============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 37 0.840 -10.125 9.306 31.128 -99.200 -91.000 TYR 66 0.840 4.614 14.334 41.520 -99.200 -91.000 HIS 68 0.900 5.731 9.790 36.698 -99.200 -91.000 PHE 69 1.000 -1.692 11.035 32.507 -99.200 -91.000 HIS 78 0.900 -3.223 24.998 11.752 -99.200 -91.000 PHE 89 1.000 -11.063 25.011 31.017 -99.200 -91.000 PHE 90 1.000 -3.846 20.746 29.678 -99.200 -91.000 PHE 92 1.000 -5.983 12.170 37.671 -99.200 -91.000 HIS 94 0.900 -10.401 9.346 40.471 -99.200 -91.000 TYR 95 0.840 -14.347 1.749 37.605 -99.200 -91.000 PHE 101 1.000 -20.195 7.481 39.865 -99.200 -91.000 PHE 107 1.000 -11.188 23.248 37.100 -99.200 -91.000 PHE 109 1.000 -7.924 28.165 34.293 -99.200 -91.000 TYR 125 0.840 -7.400 26.540 39.872 -99.200 -91.000 PHE 131 1.000 -15.058 22.253 30.777 -99.200 -91.000 TYR 145 0.840 2.284 23.729 41.535 -99.200 -91.000 HIS 147 0.900 5.210 19.010 37.255 -99.200 -91.000 HIS 149 0.900 8.875 21.016 26.671 -99.200 -91.000 HIS 153 0.900 5.209 21.383 16.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qz5B1 VAL 17 HA -0.04 -0.08 0.16 -0.75 4.13 3.42 2qz5B1 VAL 17 HB -0.07 0.01 0.01 -0.04 2.12 2.03 2qz5B1 VAL 17 HG13 -0.04 -0.00 0.03 -0.04 0.97 0.92 2qz5B1 VAL 17 HG23 -0.04 -0.03 0.03 -0.04 0.95 0.87 2qz5B1 PRO 18 HA -0.02 0.03 0.50 -0.51 4.44 4.44 2qz5B1 PRO 18 HB2 -0.01 0.13 0.21 -0.04 2.28 2.56 2qz5B1 PRO 18 HB3 -0.01 -0.04 0.16 -0.04 2.02 2.08 2qz5B1 PRO 18 HG2 -0.03 0.05 -0.08 -0.04 2.03 1.93 2qz5B1 PRO 18 HG3 -0.02 -0.01 0.05 -0.04 2.03 2.01 2qz5B1 PRO 18 HD2 -0.03 0.06 0.18 -0.04 3.68 3.84 2qz5B1 PRO 18 HD3 -0.02 0.07 0.12 -0.04 3.65 3.78 2qz5B1 GLY 19 H -0.00 0.07 0.18 -0.55 8.43 8.12 2qz5B1 GLY 19 HA2 -0.04 0.26 0.66 -0.51 4.01 4.38 2qz5B1 GLY 19 HA3 0.02 -0.02 0.16 -0.51 4.01 3.66 2qz5B1 THR 20 H 0.03 0.68 0.17 -0.55 8.28 8.61 2qz5B1 THR 20 HA 0.01 0.23 0.96 -0.75 4.39 4.84 2qz5B1 THR 20 HB 0.01 0.01 0.19 -0.04 4.32 4.49 2qz5B1 THR 20 HG23 -0.00 0.02 -0.25 -0.04 1.22 0.94 2qz5B1 LEU 21 H 0.03 0.09 0.04 -0.55 8.37 7.98 2qz5B1 LEU 21 HA 0.03 0.02 0.59 -0.75 4.35 4.23 2qz5B1 LEU 21 HB2 0.04 -0.02 0.08 -0.04 1.64 1.71 2qz5B1 LEU 21 HB3 0.04 0.05 0.07 -0.04 1.64 1.76 2qz5B1 LEU 21 HG 0.06 0.04 0.08 -0.04 1.64 1.78 2qz5B1 LEU 21 HD13 0.08 0.03 0.02 -0.04 0.93 1.02 2qz5B1 LEU 21 HD23 0.06 -0.04 -0.27 -0.04 0.89 0.61 2qz5B1 LEU 22 H 0.02 0.09 0.18 -0.55 8.37 8.12 2qz5B1 LEU 22 HA 0.01 0.19 0.82 -0.75 4.35 4.62 2qz5B1 LEU 22 HB2 0.01 -0.03 0.07 -0.04 1.64 1.66 2qz5B1 LEU 22 HB3 0.01 0.07 0.07 -0.04 1.64 1.75 2qz5B1 LEU 22 HG 0.01 0.06 -0.16 -0.04 1.64 1.51 2qz5B1 LEU 22 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 2qz5B1 LEU 22 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2qz5B1 PRO 23 HA 0.01 0.02 0.47 -0.51 4.44 4.43 2qz5B1 PRO 23 HB2 0.01 0.08 -0.05 -0.04 2.28 2.28 2qz5B1 PRO 23 HB3 0.01 -0.01 0.08 -0.04 2.02 2.05 2qz5B1 PRO 23 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2qz5B1 PRO 23 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 2qz5B1 PRO 23 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 2qz5B1 PRO 23 HD3 0.01 0.17 0.22 -0.04 3.65 4.01 2qz5B1 ARG 24 H 0.01 0.04 0.10 -0.55 8.46 8.06 2qz5B1 ARG 24 HA 0.01 0.01 0.34 -0.75 4.34 3.95 2qz5B1 ARG 24 HB2 0.00 -0.03 0.08 -0.04 1.90 1.91 2qz5B1 ARG 24 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.76 2qz5B1 ARG 24 HG2 0.01 0.33 -0.14 -0.04 1.67 1.82 2qz5B1 ARG 24 HG3 0.03 -0.06 0.00 -0.04 1.67 1.60 2qz5B1 ARG 24 HD2 -0.06 -0.02 -0.06 -0.04 3.22 3.04 2qz5B1 ARG 24 HD3 -0.06 -0.05 -0.07 -0.04 3.22 3.01 2qz5B1 LEU 25 H -0.03 0.06 0.10 -0.55 8.37 7.95 2qz5B1 LEU 25 HA 0.01 0.12 0.44 -0.75 4.35 4.16 2qz5B1 LEU 25 HB2 -0.18 -0.09 0.04 -0.04 1.64 1.37 2qz5B1 LEU 25 HB3 0.02 0.11 -0.02 -0.04 1.64 1.72 2qz5B1 LEU 25 HG -0.04 0.05 0.00 -0.04 1.64 1.62 2qz5B1 LEU 25 HD13 -0.13 0.00 -0.21 -0.04 0.93 0.55 2qz5B1 LEU 25 HD23 0.03 0.01 -0.01 -0.04 0.89 0.89 2qz5B1 PRO 26 HA 0.05 0.02 0.42 -0.51 4.44 4.42 2qz5B1 PRO 26 HB2 0.05 0.09 -0.00 -0.04 2.28 2.38 2qz5B1 PRO 26 HB3 0.04 0.01 0.09 -0.04 2.02 2.11 2qz5B1 PRO 26 HG2 0.11 0.01 -0.01 -0.04 2.03 2.09 2qz5B1 PRO 26 HG3 0.05 0.02 0.04 -0.04 2.03 2.10 2qz5B1 PRO 26 HD2 0.08 0.05 0.17 -0.04 3.68 3.94 2qz5B1 PRO 26 HD3 0.04 0.15 0.15 -0.04 3.65 3.94 2qz5B1 SER 27 H 0.06 0.06 0.13 -0.55 8.46 8.16 2qz5B1 SER 27 HA 0.20 0.07 0.44 -0.75 4.49 4.44 2qz5B1 SER 27 HB2 0.08 0.01 0.02 -0.04 3.95 4.01 2qz5B1 SER 27 HB3 0.06 0.00 0.08 -0.04 3.93 4.03 2qz5B1 GLU 28 H 0.08 0.18 0.12 -0.55 8.60 8.43 2qz5B1 GLU 28 HA -0.03 0.22 0.82 -0.75 4.29 4.54 2qz5B1 GLU 28 HB2 -0.47 -0.09 -0.03 -0.04 2.09 1.45 2qz5B1 GLU 28 HB3 -0.18 0.08 -0.09 -0.04 1.99 1.76 2qz5B1 GLU 28 HG2 -0.08 0.08 -0.10 -0.04 2.34 2.21 2qz5B1 GLU 28 HG3 -0.23 0.06 -0.21 -0.04 2.34 1.91 2qz5B1 PRO 29 HA 0.00 0.01 0.55 -0.51 4.44 4.49 2qz5B1 PRO 29 HB2 -0.01 0.04 0.09 -0.04 2.28 2.36 2qz5B1 PRO 29 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 2qz5B1 PRO 29 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 2qz5B1 PRO 29 HG3 -0.00 0.04 0.03 -0.04 2.03 2.05 2qz5B1 PRO 29 HD2 -0.04 0.12 0.18 -0.04 3.68 3.89 2qz5B1 PRO 29 HD3 -0.02 0.18 0.21 -0.04 3.65 3.97 2qz5B1 GLY 30 H 0.01 0.12 0.24 -0.55 8.43 8.25 2qz5B1 GLY 30 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 2qz5B1 GLY 30 HA3 -0.00 0.10 0.49 -0.51 4.01 4.08 2qz5B1 MET 31 H 0.00 0.33 -0.16 -0.55 8.47 8.10 2qz5B1 MET 31 HA 0.02 0.12 0.76 -0.75 4.52 4.67 2qz5B1 MET 31 HB2 -0.15 0.01 -0.12 -0.04 2.15 1.85 2qz5B1 MET 31 HB3 -0.08 -0.08 -0.01 -0.04 2.03 1.81 2qz5B1 MET 31 HG2 -0.09 0.13 -0.57 -0.04 2.63 2.06 2qz5B1 MET 31 HG3 -0.27 -0.01 -0.17 -0.04 2.56 2.06 2qz5B1 MET 31 HE3 -0.09 -0.02 -0.08 -0.04 2.10 1.87 2qz5B1 THR 32 H 0.12 0.03 0.15 -0.55 8.28 8.04 2qz5B1 THR 32 HA 0.11 0.42 1.20 -0.75 4.39 5.36 2qz5B1 THR 32 HB 0.04 -0.15 0.06 -0.04 4.32 4.23 2qz5B1 THR 32 HG23 -0.01 0.04 -0.21 -0.04 1.22 1.00 2qz5B1 LEU 33 H 0.11 0.43 0.29 -0.55 8.37 8.65 2qz5B1 LEU 33 HA -0.07 0.10 0.78 -0.75 4.35 4.41 2qz5B1 LEU 33 HB2 0.36 -0.06 0.18 -0.04 1.64 2.07 2qz5B1 LEU 33 HB3 0.17 0.05 -0.02 -0.04 1.64 1.80 2qz5B1 LEU 33 HG 0.16 -0.08 -0.09 -0.04 1.64 1.59 2qz5B1 LEU 33 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.87 2qz5B1 LEU 33 HD23 -0.21 0.04 -0.16 -0.04 0.89 0.51 2qz5B1 LEU 34 H -0.04 0.21 0.24 -0.55 8.37 8.23 2qz5B1 LEU 34 HA -0.12 0.29 0.98 -0.75 4.35 4.74 2qz5B1 LEU 34 HB2 -0.02 -0.00 0.02 -0.04 1.64 1.60 2qz5B1 LEU 34 HB3 -0.01 -0.02 0.20 -0.04 1.64 1.77 2qz5B1 LEU 34 HG 0.03 -0.04 -0.33 -0.04 1.64 1.26 2qz5B1 LEU 34 HD13 -0.01 0.03 -0.11 -0.04 0.93 0.80 2qz5B1 LEU 34 HD23 0.03 0.00 -0.08 -0.04 0.89 0.81 2qz5B1 THR 35 H -0.08 0.76 0.37 -0.55 8.28 8.78 2qz5B1 THR 35 HA 0.09 0.16 1.09 -0.75 4.39 4.97 2qz5B1 THR 35 HB 0.18 -0.03 0.16 -0.04 4.32 4.59 2qz5B1 THR 35 HG23 0.11 0.00 -0.20 -0.04 1.22 1.10 2qz5B1 ILE 36 H 0.09 0.60 0.27 -0.55 8.25 8.66 2qz5B1 ILE 36 HA 0.10 0.26 1.18 -0.75 4.18 4.97 2qz5B1 ILE 36 HB 0.16 -0.01 0.04 -0.04 1.89 2.04 2qz5B1 ILE 36 HG12 0.09 0.04 -0.15 -0.04 1.49 1.43 2qz5B1 ILE 36 HG13 0.09 -0.08 -0.31 -0.04 1.21 0.87 2qz5B1 ILE 36 HG23 0.19 -0.01 -0.28 -0.04 0.93 0.78 2qz5B1 ILE 36 HD13 0.21 0.00 -0.14 -0.04 0.88 0.92 2qz5B1 ARG 37 H 0.11 0.70 0.36 -0.55 8.46 9.08 2qz5B1 ARG 37 HA 0.09 0.21 0.82 -0.75 4.34 4.70 2qz5B1 ARG 37 HB2 0.06 0.00 -0.04 -0.04 1.90 1.88 2qz5B1 ARG 37 HB3 0.11 -0.02 0.21 -0.04 1.80 2.06 2qz5B1 ARG 37 HG2 0.05 -0.06 -0.18 -0.04 1.67 1.44 2qz5B1 ARG 37 HG3 0.08 0.05 -0.49 -0.04 1.67 1.27 2qz5B1 ARG 37 HD2 0.05 0.02 -0.33 -0.04 3.22 2.92 2qz5B1 ARG 37 HD3 -0.00 -0.02 -0.15 -0.04 3.22 3.01 2qz5B1 ILE 38 H 0.09 0.78 0.28 -0.55 8.25 8.85 2qz5B1 ILE 38 HA 0.00 0.13 0.79 -0.75 4.18 4.35 2qz5B1 ILE 38 HB 0.03 -0.01 0.19 -0.04 1.89 2.07 2qz5B1 ILE 38 HG12 0.05 -0.01 -0.12 -0.04 1.49 1.37 2qz5B1 ILE 38 HG13 0.11 0.06 -0.08 -0.04 1.21 1.25 2qz5B1 ILE 38 HG23 -0.21 -0.02 -0.20 -0.04 0.93 0.46 2qz5B1 ILE 38 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.75 2qz5B1 GLU 39 H 0.07 0.68 0.33 -0.55 8.60 9.13 2qz5B1 GLU 39 HA 0.12 -0.01 0.73 -0.75 4.29 4.38 2qz5B1 GLU 39 HB2 0.08 0.01 0.17 -0.04 2.09 2.31 2qz5B1 GLU 39 HB3 0.06 -0.03 0.03 -0.04 1.99 2.01 2qz5B1 GLU 39 HG2 0.08 -0.05 -0.16 -0.04 2.34 2.17 2qz5B1 GLU 39 HG3 0.09 0.15 -0.09 -0.04 2.34 2.46 2qz5B1 LYS 40 H 0.09 0.40 0.35 -0.55 8.42 8.71 2qz5B1 LYS 40 HA 0.16 0.22 0.74 -0.75 4.32 4.68 2qz5B1 LYS 40 HB2 -0.43 0.01 -0.01 -0.04 1.87 1.40 2qz5B1 LYS 40 HB3 -0.36 0.05 -0.19 -0.04 1.79 1.25 2qz5B1 LYS 40 HG2 -0.21 -0.07 -0.06 -0.04 1.46 1.08 2qz5B1 LYS 40 HG3 -0.25 0.02 -0.28 -0.04 1.46 0.91 2qz5B1 LYS 40 HD2 -0.70 -0.00 -0.14 -0.04 1.69 0.81 2qz5B1 LYS 40 HD3 -0.33 0.01 -0.12 -0.04 1.68 1.20 2qz5B1 LYS 40 HE2 -0.75 -0.01 -0.08 -0.04 2.99 2.11 2qz5B1 LYS 40 HE3 -1.03 0.01 -0.11 -0.04 2.99 1.82 2qz5B1 ILE 41 H 0.14 0.41 0.27 -0.55 8.25 8.52 2qz5B1 ILE 41 HA 0.15 0.20 1.06 -0.75 4.18 4.85 2qz5B1 ILE 41 HB 0.11 -0.02 -0.16 -0.04 1.89 1.79 2qz5B1 ILE 41 HG12 -0.17 0.16 -0.39 -0.04 1.49 1.05 2qz5B1 ILE 41 HG13 -0.04 -0.03 -0.11 -0.04 1.21 0.99 2qz5B1 ILE 41 HG23 0.22 0.02 -0.05 -0.04 0.93 1.08 2qz5B1 ILE 41 HD13 -0.15 -0.02 -0.16 -0.04 0.88 0.51 2qz5B1 GLY 42 H 0.04 0.70 0.10 -0.55 8.43 8.73 2qz5B1 GLY 42 HA2 -0.81 0.29 0.80 -0.51 4.01 3.78 2qz5B1 GLY 42 HA3 -0.38 -0.12 0.29 -0.51 4.01 3.30 2qz5B1 LEU 43 H -0.45 0.58 0.17 -0.55 8.37 8.11 2qz5B1 LEU 43 HA -0.26 0.10 0.48 -0.75 4.35 3.92 2qz5B1 LEU 43 HB2 -0.27 -0.04 -0.19 -0.04 1.64 1.10 2qz5B1 LEU 43 HB3 -0.25 -0.10 -0.10 -0.04 1.64 1.15 2qz5B1 LEU 43 HG -0.43 0.04 -0.69 -0.04 1.64 0.52 2qz5B1 LEU 43 HD13 -0.86 -0.00 -0.19 -0.04 0.93 -0.16 2qz5B1 LEU 43 HD23 -0.32 0.04 0.00 -0.04 0.89 0.58 2qz5B1 LYS 44 H -0.16 0.19 0.10 -0.55 8.42 7.99 2qz5B1 LYS 44 HA -0.12 0.08 0.44 -0.75 4.32 3.96 2qz5B1 LYS 44 HB2 -0.09 -0.01 0.12 -0.04 1.87 1.85 2qz5B1 LYS 44 HB3 -0.07 0.05 0.02 -0.04 1.79 1.75 2qz5B1 LYS 44 HG2 -0.09 0.00 0.04 -0.04 1.46 1.37 2qz5B1 LYS 44 HG3 -0.12 -0.03 0.07 -0.04 1.46 1.34 2qz5B1 LYS 44 HD2 -0.07 0.06 0.04 -0.04 1.69 1.68 2qz5B1 LYS 44 HD3 -0.06 0.02 0.03 -0.04 1.68 1.63 2qz5B1 LYS 44 HE2 -0.07 -0.03 0.04 -0.04 2.99 2.88 2qz5B1 LYS 44 HE3 -0.09 -0.01 0.05 -0.04 2.99 2.90 2qz5B1 ASP 45 H -0.11 0.07 -0.15 -0.55 8.40 7.67 2qz5B1 ASP 45 HA -0.05 0.24 0.76 -0.75 4.63 4.83 2qz5B1 ASP 45 HB2 -0.03 0.03 0.11 -0.04 2.71 2.79 2qz5B1 ASP 45 HB3 -0.04 -0.00 -0.01 -0.04 2.70 2.61 2qz5B1 ALA 46 H -0.11 0.37 -0.63 -0.55 8.40 7.49 2qz5B1 ALA 46 HA -0.10 -0.02 0.17 -0.75 4.34 3.63 2qz5B1 ALA 46 HB3 -0.09 0.06 -0.35 -0.04 1.41 0.99 2qz5B1 GLY 47 H -0.00 0.37 0.07 -0.55 8.43 8.32 2qz5B1 GLY 47 HA2 0.04 0.03 0.29 -0.51 4.01 3.86 2qz5B1 GLY 47 HA3 0.02 0.00 0.32 -0.51 4.01 3.85 2qz5B1 GLN 48 H 0.00 0.42 -0.91 -0.55 8.47 7.44 2qz5B1 GLN 48 HA 0.03 0.14 0.79 -0.75 4.36 4.57 2qz5B1 GLN 48 HB2 0.00 0.13 0.04 -0.04 2.15 2.29 2qz5B1 GLN 48 HB3 0.03 -0.08 0.09 -0.04 2.02 2.01 2qz5B1 GLN 48 HG2 0.01 0.01 -0.12 -0.04 2.40 2.26 2qz5B1 GLN 48 HG3 -0.00 -0.06 -0.22 -0.04 2.39 2.07 2qz5B1 GLN 48 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 2qz5B1 GLN 48 HE22 -0.02 0.03 0.01 -0.04 7.69 7.68 2qz5B1 CYS 49 H 0.04 0.55 0.10 -0.55 8.50 8.64 2qz5B1 CYS 49 HA 0.10 -0.01 0.51 -0.75 4.58 4.43 2qz5B1 CYS 49 HB2 0.18 0.06 0.07 -0.04 2.97 3.24 2qz5B1 CYS 49 HB3 0.12 -0.04 -0.08 -0.04 2.97 2.93 2qz5B1 ILE 50 H 0.24 0.17 0.21 -0.55 8.25 8.32 2qz5B1 ILE 50 HA 0.12 0.18 0.87 -0.75 4.18 4.60 2qz5B1 ILE 50 HB 0.26 0.12 0.23 -0.04 1.89 2.46 2qz5B1 ILE 50 HG12 0.14 -0.05 0.03 -0.04 1.49 1.57 2qz5B1 ILE 50 HG13 0.11 0.04 -0.05 -0.04 1.21 1.26 2qz5B1 ILE 50 HG23 0.16 -0.01 -0.08 -0.04 0.93 0.96 2qz5B1 ILE 50 HD13 0.11 -0.04 -0.01 -0.04 0.88 0.91 2qz5B1 ASP 51 H 0.09 0.15 0.12 -0.55 8.40 8.22 2qz5B1 ASP 51 HA 0.07 0.04 0.31 -0.75 4.63 4.29 2qz5B1 ASP 51 HB2 0.13 0.02 -0.06 -0.04 2.71 2.75 2qz5B1 ASP 51 HB3 0.05 0.05 0.11 -0.04 2.70 2.87 2qz5B1 PRO 52 HA -0.07 0.37 0.78 -0.51 4.44 5.01 2qz5B1 PRO 52 HB2 -0.01 -0.02 -0.07 -0.04 2.28 2.13 2qz5B1 PRO 52 HB3 0.11 -0.04 -0.08 -0.04 2.02 1.96 2qz5B1 PRO 52 HG2 0.01 0.06 0.08 -0.04 2.03 2.13 2qz5B1 PRO 52 HG3 0.11 0.05 -0.03 -0.04 2.03 2.12 2qz5B1 PRO 52 HD2 0.06 0.01 0.06 -0.04 3.68 3.76 2qz5B1 PRO 52 HD3 0.11 0.18 -0.33 -0.04 3.65 3.57 2qz5B1 TYR 53 H -0.22 0.59 0.41 -0.55 8.29 8.52 2qz5B1 TYR 53 HA 0.45 0.14 0.55 -0.75 4.56 4.95 2qz5B1 TYR 53 HB2 0.13 0.11 -0.06 -0.04 3.06 3.21 2qz5B1 TYR 53 HB3 0.10 0.02 -0.36 -0.04 2.98 2.70 2qz5B1 TYR 53 HD2 0.03 0.10 -0.15 -0.04 7.15 7.09 2qz5B1 TYR 53 HE2 0.03 -0.05 -0.17 -0.04 6.85 6.62 2qz5B1 ILE 54 H 0.20 0.20 0.16 -0.55 8.25 8.26 2qz5B1 ILE 54 HA -0.12 0.39 1.13 -0.75 4.18 4.82 2qz5B1 ILE 54 HB -0.22 -0.02 0.01 -0.04 1.89 1.61 2qz5B1 ILE 54 HG12 0.09 0.01 -0.25 -0.04 1.49 1.30 2qz5B1 ILE 54 HG13 -0.21 -0.04 -0.48 -0.04 1.21 0.43 2qz5B1 ILE 54 HG23 0.13 -0.03 -0.24 -0.04 0.93 0.75 2qz5B1 ILE 54 HD13 -0.39 -0.01 -0.19 -0.04 0.88 0.25 2qz5B1 THR 55 H 0.01 0.58 0.39 -0.55 8.28 8.71 2qz5B1 THR 55 HA 0.09 0.24 1.01 -0.75 4.39 4.97 2qz5B1 THR 55 HB 0.05 -0.10 0.15 -0.04 4.32 4.38 2qz5B1 THR 55 HG23 0.06 -0.01 -0.21 -0.04 1.22 1.02 2qz5B1 VAL 56 H 0.03 0.87 0.38 -0.55 8.24 8.97 2qz5B1 VAL 56 HA -0.15 0.41 1.19 -0.75 4.13 4.83 2qz5B1 VAL 56 HB -0.04 -0.04 0.14 -0.04 2.12 2.14 2qz5B1 VAL 56 HG13 -0.32 0.02 -0.07 -0.04 0.97 0.56 2qz5B1 VAL 56 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.70 2qz5B1 SER 57 H -0.03 0.46 0.30 -0.55 8.46 8.64 2qz5B1 SER 57 HA -0.04 0.23 0.81 -0.75 4.49 4.74 2qz5B1 SER 57 HB2 -0.16 -0.02 -0.00 -0.04 3.95 3.73 2qz5B1 SER 57 HB3 -0.09 0.05 -0.06 -0.04 3.93 3.78 2qz5B1 VAL 58 H -0.04 0.23 0.14 -0.55 8.24 8.02 2qz5B1 VAL 58 HA 0.11 0.35 1.02 -0.75 4.13 4.85 2qz5B1 VAL 58 HB 0.00 -0.07 0.06 -0.04 2.12 2.07 2qz5B1 VAL 58 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 2qz5B1 VAL 58 HG23 -0.00 0.01 -0.24 -0.04 0.95 0.67 2qz5B1 LYS 59 H 0.18 0.53 0.27 -0.55 8.42 8.85 2qz5B1 LYS 59 HA -0.03 0.34 0.89 -0.75 4.32 4.77 2qz5B1 LYS 59 HB2 0.05 0.07 -0.07 -0.04 1.87 1.88 2qz5B1 LYS 59 HB3 -0.07 -0.13 -0.26 -0.04 1.79 1.29 2qz5B1 LYS 59 HG2 -0.25 -0.01 -0.81 -0.04 1.46 0.35 2qz5B1 LYS 59 HG3 -0.27 -0.15 -0.57 -0.04 1.46 0.43 2qz5B1 LYS 59 HD2 -0.90 -0.05 -0.16 -0.04 1.69 0.54 2qz5B1 LYS 59 HD3 -0.46 0.31 -0.35 -0.04 1.68 1.15 2qz5B1 LYS 59 HE2 -1.89 0.00 -0.06 -0.04 2.99 1.00 2qz5B1 LYS 59 HE3 -0.65 -0.06 -0.09 -0.04 2.99 2.15 2qz5B1 ASP 60 H -0.01 0.30 0.14 -0.55 8.40 8.28 2qz5B1 ASP 60 HA 0.04 0.17 0.53 -0.75 4.63 4.62 2qz5B1 ASP 60 HB2 0.01 -0.15 0.16 -0.04 2.71 2.69 2qz5B1 ASP 60 HB3 0.01 0.07 0.07 -0.04 2.70 2.81 2qz5B1 LEU 61 H 0.03 0.08 0.06 -0.55 8.37 7.99 2qz5B1 LEU 61 HA 0.04 0.24 0.40 -0.75 4.35 4.27 2qz5B1 LEU 61 HB2 0.01 -0.08 0.08 -0.04 1.64 1.61 2qz5B1 LEU 61 HB3 0.02 0.07 0.08 -0.04 1.64 1.76 2qz5B1 LEU 61 HG 0.03 -0.13 0.10 -0.04 1.64 1.59 2qz5B1 LEU 61 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 2qz5B1 LEU 61 HD23 0.03 0.04 0.07 -0.04 0.89 0.99 2qz5B1 ASN 62 H 0.00 -0.04 -0.42 -0.55 8.53 7.52 2qz5B1 ASN 62 HA -0.00 0.22 0.64 -0.75 4.76 4.86 2qz5B1 ASN 62 HB2 -0.01 -0.06 0.01 -0.04 2.88 2.77 2qz5B1 ASN 62 HB3 -0.02 0.04 0.10 -0.04 2.79 2.88 2qz5B1 ASN 62 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 2qz5B1 ASN 62 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 2qz5B1 GLY 63 H 0.01 0.66 -0.60 -0.55 8.43 7.95 2qz5B1 GLY 63 HA2 -0.02 0.22 0.08 -0.51 4.01 3.78 2qz5B1 GLY 63 HA3 -0.02 -0.09 0.04 -0.51 4.01 3.44 2qz5B1 ILE 64 H -0.05 -0.09 -0.34 -0.55 8.25 7.22 2qz5B1 ILE 64 HA -0.13 0.19 0.88 -0.75 4.18 4.36 2qz5B1 ILE 64 HB -0.05 -0.13 0.02 -0.04 1.89 1.70 2qz5B1 ILE 64 HG12 -0.06 0.04 -0.06 -0.04 1.49 1.37 2qz5B1 ILE 64 HG13 -0.05 0.17 -0.32 -0.04 1.21 0.97 2qz5B1 ILE 64 HG23 -0.06 0.08 -0.05 -0.04 0.93 0.86 2qz5B1 ILE 64 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 2qz5B1 ASP 65 H -0.17 0.11 0.14 -0.55 8.40 7.94 2qz5B1 ASP 65 HA -0.14 0.16 0.47 -0.75 4.63 4.37 2qz5B1 ASP 65 HB2 -0.12 -0.03 0.17 -0.04 2.71 2.69 2qz5B1 ASP 65 HB3 -0.10 0.10 0.13 -0.04 2.70 2.80 2qz5B1 LEU 66 H -0.05 0.62 0.44 -0.55 8.37 8.84 2qz5B1 LEU 66 HA -0.02 0.14 0.85 -0.75 4.35 4.57 2qz5B1 LEU 66 HB2 -0.00 0.06 -0.04 -0.04 1.64 1.61 2qz5B1 LEU 66 HB3 0.00 0.01 0.14 -0.04 1.64 1.75 2qz5B1 LEU 66 HG -0.01 0.07 -0.08 -0.04 1.64 1.58 2qz5B1 LEU 66 HD13 0.02 -0.05 -0.12 -0.04 0.93 0.74 2qz5B1 LEU 66 HD23 0.00 0.00 0.09 -0.04 0.89 0.94 2qz5B1 THR 67 H -0.04 0.23 0.19 -0.55 8.28 8.11 2qz5B1 THR 67 HA -0.01 0.11 0.46 -0.75 4.39 4.19 2qz5B1 THR 67 HB -0.01 0.14 0.19 -0.04 4.32 4.60 2qz5B1 THR 67 HG23 -0.00 -0.04 -0.34 -0.04 1.22 0.81 2qz5B1 PRO 68 HA -0.03 0.04 0.59 -0.51 4.44 4.53 2qz5B1 PRO 68 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 2qz5B1 PRO 68 HB3 -0.01 0.05 0.15 -0.04 2.02 2.16 2qz5B1 PRO 68 HG2 -0.01 0.05 0.10 -0.04 2.03 2.14 2qz5B1 PRO 68 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 2qz5B1 PRO 68 HD2 -0.01 0.14 0.26 -0.04 3.68 4.04 2qz5B1 PRO 68 HD3 -0.01 0.10 0.16 -0.04 3.65 3.87 2qz5B1 VAL 69 H -0.03 0.08 0.25 -0.55 8.24 7.99 2qz5B1 VAL 69 HA -0.03 0.18 0.85 -0.75 4.13 4.37 2qz5B1 VAL 69 HB -0.02 -0.02 0.14 -0.04 2.12 2.18 2qz5B1 VAL 69 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 2qz5B1 VAL 69 HG23 -0.09 -0.02 0.07 -0.04 0.95 0.86 2qz5B1 GLN 70 H 0.00 0.65 0.38 -0.55 8.47 8.96 2qz5B1 GLN 70 HA 0.03 0.29 1.11 -0.75 4.36 5.03 2qz5B1 GLN 70 HB2 0.02 -0.05 0.12 -0.04 2.15 2.20 2qz5B1 GLN 70 HB3 0.04 -0.02 -0.05 -0.04 2.02 1.94 2qz5B1 GLN 70 HG2 0.01 0.15 -0.07 -0.04 2.40 2.45 2qz5B1 GLN 70 HG3 0.00 0.06 -0.24 -0.04 2.39 2.17 2qz5B1 GLN 70 HE21 0.01 0.51 0.13 -0.04 6.97 7.58 2qz5B1 GLN 70 HE22 0.00 -0.04 0.02 -0.04 7.69 7.63 2qz5B1 ASP 71 H 0.06 0.21 0.09 -0.55 8.40 8.21 2qz5B1 ASP 71 HA 0.17 0.26 1.09 -0.75 4.63 5.40 2qz5B1 ASP 71 HB2 0.08 -0.06 0.09 -0.04 2.71 2.78 2qz5B1 ASP 71 HB3 0.18 0.18 -0.03 -0.04 2.70 2.99 2qz5B1 THR 72 H 0.22 0.72 0.34 -0.55 8.28 9.01 2qz5B1 THR 72 HA 0.12 0.03 0.55 -0.75 4.39 4.33 2qz5B1 THR 72 HB 0.24 0.13 0.11 -0.04 4.32 4.76 2qz5B1 THR 72 HG23 0.06 0.01 -0.03 -0.04 1.22 1.22 2qz5B1 PRO 73 HA 0.02 0.15 0.40 -0.51 4.44 4.50 2qz5B1 PRO 73 HB2 0.07 0.14 0.01 -0.04 2.28 2.46 2qz5B1 PRO 73 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 2qz5B1 PRO 73 HG2 0.06 0.05 0.09 -0.04 2.03 2.19 2qz5B1 PRO 73 HG3 0.05 -0.07 0.09 -0.04 2.03 2.06 2qz5B1 PRO 73 HD2 0.15 0.13 0.17 -0.04 3.68 4.08 2qz5B1 PRO 73 HD3 0.10 0.05 0.25 -0.04 3.65 4.01 2qz5B1 VAL 74 H 0.01 0.17 0.09 -0.55 8.24 7.96 2qz5B1 VAL 74 HA 0.14 0.19 0.32 -0.75 4.13 4.03 2qz5B1 VAL 74 HB 0.00 -0.02 0.07 -0.04 2.12 2.13 2qz5B1 VAL 74 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.73 2qz5B1 VAL 74 HG23 -0.02 0.04 -0.06 -0.04 0.95 0.86 2qz5B1 ALA 75 H -0.03 0.53 0.14 -0.55 8.40 8.51 2qz5B1 ALA 75 HA -0.08 0.12 0.89 -0.75 4.34 4.51 2qz5B1 ALA 75 HB3 -0.69 0.10 0.10 -0.04 1.41 0.88 2qz5B1 SER 76 H -0.03 0.19 -0.03 -0.55 8.46 8.03 2qz5B1 SER 76 HA -0.02 0.22 0.70 -0.75 4.49 4.63 2qz5B1 SER 76 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 2qz5B1 SER 76 HB3 -0.01 0.00 0.07 -0.04 3.93 3.96 2qz5B1 ARG 77 H -0.06 0.25 -0.37 -0.55 8.46 7.73 2qz5B1 ARG 77 HA -0.01 0.15 0.91 -0.75 4.34 4.63 2qz5B1 ARG 77 HB2 -0.02 -0.01 0.05 -0.04 1.90 1.87 2qz5B1 ARG 77 HB3 0.00 0.06 0.18 -0.04 1.80 2.00 2qz5B1 ARG 77 HG2 -0.12 -0.06 -0.19 -0.04 1.67 1.27 2qz5B1 ARG 77 HG3 -0.06 0.03 0.02 -0.04 1.67 1.62 2qz5B1 ARG 77 HD2 -0.13 -0.03 -0.04 -0.04 3.22 2.98 2qz5B1 ARG 77 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.11 2qz5B1 LYS 78 H 0.02 0.32 0.15 -0.55 8.42 8.36 2qz5B1 LYS 78 HA 0.16 0.08 1.02 -0.75 4.32 4.82 2qz5B1 LYS 78 HB2 0.07 0.07 0.02 -0.04 1.87 1.99 2qz5B1 LYS 78 HB3 0.05 0.01 -0.08 -0.04 1.79 1.74 2qz5B1 LYS 78 HG2 0.03 0.02 -0.09 -0.04 1.46 1.38 2qz5B1 LYS 78 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.40 2qz5B1 LYS 78 HD2 0.06 -0.01 -0.06 -0.04 1.69 1.63 2qz5B1 LYS 78 HD3 0.05 0.00 -0.04 -0.04 1.68 1.65 2qz5B1 LYS 78 HE2 0.04 -0.08 0.03 -0.04 2.99 2.94 2qz5B1 LYS 78 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 2qz5B1 GLU 79 H 0.14 0.77 0.30 -0.55 8.60 9.26 2qz5B1 GLU 79 HA 0.05 0.21 0.81 -0.75 4.29 4.61 2qz5B1 GLU 79 HB2 0.18 -0.14 0.12 -0.04 2.09 2.21 2qz5B1 GLU 79 HB3 0.09 -0.09 0.22 -0.04 1.99 2.17 2qz5B1 GLU 79 HG2 0.03 0.09 -0.11 -0.04 2.34 2.31 2qz5B1 GLU 79 HG3 0.19 0.03 -0.22 -0.04 2.34 2.30 2qz5B1 ASP 80 H 0.06 0.14 0.19 -0.55 8.40 8.23 2qz5B1 ASP 80 HA 0.01 0.14 0.56 -0.75 4.63 4.59 2qz5B1 ASP 80 HB2 0.02 -0.03 0.15 -0.04 2.71 2.80 2qz5B1 ASP 80 HB3 0.00 0.08 0.08 -0.04 2.70 2.82 2qz5B1 THR 81 H 0.05 0.04 0.05 -0.55 8.28 7.87 2qz5B1 THR 81 HA -0.15 0.41 1.09 -0.75 4.39 4.99 2qz5B1 THR 81 HB -0.33 -0.05 0.18 -0.04 4.32 4.08 2qz5B1 THR 81 HG23 -0.08 0.01 -0.03 -0.04 1.22 1.08 2qz5B1 TYR 82 H 0.07 0.12 -0.27 -0.55 8.29 7.66 2qz5B1 TYR 82 HA -0.06 0.39 0.71 -0.75 4.56 4.84 2qz5B1 TYR 82 HB2 0.05 -0.12 -0.09 -0.04 3.06 2.86 2qz5B1 TYR 82 HB3 -0.21 0.04 -0.15 -0.04 2.98 2.61 2qz5B1 TYR 82 HD2 -0.08 -0.11 -0.32 -0.04 7.15 6.60 2qz5B1 TYR 82 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.70 2qz5B1 VAL 83 H 0.08 0.44 0.24 -0.55 8.24 8.45 2qz5B1 VAL 83 HA 0.12 0.15 1.02 -0.75 4.13 4.66 2qz5B1 VAL 83 HB 0.12 0.03 -0.07 -0.04 2.12 2.17 2qz5B1 VAL 83 HG13 0.34 -0.03 0.00 -0.04 0.97 1.25 2qz5B1 VAL 83 HG23 -0.14 0.02 -0.17 -0.04 0.95 0.63 2qz5B1 HIS 84 H 0.19 0.92 0.36 -0.55 8.41 9.34 2qz5B1 HIS 84 HA 0.11 0.04 1.04 -0.75 4.63 5.06 2qz5B1 HIS 84 HB2 -0.02 0.08 0.12 -0.04 3.26 3.40 2qz5B1 HIS 84 HB3 0.01 0.01 -0.02 -0.04 3.20 3.16 2qz5B1 HIS 84 HD2 -0.02 0.02 -0.08 -0.04 6.97 6.85 2qz5B1 HIS 84 HE1 -0.00 -0.07 -0.18 -0.04 7.75 7.46 2qz5B1 PHE 85 H 0.30 0.50 0.27 -0.55 8.34 8.86 2qz5B1 PHE 85 HA 0.11 0.19 0.94 -0.75 4.62 5.10 2qz5B1 PHE 85 HB2 0.09 0.02 -0.07 -0.04 3.15 3.16 2qz5B1 PHE 85 HB3 0.10 -0.06 -0.00 -0.04 3.06 3.06 2qz5B1 PHE 85 HD2 0.11 0.02 -0.15 -0.04 7.28 7.22 2qz5B1 PHE 85 HE2 0.21 -0.00 -0.12 -0.04 7.38 7.43 2qz5B1 PHE 85 HZ 0.15 -0.03 -0.37 -0.04 7.32 7.03 2qz5B1 ASN 86 H 0.23 0.29 0.46 -0.55 8.53 8.96 2qz5B1 ASN 86 HA 0.12 -0.06 0.34 -0.75 4.76 4.41 2qz5B1 ASN 86 HB2 0.09 0.15 0.04 -0.04 2.88 3.12 2qz5B1 ASN 86 HB3 0.07 -0.07 0.17 -0.04 2.79 2.93 2qz5B1 ASN 86 HD21 0.12 -0.04 -0.00 -0.04 7.03 7.07 2qz5B1 ASN 86 HD22 0.08 -0.03 0.06 -0.04 7.74 7.81 2qz5B1 VAL 87 H 0.19 0.30 -0.12 -0.55 8.24 8.05 2qz5B1 VAL 87 HA 0.10 0.17 0.92 -0.75 4.13 4.57 2qz5B1 VAL 87 HB 0.19 0.14 -0.07 -0.04 2.12 2.35 2qz5B1 VAL 87 HG13 0.21 -0.03 -0.04 -0.04 0.97 1.06 2qz5B1 VAL 87 HG23 0.11 0.02 -0.05 -0.04 0.95 0.99 2qz5B1 ASP 88 H 0.07 0.18 0.14 -0.55 8.40 8.24 2qz5B1 ASP 88 HA 0.08 0.20 0.89 -0.75 4.63 5.05 2qz5B1 ASP 88 HB2 0.06 -0.02 0.04 -0.04 2.71 2.74 2qz5B1 ASP 88 HB3 0.07 0.02 -0.13 -0.04 2.70 2.62 2qz5B1 ILE 89 H 0.09 0.79 0.36 -0.55 8.25 8.94 2qz5B1 ILE 89 HA 0.06 0.17 0.87 -0.75 4.18 4.53 2qz5B1 ILE 89 HB 0.06 0.02 0.02 -0.04 1.89 1.95 2qz5B1 ILE 89 HG12 0.13 0.19 0.13 -0.04 1.49 1.90 2qz5B1 ILE 89 HG13 0.08 -0.08 -0.31 -0.04 1.21 0.86 2qz5B1 ILE 89 HG23 0.09 0.02 -0.21 -0.04 0.93 0.79 2qz5B1 ILE 89 HD13 0.11 -0.01 -0.12 -0.04 0.88 0.82 2qz5B1 GLU 90 H 0.04 0.27 0.11 -0.55 8.60 8.47 2qz5B1 GLU 90 HA 0.06 0.11 0.96 -0.75 4.29 4.66 2qz5B1 GLU 90 HB2 0.02 0.14 -0.13 -0.04 2.09 2.08 2qz5B1 GLU 90 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 2qz5B1 GLU 90 HG2 0.04 0.01 -0.16 -0.04 2.34 2.19 2qz5B1 GLU 90 HG3 0.02 -0.07 -0.11 -0.04 2.34 2.15 2qz5B1 LEU 91 H 0.02 0.65 0.33 -0.55 8.37 8.82 2qz5B1 LEU 91 HA 0.00 0.04 0.49 -0.75 4.35 4.13 2qz5B1 LEU 91 HB2 0.01 0.05 0.16 -0.04 1.64 1.82 2qz5B1 LEU 91 HB3 -0.02 -0.05 0.18 -0.04 1.64 1.71 2qz5B1 LEU 91 HG -0.00 -0.01 -0.05 -0.04 1.64 1.54 2qz5B1 LEU 91 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 2qz5B1 LEU 91 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 2qz5B1 GLN 92 H -0.01 0.15 0.12 -0.55 8.47 8.18 2qz5B1 GLN 92 HA -0.03 0.15 0.63 -0.75 4.36 4.36 2qz5B1 GLN 92 HB2 -0.01 -0.01 0.20 -0.04 2.15 2.30 2qz5B1 GLN 92 HB3 -0.01 -0.02 0.25 -0.04 2.02 2.21 2qz5B1 GLN 92 HG2 -0.00 0.06 0.04 -0.04 2.40 2.46 2qz5B1 GLN 92 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.37 2qz5B1 GLN 92 HE21 0.00 0.24 -0.36 -0.04 6.97 6.81 2qz5B1 GLN 92 HE22 0.00 0.29 -0.20 -0.04 7.69 7.74 2qz5B1 LYS 93 H -0.06 0.32 -0.65 -0.55 8.42 7.48 2qz5B1 LYS 93 HA 0.03 0.03 0.46 -0.75 4.32 4.10 2qz5B1 LYS 93 HB2 0.01 0.05 -0.35 -0.04 1.87 1.54 2qz5B1 LYS 93 HB3 0.02 -0.06 -0.15 -0.04 1.79 1.55 2qz5B1 LYS 93 HG2 0.03 0.08 0.04 -0.04 1.46 1.57 2qz5B1 LYS 93 HG3 0.06 -0.03 0.06 -0.04 1.46 1.50 2qz5B1 LYS 93 HD2 0.05 -0.10 0.17 -0.04 1.69 1.76 2qz5B1 LYS 93 HD3 0.02 0.11 0.22 -0.04 1.68 1.99 2qz5B1 LYS 93 HE2 0.02 -0.05 0.12 -0.04 2.99 3.03 2qz5B1 LYS 93 HE3 0.02 0.05 0.15 -0.04 2.99 3.17 2qz5B1 HIS 94 H 0.21 0.13 0.08 -0.55 8.41 8.29 2qz5B1 HIS 94 HA 0.02 0.14 0.55 -0.75 4.63 4.58 2qz5B1 HIS 94 HB2 0.02 0.00 0.08 -0.04 3.26 3.32 2qz5B1 HIS 94 HB3 0.02 -0.15 0.05 -0.04 3.20 3.07 2qz5B1 HIS 94 HD2 0.03 -0.09 -0.38 -0.04 6.97 6.49 2qz5B1 HIS 94 HE1 0.02 0.07 -0.08 -0.04 7.75 7.72 2qz5B1 VAL 95 H 0.06 0.48 0.33 -0.55 8.24 8.55 2qz5B1 VAL 95 HA 0.03 0.10 0.27 -0.75 4.13 3.78 2qz5B1 VAL 95 HB 0.04 -0.10 0.12 -0.04 2.12 2.14 2qz5B1 VAL 95 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 2qz5B1 VAL 95 HG23 0.01 0.05 0.01 -0.04 0.95 0.98 2qz5B1 GLU 96 H 0.07 -0.01 -0.10 -0.55 8.60 8.01 2qz5B1 GLU 96 HA 0.03 0.07 0.34 -0.75 4.29 3.98 2qz5B1 GLU 96 HB2 0.03 -0.01 0.03 -0.04 2.09 2.10 2qz5B1 GLU 96 HB3 0.02 0.03 0.13 -0.04 1.99 2.13 2qz5B1 GLU 96 HG2 0.02 0.14 0.08 -0.04 2.34 2.53 2qz5B1 GLU 96 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2qz5B1 LYS 97 H 0.07 0.68 -0.72 -0.55 8.42 7.90 2qz5B1 LYS 97 HA 0.03 0.16 0.90 -0.75 4.32 4.65 2qz5B1 LYS 97 HB2 0.08 0.03 0.10 -0.04 1.87 2.05 2qz5B1 LYS 97 HB3 0.05 -0.03 0.21 -0.04 1.79 1.97 2qz5B1 LYS 97 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 2qz5B1 LYS 97 HG3 0.03 -0.05 -0.22 -0.04 1.46 1.17 2qz5B1 LYS 97 HD2 0.05 -0.07 0.00 -0.04 1.69 1.63 2qz5B1 LYS 97 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 2qz5B1 LYS 97 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.92 2qz5B1 LYS 97 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 2qz5B1 LEU 98 H 0.03 0.31 -0.30 -0.55 8.37 7.87 2qz5B1 LEU 98 HA 0.03 0.12 0.91 -0.75 4.35 4.65 2qz5B1 LEU 98 HB2 0.03 0.06 0.03 -0.04 1.64 1.72 2qz5B1 LEU 98 HB3 0.03 -0.06 -0.06 -0.04 1.64 1.51 2qz5B1 LEU 98 HG 0.04 0.08 -0.48 -0.04 1.64 1.23 2qz5B1 LEU 98 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 2qz5B1 LEU 98 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 2qz5B1 THR 99 H 0.02 0.14 0.09 -0.55 8.28 7.98 2qz5B1 THR 99 HA 0.02 0.07 0.40 -0.75 4.39 4.12 2qz5B1 THR 99 HB 0.02 -0.09 0.05 -0.04 4.32 4.26 2qz5B1 THR 99 HG23 0.01 0.04 0.06 -0.04 1.22 1.29 2qz5B1 LYS 100 H 0.02 0.13 0.21 -0.55 8.42 8.22 2qz5B1 LYS 100 HA 0.02 0.14 0.37 -0.75 4.32 4.10 2qz5B1 LYS 100 HB2 0.02 0.03 0.18 -0.04 1.87 2.06 2qz5B1 LYS 100 HB3 0.02 -0.05 0.10 -0.04 1.79 1.81 2qz5B1 GLY 101 H 0.03 -0.06 -0.49 -0.55 8.43 7.35 2qz5B1 GLY 101 HA2 0.04 0.24 0.94 -0.51 4.01 4.72 2qz5B1 GLY 101 HA3 0.03 -0.09 0.33 -0.51 4.01 3.77 2qz5B1 ALA 102 H 0.04 0.71 -0.07 -0.55 8.40 8.53 2qz5B1 ALA 102 HA 0.07 0.20 0.54 -0.75 4.34 4.39 2qz5B1 ALA 102 HB3 0.05 -0.04 -0.02 -0.04 1.41 1.36 2qz5B1 ALA 103 H 0.14 0.50 0.36 -0.55 8.40 8.85 2qz5B1 ALA 103 HA 0.10 0.16 0.83 -0.75 4.34 4.68 2qz5B1 ALA 103 HB3 0.11 0.01 -0.13 -0.04 1.41 1.36 2qz5B1 ILE 104 H 0.08 0.66 0.28 -0.55 8.25 8.72 2qz5B1 ILE 104 HA 0.09 0.26 1.12 -0.75 4.18 4.90 2qz5B1 ILE 104 HB 0.13 -0.08 0.16 -0.04 1.89 2.06 2qz5B1 ILE 104 HG12 0.04 0.01 -0.15 -0.04 1.49 1.36 2qz5B1 ILE 104 HG13 0.07 0.01 -0.13 -0.04 1.21 1.12 2qz5B1 ILE 104 HG23 -0.21 0.02 -0.09 -0.04 0.93 0.61 2qz5B1 ILE 104 HD13 0.07 -0.00 -0.10 -0.04 0.88 0.80 2qz5B1 PHE 105 H 0.31 0.50 0.32 -0.55 8.34 8.91 2qz5B1 PHE 105 HA 0.30 0.34 1.10 -0.75 4.62 5.60 2qz5B1 PHE 105 HB2 0.22 -0.08 0.03 -0.04 3.15 3.28 2qz5B1 PHE 105 HB3 0.25 -0.03 -0.05 -0.04 3.06 3.19 2qz5B1 PHE 105 HD2 0.16 0.01 -0.17 -0.04 7.28 7.25 2qz5B1 PHE 105 HE2 -0.08 0.05 -0.18 -0.04 7.38 7.13 2qz5B1 PHE 105 HZ -0.18 0.11 -0.17 -0.04 7.32 7.04 2qz5B1 PHE 106 H 0.51 0.51 0.34 -0.55 8.34 9.14 2qz5B1 PHE 106 HA 0.14 0.34 0.94 -0.75 4.62 5.29 2qz5B1 PHE 106 HB2 0.10 -0.08 0.15 -0.04 3.15 3.28 2qz5B1 PHE 106 HB3 0.06 -0.01 -0.03 -0.04 3.06 3.03 2qz5B1 PHE 106 HD2 0.04 0.05 -0.21 -0.04 7.28 7.12 2qz5B1 PHE 106 HE2 0.02 -0.00 -0.18 -0.04 7.38 7.18 2qz5B1 PHE 106 HZ 0.03 -0.03 -0.17 -0.04 7.32 7.11 2qz5B1 GLU 107 H 0.17 0.72 0.35 -0.55 8.60 9.29 2qz5B1 GLU 107 HA 0.28 0.22 1.21 -0.75 4.29 5.24 2qz5B1 GLU 107 HB2 0.10 -0.05 0.16 -0.04 2.09 2.25 2qz5B1 GLU 107 HB3 0.10 0.06 -0.00 -0.04 1.99 2.11 2qz5B1 GLU 107 HG2 0.16 0.01 -0.09 -0.04 2.34 2.38 2qz5B1 GLU 107 HG3 0.25 -0.04 -0.20 -0.04 2.34 2.31 2qz5B1 PHE 108 H 0.30 0.43 0.29 -0.55 8.34 8.81 2qz5B1 PHE 108 HA 0.00 0.22 0.72 -0.75 4.62 4.81 2qz5B1 PHE 108 HB2 0.06 -0.01 0.01 -0.04 3.15 3.17 2qz5B1 PHE 108 HB3 0.07 -0.14 0.17 -0.04 3.06 3.12 2qz5B1 PHE 108 HD2 0.12 -0.10 -0.18 -0.04 7.28 7.08 2qz5B1 PHE 108 HE2 0.03 -0.01 -0.16 -0.04 7.38 7.20 2qz5B1 PHE 108 HZ 0.03 0.05 -0.11 -0.04 7.32 7.25 2qz5B1 LYS 109 H -0.64 0.74 0.47 -0.55 8.42 8.42 2qz5B1 LYS 109 HA -0.02 0.20 1.12 -0.75 4.32 4.87 2qz5B1 LYS 109 HB2 -1.02 0.03 -0.01 -0.04 1.87 0.83 2qz5B1 LYS 109 HB3 -0.14 0.01 -0.03 -0.04 1.79 1.59 2qz5B1 LYS 109 HG2 -0.08 -0.05 -0.26 -0.04 1.46 1.03 2qz5B1 LYS 109 HG3 -0.26 0.02 -0.49 -0.04 1.46 0.69 2qz5B1 LYS 109 HD2 -0.31 0.03 -0.16 -0.04 1.69 1.21 2qz5B1 LYS 109 HD3 -0.01 0.00 -0.17 -0.04 1.68 1.46 2qz5B1 LYS 109 HE2 0.01 -0.04 -0.12 -0.04 2.99 2.79 2qz5B1 LYS 109 HE3 -0.02 -0.03 -0.11 -0.04 2.99 2.79 2qz5B1 HIS 110 H -0.08 0.41 0.35 -0.55 8.41 8.54 2qz5B1 HIS 110 HA 0.07 0.38 0.59 -0.75 4.63 4.92 2qz5B1 HIS 110 HB2 0.12 0.02 0.06 -0.04 3.26 3.42 2qz5B1 HIS 110 HB3 -0.00 0.01 -0.16 -0.04 3.20 3.01 2qz5B1 HIS 110 HD2 0.19 -0.08 -0.15 -0.04 6.97 6.88 2qz5B1 HIS 110 HE1 0.10 -0.01 -0.09 -0.04 7.75 7.70 2qz5B1 TYR 111 H 0.32 0.83 0.25 -0.55 8.29 9.14 2qz5B1 TYR 111 HA 0.07 0.09 0.75 -0.75 4.56 4.71 2qz5B1 TYR 111 HB2 0.08 0.05 -0.03 -0.04 3.06 3.12 2qz5B1 TYR 111 HB3 0.08 -0.03 0.05 -0.04 2.98 3.04 2qz5B1 TYR 111 HD2 0.06 -0.04 -0.19 -0.04 7.15 6.93 2qz5B1 TYR 111 HE2 0.02 0.00 -0.19 -0.04 6.85 6.64 2qz5B1 LYS 112 H -0.27 0.71 0.28 -0.55 8.42 8.59 2qz5B1 LYS 112 HA -0.13 0.16 0.76 -0.75 4.32 4.36 2qz5B1 LYS 112 HB2 -0.12 0.15 0.23 -0.04 1.87 2.09 2qz5B1 LYS 112 HB3 -0.20 -0.19 0.05 -0.04 1.79 1.41 2qz5B1 LYS 112 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 2qz5B1 LYS 112 HG3 -0.13 0.04 -0.07 -0.04 1.46 1.26 2qz5B1 LYS 112 HD2 0.44 0.04 -0.10 -0.04 1.69 2.03 2qz5B1 LYS 112 HD3 0.13 -0.07 -0.03 -0.04 1.68 1.68 2qz5B1 LYS 112 HE2 0.09 -0.00 -0.05 -0.04 2.99 2.99 2qz5B1 LYS 112 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.86 2qz5B1 PRO 113 HA -0.20 0.10 0.35 -0.51 4.44 4.18 2qz5B1 PRO 113 HB2 -0.03 -0.07 0.11 -0.04 2.28 2.25 2qz5B1 PRO 113 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 2qz5B1 PRO 113 HG2 0.04 0.06 0.12 -0.04 2.03 2.21 2qz5B1 PRO 113 HG3 0.10 0.07 0.08 -0.04 2.03 2.23 2qz5B1 PRO 113 HD2 -0.05 0.01 0.26 -0.04 3.68 3.86 2qz5B1 PRO 113 HD3 -0.04 0.62 0.51 -0.04 3.65 4.70 2qz5B1 LYS 114 H -0.12 0.08 -0.05 -0.55 8.42 7.77 2qz5B1 LYS 114 HA -0.09 0.13 0.49 -0.75 4.32 4.10 2qz5B1 LYS 114 HB2 -0.09 -0.09 0.13 -0.04 1.87 1.78 2qz5B1 LYS 114 HB3 -0.09 0.05 -0.03 -0.04 1.79 1.69 2qz5B1 LYS 114 HG2 -0.04 0.04 0.02 -0.04 1.46 1.44 2qz5B1 LYS 114 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 2qz5B1 LYS 114 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2qz5B1 LYS 114 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.62 2qz5B1 LYS 114 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2qz5B1 LYS 114 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2qz5B1 LYS 115 H -0.26 0.01 -0.07 -0.55 8.42 7.55 2qz5B1 LYS 115 HA -0.35 0.04 0.32 -0.75 4.32 3.59 2qz5B1 LYS 115 HB2 -0.79 -0.02 0.02 -0.04 1.87 1.03 2qz5B1 LYS 115 HB3 -1.53 0.04 -0.04 -0.04 1.79 0.21 2qz5B1 LYS 115 HG2 -0.17 -0.08 0.04 -0.04 1.46 1.22 2qz5B1 LYS 115 HG3 -0.06 0.02 -0.01 -0.04 1.46 1.37 2qz5B1 LYS 115 HD2 -0.12 0.03 0.01 -0.04 1.69 1.57 2qz5B1 LYS 115 HD3 -0.16 0.01 -0.03 -0.04 1.68 1.45 2qz5B1 LYS 115 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2qz5B1 LYS 115 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2qz5B1 ARG 116 H -0.47 0.29 -0.48 -0.55 8.46 7.25 2qz5B1 ARG 116 HA -0.32 0.09 0.26 -0.75 4.34 3.61 2qz5B1 ARG 116 HB2 -0.14 0.20 0.21 -0.04 1.90 2.13 2qz5B1 ARG 116 HB3 0.01 -0.11 0.21 -0.04 1.80 1.87 2qz5B1 ARG 116 HG2 -0.02 0.05 0.03 -0.04 1.67 1.68 2qz5B1 ARG 116 HG3 -0.13 0.41 -0.25 -0.04 1.67 1.65 2qz5B1 ARG 116 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 2qz5B1 ARG 116 HD3 -0.03 -0.04 0.01 -0.04 3.22 3.11 2qz5B1 PHE 117 H -0.36 0.25 0.14 -0.55 8.34 7.82 2qz5B1 PHE 117 HA 0.10 0.10 0.42 -0.75 4.62 4.48 2qz5B1 PHE 117 HB2 0.02 -0.04 0.12 -0.04 3.15 3.21 2qz5B1 PHE 117 HB3 0.02 0.20 -0.02 -0.04 3.06 3.22 2qz5B1 PHE 117 HD2 -0.05 0.00 -0.34 -0.04 7.28 6.85 2qz5B1 PHE 117 HE2 -0.04 -0.03 -0.10 -0.04 7.38 7.17 2qz5B1 PHE 117 HZ -0.03 -0.03 -0.07 -0.04 7.32 7.16 2qz5B1 THR 118 H 0.21 0.15 0.15 -0.55 8.28 8.25 2qz5B1 THR 118 HA 0.13 0.31 0.95 -0.75 4.39 5.03 2qz5B1 THR 118 HB 0.11 -0.05 0.04 -0.04 4.32 4.38 2qz5B1 THR 118 HG23 0.18 0.04 -0.12 -0.04 1.22 1.27 2qz5B1 SER 119 H -0.12 0.46 0.35 -0.55 8.46 8.60 2qz5B1 SER 119 HA -0.11 0.17 0.89 -0.75 4.49 4.69 2qz5B1 SER 119 HB2 -0.05 0.03 0.02 -0.04 3.95 3.91 2qz5B1 SER 119 HB3 -0.03 0.01 -0.17 -0.04 3.93 3.70 2qz5B1 THR 120 H -0.02 0.16 0.13 -0.55 8.28 8.01 2qz5B1 THR 120 HA 0.06 0.27 0.85 -0.75 4.39 4.81 2qz5B1 THR 120 HB 0.03 -0.08 0.14 -0.04 4.32 4.37 2qz5B1 THR 120 HG23 0.11 -0.01 -0.11 -0.04 1.22 1.17 2qz5B1 LYS 121 H 0.32 0.45 0.26 -0.55 8.42 8.90 2qz5B1 LYS 121 HA 0.22 0.07 0.52 -0.75 4.32 4.38 2qz5B1 LYS 121 HB2 0.57 0.02 0.03 -0.04 1.87 2.45 2qz5B1 LYS 121 HB3 0.30 -0.02 0.05 -0.04 1.79 2.08 2qz5B1 LYS 121 HG2 0.08 -0.01 -0.08 -0.04 1.46 1.41 2qz5B1 LYS 121 HG3 0.24 -0.00 0.00 -0.04 1.46 1.66 2qz5B1 LYS 121 HD2 -0.13 0.03 -0.10 -0.04 1.69 1.46 2qz5B1 LYS 121 HD3 -0.13 -0.02 -0.11 -0.04 1.68 1.38 2qz5B1 LYS 121 HE2 -0.10 -0.05 -0.10 -0.04 2.99 2.69 2qz5B1 LYS 121 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2qz5B1 CYS 122 H 0.25 0.27 0.22 -0.55 8.50 8.69 2qz5B1 CYS 122 HA 0.21 0.15 0.65 -0.75 4.58 4.84 2qz5B1 CYS 122 HB2 -0.05 0.06 0.08 -0.04 2.97 3.01 2qz5B1 CYS 122 HB3 0.01 0.04 -0.21 -0.04 2.97 2.77 2qz5B1 PHE 123 H -0.08 0.63 0.37 -0.55 8.34 8.71 2qz5B1 PHE 123 HA 0.17 0.25 1.00 -0.75 4.62 5.29 2qz5B1 PHE 123 HB2 0.26 -0.01 0.07 -0.04 3.15 3.44 2qz5B1 PHE 123 HB3 0.10 -0.02 -0.19 -0.04 3.06 2.91 2qz5B1 PHE 123 HD2 0.28 0.01 -0.37 -0.04 7.28 7.15 2qz5B1 PHE 123 HE2 0.16 0.37 -0.14 -0.04 7.38 7.73 2qz5B1 PHE 123 HZ 0.05 0.04 0.02 -0.04 7.32 7.39 2qz5B1 ALA 124 H 0.45 0.47 0.42 -0.55 8.40 9.19 2qz5B1 ALA 124 HA 0.00 0.14 0.81 -0.75 4.34 4.54 2qz5B1 ALA 124 HB3 -0.02 0.00 0.01 -0.04 1.41 1.36 2qz5B1 PHE 125 H -0.22 0.28 0.21 -0.55 8.34 8.06 2qz5B1 PHE 125 HA 0.06 0.44 0.89 -0.75 4.62 5.26 2qz5B1 PHE 125 HB2 -0.76 0.02 -0.18 -0.04 3.15 2.19 2qz5B1 PHE 125 HB3 -0.89 -0.05 -0.29 -0.04 3.06 1.79 2qz5B1 PHE 125 HD2 0.05 -0.04 -0.31 -0.04 7.28 6.94 2qz5B1 PHE 125 HE2 0.03 -0.01 -0.12 -0.04 7.38 7.25 2qz5B1 PHE 125 HZ -0.01 0.02 -0.08 -0.04 7.32 7.20 2qz5B1 MET 126 H 0.13 0.51 0.31 -0.55 8.47 8.87 2qz5B1 MET 126 HA -0.12 0.14 0.92 -0.75 4.52 4.71 2qz5B1 MET 126 HB2 0.01 0.08 -0.01 -0.04 2.15 2.19 2qz5B1 MET 126 HB3 -0.03 0.01 -0.05 -0.04 2.03 1.92 2qz5B1 MET 126 HG2 0.33 0.02 -0.05 -0.04 2.63 2.89 2qz5B1 MET 126 HG3 0.15 -0.09 0.07 -0.04 2.56 2.65 2qz5B1 MET 126 HE3 -0.01 -0.00 -0.15 -0.04 2.10 1.90 2qz5B1 GLU 127 H 0.01 0.12 0.09 -0.55 8.60 8.28 2qz5B1 GLU 127 HA 0.11 0.23 0.62 -0.75 4.29 4.49 2qz5B1 GLU 127 HB2 0.04 -0.04 -0.06 -0.04 2.09 1.99 2qz5B1 GLU 127 HB3 0.07 0.02 0.10 -0.04 1.99 2.13 2qz5B1 GLU 127 HG2 0.10 -0.06 -0.02 -0.04 2.34 2.32 2qz5B1 GLU 127 HG3 0.07 0.02 -0.01 -0.04 2.34 2.38 2qz5B1 MET 128 H 0.05 0.35 0.15 -0.55 8.47 8.48 2qz5B1 MET 128 HA 0.04 0.07 0.37 -0.75 4.52 4.24 2qz5B1 MET 128 HB2 0.04 0.04 0.15 -0.04 2.15 2.34 2qz5B1 MET 128 HB3 0.03 0.01 -0.04 -0.04 2.03 1.99 2qz5B1 MET 128 HG2 0.05 0.18 -0.04 -0.04 2.63 2.77 2qz5B1 MET 128 HG3 0.03 0.05 -0.09 -0.04 2.56 2.51 2qz5B1 MET 128 HE3 0.06 0.06 -0.39 -0.04 2.10 1.80 2qz5B1 ASP 129 H 0.02 0.12 -0.09 -0.55 8.40 7.91 2qz5B1 ASP 129 HA 0.01 0.13 0.35 -0.75 4.63 4.36 2qz5B1 ASP 129 HB2 0.00 0.03 0.15 -0.04 2.71 2.86 2qz5B1 ASP 129 HB3 0.01 0.00 0.09 -0.04 2.70 2.77 2qz5B1 GLU 130 H 0.01 0.25 -1.31 -0.55 8.60 7.00 2qz5B1 GLU 130 HA -0.02 0.17 0.78 -0.75 4.29 4.46 2qz5B1 GLU 130 HB2 -0.00 0.23 -0.04 -0.04 2.09 2.24 2qz5B1 GLU 130 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.91 2qz5B1 GLU 130 HG2 -0.02 0.09 -0.21 -0.04 2.34 2.15 2qz5B1 GLU 130 HG3 0.00 -0.13 -0.20 -0.04 2.34 1.96 2qz5B1 ILE 131 H 0.01 0.52 0.10 -0.55 8.25 8.33 2qz5B1 ILE 131 HA 0.00 -0.02 0.39 -0.75 4.18 3.79 2qz5B1 ILE 131 HB 0.01 0.05 0.18 -0.04 1.89 2.09 2qz5B1 ILE 131 HG12 0.03 -0.04 -0.03 -0.04 1.49 1.41 2qz5B1 ILE 131 HG13 0.03 0.10 0.14 -0.04 1.21 1.43 2qz5B1 ILE 131 HG23 0.00 -0.03 -0.17 -0.04 0.93 0.69 2qz5B1 ILE 131 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.82 2qz5B1 LYS 132 H -0.03 0.29 0.23 -0.55 8.42 8.35 2qz5B1 LYS 132 HA -0.02 0.09 0.65 -0.75 4.32 4.28 2qz5B1 LYS 132 HB2 -0.04 0.01 -0.01 -0.04 1.87 1.79 2qz5B1 LYS 132 HB3 -0.03 0.01 -0.27 -0.04 1.79 1.46 2qz5B1 LYS 132 HG2 -0.05 0.23 -0.05 -0.04 1.46 1.55 2qz5B1 LYS 132 HG3 -0.06 -0.03 -0.06 -0.04 1.46 1.26 2qz5B1 LYS 132 HD2 -0.06 0.08 -0.08 -0.04 1.69 1.59 2qz5B1 LYS 132 HD3 -0.04 -0.07 -0.05 -0.04 1.68 1.48 2qz5B1 LYS 132 HE2 -0.07 -0.07 -0.00 -0.04 2.99 2.81 2qz5B1 LYS 132 HE3 -0.06 -0.03 0.00 -0.04 2.99 2.85 2qz5B1 PRO 133 HA -0.04 0.02 0.34 -0.51 4.44 4.26 2qz5B1 PRO 133 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 2qz5B1 PRO 133 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.03 2qz5B1 PRO 133 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 2qz5B1 PRO 133 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 2qz5B1 PRO 133 HD2 -0.02 0.12 0.19 -0.04 3.68 3.92 2qz5B1 PRO 133 HD3 -0.02 0.09 0.11 -0.04 3.65 3.79 2qz5B1 GLY 134 H -0.13 0.40 0.34 -0.55 8.43 8.50 2qz5B1 GLY 134 HA2 -0.34 -0.04 0.42 -0.51 4.01 3.54 2qz5B1 GLY 134 HA3 -0.18 0.25 0.96 -0.51 4.01 4.54 2qz5B1 PRO 135 HA -0.28 0.08 0.86 -0.51 4.44 4.59 2qz5B1 PRO 135 HB2 -0.06 0.03 0.08 -0.04 2.28 2.29 2qz5B1 PRO 135 HB3 0.00 -0.03 0.18 -0.04 2.02 2.13 2qz5B1 PRO 135 HG2 -0.10 0.04 0.09 -0.04 2.03 2.01 2qz5B1 PRO 135 HG3 -0.04 0.01 0.09 -0.04 2.03 2.05 2qz5B1 PRO 135 HD2 -0.16 0.13 0.28 -0.04 3.68 3.89 2qz5B1 PRO 135 HD3 -0.25 0.08 0.22 -0.04 3.65 3.66 2qz5B1 ILE 136 H -0.11 0.69 0.30 -0.55 8.25 8.58 2qz5B1 ILE 136 HA -0.15 0.10 0.62 -0.75 4.18 4.00 2qz5B1 ILE 136 HB -0.11 0.19 -0.14 -0.04 1.89 1.79 2qz5B1 ILE 136 HG12 -0.16 -0.06 -0.27 -0.04 1.49 0.96 2qz5B1 ILE 136 HG13 -0.13 -0.00 0.06 -0.04 1.21 1.09 2qz5B1 ILE 136 HG23 -0.11 -0.03 -0.13 -0.04 0.93 0.61 2qz5B1 ILE 136 HD13 -0.09 0.01 -0.06 -0.04 0.88 0.70 2qz5B1 VAL 137 H -0.22 0.23 0.15 -0.55 8.24 7.84 2qz5B1 VAL 137 HA -0.31 0.36 1.20 -0.75 4.13 4.62 2qz5B1 VAL 137 HB -0.59 -0.01 -0.05 -0.04 2.12 1.44 2qz5B1 VAL 137 HG13 -0.46 -0.02 -0.12 -0.04 0.97 0.33 2qz5B1 VAL 137 HG23 -0.40 -0.01 0.09 -0.04 0.95 0.58 2qz5B1 ILE 138 H -0.21 0.51 0.32 -0.55 8.25 8.33 2qz5B1 ILE 138 HA -0.17 0.16 0.97 -0.75 4.18 4.39 2qz5B1 ILE 138 HB -0.20 -0.03 0.06 -0.04 1.89 1.68 2qz5B1 ILE 138 HG12 -0.18 0.04 -0.20 -0.04 1.49 1.10 2qz5B1 ILE 138 HG13 -0.22 -0.03 -0.21 -0.04 1.21 0.72 2qz5B1 ILE 138 HG23 -0.24 0.06 0.11 -0.04 0.93 0.82 2qz5B1 ILE 138 HD13 -0.20 0.02 -0.24 -0.04 0.88 0.42 2qz5B1 GLU 139 H -0.14 0.12 0.22 -0.55 8.60 8.26 2qz5B1 GLU 139 HA -0.07 0.11 0.62 -0.75 4.29 4.20 2qz5B1 GLU 139 HB2 -0.31 0.03 0.16 -0.04 2.09 1.93 2qz5B1 GLU 139 HB3 0.04 0.02 0.12 -0.04 1.99 2.14 2qz5B1 GLU 139 HG2 -0.77 -0.01 -0.19 -0.04 2.34 1.33 2qz5B1 GLU 139 HG3 -0.33 0.01 -0.04 -0.04 2.34 1.94 2qz5B1 LEU 140 H -0.41 0.18 0.27 -0.55 8.37 7.86 2qz5B1 LEU 140 HA -0.44 0.37 1.17 -0.75 4.35 4.70 2qz5B1 LEU 140 HB2 -0.27 -0.06 0.15 -0.04 1.64 1.43 2qz5B1 LEU 140 HB3 -0.21 0.01 0.02 -0.04 1.64 1.42 2qz5B1 LEU 140 HG -0.23 0.02 -0.02 -0.04 1.64 1.37 2qz5B1 LEU 140 HD13 -0.20 -0.01 -0.10 -0.04 0.93 0.59 2qz5B1 LEU 140 HD23 -0.14 0.04 -0.36 -0.04 0.89 0.39 2qz5B1 TYR 141 H -0.61 0.87 0.46 -0.55 8.29 8.46 2qz5B1 TYR 141 HA -0.21 0.12 1.02 -0.75 4.56 4.73 2qz5B1 TYR 141 HB2 -1.86 -0.01 0.06 -0.04 3.06 1.21 2qz5B1 TYR 141 HB3 -0.31 0.02 0.06 -0.04 2.98 2.71 2qz5B1 TYR 141 HD2 -0.14 0.00 -0.25 -0.04 7.15 6.72 2qz5B1 TYR 141 HE2 -0.10 0.00 -0.09 -0.04 6.85 6.62 2qz5B1 LYS 142 H 0.11 0.67 0.30 -0.55 8.42 8.94 2qz5B1 LYS 142 HA 0.09 0.07 0.62 -0.75 4.32 4.34 2qz5B1 LYS 142 HB2 0.11 -0.08 0.14 -0.04 1.87 2.00 2qz5B1 LYS 142 HB3 0.09 0.17 0.10 -0.04 1.79 2.11 2qz5B1 LYS 142 HG2 0.03 -0.04 0.08 -0.04 1.46 1.50 2qz5B1 LYS 142 HG3 0.04 0.08 -0.14 -0.04 1.46 1.40 2qz5B1 LYS 142 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.61 2qz5B1 LYS 142 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 2qz5B1 LYS 142 HE2 0.01 -0.02 0.07 -0.04 2.99 3.01 2qz5B1 LYS 142 HE3 0.01 0.14 0.03 -0.04 2.99 3.13 2qz5B1 LYS 143 H 0.15 0.32 0.21 -0.55 8.42 8.54 2qz5B1 LYS 143 HA 0.17 -0.04 0.03 -0.75 4.32 3.72 2qz5B1 LYS 143 HB2 0.04 -0.13 0.05 -0.04 1.87 1.80 2qz5B1 LYS 143 HB3 0.13 -0.08 -0.26 -0.04 1.79 1.54 2qz5B1 LYS 143 HG2 0.10 0.54 0.26 -0.04 1.46 2.32 2qz5B1 LYS 143 HG3 0.11 0.10 0.20 -0.04 1.46 1.84 2qz5B1 LYS 143 HD2 0.06 -0.06 -0.13 -0.04 1.69 1.52 2qz5B1 LYS 143 HD3 0.04 -0.05 -0.27 -0.04 1.68 1.36 2qz5B1 LYS 143 HE2 0.07 -0.01 0.04 -0.04 2.99 3.05 2qz5B1 LYS 143 HE3 0.04 -0.06 -0.03 -0.04 2.99 2.90 2qz5B1 PRO 144 HA -0.04 0.01 0.35 -0.51 4.44 4.24 2qz5B1 PRO 144 HB2 -0.10 0.09 -0.01 -0.04 2.28 2.22 2qz5B1 PRO 144 HB3 -0.04 0.01 0.10 -0.04 2.02 2.05 2qz5B1 PRO 144 HG2 -0.04 0.02 -0.05 -0.04 2.03 1.91 2qz5B1 PRO 144 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 2qz5B1 PRO 144 HD2 0.03 0.13 0.21 -0.04 3.68 4.00 2qz5B1 PRO 144 HD3 0.01 0.06 0.22 -0.04 3.65 3.90 2qz5B1 THR 145 H -0.27 0.10 0.10 -0.55 8.28 7.66 2qz5B1 THR 145 HA -1.35 0.16 0.46 -0.75 4.39 2.90 2qz5B1 THR 145 HB -1.01 -0.02 0.03 -0.04 4.32 3.28 2qz5B1 THR 145 HG23 -1.59 -0.01 -0.22 -0.04 1.22 -0.64 2qz5B1 ASP 146 H -0.99 0.24 0.06 -0.55 8.40 7.16 2qz5B1 ASP 146 HA -0.27 0.18 0.81 -0.75 4.63 4.59 2qz5B1 ASP 146 HB2 -0.12 0.21 0.07 -0.04 2.71 2.83 2qz5B1 ASP 146 HB3 -0.10 0.05 0.25 -0.04 2.70 2.86 2qz5B1 PHE 147 H -0.34 0.32 -0.09 -0.55 8.34 7.68 2qz5B1 PHE 147 HA -0.84 0.09 0.29 -0.75 4.62 3.40 2qz5B1 PHE 147 HB2 -0.30 0.06 0.05 -0.04 3.15 2.92 2qz5B1 PHE 147 HB3 -0.41 0.00 0.03 -0.04 3.06 2.64 2qz5B1 PHE 147 HD2 -1.17 0.03 -0.06 -0.04 7.28 6.05 2qz5B1 PHE 147 HE2 -0.35 -0.00 -0.09 -0.04 7.38 6.89 2qz5B1 PHE 147 HZ -0.20 0.01 -0.10 -0.04 7.32 6.99 2qz5B1 LYS 148 H -0.06 -0.03 -0.53 -0.55 8.42 7.26 2qz5B1 LYS 148 HA 0.02 0.25 0.56 -0.75 4.32 4.41 2qz5B1 LYS 148 HB2 -0.03 -0.12 -0.09 -0.04 1.87 1.60 2qz5B1 LYS 148 HB3 -0.01 0.08 0.03 -0.04 1.79 1.85 2qz5B1 LYS 148 HG2 -0.00 0.03 -0.35 -0.04 1.46 1.09 2qz5B1 LYS 148 HG3 -0.01 -0.08 -0.26 -0.04 1.46 1.07 2qz5B1 LYS 148 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.51 2qz5B1 LYS 148 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.60 2qz5B1 LYS 148 HE2 -0.02 0.10 -0.07 -0.04 2.99 2.96 2qz5B1 LYS 148 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2qz5B1 ARG 149 H -0.06 0.40 -0.43 -0.55 8.46 7.82 2qz5B1 ARG 149 HA -0.10 0.01 0.27 -0.75 4.34 3.77 2qz5B1 ARG 149 HB2 -0.22 0.02 0.13 -0.04 1.90 1.80 2qz5B1 ARG 149 HB3 -0.63 -0.05 -0.03 -0.04 1.80 1.06 2qz5B1 ARG 149 HG2 -0.40 -0.03 -0.22 -0.04 1.67 0.97 2qz5B1 ARG 149 HG3 0.03 -0.10 -0.87 -0.04 1.67 0.69 2qz5B1 ARG 149 HD2 -0.10 0.02 -0.15 -0.04 3.22 2.95 2qz5B1 ARG 149 HD3 -0.36 -0.08 -0.18 -0.04 3.22 2.56 2qz5B1 LYS 150 H -0.04 -0.07 -0.10 -0.55 8.42 7.65 2qz5B1 LYS 150 HA -0.02 0.25 0.86 -0.75 4.32 4.66 2qz5B1 LYS 150 HB2 -0.02 -0.07 -0.04 -0.04 1.87 1.69 2qz5B1 LYS 150 HB3 -0.01 -0.01 -0.00 -0.04 1.79 1.72 2qz5B1 LYS 150 HG2 -0.02 0.07 -0.39 -0.04 1.46 1.08 2qz5B1 LYS 150 HG3 -0.01 -0.05 -0.08 -0.04 1.46 1.27 2qz5B1 LYS 150 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.58 2qz5B1 LYS 150 HD3 -0.01 0.19 -0.08 -0.04 1.68 1.74 2qz5B1 LYS 150 HE2 -0.00 0.15 -0.00 -0.04 2.99 3.09 2qz5B1 LYS 150 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.84 2qz5B1 LYS 151 H -0.03 0.03 0.05 -0.55 8.42 7.91 2qz5B1 LYS 151 HA -0.02 0.18 0.80 -0.75 4.32 4.52 2qz5B1 LYS 151 HB2 -0.01 -0.06 0.07 -0.04 1.87 1.83 2qz5B1 LYS 151 HB3 -0.00 0.04 -0.07 -0.04 1.79 1.72 2qz5B1 LYS 151 HG2 -0.01 0.13 -0.03 -0.04 1.46 1.51 2qz5B1 LYS 151 HG3 -0.01 -0.05 -0.21 -0.04 1.46 1.15 2qz5B1 LYS 151 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.60 2qz5B1 LYS 151 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 2qz5B1 LYS 151 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2qz5B1 LYS 151 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2qz5B1 LEU 152 H -0.05 0.25 0.05 -0.55 8.37 8.08 2qz5B1 LEU 152 HA 0.00 0.22 0.96 -0.75 4.35 4.78 2qz5B1 LEU 152 HB2 -0.31 0.00 -0.02 -0.04 1.64 1.28 2qz5B1 LEU 152 HB3 -0.86 0.00 -0.10 -0.04 1.64 0.65 2qz5B1 LEU 152 HG -0.12 -0.05 -0.49 -0.04 1.64 0.94 2qz5B1 LEU 152 HD13 -0.36 0.02 -0.13 -0.04 0.93 0.41 2qz5B1 LEU 152 HD23 0.01 0.07 -0.17 -0.04 0.89 0.76 2qz5B1 GLN 153 H 0.09 0.28 0.11 -0.55 8.47 8.40 2qz5B1 GLN 153 HA 0.05 0.14 0.91 -0.75 4.36 4.71 2qz5B1 GLN 153 HB2 0.08 0.03 0.15 -0.04 2.15 2.37 2qz5B1 GLN 153 HB3 0.05 0.10 0.01 -0.04 2.02 2.14 2qz5B1 GLN 153 HG2 0.04 -0.05 -0.21 -0.04 2.40 2.13 2qz5B1 GLN 153 HG3 0.04 0.03 -0.04 -0.04 2.39 2.38 2qz5B1 GLN 153 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 2qz5B1 GLN 153 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.59 2qz5B1 LEU 154 H 0.11 0.14 0.08 -0.55 8.37 8.16 2qz5B1 LEU 154 HA 0.16 0.08 0.48 -0.75 4.35 4.32 2qz5B1 LEU 154 HB2 0.11 0.00 0.11 -0.04 1.64 1.82 2qz5B1 LEU 154 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 2qz5B1 LEU 154 HG -0.09 -0.06 -0.05 -0.04 1.64 1.41 2qz5B1 LEU 154 HD13 -0.13 0.04 0.10 -0.04 0.93 0.89 2qz5B1 LEU 154 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 2qz5B1 LEU 155 H -0.14 0.65 0.45 -0.55 8.37 8.79 2qz5B1 LEU 155 HA -0.04 0.08 0.52 -0.75 4.35 4.16 2qz5B1 LEU 155 HB2 -0.12 -0.02 -0.15 -0.04 1.64 1.32 2qz5B1 LEU 155 HB3 -0.18 0.02 0.16 -0.04 1.64 1.60 2qz5B1 LEU 155 HG -0.11 -0.06 -0.20 -0.04 1.64 1.22 2qz5B1 LEU 155 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 2qz5B1 LEU 155 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 2qz5B1 THR 156 H -0.14 0.28 0.10 -0.55 8.28 7.98 2qz5B1 THR 156 HA -0.07 0.12 0.47 -0.75 4.39 4.14 2qz5B1 THR 156 HB -0.11 0.16 -0.10 -0.04 4.32 4.23 2qz5B1 THR 156 HG23 -0.20 0.03 -0.13 -0.04 1.22 0.87 2qz5B1 LYS 157 H -0.07 0.13 0.16 -0.55 8.42 8.09 2qz5B1 LYS 157 HA -0.08 0.18 0.77 -0.75 4.32 4.43 2qz5B1 LYS 157 HB2 -0.04 -0.03 0.09 -0.04 1.87 1.85 2qz5B1 LYS 157 HB3 -0.03 0.02 0.07 -0.04 1.79 1.81 2qz5B1 LYS 157 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.42 2qz5B1 LYS 157 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 2qz5B1 LYS 157 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2qz5B1 LYS 157 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2qz5B1 LYS 157 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2qz5B1 LYS 157 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 2qz5B1 LYS 158 H -0.10 -0.09 -0.04 -0.55 8.42 7.63 2qz5B1 LYS 158 HA -0.06 0.10 0.33 -0.75 4.32 3.93 2qz5B1 LYS 158 HB2 -0.13 -0.05 0.00 -0.04 1.87 1.65 2qz5B1 LYS 158 HB3 -0.10 0.07 -0.08 -0.04 1.79 1.64 2qz5B1 LYS 158 HG2 -0.05 0.04 0.04 -0.04 1.46 1.45 2qz5B1 LYS 158 HG3 -0.07 -0.06 0.06 -0.04 1.46 1.35 2qz5B1 LYS 158 HD2 -0.08 -0.03 -0.00 -0.04 1.69 1.54 2qz5B1 LYS 158 HD3 -0.07 0.04 -0.03 -0.04 1.68 1.58 2qz5B1 LYS 158 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 2qz5B1 LYS 158 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 2qz5B1 PRO 159 HA -0.08 0.15 0.48 -0.51 4.44 4.48 2qz5B1 PRO 159 HB2 0.17 0.01 0.18 -0.04 2.28 2.59 2qz5B1 PRO 159 HB3 0.11 0.05 0.10 -0.04 2.02 2.25 2qz5B1 PRO 159 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 2qz5B1 PRO 159 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 2qz5B1 PRO 159 HD2 -0.03 0.04 0.12 -0.04 3.68 3.77 2qz5B1 PRO 159 HD3 -0.01 0.15 0.15 -0.04 3.65 3.90 2qz5B1 LEU 160 H -0.41 0.60 -0.35 -0.55 8.37 7.67 2qz5B1 LEU 160 HA -0.05 0.12 0.77 -0.75 4.35 4.43 2qz5B1 LEU 160 HB2 -0.27 0.02 -0.09 -0.04 1.64 1.26 2qz5B1 LEU 160 HB3 -0.32 -0.13 -0.34 -0.04 1.64 0.81 2qz5B1 LEU 160 HG -0.16 -0.11 -0.51 -0.04 1.64 0.83 2qz5B1 LEU 160 HD13 -0.20 -0.03 -0.27 -0.04 0.93 0.38 2qz5B1 LEU 160 HD23 -0.25 0.09 -0.10 -0.04 0.89 0.59 2qz5B1 TYR 161 H 0.32 0.16 0.00 -0.55 8.29 8.22 2qz5B1 TYR 161 HA -0.12 0.22 0.92 -0.75 4.56 4.83 2qz5B1 TYR 161 HB2 -0.18 -0.04 -0.12 -0.04 3.06 2.67 2qz5B1 TYR 161 HB3 -0.23 0.14 -0.03 -0.04 2.98 2.82 2qz5B1 TYR 161 HD2 -0.09 0.02 -0.48 -0.04 7.15 6.56 2qz5B1 TYR 161 HE2 -0.08 -0.03 -0.07 -0.04 6.85 6.63 2qz5B1 LEU 162 H 0.00 0.84 0.34 -0.55 8.37 9.01 2qz5B1 LEU 162 HA 0.07 0.09 0.91 -0.75 4.35 4.68 2qz5B1 LEU 162 HB2 -0.08 0.01 0.02 -0.04 1.64 1.54 2qz5B1 LEU 162 HB3 -0.15 0.01 0.19 -0.04 1.64 1.65 2qz5B1 LEU 162 HG -0.27 -0.02 -0.33 -0.04 1.64 0.98 2qz5B1 LEU 162 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.79 2qz5B1 LEU 162 HD23 -0.45 -0.01 -0.11 -0.04 0.89 0.28 2qz5B1 HIS 163 H 0.23 0.77 0.41 -0.55 8.41 9.28 2qz5B1 HIS 163 HA -0.06 0.20 1.14 -0.75 4.63 5.16 2qz5B1 HIS 163 HB2 -0.01 -0.11 0.26 -0.04 3.26 3.37 2qz5B1 HIS 163 HB3 -0.02 0.04 0.05 -0.04 3.20 3.23 2qz5B1 HIS 163 HD2 -0.03 0.02 -0.06 -0.04 6.97 6.85 2qz5B1 HIS 163 HE1 0.24 -0.11 -0.11 -0.04 7.75 7.73 2qz5B1 LEU 164 H -0.10 0.77 0.49 -0.55 8.37 8.99 2qz5B1 LEU 164 HA 0.00 0.31 1.19 -0.75 4.35 5.09 2qz5B1 LEU 164 HB2 -0.13 0.02 0.03 -0.04 1.64 1.52 2qz5B1 LEU 164 HB3 -0.08 -0.02 0.07 -0.04 1.64 1.57 2qz5B1 LEU 164 HG -0.29 -0.08 -0.35 -0.04 1.64 0.88 2qz5B1 LEU 164 HD13 -0.66 -0.01 -0.16 -0.04 0.93 0.07 2qz5B1 LEU 164 HD23 -0.33 0.00 -0.15 -0.04 0.89 0.37 2qz5B1 HIS 165 H 0.09 0.40 0.34 -0.55 8.41 8.70 2qz5B1 HIS 165 HA -0.01 0.10 0.77 -0.75 4.63 4.73 2qz5B1 HIS 165 HB2 0.01 0.01 -0.14 -0.04 3.26 3.10 2qz5B1 HIS 165 HB3 0.02 -0.05 0.07 -0.04 3.20 3.19 2qz5B1 HIS 165 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 2qz5B1 HIS 165 HE1 0.01 0.02 0.02 -0.04 7.75 7.75 2qz5B1 GLN 166 H -0.21 0.86 0.23 -0.55 8.47 8.80 2qz5B1 GLN 166 HA 0.08 0.22 1.15 -0.75 4.36 5.05 2qz5B1 GLN 166 HB2 -0.06 0.39 0.18 -0.04 2.15 2.61 2qz5B1 GLN 166 HB3 -0.01 -0.10 -0.13 -0.04 2.02 1.74 2qz5B1 GLN 166 HG2 0.03 -0.05 -0.10 -0.04 2.40 2.24 2qz5B1 GLN 166 HG3 -0.02 -0.06 -0.16 -0.04 2.39 2.11 2qz5B1 GLN 166 HE21 -0.03 0.15 0.14 -0.04 6.97 7.19 2qz5B1 GLN 166 HE22 -0.06 0.20 0.01 -0.04 7.69 7.79 2qz5B1 SER 167 H 0.02 0.45 0.30 -0.55 8.46 8.69 2qz5B1 SER 167 HA 0.03 0.09 0.88 -0.75 4.49 4.73 2qz5B1 SER 167 HB2 0.09 0.02 0.17 -0.04 3.95 4.18 2qz5B1 SER 167 HB3 0.12 -0.01 0.00 -0.04 3.93 4.01 2qz5B1 LEU 168 H -0.08 0.20 0.15 -0.55 8.37 8.09 2qz5B1 LEU 168 HA -0.32 0.31 1.05 -0.75 4.35 4.63 2qz5B1 LEU 168 HB2 -0.05 -0.03 0.09 -0.04 1.64 1.61 2qz5B1 LEU 168 HB3 -0.06 0.08 -0.10 -0.04 1.64 1.52 2qz5B1 LEU 168 HG -0.06 0.00 -0.15 -0.04 1.64 1.39 2qz5B1 LEU 168 HD13 -0.05 -0.02 -0.54 -0.04 0.93 0.27 2qz5B1 LEU 168 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.71 2qz5B1 HIS 169 H -0.35 0.51 0.31 -0.55 8.41 8.33 2qz5B1 HIS 169 HA 0.03 0.14 0.92 -0.75 4.63 4.96 2qz5B1 HIS 169 HB2 0.03 -0.07 0.07 -0.04 3.26 3.26 2qz5B1 HIS 169 HB3 0.03 -0.01 0.06 -0.04 3.20 3.23 2qz5B1 HIS 169 HD2 0.01 -0.10 -0.06 -0.04 6.97 6.78 2qz5B1 HIS 169 HE1 0.03 -0.01 -0.13 -0.04 7.75 7.60 2qz5B1 LYS 170 H 0.10 0.09 0.10 -0.55 8.42 8.16 2qz5B1 LYS 170 HA 0.05 0.04 0.22 -0.75 4.32 3.89 2qz5B1 LYS 170 HB2 0.10 0.05 -0.22 -0.04 1.87 1.75 2qz5B1 LYS 170 HB3 0.06 0.09 0.20 -0.04 1.79 2.09 2qz5B1 LYS 170 HG2 0.04 -0.00 0.05 -0.04 1.46 1.51 2qz5B1 LYS 170 HG3 0.06 -0.04 -0.01 -0.04 1.46 1.44 2qz5B1 LYS 170 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.64 2qz5B1 LYS 170 HD3 0.06 -0.03 -0.05 -0.04 1.68 1.61 2qz5B1 LYS 170 HE2 0.05 0.20 0.09 -0.04 2.99 3.28 2qz5B1 LYS 170 HE3 0.03 -0.08 0.01 -0.04 2.99 2.92