============================================================================= 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 0.081 0.593 10.699 -99.200 -91.000 PHE 8 1.000 2.146 -9.821 2.480 -99.200 -91.000 PHE 18 1.000 2.513 9.314 9.618 -99.200 -91.000 TYR 28 0.840 -7.990 3.484 5.544 -99.200 -91.000 PHE 30 1.000 -2.110 7.014 5.579 -99.200 -91.000 HIS 34 0.900 9.613 16.230 -2.603 -99.200 -91.000 HIS 63 0.900 24.166 9.677 4.719 -99.200 -91.000 HIS 74 0.900 6.138 2.657 9.397 -99.200 -91.000 TYR 82 0.840 15.958 -2.117 -8.733 -99.200 -91.000 PHE 88 1.000 4.510 -5.704 -8.789 -99.200 -91.000 TYR 91 0.840 6.177 -9.009 -1.066 -99.200 -91.000 PHE 95 1.000 -4.321 -7.724 -0.441 -99.200 -91.000 HIS 102 0.900 -8.021 -14.950 6.991 -99.200 -91.000 PHE 116 1.000 -12.486 -8.423 -0.586 -99.200 -91.000 TRP 123 1.040 -6.229 -1.060 -5.700 -99.200 -91.000 TRP6 123 1.020 -4.451 -2.307 -4.776 -99.200 -91.000 PHE 133 1.000 -1.236 3.471 -12.102 -99.200 -91.000 PHE 138 1.000 6.309 -0.503 -6.458 -99.200 -91.000 PHE 139 1.000 9.649 5.232 -0.148 -99.200 -91.000 TYR 158 0.840 2.141 9.682 -11.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwbA6 MET 1 HA -0.02 -0.05 0.17 -0.75 4.52 3.87 2kwbA6 MET 1 HB2 -0.02 -0.06 0.06 -0.04 2.15 2.09 2kwbA6 MET 1 HB3 -0.01 0.16 0.22 -0.04 2.03 2.36 2kwbA6 MET 1 HG2 -0.01 -0.06 -0.21 -0.04 2.63 2.31 2kwbA6 MET 1 HG3 -0.01 -0.04 -0.07 -0.04 2.56 2.40 2kwbA6 MET 1 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2kwbA6 LEU 2 H 0.01 0.59 0.23 -0.55 8.37 8.66 2kwbA6 LEU 2 HA 0.03 0.08 0.85 -0.75 4.35 4.56 2kwbA6 LEU 2 HB2 0.03 0.05 -0.09 -0.04 1.64 1.59 2kwbA6 LEU 2 HB3 0.10 -0.07 0.04 -0.04 1.64 1.66 2kwbA6 LEU 2 HG 0.09 -0.01 -0.19 -0.04 1.64 1.48 2kwbA6 LEU 2 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 2kwbA6 LEU 2 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 2kwbA6 ILE 3 H 0.04 0.45 0.28 -0.55 8.25 8.46 2kwbA6 ILE 3 HA -0.05 0.25 1.14 -0.75 4.18 4.77 2kwbA6 ILE 3 HB -0.04 0.07 -0.03 -0.04 1.89 1.85 2kwbA6 ILE 3 HG12 0.01 0.06 0.10 -0.04 1.49 1.62 2kwbA6 ILE 3 HG13 0.01 -0.08 0.09 -0.04 1.21 1.19 2kwbA6 ILE 3 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.73 2kwbA6 ILE 3 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 2kwbA6 TYR 4 H -0.35 0.59 0.33 -0.55 8.29 8.31 2kwbA6 TYR 4 HA 0.01 0.34 1.02 -0.75 4.56 5.18 2kwbA6 TYR 4 HB2 0.01 -0.04 -0.29 -0.04 3.06 2.71 2kwbA6 TYR 4 HB3 0.01 -0.03 -0.24 -0.04 2.98 2.68 2kwbA6 TYR 4 HD2 0.02 -0.01 -0.26 -0.04 7.15 6.86 2kwbA6 TYR 4 HE2 0.00 -0.03 -0.11 -0.04 6.85 6.68 2kwbA6 LYS 5 H 0.11 0.68 0.23 -0.55 8.42 8.89 2kwbA6 LYS 5 HA 0.02 0.09 0.96 -0.75 4.32 4.63 2kwbA6 LYS 5 HB2 0.01 0.05 0.08 -0.04 1.87 1.98 2kwbA6 LYS 5 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 2kwbA6 LYS 5 HG2 0.04 0.26 0.26 -0.04 1.46 1.99 2kwbA6 LYS 5 HG3 0.02 -0.09 0.18 -0.04 1.46 1.53 2kwbA6 LYS 5 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2kwbA6 LYS 5 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2kwbA6 LYS 5 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2kwbA6 LYS 5 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 2kwbA6 ASP 6 H 0.08 0.13 0.05 -0.55 8.40 8.11 2kwbA6 ASP 6 HA 0.13 0.21 0.53 -0.75 4.63 4.75 2kwbA6 ASP 6 HB2 0.11 -0.21 -0.12 -0.04 2.71 2.45 2kwbA6 ASP 6 HB3 0.15 -0.08 0.13 -0.04 2.70 2.87 2kwbA6 ILE 7 H 0.07 0.17 0.28 -0.55 8.25 8.22 2kwbA6 ILE 7 HA -0.07 0.20 0.75 -0.75 4.18 4.30 2kwbA6 ILE 7 HB -0.03 0.15 0.20 -0.04 1.89 2.16 2kwbA6 ILE 7 HG12 -0.47 -0.02 -0.11 -0.04 1.49 0.85 2kwbA6 ILE 7 HG13 -0.16 0.03 0.09 -0.04 1.21 1.13 2kwbA6 ILE 7 HG23 -0.19 -0.02 0.09 -0.04 0.93 0.77 2kwbA6 ILE 7 HD13 -0.12 0.01 0.02 -0.04 0.88 0.75 2kwbA6 PHE 8 H 0.12 -0.06 0.09 -0.55 8.34 7.94 2kwbA6 PHE 8 HA 0.03 0.24 0.83 -0.75 4.62 4.96 2kwbA6 PHE 8 HB2 -0.04 -0.19 -0.01 -0.04 3.15 2.86 2kwbA6 PHE 8 HB3 -0.06 0.33 -0.20 -0.04 3.06 3.10 2kwbA6 PHE 8 HD2 0.01 -0.04 -0.00 -0.04 7.28 7.21 2kwbA6 PHE 8 HE2 0.13 -0.01 -0.00 -0.04 7.38 7.45 2kwbA6 PHE 8 HZ 0.25 0.24 0.12 -0.04 7.32 7.89 2kwbA6 THR 9 H 0.16 -0.08 -0.02 -0.55 8.28 7.79 2kwbA6 THR 9 HA 0.08 0.28 0.72 -0.75 4.39 4.71 2kwbA6 THR 9 HB 0.07 0.06 0.08 -0.04 4.32 4.49 2kwbA6 THR 9 HG23 0.07 0.02 -0.01 -0.04 1.22 1.25 2kwbA6 ASP 10 H 0.05 0.22 -0.63 -0.55 8.40 7.49 2kwbA6 ASP 10 HA 0.02 -0.08 0.32 -0.75 4.63 4.14 2kwbA6 ASP 10 HB2 0.00 0.47 0.06 -0.04 2.71 3.19 2kwbA6 ASP 10 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.59 2kwbA6 ASP 11 H 0.02 0.13 -0.29 -0.55 8.40 7.71 2kwbA6 ASP 11 HA 0.01 0.09 0.42 -0.75 4.63 4.39 2kwbA6 ASP 11 HB2 0.02 -0.01 -0.03 -0.04 2.71 2.65 2kwbA6 ASP 11 HB3 0.01 0.03 0.04 -0.04 2.70 2.75 2kwbA6 GLU 12 H 0.02 0.28 -0.48 -0.55 8.60 7.87 2kwbA6 GLU 12 HA -0.00 0.18 0.77 -0.75 4.29 4.48 2kwbA6 GLU 12 HB2 0.03 -0.03 0.09 -0.04 2.09 2.15 2kwbA6 GLU 12 HB3 0.01 -0.03 0.16 -0.04 1.99 2.09 2kwbA6 GLU 12 HG2 0.01 0.06 -0.08 -0.04 2.34 2.29 2kwbA6 GLU 12 HG3 0.02 -0.10 -0.22 -0.04 2.34 1.99 2kwbA6 LEU 13 H -0.01 0.33 -0.36 -0.55 8.37 7.79 2kwbA6 LEU 13 HA -0.05 -0.17 0.39 -0.75 4.35 3.77 2kwbA6 LEU 13 HB2 -0.08 0.20 0.21 -0.04 1.64 1.93 2kwbA6 LEU 13 HB3 -0.02 0.07 0.28 -0.04 1.64 1.92 2kwbA6 LEU 13 HG -0.06 -0.01 -0.25 -0.04 1.64 1.28 2kwbA6 LEU 13 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.75 2kwbA6 LEU 13 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2kwbA6 SER 14 H -0.40 0.28 0.33 -0.55 8.46 8.12 2kwbA6 SER 14 HA -0.12 0.26 0.81 -0.75 4.49 4.68 2kwbA6 SER 14 HB2 0.01 0.08 -0.01 -0.04 3.95 3.99 2kwbA6 SER 14 HB3 -0.48 -0.08 0.04 -0.04 3.93 3.37 2kwbA6 SER 15 H -0.06 0.21 0.14 -0.55 8.46 8.21 2kwbA6 SER 15 HA -0.07 0.25 1.05 -0.75 4.49 4.96 2kwbA6 SER 15 HB2 -0.02 0.03 -0.04 -0.04 3.95 3.89 2kwbA6 SER 15 HB3 -0.05 0.00 -0.11 -0.04 3.93 3.73 2kwbA6 ASP 16 H 0.13 0.50 0.29 -0.55 8.40 8.77 2kwbA6 ASP 16 HA 0.05 0.23 0.87 -0.75 4.63 5.03 2kwbA6 ASP 16 HB2 0.40 0.00 -0.01 -0.04 2.71 3.05 2kwbA6 ASP 16 HB3 0.27 -0.11 0.05 -0.04 2.70 2.87 2kwbA6 SER 17 H -0.51 0.13 -0.01 -0.55 8.46 7.53 2kwbA6 SER 17 HA -0.09 0.15 0.62 -0.75 4.49 4.42 2kwbA6 SER 17 HB2 -0.26 -0.06 0.12 -0.04 3.95 3.71 2kwbA6 SER 17 HB3 -0.14 0.03 0.07 -0.04 3.93 3.84 2kwbA6 PHE 18 H 0.09 0.21 0.01 -0.55 8.34 8.10 2kwbA6 PHE 18 HA 0.04 0.20 0.79 -0.75 4.62 4.91 2kwbA6 PHE 18 HB2 0.41 -0.04 -0.07 -0.04 3.15 3.41 2kwbA6 PHE 18 HB3 0.23 0.07 0.05 -0.04 3.06 3.36 2kwbA6 PHE 18 HD2 0.08 0.03 -0.06 -0.04 7.28 7.29 2kwbA6 PHE 18 HE2 0.04 0.00 -0.09 -0.04 7.38 7.29 2kwbA6 PHE 18 HZ 0.05 0.04 -0.05 -0.04 7.32 7.32 2kwbA6 PRO 19 HA -0.08 0.12 0.58 -0.51 4.44 4.54 2kwbA6 PRO 19 HB2 -0.10 0.01 -0.01 -0.04 2.28 2.15 2kwbA6 PRO 19 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 2kwbA6 PRO 19 HG2 -0.04 -0.06 0.06 -0.04 2.03 1.95 2kwbA6 PRO 19 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 2kwbA6 PRO 19 HD2 0.27 0.04 0.20 -0.04 3.68 4.14 2kwbA6 PRO 19 HD3 0.12 0.17 0.14 -0.04 3.65 4.04 2kwbA6 MET 20 H -0.18 0.22 0.14 -0.55 8.47 8.09 2kwbA6 MET 20 HA -0.71 0.17 0.75 -0.75 4.52 3.98 2kwbA6 MET 20 HB2 -0.34 -0.07 -0.11 -0.04 2.15 1.59 2kwbA6 MET 20 HB3 -0.57 0.09 -0.28 -0.04 2.03 1.23 2kwbA6 MET 20 HG2 -0.17 0.02 0.01 -0.04 2.63 2.45 2kwbA6 MET 20 HG3 -0.07 -0.02 0.02 -0.04 2.56 2.44 2kwbA6 MET 20 HE3 -0.03 0.01 -0.05 -0.04 2.10 1.99 2kwbA6 LYS 21 H -0.11 0.48 0.15 -0.55 8.42 8.38 2kwbA6 LYS 21 HA 0.01 0.18 0.95 -0.75 4.32 4.70 2kwbA6 LYS 21 HB2 -0.04 0.02 -0.03 -0.04 1.87 1.79 2kwbA6 LYS 21 HB3 -0.02 0.09 0.23 -0.04 1.79 2.05 2kwbA6 LYS 21 HG2 0.00 -0.06 -0.14 -0.04 1.46 1.22 2kwbA6 LYS 21 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 2kwbA6 LYS 21 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2kwbA6 LYS 21 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2kwbA6 LYS 21 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2kwbA6 LYS 21 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 2kwbA6 LEU 22 H 0.06 0.22 0.05 -0.55 8.37 8.16 2kwbA6 LEU 22 HA -0.17 0.08 0.47 -0.75 4.35 3.97 2kwbA6 LEU 22 HB2 -0.19 0.02 -0.01 -0.04 1.64 1.41 2kwbA6 LEU 22 HB3 -0.07 0.03 0.12 -0.04 1.64 1.68 2kwbA6 LEU 22 HG -0.20 -0.15 -0.32 -0.04 1.64 0.93 2kwbA6 LEU 22 HD13 -0.85 0.07 -0.43 -0.04 0.93 -0.32 2kwbA6 LEU 22 HD23 -0.18 0.03 -0.11 -0.04 0.89 0.59 2kwbA6 VAL 23 H -0.08 0.69 0.47 -0.55 8.24 8.77 2kwbA6 VAL 23 HA -0.03 0.16 0.93 -0.75 4.13 4.45 2kwbA6 VAL 23 HB 0.00 0.06 0.05 -0.04 2.12 2.19 2kwbA6 VAL 23 HG13 0.02 0.04 0.08 -0.04 0.97 1.06 2kwbA6 VAL 23 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 2kwbA6 ASP 24 H -0.02 0.24 0.17 -0.55 8.40 8.23 2kwbA6 ASP 24 HA -0.01 0.08 0.31 -0.75 4.63 4.26 2kwbA6 ASP 24 HB2 0.01 0.00 -0.08 -0.04 2.71 2.60 2kwbA6 ASP 24 HB3 -0.02 0.06 0.02 -0.04 2.70 2.71 2kwbA6 ASP 25 H -0.07 0.05 -0.86 -0.55 8.40 6.97 2kwbA6 ASP 25 HA -0.12 -0.01 0.07 -0.75 4.63 3.82 2kwbA6 ASP 25 HB2 -0.04 -0.04 -0.11 -0.04 2.71 2.48 2kwbA6 ASP 25 HB3 -0.03 0.20 0.09 -0.04 2.70 2.92 2kwbA6 LEU 26 H -0.13 0.39 -0.24 -0.55 8.37 7.84 2kwbA6 LEU 26 HA -0.11 0.18 0.88 -0.75 4.35 4.54 2kwbA6 LEU 26 HB2 -0.09 0.12 -0.16 -0.04 1.64 1.46 2kwbA6 LEU 26 HB3 -0.16 -0.00 0.05 -0.04 1.64 1.49 2kwbA6 LEU 26 HG -0.47 -0.07 -0.17 -0.04 1.64 0.89 2kwbA6 LEU 26 HD13 -0.13 -0.00 0.01 -0.04 0.93 0.76 2kwbA6 LEU 26 HD23 -0.20 -0.00 -0.14 -0.04 0.89 0.50 2kwbA6 VAL 27 H -0.17 0.38 0.24 -0.55 8.24 8.15 2kwbA6 VAL 27 HA -0.19 0.19 1.13 -0.75 4.13 4.51 2kwbA6 VAL 27 HB 0.01 0.04 -0.04 -0.04 2.12 2.09 2kwbA6 VAL 27 HG13 -0.48 -0.02 -0.28 -0.04 0.97 0.15 2kwbA6 VAL 27 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 2kwbA6 TYR 28 H 0.09 0.68 0.35 -0.55 8.29 8.85 2kwbA6 TYR 28 HA 0.01 0.05 0.66 -0.75 4.56 4.53 2kwbA6 TYR 28 HB2 0.18 -0.02 0.07 -0.04 3.06 3.25 2kwbA6 TYR 28 HB3 0.13 0.03 -0.15 -0.04 2.98 2.94 2kwbA6 TYR 28 HD2 -0.01 -0.04 -0.21 -0.04 7.15 6.85 2kwbA6 TYR 28 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.75 2kwbA6 GLU 29 H 0.11 0.68 0.26 -0.55 8.60 9.10 2kwbA6 GLU 29 HA 0.13 0.18 0.87 -0.75 4.29 4.72 2kwbA6 GLU 29 HB2 0.05 -0.02 0.13 -0.04 2.09 2.21 2kwbA6 GLU 29 HB3 0.02 0.04 0.29 -0.04 1.99 2.30 2kwbA6 GLU 29 HG2 0.03 -0.03 -0.29 -0.04 2.34 2.01 2kwbA6 GLU 29 HG3 0.04 0.01 -0.03 -0.04 2.34 2.32 2kwbA6 PHE 30 H 0.23 0.70 0.31 -0.55 8.34 9.03 2kwbA6 PHE 30 HA -0.02 0.19 0.84 -0.75 4.62 4.88 2kwbA6 PHE 30 HB2 -0.07 0.15 0.17 -0.04 3.15 3.36 2kwbA6 PHE 30 HB3 -0.13 -0.11 -0.04 -0.04 3.06 2.75 2kwbA6 PHE 30 HD2 -0.10 -0.02 -0.25 -0.04 7.28 6.87 2kwbA6 PHE 30 HE2 -0.08 -0.07 -0.17 -0.04 7.38 7.01 2kwbA6 PHE 30 HZ -0.19 -0.02 -0.20 -0.04 7.32 6.88 2kwbA6 LYS 31 H -0.04 0.23 0.05 -0.55 8.42 8.11 2kwbA6 LYS 31 HA 0.03 0.17 0.90 -0.75 4.32 4.66 2kwbA6 LYS 31 HB2 -0.00 -0.03 0.20 -0.04 1.87 2.00 2kwbA6 LYS 31 HB3 0.01 0.10 0.11 -0.04 1.79 1.97 2kwbA6 LYS 31 HG2 0.01 0.05 -0.07 -0.04 1.46 1.41 2kwbA6 LYS 31 HG3 -0.01 -0.06 -0.15 -0.04 1.46 1.21 2kwbA6 LYS 31 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 2kwbA6 LYS 31 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2kwbA6 LYS 31 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2kwbA6 LYS 31 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 2kwbA6 GLY 32 H 0.02 0.21 0.02 -0.55 8.43 8.13 2kwbA6 GLY 32 HA2 0.02 0.15 0.74 -0.51 4.01 4.41 2kwbA6 GLY 32 HA3 -0.04 -0.15 0.38 -0.51 4.01 3.69 2kwbA6 LYS 33 H -0.01 -0.08 0.22 -0.55 8.42 7.99 2kwbA6 LYS 33 HA 0.04 0.24 0.85 -0.75 4.32 4.70 2kwbA6 LYS 33 HB2 0.04 0.12 -0.19 -0.04 1.87 1.80 2kwbA6 LYS 33 HB3 0.03 -0.12 0.06 -0.04 1.79 1.73 2kwbA6 LYS 33 HG2 0.04 -0.00 -0.06 -0.04 1.46 1.39 2kwbA6 LYS 33 HG3 0.05 0.08 -0.28 -0.04 1.46 1.28 2kwbA6 LYS 33 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 2kwbA6 LYS 33 HD3 0.05 -0.07 0.16 -0.04 1.68 1.77 2kwbA6 LYS 33 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 2kwbA6 LYS 33 HE3 0.03 0.10 -0.00 -0.04 2.99 3.08 2kwbA6 HIS 34 H 0.12 0.21 0.15 -0.55 8.41 8.36 2kwbA6 HIS 34 HA -0.01 0.09 0.71 -0.75 4.63 4.67 2kwbA6 HIS 34 HB2 0.00 -0.00 0.16 -0.04 3.26 3.38 2kwbA6 HIS 34 HB3 0.00 0.00 0.23 -0.04 3.20 3.40 2kwbA6 HIS 34 HD2 0.01 -0.04 -0.29 -0.04 6.97 6.60 2kwbA6 HIS 34 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 2kwbA6 VAL 35 H -0.13 0.62 0.54 -0.55 8.24 8.72 2kwbA6 VAL 35 HA 0.06 0.16 0.89 -0.75 4.13 4.48 2kwbA6 VAL 35 HB 0.01 -0.05 0.01 -0.04 2.12 2.06 2kwbA6 VAL 35 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.65 2kwbA6 VAL 35 HG23 -0.02 -0.00 -0.16 -0.04 0.95 0.72 2kwbA6 VAL 36 H 0.02 0.13 0.12 -0.55 8.24 7.97 2kwbA6 VAL 36 HA -0.02 0.43 0.76 -0.75 4.13 4.55 2kwbA6 VAL 36 HB 0.01 -0.00 -0.16 -0.04 2.12 1.92 2kwbA6 VAL 36 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.76 2kwbA6 VAL 36 HG23 0.03 -0.04 -0.14 -0.04 0.95 0.76 2kwbA6 ARG 37 H -0.01 0.47 0.10 -0.55 8.46 8.47 2kwbA6 ARG 37 HA 0.01 0.14 1.01 -0.75 4.34 4.75 2kwbA6 ARG 37 HB2 0.00 -0.01 -0.16 -0.04 1.90 1.69 2kwbA6 ARG 37 HB3 0.00 -0.00 0.01 -0.04 1.80 1.76 2kwbA6 ARG 37 HG2 0.01 -0.07 -0.49 -0.04 1.67 1.08 2kwbA6 ARG 37 HG3 0.01 -0.04 -0.41 -0.04 1.67 1.19 2kwbA6 ARG 37 HD2 0.01 0.01 -0.32 -0.04 3.22 2.88 2kwbA6 ARG 37 HD3 0.01 -0.00 -0.19 -0.04 3.22 3.00 2kwbA6 LYS 38 H 0.02 0.72 0.26 -0.55 8.42 8.86 2kwbA6 LYS 38 HA 0.03 0.12 0.86 -0.75 4.32 4.57 2kwbA6 LYS 38 HB2 0.02 0.02 0.05 -0.04 1.87 1.92 2kwbA6 LYS 38 HB3 0.02 -0.00 0.21 -0.04 1.79 1.98 2kwbA6 LYS 38 HG2 0.03 0.04 0.01 -0.04 1.46 1.50 2kwbA6 LYS 38 HG3 0.02 0.02 -0.00 -0.04 1.46 1.46 2kwbA6 LYS 38 HD2 0.03 -0.04 -0.40 -0.04 1.69 1.24 2kwbA6 LYS 38 HD3 0.02 0.03 -0.07 -0.04 1.68 1.63 2kwbA6 LYS 38 HE2 0.02 -0.05 0.06 -0.04 2.99 2.98 2kwbA6 LYS 38 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2kwbA6 GLU 39 H 0.04 0.26 0.07 -0.55 8.60 8.42 2kwbA6 GLU 39 HA 0.05 0.08 0.38 -0.75 4.29 4.05 2kwbA6 GLU 39 HB2 0.05 0.01 -0.09 -0.04 2.09 2.02 2kwbA6 GLU 39 HB3 0.03 0.05 0.02 -0.04 1.99 2.04 2kwbA6 GLU 39 HG2 0.03 0.04 -0.19 -0.04 2.34 2.17 2kwbA6 GLU 39 HG3 0.04 0.01 -0.00 -0.04 2.34 2.35 2kwbA6 GLY 40 H 0.02 0.47 0.49 -0.55 8.43 8.86 2kwbA6 GLY 40 HA2 0.02 0.13 0.49 -0.51 4.01 4.13 2kwbA6 GLY 40 HA3 0.02 0.01 0.37 -0.51 4.01 3.90 2kwbA6 GLU 41 H 0.02 0.33 -0.04 -0.55 8.60 8.36 2kwbA6 GLU 41 HA 0.01 0.17 0.92 -0.75 4.29 4.65 2kwbA6 GLU 41 HB2 0.01 0.03 -0.09 -0.04 2.09 2.01 2kwbA6 GLU 41 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 2kwbA6 GLU 41 HG2 0.01 0.03 -0.32 -0.04 2.34 2.02 2kwbA6 GLU 41 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2kwbA6 ILE 42 H 0.01 0.20 0.15 -0.55 8.25 8.06 2kwbA6 ILE 42 HA 0.01 0.09 0.68 -0.75 4.18 4.21 2kwbA6 ILE 42 HB 0.01 0.03 0.22 -0.04 1.89 2.12 2kwbA6 ILE 42 HG12 0.01 0.00 0.00 -0.04 1.49 1.47 2kwbA6 ILE 42 HG13 0.02 0.04 0.02 -0.04 1.21 1.25 2kwbA6 ILE 42 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 2kwbA6 ILE 42 HD13 0.02 0.01 -0.09 -0.04 0.88 0.77 2kwbA6 VAL 43 H 0.02 0.43 0.31 -0.55 8.24 8.44 2kwbA6 VAL 43 HA 0.02 0.20 0.87 -0.75 4.13 4.47 2kwbA6 VAL 43 HB 0.02 -0.01 0.08 -0.04 2.12 2.16 2kwbA6 VAL 43 HG13 0.02 0.01 0.03 -0.04 0.97 0.98 2kwbA6 VAL 43 HG23 0.02 0.03 -0.22 -0.04 0.95 0.74 2kwbA6 LEU 44 H 0.02 0.13 -0.09 -0.55 8.37 7.89 2kwbA6 LEU 44 HA 0.04 0.13 0.59 -0.75 4.35 4.35 2kwbA6 LEU 44 HB2 0.05 0.11 0.13 -0.04 1.64 1.88 2kwbA6 LEU 44 HB3 0.04 -0.21 0.19 -0.04 1.64 1.62 2kwbA6 LEU 44 HG 0.02 -0.06 0.06 -0.04 1.64 1.62 2kwbA6 LEU 44 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 2kwbA6 LEU 44 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 2kwbA6 ALA 45 H 0.02 0.04 -0.14 -0.55 8.40 7.77 2kwbA6 ALA 45 HA 0.02 0.13 0.66 -0.75 4.34 4.39 2kwbA6 ALA 45 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 2kwbA6 GLY 46 H 0.01 0.32 0.13 -0.55 8.43 8.35 2kwbA6 GLY 46 HA2 0.01 0.00 0.34 -0.51 4.01 3.86 2kwbA6 GLY 46 HA3 0.01 0.09 0.45 -0.51 4.01 4.05 2kwbA6 SER 47 H 0.02 0.16 -0.01 -0.55 8.46 8.08 2kwbA6 SER 47 HA 0.01 0.07 0.53 -0.75 4.49 4.35 2kwbA6 SER 47 HB2 0.03 -0.00 0.08 -0.04 3.95 4.02 2kwbA6 SER 47 HB3 0.03 0.06 0.02 -0.04 3.93 4.00 2kwbA6 ASN 48 H -0.00 0.09 0.12 -0.55 8.53 8.19 2kwbA6 ASN 48 HA -0.01 0.25 0.79 -0.75 4.76 5.03 2kwbA6 ASN 48 HB2 -0.01 0.02 0.01 -0.04 2.88 2.85 2kwbA6 ASN 48 HB3 -0.01 -0.06 0.13 -0.04 2.79 2.81 2kwbA6 ASN 48 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 2kwbA6 ASN 48 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 2kwbA6 PRO 49 HA -0.13 0.09 0.64 -0.51 4.44 4.52 2kwbA6 PRO 49 HB2 -0.06 -0.01 0.11 -0.04 2.28 2.28 2kwbA6 PRO 49 HB3 -0.12 0.04 0.08 -0.04 2.02 1.98 2kwbA6 PRO 49 HG2 -0.02 0.01 0.11 -0.04 2.03 2.08 2kwbA6 PRO 49 HG3 -0.03 0.07 0.04 -0.04 2.03 2.07 2kwbA6 PRO 49 HD2 -0.02 0.06 0.22 -0.04 3.68 3.89 2kwbA6 PRO 49 HD3 -0.02 0.37 0.32 -0.04 3.65 4.29 2kwbA6 SER 50 H -0.09 0.27 0.24 -0.55 8.46 8.33 2kwbA6 SER 50 HA -0.04 0.12 0.88 -0.75 4.49 4.70 2kwbA6 SER 50 HB2 -0.04 0.18 0.04 -0.04 3.95 4.09 2kwbA6 SER 50 HB3 -0.03 -0.22 0.07 -0.04 3.93 3.70 2kwbA6 ALA 51 H -0.03 0.04 0.15 -0.55 8.40 8.02 2kwbA6 ALA 51 HA -0.02 0.28 0.91 -0.75 4.34 4.75 2kwbA6 ALA 51 HB3 -0.01 -0.02 0.22 -0.04 1.41 1.56 2kwbA6 GLU 52 H -0.02 0.11 0.19 -0.55 8.60 8.34 2kwbA6 GLU 52 HA -0.03 0.14 0.45 -0.75 4.29 4.10 2kwbA6 GLU 52 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 2kwbA6 GLU 52 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 2kwbA6 GLU 52 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 2kwbA6 GLU 52 HG3 -0.01 -0.01 0.14 -0.04 2.34 2.42 2kwbA6 GLU 53 H -0.02 -0.06 -0.16 -0.55 8.60 7.82 2kwbA6 GLU 53 HA -0.02 0.08 0.46 -0.75 4.29 4.06 2kwbA6 GLU 53 HB2 -0.02 -0.05 0.12 -0.04 2.09 2.11 2kwbA6 GLU 53 HB3 -0.02 0.03 -0.00 -0.04 1.99 1.96 2kwbA6 GLU 53 HG2 -0.02 -0.09 0.03 -0.04 2.34 2.22 2kwbA6 GLU 53 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 2kwbA6 GLY 54 H -0.02 0.32 0.14 -0.55 8.43 8.32 2kwbA6 GLY 54 HA2 -0.02 0.08 0.68 -0.51 4.01 4.25 2kwbA6 GLY 54 HA3 -0.03 0.11 0.28 -0.51 4.01 3.87 2kwbA6 ALA 55 H -0.01 0.18 -0.02 -0.55 8.40 7.99 2kwbA6 ALA 55 HA -0.01 0.22 0.66 -0.75 4.34 4.44 2kwbA6 ALA 55 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 2kwbA6 GLU 56 H -0.01 0.10 -0.54 -0.55 8.60 7.60 2kwbA6 GLU 56 HA -0.01 0.03 0.30 -0.75 4.29 3.85 2kwbA6 GLU 56 HB2 -0.01 0.00 -0.08 -0.04 2.09 1.96 2kwbA6 GLU 56 HB3 -0.01 0.19 0.25 -0.04 1.99 2.38 2kwbA6 GLU 56 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.32 2kwbA6 GLU 56 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2kwbA6 ASP 57 H -0.00 0.17 0.05 -0.55 8.40 8.07 2kwbA6 ASP 57 HA -0.00 0.15 0.55 -0.75 4.63 4.58 2kwbA6 ASP 57 HB2 0.00 -0.09 0.10 -0.04 2.71 2.68 2kwbA6 ASP 57 HB3 -0.00 0.22 -0.18 -0.04 2.70 2.69 2kwbA6 ASP 58 H 0.01 0.20 0.11 -0.55 8.40 8.17 2kwbA6 ASP 58 HA 0.01 0.02 0.33 -0.75 4.63 4.25 2kwbA6 ASP 58 HB2 0.01 0.17 -0.17 -0.04 2.71 2.68 2kwbA6 ASP 58 HB3 0.03 0.02 0.22 -0.04 2.70 2.93 2kwbA6 GLY 59 H 0.01 0.02 -0.77 -0.55 8.43 7.15 2kwbA6 GLY 59 HA2 0.02 0.21 0.74 -0.51 4.01 4.47 2kwbA6 GLY 59 HA3 0.01 0.08 0.22 -0.51 4.01 3.81 2kwbA6 SER 60 H 0.02 0.17 -0.44 -0.55 8.46 7.65 2kwbA6 SER 60 HA 0.01 0.13 0.41 -0.75 4.49 4.29 2kwbA6 SER 60 HB2 0.02 0.03 -0.09 -0.04 3.95 3.87 2kwbA6 SER 60 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 2kwbA6 ASP 61 H 0.02 0.10 -0.29 -0.55 8.40 7.67 2kwbA6 ASP 61 HA 0.02 0.08 0.32 -0.75 4.63 4.29 2kwbA6 ASP 61 HB2 0.01 0.07 -0.15 -0.04 2.71 2.61 2kwbA6 ASP 61 HB3 0.02 0.19 0.29 -0.04 2.70 3.16 2kwbA6 GLU 62 H 0.03 0.71 0.15 -0.55 8.60 8.94 2kwbA6 GLU 62 HA 0.05 0.07 0.30 -0.75 4.29 3.96 2kwbA6 GLU 62 HB2 0.04 0.02 0.15 -0.04 2.09 2.27 2kwbA6 GLU 62 HB3 0.03 0.03 -0.02 -0.04 1.99 1.99 2kwbA6 GLU 62 HG2 0.03 -0.17 -0.78 -0.04 2.34 1.38 2kwbA6 GLU 62 HG3 0.04 0.07 -0.17 -0.04 2.34 2.23 2kwbA6 HIS 63 H 0.08 0.04 -0.50 -0.55 8.41 7.49 2kwbA6 HIS 63 HA 0.01 0.01 0.25 -0.75 4.63 4.15 2kwbA6 HIS 63 HB2 0.01 -0.07 -0.19 -0.04 3.26 2.97 2kwbA6 HIS 63 HB3 0.01 0.20 0.06 -0.04 3.20 3.42 2kwbA6 HIS 63 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 2kwbA6 HIS 63 HE1 0.01 -0.01 0.03 -0.04 7.75 7.74 2kwbA6 VAL 64 H 0.04 0.45 -0.51 -0.55 8.24 7.68 2kwbA6 VAL 64 HA 0.01 0.01 0.52 -0.75 4.13 3.92 2kwbA6 VAL 64 HB 0.01 0.01 0.01 -0.04 2.12 2.11 2kwbA6 VAL 64 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.67 2kwbA6 VAL 64 HG23 0.04 0.01 -0.04 -0.04 0.95 0.91 2kwbA6 GLU 65 H -0.02 0.47 0.27 -0.55 8.60 8.78 2kwbA6 GLU 65 HA -0.05 0.16 0.57 -0.75 4.29 4.21 2kwbA6 GLU 65 HB2 -0.01 -0.09 0.29 -0.04 2.09 2.24 2kwbA6 GLU 65 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 2kwbA6 GLU 65 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 2kwbA6 GLU 65 HG3 -0.05 0.05 0.03 -0.04 2.34 2.33 2kwbA6 ARG 66 H -0.02 0.69 -0.01 -0.55 8.46 8.57 2kwbA6 ARG 66 HA -0.04 0.10 0.77 -0.75 4.34 4.41 2kwbA6 ARG 66 HB2 -0.00 -0.04 0.03 -0.04 1.90 1.85 2kwbA6 ARG 66 HB3 -0.00 0.04 0.18 -0.04 1.80 1.97 2kwbA6 ARG 66 HG2 -0.02 -0.01 -0.22 -0.04 1.67 1.38 2kwbA6 ARG 66 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.61 2kwbA6 ARG 66 HD2 0.03 0.01 -0.02 -0.04 3.22 3.21 2kwbA6 ARG 66 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 2kwbA6 GLY 67 H -0.13 0.66 0.35 -0.55 8.43 8.76 2kwbA6 GLY 67 HA2 -0.11 0.05 0.33 -0.51 4.01 3.78 2kwbA6 GLY 67 HA3 -0.07 0.01 0.38 -0.51 4.01 3.82 2kwbA6 ILE 68 H -0.19 0.13 0.14 -0.55 8.25 7.77 2kwbA6 ILE 68 HA -0.11 0.38 1.18 -0.75 4.18 4.87 2kwbA6 ILE 68 HB -0.09 -0.10 0.01 -0.04 1.89 1.66 2kwbA6 ILE 68 HG12 -0.33 0.06 0.05 -0.04 1.49 1.23 2kwbA6 ILE 68 HG13 -0.25 -0.38 -0.12 -0.04 1.21 0.42 2kwbA6 ILE 68 HG23 -0.08 0.03 -0.18 -0.04 0.93 0.66 2kwbA6 ILE 68 HD13 -0.20 0.04 -0.13 -0.04 0.88 0.55 2kwbA6 ASP 69 H -0.04 0.71 0.35 -0.55 8.40 8.87 2kwbA6 ASP 69 HA 0.01 0.10 0.33 -0.75 4.63 4.32 2kwbA6 ASP 69 HB2 0.04 0.11 0.20 -0.04 2.71 3.01 2kwbA6 ASP 69 HB3 0.02 -0.20 0.24 -0.04 2.70 2.72 2kwbA6 ILE 70 H -0.14 0.02 -0.13 -0.55 8.25 7.45 2kwbA6 ILE 70 HA -0.47 0.11 0.27 -0.75 4.18 3.34 2kwbA6 ILE 70 HB -0.34 -0.05 0.02 -0.04 1.89 1.47 2kwbA6 ILE 70 HG12 -0.92 0.09 -0.02 -0.04 1.49 0.60 2kwbA6 ILE 70 HG13 -0.24 -0.15 0.08 -0.04 1.21 0.87 2kwbA6 ILE 70 HG23 -0.69 0.02 -0.19 -0.04 0.93 0.03 2kwbA6 ILE 70 HD13 -0.17 0.03 -0.13 -0.04 0.88 0.57 2kwbA6 VAL 71 H -0.27 0.09 -0.17 -0.55 8.24 7.34 2kwbA6 VAL 71 HA -0.15 0.07 0.24 -0.75 4.13 3.53 2kwbA6 VAL 71 HB -0.52 0.08 -0.01 -0.04 2.12 1.63 2kwbA6 VAL 71 HG13 -0.97 -0.01 -0.06 -0.04 0.97 -0.11 2kwbA6 VAL 71 HG23 -0.41 0.06 0.00 -0.04 0.95 0.55 2kwbA6 LEU 72 H -0.09 0.47 -0.19 -0.55 8.37 8.01 2kwbA6 LEU 72 HA -0.01 0.07 0.45 -0.75 4.35 4.11 2kwbA6 LEU 72 HB2 -0.01 0.05 0.00 -0.04 1.64 1.64 2kwbA6 LEU 72 HB3 -0.00 0.01 -0.07 -0.04 1.64 1.54 2kwbA6 LEU 72 HG -0.08 0.03 -0.14 -0.04 1.64 1.41 2kwbA6 LEU 72 HD13 -0.04 -0.01 -0.30 -0.04 0.93 0.55 2kwbA6 LEU 72 HD23 -0.02 0.01 -0.22 -0.04 0.89 0.62 2kwbA6 ASN 73 H 0.06 0.58 -0.04 -0.55 8.53 8.59 2kwbA6 ASN 73 HA 0.07 0.06 0.39 -0.75 4.76 4.53 2kwbA6 ASN 73 HB2 0.16 -0.03 0.10 -0.04 2.88 3.06 2kwbA6 ASN 73 HB3 0.36 0.01 0.11 -0.04 2.79 3.22 2kwbA6 ASN 73 HD21 0.28 -0.04 -0.05 -0.04 7.03 7.18 2kwbA6 ASN 73 HD22 -0.05 0.01 -0.03 -0.04 7.74 7.63 2kwbA6 HIS 74 H 0.18 0.55 -0.10 -0.55 8.41 8.50 2kwbA6 HIS 74 HA 0.10 0.10 0.49 -0.75 4.63 4.57 2kwbA6 HIS 74 HB2 0.15 -0.06 0.02 -0.04 3.26 3.33 2kwbA6 HIS 74 HB3 0.00 -0.01 -0.08 -0.04 3.20 3.07 2kwbA6 HIS 74 HD2 0.16 0.03 -0.04 -0.04 6.97 7.07 2kwbA6 HIS 74 HE1 0.10 -0.06 -0.04 -0.04 7.75 7.72 2kwbA6 LYS 75 H 0.05 0.11 -0.79 -0.55 8.42 7.24 2kwbA6 LYS 75 HA 0.02 0.09 0.34 -0.75 4.32 4.01 2kwbA6 LYS 75 HB2 -0.02 0.09 -0.19 -0.04 1.87 1.71 2kwbA6 LYS 75 HB3 -0.07 0.03 0.16 -0.04 1.79 1.86 2kwbA6 LYS 75 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 2kwbA6 LYS 75 HG3 0.00 -0.11 0.02 -0.04 1.46 1.33 2kwbA6 LYS 75 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.57 2kwbA6 LYS 75 HD3 0.02 0.07 0.03 -0.04 1.68 1.75 2kwbA6 LYS 75 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 2kwbA6 LYS 75 HE3 0.01 -0.04 0.02 -0.04 2.99 2.93 2kwbA6 LEU 76 H 0.07 0.60 0.13 -0.55 8.37 8.62 2kwbA6 LEU 76 HA 0.13 0.16 0.81 -0.75 4.35 4.70 2kwbA6 LEU 76 HB2 0.09 -0.09 -0.00 -0.04 1.64 1.59 2kwbA6 LEU 76 HB3 0.33 -0.05 -0.20 -0.04 1.64 1.68 2kwbA6 LEU 76 HG 0.23 0.04 -0.50 -0.04 1.64 1.37 2kwbA6 LEU 76 HD13 -0.00 -0.03 -0.20 -0.04 0.93 0.65 2kwbA6 LEU 76 HD23 0.25 0.01 -0.38 -0.04 0.89 0.73 2kwbA6 VAL 77 H 0.14 0.57 0.21 -0.55 8.24 8.60 2kwbA6 VAL 77 HA 0.11 0.13 0.71 -0.75 4.13 4.33 2kwbA6 VAL 77 HB 0.05 -0.00 0.01 -0.04 2.12 2.14 2kwbA6 VAL 77 HG13 0.04 0.06 -0.05 -0.04 0.97 0.98 2kwbA6 VAL 77 HG23 0.02 0.04 -0.04 -0.04 0.95 0.93 2kwbA6 GLU 78 H -0.03 0.13 0.16 -0.55 8.60 8.32 2kwbA6 GLU 78 HA -1.00 0.06 0.44 -0.75 4.29 3.04 2kwbA6 GLU 78 HB2 -0.19 0.02 0.08 -0.04 2.09 1.96 2kwbA6 GLU 78 HB3 -0.10 -0.01 0.14 -0.04 1.99 1.98 2kwbA6 GLU 78 HG2 -0.18 0.01 -0.24 -0.04 2.34 1.89 2kwbA6 GLU 78 HG3 -0.47 -0.02 -0.02 -0.04 2.34 1.78 2kwbA6 MET 79 H -0.29 0.50 0.34 -0.55 8.47 8.47 2kwbA6 MET 79 HA 0.08 0.14 0.78 -0.75 4.52 4.77 2kwbA6 MET 79 HB2 0.07 0.09 0.07 -0.04 2.15 2.33 2kwbA6 MET 79 HB3 0.02 -0.14 0.13 -0.04 2.03 2.00 2kwbA6 MET 79 HG2 0.01 0.10 -0.12 -0.04 2.63 2.58 2kwbA6 MET 79 HG3 -0.00 0.08 -0.29 -0.04 2.56 2.30 2kwbA6 MET 79 HE3 0.06 -0.02 -0.16 -0.04 2.10 1.93 2kwbA6 ASN 80 H 0.21 0.18 0.24 -0.55 8.53 8.63 2kwbA6 ASN 80 HA 0.44 0.26 0.88 -0.75 4.76 5.59 2kwbA6 ASN 80 HB2 0.16 0.17 -0.07 -0.04 2.88 3.10 2kwbA6 ASN 80 HB3 0.43 -0.03 0.05 -0.04 2.79 3.20 2kwbA6 ASN 80 HD21 0.13 0.17 0.14 -0.04 7.03 7.42 2kwbA6 ASN 80 HD22 0.13 0.13 0.13 -0.04 7.74 8.09 2kwbA6 CYS 81 H 0.32 0.37 0.18 -0.55 8.50 8.83 2kwbA6 CYS 81 HA -0.02 -0.03 0.24 -0.75 4.58 4.01 2kwbA6 CYS 81 HB2 0.17 0.07 0.10 -0.04 2.97 3.27 2kwbA6 CYS 81 HB3 0.15 0.02 0.04 -0.04 2.97 3.14 2kwbA6 TYR 82 H 0.33 0.09 -0.41 -0.55 8.29 7.75 2kwbA6 TYR 82 HA 0.01 0.08 0.36 -0.75 4.56 4.26 2kwbA6 TYR 82 HB2 0.00 0.06 0.07 -0.04 3.06 3.15 2kwbA6 TYR 82 HB3 0.02 0.01 0.08 -0.04 2.98 3.05 2kwbA6 TYR 82 HD2 0.01 -0.06 -0.08 -0.04 7.15 6.98 2kwbA6 TYR 82 HE2 -0.00 -0.02 0.03 -0.04 6.85 6.82 2kwbA6 GLU 83 H -0.85 0.26 -0.09 -0.55 8.60 7.37 2kwbA6 GLU 83 HA -0.36 0.22 0.91 -0.75 4.29 4.31 2kwbA6 GLU 83 HB2 -1.02 0.02 0.05 -0.04 2.09 1.10 2kwbA6 GLU 83 HB3 -0.69 -0.03 0.13 -0.04 1.99 1.37 2kwbA6 GLU 83 HG2 -0.23 -0.04 -0.17 -0.04 2.34 1.87 2kwbA6 GLU 83 HG3 -0.23 0.03 0.07 -0.04 2.34 2.16 2kwbA6 ASP 84 H -0.26 0.48 0.12 -0.55 8.40 8.19 2kwbA6 ASP 84 HA -0.18 0.08 0.25 -0.75 4.63 4.03 2kwbA6 ASP 84 HB2 -0.16 0.03 -0.07 -0.04 2.71 2.47 2kwbA6 ASP 84 HB3 -0.30 -0.03 -0.33 -0.04 2.70 1.99 2kwbA6 ALA 85 H -0.12 0.49 -0.44 -0.55 8.40 7.78 2kwbA6 ALA 85 HA 0.03 -0.00 0.29 -0.75 4.34 3.90 2kwbA6 ALA 85 HB3 -0.08 0.06 0.08 -0.04 1.41 1.42 2kwbA6 SER 86 H -0.24 0.26 -0.06 -0.55 8.46 7.87 2kwbA6 SER 86 HA -0.36 0.07 0.49 -0.75 4.49 3.94 2kwbA6 SER 86 HB2 -0.18 0.02 0.10 -0.04 3.95 3.84 2kwbA6 SER 86 HB3 -0.20 0.07 0.04 -0.04 3.93 3.80 2kwbA6 MET 87 H -0.34 0.14 -0.60 -0.55 8.47 7.12 2kwbA6 MET 87 HA -0.56 0.10 0.48 -0.75 4.52 3.79 2kwbA6 MET 87 HB2 -0.23 -0.00 0.20 -0.04 2.15 2.08 2kwbA6 MET 87 HB3 -0.38 0.01 -0.01 -0.04 2.03 1.62 2kwbA6 MET 87 HG2 -0.22 0.12 0.02 -0.04 2.63 2.51 2kwbA6 MET 87 HG3 -0.14 -0.02 -0.08 -0.04 2.56 2.28 2kwbA6 MET 87 HE3 -0.10 0.01 -0.03 -0.04 2.10 1.94 2kwbA6 PHE 88 H -0.22 0.67 0.12 -0.55 8.34 8.36 2kwbA6 PHE 88 HA -0.02 0.01 0.42 -0.75 4.62 4.28 2kwbA6 PHE 88 HB2 -0.05 -0.02 0.03 -0.04 3.15 3.06 2kwbA6 PHE 88 HB3 -0.27 -0.01 0.05 -0.04 3.06 2.79 2kwbA6 PHE 88 HD2 -0.26 -0.05 -0.30 -0.04 7.28 6.63 2kwbA6 PHE 88 HE2 -0.13 -0.06 -0.07 -0.04 7.38 7.07 2kwbA6 PHE 88 HZ -0.07 -0.01 -0.02 -0.04 7.32 7.18 2kwbA6 LYS 89 H -1.07 0.42 -0.34 -0.55 8.42 6.88 2kwbA6 LYS 89 HA -0.23 0.01 0.44 -0.75 4.32 3.79 2kwbA6 LYS 89 HB2 -0.67 0.11 0.13 -0.04 1.87 1.39 2kwbA6 LYS 89 HB3 -0.42 0.06 0.13 -0.04 1.79 1.52 2kwbA6 LYS 89 HG2 -0.15 -0.01 -0.19 -0.04 1.46 1.07 2kwbA6 LYS 89 HG3 -0.16 -0.03 0.02 -0.04 1.46 1.25 2kwbA6 LYS 89 HD2 -0.20 -0.00 -0.03 -0.04 1.69 1.42 2kwbA6 LYS 89 HD3 -0.19 0.01 -0.00 -0.04 1.68 1.45 2kwbA6 LYS 89 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.83 2kwbA6 LYS 89 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.84 2kwbA6 ALA 90 H -0.36 0.49 -0.21 -0.55 8.40 7.77 2kwbA6 ALA 90 HA -0.07 0.01 0.53 -0.75 4.34 4.05 2kwbA6 ALA 90 HB3 -0.23 0.04 0.17 -0.04 1.41 1.34 2kwbA6 TYR 91 H -0.31 0.61 -0.07 -0.55 8.29 7.97 2kwbA6 TYR 91 HA 0.10 0.05 0.46 -0.75 4.56 4.42 2kwbA6 TYR 91 HB2 -0.01 0.03 0.16 -0.04 3.06 3.20 2kwbA6 TYR 91 HB3 -0.20 -0.08 0.05 -0.04 2.98 2.71 2kwbA6 TYR 91 HD2 -0.18 -0.08 -0.09 -0.04 7.15 6.76 2kwbA6 TYR 91 HE2 -0.14 0.01 -0.07 -0.04 6.85 6.61 2kwbA6 ILE 92 H 0.20 0.74 -0.10 -0.55 8.25 8.53 2kwbA6 ILE 92 HA 0.38 -0.04 0.49 -0.75 4.18 4.26 2kwbA6 ILE 92 HB 0.16 0.16 0.15 -0.04 1.89 2.32 2kwbA6 ILE 92 HG12 0.28 0.24 0.09 -0.04 1.49 2.06 2kwbA6 ILE 92 HG13 0.24 -0.04 -0.02 -0.04 1.21 1.36 2kwbA6 ILE 92 HG23 0.23 -0.02 -0.07 -0.04 0.93 1.03 2kwbA6 ILE 92 HD13 0.23 -0.03 -0.01 -0.04 0.88 1.03 2kwbA6 LYS 93 H 0.14 0.40 -0.32 -0.55 8.42 8.09 2kwbA6 LYS 93 HA 0.11 -0.00 0.43 -0.75 4.32 4.11 2kwbA6 LYS 93 HB2 0.05 0.09 0.18 -0.04 1.87 2.15 2kwbA6 LYS 93 HB3 0.09 0.19 0.24 -0.04 1.79 2.27 2kwbA6 LYS 93 HG2 0.03 -0.00 0.02 -0.04 1.46 1.47 2kwbA6 LYS 93 HG3 0.07 -0.02 -0.15 -0.04 1.46 1.32 2kwbA6 LYS 93 HD2 0.06 -0.05 0.06 -0.04 1.69 1.72 2kwbA6 LYS 93 HD3 0.03 0.01 0.03 -0.04 1.68 1.72 2kwbA6 LYS 93 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2kwbA6 LYS 93 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2kwbA6 LYS 94 H 0.24 0.57 -0.02 -0.55 8.42 8.66 2kwbA6 LYS 94 HA 0.14 0.02 0.44 -0.75 4.32 4.16 2kwbA6 LYS 94 HB2 0.29 0.03 0.13 -0.04 1.87 2.28 2kwbA6 LYS 94 HB3 0.57 0.07 0.16 -0.04 1.79 2.56 2kwbA6 LYS 94 HG2 0.35 0.01 -0.02 -0.04 1.46 1.76 2kwbA6 LYS 94 HG3 0.04 -0.03 -0.18 -0.04 1.46 1.25 2kwbA6 LYS 94 HD2 0.09 -0.04 0.07 -0.04 1.69 1.77 2kwbA6 LYS 94 HD3 0.15 0.01 0.03 -0.04 1.68 1.83 2kwbA6 LYS 94 HE2 0.09 0.03 0.01 -0.04 2.99 3.08 2kwbA6 LYS 94 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2kwbA6 PHE 95 H 0.48 0.65 -0.17 -0.55 8.34 8.75 2kwbA6 PHE 95 HA 0.01 -0.00 0.37 -0.75 4.62 4.24 2kwbA6 PHE 95 HB2 0.34 0.02 0.10 -0.04 3.15 3.57 2kwbA6 PHE 95 HB3 0.24 0.03 0.25 -0.04 3.06 3.54 2kwbA6 PHE 95 HD2 0.11 0.02 -0.02 -0.04 7.28 7.36 2kwbA6 PHE 95 HE2 0.02 -0.03 -0.18 -0.04 7.38 7.15 2kwbA6 PHE 95 HZ -0.08 -0.07 -0.09 -0.04 7.32 7.04 2kwbA6 MET 96 H 0.31 0.77 0.02 -0.55 8.47 9.03 2kwbA6 MET 96 HA -0.14 -0.05 0.33 -0.75 4.52 3.91 2kwbA6 MET 96 HB2 0.12 0.15 0.18 -0.04 2.15 2.56 2kwbA6 MET 96 HB3 0.06 -0.05 0.01 -0.04 2.03 2.00 2kwbA6 MET 96 HG2 0.19 -0.08 0.02 -0.04 2.63 2.72 2kwbA6 MET 96 HG3 0.35 0.11 0.11 -0.04 2.56 3.08 2kwbA6 MET 96 HE3 0.18 -0.02 -0.06 -0.04 2.10 2.17 2kwbA6 LYS 97 H 0.06 0.50 -0.17 -0.55 8.42 8.25 2kwbA6 LYS 97 HA 0.01 -0.02 0.37 -0.75 4.32 3.93 2kwbA6 LYS 97 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 2kwbA6 LYS 97 HB3 0.04 0.12 0.14 -0.04 1.79 2.05 2kwbA6 LYS 97 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 2kwbA6 LYS 97 HG3 -0.01 0.00 -0.16 -0.04 1.46 1.26 2kwbA6 LYS 97 HD2 -0.01 -0.06 0.13 -0.04 1.69 1.71 2kwbA6 LYS 97 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 2kwbA6 LYS 97 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 2kwbA6 LYS 97 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 2kwbA6 ASN 98 H -0.02 0.55 -0.18 -0.55 8.53 8.34 2kwbA6 ASN 98 HA -0.01 0.00 0.46 -0.75 4.76 4.46 2kwbA6 ASN 98 HB2 -0.01 0.07 0.17 -0.04 2.88 3.07 2kwbA6 ASN 98 HB3 -0.08 0.06 0.21 -0.04 2.79 2.94 2kwbA6 ASN 98 HD21 -0.06 0.02 0.02 -0.04 7.03 6.97 2kwbA6 ASN 98 HD22 0.00 -0.01 0.03 -0.04 7.74 7.73 2kwbA6 VAL 99 H -0.19 0.74 0.05 -0.55 8.24 8.28 2kwbA6 VAL 99 HA -0.03 0.06 0.43 -0.75 4.13 3.84 2kwbA6 VAL 99 HB -0.02 -0.07 0.04 -0.04 2.12 2.02 2kwbA6 VAL 99 HG13 -0.59 0.06 0.00 -0.04 0.97 0.40 2kwbA6 VAL 99 HG23 -0.33 0.05 0.01 -0.04 0.95 0.64 2kwbA6 ILE 100 H -0.00 0.64 -0.05 -0.55 8.25 8.28 2kwbA6 ILE 100 HA 0.15 -0.02 0.45 -0.75 4.18 4.01 2kwbA6 ILE 100 HB 0.10 0.02 0.11 -0.04 1.89 2.08 2kwbA6 ILE 100 HG12 0.06 0.00 -0.02 -0.04 1.49 1.50 2kwbA6 ILE 100 HG13 0.05 -0.01 -0.08 -0.04 1.21 1.12 2kwbA6 ILE 100 HG23 0.01 0.06 0.03 -0.04 0.93 0.99 2kwbA6 ILE 100 HD13 0.21 -0.03 0.05 -0.04 0.88 1.07 2kwbA6 ASP 101 H -0.04 0.45 -0.24 -0.55 8.40 8.03 2kwbA6 ASP 101 HA -0.08 0.00 0.43 -0.75 4.63 4.23 2kwbA6 ASP 101 HB2 -0.11 0.13 0.21 -0.04 2.71 2.89 2kwbA6 ASP 101 HB3 -0.23 0.14 0.26 -0.04 2.70 2.83 2kwbA6 HIS 102 H -0.11 0.58 -0.03 -0.55 8.41 8.31 2kwbA6 HIS 102 HA -0.05 0.03 0.38 -0.75 4.63 4.23 2kwbA6 HIS 102 HB2 -0.09 0.11 0.16 -0.04 3.26 3.40 2kwbA6 HIS 102 HB3 -0.07 -0.04 0.05 -0.04 3.20 3.10 2kwbA6 HIS 102 HD2 -0.04 -0.02 0.02 -0.04 6.97 6.88 2kwbA6 HIS 102 HE1 -0.05 -0.03 0.04 -0.04 7.75 7.67 2kwbA6 MET 103 H -0.05 0.55 -0.27 -0.55 8.47 8.15 2kwbA6 MET 103 HA -0.17 0.01 0.50 -0.75 4.52 4.11 2kwbA6 MET 103 HB2 -0.43 0.19 0.16 -0.04 2.15 2.03 2kwbA6 MET 103 HB3 -0.15 0.09 0.18 -0.04 2.03 2.11 2kwbA6 MET 103 HG2 -0.90 -0.04 -0.01 -0.04 2.63 1.63 2kwbA6 MET 103 HG3 -0.25 -0.11 -0.08 -0.04 2.56 2.08 2kwbA6 MET 103 HE3 -0.35 -0.02 -0.02 -0.04 2.10 1.67 2kwbA6 GLU 104 H -0.05 0.73 -0.11 -0.55 8.60 8.63 2kwbA6 GLU 104 HA -0.04 -0.29 0.70 -0.75 4.29 3.91 2kwbA6 GLU 104 HB2 -0.02 -0.01 0.19 -0.04 2.09 2.20 2kwbA6 GLU 104 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.00 2kwbA6 GLU 104 HG2 -0.04 0.25 0.29 -0.04 2.34 2.80 2kwbA6 GLU 104 HG3 -0.05 0.03 -0.11 -0.04 2.34 2.18 2kwbA6 LYS 105 H -0.05 0.27 -0.47 -0.55 8.42 7.62 2kwbA6 LYS 105 HA -0.03 0.10 0.75 -0.75 4.32 4.38 2kwbA6 LYS 105 HB2 0.00 0.12 0.15 -0.04 1.87 2.10 2kwbA6 LYS 105 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.76 2kwbA6 LYS 105 HG2 -0.11 0.35 -0.11 -0.04 1.46 1.55 2kwbA6 LYS 105 HG3 -0.09 -0.08 -0.05 -0.04 1.46 1.20 2kwbA6 LYS 105 HD2 -0.05 -0.05 0.00 -0.04 1.69 1.56 2kwbA6 LYS 105 HD3 -0.05 0.03 -0.16 -0.04 1.68 1.46 2kwbA6 LYS 105 HE2 -0.10 0.06 -0.06 -0.04 2.99 2.85 2kwbA6 LYS 105 HE3 -0.10 -0.05 -0.05 -0.04 2.99 2.75 2kwbA6 ASN 106 H -0.04 0.24 -0.11 -0.55 8.53 8.08 2kwbA6 ASN 106 HA -0.02 0.19 0.87 -0.75 4.76 5.05 2kwbA6 ASN 106 HB2 -0.03 -0.04 0.06 -0.04 2.88 2.82 2kwbA6 ASN 106 HB3 -0.03 0.00 0.03 -0.04 2.79 2.76 2kwbA6 ASN 106 HD21 -0.11 -0.05 0.07 -0.04 7.03 6.90 2kwbA6 ASN 106 HD22 -0.06 -0.01 -0.17 -0.04 7.74 7.45 2kwbA6 ASN 107 H -0.05 0.45 0.20 -0.55 8.53 8.57 2kwbA6 ASN 107 HA -0.03 0.20 0.93 -0.75 4.76 5.10 2kwbA6 ASN 107 HB2 -0.06 0.06 0.17 -0.04 2.88 3.01 2kwbA6 ASN 107 HB3 -0.03 -0.11 0.06 -0.04 2.79 2.66 2kwbA6 ASN 107 HD21 -0.10 -0.06 0.00 -0.04 7.03 6.83 2kwbA6 ASN 107 HD22 -0.09 0.02 0.00 -0.04 7.74 7.63 2kwbA6 ARG 108 H -0.04 0.17 0.19 -0.55 8.46 8.23 2kwbA6 ARG 108 HA -0.02 0.14 0.51 -0.75 4.34 4.21 2kwbA6 ARG 108 HB2 -0.02 0.04 -0.56 -0.04 1.90 1.33 2kwbA6 ARG 108 HB3 -0.01 0.06 -0.04 -0.04 1.80 1.77 2kwbA6 ARG 108 HG2 -0.02 0.12 0.12 -0.04 1.67 1.85 2kwbA6 ARG 108 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 2kwbA6 ARG 108 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.04 2kwbA6 ARG 108 HD3 -0.01 -0.09 -0.05 -0.04 3.22 3.03 2kwbA6 ASP 109 H -0.01 0.46 -0.41 -0.55 8.40 7.89 2kwbA6 ASP 109 HA -0.00 0.14 0.48 -0.75 4.63 4.49 2kwbA6 ASP 109 HB2 -0.00 -0.00 0.10 -0.04 2.71 2.76 2kwbA6 ASP 109 HB3 -0.00 -0.12 0.08 -0.04 2.70 2.62 2kwbA6 LYS 110 H 0.00 0.23 0.20 -0.55 8.42 8.30 2kwbA6 LYS 110 HA 0.02 0.07 0.30 -0.75 4.32 3.95 2kwbA6 LYS 110 HB2 0.01 0.03 0.04 -0.04 1.87 1.92 2kwbA6 LYS 110 HB3 0.01 0.09 0.14 -0.04 1.79 1.99 2kwbA6 LYS 110 HG2 0.01 -0.02 0.14 -0.04 1.46 1.54 2kwbA6 LYS 110 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 2kwbA6 LYS 110 HD2 0.01 0.04 0.04 -0.04 1.69 1.73 2kwbA6 LYS 110 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 2kwbA6 LYS 110 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 2kwbA6 LYS 110 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2kwbA6 ALA 111 H 0.01 0.11 -0.17 -0.55 8.40 7.80 2kwbA6 ALA 111 HA 0.01 0.08 0.30 -0.75 4.34 3.98 2kwbA6 ALA 111 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2kwbA6 ASP 112 H 0.01 0.23 -0.53 -0.55 8.40 7.56 2kwbA6 ASP 112 HA 0.02 0.18 0.79 -0.75 4.63 4.86 2kwbA6 ASP 112 HB2 -0.00 0.01 0.02 -0.04 2.71 2.70 2kwbA6 ASP 112 HB3 -0.00 0.03 0.10 -0.04 2.70 2.78 2kwbA6 VAL 113 H 0.02 0.50 0.07 -0.55 8.24 8.28 2kwbA6 VAL 113 HA 0.11 0.01 0.25 -0.75 4.13 3.75 2kwbA6 VAL 113 HB 0.07 0.01 0.00 -0.04 2.12 2.17 2kwbA6 VAL 113 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.80 2kwbA6 VAL 113 HG23 0.02 0.09 -0.20 -0.04 0.95 0.82 2kwbA6 ASP 114 H 0.04 0.53 -0.26 -0.55 8.40 8.17 2kwbA6 ASP 114 HA 0.04 0.04 0.47 -0.75 4.63 4.43 2kwbA6 ASP 114 HB2 0.03 -0.04 0.08 -0.04 2.71 2.74 2kwbA6 ASP 114 HB3 0.03 0.08 0.00 -0.04 2.70 2.77 2kwbA6 ALA 115 H 0.06 0.32 -0.28 -0.55 8.40 7.96 2kwbA6 ALA 115 HA 0.03 0.06 0.49 -0.75 4.34 4.16 2kwbA6 ALA 115 HB3 0.05 0.05 0.13 -0.04 1.41 1.60 2kwbA6 PHE 116 H 0.18 0.52 -0.01 -0.55 8.34 8.48 2kwbA6 PHE 116 HA -0.01 0.05 0.48 -0.75 4.62 4.39 2kwbA6 PHE 116 HB2 -0.02 0.04 0.06 -0.04 3.15 3.19 2kwbA6 PHE 116 HB3 -0.01 0.03 0.12 -0.04 3.06 3.15 2kwbA6 PHE 116 HD2 -0.03 0.03 -0.03 -0.04 7.28 7.22 2kwbA6 PHE 116 HE2 -0.07 -0.00 -0.13 -0.04 7.38 7.14 2kwbA6 PHE 116 HZ -0.11 -0.01 -0.08 -0.04 7.32 7.08 2kwbA6 LYS 117 H 0.13 0.65 -0.12 -0.55 8.42 8.52 2kwbA6 LYS 117 HA -0.22 -0.01 0.37 -0.75 4.32 3.71 2kwbA6 LYS 117 HB2 0.08 0.15 0.16 -0.04 1.87 2.22 2kwbA6 LYS 117 HB3 0.02 0.06 0.06 -0.04 1.79 1.89 2kwbA6 LYS 117 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.39 2kwbA6 LYS 117 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 2kwbA6 LYS 117 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 2kwbA6 LYS 117 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.63 2kwbA6 LYS 117 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 2kwbA6 LYS 117 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 2kwbA6 LYS 118 H -0.01 0.30 -0.57 -0.55 8.42 7.59 2kwbA6 LYS 118 HA -0.00 0.01 0.54 -0.75 4.32 4.12 2kwbA6 LYS 118 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 2kwbA6 LYS 118 HB3 0.01 0.17 0.24 -0.04 1.79 2.17 2kwbA6 LYS 118 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 2kwbA6 LYS 118 HG3 0.01 -0.02 -0.21 -0.04 1.46 1.19 2kwbA6 LYS 118 HD2 0.01 -0.07 0.10 -0.04 1.69 1.69 2kwbA6 LYS 118 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2kwbA6 LYS 118 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2kwbA6 LYS 118 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2kwbA6 LYS 119 H -0.05 0.62 -0.01 -0.55 8.42 8.43 2kwbA6 LYS 119 HA 0.01 0.02 0.43 -0.75 4.32 4.02 2kwbA6 LYS 119 HB2 -0.10 0.12 0.25 -0.04 1.87 2.10 2kwbA6 LYS 119 HB3 -0.05 -0.05 -0.00 -0.04 1.79 1.65 2kwbA6 LYS 119 HG2 0.01 0.12 0.07 -0.04 1.46 1.62 2kwbA6 LYS 119 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 2kwbA6 LYS 119 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 2kwbA6 LYS 119 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2kwbA6 LYS 119 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 2kwbA6 LYS 119 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 2kwbA6 ILE 120 H -0.26 0.61 -0.05 -0.55 8.25 8.01 2kwbA6 ILE 120 HA 0.04 0.01 0.37 -0.75 4.18 3.85 2kwbA6 ILE 120 HB -0.46 0.04 0.08 -0.04 1.89 1.50 2kwbA6 ILE 120 HG12 0.18 0.01 -0.03 -0.04 1.49 1.60 2kwbA6 ILE 120 HG13 0.28 -0.02 -0.04 -0.04 1.21 1.39 2kwbA6 ILE 120 HG23 -0.23 0.03 -0.02 -0.04 0.93 0.67 2kwbA6 ILE 120 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.80 2kwbA6 GLN 121 H -0.02 0.40 -0.35 -0.55 8.47 7.95 2kwbA6 GLN 121 HA 0.08 0.00 0.55 -0.75 4.36 4.24 2kwbA6 GLN 121 HB2 0.02 0.11 0.17 -0.04 2.15 2.41 2kwbA6 GLN 121 HB3 0.02 0.09 0.22 -0.04 2.02 2.30 2kwbA6 GLN 121 HG2 0.03 -0.07 0.04 -0.04 2.40 2.37 2kwbA6 GLN 121 HG3 0.02 -0.00 0.01 -0.04 2.39 2.38 2kwbA6 GLN 121 HE21 0.02 0.10 0.01 -0.04 6.97 7.06 2kwbA6 GLN 121 HE22 0.02 -0.04 -0.11 -0.04 7.69 7.52 2kwbA6 GLY 122 H 0.04 0.74 -0.04 -0.55 8.43 8.63 2kwbA6 GLY 122 HA2 0.03 -0.01 0.43 -0.51 4.01 3.94 2kwbA6 GLY 122 HA3 0.05 0.09 0.31 -0.51 4.01 3.95 2kwbA6 TRP 123 H 0.22 0.52 -0.33 -0.55 7.97 7.83 2kwbA6 TRP 123 HA -0.05 0.01 0.36 -0.75 4.62 4.20 2kwbA6 TRP 123 HB2 -0.04 0.07 0.07 -0.04 3.23 3.29 2kwbA6 TRP 123 HB3 -0.03 0.16 0.18 -0.04 3.23 3.50 2kwbA6 TRP 123 HD1 -0.04 0.00 -0.05 -0.04 7.22 7.10 2kwbA6 TRP 123 HE1 -0.04 -0.02 -0.11 -0.04 10.20 9.99 2kwbA6 TRP 123 HE3 0.00 0.13 0.00 -0.04 7.59 7.68 2kwbA6 TRP 123 HZ2 -0.06 -0.02 -0.14 -0.04 7.44 7.19 2kwbA6 TRP 123 HZ3 -0.12 -0.00 -0.04 -0.04 7.13 6.93 2kwbA6 TRP 123 HH2 -0.12 -0.01 -0.07 -0.04 7.19 6.95 2kwbA6 VAL 124 H 0.21 0.54 -0.08 -0.55 8.24 8.36 2kwbA6 VAL 124 HA -0.60 0.01 0.34 -0.75 4.13 3.12 2kwbA6 VAL 124 HB -0.04 -0.04 0.02 -0.04 2.12 2.01 2kwbA6 VAL 124 HG13 0.26 0.04 0.06 -0.04 0.97 1.29 2kwbA6 VAL 124 HG23 0.07 0.05 0.15 -0.04 0.95 1.17 2kwbA6 VAL 125 H -0.04 0.58 -0.10 -0.55 8.24 8.14 2kwbA6 VAL 125 HA -0.07 0.00 0.33 -0.75 4.13 3.64 2kwbA6 VAL 125 HB -0.02 -0.04 0.05 -0.04 2.12 2.06 2kwbA6 VAL 125 HG13 0.00 0.03 0.04 -0.04 0.97 1.00 2kwbA6 VAL 125 HG23 -0.01 0.04 0.01 -0.04 0.95 0.95 2kwbA6 SER 126 H -0.14 0.43 -0.43 -0.55 8.46 7.77 2kwbA6 SER 126 HA -0.07 0.04 0.63 -0.75 4.49 4.34 2kwbA6 SER 126 HB2 -0.13 0.13 0.11 -0.04 3.95 4.02 2kwbA6 SER 126 HB3 -0.04 -0.10 0.07 -0.04 3.93 3.82 2kwbA6 LEU 127 H -0.47 0.36 -0.21 -0.55 8.37 7.50 2kwbA6 LEU 127 HA -1.45 0.07 0.57 -0.75 4.35 2.78 2kwbA6 LEU 127 HB2 -1.09 0.04 0.04 -0.04 1.64 0.59 2kwbA6 LEU 127 HB3 -0.87 0.05 0.12 -0.04 1.64 0.89 2kwbA6 LEU 127 HG -0.65 -0.01 -0.14 -0.04 1.64 0.79 2kwbA6 LEU 127 HD13 -0.67 -0.01 -0.01 -0.04 0.93 0.20 2kwbA6 LEU 127 HD23 -0.96 -0.02 -0.10 -0.04 0.89 -0.23 2kwbA6 LEU 128 H -0.34 0.55 -0.07 -0.55 8.37 7.96 2kwbA6 LEU 128 HA -0.19 0.06 0.36 -0.75 4.35 3.83 2kwbA6 LEU 128 HB2 -0.08 0.07 0.02 -0.04 1.64 1.61 2kwbA6 LEU 128 HB3 -0.01 -0.08 0.10 -0.04 1.64 1.61 2kwbA6 LEU 128 HG -0.18 0.27 -0.00 -0.04 1.64 1.69 2kwbA6 LEU 128 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.83 2kwbA6 LEU 128 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 2kwbA6 ALA 129 H -0.15 0.21 -0.82 -0.55 8.40 7.09 2kwbA6 ALA 129 HA 0.07 0.02 0.44 -0.75 4.34 4.12 2kwbA6 ALA 129 HB3 0.27 0.03 0.09 -0.04 1.41 1.76 2kwbA6 LYS 130 H 0.07 0.27 0.32 -0.55 8.42 8.53 2kwbA6 LYS 130 HA 0.11 0.06 0.12 -0.75 4.32 3.86 2kwbA6 LYS 130 HB2 0.06 0.00 0.03 -0.04 1.87 1.93 2kwbA6 LYS 130 HB3 0.07 0.11 0.15 -0.04 1.79 2.07 2kwbA6 LYS 130 HG2 0.05 -0.04 0.16 -0.04 1.46 1.59 2kwbA6 LYS 130 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 2kwbA6 LYS 130 HD2 0.04 0.01 0.00 -0.04 1.69 1.70 2kwbA6 LYS 130 HD3 0.04 0.04 0.05 -0.04 1.68 1.77 2kwbA6 LYS 130 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 2kwbA6 LYS 130 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 2kwbA6 ASP 131 H 0.06 0.09 -0.19 -0.55 8.40 7.81 2kwbA6 ASP 131 HA 0.02 0.07 0.21 -0.75 4.63 4.17 2kwbA6 ASP 131 HB2 0.03 -0.00 0.01 -0.04 2.71 2.70 2kwbA6 ASP 131 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 2kwbA6 ARG 132 H 0.05 0.16 -0.33 -0.55 8.46 7.78 2kwbA6 ARG 132 HA -0.06 0.19 0.90 -0.75 4.34 4.61 2kwbA6 ARG 132 HB2 -0.29 0.04 0.12 -0.04 1.90 1.73 2kwbA6 ARG 132 HB3 -0.30 0.01 0.01 -0.04 1.80 1.49 2kwbA6 ARG 132 HG2 -0.10 0.01 -0.00 -0.04 1.67 1.54 2kwbA6 ARG 132 HG3 -0.05 0.04 -0.03 -0.04 1.67 1.59 2kwbA6 ARG 132 HD2 -0.01 -0.20 -0.30 -0.04 3.22 2.68 2kwbA6 ARG 132 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 2kwbA6 PHE 133 H 0.15 0.55 0.10 -0.55 8.34 8.58 2kwbA6 PHE 133 HA 0.11 0.05 0.30 -0.75 4.62 4.32 2kwbA6 PHE 133 HB2 -0.03 0.07 -0.13 -0.04 3.15 3.02 2kwbA6 PHE 133 HB3 -0.05 -0.06 0.09 -0.04 3.06 3.00 2kwbA6 PHE 133 HD2 -0.06 0.03 0.05 -0.04 7.28 7.26 2kwbA6 PHE 133 HE2 -0.10 -0.02 0.04 -0.04 7.38 7.27 2kwbA6 PHE 133 HZ -0.09 -0.04 0.01 -0.04 7.32 7.16 2kwbA6 LYS 134 H 0.10 0.55 -0.31 -0.55 8.42 8.20 2kwbA6 LYS 134 HA 0.11 -0.03 0.51 -0.75 4.32 4.16 2kwbA6 LYS 134 HB2 0.06 -0.10 0.11 -0.04 1.87 1.89 2kwbA6 LYS 134 HB3 0.07 0.01 0.10 -0.04 1.79 1.93 2kwbA6 LYS 134 HG2 0.02 -0.07 -0.07 -0.04 1.46 1.30 2kwbA6 LYS 134 HG3 0.01 0.08 -0.18 -0.04 1.46 1.32 2kwbA6 LYS 134 HD2 -0.02 0.04 -0.60 -0.04 1.69 1.07 2kwbA6 LYS 134 HD3 0.00 -0.09 -0.12 -0.04 1.68 1.44 2kwbA6 LYS 134 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2kwbA6 LYS 134 HE3 -0.06 0.10 -0.04 -0.04 2.99 2.96 2kwbA6 ASN 135 H 0.03 0.27 -0.60 -0.55 8.53 7.67 2kwbA6 ASN 135 HA -0.04 0.12 0.65 -0.75 4.76 4.74 2kwbA6 ASN 135 HB2 -0.28 0.05 0.10 -0.04 2.88 2.71 2kwbA6 ASN 135 HB3 -0.23 -0.05 0.17 -0.04 2.79 2.64 2kwbA6 ASN 135 HD21 -0.18 0.55 0.17 -0.04 7.03 7.53 2kwbA6 ASN 135 HD22 -0.15 -0.02 0.04 -0.04 7.74 7.57 2kwbA6 LEU 136 H 0.02 0.32 -0.41 -0.55 8.37 7.76 2kwbA6 LEU 136 HA -0.03 0.18 0.77 -0.75 4.35 4.51 2kwbA6 LEU 136 HB2 -0.32 -0.02 0.08 -0.04 1.64 1.34 2kwbA6 LEU 136 HB3 -0.47 -0.07 -0.03 -0.04 1.64 1.04 2kwbA6 LEU 136 HG 0.17 0.15 0.14 -0.04 1.64 2.06 2kwbA6 LEU 136 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.87 2kwbA6 LEU 136 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.90 2kwbA6 ALA 137 H -0.13 0.45 0.31 -0.55 8.40 8.48 2kwbA6 ALA 137 HA -0.15 0.20 0.98 -0.75 4.34 4.63 2kwbA6 ALA 137 HB3 0.07 -0.00 0.07 -0.04 1.41 1.50 2kwbA6 PHE 138 H -0.00 0.56 0.25 -0.55 8.34 8.59 2kwbA6 PHE 138 HA 0.05 0.18 0.79 -0.75 4.62 4.88 2kwbA6 PHE 138 HB2 -0.03 -0.07 -0.05 -0.04 3.15 2.96 2kwbA6 PHE 138 HB3 0.02 -0.00 -0.11 -0.04 3.06 2.93 2kwbA6 PHE 138 HD2 -0.01 0.02 -0.12 -0.04 7.28 7.13 2kwbA6 PHE 138 HE2 -0.16 -0.02 -0.06 -0.04 7.38 7.10 2kwbA6 PHE 138 HZ -0.29 0.07 -0.09 -0.04 7.32 6.96 2kwbA6 PHE 139 H 0.28 0.58 0.30 -0.55 8.34 8.95 2kwbA6 PHE 139 HA 0.07 0.43 0.94 -0.75 4.62 5.31 2kwbA6 PHE 139 HB2 -0.00 0.01 0.08 -0.04 3.15 3.19 2kwbA6 PHE 139 HB3 0.03 -0.03 -0.14 -0.04 3.06 2.87 2kwbA6 PHE 139 HD2 -0.01 0.10 -0.39 -0.04 7.28 6.94 2kwbA6 PHE 139 HE2 -0.02 0.05 -0.10 -0.04 7.38 7.27 2kwbA6 PHE 139 HZ -0.02 0.03 -0.05 -0.04 7.32 7.24 2kwbA6 ILE 140 H 0.13 0.53 0.25 -0.55 8.25 8.60 2kwbA6 ILE 140 HA 0.10 0.23 0.93 -0.75 4.18 4.69 2kwbA6 ILE 140 HB 0.07 -0.03 -0.27 -0.04 1.89 1.61 2kwbA6 ILE 140 HG12 0.02 0.01 -0.07 -0.04 1.49 1.41 2kwbA6 ILE 140 HG13 -0.01 0.13 -0.31 -0.04 1.21 0.98 2kwbA6 ILE 140 HG23 0.05 0.04 -0.13 -0.04 0.93 0.85 2kwbA6 ILE 140 HD13 -0.01 -0.01 -0.25 -0.04 0.88 0.56 2kwbA6 GLY 141 H 0.07 0.18 0.14 -0.55 8.43 8.28 2kwbA6 GLY 141 HA2 0.07 0.23 0.47 -0.51 4.01 4.27 2kwbA6 GLY 141 HA3 0.06 0.01 0.37 -0.51 4.01 3.94 2kwbA6 GLU 142 H 0.01 0.42 0.30 -0.55 8.60 8.79 2kwbA6 GLU 142 HA 0.03 0.08 0.38 -0.75 4.29 4.02 2kwbA6 GLU 142 HB2 0.01 0.19 0.18 -0.04 2.09 2.43 2kwbA6 GLU 142 HB3 -0.00 -0.08 0.23 -0.04 1.99 2.09 2kwbA6 GLU 142 HG2 0.01 -0.03 -0.21 -0.04 2.34 2.07 2kwbA6 GLU 142 HG3 0.02 0.01 -0.00 -0.04 2.34 2.32 2kwbA6 ARG 143 H 0.00 0.19 0.02 -0.55 8.46 8.12 2kwbA6 ARG 143 HA 0.01 0.09 0.34 -0.75 4.34 4.03 2kwbA6 ARG 143 HB2 0.01 -0.01 0.05 -0.04 1.90 1.91 2kwbA6 ARG 143 HB3 0.01 0.01 0.01 -0.04 1.80 1.79 2kwbA6 ARG 143 HG2 -0.00 -0.02 0.09 -0.04 1.67 1.70 2kwbA6 ARG 143 HG3 -0.00 0.07 0.04 -0.04 1.67 1.74 2kwbA6 ARG 143 HD2 0.00 0.05 0.02 -0.04 3.22 3.25 2kwbA6 ARG 143 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2kwbA6 ALA 144 H 0.02 0.07 -0.66 -0.55 8.40 7.28 2kwbA6 ALA 144 HA 0.02 0.09 0.47 -0.75 4.34 4.16 2kwbA6 ALA 144 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2kwbA6 ALA 145 H 0.03 0.52 -0.03 -0.55 8.40 8.37 2kwbA6 ALA 145 HA 0.02 0.03 0.28 -0.75 4.34 3.92 2kwbA6 ALA 145 HB3 0.03 -0.00 0.00 -0.04 1.41 1.39 2kwbA6 GLU 146 H 0.02 0.42 -0.36 -0.55 8.60 8.13 2kwbA6 GLU 146 HA 0.02 0.05 0.48 -0.75 4.29 4.08 2kwbA6 GLU 146 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 2kwbA6 GLU 146 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.93 2kwbA6 GLU 146 HG2 0.02 0.12 -0.05 -0.04 2.34 2.38 2kwbA6 GLU 146 HG3 0.01 -0.09 -0.14 -0.04 2.34 2.09 2kwbA6 GLY 147 H 0.02 0.29 -0.31 -0.55 8.43 7.87 2kwbA6 GLY 147 HA2 0.01 0.08 0.48 -0.51 4.01 4.07 2kwbA6 GLY 147 HA3 0.01 -0.03 0.26 -0.51 4.01 3.74 2kwbA6 ALA 148 H 0.02 0.55 0.24 -0.55 8.40 8.66 2kwbA6 ALA 148 HA 0.03 0.04 0.43 -0.75 4.34 4.08 2kwbA6 ALA 148 HB3 0.02 -0.03 -0.02 -0.04 1.41 1.34 2kwbA6 GLU 149 H 0.03 0.42 0.39 -0.55 8.60 8.90 2kwbA6 GLU 149 HA 0.05 0.11 0.37 -0.75 4.29 4.06 2kwbA6 GLU 149 HB2 0.06 -0.03 0.16 -0.04 2.09 2.24 2kwbA6 GLU 149 HB3 0.03 0.09 0.12 -0.04 1.99 2.20 2kwbA6 GLU 149 HG2 0.04 0.03 0.14 -0.04 2.34 2.51 2kwbA6 GLU 149 HG3 0.06 -0.02 -0.12 -0.04 2.34 2.22 2kwbA6 ASN 150 H 0.04 -0.01 -0.86 -0.55 8.53 7.15 2kwbA6 ASN 150 HA 0.09 0.18 0.71 -0.75 4.76 4.99 2kwbA6 ASN 150 HB2 0.13 0.19 0.20 -0.04 2.88 3.36 2kwbA6 ASN 150 HB3 0.09 -0.02 0.03 -0.04 2.79 2.85 2kwbA6 ASN 150 HD21 0.08 0.16 -0.09 -0.04 7.03 7.14 2kwbA6 ASN 150 HD22 0.05 -0.08 -0.09 -0.04 7.74 7.58 2kwbA6 GLY 151 H -0.05 0.19 -0.55 -0.55 8.43 7.48 2kwbA6 GLY 151 HA2 -0.02 -0.04 0.41 -0.51 4.01 3.85 2kwbA6 GLY 151 HA3 -0.07 0.03 0.21 -0.51 4.01 3.67 2kwbA6 GLN 152 H -0.01 0.09 0.16 -0.55 8.47 8.16 2kwbA6 GLN 152 HA -0.45 0.17 0.75 -0.75 4.36 4.07 2kwbA6 GLN 152 HB2 0.30 -0.11 0.10 -0.04 2.15 2.39 2kwbA6 GLN 152 HB3 0.11 -0.02 0.13 -0.04 2.02 2.20 2kwbA6 GLN 152 HG2 0.08 0.10 -0.25 -0.04 2.40 2.29 2kwbA6 GLN 152 HG3 0.19 0.04 0.05 -0.04 2.39 2.63 2kwbA6 GLN 152 HE21 0.08 0.07 -0.07 -0.04 6.97 7.01 2kwbA6 GLN 152 HE22 0.11 0.01 -0.15 -0.04 7.69 7.63 2kwbA6 VAL 153 H -0.17 0.14 0.12 -0.55 8.24 7.77 2kwbA6 VAL 153 HA 0.06 0.22 0.70 -0.75 4.13 4.35 2kwbA6 VAL 153 HB 0.12 -0.04 0.02 -0.04 2.12 2.18 2kwbA6 VAL 153 HG13 0.27 0.00 -0.31 -0.04 0.97 0.88 2kwbA6 VAL 153 HG23 0.06 0.01 -0.20 -0.04 0.95 0.78 2kwbA6 ALA 154 H 0.11 0.77 0.34 -0.55 8.40 9.08 2kwbA6 ALA 154 HA 0.04 0.14 0.91 -0.75 4.34 4.68 2kwbA6 ALA 154 HB3 -0.04 -0.00 0.02 -0.04 1.41 1.35 2kwbA6 ILE 155 H 0.04 0.42 0.27 -0.55 8.25 8.44 2kwbA6 ILE 155 HA -0.02 0.18 0.73 -0.75 4.18 4.31 2kwbA6 ILE 155 HB 0.06 0.00 0.13 -0.04 1.89 2.05 2kwbA6 ILE 155 HG12 0.19 0.00 -0.20 -0.04 1.49 1.43 2kwbA6 ILE 155 HG13 0.14 -0.00 -0.12 -0.04 1.21 1.19 2kwbA6 ILE 155 HG23 -0.16 0.00 -0.21 -0.04 0.93 0.52 2kwbA6 ILE 155 HD13 0.08 0.00 -0.09 -0.04 0.88 0.83 2kwbA6 ILE 156 H -0.05 0.58 0.35 -0.55 8.25 8.58 2kwbA6 ILE 156 HA -0.00 0.24 1.06 -0.75 4.18 4.71 2kwbA6 ILE 156 HB 0.12 -0.04 0.27 -0.04 1.89 2.20 2kwbA6 ILE 156 HG12 0.20 0.10 -0.03 -0.04 1.49 1.72 2kwbA6 ILE 156 HG13 -0.06 -0.06 -0.05 -0.04 1.21 1.00 2kwbA6 ILE 156 HG23 0.03 -0.00 -0.18 -0.04 0.93 0.74 2kwbA6 ILE 156 HD13 -0.14 -0.01 -0.21 -0.04 0.88 0.48 2kwbA6 GLU 157 H 0.01 0.67 0.35 -0.55 8.60 9.09 2kwbA6 GLU 157 HA 0.04 0.15 0.82 -0.75 4.29 4.54 2kwbA6 GLU 157 HB2 -0.12 0.05 -0.09 -0.04 2.09 1.89 2kwbA6 GLU 157 HB3 0.01 -0.00 -0.08 -0.04 1.99 1.88 2kwbA6 GLU 157 HG2 0.02 0.05 -0.05 -0.04 2.34 2.32 2kwbA6 GLU 157 HG3 -0.01 -0.08 -0.03 -0.04 2.34 2.18 2kwbA6 TYR 158 H 0.18 0.20 0.08 -0.55 8.29 8.20 2kwbA6 TYR 158 HA -0.00 0.11 0.62 -0.75 4.56 4.53 2kwbA6 TYR 158 HB2 -0.03 -0.02 -0.03 -0.04 3.06 2.94 2kwbA6 TYR 158 HB3 -0.02 0.09 0.06 -0.04 2.98 3.06 2kwbA6 TYR 158 HD2 -0.06 -0.00 0.02 -0.04 7.15 7.07 2kwbA6 TYR 158 HE2 -0.15 0.01 -0.02 -0.04 6.85 6.65 2kwbA6 ARG 159 H 0.02 0.65 0.17 -0.55 8.46 8.75 2kwbA6 ARG 159 HA -0.11 0.08 0.59 -0.75 4.34 4.15 2kwbA6 ARG 159 HB2 -0.02 0.00 0.07 -0.04 1.90 1.91 2kwbA6 ARG 159 HB3 -0.00 0.01 0.19 -0.04 1.80 1.96 2kwbA6 ARG 159 HG2 -0.04 -0.01 -0.05 -0.04 1.67 1.53 2kwbA6 ARG 159 HG3 -0.00 -0.04 -0.06 -0.04 1.67 1.53 2kwbA6 ARG 159 HD2 -0.00 -0.04 -0.19 -0.04 3.22 2.95 2kwbA6 ARG 159 HD3 -0.02 0.12 -0.37 -0.04 3.22 2.91 2kwbA6 ASP 160 H -0.05 0.26 0.10 -0.55 8.40 8.16 2kwbA6 ASP 160 HA 0.02 0.00 0.21 -0.75 4.63 4.12 2kwbA6 ASP 160 HB2 0.01 -0.08 -0.16 -0.04 2.71 2.45 2kwbA6 ASP 160 HB3 0.05 0.05 -0.03 -0.04 2.70 2.73 2kwbA6 VAL 161 H 0.01 0.69 0.08 -0.55 8.24 8.47 2kwbA6 VAL 161 HA -0.00 0.13 0.90 -0.75 4.13 4.40 2kwbA6 VAL 161 HB 0.00 0.09 0.23 -0.04 2.12 2.40 2kwbA6 VAL 161 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 2kwbA6 VAL 161 HG23 0.00 0.06 -0.13 -0.04 0.95 0.85 2kwbA6 ASP 162 H -0.00 0.23 0.03 -0.55 8.40 8.11 2kwbA6 ASP 162 HA -0.00 0.05 0.29 -0.75 4.63 4.22 2kwbA6 ASP 162 HB2 -0.00 0.15 -0.17 -0.04 2.71 2.65 2kwbA6 ASP 162 HB3 -0.00 0.02 0.19 -0.04 2.70 2.87 2kwbA6 GLY 163 H 0.00 0.03 -0.49 -0.55 8.43 7.43 2kwbA6 GLY 163 HA2 0.00 -0.01 0.25 -0.51 4.01 3.74 2kwbA6 GLY 163 HA3 -0.00 0.24 0.77 -0.51 4.01 4.50 2kwbA6 THR 164 H 0.00 0.57 -0.37 -0.55 8.28 7.94 2kwbA6 THR 164 HA -0.00 0.06 0.81 -0.75 4.39 4.51 2kwbA6 THR 164 HB -0.00 0.10 0.12 -0.04 4.32 4.49 2kwbA6 THR 164 HG23 -0.01 0.00 -0.24 -0.04 1.22 0.93 2kwbA6 GLU 165 H 0.01 0.13 0.06 -0.55 8.60 8.25 2kwbA6 GLU 165 HA 0.04 0.04 0.24 -0.75 4.29 3.86 2kwbA6 GLU 165 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 2kwbA6 GLU 165 HB3 0.11 0.00 -0.21 -0.04 1.99 1.85 2kwbA6 GLU 165 HG2 0.10 -0.02 -0.16 -0.04 2.34 2.22 2kwbA6 GLU 165 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.23 2kwbA6 VAL 166 H 0.02 0.69 0.26 -0.55 8.24 8.66 2kwbA6 VAL 166 HA 0.03 0.19 0.86 -0.75 4.13 4.45 2kwbA6 VAL 166 HB 0.03 0.02 0.02 -0.04 2.12 2.14 2kwbA6 VAL 166 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 2kwbA6 VAL 166 HG23 0.01 0.05 0.04 -0.04 0.95 1.00 2kwbA6 PRO 167 HA 0.06 0.18 0.53 -0.51 4.44 4.70 2kwbA6 PRO 167 HB2 0.02 -0.06 -0.05 -0.04 2.28 2.16 2kwbA6 PRO 167 HB3 0.10 0.07 0.01 -0.04 2.02 2.16 2kwbA6 PRO 167 HG2 0.06 -0.09 0.01 -0.04 2.03 1.97 2kwbA6 PRO 167 HG3 0.19 0.05 0.04 -0.04 2.03 2.26 2kwbA6 PRO 167 HD2 0.06 0.07 0.20 -0.04 3.68 3.97 2kwbA6 PRO 167 HD3 0.09 0.24 0.18 -0.04 3.65 4.12 2kwbA6 THR 168 H 0.02 0.61 0.43 -0.55 8.28 8.80 2kwbA6 THR 168 HA 0.02 0.15 1.10 -0.75 4.39 4.91 2kwbA6 THR 168 HB 0.05 0.01 0.06 -0.04 4.32 4.40 2kwbA6 THR 168 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.05 2kwbA6 LEU 169 H 0.06 0.51 0.38 -0.55 8.37 8.77 2kwbA6 LEU 169 HA -0.03 0.27 1.01 -0.75 4.35 4.85 2kwbA6 LEU 169 HB2 -0.17 -0.05 -0.03 -0.04 1.64 1.35 2kwbA6 LEU 169 HB3 -0.08 -0.06 0.11 -0.04 1.64 1.57 2kwbA6 LEU 169 HG -0.27 0.00 -0.39 -0.04 1.64 0.94 2kwbA6 LEU 169 HD13 -0.12 0.04 -0.12 -0.04 0.93 0.70 2kwbA6 LEU 169 HD23 -0.68 -0.02 -0.15 -0.04 0.89 0.00 2kwbA6 MET 170 H 0.02 0.76 0.40 -0.55 8.47 9.10 2kwbA6 MET 170 HA 0.14 0.42 1.10 -0.75 4.52 5.43 2kwbA6 MET 170 HB2 0.19 -0.03 -0.00 -0.04 2.15 2.26 2kwbA6 MET 170 HB3 0.11 0.00 -0.06 -0.04 2.03 2.05 2kwbA6 MET 170 HG2 0.06 0.21 0.08 -0.04 2.63 2.94 2kwbA6 MET 170 HG3 0.13 -0.11 0.08 -0.04 2.56 2.63 2kwbA6 MET 170 HE3 0.40 -0.00 -0.11 -0.04 2.10 2.34 2kwbA6 LEU 171 H 0.14 0.46 0.28 -0.55 8.37 8.70 2kwbA6 LEU 171 HA 0.03 0.15 0.81 -0.75 4.35 4.58 2kwbA6 LEU 171 HB2 0.06 -0.01 -0.05 -0.04 1.64 1.60 2kwbA6 LEU 171 HB3 -0.02 0.03 -0.07 -0.04 1.64 1.54 2kwbA6 LEU 171 HG -0.18 -0.03 -0.52 -0.04 1.64 0.87 2kwbA6 LEU 171 HD13 -0.46 0.01 -0.16 -0.04 0.93 0.27 2kwbA6 LEU 171 HD23 -0.07 0.02 0.08 -0.04 0.89 0.89 2kwbA6 VAL 172 H -0.05 0.20 0.16 -0.55 8.24 8.00 2kwbA6 VAL 172 HA -0.16 0.28 1.02 -0.75 4.13 4.52 2kwbA6 VAL 172 HB -0.13 -0.05 0.16 -0.04 2.12 2.06 2kwbA6 VAL 172 HG13 -0.10 -0.03 0.01 -0.04 0.97 0.82 2kwbA6 VAL 172 HG23 -0.75 0.02 -0.05 -0.04 0.95 0.14 2kwbA6 LYS 173 H -0.03 0.42 0.21 -0.55 8.42 8.46 2kwbA6 LYS 173 HA 0.14 0.13 0.47 -0.75 4.32 4.31 2kwbA6 LYS 173 HB2 0.24 0.11 0.16 -0.04 1.87 2.34 2kwbA6 LYS 173 HB3 0.28 -0.07 0.04 -0.04 1.79 2.00 2kwbA6 LYS 173 HG2 0.04 0.04 -0.26 -0.04 1.46 1.24 2kwbA6 LYS 173 HG3 0.02 -0.00 -0.06 -0.04 1.46 1.38 2kwbA6 LYS 173 HD2 -0.21 -0.05 -0.14 -0.04 1.69 1.26 2kwbA6 LYS 173 HD3 -0.03 -0.09 0.01 -0.04 1.68 1.52 2kwbA6 LYS 173 HE2 -0.13 -0.10 -0.22 -0.04 2.99 2.50 2kwbA6 LYS 173 HE3 -0.08 0.22 -0.12 -0.04 2.99 2.96 2kwbA6 GLU 174 H 0.08 0.06 -0.35 -0.55 8.60 7.84 2kwbA6 GLU 174 HA 0.06 0.18 0.61 -0.75 4.29 4.38 2kwbA6 GLU 174 HB2 0.29 -0.04 -0.04 -0.04 2.09 2.25 2kwbA6 GLU 174 HB3 0.11 0.03 0.07 -0.04 1.99 2.15 2kwbA6 GLU 174 HG2 0.12 -0.02 0.05 -0.04 2.34 2.44 2kwbA6 GLU 174 HG3 0.41 0.00 0.01 -0.04 2.34 2.72 2kwbA6 ALA 175 H 0.18 0.32 -0.31 -0.55 8.40 8.04 2kwbA6 ALA 175 HA 0.21 0.17 0.77 -0.75 4.34 4.73 2kwbA6 ALA 175 HB3 0.23 -0.01 0.10 -0.04 1.41 1.69 2kwbA6 ILE 176 H 0.10 0.13 -0.12 -0.55 8.25 7.81 2kwbA6 ILE 176 HA 0.10 0.38 0.79 -0.75 4.18 4.70 2kwbA6 ILE 176 HB 0.14 -0.00 -0.28 -0.04 1.89 1.71 2kwbA6 ILE 176 HG12 0.05 0.05 -0.11 -0.04 1.49 1.44 2kwbA6 ILE 176 HG13 0.05 0.02 -0.10 -0.04 1.21 1.14 2kwbA6 ILE 176 HG23 0.10 -0.05 -0.29 -0.04 0.93 0.65 2kwbA6 ILE 176 HD13 -0.24 -0.01 -0.21 -0.04 0.88 0.38 2kwbA6 ILE 177 H 0.08 0.57 0.17 -0.55 8.25 8.51 2kwbA6 ILE 177 HA 0.07 0.17 0.96 -0.75 4.18 4.63 2kwbA6 ILE 177 HB 0.03 -0.03 0.16 -0.04 1.89 2.01 2kwbA6 ILE 177 HG12 0.01 -0.00 -0.17 -0.04 1.49 1.29 2kwbA6 ILE 177 HG13 -0.02 -0.01 -0.04 -0.04 1.21 1.11 2kwbA6 ILE 177 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 2kwbA6 ILE 177 HD13 0.01 0.06 -0.08 -0.04 0.88 0.83 2kwbA6 GLU 178 H 0.07 0.17 0.13 -0.55 8.60 8.42 2kwbA6 GLU 178 HA 0.12 0.24 0.88 -0.75 4.29 4.77 2kwbA6 GLU 178 HB2 0.06 0.05 -0.10 -0.04 2.09 2.06 2kwbA6 GLU 178 HB3 0.04 -0.06 -0.12 -0.04 1.99 1.81 2kwbA6 GLU 178 HG2 0.03 0.01 -0.14 -0.04 2.34 2.21 2kwbA6 GLU 178 HG3 -0.04 -0.01 -0.11 -0.04 2.34 2.15 2kwbA6 GLU 179 H 0.06 0.77 0.37 -0.55 8.60 9.26 2kwbA6 GLU 179 HA 0.03 0.13 0.86 -0.75 4.29 4.55 2kwbA6 GLU 179 HB2 0.02 0.03 -0.12 -0.04 2.09 1.99 2kwbA6 GLU 179 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 2kwbA6 GLU 179 HG2 0.01 0.00 -0.07 -0.04 2.34 2.24 2kwbA6 GLU 179 HG3 0.01 0.03 -0.24 -0.04 2.34 2.10 2kwbA6 LYS 180 H 0.01 0.16 0.11 -0.55 8.42 8.15 2kwbA6 LYS 180 HA 0.01 0.15 0.62 -0.75 4.32 4.35 2kwbA6 LYS 180 HB2 0.00 0.03 0.01 -0.04 1.87 1.88 2kwbA6 LYS 180 HB3 0.01 0.02 0.04 -0.04 1.79 1.81 2kwbA6 LYS 180 HG2 0.01 -0.02 0.17 -0.04 1.46 1.57 2kwbA6 LYS 180 HG3 0.00 -0.02 0.19 -0.04 1.46 1.60 2kwbA6 LYS 180 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2kwbA6 LYS 180 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 2kwbA6 LYS 180 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2kwbA6 LYS 180 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 2kwbA6 CYS 181 H 0.01 0.36 0.19 -0.55 8.50 8.51 2kwbA6 CYS 181 HA -0.00 0.07 0.95 -0.75 4.58 4.84 2kwbA6 CYS 181 HB2 -0.00 0.05 0.11 -0.04 2.97 3.09 2kwbA6 CYS 181 HB3 -0.00 -0.01 0.05 -0.04 2.97 2.97 2kwbA6 LEU 182 H -0.00 0.03 -0.01 -0.55 8.37 7.84 2kwbA6 LEU 182 HA -0.01 0.12 0.40 -0.75 4.35 4.11 2kwbA6 LEU 182 HB2 -0.01 -0.03 0.19 -0.04 1.64 1.75 2kwbA6 LEU 182 HB3 -0.01 0.31 0.09 -0.04 1.64 1.99 2kwbA6 LEU 182 HG -0.01 0.03 -0.07 -0.04 1.64 1.55 2kwbA6 LEU 182 HD13 -0.00 0.04 -0.26 -0.04 0.93 0.67 2kwbA6 LEU 182 HD23 -0.00 -0.02 -0.22 -0.04 0.89 0.61 2kwbA6 GLU 183 H -0.00 -0.02 0.05 -0.55 8.60 8.09 2kwbA6 GLU 183 HA -0.00 0.27 0.67 -0.75 4.29 4.48 2kwbA6 GLU 183 HB2 -0.00 0.02 0.09 -0.04 2.09 2.15 2kwbA6 GLU 183 HB3 -0.00 0.03 0.06 -0.04 1.99 2.04 2kwbA6 GLU 183 HG2 -0.00 0.07 -0.10 -0.04 2.34 2.27 2kwbA6 GLU 183 HG3 -0.00 -0.11 -0.25 -0.04 2.34 1.94