -0.55 8.43 7.91 2kwbA9 GLY 46 HA2 0.06 0.03 0.29 -0.51 4.01 3.88 2kwbA9 GLY 46 HA3 0.04 0.21 0.72 -0.51 4.01 4.47 2kwbA9 SER 47 H 0.03 0.15 0.11 -0.55 8.46 8.21 2kwbA9 SER 47 HA -0.05 0.14 0.86 -0.75 4.49 4.68 2kwbA9 SER 47 HB2 -0.04 0.08 0.02 -0.04 3.95 3.97 2kwbA9 SER 47 HB3 0.03 -0.07 0.09 -0.04 3.93 3.94 2kwbA9 ASN 48 H -0.09 0.22 0.07 -0.55 8.53 8.18 2kwbA9 ASN 48 HA -0.03 0.21 0.85 -0.75 4.76 5.03 2kwbA9 ASN 48 HB2 -0.01 0.01 -0.16 -0.04 2.88 2.67 2kwbA9 ASN 48 HB3 -0.04 -0.02 -0.04 -0.04 2.79 2.65 2kwbA9 ASN 48 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 2kwbA9 ASN 48 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 2kwbA9 PRO 49 HA -0.06 -0.01 0.39 -0.51 4.44 4.25 2kwbA9 PRO 49 HB2 -0.04 0.00 0.09 -0.04 2.28 2.29 2kwbA9 PRO 49 HB3 -0.04 0.03 0.05 -0.04 2.02 2.01 2kwbA9 PRO 49 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 2kwbA9 PRO 49 HG3 -0.03 0.06 0.11 -0.04 2.03 2.12 2kwbA9 PRO 49 HD2 -0.03 0.09 0.21 -0.04 3.68 3.90 2kwbA9 PRO 49 HD3 -0.03 0.20 0.21 -0.04 3.65 3.99 2kwbA9 SER 50 H -0.09 0.14 0.17 -0.55 8.46 8.13 2kwbA9 SER 50 HA -0.07 0.14 0.86 -0.75 4.49 4.67 2kwbA9 SER 50 HB2 -0.11 0.12 0.04 -0.04 3.95 3.95 2kwbA9 SER 50 HB3 -0.11 -0.01 0.20 -0.04 3.93 3.96 2kwbA9 ALA 51 H -0.06 0.26 -0.06 -0.55 8.40 8.00 2kwbA9 ALA 51 HA -0.10 0.09 0.59 -0.75 4.34 4.17 2kwbA9 ALA 51 HB3 -0.07 0.03 -0.01 -0.04 1.41 1.31 2kwbA9 GLU 52 H -0.06 0.15 0.00 -0.55 8.60 8.14 2kwbA9 GLU 52 HA -0.04 0.16 0.52 -0.75 4.29 4.17 2kwbA9 GLU 52 HB2 -0.04 0.00 0.06 -0.04 2.09 2.07 2kwbA9 GLU 52 HB3 -0.03 -0.00 -0.12 -0.04 1.99 1.79 2kwbA9 GLU 52 HG2 -0.03 0.04 -0.01 -0.04 2.34 2.30 2kwbA9 GLU 52 HG3 -0.03 0.03 -0.02 -0.04 2.34 2.29 2kwbA9 GLU 53 H -0.06 0.05 -0.05 -0.55 8.60 8.00 2kwbA9 GLU 53 HA -0.05 0.03 0.35 -0.75 4.29 3.87 2kwbA9 GLU 53 HB2 -0.04 -0.01 -0.19 -0.04 2.09 1.81 2kwbA9 GLU 53 HB3 -0.03 0.21 0.12 -0.04 1.99 2.25 2kwbA9 GLU 53 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 2kwbA9 GLU 53 HG3 -0.03 0.02 -0.16 -0.04 2.34 2.14 2kwbA9 GLY 54 H -0.03 0.60 0.26 -0.55 8.43 8.72 2kwbA9 GLY 54 HA2 -0.03 0.15 0.84 -0.51 4.01 4.46 2kwbA9 GLY 54 HA3 -0.02 0.01 0.34 -0.51 4.01 3.82 2kwbA9 ALA 55 H -0.03 0.23 -0.15 -0.55 8.40 7.91 2kwbA9 ALA 55 HA -0.02 0.17 0.89 -0.75 4.34 4.62 2kwbA9 ALA 55 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 2kwbA9 GLU 56 H -0.02 0.23 -0.02 -0.55 8.60 8.24 2kwbA9 GLU 56 HA -0.01 0.21 0.91 -0.75 4.29 4.65 2kwbA9 GLU 56 HB2 -0.01 0.00 0.17 -0.04 2.09 2.20 2kwbA9 GLU 56 HB3 -0.01 0.05 0.08 -0.04 1.99 2.06 2kwbA9 GLU 56 HG2 -0.02 0.08 -0.16 -0.04 2.34 2.20 2kwbA9 GLU 56 HG3 -0.02 -0.12 -0.35 -0.04 2.34 1.81 2kwbA9 ASP 57 H -0.01 0.17 -0.06 -0.55 8.40 7.95 2kwbA9 ASP 57 HA -0.01 0.27 0.88 -0.75 4.63 5.03 2kwbA9 ASP 57 HB2 -0.01 -0.12 0.19 -0.04 2.71 2.73 2kwbA9 ASP 57 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 2kwbA9 ASP 58 H -0.01 0.16 0.13 -0.55 8.40 8.13 2kwbA9 ASP 58 HA -0.00 0.17 0.38 -0.75 4.63 4.42 2kwbA9 ASP 58 HB2 -0.00 0.02 0.09 -0.04 2.71 2.78 2kwbA9 ASP 58 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.72 2kwbA9 GLY 59 H -0.01 -0.04 -0.50 -0.55 8.43 7.34 2kwbA9 GLY 59 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 2kwbA9 GLY 59 HA3 -0.01 -0.00 0.30 -0.51 4.01 3.79 2kwbA9 SER 60 H -0.01 0.54 0.55 -0.55 8.46 8.99 2kwbA9 SER 60 HA 0.00 0.02 0.60 -0.75 4.49 4.36 2kwbA9 SER 60 HB2 0.01 -0.08 0.09 -0.04 3.95 3.93 2kwbA9 SER 60 HB3 0.00 0.12 -0.19 -0.04 3.93 3.83 2kwbA9 ASP 61 H 0.02 0.17 0.17 -0.55 8.40 8.21 2kwbA9 ASP 61 HA 0.06 0.01 0.36 -0.75 4.63 4.31 2kwbA9 ASP 61 HB2 0.03 0.24 -0.11 -0.04 2.71 2.84 2kwbA9 ASP 61 HB3 0.07 0.02 0.22 -0.04 2.70 2.97 2kwbA9 GLU 62 H -0.03 0.02 -0.46 -0.55 8.60 7.58 2kwbA9 GLU 62 HA -0.26 0.19 0.42 -0.75 4.29 3.89 2kwbA9 GLU 62 HB2 -0.16 0.04 0.06 -0.04 2.09 1.98 2kwbA9 GLU 62 HB3 -0.08 0.05 -0.03 -0.04 1.99 1.89 2kwbA9 GLU 62 HG2 -0.04 -0.06 -0.06 -0.04 2.34 2.13 2kwbA9 GLU 62 HG3 -0.08 -0.19 -0.18 -0.04 2.34 1.85 2kwbA9 HIS 63 H 0.00 -0.05 -0.49 -0.55 8.41 7.33 2kwbA9 HIS 63 HA 0.02 -0.00 0.19 -0.75 4.63 4.08 2kwbA9 HIS 63 HB2 0.01 -0.02 0.16 -0.04 3.26 3.37 2kwbA9 HIS 63 HB3 0.01 0.01 -0.02 -0.04 3.20 3.15 2kwbA9 HIS 63 HD2 0.01 -0.10 0.02 -0.04 6.97 6.86 2kwbA9 HIS 63 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2kwbA9 VAL 64 H -0.05 -0.02 -0.45 -0.55 8.24 7.17 2kwbA9 VAL 64 HA 0.01 0.15 0.95 -0.75 4.13 4.48 2kwbA9 VAL 64 HB -0.04 -0.08 0.01 -0.04 2.12 1.98 2kwbA9 VAL 64 HG13 -0.02 -0.00 -0.39 -0.04 0.97 0.51 2kwbA9 VAL 64 HG23 -0.09 0.06 -0.10 -0.04 0.95 0.77 2kwbA9 GLU 65 H 0.02 0.38 0.18 -0.55 8.60 8.64 2kwbA9 GLU 65 HA 0.04 0.12 0.52 -0.75 4.29 4.21 2kwbA9 GLU 65 HB2 0.02 -0.03 0.23 -0.04 2.09 2.26 2kwbA9 GLU 65 HB3 0.03 -0.00 0.10 -0.04 1.99 2.07 2kwbA9 GLU 65 HG2 0.04 0.02 -0.07 -0.04 2.34 2.29 2kwbA9 GLU 65 HG3 0.04 0.02 0.03 -0.04 2.34 2.39 2kwbA9 ARG 66 H 0.01 0.60 -0.02 -0.55 8.46 8.50 2kwbA9 ARG 66 HA -0.05 0.01 0.92 -0.75 4.34 4.46 2kwbA9 ARG 66 HB2 -0.04 0.06 -0.02 -0.04 1.90 1.85 2kwbA9 ARG 66 HB3 -0.03 -0.07 -0.07 -0.04 1.80 1.59 2kwbA9 ARG 66 HG2 0.00 0.13 0.03 -0.04 1.67 1.79 2kwbA9 ARG 66 HG3 0.02 0.00 0.08 -0.04 1.67 1.73 2kwbA9 ARG 66 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 2kwbA9 ARG 66 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.11 2kwbA9 GLY 67 H -0.11 0.75 0.35 -0.55 8.43 8.87 2kwbA9 GLY 67 HA2 0.05 0.05 0.34 -0.51 4.01 3.95 2kwbA9 GLY 67 HA3 0.01 0.02 0.48 -0.51 4.01 4.02 2kwbA9 ILE 68 H -0.06 0.18 0.14 -0.55 8.25 7.96 2kwbA9 ILE 68 HA -0.01 0.35 1.13 -0.75 4.18 4.89 2kwbA9 ILE 68 HB -0.01 -0.09 0.03 -0.04 1.89 1.78 2kwbA9 ILE 68 HG12 -0.13 0.04 0.11 -0.04 1.49 1.46 2kwbA9 ILE 68 HG13 -0.16 -0.33 0.09 -0.04 1.21 0.76 2kwbA9 ILE 68 HG23 0.05 0.07 -0.11 -0.04 0.93 0.89 2kwbA9 ILE 68 HD13 -0.08 0.04 -0.09 -0.04 0.88 0.71 2kwbA9 ASP 69 H -0.00 0.55 0.28 -0.55 8.40 8.68 2kwbA9 ASP 69 HA -0.01 0.06 0.24 -0.75 4.63 4.17 2kwbA9 ASP 69 HB2 0.02 0.08 0.14 -0.04 2.71 2.90 2kwbA9 ASP 69 HB3 0.06 -0.02 0.08 -0.04 2.70 2.79 2kwbA9 ILE 70 H 0.02 0.03 -0.49 -0.55 8.25 7.25 2kwbA9 ILE 70 HA -0.02 0.10 0.32 -0.75 4.18 3.83 2kwbA9 ILE 70 HB -0.07 -0.03 -0.00 -0.04 1.89 1.75 2kwbA9 ILE 70 HG12 0.34 0.07 -0.09 -0.04 1.49 1.77 2kwbA9 ILE 70 HG13 0.07 -0.16 0.02 -0.04 1.21 1.10 2kwbA9 ILE 70 HG23 -0.12 0.02 -0.17 -0.04 0.93 0.61 2kwbA9 ILE 70 HD13 0.07 0.01 -0.02 -0.04 0.88 0.90 2kwbA9 VAL 71 H -0.16 0.25 -0.09 -0.55 8.24 7.68 2kwbA9 VAL 71 HA -0.11 0.12 0.48 -0.75 4.13 3.87 2kwbA9 VAL 71 HB -0.46 0.02 -0.01 -0.04 2.12 1.63 2kwbA9 VAL 71 HG13 -0.72 0.00 -0.08 -0.04 0.97 0.12 2kwbA9 VAL 71 HG23 -0.58 0.05 -0.03 -0.04 0.95 0.35 2kwbA9 LEU 72 H -0.08 0.34 -0.17 -0.55 8.37 7.92 2kwbA9 LEU 72 HA -0.00 0.05 0.40 -0.75 4.35 4.04 2kwbA9 LEU 72 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.57 2kwbA9 LEU 72 HB3 -0.00 0.04 -0.04 -0.04 1.64 1.60 2kwbA9 LEU 72 HG -0.06 0.14 -0.22 -0.04 1.64 1.45 2kwbA9 LEU 72 HD13 -0.03 -0.02 -0.29 -0.04 0.93 0.54 2kwbA9 LEU 72 HD23 -0.00 0.00 -0.21 -0.04 0.89 0.64 2kwbA9 ASN 73 H 0.01 0.57 -0.27 -0.55 8.53 8.29 2kwbA9 ASN 73 HA -0.01 0.02 0.34 -0.75 4.76 4.35 2kwbA9 ASN 73 HB2 0.07 0.03 0.10 -0.04 2.88 3.04 2kwbA9 ASN 73 HB3 0.07 0.12 0.08 -0.04 2.79 3.02 2kwbA9 ASN 73 HD21 0.04 -0.03 0.02 -0.04 7.03 7.02 2kwbA9 ASN 73 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.70 2kwbA9 HIS 74 H 0.12 0.18 -0.42 -0.55 8.41 7.74 2kwbA9 HIS 74 HA 0.04 0.19 0.72 -0.75 4.63 4.83 2kwbA9 HIS 74 HB2 0.00 0.00 -0.04 -0.04 3.26 3.19 2kwbA9 HIS 74 HB3 0.04 -0.05 0.03 -0.04 3.20 3.17 2kwbA9 HIS 74 HD2 0.09 0.00 -0.02 -0.04 6.97 6.99 2kwbA9 HIS 74 HE1 0.23 -0.04 -0.09 -0.04 7.75 7.80 2kwbA9 LYS 75 H 0.06 0.18 -0.52 -0.55 8.42 7.58 2kwbA9 LYS 75 HA 0.05 -0.01 0.34 -0.75 4.32 3.95 2kwbA9 LYS 75 HB2 0.06 0.09 0.08 -0.04 1.87 2.06 2kwbA9 LYS 75 HB3 0.05 -0.09 0.13 -0.04 1.79 1.84 2kwbA9 LYS 75 HG2 0.03 0.01 0.03 -0.04 1.46 1.49 2kwbA9 LYS 75 HG3 0.03 0.09 -0.21 -0.04 1.46 1.33 2kwbA9 LYS 75 HD2 0.02 0.00 -0.03 -0.04 1.69 1.65 2kwbA9 LYS 75 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2kwbA9 LYS 75 HE2 0.04 -0.04 0.01 -0.04 2.99 2.95 2kwbA9 LYS 75 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2kwbA9 LEU 76 H 0.07 0.38 -0.03 -0.55 8.37 8.24 2kwbA9 LEU 76 HA 0.13 0.15 0.70 -0.75 4.35 4.57 2kwbA9 LEU 76 HB2 0.11 -0.08 -0.04 -0.04 1.64 1.58 2kwbA9 LEU 76 HB3 0.23 -0.04 -0.22 -0.04 1.64 1.56 2kwbA9 LEU 76 HG 0.08 0.06 -0.21 -0.04 1.64 1.53 2kwbA9 LEU 76 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2kwbA9 LEU 76 HD23 0.08 0.01 -0.36 -0.04 0.89 0.57 2kwbA9 VAL 77 H 0.13 0.62 0.23 -0.55 8.24 8.67 2kwbA9 VAL 77 HA 0.15 0.08 0.63 -0.75 4.13 4.24 2kwbA9 VAL 77 HB 0.06 -0.02 0.03 -0.04 2.12 2.15 2kwbA9 VAL 77 HG13 0.02 0.06 -0.07 -0.04 0.97 0.95 2kwbA9 VAL 77 HG23 0.02 0.04 -0.01 -0.04 0.95 0.95 2kwbA9 GLU 78 H -0.02 0.11 0.14 -0.55 8.60 8.29 2kwbA9 GLU 78 HA -0.85 0.09 0.43 -0.75 4.29 3.21 2kwbA9 GLU 78 HB2 -0.38 0.03 -0.03 -0.04 2.09 1.66 2kwbA9 GLU 78 HB3 -0.49 0.01 0.02 -0.04 1.99 1.49 2kwbA9 GLU 78 HG2 -0.02 -0.03 0.12 -0.04 2.34 2.38 2kwbA9 GLU 78 HG3 -0.07 -0.01 0.03 -0.04 2.34 2.25 2kwbA9 MET 79 H -0.22 0.51 0.28 -0.55 8.47 8.49 2kwbA9 MET 79 HA -0.04 0.15 0.91 -0.75 4.52 4.78 2kwbA9 MET 79 HB2 0.08 0.02 0.09 -0.04 2.15 2.30 2kwbA9 MET 79 HB3 -0.08 -0.10 0.05 -0.04 2.03 1.87 2kwbA9 MET 79 HG2 -0.04 0.17 -0.11 -0.04 2.63 2.61 2kwbA9 MET 79 HG3 -0.09 -0.05 -0.09 -0.04 2.56 2.29 2kwbA9 MET 79 HE3 -0.11 -0.03 0.02 -0.04 2.10 1.94 2kwbA9 ASN 80 H -0.00 0.15 0.16 -0.55 8.53 8.29 2kwbA9 ASN 80 HA 0.17 0.21 0.47 -0.75 4.76 4.85 2kwbA9 ASN 80 HB2 -0.03 -0.13 0.22 -0.04 2.88 2.90 2kwbA9 ASN 80 HB3 0.50 0.04 0.09 -0.04 2.79 3.38 2kwbA9 ASN 80 HD21 -0.01 -0.07 0.13 -0.04 7.03 7.04 2kwbA9 ASN 80 HD22 0.04 0.11 0.04 -0.04 7.74 7.89 2kwbA9 CYS 81 H 0.29 0.38 0.26 -0.55 8.50 8.88 2kwbA9 CYS 81 HA 0.41 0.04 0.24 -0.75 4.58 4.51 2kwbA9 CYS 81 HB2 0.43 0.07 0.10 -0.04 2.97 3.53 2kwbA9 CYS 81 HB3 0.25 0.09 0.21 -0.04 2.97 3.47 2kwbA9 TYR 82 H 0.47 0.06 -0.26 -0.55 8.29 8.00 2kwbA9 TYR 82 HA 0.06 0.16 0.50 -0.75 4.56 4.52 2kwbA9 TYR 82 HB2 0.03 0.04 0.08 -0.04 3.06 3.17 2kwbA9 TYR 82 HB3 0.04 0.04 0.09 -0.04 2.98 3.11 2kwbA9 TYR 82 HD2 0.03 -0.04 -0.04 -0.04 7.15 7.06 2kwbA9 TYR 82 HE2 0.01 0.01 0.00 -0.04 6.85 6.82 2kwbA9 GLU 83 H -0.43 0.14 -0.18 -0.55 8.60 7.58 2kwbA9 GLU 83 HA -0.52 0.18 0.54 -0.75 4.29 3.74 2kwbA9 GLU 83 HB2 -1.31 0.02 0.06 -0.04 2.09 0.83 2kwbA9 GLU 83 HB3 -0.48 -0.04 0.20 -0.04 1.99 1.62 2kwbA9 GLU 83 HG2 -0.24 -0.01 -0.22 -0.04 2.34 1.82 2kwbA9 GLU 83 HG3 -0.28 0.02 0.04 -0.04 2.34 2.09 2kwbA9 ASP 84 H -0.19 0.57 0.12 -0.55 8.40 8.34 2kwbA9 ASP 84 HA -0.29 0.09 0.37 -0.75 4.63 4.04 2kwbA9 ASP 84 HB2 -0.39 0.13 -0.01 -0.04 2.71 2.40 2kwbA9 ASP 84 HB3 -0.69 -0.03 0.13 -0.04 2.70 2.07 2kwbA9 ALA 85 H -0.11 0.26 -1.02 -0.55 8.40 6.99 2kwbA9 ALA 85 HA 0.27 0.08 0.34 -0.75 4.34 4.27 2kwbA9 ALA 85 HB3 0.01 0.06 0.02 -0.04 1.41 1.47 2kwbA9 SER 86 H -0.11 0.29 -0.11 -0.55 8.46 7.98 2kwbA9 SER 86 HA -0.04 0.07 0.44 -0.75 4.49 4.21 2kwbA9 SER 86 HB2 -0.10 0.02 0.06 -0.04 3.95 3.88 2kwbA9 SER 86 HB3 -0.06 0.03 0.03 -0.04 3.93 3.89 2kwbA9 MET 87 H -0.26 0.13 -0.37 -0.55 8.47 7.42 2kwbA9 MET 87 HA -0.15 0.07 0.46 -0.75 4.52 4.15 2kwbA9 MET 87 HB2 -0.71 0.21 0.12 -0.04 2.15 1.73 2kwbA9 MET 87 HB3 -0.36 0.00 0.04 -0.04 2.03 1.67 2kwbA9 MET 87 HG2 -0.30 0.02 0.03 -0.04 2.63 2.34 2kwbA9 MET 87 HG3 -0.19 0.03 0.01 -0.04 2.56 2.36 2kwbA9 MET 87 HE3 -0.15 0.03 -0.02 -0.04 2.10 1.91 2kwbA9 PHE 88 H -0.39 0.45 -0.17 -0.55 8.34 7.67 2kwbA9 PHE 88 HA -0.06 0.02 0.46 -0.75 4.62 4.28 2kwbA9 PHE 88 HB2 -0.16 0.15 0.16 -0.04 3.15 3.26 2kwbA9 PHE 88 HB3 -0.17 -0.04 -0.00 -0.04 3.06 2.81 2kwbA9 PHE 88 HD2 -0.29 -0.04 -0.12 -0.04 7.28 6.79 2kwbA9 PHE 88 HE2 -0.48 -0.02 -0.19 -0.04 7.38 6.65 2kwbA9 PHE 88 HZ -0.95 -0.03 -0.19 -0.04 7.32 6.11 2kwbA9 LYS 89 H 0.06 0.63 -0.02 -0.55 8.42 8.54 2kwbA9 LYS 89 HA 0.07 0.03 0.41 -0.75 4.32 4.08 2kwbA9 LYS 89 HB2 0.03 -0.02 0.06 -0.04 1.87 1.90 2kwbA9 LYS 89 HB3 0.03 0.05 0.10 -0.04 1.79 1.93 2kwbA9 LYS 89 HG2 -0.00 0.19 0.22 -0.04 1.46 1.83 2kwbA9 LYS 89 HG3 0.02 -0.00 -0.12 -0.04 1.46 1.31 2kwbA9 LYS 89 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.61 2kwbA9 LYS 89 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 2kwbA9 LYS 89 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 2kwbA9 LYS 89 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2kwbA9 ALA 90 H 0.03 0.41 -0.29 -0.55 8.40 8.01 2kwbA9 ALA 90 HA 0.06 0.06 0.58 -0.75 4.34 4.29 2kwbA9 ALA 90 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2kwbA9 TYR 91 H 0.17 0.52 -0.11 -0.55 8.29 8.32 2kwbA9 TYR 91 HA 0.08 0.03 0.46 -0.75 4.56 4.38 2kwbA9 TYR 91 HB2 -0.01 0.23 0.19 -0.04 3.06 3.44 2kwbA9 TYR 91 HB3 0.10 0.03 0.18 -0.04 2.98 3.24 2kwbA9 TYR 91 HD2 0.00 0.02 -0.00 -0.04 7.15 7.13 2kwbA9 TYR 91 HE2 -0.21 0.04 0.06 -0.04 6.85 6.70 2kwbA9 ILE 92 H 0.21 0.77 -0.09 -0.55 8.25 8.60 2kwbA9 ILE 92 HA 0.25 -0.03 0.48 -0.75 4.18 4.12 2kwbA9 ILE 92 HB 0.12 0.12 0.09 -0.04 1.89 2.18 2kwbA9 ILE 92 HG12 0.15 0.20 0.08 -0.04 1.49 1.88 2kwbA9 ILE 92 HG13 0.04 -0.02 -0.03 -0.04 1.21 1.15 2kwbA9 ILE 92 HG23 0.19 -0.02 -0.08 -0.04 0.93 0.98 2kwbA9 ILE 92 HD13 0.07 -0.02 -0.02 -0.04 0.88 0.86 2kwbA9 LYS 93 H 0.12 0.35 -0.40 -0.55 8.42 7.93 2kwbA9 LYS 93 HA 0.08 0.01 0.45 -0.75 4.32 4.11 2kwbA9 LYS 93 HB2 0.06 0.12 0.21 -0.04 1.87 2.22 2kwbA9 LYS 93 HB3 0.07 0.19 0.23 -0.04 1.79 2.24 2kwbA9 LYS 93 HG2 0.05 -0.02 -0.17 -0.04 1.46 1.27 2kwbA9 LYS 93 HG3 0.04 -0.03 0.05 -0.04 1.46 1.47 2kwbA9 LYS 93 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 2kwbA9 LYS 93 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2kwbA9 LYS 93 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2kwbA9 LYS 93 HE3 0.04 0.06 0.02 -0.04 2.99 3.06 2kwbA9 LYS 94 H 0.09 0.50 -0.11 -0.55 8.42 8.35 2kwbA9 LYS 94 HA 0.05 0.04 0.49 -0.75 4.32 4.16 2kwbA9 LYS 94 HB2 0.09 0.04 0.12 -0.04 1.87 2.08 2kwbA9 LYS 94 HB3 0.11 0.08 0.14 -0.04 1.79 2.08 2kwbA9 LYS 94 HG2 0.22 0.01 -0.00 -0.04 1.46 1.65 2kwbA9 LYS 94 HG3 0.10 -0.04 -0.12 -0.04 1.46 1.37 2kwbA9 LYS 94 HD2 0.04 -0.05 0.10 -0.04 1.69 1.73 2kwbA9 LYS 94 HD3 0.07 0.02 0.03 -0.04 1.68 1.75 2kwbA9 LYS 94 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 2kwbA9 LYS 94 HE3 0.10 0.02 -0.00 -0.04 2.99 3.06 2kwbA9 PHE 95 H 0.16 0.63 -0.05 -0.55 8.34 8.52 2kwbA9 PHE 95 HA -0.05 -0.02 0.43 -0.75 4.62 4.23 2kwbA9 PHE 95 HB2 -0.08 0.03 0.11 -0.04 3.15 3.17 2kwbA9 PHE 95 HB3 0.04 0.03 0.25 -0.04 3.06 3.34 2kwbA9 PHE 95 HD2 0.08 0.03 -0.02 -0.04 7.28 7.32 2kwbA9 PHE 95 HE2 0.07 -0.03 -0.12 -0.04 7.38 7.26 2kwbA9 PHE 95 HZ -0.03 -0.04 -0.08 -0.04 7.32 7.14 2kwbA9 MET 96 H 0.20 0.79 -0.09 -0.55 8.47 8.83 2kwbA9 MET 96 HA -0.12 -0.06 0.39 -0.75 4.52 3.98 2kwbA9 MET 96 HB2 0.14 0.01 0.12 -0.04 2.15 2.38 2kwbA9 MET 96 HB3 0.07 0.16 0.14 -0.04 2.03 2.36 2kwbA9 MET 96 HG2 0.02 -0.01 -0.20 -0.04 2.63 2.41 2kwbA9 MET 96 HG3 0.04 -0.07 0.03 -0.04 2.56 2.53 2kwbA9 MET 96 HE3 0.04 0.02 0.01 -0.04 2.10 2.13 2kwbA9 LYS 97 H 0.01 0.42 -0.30 -0.55 8.42 7.99 2kwbA9 LYS 97 HA -0.01 -0.02 0.45 -0.75 4.32 3.98 2kwbA9 LYS 97 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 2kwbA9 LYS 97 HB3 -0.00 0.21 0.28 -0.04 1.79 2.24 2kwbA9 LYS 97 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2kwbA9 LYS 97 HG3 -0.02 0.01 -0.20 -0.04 1.46 1.20 2kwbA9 LYS 97 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 2kwbA9 LYS 97 HD3 -0.01 -0.07 0.08 -0.04 1.68 1.65 2kwbA9 LYS 97 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 2kwbA9 LYS 97 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 2kwbA9 ASN 98 H -0.09 0.64 0.00 -0.55 8.53 8.54 2kwbA9 ASN 98 HA -0.09 0.01 0.37 -0.75 4.76 4.30 2kwbA9 ASN 98 HB2 -0.22 0.06 0.23 -0.04 2.88 2.92 2kwbA9 ASN 98 HB3 -0.22 -0.02 0.06 -0.04 2.79 2.57 2kwbA9 ASN 98 HD21 -0.17 -0.01 0.06 -0.04 7.03 6.86 2kwbA9 ASN 98 HD22 -0.14 0.01 0.03 -0.04 7.74 7.60 2kwbA9 VAL 99 H -0.31 0.66 0.03 -0.55 8.24 8.07 2kwbA9 VAL 99 HA -0.16 0.07 0.36 -0.75 4.13 3.65 2kwbA9 VAL 99 HB -0.09 -0.08 0.06 -0.04 2.12 1.97 2kwbA9 VAL 99 HG13 -0.63 0.09 0.04 -0.04 0.97 0.43 2kwbA9 VAL 99 HG23 -0.30 0.06 0.03 -0.04 0.95 0.71 2kwbA9 ILE 100 H -0.08 0.56 -0.11 -0.55 8.25 8.07 2kwbA9 ILE 100 HA -0.00 -0.01 0.51 -0.75 4.18 3.92 2kwbA9 ILE 100 HB -0.00 0.22 0.19 -0.04 1.89 2.25 2kwbA9 ILE 100 HG12 0.05 0.04 0.11 -0.04 1.49 1.65 2kwbA9 ILE 100 HG13 0.05 -0.02 0.04 -0.04 1.21 1.23 2kwbA9 ILE 100 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.78 2kwbA9 ILE 100 HD13 0.19 -0.03 -0.02 -0.04 0.88 0.98 2kwbA9 ASP 101 H -0.03 0.62 0.04 -0.55 8.40 8.48 2kwbA9 ASP 101 HA -0.02 -0.01 0.40 -0.75 4.63 4.25 2kwbA9 ASP 101 HB2 -0.02 0.08 0.21 -0.04 2.71 2.94 2kwbA9 ASP 101 HB3 -0.01 0.05 0.11 -0.04 2.70 2.81 2kwbA9 HIS 102 H 0.03 0.57 -0.17 -0.55 8.41 8.30 2kwbA9 HIS 102 HA -0.06 0.05 0.54 -0.75 4.63 4.40 2kwbA9 HIS 102 HB2 -0.09 0.06 0.15 -0.04 3.26 3.34 2kwbA9 HIS 102 HB3 -0.12 0.07 0.13 -0.04 3.20 3.24 2kwbA9 HIS 102 HD2 -0.06 0.00 0.03 -0.04 6.97 6.90 2kwbA9 HIS 102 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.59 2kwbA9 MET 103 H -0.04 0.49 -0.15 -0.55 8.47 8.23 2kwbA9 MET 103 HA -0.15 -0.00 0.52 -0.75 4.52 4.13 2kwbA9 MET 103 HB2 -0.20 0.22 0.25 -0.04 2.15 2.38 2kwbA9 MET 103 HB3 -0.10 0.11 0.23 -0.04 2.03 2.23 2kwbA9 MET 103 HG2 -0.21 -0.02 0.04 -0.04 2.63 2.40 2kwbA9 MET 103 HG3 -0.12 -0.18 0.01 -0.04 2.56 2.23 2kwbA9 MET 103 HE3 -0.53 0.03 0.04 -0.04 2.10 1.59 2kwbA9 GLU 104 H -0.07 0.60 -0.27 -0.55 8.60 8.32 2kwbA9 GLU 104 HA -0.05 -0.14 0.42 -0.75 4.29 3.76 2kwbA9 GLU 104 HB2 -0.03 0.01 0.10 -0.04 2.09 2.14 2kwbA9 GLU 104 HB3 -0.04 0.21 0.09 -0.04 1.99 2.21 2kwbA9 GLU 104 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 2kwbA9 GLU 104 HG3 -0.03 -0.08 0.08 -0.04 2.34 2.27 2kwbA9 LYS 105 H -0.14 0.32 -0.63 -0.55 8.42 7.41 2kwbA9 LYS 105 HA -0.08 0.08 0.54 -0.75 4.32 4.11 2kwbA9 LYS 105 HB2 -0.26 0.11 0.13 -0.04 1.87 1.80 2kwbA9 LYS 105 HB3 -0.12 -0.06 0.08 -0.04 1.79 1.65 2kwbA9 LYS 105 HG2 -0.11 0.26 0.24 -0.04 1.46 1.81 2kwbA9 LYS 105 HG3 -0.09 -0.08 0.07 -0.04 1.46 1.31 2kwbA9 LYS 105 HD2 -0.06 -0.01 -0.12 -0.04 1.69 1.45 2kwbA9 LYS 105 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 2kwbA9 LYS 105 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.88 2kwbA9 LYS 105 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 2kwbA9 ASN 106 H -0.16 0.15 -0.13 -0.55 8.53 7.85 2kwbA9 ASN 106 HA -0.09 0.21 0.87 -0.75 4.76 5.00 2kwbA9 ASN 106 HB2 -0.09 -0.03 0.03 -0.04 2.88 2.75 2kwbA9 ASN 106 HB3 -0.15 0.01 -0.03 -0.04 2.79 2.58 2kwbA9 ASN 106 HD21 -0.40 0.02 0.06 -0.04 7.03 6.67 2kwbA9 ASN 106 HD22 -0.29 -0.06 0.00 -0.04 7.74 7.35 2kwbA9 ASN 107 H -0.10 0.48 0.20 -0.55 8.53 8.56 2kwbA9 ASN 107 HA -0.06 0.16 0.69 -0.75 4.76 4.80 2kwbA9 ASN 107 HB2 -0.09 0.03 0.13 -0.04 2.88 2.91 2kwbA9 ASN 107 HB3 -0.08 0.04 0.24 -0.04 2.79 2.96 2kwbA9 ASN 107 HD21 -0.05 0.10 0.04 -0.04 7.03 7.07 2kwbA9 ASN 107 HD22 -0.03 -0.07 0.04 -0.04 7.74 7.63 2kwbA9 ARG 108 H -0.05 0.22 0.07 -0.55 8.46 8.15 2kwbA9 ARG 108 HA -0.03 0.01 0.29 -0.75 4.34 3.86 2kwbA9 ARG 108 HB2 -0.03 0.29 -0.19 -0.04 1.90 1.93 2kwbA9 ARG 108 HB3 -0.02 -0.08 0.11 -0.04 1.80 1.77 2kwbA9 ARG 108 HG2 -0.03 -0.09 0.07 -0.04 1.67 1.58 2kwbA9 ARG 108 HG3 -0.05 0.09 -0.20 -0.04 1.67 1.47 2kwbA9 ARG 108 HD2 -0.03 -0.11 -0.02 -0.04 3.22 3.02 2kwbA9 ARG 108 HD3 -0.03 0.09 0.00 -0.04 3.22 3.24 2kwbA9 ASP 109 H -0.03 0.07 -0.83 -0.55 8.40 7.07 2kwbA9 ASP 109 HA -0.01 0.13 0.50 -0.75 4.63 4.50 2kwbA9 ASP 109 HB2 -0.02 0.22 0.10 -0.04 2.71 2.97 2kwbA9 ASP 109 HB3 -0.01 -0.11 0.17 -0.04 2.70 2.71 2kwbA9 LYS 110 H -0.00 0.31 0.29 -0.55 8.42 8.46 2kwbA9 LYS 110 HA 0.01 0.07 0.24 -0.75 4.32 3.88 2kwbA9 LYS 110 HB2 0.00 -0.03 0.12 -0.04 1.87 1.92 2kwbA9 LYS 110 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 2kwbA9 LYS 110 HG2 0.00 0.02 0.08 -0.04 1.46 1.52 2kwbA9 LYS 110 HG3 -0.00 0.09 0.19 -0.04 1.46 1.70 2kwbA9 LYS 110 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.69 2kwbA9 LYS 110 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 2kwbA9 LYS 110 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 2kwbA9 LYS 110 HE3 -0.00 0.04 0.06 -0.04 2.99 3.04 2kwbA9 ALA 111 H 0.00 0.08 -0.27 -0.55 8.40 7.67 2kwbA9 ALA 111 HA 0.01 0.12 0.49 -0.75 4.34 4.21 2kwbA9 ALA 111 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2kwbA9 ASP 112 H 0.01 0.14 -0.17 -0.55 8.40 7.84 2kwbA9 ASP 112 HA 0.02 0.10 0.44 -0.75 4.63 4.44 2kwbA9 ASP 112 HB2 -0.00 0.00 0.11 -0.04 2.71 2.78 2kwbA9 ASP 112 HB3 -0.01 0.01 0.16 -0.04 2.70 2.82 2kwbA9 VAL 113 H 0.01 0.63 0.01 -0.55 8.24 8.34 2kwbA9 VAL 113 HA 0.08 0.03 0.38 -0.75 4.13 3.87 2kwbA9 VAL 113 HB 0.05 0.02 -0.03 -0.04 2.12 2.12 2kwbA9 VAL 113 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 2kwbA9 VAL 113 HG23 0.02 0.10 -0.24 -0.04 0.95 0.79 2kwbA9 ASP 114 H 0.04 0.36 -0.45 -0.55 8.40 7.80 2kwbA9 ASP 114 HA 0.04 0.03 0.52 -0.75 4.63 4.47 2kwbA9 ASP 114 HB2 0.02 0.13 0.16 -0.04 2.71 2.98 2kwbA9 ASP 114 HB3 0.02 0.08 0.11 -0.04 2.70 2.88 2kwbA9 ALA 115 H 0.05 0.37 -0.24 -0.55 8.40 8.03 2kwbA9 ALA 115 HA 0.03 0.03 0.52 -0.75 4.34 4.17 2kwbA9 ALA 115 HB3 0.05 0.05 0.17 -0.04 1.41 1.63 2kwbA9 PHE 116 H 0.18 0.64 0.02 -0.55 8.34 8.62 2kwbA9 PHE 116 HA -0.01 0.04 0.48 -0.75 4.62 4.38 2kwbA9 PHE 116 HB2 -0.02 0.03 0.10 -0.04 3.15 3.22 2kwbA9 PHE 116 HB3 -0.02 0.05 0.15 -0.04 3.06 3.21 2kwbA9 PHE 116 HD2 -0.03 0.04 -0.04 -0.04 7.28 7.21 2kwbA9 PHE 116 HE2 -0.08 -0.01 -0.04 -0.04 7.38 7.21 2kwbA9 PHE 116 HZ -0.08 -0.03 -0.02 -0.04 7.32 7.15 2kwbA9 LYS 117 H 0.15 0.69 -0.08 -0.55 8.42 8.63 2kwbA9 LYS 117 HA -0.07 -0.02 0.44 -0.75 4.32 3.91 2kwbA9 LYS 117 HB2 0.08 0.10 0.17 -0.04 1.87 2.17 2kwbA9 LYS 117 HB3 0.04 0.09 0.20 -0.04 1.79 2.08 2kwbA9 LYS 117 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 2kwbA9 LYS 117 HG3 0.03 -0.01 -0.00 -0.04 1.46 1.45 2kwbA9 LYS 117 HD2 0.01 -0.06 -0.47 -0.04 1.69 1.12 2kwbA9 LYS 117 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.56 2kwbA9 LYS 117 HE2 0.02 0.20 0.00 -0.04 2.99 3.16 2kwbA9 LYS 117 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 2kwbA9 LYS 118 H 0.00 0.58 -0.31 -0.55 8.42 8.14 2kwbA9 LYS 118 HA -0.00 -0.01 0.41 -0.75 4.32 3.96 2kwbA9 LYS 118 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 2kwbA9 LYS 118 HB3 0.01 0.12 0.20 -0.04 1.79 2.08 2kwbA9 LYS 118 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 2kwbA9 LYS 118 HG3 0.01 -0.03 -0.12 -0.04 1.46 1.28 2kwbA9 LYS 118 HD2 0.01 -0.07 0.10 -0.04 1.69 1.68 2kwbA9 LYS 118 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 2kwbA9 LYS 118 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2kwbA9 LYS 118 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 2kwbA9 LYS 119 H -0.06 0.55 -0.19 -0.55 8.42 8.17 2kwbA9 LYS 119 HA -0.01 0.02 0.44 -0.75 4.32 4.02 2kwbA9 LYS 119 HB2 -0.03 0.18 0.17 -0.04 1.87 2.16 2kwbA9 LYS 119 HB3 -0.16 0.01 0.15 -0.04 1.79 1.75 2kwbA9 LYS 119 HG2 -0.03 0.03 -0.00 -0.04 1.46 1.43 2kwbA9 LYS 119 HG3 -0.04 -0.07 -0.02 -0.04 1.46 1.29 2kwbA9 LYS 119 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 2kwbA9 LYS 119 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2kwbA9 LYS 119 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2kwbA9 LYS 119 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2kwbA9 ILE 120 H -0.27 0.72 0.02 -0.55 8.25 8.17 2kwbA9 ILE 120 HA 0.10 -0.00 0.51 -0.75 4.18 4.04 2kwbA9 ILE 120 HB -0.21 0.14 0.13 -0.04 1.89 1.91 2kwbA9 ILE 120 HG12 -0.92 0.10 0.07 -0.04 1.49 0.70 2kwbA9 ILE 120 HG13 -0.61 -0.02 -0.01 -0.04 1.21 0.53 2kwbA9 ILE 120 HG23 0.31 -0.02 -0.09 -0.04 0.93 1.09 2kwbA9 ILE 120 HD13 -0.26 -0.02 -0.01 -0.04 0.88 0.55 2kwbA9 GLN 121 H -0.02 0.59 -0.19 -0.55 8.47 8.31 2kwbA9 GLN 121 HA 0.04 -0.01 0.44 -0.75 4.36 4.07 2kwbA9 GLN 121 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 2kwbA9 GLN 121 HB3 0.01 0.10 0.19 -0.04 2.02 2.28 2kwbA9 GLN 121 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 2kwbA9 GLN 121 HG3 0.00 -0.01 -0.18 -0.04 2.39 2.15 2kwbA9 GLN 121 HE21 -0.00 -0.06 0.12 -0.04 6.97 6.99 2kwbA9 GLN 121 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 2kwbA9 GLY 122 H 0.03 0.66 -0.13 -0.55 8.43 8.44 2kwbA9 GLY 122 HA2 0.00 0.01 0.49 -0.51 4.01 4.00 2kwbA9 GLY 122 HA3 0.03 0.08 0.31 -0.51 4.01 3.92 2kwbA9 TRP 123 H 0.20 0.47 -0.27 -0.55 7.97 7.81 2kwbA9 TRP 123 HA -0.07 0.01 0.42 -0.75 4.62 4.22 2kwbA9 TRP 123 HB2 -0.06 0.08 0.12 -0.04 3.23 3.32 2kwbA9 TRP 123 HB3 -0.07 0.09 0.27 -0.04 3.23 3.47 2kwbA9 TRP 123 HD1 -0.04 0.00 -0.02 -0.04 7.22 7.12 2kwbA9 TRP 123 HE1 -0.02 -0.01 -0.09 -0.04 10.20 10.03 2kwbA9 TRP 123 HE3 -0.06 0.09 0.02 -0.04 7.59 7.60 2kwbA9 TRP 123 HZ2 -0.03 -0.01 -0.11 -0.04 7.44 7.25 2kwbA9 TRP 123 HZ3 -0.27 -0.01 -0.04 -0.04 7.13 6.77 2kwbA9 TRP 123 HH2 -0.18 -0.02 -0.06 -0.04 7.19 6.90 2kwbA9 VAL 124 H 0.09 0.73 -0.02 -0.55 8.24 8.49 2kwbA9 VAL 124 HA -0.72 0.00 0.35 -0.75 4.13 3.01 2kwbA9 VAL 124 HB -0.19 -0.04 -0.01 -0.04 2.12 1.84 2kwbA9 VAL 124 HG13 -0.01 0.02 0.02 -0.04 0.97 0.95 2kwbA9 VAL 124 HG23 -0.01 0.07 0.11 -0.04 0.95 1.08 2kwbA9 VAL 125 H -0.11 0.50 -0.14 -0.55 8.24 7.94 2kwbA9 VAL 125 HA -0.14 0.01 0.29 -0.75 4.13 3.54 2kwbA9 VAL 125 HB -0.07 -0.05 0.04 -0.04 2.12 2.00 2kwbA9 VAL 125 HG13 -0.04 0.05 0.06 -0.04 0.97 1.00 2kwbA9 VAL 125 HG23 -0.05 0.03 0.04 -0.04 0.95 0.93 2kwbA9 SER 126 H -0.20 0.40 -0.41 -0.55 8.46 7.70 2kwbA9 SER 126 HA -0.23 0.03 0.60 -0.75 4.49 4.14 2kwbA9 SER 126 HB2 -0.20 0.13 0.16 -0.04 3.95 4.00 2kwbA9 SER 126 HB3 -0.15 -0.08 0.03 -0.04 3.93 3.69 2kwbA9 LEU 127 H -0.56 0.58 -0.01 -0.55 8.37 7.83 2kwbA9 LEU 127 HA -1.08 0.00 0.32 -0.75 4.35 2.84 2kwbA9 LEU 127 HB2 -0.90 0.04 0.08 -0.04 1.64 0.83 2kwbA9 LEU 127 HB3 -0.83 0.02 0.10 -0.04 1.64 0.89 2kwbA9 LEU 127 HG -0.35 0.01 -0.15 -0.04 1.64 1.11 2kwbA9 LEU 127 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.74 2kwbA9 LEU 127 HD23 -0.78 -0.02 -0.09 -0.04 0.89 -0.05 2kwbA9 LEU 128 H -0.45 0.56 -0.28 -0.55 8.37 7.66 2kwbA9 LEU 128 HA -0.21 0.11 0.50 -0.75 4.35 4.00 2kwbA9 LEU 128 HB2 -0.20 0.07 -0.02 -0.04 1.64 1.45 2kwbA9 LEU 128 HB3 -0.14 -0.08 0.09 -0.04 1.64 1.47 2kwbA9 LEU 128 HG -0.36 0.16 0.01 -0.04 1.64 1.41 2kwbA9 LEU 128 HD13 -0.15 -0.03 -0.08 -0.04 0.93 0.63 2kwbA9 LEU 128 HD23 -0.37 -0.01 -0.14 -0.04 0.89 0.34 2kwbA9 ALA 129 H -0.44 0.34 -0.60 -0.55 8.40 7.16 2kwbA9 ALA 129 HA -0.03 0.00 0.51 -0.75 4.34 4.07 2kwbA9 ALA 129 HB3 0.02 0.04 0.17 -0.04 1.41 1.61 2kwbA9 LYS 130 H 0.04 0.25 0.29 -0.55 8.42 8.43 2kwbA9 LYS 130 HA 0.12 0.07 -0.01 -0.75 4.32 3.74 2kwbA9 LYS 130 HB2 0.05 -0.02 0.10 -0.04 1.87 1.95 2kwbA9 LYS 130 HB3 0.07 -0.01 0.04 -0.04 1.79 1.84 2kwbA9 LYS 130 HG2 0.06 -0.02 0.05 -0.04 1.46 1.51 2kwbA9 LYS 130 HG3 0.05 0.11 0.05 -0.04 1.46 1.63 2kwbA9 LYS 130 HD2 0.01 0.00 0.27 -0.04 1.69 1.94 2kwbA9 LYS 130 HD3 0.02 -0.06 0.10 -0.04 1.68 1.70 2kwbA9 LYS 130 HE2 -0.00 -0.05 0.05 -0.04 2.99 2.95 2kwbA9 LYS 130 HE3 0.02 -0.04 0.06 -0.04 2.99 2.98 2kwbA9 ASP 131 H 0.08 0.08 -0.30 -0.55 8.40 7.71 2kwbA9 ASP 131 HA 0.04 0.06 0.25 -0.75 4.63 4.22 2kwbA9 ASP 131 HB2 0.07 -0.02 0.05 -0.04 2.71 2.77 2kwbA9 ASP 131 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 2kwbA9 ARG 132 H 0.12 0.15 -0.09 -0.55 8.46 8.09 2kwbA9 ARG 132 HA -0.00 0.22 0.98 -0.75 4.34 4.78 2kwbA9 ARG 132 HB2 -0.16 0.00 0.06 -0.04 1.90 1.76 2kwbA9 ARG 132 HB3 -0.03 0.01 0.04 -0.04 1.80 1.78 2kwbA9 ARG 132 HG2 0.07 -0.07 0.04 -0.04 1.67 1.66 2kwbA9 ARG 132 HG3 -0.23 0.10 0.01 -0.04 1.67 1.51 2kwbA9 ARG 132 HD2 0.05 0.00 0.00 -0.04 3.22 3.24 2kwbA9 ARG 132 HD3 -0.31 0.01 -0.03 -0.04 3.22 2.85 2kwbA9 PHE 133 H 0.26 0.41 0.03 -0.55 8.34 8.49 2kwbA9 PHE 133 HA 0.01 0.08 0.50 -0.75 4.62 4.45 2kwbA9 PHE 133 HB2 -0.02 0.11 -0.27 -0.04 3.15 2.93 2kwbA9 PHE 133 HB3 -0.04 0.06 0.08 -0.04 3.06 3.13 2kwbA9 PHE 133 HD2 -0.07 0.03 0.09 -0.04 7.28 7.29 2kwbA9 PHE 133 HE2 -0.07 -0.08 -0.01 -0.04 7.38 7.17 2kwbA9 PHE 133 HZ -0.06 -0.07 -0.07 -0.04 7.32 7.08 2kwbA9 LYS 134 H 0.12 0.48 -0.28 -0.55 8.42 8.19 2kwbA9 LYS 134 HA 0.14 -0.01 0.53 -0.75 4.32 4.22 2kwbA9 LYS 134 HB2 0.08 0.02 0.11 -0.04 1.87 2.04 2kwbA9 LYS 134 HB3 0.05 0.08 -0.01 -0.04 1.79 1.87 2kwbA9 LYS 134 HG2 0.03 0.01 -0.14 -0.04 1.46 1.32 2kwbA9 LYS 134 HG3 0.08 -0.12 0.07 -0.04 1.46 1.45 2kwbA9 LYS 134 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 2kwbA9 LYS 134 HD3 0.00 0.07 -0.03 -0.04 1.68 1.67 2kwbA9 LYS 134 HE2 -0.11 -0.07 0.01 -0.04 2.99 2.77 2kwbA9 LYS 134 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.89 2kwbA9 ASN 135 H 0.07 0.28 -0.52 -0.55 8.53 7.81 2kwbA9 ASN 135 HA 0.03 0.06 0.41 -0.75 4.76 4.50 2kwbA9 ASN 135 HB2 0.25 0.10 0.12 -0.04 2.88 3.31 2kwbA9 ASN 135 HB3 0.02 -0.07 0.18 -0.04 2.79 2.88 2kwbA9 ASN 135 HD21 0.00 0.01 0.13 -0.04 7.03 7.14 2kwbA9 ASN 135 HD22 -0.05 -0.03 0.11 -0.04 7.74 7.72 2kwbA9 LEU 136 H 0.07 0.25 -0.84 -0.55 8.37 7.30 2kwbA9 LEU 136 HA -0.06 0.16 0.71 -0.75 4.35 4.40 2kwbA9 LEU 136 HB2 -0.06 0.02 0.08 -0.04 1.64 1.64 2kwbA9 LEU 136 HB3 -0.58 -0.09 0.07 -0.04 1.64 1.00 2kwbA9 LEU 136 HG 0.09 0.07 0.11 -0.04 1.64 1.86 2kwbA9 LEU 136 HD13 0.14 -0.02 0.02 -0.04 0.93 1.03 2kwbA9 LEU 136 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.71 2kwbA9 ALA 137 H -0.24 0.47 0.31 -0.55 8.40 8.39 2kwbA9 ALA 137 HA -0.12 0.16 0.85 -0.75 4.34 4.48 2kwbA9 ALA 137 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.38 2kwbA9 PHE 138 H 0.05 0.45 0.20 -0.55 8.34 8.50 2kwbA9 PHE 138 HA 0.09 0.32 0.99 -0.75 4.62 5.26 2kwbA9 PHE 138 HB2 0.15 -0.04 0.07 -0.04 3.15 3.30 2kwbA9 PHE 138 HB3 0.15 0.01 -0.09 -0.04 3.06 3.09 2kwbA9 PHE 138 HD2 0.05 0.03 -0.17 -0.04 7.28 7.15 2kwbA9 PHE 138 HE2 -0.17 0.00 -0.09 -0.04 7.38 7.08 2kwbA9 PHE 138 HZ -0.31 0.11 -0.08 -0.04 7.32 7.00 2kwbA9 PHE 139 H 0.33 0.69 0.30 -0.55 8.34 9.10 2kwbA9 PHE 139 HA 0.06 0.40 0.75 -0.75 4.62 5.08 2kwbA9 PHE 139 HB2 0.03 -0.02 0.05 -0.04 3.15 3.16 2kwbA9 PHE 139 HB3 0.03 -0.04 -0.16 -0.04 3.06 2.85 2kwbA9 PHE 139 HD2 0.02 0.19 -0.37 -0.04 7.28 7.07 2kwbA9 PHE 139 HE2 0.01 0.03 -0.08 -0.04 7.38 7.30 2kwbA9 PHE 139 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 2kwbA9 ILE 140 H 0.15 0.59 0.26 -0.55 8.25 8.70 2kwbA9 ILE 140 HA 0.08 0.16 0.69 -0.75 4.18 4.35 2kwbA9 ILE 140 HB 0.00 0.04 -0.22 -0.04 1.89 1.68 2kwbA9 ILE 140 HG12 0.01 0.02 -0.05 -0.04 1.49 1.43 2kwbA9 ILE 140 HG13 0.00 0.06 -0.00 -0.04 1.21 1.23 2kwbA9 ILE 140 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 2kwbA9 ILE 140 HD13 -0.07 0.01 -0.22 -0.04 0.88 0.56 2kwbA9 GLY 141 H 0.05 0.14 0.13 -0.55 8.43 8.21 2kwbA9 GLY 141 HA2 0.07 0.22 0.46 -0.51 4.01 4.25 2kwbA9 GLY 141 HA3 0.05 0.03 0.35 -0.51 4.01 3.93 2kwbA9 GLU 142 H 0.06 0.39 0.29 -0.55 8.60 8.79 2kwbA9 GLU 142 HA 0.04 0.09 0.40 -0.75 4.29 4.06 2kwbA9 GLU 142 HB2 0.04 -0.06 0.23 -0.04 2.09 2.26 2kwbA9 GLU 142 HB3 0.03 0.03 0.05 -0.04 1.99 2.05 2kwbA9 GLU 142 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 2kwbA9 GLU 142 HG3 0.06 0.37 0.24 -0.04 2.34 2.97 2kwbA9 ARG 143 H 0.03 0.17 0.02 -0.55 8.46 8.12 2kwbA9 ARG 143 HA 0.01 0.10 0.31 -0.75 4.34 4.01 2kwbA9 ARG 143 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 2kwbA9 ARG 143 HB3 0.02 0.00 0.02 -0.04 1.80 1.80 2kwbA9 ARG 143 HG2 0.01 0.02 -0.20 -0.04 1.67 1.46 2kwbA9 ARG 143 HG3 0.01 0.01 0.00 -0.04 1.67 1.66 2kwbA9 ARG 143 HD2 0.01 0.03 -0.04 -0.04 3.22 3.19 2kwbA9 ARG 143 HD3 0.01 0.00 -0.01 -0.04 3.22 3.19 2kwbA9 ALA 144 H 0.02 -0.01 -0.59 -0.55 8.40 7.27 2kwbA9 ALA 144 HA 0.00 0.14 0.49 -0.75 4.34 4.23 2kwbA9 ALA 144 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 2kwbA9 ALA 145 H 0.00 0.65 -0.08 -0.55 8.40 8.43 2kwbA9 ALA 145 HA -0.04 0.03 0.36 -0.75 4.34 3.94 2kwbA9 ALA 145 HB3 -0.02 -0.00 0.00 -0.04 1.41 1.35 2kwbA9 GLU 146 H 0.00 0.26 -0.50 -0.55 8.60 7.81 2kwbA9 GLU 146 HA -0.01 0.06 0.53 -0.75 4.29 4.11 2kwbA9 GLU 146 HB2 0.01 0.03 -0.02 -0.04 2.09 2.06 2kwbA9 GLU 146 HB3 0.01 -0.01 0.09 -0.04 1.99 2.03 2kwbA9 GLU 146 HG2 0.00 0.03 -0.17 -0.04 2.34 2.16 2kwbA9 GLU 146 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 2kwbA9 GLY 147 H -0.00 0.43 -0.14 -0.55 8.43 8.17 2kwbA9 GLY 147 HA2 -0.01 0.04 0.29 -0.51 4.01 3.81 2kwbA9 GLY 147 HA3 -0.00 0.01 0.39 -0.51 4.01 3.90 2kwbA9 ALA 148 H -0.01 0.59 0.09 -0.55 8.40 8.52 2kwbA9 ALA 148 HA 0.00 0.06 0.61 -0.75 4.34 4.26 2kwbA9 ALA 148 HB3 0.01 -0.00 -0.03 -0.04 1.41 1.34 2kwbA9 GLU 149 H -0.01 0.19 0.04 -0.55 8.60 8.28 2kwbA9 GLU 149 HA -0.05 0.13 0.22 -0.75 4.29 3.84 2kwbA9 GLU 149 HB2 -0.03 0.00 0.13 -0.04 2.09 2.15 2kwbA9 GLU 149 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 2kwbA9 GLU 149 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 2kwbA9 GLU 149 HG3 0.00 0.02 -0.16 -0.04 2.34 2.16 2kwbA9 ASN 150 H 0.00 0.04 -0.73 -0.55 8.53 7.30 2kwbA9 ASN 150 HA -0.07 0.12 0.61 -0.75 4.76 4.67 2kwbA9 ASN 150 HB2 0.05 0.00 0.08 -0.04 2.88 2.97 2kwbA9 ASN 150 HB3 0.12 0.05 0.13 -0.04 2.79 3.05 2kwbA9 ASN 150 HD21 0.10 0.07 0.05 -0.04 7.03 7.21 2kwbA9 ASN 150 HD22 0.09 0.00 0.01 -0.04 7.74 7.79 2kwbA9 GLY 151 H -0.12 0.57 -0.43 -0.55 8.43 7.91 2kwbA9 GLY 151 HA2 0.05 0.11 0.81 -0.51 4.01 4.46 2kwbA9 GLY 151 HA3 -0.01 0.02 0.20 -0.51 4.01 3.71 2kwbA9 GLN 152 H 0.10 0.10 0.10 -0.55 8.47 8.23 2kwbA9 GLN 152 HA 0.24 0.11 0.64 -0.75 4.36 4.59 2kwbA9 GLN 152 HB2 0.19 0.03 0.00 -0.04 2.15 2.34 2kwbA9 GLN 152 HB3 0.24 -0.07 0.03 -0.04 2.02 2.18 2kwbA9 GLN 152 HG2 0.11 -0.03 0.07 -0.04 2.40 2.51 2kwbA9 GLN 152 HG3 0.07 0.04 -0.23 -0.04 2.39 2.24 2kwbA9 GLN 152 HE21 -0.10 0.01 -0.11 -0.04 6.97 6.73 2kwbA9 GLN 152 HE22 0.11 0.02 -0.07 -0.04 7.69 7.71 2kwbA9 VAL 153 H 0.11 0.11 0.13 -0.55 8.24 8.04 2kwbA9 VAL 153 HA 0.05 0.26 0.78 -0.75 4.13 4.46 2kwbA9 VAL 153 HB 0.00 -0.06 0.12 -0.04 2.12 2.15 2kwbA9 VAL 153 HG13 0.30 -0.01 -0.28 -0.04 0.97 0.94 2kwbA9 VAL 153 HG23 -0.29 0.02 -0.11 -0.04 0.95 0.53 2kwbA9 ALA 154 H 0.14 0.79 0.27 -0.55 8.40 9.05 2kwbA9 ALA 154 HA 0.10 0.12 0.70 -0.75 4.34 4.50 2kwbA9 ALA 154 HB3 0.09 -0.02 0.05 -0.04 1.41 1.49 2kwbA9 ILE 155 H 0.13 0.48 0.34 -0.55 8.25 8.65 2kwbA9 ILE 155 HA -0.04 0.10 0.67 -0.75 4.18 4.15 2kwbA9 ILE 155 HB 0.14 -0.04 0.19 -0.04 1.89 2.14 2kwbA9 ILE 155 HG12 0.45 -0.01 -0.11 -0.04 1.49 1.78 2kwbA9 ILE 155 HG13 0.25 0.14 0.02 -0.04 1.21 1.58 2kwbA9 ILE 155 HG23 -0.07 -0.00 -0.16 -0.04 0.93 0.66 2kwbA9 ILE 155 HD13 0.28 -0.01 -0.07 -0.04 0.88 1.04 2kwbA9 ILE 156 H -0.18 0.41 0.34 -0.55 8.25 8.27 2kwbA9 ILE 156 HA 0.01 0.42 1.11 -0.75 4.18 4.97 2kwbA9 ILE 156 HB 0.14 0.02 0.26 -0.04 1.89 2.26 2kwbA9 ILE 156 HG12 0.22 0.10 -0.22 -0.04 1.49 1.55 2kwbA9 ILE 156 HG13 0.06 -0.09 -0.09 -0.04 1.21 1.05 2kwbA9 ILE 156 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 2kwbA9 ILE 156 HD13 -0.02 0.02 -0.24 -0.04 0.88 0.60 2kwbA9 GLU 157 H -0.03 0.46 0.28 -0.55 8.60 8.77 2kwbA9 GLU 157 HA -0.09 0.22 0.82 -0.75 4.29 4.49 2kwbA9 GLU 157 HB2 -0.35 0.03 0.04 -0.04 2.09 1.77 2kwbA9 GLU 157 HB3 -0.11 0.01 -0.14 -0.04 1.99 1.71 2kwbA9 GLU 157 HG2 -0.05 -0.01 -0.10 -0.04 2.34 2.15 2kwbA9 GLU 157 HG3 -0.14 -0.03 -0.48 -0.04 2.34 1.65 2kwbA9 TYR 158 H -0.35 0.21 0.08 -0.55 8.29 7.69 2kwbA9 TYR 158 HA -0.03 0.05 0.44 -0.75 4.56 4.26 2kwbA9 TYR 158 HB2 -0.05 0.00 -0.11 -0.04 3.06 2.86 2kwbA9 TYR 158 HB3 -0.05 0.04 0.00 -0.04 2.98 2.93 2kwbA9 TYR 158 HD2 -0.07 0.01 0.03 -0.04 7.15 7.09 2kwbA9 TYR 158 HE2 -0.12 0.03 0.03 -0.04 6.85 6.74 2kwbA9 ARG 159 H 0.02 0.63 0.28 -0.55 8.46 8.84 2kwbA9 ARG 159 HA -0.03 0.11 0.81 -0.75 4.34 4.48 2kwbA9 ARG 159 HB2 -0.03 -0.03 -0.01 -0.04 1.90 1.80 2kwbA9 ARG 159 HB3 -0.01 0.10 0.17 -0.04 1.80 2.01 2kwbA9 ARG 159 HG2 -0.02 -0.04 -0.11 -0.04 1.67 1.47 2kwbA9 ARG 159 HG3 -0.01 0.04 -0.44 -0.04 1.67 1.22 2kwbA9 ARG 159 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.15 2kwbA9 ARG 159 HD3 -0.03 -0.02 0.05 -0.04 3.22 3.18 2kwbA9 ASP 160 H 0.01 0.19 0.08 -0.55 8.40 8.13 2kwbA9 ASP 160 HA 0.01 0.09 0.47 -0.75 4.63 4.45 2kwbA9 ASP 160 HB2 0.02 0.07 -0.00 -0.04 2.71 2.75 2kwbA9 ASP 160 HB3 0.01 0.02 0.13 -0.04 2.70 2.81 2kwbA9 VAL 161 H -0.01 0.79 0.10 -0.55 8.24 8.57 2kwbA9 VAL 161 HA -0.01 0.14 0.89 -0.75 4.13 4.40 2kwbA9 VAL 161 HB -0.02 0.09 0.28 -0.04 2.12 2.43 2kwbA9 VAL 161 HG13 -0.02 -0.00 -0.02 -0.04 0.97 0.88 2kwbA9 VAL 161 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 2kwbA9 ASP 162 H -0.00 0.30 -0.06 -0.55 8.40 8.09 2kwbA9 ASP 162 HA -0.00 0.05 0.27 -0.75 4.63 4.19 2kwbA9 ASP 162 HB2 -0.01 0.15 -0.16 -0.04 2.71 2.66 2kwbA9 ASP 162 HB3 -0.00 0.02 0.17 -0.04 2.70 2.85 2kwbA9 GLY 163 H -0.00 0.01 -0.53 -0.55 8.43 7.36 2kwbA9 GLY 163 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.73 2kwbA9 GLY 163 HA3 -0.01 0.26 0.82 -0.51 4.01 4.57 2kwbA9 THR 164 H -0.01 0.54 -0.37 -0.55 8.28 7.90 2kwbA9 THR 164 HA -0.01 0.16 0.80 -0.75 4.39 4.58 2kwbA9 THR 164 HB -0.01 0.07 0.19 -0.04 4.32 4.53 2kwbA9 THR 164 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.02 2kwbA9 GLU 165 H -0.02 0.24 0.06 -0.55 8.60 8.34 2kwbA9 GLU 165 HA 0.01 0.13 0.49 -0.75 4.29 4.16 2kwbA9 GLU 165 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 2kwbA9 GLU 165 HB3 0.02 0.01 -0.14 -0.04 1.99 1.84 2kwbA9 GLU 165 HG2 0.01 -0.05 -0.16 -0.04 2.34 2.10 2kwbA9 GLU 165 HG3 -0.01 0.07 -0.08 -0.04 2.34 2.28 2kwbA9 VAL 166 H 0.00 0.72 0.41 -0.55 8.24 8.82 2kwbA9 VAL 166 HA -0.01 0.18 0.87 -0.75 4.13 4.42 2kwbA9 VAL 166 HB 0.00 0.01 -0.00 -0.04 2.12 2.09 2kwbA9 VAL 166 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.73 2kwbA9 VAL 166 HG23 -0.02 0.02 0.04 -0.04 0.95 0.94 2kwbA9 PRO 167 HA 0.04 0.27 0.57 -0.51 4.44 4.81 2kwbA9 PRO 167 HB2 0.04 -0.07 0.04 -0.04 2.28 2.25 2kwbA9 PRO 167 HB3 0.06 0.06 -0.07 -0.04 2.02 2.03 2kwbA9 PRO 167 HG2 0.08 -0.00 0.01 -0.04 2.03 2.08 2kwbA9 PRO 167 HG3 0.05 0.08 -0.01 -0.04 2.03 2.11 2kwbA9 PRO 167 HD2 0.05 0.03 0.14 -0.04 3.68 3.85 2kwbA9 PRO 167 HD3 0.01 0.21 0.19 -0.04 3.65 4.01 2kwbA9 THR 168 H -0.00 0.59 0.46 -0.55 8.28 8.78 2kwbA9 THR 168 HA -0.01 0.16 0.99 -0.75 4.39 4.77 2kwbA9 THR 168 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 2kwbA9 THR 168 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 2kwbA9 LEU 169 H 0.06 0.42 0.35 -0.55 8.37 8.66 2kwbA9 LEU 169 HA 0.03 0.32 0.85 -0.75 4.35 4.80 2kwbA9 LEU 169 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 2kwbA9 LEU 169 HB3 0.09 -0.07 0.12 -0.04 1.64 1.75 2kwbA9 LEU 169 HG 0.00 0.00 -0.42 -0.04 1.64 1.18 2kwbA9 LEU 169 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 2kwbA9 LEU 169 HD23 -0.17 -0.02 -0.17 -0.04 0.89 0.50 2kwbA9 MET 170 H 0.06 0.65 0.39 -0.55 8.47 9.03 2kwbA9 MET 170 HA 0.11 0.59 1.13 -0.75 4.52 5.60 2kwbA9 MET 170 HB2 0.14 -0.03 0.12 -0.04 2.15 2.33 2kwbA9 MET 170 HB3 0.18 -0.05 -0.01 -0.04 2.03 2.11 2kwbA9 MET 170 HG2 0.13 -0.03 -0.11 -0.04 2.63 2.58 2kwbA9 MET 170 HG3 0.10 0.08 -0.09 -0.04 2.56 2.60 2kwbA9 MET 170 HE3 0.02 -0.01 -0.16 -0.04 2.10 1.91 2kwbA9 LEU 171 H 0.15 0.45 0.31 -0.55 8.37 8.73 2kwbA9 LEU 171 HA 0.12 0.18 0.79 -0.75 4.35 4.70 2kwbA9 LEU 171 HB2 0.08 -0.03 -0.02 -0.04 1.64 1.63 2kwbA9 LEU 171 HB3 0.04 -0.01 -0.00 -0.04 1.64 1.64 2kwbA9 LEU 171 HG -0.01 -0.04 -0.50 -0.04 1.64 1.05 2kwbA9 LEU 171 HD13 -0.25 -0.00 -0.16 -0.04 0.93 0.48 2kwbA9 LEU 171 HD23 0.03 0.05 0.01 -0.04 0.89 0.93 2kwbA9 VAL 172 H 0.12 0.15 0.16 -0.55 8.24 8.12 2kwbA9 VAL 172 HA -0.09 0.21 0.64 -0.75 4.13 4.13 2kwbA9 VAL 172 HB 0.13 -0.07 0.12 -0.04 2.12 2.26 2kwbA9 VAL 172 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.90 2kwbA9 VAL 172 HG23 -0.25 0.03 -0.01 -0.04 0.95 0.68 2kwbA9 LYS 173 H -0.07 0.77 0.39 -0.55 8.42 8.95 2kwbA9 LYS 173 HA 0.28 0.10 0.31 -0.75 4.32 4.26 2kwbA9 LYS 173 HB2 -0.26 -0.06 -0.18 -0.04 1.87 1.32 2kwbA9 LYS 173 HB3 -0.04 0.04 0.16 -0.04 1.79 1.90 2kwbA9 LYS 173 HG2 0.00 -0.01 -0.29 -0.04 1.46 1.13 2kwbA9 LYS 173 HG3 -0.01 -0.02 -0.06 -0.04 1.46 1.32 2kwbA9 LYS 173 HD2 -0.13 -0.09 -0.16 -0.04 1.69 1.27 2kwbA9 LYS 173 HD3 -0.04 0.16 0.03 -0.04 1.68 1.79 2kwbA9 LYS 173 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.84 2kwbA9 LYS 173 HE3 -0.04 0.01 0.00 -0.04 2.99 2.93 2kwbA9 GLU 174 H 0.11 0.15 -0.05 -0.55 8.60 8.26 2kwbA9 GLU 174 HA 0.01 0.15 0.36 -0.75 4.29 4.05 2kwbA9 GLU 174 HB2 0.24 -0.03 0.08 -0.04 2.09 2.34 2kwbA9 GLU 174 HB3 -0.01 0.00 0.14 -0.04 1.99 2.08 2kwbA9 GLU 174 HG2 -0.58 -0.01 0.04 -0.04 2.34 1.75 2kwbA9 GLU 174 HG3 -0.20 0.05 0.06 -0.04 2.34 2.20 2kwbA9 ALA 175 H 0.15 0.28 -1.02 -0.55 8.40 7.27 2kwbA9 ALA 175 HA 0.07 0.16 0.95 -0.75 4.34 4.77 2kwbA9 ALA 175 HB3 0.30 -0.01 0.08 -0.04 1.41 1.73 2kwbA9 ILE 176 H 0.15 0.57 0.16 -0.55 8.25 8.58 2kwbA9 ILE 176 HA 0.10 0.08 0.65 -0.75 4.18 4.26 2kwbA9 ILE 176 HB 0.04 -0.11 -0.06 -0.04 1.89 1.72 2kwbA9 ILE 176 HG12 -0.11 0.06 -0.46 -0.04 1.49 0.94 2kwbA9 ILE 176 HG13 0.09 -0.07 -0.26 -0.04 1.21 0.93 2kwbA9 ILE 176 HG23 0.05 0.06 -0.04 -0.04 0.93 0.96 2kwbA9 ILE 176 HD13 -0.60 -0.01 -0.16 -0.04 0.88 0.07 2kwbA9 ILE 177 H 0.07 0.66 0.20 -0.55 8.25 8.63 2kwbA9 ILE 177 HA 0.08 0.14 0.84 -0.75 4.18 4.48 2kwbA9 ILE 177 HB 0.02 0.05 0.08 -0.04 1.89 2.00 2kwbA9 ILE 177 HG12 0.00 0.00 -0.24 -0.04 1.49 1.21 2kwbA9 ILE 177 HG13 -0.03 -0.00 -0.07 -0.04 1.21 1.06 2kwbA9 ILE 177 HG23 0.03 0.05 -0.03 -0.04 0.93 0.93 2kwbA9 ILE 177 HD13 0.03 0.03 -0.13 -0.04 0.88 0.77 2kwbA9 GLU 178 H 0.06 0.12 0.15 -0.55 8.60 8.39 2kwbA9 GLU 178 HA 0.05 0.06 0.50 -0.75 4.29 4.15 2kwbA9 GLU 178 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 2kwbA9 GLU 178 HB3 0.05 -0.00 0.10 -0.04 1.99 2.10 2kwbA9 GLU 178 HG2 0.03 -0.01 -0.23 -0.04 2.34 2.09 2kwbA9 GLU 178 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 2kwbA9 GLU 179 H 0.05 0.58 0.33 -0.55 8.60 9.01 2kwbA9 GLU 179 HA 0.02 0.10 0.75 -0.75 4.29 4.40 2kwbA9 GLU 179 HB2 0.01 0.03 -0.19 -0.04 2.09 1.90 2kwbA9 GLU 179 HB3 0.01 -0.00 -0.15 -0.04 1.99 1.81 2kwbA9 GLU 179 HG2 -0.01 -0.00 -0.14 -0.04 2.34 2.15 2kwbA9 GLU 179 HG3 -0.00 -0.05 -0.30 -0.04 2.34 1.96 2kwbA9 LYS 180 H 0.01 0.18 0.04 -0.55 8.42 8.10 2kwbA9 LYS 180 HA 0.01 0.11 0.83 -0.75 4.32 4.51 2kwbA9 LYS 180 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 2kwbA9 LYS 180 HB3 0.02 -0.03 0.02 -0.04 1.79 1.75 2kwbA9 LYS 180 HG2 0.01 -0.01 0.10 -0.04 1.46 1.51 2kwbA9 LYS 180 HG3 0.01 0.03 0.17 -0.04 1.46 1.63 2kwbA9 LYS 180 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2kwbA9 LYS 180 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2kwbA9 LYS 180 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2kwbA9 LYS 180 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 2kwbA9 CYS 181 H 0.00 0.27 0.14 -0.55 8.50 8.37 2kwbA9 CYS 181 HA -0.00 0.17 0.85 -0.75 4.58 4.84 2kwbA9 CYS 181 HB2 -0.00 -0.01 -0.02 -0.04 2.97 2.89 2kwbA9 CYS 181 HB3 -0.01 0.02 0.17 -0.04 2.97 3.11 2kwbA9 LEU 182 H 0.00 0.21 -0.06 -0.55 8.37 7.97 2kwbA9 LEU 182 HA -0.00 0.23 0.77 -0.75 4.35 4.59 2kwbA9 LEU 182 HB2 0.00 -0.01 -0.06 -0.04 1.64 1.53 2kwbA9 LEU 182 HB3 -0.00 -0.20 0.14 -0.04 1.64 1.53 2kwbA9 LEU 182 HG -0.00 0.30 -0.07 -0.04 1.64 1.83 2kwbA9 LEU 182 HD13 0.00 -0.07 -0.23 -0.04 0.93 0.58 2kwbA9 LEU 182 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 2kwbA9 GLU 183 H -0.00 0.13 0.04 -0.55 8.60 8.23 2kwbA9 GLU 183 HA -0.00 0.23 0.67 -0.75 4.29 4.43 2kwbA9 GLU 183 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 2kwbA9 GLU 183 HB3 -0.00 0.02 0.07 -0.04 1.99 2.03 2kwbA9 GLU 183 HG2 -0.00 -0.01 -0.10 -0.04 2.34 2.18 2kwbA9 GLU 183 HG3 -0.00 0.01 -0.00 -0.04 2.34 2.30