============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 11 1.040 21.724 36.939 17.126 -99.200 -91.000 TRP6 11 1.020 19.598 36.556 16.143 -99.200 -91.000 TRP 16 1.040 34.916 48.791 16.830 -99.200 -91.000 TRP6 16 1.020 35.927 47.634 18.644 -99.200 -91.000 HIS 21 0.900 28.135 37.571 15.886 -99.200 -91.000 HIS 22 0.900 20.691 36.870 8.625 -99.200 -91.000 TYR 30 0.840 10.782 17.198 6.867 -99.200 -91.000 HIS 36 0.900 12.469 10.563 9.761 -99.200 -91.000 TYR 41 0.840 5.157 24.425 4.258 -99.200 -91.000 PHE 45 1.000 15.624 36.562 6.442 -99.200 -91.000 HIS 58 0.900 11.807 39.458 9.883 -99.200 -91.000 PHE 65 1.000 19.570 45.916 24.679 -99.200 -91.000 PHE 67 1.000 13.209 34.814 24.271 -99.200 -91.000 PHE 72 1.000 6.542 26.191 13.997 -99.200 -91.000 HIS 91 0.900 22.058 33.873 7.063 -99.200 -91.000 HIS 96 0.900 33.274 26.801 11.117 -99.200 -91.000 PHE 99 1.000 23.756 27.491 17.134 -99.200 -91.000 TYR 113 0.840 0.604 32.709 29.323 -99.200 -91.000 PHE 121 1.000 20.660 27.428 20.029 -99.200 -91.000 PHE 135 1.000 6.828 21.519 17.407 -99.200 -91.000 TRP 143 1.040 -0.013 18.480 14.831 -99.200 -91.000 TRP6 143 1.020 1.736 18.020 13.298 -99.200 -91.000 PHE 145 1.000 9.247 19.513 22.895 -99.200 -91.000 PHE 152 1.000 21.667 18.870 11.250 -99.200 -91.000 PHE 159 1.000 19.544 23.472 10.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qz7A1 GLY 20 HA2 0.09 -0.06 0.14 -0.51 4.01 3.67 2qz7A1 GLY 20 HA3 0.12 -0.03 0.19 -0.51 4.01 3.77 2qz7A1 LEU 21 H 0.21 0.62 0.22 -0.55 8.37 8.87 2qz7A1 LEU 21 HA 0.06 0.03 0.51 -0.75 4.35 4.20 2qz7A1 LEU 21 HB2 0.18 0.01 -0.07 -0.04 1.64 1.72 2qz7A1 LEU 21 HB3 -0.02 -0.05 -0.18 -0.04 1.64 1.35 2qz7A1 LEU 21 HG 0.07 -0.02 -0.04 -0.04 1.64 1.60 2qz7A1 LEU 21 HD13 0.14 0.06 0.00 -0.04 0.93 1.09 2qz7A1 LEU 21 HD23 0.32 -0.02 -0.28 -0.04 0.89 0.87 2qz7A1 LYS 22 H -0.00 0.04 0.25 -0.55 8.42 8.16 2qz7A1 LYS 22 HA 0.04 0.22 0.83 -0.75 4.32 4.65 2qz7A1 LYS 22 HB2 0.00 -0.05 0.16 -0.04 1.87 1.95 2qz7A1 LYS 22 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.72 2qz7A1 LYS 22 HG2 0.06 0.03 -0.06 -0.04 1.46 1.44 2qz7A1 LYS 22 HG3 0.05 0.18 -0.14 -0.04 1.46 1.51 2qz7A1 LYS 22 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2qz7A1 LYS 22 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2qz7A1 LYS 22 HE2 0.04 0.03 -0.02 -0.04 2.99 2.99 2qz7A1 LYS 22 HE3 0.04 0.05 -0.00 -0.04 2.99 3.03 2qz7A1 ARG 23 H -0.05 0.14 0.29 -0.55 8.46 8.29 2qz7A1 ARG 23 HA -0.12 0.25 0.92 -0.75 4.34 4.64 2qz7A1 ARG 23 HB2 -0.05 0.13 0.15 -0.04 1.90 2.09 2qz7A1 ARG 23 HB3 -0.05 0.01 -0.07 -0.04 1.80 1.66 2qz7A1 ARG 23 HG2 -0.04 0.03 -0.03 -0.04 1.67 1.59 2qz7A1 ARG 23 HG3 -0.04 -0.10 0.07 -0.04 1.67 1.56 2qz7A1 ARG 23 HD2 -0.07 -0.15 -0.25 -0.04 3.22 2.71 2qz7A1 ARG 23 HD3 -0.05 0.13 -0.17 -0.04 3.22 3.08 2qz7A1 VAL 24 H -0.08 0.72 0.45 -0.55 8.24 8.78 2qz7A1 VAL 24 HA -0.10 0.22 1.05 -0.75 4.13 4.55 2qz7A1 VAL 24 HB -0.35 -0.05 -0.27 -0.04 2.12 1.40 2qz7A1 VAL 24 HG13 -0.88 -0.00 -0.12 -0.04 0.97 -0.07 2qz7A1 VAL 24 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.81 2qz7A1 ASP 25 H -0.03 0.59 0.44 -0.55 8.40 8.86 2qz7A1 ASP 25 HA 0.16 0.17 0.80 -0.75 4.63 5.00 2qz7A1 ASP 25 HB2 0.01 0.10 0.20 -0.04 2.71 2.98 2qz7A1 ASP 25 HB3 -0.02 -0.01 0.00 -0.04 2.70 2.64 2qz7A1 VAL 26 H 0.13 0.34 0.27 -0.55 8.24 8.43 2qz7A1 VAL 26 HA 0.05 0.29 1.05 -0.75 4.13 4.76 2qz7A1 VAL 26 HB 0.26 0.01 0.10 -0.04 2.12 2.45 2qz7A1 VAL 26 HG13 0.17 -0.00 -0.16 -0.04 0.97 0.93 2qz7A1 VAL 26 HG23 0.27 -0.02 -0.20 -0.04 0.95 0.96 2qz7A1 ARG 27 H -0.10 0.57 0.37 -0.55 8.46 8.75 2qz7A1 ARG 27 HA 0.00 0.33 1.14 -0.75 4.34 5.06 2qz7A1 ARG 27 HB2 -0.83 -0.05 0.11 -0.04 1.90 1.08 2qz7A1 ARG 27 HB3 -0.78 -0.01 0.00 -0.04 1.80 0.98 2qz7A1 ARG 27 HG2 -0.12 0.08 -0.01 -0.04 1.67 1.58 2qz7A1 ARG 27 HG3 -0.17 -0.07 -0.28 -0.04 1.67 1.11 2qz7A1 ARG 27 HD2 -0.46 -0.03 -0.05 -0.04 3.22 2.64 2qz7A1 ARG 27 HD3 -0.14 0.01 -0.07 -0.04 3.22 2.98 2qz7A1 LEU 28 H 0.25 0.62 0.34 -0.55 8.37 9.04 2qz7A1 LEU 28 HA 0.42 0.34 1.11 -0.75 4.35 5.47 2qz7A1 LEU 28 HB2 0.32 -0.03 -0.17 -0.04 1.64 1.72 2qz7A1 LEU 28 HB3 0.39 -0.04 0.05 -0.04 1.64 2.00 2qz7A1 LEU 28 HG 0.83 -0.00 -0.33 -0.04 1.64 2.10 2qz7A1 LEU 28 HD13 0.39 0.06 -0.04 -0.04 0.93 1.30 2qz7A1 LEU 28 HD23 0.18 -0.02 -0.25 -0.04 0.89 0.75 2qz7A1 LYS 29 H 0.48 0.69 0.41 -0.55 8.42 9.44 2qz7A1 LYS 29 HA 0.12 0.05 0.88 -0.75 4.32 4.62 2qz7A1 LYS 29 HB2 -0.08 0.12 0.03 -0.04 1.87 1.90 2qz7A1 LYS 29 HB3 -0.21 -0.13 -0.28 -0.04 1.79 1.13 2qz7A1 LYS 29 HG2 0.22 -0.04 -0.03 -0.04 1.46 1.58 2qz7A1 LYS 29 HG3 0.16 0.18 -0.11 -0.04 1.46 1.65 2qz7A1 LYS 29 HD2 -0.13 0.04 -0.10 -0.04 1.69 1.45 2qz7A1 LYS 29 HD3 -0.51 -0.10 -0.16 -0.04 1.68 0.87 2qz7A1 LYS 29 HE2 0.07 -0.07 -0.15 -0.04 2.99 2.79 2qz7A1 LYS 29 HE3 0.07 0.09 -0.23 -0.04 2.99 2.88 2qz7A1 TRP 30 H -0.12 0.35 0.22 -0.55 7.97 7.86 2qz7A1 TRP 30 HA 0.04 0.28 0.19 -0.75 4.62 4.37 2qz7A1 TRP 30 HB2 0.00 0.06 -0.01 -0.04 3.23 3.23 2qz7A1 TRP 30 HB3 0.05 0.03 -0.00 -0.04 3.23 3.27 2qz7A1 TRP 30 HD1 0.04 0.33 -0.31 -0.04 7.22 7.24 2qz7A1 TRP 30 HE1 0.04 0.46 -0.50 -0.04 10.20 10.16 2qz7A1 TRP 30 HE3 0.09 -0.01 -0.57 -0.04 7.59 7.06 2qz7A1 TRP 30 HZ2 -0.03 -0.05 -0.17 -0.04 7.44 7.15 2qz7A1 TRP 30 HZ3 0.09 -0.04 -0.19 -0.04 7.13 6.95 2qz7A1 TRP 30 HH2 0.02 0.14 0.10 -0.04 7.19 7.41 2qz7A1 ASP 31 H 0.20 0.56 0.14 -0.55 8.40 8.76 2qz7A1 ASP 31 HA -0.11 0.23 0.88 -0.75 4.63 4.88 2qz7A1 ASP 31 HB2 0.10 -0.10 0.12 -0.04 2.71 2.80 2qz7A1 ASP 31 HB3 0.03 0.08 0.06 -0.04 2.70 2.83 2qz7A1 PRO 32 HA 0.13 0.21 0.54 -0.51 4.44 4.81 2qz7A1 PRO 32 HB2 -0.05 -0.02 0.03 -0.04 2.28 2.20 2qz7A1 PRO 32 HB3 -0.12 -0.06 -0.26 -0.04 2.02 1.54 2qz7A1 PRO 32 HG2 -0.07 -0.05 -0.05 -0.04 2.03 1.82 2qz7A1 PRO 32 HG3 -0.18 0.02 0.07 -0.04 2.03 1.89 2qz7A1 PRO 32 HD2 -0.13 -0.07 0.24 -0.04 3.68 3.67 2qz7A1 PRO 32 HD3 -0.27 0.63 0.32 -0.04 3.65 4.28 2qz7A1 SER 33 H -0.12 0.04 0.16 -0.55 8.46 7.98 2qz7A1 SER 33 HA -0.07 0.17 0.60 -0.75 4.49 4.43 2qz7A1 SER 33 HB2 -0.35 0.01 0.00 -0.04 3.95 3.58 2qz7A1 SER 33 HB3 -1.50 -0.02 -0.01 -0.04 3.93 2.36 2qz7A1 PRO 34 HA 0.16 0.02 0.50 -0.51 4.44 4.62 2qz7A1 PRO 34 HB2 -0.19 -0.05 0.06 -0.04 2.28 2.06 2qz7A1 PRO 34 HB3 0.09 -0.01 0.15 -0.04 2.02 2.20 2qz7A1 PRO 34 HG2 -0.00 0.05 0.09 -0.04 2.03 2.12 2qz7A1 PRO 34 HG3 0.07 0.05 0.11 -0.04 2.03 2.21 2qz7A1 PRO 34 HD2 -0.06 0.14 0.19 -0.04 3.68 3.91 2qz7A1 PRO 34 HD3 0.06 0.22 0.22 -0.04 3.65 4.11 2qz7A1 TRP 35 H 0.54 0.11 0.18 -0.55 7.97 8.25 2qz7A1 TRP 35 HA -0.03 0.15 0.45 -0.75 4.62 4.43 2qz7A1 TRP 35 HB2 -0.02 0.02 0.12 -0.04 3.23 3.31 2qz7A1 TRP 35 HB3 -0.02 -0.02 0.18 -0.04 3.23 3.33 2qz7A1 TRP 35 HD1 -0.01 0.00 -0.09 -0.04 7.22 7.08 2qz7A1 TRP 35 HE1 -0.00 -0.01 -0.08 -0.04 10.20 10.06 2qz7A1 TRP 35 HE3 -0.01 -0.04 0.12 -0.04 7.59 7.62 2qz7A1 TRP 35 HZ2 -0.00 0.00 -0.02 -0.04 7.44 7.38 2qz7A1 TRP 35 HZ3 0.00 0.02 0.03 -0.04 7.13 7.14 2qz7A1 TRP 35 HH2 0.00 0.00 0.00 -0.04 7.19 7.16 2qz7A1 ASP 36 H -0.90 -0.07 -0.48 -0.55 8.40 6.40 2qz7A1 ASP 36 HA -1.17 0.03 0.30 -0.75 4.63 3.04 2qz7A1 ASP 36 HB2 -1.37 -0.10 0.05 -0.04 2.71 1.25 2qz7A1 ASP 36 HB3 -0.56 0.07 -0.07 -0.04 2.70 2.10 2qz7A1 ARG 37 H -0.27 0.75 -0.40 -0.55 8.46 7.98 2qz7A1 ARG 37 HA -0.17 0.16 0.96 -0.75 4.34 4.53 2qz7A1 ARG 37 HB2 -0.18 -0.02 -0.02 -0.04 1.90 1.63 2qz7A1 ARG 37 HB3 -0.13 0.12 -0.03 -0.04 1.80 1.72 2qz7A1 ARG 37 HG2 -0.13 0.04 -0.12 -0.04 1.67 1.42 2qz7A1 ARG 37 HG3 -0.20 -0.19 -0.32 -0.04 1.67 0.92 2qz7A1 ARG 37 HD2 -0.05 -0.06 -0.03 -0.04 3.22 3.04 2qz7A1 ARG 37 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.10 2qz7A1 PRO 38 HA -0.06 0.02 0.48 -0.51 4.44 4.37 2qz7A1 PRO 38 HB2 -0.04 0.06 0.02 -0.04 2.28 2.29 2qz7A1 PRO 38 HB3 -0.03 -0.03 0.12 -0.04 2.02 2.03 2qz7A1 PRO 38 HG2 -0.04 0.05 0.12 -0.04 2.03 2.12 2qz7A1 PRO 38 HG3 -0.05 -0.01 0.10 -0.04 2.03 2.04 2qz7A1 PRO 38 HD2 -0.08 0.10 0.22 -0.04 3.68 3.88 2qz7A1 PRO 38 HD3 -0.09 0.14 0.20 -0.04 3.65 3.85 2qz7A1 PRO 39 HA -0.10 0.01 0.40 -0.51 4.44 4.24 2qz7A1 PRO 39 HB2 0.02 0.16 -0.05 -0.04 2.28 2.36 2qz7A1 PRO 39 HB3 -0.02 -0.03 0.13 -0.04 2.02 2.06 2qz7A1 PRO 39 HG2 0.00 -0.02 0.05 -0.04 2.03 2.02 2qz7A1 PRO 39 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.04 2qz7A1 PRO 39 HD2 -0.03 0.04 0.22 -0.04 3.68 3.87 2qz7A1 PRO 39 HD3 -0.04 0.13 0.20 -0.04 3.65 3.90 2qz7A1 HIS 40 H 0.06 0.14 0.19 -0.55 8.41 8.26 2qz7A1 HIS 40 HA 0.00 0.15 0.78 -0.75 4.63 4.81 2qz7A1 HIS 40 HB2 0.31 0.08 0.13 -0.04 3.26 3.74 2qz7A1 HIS 40 HB3 0.06 -0.03 -0.10 -0.04 3.20 3.08 2qz7A1 HIS 40 HD2 0.13 0.28 -0.16 -0.04 6.97 7.18 2qz7A1 HIS 40 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.61 2qz7A1 HIS 41 H 0.10 0.25 -0.01 -0.55 8.41 8.20 2qz7A1 HIS 41 HA 0.07 0.12 0.62 -0.75 4.63 4.68 2qz7A1 HIS 41 HB2 -0.13 0.16 -0.02 -0.04 3.26 3.23 2qz7A1 HIS 41 HB3 -0.21 -0.11 0.16 -0.04 3.20 2.99 2qz7A1 HIS 41 HD2 -0.18 0.24 -0.26 -0.04 6.97 6.73 2qz7A1 HIS 41 HE1 -0.37 -0.04 -0.04 -0.04 7.75 7.27 2qz7A1 LEU 42 H -0.36 0.24 0.03 -0.55 8.37 7.74 2qz7A1 LEU 42 HA -0.38 0.32 0.99 -0.75 4.35 4.53 2qz7A1 LEU 42 HB2 -2.77 -0.03 -0.08 -0.04 1.64 -1.28 2qz7A1 LEU 42 HB3 -0.78 -0.03 -0.15 -0.04 1.64 0.64 2qz7A1 LEU 42 HG -0.71 0.05 -0.19 -0.04 1.64 0.75 2qz7A1 LEU 42 HD13 -1.05 0.01 -0.45 -0.04 0.93 -0.61 2qz7A1 LEU 42 HD23 -0.65 0.00 -0.19 -0.04 0.89 0.01 2qz7A1 ASP 43 H -0.13 0.63 0.30 -0.55 8.40 8.64 2qz7A1 ASP 43 HA 0.14 0.13 0.92 -0.75 4.63 5.06 2qz7A1 ASP 43 HB2 0.09 -0.03 0.04 -0.04 2.71 2.77 2qz7A1 ASP 43 HB3 0.22 0.12 -0.12 -0.04 2.70 2.87 2qz7A1 ILE 44 H 0.20 0.12 0.13 -0.55 8.25 8.15 2qz7A1 ILE 44 HA 0.18 0.26 0.92 -0.75 4.18 4.79 2qz7A1 ILE 44 HB 0.19 -0.02 0.07 -0.04 1.89 2.09 2qz7A1 ILE 44 HG12 0.23 0.03 -0.10 -0.04 1.49 1.60 2qz7A1 ILE 44 HG13 0.24 -0.09 -0.04 -0.04 1.21 1.28 2qz7A1 ILE 44 HG23 0.22 0.02 -0.15 -0.04 0.93 0.98 2qz7A1 ILE 44 HD13 0.19 0.00 -0.21 -0.04 0.88 0.82 2qz7A1 ILE 45 H 0.22 0.66 0.30 -0.55 8.25 8.88 2qz7A1 ILE 45 HA 0.14 0.33 1.03 -0.75 4.18 4.93 2qz7A1 ILE 45 HB 0.27 -0.07 -0.08 -0.04 1.89 1.97 2qz7A1 ILE 45 HG12 0.15 0.00 -0.17 -0.04 1.49 1.43 2qz7A1 ILE 45 HG13 0.16 -0.02 -0.57 -0.04 1.21 0.75 2qz7A1 ILE 45 HG23 0.06 0.02 -0.15 -0.04 0.93 0.81 2qz7A1 ILE 45 HD13 0.19 -0.02 -0.13 -0.04 0.88 0.88 2qz7A1 ALA 46 H 0.11 0.59 0.37 -0.55 8.40 8.94 2qz7A1 ALA 46 HA 0.15 0.33 1.08 -0.75 4.34 5.14 2qz7A1 ALA 46 HB3 0.34 -0.03 0.00 -0.04 1.41 1.68 2qz7A1 THR 47 H 0.08 0.59 0.43 -0.55 8.28 8.83 2qz7A1 THR 47 HA -0.16 0.25 0.97 -0.75 4.39 4.70 2qz7A1 THR 47 HB -0.49 0.06 0.07 -0.04 4.32 3.92 2qz7A1 THR 47 HG23 -0.11 0.04 -0.05 -0.04 1.22 1.06 2qz7A1 THR 48 H -0.57 0.30 0.38 -0.55 8.28 7.84 2qz7A1 THR 48 HA -0.13 0.31 1.04 -0.75 4.39 4.85 2qz7A1 THR 48 HB -0.29 0.03 0.08 -0.04 4.32 4.11 2qz7A1 THR 48 HG23 -0.32 -0.00 -0.12 -0.04 1.22 0.73 2qz7A1 TYR 49 H 0.04 0.52 0.37 -0.55 8.29 8.67 2qz7A1 TYR 49 HA -0.05 0.10 0.83 -0.75 4.56 4.68 2qz7A1 TYR 49 HB2 -0.05 -0.09 0.09 -0.04 3.06 2.97 2qz7A1 TYR 49 HB3 -0.06 0.13 0.01 -0.04 2.98 3.01 2qz7A1 TYR 49 HD2 -0.05 -0.00 -0.39 -0.04 7.15 6.67 2qz7A1 TYR 49 HE2 -0.06 0.06 -0.24 -0.04 6.85 6.57 2qz7A1 ALA 50 H 0.05 0.23 0.11 -0.55 8.40 8.25 2qz7A1 ALA 50 HA 0.04 0.28 0.68 -0.75 4.34 4.59 2qz7A1 ALA 50 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 2qz7A1 ALA 51 H 0.04 0.77 0.27 -0.55 8.40 8.93 2qz7A1 ALA 51 HA 0.01 0.08 0.42 -0.75 4.34 4.09 2qz7A1 ALA 51 HB3 0.00 0.03 0.06 -0.04 1.41 1.45 2qz7A1 ASP 52 H 0.02 0.06 -0.15 -0.55 8.40 7.78 2qz7A1 ASP 52 HA 0.01 0.16 0.49 -0.75 4.63 4.54 2qz7A1 ASP 52 HB2 0.02 0.01 0.13 -0.04 2.71 2.82 2qz7A1 ASP 52 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 2qz7A1 ALA 53 H 0.04 0.36 -0.68 -0.55 8.40 7.57 2qz7A1 ALA 53 HA 0.04 0.13 0.56 -0.75 4.34 4.32 2qz7A1 ALA 53 HB3 0.05 -0.01 0.03 -0.04 1.41 1.44 2qz7A1 PRO 54 HA 0.00 0.08 0.15 -0.51 4.44 4.16 2qz7A1 PRO 54 HB2 -0.18 0.02 -0.09 -0.04 2.28 2.00 2qz7A1 PRO 54 HB3 -0.11 0.02 -0.00 -0.04 2.02 1.89 2qz7A1 PRO 54 HG2 0.03 -0.01 0.02 -0.04 2.03 2.03 2qz7A1 PRO 54 HG3 -0.00 0.16 0.04 -0.04 2.03 2.19 2qz7A1 PRO 54 HD2 0.07 0.02 0.07 -0.04 3.68 3.79 2qz7A1 PRO 54 HD3 0.03 0.19 -0.11 -0.04 3.65 3.72 2qz7A1 HIS 55 H 0.06 -0.01 -0.28 -0.55 8.41 7.64 2qz7A1 HIS 55 HA -0.31 0.43 0.80 -0.75 4.63 4.80 2qz7A1 HIS 55 HB2 -0.06 -0.10 0.02 -0.04 3.26 3.09 2qz7A1 HIS 55 HB3 -0.08 -0.11 0.19 -0.04 3.20 3.15 2qz7A1 HIS 55 HD2 -0.13 0.28 -0.23 -0.04 6.97 6.83 2qz7A1 HIS 55 HE1 -0.06 -0.05 -0.09 -0.04 7.75 7.51 2qz7A1 GLY 56 H 0.09 0.16 -0.38 -0.55 8.43 7.75 2qz7A1 GLY 56 HA2 0.08 0.02 0.43 -0.51 4.01 4.02 2qz7A1 GLY 56 HA3 0.09 -0.07 0.33 -0.51 4.01 3.86 2qz7A1 ARG 57 H 0.07 -0.03 0.10 -0.55 8.46 8.05 2qz7A1 ARG 57 HA 0.08 0.17 0.51 -0.75 4.34 4.34 2qz7A1 ARG 57 HB2 0.02 -0.07 0.01 -0.04 1.90 1.82 2qz7A1 ARG 57 HB3 0.01 0.10 0.04 -0.04 1.80 1.90 2qz7A1 ARG 57 HG2 0.03 0.05 0.05 -0.04 1.67 1.76 2qz7A1 ARG 57 HG3 0.04 -0.10 0.09 -0.04 1.67 1.66 2qz7A1 ARG 57 HD2 0.02 -0.04 0.01 -0.04 3.22 3.16 2qz7A1 ARG 57 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 2qz7A1 PRO 58 HA -0.78 0.25 0.54 -0.51 4.44 3.93 2qz7A1 PRO 58 HB2 -0.16 -0.11 -0.20 -0.04 2.28 1.77 2qz7A1 PRO 58 HB3 -0.36 0.02 0.06 -0.04 2.02 1.70 2qz7A1 PRO 58 HG2 -0.07 -0.05 -0.04 -0.04 2.03 1.83 2qz7A1 PRO 58 HG3 -0.06 0.20 0.06 -0.04 2.03 2.18 2qz7A1 PRO 58 HD2 -0.01 -0.04 0.18 -0.04 3.68 3.77 2qz7A1 PRO 58 HD3 0.08 0.30 0.19 -0.04 3.65 4.18 2qz7A1 VAL 59 H -0.44 0.71 0.32 -0.55 8.24 8.27 2qz7A1 VAL 59 HA -0.06 0.07 0.58 -0.75 4.13 3.96 2qz7A1 VAL 59 HB -0.31 -0.07 -0.02 -0.04 2.12 1.68 2qz7A1 VAL 59 HG13 0.09 -0.02 -0.09 -0.04 0.97 0.91 2qz7A1 VAL 59 HG23 -0.07 0.01 -0.07 -0.04 0.95 0.78 2qz7A1 TYR 60 H -0.50 0.15 0.20 -0.55 8.29 7.59 2qz7A1 TYR 60 HA -0.07 0.15 0.25 -0.75 4.56 4.13 2qz7A1 TYR 60 HB2 -0.05 0.07 0.12 -0.04 3.06 3.15 2qz7A1 TYR 60 HB3 -0.05 0.15 0.04 -0.04 2.98 3.08 2qz7A1 TYR 60 HD2 -0.04 0.11 -0.39 -0.04 7.15 6.79 2qz7A1 TYR 60 HE2 -0.02 0.00 -0.10 -0.04 6.85 6.69 2qz7A1 VAL 61 H 0.12 0.20 0.15 -0.55 8.24 8.16 2qz7A1 VAL 61 HA -0.00 0.30 0.98 -0.75 4.13 4.66 2qz7A1 VAL 61 HB 0.01 -0.06 0.04 -0.04 2.12 2.07 2qz7A1 VAL 61 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2qz7A1 VAL 61 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.74 2qz7A1 VAL 62 H 0.07 0.81 0.38 -0.55 8.24 8.95 2qz7A1 VAL 62 HA 0.04 0.37 0.95 -0.75 4.13 4.73 2qz7A1 VAL 62 HB 0.06 -0.08 0.07 -0.04 2.12 2.12 2qz7A1 VAL 62 HG13 -0.05 0.00 -0.08 -0.04 0.97 0.80 2qz7A1 VAL 62 HG23 0.20 -0.01 -0.24 -0.04 0.95 0.86 2qz7A1 GLN 63 H -0.00 0.67 0.27 -0.55 8.47 8.86 2qz7A1 GLN 63 HA 0.12 0.27 0.43 -0.75 4.36 4.42 2qz7A1 GLN 63 HB2 0.23 -0.10 0.19 -0.04 2.15 2.43 2qz7A1 GLN 63 HB3 0.11 0.15 0.09 -0.04 2.02 2.33 2qz7A1 GLN 63 HG2 -0.01 0.04 -0.26 -0.04 2.40 2.13 2qz7A1 GLN 63 HG3 -0.09 -0.26 -0.19 -0.04 2.39 1.81 2qz7A1 GLN 63 HE21 0.02 -0.02 -0.14 -0.04 6.97 6.80 2qz7A1 GLN 63 HE22 -0.08 -0.03 -0.15 -0.04 7.69 7.38 2qz7A1 PHE 64 H 0.44 0.17 0.14 -0.55 8.34 8.54 2qz7A1 PHE 64 HA -0.14 0.13 0.27 -0.75 4.62 4.13 2qz7A1 PHE 64 HB2 -0.67 0.03 0.05 -0.04 3.15 2.52 2qz7A1 PHE 64 HB3 -0.01 0.01 0.15 -0.04 3.06 3.16 2qz7A1 PHE 64 HD2 -0.07 0.00 -0.04 -0.04 7.28 7.13 2qz7A1 PHE 64 HE2 0.10 0.00 -0.06 -0.04 7.38 7.37 2qz7A1 PHE 64 HZ 0.15 -0.00 -0.05 -0.04 7.32 7.38 2qz7A1 ASP 65 H -0.76 0.02 -0.31 -0.55 8.40 6.81 2qz7A1 ASP 65 HA -0.40 0.21 0.66 -0.75 4.63 4.34 2qz7A1 ASP 65 HB2 -0.38 0.02 0.12 -0.04 2.71 2.42 2qz7A1 ASP 65 HB3 -1.17 -0.02 -0.05 -0.04 2.70 1.42 2qz7A1 LYS 66 H -0.16 0.48 -0.42 -0.55 8.42 7.76 2qz7A1 LYS 66 HA -0.10 0.12 0.78 -0.75 4.32 4.37 2qz7A1 LYS 66 HB2 -0.05 -0.16 0.02 -0.04 1.87 1.63 2qz7A1 LYS 66 HB3 -0.05 0.18 0.02 -0.04 1.79 1.89 2qz7A1 LYS 66 HG2 -0.08 0.07 -0.07 -0.04 1.46 1.34 2qz7A1 LYS 66 HG3 -0.13 -0.15 -0.50 -0.04 1.46 0.64 2qz7A1 LYS 66 HD2 -0.03 -0.06 -0.20 -0.04 1.69 1.36 2qz7A1 LYS 66 HD3 -0.02 0.06 -0.07 -0.04 1.68 1.60 2qz7A1 LYS 66 HE2 -0.04 0.03 -0.08 -0.04 2.99 2.85 2qz7A1 LYS 66 HE3 -0.04 -0.07 -0.13 -0.04 2.99 2.71 2qz7A1 ARG 67 H -0.08 0.09 0.06 -0.55 8.46 7.96 2qz7A1 ARG 67 HA -0.07 0.11 0.65 -0.75 4.34 4.28 2qz7A1 ARG 67 HB2 -0.08 -0.01 0.04 -0.04 1.90 1.81 2qz7A1 ARG 67 HB3 -0.08 0.05 0.14 -0.04 1.80 1.87 2qz7A1 ARG 67 HG2 -0.05 0.05 -0.00 -0.04 1.67 1.63 2qz7A1 ARG 67 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.55 2qz7A1 ARG 67 HD2 -0.04 0.03 0.05 -0.04 3.22 3.22 2qz7A1 ARG 67 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 2qz7A1 SER 68 H -0.11 0.17 0.17 -0.55 8.46 8.14 2qz7A1 SER 68 HA -0.47 0.20 0.56 -0.75 4.49 4.02 2qz7A1 SER 68 HB2 -0.26 -0.02 0.08 -0.04 3.95 3.71 2qz7A1 SER 68 HB3 -0.06 0.12 0.12 -0.04 3.93 4.07 2qz7A1 PRO 69 HA -0.18 0.17 0.51 -0.51 4.44 4.43 2qz7A1 PRO 69 HB2 -0.16 0.02 0.03 -0.04 2.28 2.13 2qz7A1 PRO 69 HB3 -0.18 0.06 0.11 -0.04 2.02 1.97 2qz7A1 PRO 69 HG2 -0.42 -0.01 0.02 -0.04 2.03 1.58 2qz7A1 PRO 69 HG3 -0.30 0.09 0.05 -0.04 2.03 1.83 2qz7A1 PRO 69 HD2 -2.17 0.01 0.18 -0.04 3.68 1.66 2qz7A1 PRO 69 HD3 -0.77 0.27 0.19 -0.04 3.65 3.30 2qz7A1 ASP 70 H -0.27 -0.03 -0.39 -0.55 8.40 7.16 2qz7A1 ASP 70 HA -0.07 0.21 0.52 -0.75 4.63 4.54 2qz7A1 ASP 70 HB2 -0.00 0.09 0.09 -0.04 2.71 2.84 2qz7A1 ASP 70 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.63 2qz7A1 GLY 71 H -0.13 0.18 -0.33 -0.55 8.43 7.61 2qz7A1 GLY 71 HA2 -0.07 0.09 0.26 -0.51 4.01 3.78 2qz7A1 GLY 71 HA3 -0.05 0.11 0.37 -0.51 4.01 3.93 2qz7A1 THR 72 H -0.06 -0.07 -0.28 -0.55 8.28 7.33 2qz7A1 THR 72 HA -0.04 0.21 0.45 -0.75 4.39 4.26 2qz7A1 THR 72 HB -0.02 0.08 -0.02 -0.04 4.32 4.32 2qz7A1 THR 72 HG23 0.01 0.02 -0.25 -0.04 1.22 0.96 2qz7A1 ILE 73 H -0.09 -0.01 -0.14 -0.55 8.25 7.46 2qz7A1 ILE 73 HA -0.22 0.43 0.96 -0.75 4.18 4.59 2qz7A1 ILE 73 HB -0.13 -0.15 0.06 -0.04 1.89 1.63 2qz7A1 ILE 73 HG12 -0.28 0.05 -0.10 -0.04 1.49 1.12 2qz7A1 ILE 73 HG13 -0.05 -0.20 -0.58 -0.04 1.21 0.34 2qz7A1 ILE 73 HG23 -0.60 0.05 -0.13 -0.04 0.93 0.20 2qz7A1 ILE 73 HD13 0.12 -0.01 -0.14 -0.04 0.88 0.81 2qz7A1 ASN 74 H -0.18 0.71 0.23 -0.55 8.53 8.74 2qz7A1 ASN 74 HA -0.06 0.13 0.76 -0.75 4.76 4.83 2qz7A1 ASN 74 HB2 -0.06 -0.00 -0.17 -0.04 2.88 2.61 2qz7A1 ASN 74 HB3 -0.06 0.03 -0.00 -0.04 2.79 2.72 2qz7A1 ASN 74 HD21 0.00 -0.03 0.06 -0.04 7.03 7.02 2qz7A1 ASN 74 HD22 -0.02 -0.00 0.11 -0.04 7.74 7.78 2qz7A1 SER 76 HA 0.02 -0.06 0.26 -0.75 4.49 3.95 2qz7A1 SER 76 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 2qz7A1 SER 76 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 2qz7A1 ARG 77 H 0.05 0.40 0.25 -0.55 8.46 8.60 2qz7A1 ARG 77 HA -0.19 0.06 0.45 -0.75 4.34 3.91 2qz7A1 ARG 77 HB2 -0.08 0.02 0.12 -0.04 1.90 1.93 2qz7A1 ARG 77 HB3 -0.05 0.11 0.01 -0.04 1.80 1.84 2qz7A1 ARG 77 HG2 0.02 -0.05 -0.18 -0.04 1.67 1.43 2qz7A1 ARG 77 HG3 0.04 -0.10 -0.46 -0.04 1.67 1.11 2qz7A1 ARG 77 HD2 0.01 0.03 -0.11 -0.04 3.22 3.11 2qz7A1 ARG 77 HD3 0.01 -0.04 -0.11 -0.04 3.22 3.04 2qz7A1 HIS 78 H -0.39 0.30 0.32 -0.55 8.41 8.09 2qz7A1 HIS 78 HA 0.11 0.04 0.79 -0.75 4.63 4.81 2qz7A1 HIS 78 HB2 0.09 -0.05 0.12 -0.04 3.26 3.37 2qz7A1 HIS 78 HB3 0.15 0.14 0.07 -0.04 3.20 3.52 2qz7A1 HIS 78 HD2 0.10 0.09 -0.21 -0.04 6.97 6.91 2qz7A1 HIS 78 HE1 0.11 -0.02 -0.02 -0.04 7.75 7.77 2qz7A1 SER 79 H 0.23 0.28 0.25 -0.55 8.46 8.67 2qz7A1 SER 79 HA -0.03 0.17 1.10 -0.75 4.49 4.97 2qz7A1 SER 79 HB2 -0.17 0.22 -0.08 -0.04 3.95 3.88 2qz7A1 SER 79 HB3 -0.20 0.08 0.04 -0.04 3.93 3.80 2qz7A1 ARG 80 H -0.14 0.18 0.21 -0.55 8.46 8.16 2qz7A1 ARG 80 HA -0.73 0.26 0.96 -0.75 4.34 4.07 2qz7A1 ARG 80 HB2 -1.04 0.02 0.17 -0.04 1.90 1.00 2qz7A1 ARG 80 HB3 -0.76 0.00 -0.01 -0.04 1.80 1.00 2qz7A1 ARG 80 HG2 -0.16 -0.03 0.07 -0.04 1.67 1.50 2qz7A1 ARG 80 HG3 -0.18 0.03 -0.01 -0.04 1.67 1.47 2qz7A1 ARG 80 HD2 -0.05 0.01 0.01 -0.04 3.22 3.14 2qz7A1 ARG 80 HD3 -0.12 0.00 0.01 -0.04 3.22 3.07 2qz7A1 THR 81 H 0.02 -0.19 -0.09 -0.55 8.28 7.47 2qz7A1 THR 81 HA 0.12 0.29 0.91 -0.75 4.39 4.96 2qz7A1 THR 81 HB -0.04 0.06 0.07 -0.04 4.32 4.38 2qz7A1 THR 81 HG23 -0.06 -0.00 -0.17 -0.04 1.22 0.95 2qz7A1 GLY 82 H -0.30 -0.14 0.06 -0.55 8.43 7.51 2qz7A1 GLY 82 HA2 -1.38 -0.02 0.29 -0.51 4.01 2.39 2qz7A1 GLY 82 HA3 -1.49 0.24 0.46 -0.51 4.01 2.70 2qz7A1 GLN 83 H -0.26 -0.12 -0.13 -0.55 8.47 7.41 2qz7A1 GLN 83 HA -0.24 0.13 0.36 -0.75 4.36 3.86 2qz7A1 GLN 83 HB2 -0.13 -0.08 0.08 -0.04 2.15 1.98 2qz7A1 GLN 83 HB3 -0.15 -0.04 0.02 -0.04 2.02 1.81 2qz7A1 GLN 83 HG2 -0.08 -0.04 -0.00 -0.04 2.40 2.24 2qz7A1 GLN 83 HG3 -0.13 0.02 -0.00 -0.04 2.39 2.24 2qz7A1 GLN 83 HE21 -0.06 0.06 0.00 -0.04 6.97 6.94 2qz7A1 GLN 83 HE22 -0.08 -0.09 0.00 -0.04 7.69 7.49 2qz7A1 GLY 84 H -0.26 -0.09 -0.09 -0.55 8.43 7.43 2qz7A1 GLY 84 HA2 -0.16 0.02 0.48 -0.51 4.01 3.84 2qz7A1 GLY 84 HA3 -0.15 0.01 0.26 -0.51 4.01 3.62 2qz7A1 PHE 85 H 0.15 0.04 0.13 -0.55 8.34 8.11 2qz7A1 PHE 85 HA -0.11 0.21 0.69 -0.75 4.62 4.66 2qz7A1 PHE 85 HB2 -0.06 -0.04 0.08 -0.04 3.15 3.08 2qz7A1 PHE 85 HB3 -0.07 -0.04 0.07 -0.04 3.06 2.98 2qz7A1 PHE 85 HD2 -0.06 -0.05 0.04 -0.04 7.28 7.17 2qz7A1 PHE 85 HE2 -0.04 -0.02 0.00 -0.04 7.38 7.28 2qz7A1 PHE 85 HZ -0.03 -0.03 0.00 -0.04 7.32 7.22 2qz7A1 GLY 86 H -0.00 0.09 0.10 -0.55 8.43 8.08 2qz7A1 GLY 86 HA2 -0.26 -0.00 0.27 -0.51 4.01 3.51 2qz7A1 GLY 86 HA3 -0.10 0.03 0.41 -0.51 4.01 3.85 2qz7A1 PHE 87 H -0.08 0.08 0.07 -0.55 8.34 7.86 2qz7A1 PHE 87 HA 0.04 0.13 0.45 -0.75 4.62 4.48 2qz7A1 PHE 87 HB2 0.03 -0.01 0.13 -0.04 3.15 3.26 2qz7A1 PHE 87 HB3 0.06 0.03 -0.02 -0.04 3.06 3.09 2qz7A1 PHE 87 HD2 0.08 0.01 -0.32 -0.04 7.28 7.00 2qz7A1 PHE 87 HE2 0.07 0.02 -0.21 -0.04 7.38 7.22 2qz7A1 PHE 87 HZ 0.05 -0.01 -0.15 -0.04 7.32 7.17 2qz7A1 VAL 88 H 0.03 0.36 0.39 -0.55 8.24 8.47 2qz7A1 VAL 88 HA -0.05 0.15 0.53 -0.75 4.13 4.01 2qz7A1 VAL 88 HB -0.30 -0.16 0.04 -0.04 2.12 1.66 2qz7A1 VAL 88 HG13 -0.29 0.08 -0.30 -0.04 0.97 0.43 2qz7A1 VAL 88 HG23 -0.75 -0.01 -0.01 -0.04 0.95 0.14 2qz7A1 GLU 89 H 0.19 0.32 0.02 -0.55 8.60 8.59 2qz7A1 GLU 89 HA 0.13 0.22 0.47 -0.75 4.29 4.35 2qz7A1 GLU 89 HB2 0.31 -0.07 -0.11 -0.04 2.09 2.19 2qz7A1 GLU 89 HB3 0.40 -0.04 0.05 -0.04 1.99 2.36 2qz7A1 GLU 89 HG2 0.25 -0.05 -0.01 -0.04 2.34 2.50 2qz7A1 GLU 89 HG3 0.25 0.27 0.33 -0.04 2.34 3.15 2qz7A1 GLU 90 H 0.13 0.74 0.26 -0.55 8.60 9.18 2qz7A1 GLU 90 HA 0.09 0.30 0.86 -0.75 4.29 4.79 2qz7A1 GLU 90 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 2qz7A1 GLU 90 HB3 0.05 -0.06 -0.26 -0.04 1.99 1.68 2qz7A1 GLU 90 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.23 2qz7A1 GLU 90 HG3 0.05 -0.07 0.18 -0.04 2.34 2.46 2qz7A1 THR 92 HA 0.05 -0.07 0.57 -0.75 4.39 4.19 2qz7A1 THR 92 HB -0.07 -0.02 0.06 -0.04 4.32 4.25 2qz7A1 THR 92 HG23 -0.04 -0.02 -0.18 -0.04 1.22 0.94 2qz7A1 PHE 93 H 0.23 0.85 0.44 -0.55 8.34 9.30 2qz7A1 PHE 93 HA -0.12 0.25 1.07 -0.75 4.62 5.07 2qz7A1 PHE 93 HB2 -0.39 -0.13 0.09 -0.04 3.15 2.68 2qz7A1 PHE 93 HB3 -0.32 0.01 -0.11 -0.04 3.06 2.60 2qz7A1 PHE 93 HD2 -0.13 0.04 -0.10 -0.04 7.28 7.04 2qz7A1 PHE 93 HE2 0.05 -0.02 -0.15 -0.04 7.38 7.22 2qz7A1 PHE 93 HZ 0.11 -0.01 -0.16 -0.04 7.32 7.23 2qz7A1 GLU 94 H -0.06 0.79 0.22 -0.55 8.60 9.01 2qz7A1 GLU 94 HA -0.07 0.11 0.98 -0.75 4.29 4.55 2qz7A1 GLU 94 HB2 -0.04 0.07 0.29 -0.04 2.09 2.37 2qz7A1 GLU 94 HB3 -0.04 -0.05 0.16 -0.04 1.99 2.02 2qz7A1 GLU 94 HG2 -0.05 0.10 -0.07 -0.04 2.34 2.27 2qz7A1 GLU 94 HG3 -0.03 0.01 0.01 -0.04 2.34 2.28 2qz7A1 LEU 95 H -0.25 0.25 -0.23 -0.55 8.37 7.60 2qz7A1 LEU 95 HA -0.56 0.01 0.29 -0.75 4.35 3.33 2qz7A1 LEU 95 HB2 -0.50 0.09 -0.16 -0.04 1.64 1.03 2qz7A1 LEU 95 HB3 -1.90 0.04 -0.10 -0.04 1.64 -0.36 2qz7A1 LEU 95 HG -0.54 -0.01 -0.19 -0.04 1.64 0.85 2qz7A1 LEU 95 HD13 -0.83 -0.02 -0.25 -0.04 0.93 -0.20 2qz7A1 LEU 95 HD23 -0.98 -0.00 -0.15 -0.04 0.89 -0.28 2qz7A1 ASP 96 H -0.08 0.41 -0.04 -0.55 8.40 8.15 2qz7A1 ASP 96 HA 0.26 0.11 0.34 -0.75 4.63 4.58 2qz7A1 ASP 96 HB2 0.09 -0.01 0.12 -0.04 2.71 2.88 2qz7A1 ASP 96 HB3 0.09 0.01 0.17 -0.04 2.70 2.93 2qz7A1 ARG 97 H -0.01 0.35 -0.57 -0.55 8.46 7.68 2qz7A1 ARG 97 HA 0.05 0.13 0.66 -0.75 4.34 4.43 2qz7A1 ARG 97 HB2 -0.01 0.16 0.08 -0.04 1.90 2.09 2qz7A1 ARG 97 HB3 0.01 -0.04 0.08 -0.04 1.80 1.81 2qz7A1 ARG 97 HG2 0.02 0.00 -0.06 -0.04 1.67 1.59 2qz7A1 ARG 97 HG3 0.01 -0.09 -0.16 -0.04 1.67 1.39 2qz7A1 ARG 97 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2qz7A1 ARG 97 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 2qz7A1 LEU 98 H 0.07 0.40 -0.13 -0.55 8.37 8.16 2qz7A1 LEU 98 HA 0.10 -0.10 0.60 -0.75 4.35 4.19 2qz7A1 LEU 98 HB2 0.29 0.20 0.08 -0.04 1.64 2.17 2qz7A1 LEU 98 HB3 0.21 -0.01 -0.02 -0.04 1.64 1.79 2qz7A1 LEU 98 HG -0.08 0.04 -0.00 -0.04 1.64 1.56 2qz7A1 LEU 98 HD13 -0.38 -0.01 -0.09 -0.04 0.93 0.41 2qz7A1 LEU 98 HD23 0.10 -0.04 -0.07 -0.04 0.89 0.84 2qz7A1 SER 99 H 0.11 0.01 0.15 -0.55 8.46 8.18 2qz7A1 SER 99 HA 0.08 0.12 0.43 -0.75 4.49 4.36 2qz7A1 SER 99 HB2 0.08 0.06 0.13 -0.04 3.95 4.18 2qz7A1 SER 99 HB3 0.11 -0.04 0.08 -0.04 3.93 4.03 2qz7A1 PRO 100 HA 0.06 0.23 0.50 -0.51 4.44 4.71 2qz7A1 PRO 100 HB2 0.03 -0.06 0.03 -0.04 2.28 2.23 2qz7A1 PRO 100 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2qz7A1 PRO 100 HG2 0.03 -0.01 0.09 -0.04 2.03 2.10 2qz7A1 PRO 100 HG3 0.05 0.13 0.10 -0.04 2.03 2.27 2qz7A1 PRO 100 HD2 0.05 -0.01 0.22 -0.04 3.68 3.90 2qz7A1 PRO 100 HD3 0.06 0.18 0.22 -0.04 3.65 4.07 2qz7A1 SER 101 H 0.05 0.05 -0.25 -0.55 8.46 7.76 2qz7A1 SER 101 HA 0.03 0.08 0.45 -0.75 4.49 4.29 2qz7A1 SER 101 HB2 0.03 -0.05 0.13 -0.04 3.95 4.02 2qz7A1 SER 101 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 2qz7A1 ILE 102 H 0.12 0.51 -0.51 -0.55 8.25 7.81 2qz7A1 ILE 102 HA 0.09 0.12 0.89 -0.75 4.18 4.53 2qz7A1 ILE 102 HB 0.19 0.11 0.05 -0.04 1.89 2.20 2qz7A1 ILE 102 HG12 0.01 -0.01 -0.18 -0.04 1.49 1.27 2qz7A1 ILE 102 HG13 0.08 -0.11 -0.27 -0.04 1.21 0.88 2qz7A1 ILE 102 HG23 0.19 -0.01 -0.13 -0.04 0.93 0.93 2qz7A1 ILE 102 HD13 0.12 -0.02 -0.05 -0.04 0.88 0.88 2qz7A1 ALA 103 H 0.12 0.48 0.18 -0.55 8.40 8.64 2qz7A1 ALA 103 HA -0.13 0.25 0.95 -0.75 4.34 4.66 2qz7A1 ALA 103 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.31 2qz7A1 ARG 104 H 0.26 0.24 0.19 -0.55 8.46 8.60 2qz7A1 ARG 104 HA 0.35 0.32 0.91 -0.75 4.34 5.17 2qz7A1 ARG 104 HB2 0.01 0.00 -0.09 -0.04 1.90 1.78 2qz7A1 ARG 104 HB3 0.11 -0.02 0.08 -0.04 1.80 1.92 2qz7A1 ARG 104 HG2 -0.01 -0.03 -0.22 -0.04 1.67 1.36 2qz7A1 ARG 104 HG3 0.01 0.04 0.04 -0.04 1.67 1.73 2qz7A1 ARG 104 HD2 -0.26 -0.11 -0.06 -0.04 3.22 2.75 2qz7A1 ARG 104 HD3 -0.52 0.39 -0.01 -0.04 3.22 3.04 2qz7A1 VAL 105 H 0.33 0.82 0.40 -0.55 8.24 9.25 2qz7A1 VAL 105 HA 0.20 0.29 1.03 -0.75 4.13 4.89 2qz7A1 VAL 105 HB 0.18 -0.09 0.07 -0.04 2.12 2.24 2qz7A1 VAL 105 HG13 0.16 0.00 -0.14 -0.04 0.97 0.94 2qz7A1 VAL 105 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.67 2qz7A1 ILE 106 H 0.20 0.57 0.36 -0.55 8.25 8.83 2qz7A1 ILE 106 HA 0.00 0.24 1.07 -0.75 4.18 4.73 2qz7A1 ILE 106 HB -0.03 0.02 0.16 -0.04 1.89 2.01 2qz7A1 ILE 106 HG12 -0.02 -0.02 -0.14 -0.04 1.49 1.27 2qz7A1 ILE 106 HG13 0.01 0.02 0.06 -0.04 1.21 1.26 2qz7A1 ILE 106 HG23 0.06 0.01 -0.03 -0.04 0.93 0.93 2qz7A1 ILE 106 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 2qz7A1 VAL 107 H 0.01 0.60 0.40 -0.55 8.24 8.70 2qz7A1 VAL 107 HA 0.18 0.32 1.19 -0.75 4.13 5.06 2qz7A1 VAL 107 HB 0.28 -0.02 -0.10 -0.04 2.12 2.23 2qz7A1 VAL 107 HG13 0.10 -0.01 -0.02 -0.04 0.97 1.00 2qz7A1 VAL 107 HG23 0.33 0.01 -0.09 -0.04 0.95 1.16 2qz7A1 GLY 108 H 0.23 0.74 0.43 -0.55 8.43 9.28 2qz7A1 GLY 108 HA2 0.24 -0.03 0.73 -0.51 4.01 4.44 2qz7A1 GLY 108 HA3 0.39 0.09 0.43 -0.51 4.01 4.41 2qz7A1 VAL 109 H 0.20 0.72 0.34 -0.55 8.24 8.95 2qz7A1 VAL 109 HA 0.12 0.31 1.03 -0.75 4.13 4.84 2qz7A1 VAL 109 HB 0.20 -0.02 0.01 -0.04 2.12 2.27 2qz7A1 VAL 109 HG13 -0.05 -0.00 -0.26 -0.04 0.97 0.61 2qz7A1 VAL 109 HG23 0.32 -0.02 -0.27 -0.04 0.95 0.93 2qz7A1 ALA 110 H -0.06 0.64 0.32 -0.55 8.40 8.75 2qz7A1 ALA 110 HA -0.41 0.19 1.13 -0.75 4.34 4.49 2qz7A1 ALA 110 HB3 -0.23 -0.00 -0.05 -0.04 1.41 1.09 2qz7A1 ILE 111 H -0.45 0.79 0.37 -0.55 8.25 8.41 2qz7A1 ILE 111 HA -0.38 0.11 0.96 -0.75 4.18 4.12 2qz7A1 ILE 111 HB -0.47 0.14 0.18 -0.04 1.89 1.71 2qz7A1 ILE 111 HG12 -0.82 -0.06 -0.19 -0.04 1.49 0.38 2qz7A1 ILE 111 HG13 -1.04 -0.10 -0.19 -0.04 1.21 -0.16 2qz7A1 ILE 111 HG23 -0.35 0.03 -0.14 -0.04 0.93 0.44 2qz7A1 ILE 111 HD13 -1.21 0.02 -0.31 -0.04 0.88 -0.66 2qz7A1 HIS 112 H -0.03 0.76 0.33 -0.55 8.41 8.92 2qz7A1 HIS 112 HA -0.17 -0.06 0.72 -0.75 4.63 4.37 2qz7A1 HIS 112 HB2 -0.15 0.09 0.21 -0.04 3.26 3.37 2qz7A1 HIS 112 HB3 -0.12 -0.17 0.12 -0.04 3.20 2.99 2qz7A1 HIS 112 HD2 -0.55 0.25 -0.17 -0.04 6.97 6.45 2qz7A1 HIS 112 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.58 2qz7A1 GLN 113 H -0.06 0.02 0.24 -0.55 8.47 8.13 2qz7A1 GLN 113 HA -0.06 0.42 0.79 -0.75 4.36 4.75 2qz7A1 GLN 113 HB2 -0.05 -0.11 0.10 -0.04 2.15 2.06 2qz7A1 GLN 113 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 2qz7A1 GLN 113 HG2 -0.14 0.15 0.02 -0.04 2.40 2.39 2qz7A1 GLN 113 HG3 -0.06 -0.06 -0.06 -0.04 2.39 2.18 2qz7A1 GLN 113 HE21 -0.28 0.56 0.20 -0.04 6.97 7.42 2qz7A1 GLN 113 HE22 -0.24 0.34 -0.10 -0.04 7.69 7.65 2qz7A1 ASP 114 H 0.03 0.08 -0.05 -0.55 8.40 7.92 2qz7A1 ASP 114 HA 0.01 0.09 0.30 -0.75 4.63 4.28 2qz7A1 ASP 114 HB2 0.03 0.05 0.12 -0.04 2.71 2.87 2qz7A1 ASP 114 HB3 0.04 -0.05 0.10 -0.04 2.70 2.75 2qz7A1 ASN 115 H 0.01 0.16 -0.38 -0.55 8.53 7.77 2qz7A1 ASN 115 HA 0.00 0.16 0.87 -0.75 4.76 5.04 2qz7A1 ASN 115 HB2 0.00 0.11 0.01 -0.04 2.88 2.96 2qz7A1 ASN 115 HB3 -0.01 0.01 0.17 -0.04 2.79 2.92 2qz7A1 ASN 115 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.90 2qz7A1 ASN 115 HD22 0.02 0.19 -0.07 -0.04 7.74 7.84 2qz7A1 GLY 116 H 0.00 0.26 -0.29 -0.55 8.43 7.86 2qz7A1 GLY 116 HA2 0.02 -0.07 0.32 -0.51 4.01 3.77 2qz7A1 GLY 116 HA3 0.01 0.19 0.74 -0.51 4.01 4.44 2qz7A1 HIS 117 H 0.10 0.05 0.12 -0.55 8.41 8.14 2qz7A1 HIS 117 HA -0.05 0.02 0.43 -0.75 4.63 4.27 2qz7A1 HIS 117 HB2 -0.03 -0.03 0.13 -0.04 3.26 3.30 2qz7A1 HIS 117 HB3 -0.03 -0.02 0.17 -0.04 3.20 3.28 2qz7A1 HIS 117 HD2 -0.02 -0.03 -0.07 -0.04 6.97 6.80 2qz7A1 HIS 117 HE1 -0.03 0.03 -0.04 -0.04 7.75 7.67 2qz7A1 LYS 118 H -0.30 0.18 0.20 -0.55 8.42 7.93 2qz7A1 LYS 118 HA -0.27 0.07 0.93 -0.75 4.32 4.30 2qz7A1 LYS 118 HB2 -0.12 0.09 -0.26 -0.04 1.87 1.54 2qz7A1 LYS 118 HB3 -0.20 0.06 0.07 -0.04 1.79 1.68 2qz7A1 LYS 118 HG2 -0.28 0.07 -0.20 -0.04 1.46 1.01 2qz7A1 LYS 118 HG3 -0.13 -0.02 -0.05 -0.04 1.46 1.22 2qz7A1 LYS 118 HD2 -0.12 0.03 -0.05 -0.04 1.69 1.50 2qz7A1 LYS 118 HD3 -0.20 -0.04 -0.12 -0.04 1.68 1.28 2qz7A1 LYS 118 HE2 0.15 -0.00 -0.10 -0.04 2.99 2.99 2qz7A1 LYS 118 HE3 0.01 0.02 -0.13 -0.04 2.99 2.85 2qz7A1 THR 119 H -0.27 0.07 0.13 -0.55 8.28 7.66 2qz7A1 THR 119 HA -0.34 0.39 0.82 -0.75 4.39 4.51 2qz7A1 THR 119 HB -0.05 0.10 -0.06 -0.04 4.32 4.27 2qz7A1 THR 119 HG23 -0.24 -0.01 -0.29 -0.04 1.22 0.64 2qz7A1 PHE 120 H -0.01 0.45 0.20 -0.55 8.34 8.42 2qz7A1 PHE 120 HA -0.23 0.06 0.42 -0.75 4.62 4.12 2qz7A1 PHE 120 HB2 -0.06 0.09 0.08 -0.04 3.15 3.23 2qz7A1 PHE 120 HB3 -0.06 -0.01 -0.02 -0.04 3.06 2.93 2qz7A1 PHE 120 HD2 -0.40 0.09 -0.05 -0.04 7.28 6.87 2qz7A1 PHE 120 HE2 -0.69 -0.08 -0.37 -0.04 7.38 6.19 2qz7A1 PHE 120 HZ -0.44 0.10 -0.18 -0.04 7.32 6.75 2qz7A1 ASP 121 H 0.04 0.43 -0.04 -0.55 8.40 8.28 2qz7A1 ASP 121 HA 0.05 0.08 0.52 -0.75 4.63 4.53 2qz7A1 ASP 121 HB2 0.04 0.01 0.08 -0.04 2.71 2.79 2qz7A1 ASP 121 HB3 0.01 -0.01 -0.06 -0.04 2.70 2.60 2qz7A1 ASP 122 H -0.10 0.17 -0.32 -0.55 8.40 7.61 2qz7A1 ASP 122 HA -0.04 0.05 0.55 -0.75 4.63 4.43 2qz7A1 ASP 122 HB2 -0.19 0.20 0.05 -0.04 2.71 2.73 2qz7A1 ASP 122 HB3 -0.09 0.01 0.11 -0.04 2.70 2.69 2qz7A1 VAL 123 H -0.10 0.36 -0.57 -0.55 8.24 7.38 2qz7A1 VAL 123 HA -0.25 0.17 0.88 -0.75 4.13 4.17 2qz7A1 VAL 123 HB -0.20 -0.01 0.03 -0.04 2.12 1.90 2qz7A1 VAL 123 HG13 -0.14 0.01 -0.13 -0.04 0.97 0.66 2qz7A1 VAL 123 HG23 -0.60 0.04 -0.23 -0.04 0.95 0.11 2qz7A1 SER 124 H 0.06 0.20 0.10 -0.55 8.46 8.27 2qz7A1 SER 124 HA 0.07 0.11 0.51 -0.75 4.49 4.42 2qz7A1 SER 124 HB2 0.07 -0.04 0.05 -0.04 3.95 3.99 2qz7A1 SER 124 HB3 0.06 0.02 0.04 -0.04 3.93 4.01 2qz7A1 ASN 125 H 0.09 0.14 0.19 -0.55 8.53 8.40 2qz7A1 ASN 125 HA 0.10 0.03 0.31 -0.75 4.76 4.45 2qz7A1 ASN 125 HB2 0.07 0.11 -0.32 -0.04 2.88 2.70 2qz7A1 ASN 125 HB3 0.06 -0.02 0.09 -0.04 2.79 2.89 2qz7A1 ASN 125 HD21 0.05 -0.01 -0.03 -0.04 7.03 7.00 2qz7A1 ASN 125 HD22 0.05 0.04 -0.15 -0.04 7.74 7.64 2qz7A1 THR 126 H 0.18 0.17 -0.15 -0.55 8.28 7.92 2qz7A1 THR 126 HA 0.33 0.26 0.77 -0.75 4.39 4.99 2qz7A1 THR 126 HB 0.24 -0.07 -0.06 -0.04 4.32 4.39 2qz7A1 THR 126 HG23 0.08 0.05 -0.09 -0.04 1.22 1.22 2qz7A1 GLY 127 H 0.41 0.62 0.34 -0.55 8.43 9.26 2qz7A1 GLY 127 HA2 0.22 0.23 0.83 -0.51 4.01 4.77 2qz7A1 GLY 127 HA3 0.23 -0.04 0.23 -0.51 4.01 3.93 2qz7A1 VAL 128 H 0.04 0.51 0.37 -0.55 8.24 8.61 2qz7A1 VAL 128 HA 0.25 0.41 1.05 -0.75 4.13 5.08 2qz7A1 VAL 128 HB 0.31 0.01 -0.18 -0.04 2.12 2.22 2qz7A1 VAL 128 HG13 -0.27 -0.01 -0.09 -0.04 0.97 0.56 2qz7A1 VAL 128 HG23 0.15 0.01 -0.11 -0.04 0.95 0.96 2qz7A1 VAL 129 H -0.04 0.60 0.35 -0.55 8.24 8.61 2qz7A1 VAL 129 HA -0.02 0.27 0.94 -0.75 4.13 4.57 2qz7A1 VAL 129 HB -0.31 -0.04 0.11 -0.04 2.12 1.84 2qz7A1 VAL 129 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.74 2qz7A1 VAL 129 HG23 0.17 -0.02 -0.12 -0.04 0.95 0.94 2qz7A1 VAL 130 H -0.05 0.73 0.37 -0.55 8.24 8.74 2qz7A1 VAL 130 HA -0.01 0.36 1.11 -0.75 4.13 4.84 2qz7A1 VAL 130 HB -0.09 -0.11 0.15 -0.04 2.12 2.04 2qz7A1 VAL 130 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 2qz7A1 VAL 130 HG23 0.07 0.00 -0.16 -0.04 0.95 0.82 2qz7A1 ALA 131 H -0.05 0.61 0.40 -0.55 8.40 8.81 2qz7A1 ALA 131 HA -0.12 0.09 1.00 -0.75 4.34 4.55 2qz7A1 ALA 131 HB3 -0.08 0.02 -0.23 -0.04 1.41 1.08 2qz7A1 GLU 132 H -0.08 0.66 0.19 -0.55 8.60 8.82 2qz7A1 GLU 132 HA -0.08 0.20 1.03 -0.75 4.29 4.69 2qz7A1 GLU 132 HB2 -0.05 -0.01 0.15 -0.04 2.09 2.14 2qz7A1 GLU 132 HB3 -0.03 -0.04 0.25 -0.04 1.99 2.13 2qz7A1 GLU 132 HG2 -0.03 -0.07 -0.04 -0.04 2.34 2.16 2qz7A1 GLU 132 HG3 -0.05 0.59 0.35 -0.04 2.34 3.19 2qz7A1 GLY 133 H -0.10 0.17 -0.06 -0.55 8.43 7.89 2qz7A1 GLY 133 HA2 -0.24 0.06 0.26 -0.51 4.01 3.58 2qz7A1 GLY 133 HA3 -0.13 0.01 0.51 -0.51 4.01 3.88 2qz7A1 TYR 134 H 0.00 0.11 0.19 -0.55 8.29 8.04 2qz7A1 TYR 134 HA -0.01 0.17 0.69 -0.75 4.56 4.66 2qz7A1 TYR 134 HB2 -0.00 0.01 0.08 -0.04 3.06 3.11 2qz7A1 TYR 134 HB3 -0.00 0.00 0.15 -0.04 2.98 3.09 2qz7A1 TYR 134 HD2 0.00 0.01 0.02 -0.04 7.15 7.14 2qz7A1 TYR 134 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 2qz7A1 ARG 135 H 0.02 0.65 -0.17 -0.55 8.46 8.41 2qz7A1 ARG 135 HA 0.03 0.12 0.87 -0.75 4.34 4.61 2qz7A1 ARG 135 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 2qz7A1 ARG 135 HB3 -0.02 -0.09 0.19 -0.04 1.80 1.84 2qz7A1 ARG 135 HG2 -0.01 0.09 -0.12 -0.04 1.67 1.59 2qz7A1 ARG 135 HG3 0.01 -0.00 0.06 -0.04 1.67 1.70 2qz7A1 ARG 135 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 2qz7A1 ARG 135 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 2qz7A1 GLU 136 H 0.01 0.18 0.08 -0.55 8.60 8.32 2qz7A1 GLU 136 HA -0.06 0.06 0.53 -0.75 4.29 4.07 2qz7A1 GLU 136 HB2 0.01 0.02 0.05 -0.04 2.09 2.12 2qz7A1 GLU 136 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.99 2qz7A1 GLU 136 HG2 -0.04 0.01 -0.18 -0.04 2.34 2.08 2qz7A1 GLU 136 HG3 -0.01 0.00 -0.08 -0.04 2.34 2.21 2qz7A1 LEU 137 H -0.16 0.74 0.54 -0.55 8.37 8.94 2qz7A1 LEU 137 HA -0.26 0.15 0.86 -0.75 4.35 4.34 2qz7A1 LEU 137 HB2 -0.53 0.02 -0.08 -0.04 1.64 1.00 2qz7A1 LEU 137 HB3 -1.72 -0.05 -0.04 -0.04 1.64 -0.21 2qz7A1 LEU 137 HG -0.23 -0.01 -0.11 -0.04 1.64 1.25 2qz7A1 LEU 137 HD13 -0.26 -0.01 -0.17 -0.04 0.93 0.45 2qz7A1 LEU 137 HD23 -0.21 0.02 -0.08 -0.04 0.89 0.57 2qz7A1 LEU 138 H -0.13 0.47 0.33 -0.55 8.37 8.49 2qz7A1 LEU 138 HA 0.01 0.14 0.75 -0.75 4.35 4.51 2qz7A1 LEU 138 HB2 0.23 0.10 -0.18 -0.04 1.64 1.74 2qz7A1 LEU 138 HB3 0.02 -0.09 -0.00 -0.04 1.64 1.53 2qz7A1 LEU 138 HG -0.02 -0.05 -0.38 -0.04 1.64 1.16 2qz7A1 LEU 138 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 2qz7A1 LEU 138 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2qz7A1 THR 139 H -0.00 0.25 0.18 -0.55 8.28 8.17 2qz7A1 THR 139 HA -0.00 0.33 0.79 -0.75 4.39 4.75 2qz7A1 THR 139 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 2qz7A1 THR 139 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 2qz7A1 ASP 140 H -0.07 0.60 0.31 -0.55 8.40 8.70 2qz7A1 ASP 140 HA -0.11 0.12 0.83 -0.75 4.63 4.72 2qz7A1 ASP 140 HB2 -0.20 0.05 -0.22 -0.04 2.71 2.30 2qz7A1 ASP 140 HB3 -0.56 0.02 -0.04 -0.04 2.70 2.08 2qz7A1 GLY 141 H -0.10 0.09 0.17 -0.55 8.43 8.05 2qz7A1 GLY 141 HA2 0.07 0.43 0.97 -0.51 4.01 4.96 2qz7A1 GLY 141 HA3 0.04 0.02 0.40 -0.51 4.01 3.96 2qz7A1 PHE 142 H -0.37 0.02 -0.13 -0.55 8.34 7.31 2qz7A1 PHE 142 HA -0.20 -0.01 0.19 -0.75 4.62 3.84 2qz7A1 PHE 142 HB2 -0.15 0.30 -0.14 -0.04 3.15 3.11 2qz7A1 PHE 142 HB3 -0.68 -0.01 -0.00 -0.04 3.06 2.33 2qz7A1 PHE 142 HD2 -0.41 0.08 -0.38 -0.04 7.28 6.53 2qz7A1 PHE 142 HE2 -0.05 0.03 -0.28 -0.04 7.38 7.04 2qz7A1 PHE 142 HZ 0.05 0.00 -0.21 -0.04 7.32 7.12 2qz7A1 GLU 143 H -0.00 0.00 -0.27 -0.55 8.60 7.78 2qz7A1 GLU 143 HA 0.06 0.18 0.32 -0.75 4.29 4.10 2qz7A1 GLU 143 HB2 0.00 -0.06 0.06 -0.04 2.09 2.05 2qz7A1 GLU 143 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 2qz7A1 GLU 143 HG2 0.03 0.04 0.01 -0.04 2.34 2.37 2qz7A1 GLU 143 HG3 0.05 0.14 -0.04 -0.04 2.34 2.45 2qz7A1 ARG 144 H -0.02 0.02 -0.20 -0.55 8.46 7.71 2qz7A1 ARG 144 HA 0.00 0.13 0.39 -0.75 4.34 4.11 2qz7A1 ARG 144 HB2 -0.03 -0.06 0.01 -0.04 1.90 1.78 2qz7A1 ARG 144 HB3 -0.01 0.09 -0.00 -0.04 1.80 1.83 2qz7A1 ARG 144 HG2 -0.01 0.05 0.04 -0.04 1.67 1.71 2qz7A1 ARG 144 HG3 -0.01 -0.08 0.00 -0.04 1.67 1.54 2qz7A1 ARG 144 HD2 -0.02 0.08 0.02 -0.04 3.22 3.25 2qz7A1 ARG 144 HD3 -0.02 0.01 0.02 -0.04 3.22 3.20 2qz7A1 VAL 145 H 0.02 0.26 -0.70 -0.55 8.24 7.26 2qz7A1 VAL 145 HA 0.04 0.17 0.80 -0.75 4.13 4.38 2qz7A1 VAL 145 HB 0.06 -0.02 0.13 -0.04 2.12 2.25 2qz7A1 VAL 145 HG13 0.02 -0.01 -0.32 -0.04 0.97 0.63 2qz7A1 VAL 145 HG23 -0.11 -0.01 -0.11 -0.04 0.95 0.68 2qz7A1 ALA 146 H 0.05 0.31 -0.22 -0.55 8.40 8.00 2qz7A1 ALA 146 HA 0.13 0.10 0.34 -0.75 4.34 4.15 2qz7A1 ALA 146 HB3 0.05 0.02 0.09 -0.04 1.41 1.54 2qz7A1 GLY 147 H 0.06 0.09 -0.22 -0.55 8.43 7.81 2qz7A1 GLY 147 HA2 0.05 0.08 0.48 -0.51 4.01 4.11 2qz7A1 GLY 147 HA3 0.06 0.01 0.26 -0.51 4.01 3.82 2qz7A1 ALA 148 H 0.15 0.43 -0.35 -0.55 8.40 8.08 2qz7A1 ALA 148 HA 0.08 0.13 0.55 -0.75 4.34 4.34 2qz7A1 ALA 148 HB3 0.19 0.03 0.20 -0.04 1.41 1.79 2qz7A1 THR 149 H 0.02 0.40 0.44 -0.55 8.28 8.59 2qz7A1 THR 149 HA -0.31 0.28 0.85 -0.75 4.39 4.45 2qz7A1 THR 149 HB -0.17 0.04 0.08 -0.04 4.32 4.23 2qz7A1 THR 149 HG23 -0.05 0.01 -0.03 -0.04 1.22 1.10 2qz7A1 ALA 150 H 0.01 0.30 0.19 -0.55 8.40 8.35 2qz7A1 ALA 150 HA -0.28 0.23 0.83 -0.75 4.34 4.37 2qz7A1 ALA 150 HB3 -0.99 -0.01 -0.10 -0.04 1.41 0.27 2qz7A1 ALA 151 H -0.22 0.66 0.32 -0.55 8.40 8.61 2qz7A1 ALA 151 HA 0.36 0.21 0.81 -0.75 4.34 4.97 2qz7A1 ALA 151 HB3 0.08 -0.00 -0.07 -0.04 1.41 1.38 2qz7A1 THR 152 H 0.48 0.37 0.26 -0.55 8.28 8.84 2qz7A1 THR 152 HA 0.28 0.03 0.75 -0.75 4.39 4.71 2qz7A1 THR 152 HB 0.11 0.02 0.09 -0.04 4.32 4.50 2qz7A1 THR 152 HG23 0.11 0.00 -0.10 -0.04 1.22 1.19 2qz7A1 VAL 153 H 0.12 0.61 0.50 -0.55 8.24 8.92 2qz7A1 VAL 153 HA 0.03 0.12 0.71 -0.75 4.13 4.24 2qz7A1 VAL 153 HB -0.02 -0.10 -0.02 -0.04 2.12 1.95 2qz7A1 VAL 153 HG13 0.14 0.00 -0.23 -0.04 0.97 0.84 2qz7A1 VAL 153 HG23 0.10 0.02 -0.20 -0.04 0.95 0.82 2qz7A1 ALA 154 H -0.00 0.43 0.35 -0.55 8.40 8.63 2qz7A1 ALA 154 HA -0.18 0.16 0.97 -0.75 4.34 4.53 2qz7A1 ALA 154 HB3 -0.08 -0.01 -0.13 -0.04 1.41 1.15 2qz7A1 GLU 155 H -0.46 0.67 0.34 -0.55 8.60 8.61 2qz7A1 GLU 155 HA -0.23 0.30 1.15 -0.75 4.29 4.76 2qz7A1 GLU 155 HB2 -0.14 -0.00 -0.06 -0.04 2.09 1.85 2qz7A1 GLU 155 HB3 -0.22 -0.06 0.08 -0.04 1.99 1.74 2qz7A1 GLU 155 HG2 -0.06 0.01 -0.34 -0.04 2.34 1.91 2qz7A1 GLU 155 HG3 -0.08 0.08 -0.02 -0.04 2.34 2.27 2qz7A1 PHE 156 H -0.01 0.74 0.37 -0.55 8.34 8.88 2qz7A1 PHE 156 HA 0.17 0.45 1.05 -0.75 4.62 5.54 2qz7A1 PHE 156 HB2 -0.04 -0.06 0.07 -0.04 3.15 3.07 2qz7A1 PHE 156 HB3 0.21 0.00 -0.01 -0.04 3.06 3.22 2qz7A1 PHE 156 HD2 -0.09 0.04 -0.17 -0.04 7.28 7.03 2qz7A1 PHE 156 HE2 -0.30 -0.02 -0.18 -0.04 7.38 6.83 2qz7A1 PHE 156 HZ -0.16 -0.03 -0.18 -0.04 7.32 6.91 2qz7A1 THR 157 H 0.34 0.46 0.30 -0.55 8.28 8.83 2qz7A1 THR 157 HA 0.19 0.32 0.92 -0.75 4.39 5.07 2qz7A1 THR 157 HB -0.03 0.11 0.11 -0.04 4.32 4.47 2qz7A1 THR 157 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 2qz7A1 ARG 158 H -0.41 0.51 0.25 -0.55 8.46 8.25 2qz7A1 ARG 158 HA -0.63 0.12 0.55 -0.75 4.34 3.63 2qz7A1 ARG 158 HB2 -0.43 -0.02 0.13 -0.04 1.90 1.54 2qz7A1 ARG 158 HB3 -0.47 -0.02 -0.05 -0.04 1.80 1.21 2qz7A1 ARG 158 HG2 -2.03 0.03 -0.10 -0.04 1.67 -0.47 2qz7A1 ARG 158 HG3 -1.70 -0.06 0.02 -0.04 1.67 -0.11 2qz7A1 ARG 158 HD2 -0.31 -0.06 0.05 -0.04 3.22 2.85 2qz7A1 ARG 158 HD3 -0.37 -0.04 0.05 -0.04 3.22 2.82 2qz7A1 ASN 159 H -0.21 0.75 0.10 -0.55 8.53 8.63 2qz7A1 ASN 159 HA -0.08 0.12 0.58 -0.75 4.76 4.63 2qz7A1 ASN 159 HB2 -0.09 0.03 0.18 -0.04 2.88 2.96 2qz7A1 ASN 159 HB3 -0.06 -0.37 0.15 -0.04 2.79 2.47 2qz7A1 ASN 159 HD21 -0.00 0.04 0.02 -0.04 7.03 7.04 2qz7A1 ASN 159 HD22 -0.02 -0.06 0.04 -0.04 7.74 7.67 2qz7A1 ALA 160 H -0.05 0.13 0.16 -0.55 8.40 8.10 2qz7A1 ALA 160 HA -0.06 0.18 0.66 -0.75 4.34 4.37 2qz7A1 ALA 160 HB3 -0.03 0.00 0.12 -0.04 1.41 1.46 2qz7A1 SER 161 H -0.05 0.03 -0.02 -0.55 8.46 7.88 2qz7A1 SER 161 HA -0.03 0.17 0.50 -0.75 4.49 4.38 2qz7A1 SER 161 HB2 -0.02 0.05 0.12 -0.04 3.95 4.06 2qz7A1 SER 161 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.93 2qz7A1 GLY 162 H -0.11 -0.00 -0.73 -0.55 8.43 7.04 2qz7A1 GLY 162 HA2 -0.21 0.15 0.16 -0.51 4.01 3.60 2qz7A1 GLY 162 HA3 -0.11 0.15 0.34 -0.51 4.01 3.88 2qz7A1 ALA 163 H -0.08 -0.07 -0.34 -0.55 8.40 7.36 2qz7A1 ALA 163 HA -0.03 0.17 0.61 -0.75 4.34 4.34 2qz7A1 ALA 163 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 2qz7A1 TRP 164 H 0.23 0.22 0.17 -0.55 7.97 8.04 2qz7A1 TRP 164 HA 0.06 0.28 0.63 -0.75 4.62 4.84 2qz7A1 TRP 164 HB2 0.02 0.11 0.14 -0.04 3.23 3.46 2qz7A1 TRP 164 HB3 0.07 -0.04 -0.13 -0.04 3.23 3.09 2qz7A1 TRP 164 HD1 0.01 0.03 -0.05 -0.04 7.22 7.17 2qz7A1 TRP 164 HE1 0.02 0.17 -0.13 -0.04 10.20 10.23 2qz7A1 TRP 164 HE3 0.13 -0.05 -0.38 -0.04 7.59 7.24 2qz7A1 TRP 164 HZ2 0.03 0.16 -0.08 -0.04 7.44 7.51 2qz7A1 TRP 164 HZ3 0.09 0.10 -0.58 -0.04 7.13 6.70 2qz7A1 TRP 164 HH2 0.05 -0.08 -0.48 -0.04 7.19 6.63 2qz7A1 GLU 165 H 0.27 0.75 0.41 -0.55 8.60 9.49 2qz7A1 GLU 165 HA 0.23 0.08 0.94 -0.75 4.29 4.78 2qz7A1 GLU 165 HB2 0.08 0.06 0.05 -0.04 2.09 2.24 2qz7A1 GLU 165 HB3 0.10 0.04 0.07 -0.04 1.99 2.16 2qz7A1 GLU 165 HG2 0.09 -0.01 -0.03 -0.04 2.34 2.35 2qz7A1 GLU 165 HG3 0.08 -0.00 -0.48 -0.04 2.34 1.89 2qz7A1 PHE 166 H 0.31 0.13 0.20 -0.55 8.34 8.42 2qz7A1 PHE 166 HA 0.00 0.33 0.96 -0.75 4.62 5.16 2qz7A1 PHE 166 HB2 0.25 -0.01 -0.02 -0.04 3.15 3.32 2qz7A1 PHE 166 HB3 0.10 -0.04 0.10 -0.04 3.06 3.19 2qz7A1 PHE 166 HD2 -0.15 0.00 -0.10 -0.04 7.28 6.99 2qz7A1 PHE 166 HE2 -0.07 0.02 -0.10 -0.04 7.38 7.19 2qz7A1 PHE 166 HZ -0.05 -0.00 -0.17 -0.04 7.32 7.06 2qz7A1 ARG 167 H -0.66 0.64 0.36 -0.55 8.46 8.24 2qz7A1 ARG 167 HA -0.73 0.06 0.48 -0.75 4.34 3.40 2qz7A1 ARG 167 HB2 -0.26 0.02 0.00 -0.04 1.90 1.62 2qz7A1 ARG 167 HB3 -0.28 0.12 -0.04 -0.04 1.80 1.56 2qz7A1 ARG 167 HG2 -0.19 -0.05 0.15 -0.04 1.67 1.54 2qz7A1 ARG 167 HG3 -0.17 0.20 0.04 -0.04 1.67 1.69 2qz7A1 ARG 167 HD2 -0.07 -0.03 -0.04 -0.04 3.22 3.04 2qz7A1 ARG 167 HD3 -0.10 0.01 -0.08 -0.04 3.22 3.01 2qz7A1 GLU 168 H -0.61 0.13 0.11 -0.55 8.60 7.68 2qz7A1 GLU 168 HA -0.24 0.12 0.67 -0.75 4.29 4.10 2qz7A1 GLU 168 HB2 -0.04 0.02 0.17 -0.04 2.09 2.19 2qz7A1 GLU 168 HB3 -0.11 -0.00 0.14 -0.04 1.99 1.97 2qz7A1 GLU 168 HG2 -0.04 -0.05 -0.01 -0.04 2.34 2.20 2qz7A1 GLU 168 HG3 0.05 0.02 0.09 -0.04 2.34 2.46 2qz7A1 ALA 169 H -0.10 0.62 -0.10 -0.55 8.40 8.28 2qz7A1 ALA 169 HA -0.07 0.17 0.56 -0.75 4.34 4.24 2qz7A1 ALA 169 HB3 -0.08 0.00 -0.22 -0.04 1.41 1.07 2qz7A1 VAL 170 H -0.03 0.10 -0.13 -0.55 8.24 7.63 2qz7A1 VAL 170 HA 0.03 0.47 0.66 -0.75 4.13 4.54 2qz7A1 VAL 170 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 2qz7A1 VAL 170 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.72 2qz7A1 VAL 170 HG23 -0.06 -0.02 0.05 -0.04 0.95 0.87 2qz7A1 ARG 171 H 0.15 0.50 0.25 -0.55 8.46 8.80 2qz7A1 ARG 171 HA 0.02 0.07 0.78 -0.75 4.34 4.46 2qz7A1 ARG 171 HB2 0.05 0.03 -0.31 -0.04 1.90 1.62 2qz7A1 ARG 171 HB3 0.24 -0.01 -0.02 -0.04 1.80 1.96 2qz7A1 ARG 171 HG2 -0.32 0.12 -0.19 -0.04 1.67 1.24 2qz7A1 ARG 171 HG3 -0.11 -0.04 0.02 -0.04 1.67 1.50 2qz7A1 ARG 171 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.09 2qz7A1 ARG 171 HD3 0.16 0.02 -0.10 -0.04 3.22 3.25 2qz7A1 GLY 172 H -0.01 0.12 0.15 -0.55 8.43 8.14 2qz7A1 GLY 172 HA2 0.20 0.20 0.83 -0.51 4.01 4.72 2qz7A1 GLY 172 HA3 0.06 -0.04 0.38 -0.51 4.01 3.90 2qz7A1 PHE 173 H 0.29 0.65 0.47 -0.55 8.34 9.19 2qz7A1 PHE 173 HA 0.07 0.18 0.77 -0.75 4.62 4.89 2qz7A1 PHE 173 HB2 0.05 0.01 -0.08 -0.04 3.15 3.09 2qz7A1 PHE 173 HB3 0.16 -0.19 0.07 -0.04 3.06 3.05 2qz7A1 PHE 173 HD2 0.19 -0.05 -0.17 -0.04 7.28 7.20 2qz7A1 PHE 173 HE2 0.13 0.05 -0.08 -0.04 7.38 7.44 2qz7A1 PHE 173 HZ 0.07 0.13 -0.15 -0.04 7.32 7.32 2qz7A1 ASP 174 H 0.22 0.17 0.16 -0.55 8.40 8.40 2qz7A1 ASP 174 HA 0.09 0.13 0.93 -0.75 4.63 5.03 2qz7A1 ASP 174 HB2 0.07 0.01 0.05 -0.04 2.71 2.80 2qz7A1 ASP 174 HB3 0.07 0.03 0.15 -0.04 2.70 2.91 2qz7A1 SER 175 H 0.16 0.03 -0.04 -0.55 8.46 8.07 2qz7A1 SER 175 HA 0.06 0.12 0.48 -0.75 4.49 4.40 2qz7A1 SER 175 HB2 0.10 -0.06 -0.02 -0.04 3.95 3.92 2qz7A1 SER 175 HB3 0.13 0.04 -0.04 -0.04 3.93 4.02 2qz7A1 ASP 176 H 0.01 0.04 0.14 -0.55 8.40 8.05 2qz7A1 ASP 176 HA -0.11 0.36 0.74 -0.75 4.63 4.88 2qz7A1 ASP 176 HB2 -0.10 0.01 0.21 -0.04 2.71 2.79 2qz7A1 ASP 176 HB3 -0.04 0.08 0.14 -0.04 2.70 2.85 2qz7A1 PRO 177 HA -0.03 0.12 0.26 -0.51 4.44 4.28 2qz7A1 PRO 177 HB2 -0.23 -0.02 -0.02 -0.04 2.28 1.97 2qz7A1 PRO 177 HB3 -0.19 0.08 -0.05 -0.04 2.02 1.81 2qz7A1 PRO 177 HG2 -1.42 0.01 -0.05 -0.04 2.03 0.52 2qz7A1 PRO 177 HG3 -0.54 0.14 -0.30 -0.04 2.03 1.28 2qz7A1 PRO 177 HD2 -0.27 0.00 0.19 -0.04 3.68 3.57 2qz7A1 PRO 177 HD3 -0.28 0.33 0.23 -0.04 3.65 3.89 2qz7A1 VAL 178 H -0.05 0.08 -0.21 -0.55 8.24 7.51 2qz7A1 VAL 178 HA 0.00 0.14 0.31 -0.75 4.13 3.83 2qz7A1 VAL 178 HB -0.01 -0.06 0.03 -0.04 2.12 2.04 2qz7A1 VAL 178 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.84 2qz7A1 VAL 178 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 2qz7A1 LEU 179 H 0.01 0.00 -0.19 -0.55 8.37 7.65 2qz7A1 LEU 179 HA 0.02 0.12 0.43 -0.75 4.35 4.16 2qz7A1 LEU 179 HB2 0.03 -0.03 0.07 -0.04 1.64 1.67 2qz7A1 LEU 179 HB3 0.05 -0.05 0.06 -0.04 1.64 1.66 2qz7A1 LEU 179 HG 0.07 0.04 -0.17 -0.04 1.64 1.54 2qz7A1 LEU 179 HD13 0.03 0.02 0.00 -0.04 0.93 0.94 2qz7A1 LEU 179 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 2qz7A1 PHE 180 H 0.14 0.58 -0.31 -0.55 8.34 8.19 2qz7A1 PHE 180 HA -0.13 -0.04 0.27 -0.75 4.62 3.97 2qz7A1 PHE 180 HB2 -0.10 -0.00 -0.18 -0.04 3.15 2.83 2qz7A1 PHE 180 HB3 -0.11 0.13 -0.03 -0.04 3.06 3.01 2qz7A1 PHE 180 HD2 -0.36 -0.02 -0.17 -0.04 7.28 6.69 2qz7A1 PHE 180 HE2 -0.61 -0.00 -0.30 -0.04 7.38 6.43 2qz7A1 PHE 180 HZ -0.10 0.01 -0.56 -0.04 7.32 6.63 2qz7A1 ALA 181 H 0.00 0.33 -0.38 -0.55 8.40 7.80 2qz7A1 ALA 181 HA -0.37 0.05 0.19 -0.75 4.34 3.46 2qz7A1 ALA 181 HB3 -0.05 0.01 -0.00 -0.04 1.41 1.33 2qz7A1 THR 182 H -0.05 0.24 -0.33 -0.55 8.28 7.59 2qz7A1 THR 182 HA -0.03 0.06 0.53 -0.75 4.39 4.20 2qz7A1 THR 182 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 2qz7A1 THR 182 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 2qz7A1 GLU 183 H -0.13 0.38 -0.44 -0.55 8.60 7.86 2qz7A1 GLU 183 HA 0.03 0.23 0.74 -0.75 4.29 4.54 2qz7A1 GLU 183 HB2 0.17 -0.03 0.04 -0.04 2.09 2.22 2qz7A1 GLU 183 HB3 0.08 -0.05 -0.15 -0.04 1.99 1.82 2qz7A1 GLU 183 HG2 0.02 0.15 0.02 -0.04 2.34 2.49 2qz7A1 GLU 183 HG3 0.10 0.02 0.03 -0.04 2.34 2.45 2qz7A1 GLY 185 HA2 -0.21 -0.12 0.19 -0.51 4.01 3.37 2qz7A1 GLY 185 HA3 -0.33 -0.01 0.10 -0.51 4.01 3.26 2qz7A1 SER 186 H 0.04 0.45 -0.57 -0.55 8.46 7.84 2qz7A1 SER 186 HA 0.05 0.13 0.34 -0.75 4.49 4.26 2qz7A1 SER 186 HB2 0.04 -0.08 0.05 -0.04 3.95 3.92 2qz7A1 SER 186 HB3 0.06 -0.00 0.03 -0.04 3.93 3.97 2qz7A1 ALA 187 H -0.01 0.05 0.17 -0.55 8.40 8.07 2qz7A1 ALA 187 HA -0.17 0.07 0.48 -0.75 4.34 3.96 2qz7A1 ALA 187 HB3 -0.26 -0.02 0.10 -0.04 1.41 1.19 2qz7A1 PRO 188 HA -0.03 0.07 0.44 -0.51 4.44 4.41 2qz7A1 PRO 188 HB2 -0.04 0.02 -0.11 -0.04 2.28 2.11 2qz7A1 PRO 188 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.01 2qz7A1 PRO 188 HG2 -0.01 -0.03 -0.01 -0.04 2.03 1.95 2qz7A1 PRO 188 HG3 0.03 0.10 0.02 -0.04 2.03 2.13 2qz7A1 PRO 188 HD2 -0.07 -0.00 0.12 -0.04 3.68 3.68 2qz7A1 PRO 188 HD3 0.01 0.23 0.20 -0.04 3.65 4.05 2qz7A1 ARG 189 H -0.05 0.08 0.10 -0.55 8.46 8.03 2qz7A1 ARG 189 HA -0.04 0.23 0.90 -0.75 4.34 4.67 2qz7A1 ARG 189 HB2 -0.04 -0.05 0.11 -0.04 1.90 1.87 2qz7A1 ARG 189 HB3 -0.04 0.02 -0.06 -0.04 1.80 1.69 2qz7A1 ARG 189 HG2 -0.03 0.06 0.07 -0.04 1.67 1.72 2qz7A1 ARG 189 HG3 -0.03 0.00 -0.02 -0.04 1.67 1.58 2qz7A1 ARG 189 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.16 2qz7A1 ARG 189 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.12 2qz7A1 PRO 190 HA -0.04 0.01 0.30 -0.51 4.44 4.21 2qz7A1 PRO 190 HB2 -0.03 -0.02 -0.02 -0.04 2.28 2.17 2qz7A1 PRO 190 HB3 -0.04 0.02 0.06 -0.04 2.02 2.03 2qz7A1 PRO 190 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.05 2qz7A1 PRO 190 HG3 -0.03 0.03 0.07 -0.04 2.03 2.05 2qz7A1 PRO 190 HD2 -0.04 0.05 0.20 -0.04 3.68 3.85 2qz7A1 PRO 190 HD3 -0.05 0.24 0.18 -0.04 3.65 3.99 2qz7A1 GLY 191 H -0.03 0.13 0.08 -0.55 8.43 8.06 2qz7A1 GLY 191 HA2 -0.02 0.01 0.17 -0.51 4.01 3.66 2qz7A1 GLY 191 HA3 -0.03 0.19 0.44 -0.51 4.01 4.11