============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 3 0.900 48.350 -60.809 -5.709 -99.200 -91.000 PHE 5 1.000 49.901 -55.915 1.918 -99.200 -91.000 PHE 43 1.000 44.782 -56.696 11.699 -99.200 -91.000 PHE 45 1.000 45.551 -52.086 13.698 -99.200 -91.000 PHE 50 1.000 52.846 -57.343 5.785 -99.200 -91.000 PHE 52 1.000 58.172 -62.243 8.067 -99.200 -91.000 TYR 60 0.840 57.262 -56.094 14.714 -99.200 -91.000 TRP 61 1.040 49.531 -57.470 10.501 -99.200 -91.000 TRP6 61 1.020 49.635 -59.287 12.013 -99.200 -91.000 TYR 62 0.840 54.238 -50.650 11.656 -99.200 -91.000 PHE 64 1.000 51.911 -45.918 11.678 -99.200 -91.000 PHE 75 1.000 69.630 -51.080 6.088 -99.200 -91.000 HIS 77 0.900 71.087 -57.314 8.326 -99.200 -91.000 PHE 79 1.000 63.912 -54.724 11.422 -99.200 -91.000 TYR 82 0.840 56.375 -57.407 2.347 -99.200 -91.000 TYR 87 0.840 44.189 -47.890 3.427 -99.200 -91.000 TYR 99 0.840 52.646 -42.455 -9.117 -99.200 -91.000 TRP 115 1.040 62.919 -45.988 -11.930 -99.200 -91.000 TRP6 115 1.020 62.932 -44.007 -13.234 -99.200 -91.000 HIS 121 0.900 66.053 -46.984 -23.695 -99.200 -91.000 HIS 123 0.900 68.952 -44.748 -15.937 -99.200 -91.000 PHE 125 1.000 67.145 -39.102 -15.114 -99.200 -91.000 TYR 130 0.840 67.811 -37.971 -9.909 -99.200 -91.000 TYR 139 0.840 57.316 -49.516 -7.923 -99.200 -91.000 TRP 151 1.040 60.095 -38.872 -16.215 -99.200 -91.000 TRP6 151 1.020 62.164 -39.967 -16.549 -99.200 -91.000 PHE 153 1.000 65.680 -43.345 -18.945 -99.200 -91.000 TYR 161 0.840 61.983 -38.996 -22.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qj4A1 THR 39 HA 0.10 0.04 0.18 -0.75 4.39 3.95 2qj4A1 THR 39 HB 0.10 0.06 0.02 -0.04 4.32 4.46 2qj4A1 THR 39 HG23 0.05 -0.00 -0.08 -0.04 1.22 1.15 2qj4A1 LEU 40 H 0.16 0.28 0.08 -0.55 8.37 8.34 2qj4A1 LEU 40 HA 0.07 0.10 0.52 -0.75 4.35 4.29 2qj4A1 LEU 40 HB2 0.07 0.03 0.05 -0.04 1.64 1.75 2qj4A1 LEU 40 HB3 0.08 0.04 0.00 -0.04 1.64 1.72 2qj4A1 LEU 40 HG -0.11 -0.04 -0.10 -0.04 1.64 1.35 2qj4A1 LEU 40 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.67 2qj4A1 LEU 40 HD23 -0.47 0.03 -0.11 -0.04 0.89 0.30 2qj4A1 HIS 41 H 0.29 0.14 -0.27 -0.55 8.41 8.02 2qj4A1 HIS 41 HA 0.14 0.15 0.56 -0.75 4.63 4.72 2qj4A1 HIS 41 HB2 0.08 0.05 0.07 -0.04 3.26 3.42 2qj4A1 HIS 41 HB3 0.08 -0.02 0.06 -0.04 3.20 3.28 2qj4A1 HIS 41 HD2 0.06 0.01 -0.15 -0.04 6.97 6.85 2qj4A1 HIS 41 HE1 0.05 0.03 0.01 -0.04 7.75 7.80 2qj4A1 GLU 42 H -0.29 0.17 -0.48 -0.55 8.60 7.46 2qj4A1 GLU 42 HA -0.10 0.15 0.50 -0.75 4.29 4.08 2qj4A1 GLU 42 HB2 -0.11 0.12 0.07 -0.04 2.09 2.12 2qj4A1 GLU 42 HB3 -0.16 -0.03 0.15 -0.04 1.99 1.91 2qj4A1 GLU 42 HG2 -0.42 0.03 -0.11 -0.04 2.34 1.80 2qj4A1 GLU 42 HG3 -1.21 -0.07 -0.04 -0.04 2.34 0.98 2qj4A1 PHE 43 H 0.23 0.33 -0.94 -0.55 8.34 7.41 2qj4A1 PHE 43 HA 0.06 0.12 0.71 -0.75 4.62 4.75 2qj4A1 PHE 43 HB2 0.13 0.11 -0.15 -0.04 3.15 3.20 2qj4A1 PHE 43 HB3 0.15 -0.13 -0.17 -0.04 3.06 2.87 2qj4A1 PHE 43 HD2 0.02 -0.07 -0.53 -0.04 7.28 6.66 2qj4A1 PHE 43 HE2 0.16 0.03 -0.15 -0.04 7.38 7.39 2qj4A1 PHE 43 HZ 0.34 -0.04 -0.12 -0.04 7.32 7.46 2qj4A1 LYS 44 H 0.24 0.23 0.14 -0.55 8.42 8.48 2qj4A1 LYS 44 HA 0.16 0.21 0.99 -0.75 4.32 4.92 2qj4A1 LYS 44 HB2 0.01 0.03 -0.00 -0.04 1.87 1.87 2qj4A1 LYS 44 HB3 0.03 -0.02 0.19 -0.04 1.79 1.95 2qj4A1 LYS 44 HG2 0.03 -0.00 -0.39 -0.04 1.46 1.05 2qj4A1 LYS 44 HG3 0.03 0.02 -0.05 -0.04 1.46 1.43 2qj4A1 LYS 44 HD2 -0.22 0.09 -0.03 -0.04 1.69 1.49 2qj4A1 LYS 44 HD3 -0.08 -0.10 -0.03 -0.04 1.68 1.43 2qj4A1 LYS 44 HE2 -0.04 -0.09 -0.12 -0.04 2.99 2.70 2qj4A1 LYS 44 HE3 -0.24 0.01 -0.09 -0.04 2.99 2.64 2qj4A1 LYS 45 H 0.13 0.19 0.10 -0.55 8.42 8.29 2qj4A1 LYS 45 HA -0.34 0.29 0.73 -0.75 4.32 4.25 2qj4A1 LYS 45 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.88 2qj4A1 LYS 45 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 2qj4A1 LYS 45 HG2 -0.20 -0.07 -0.25 -0.04 1.46 0.90 2qj4A1 LYS 45 HG3 -0.88 0.05 -0.03 -0.04 1.46 0.55 2qj4A1 LYS 45 HD2 0.13 -0.00 -0.02 -0.04 1.69 1.75 2qj4A1 LYS 45 HD3 0.03 0.01 -0.02 -0.04 1.68 1.65 2qj4A1 LYS 45 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.84 2qj4A1 LYS 45 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2qj4A1 SER 46 H -0.23 0.61 0.20 -0.55 8.46 8.49 2qj4A1 SER 46 HA 0.01 0.12 0.77 -0.75 4.49 4.63 2qj4A1 SER 46 HB2 -0.04 -0.11 0.17 -0.04 3.95 3.93 2qj4A1 SER 46 HB3 0.01 0.06 0.03 -0.04 3.93 3.98 2qj4A1 ALA 47 H 0.00 0.15 0.00 -0.55 8.40 8.01 2qj4A1 ALA 47 HA -0.02 -0.04 0.45 -0.75 4.34 3.97 2qj4A1 ALA 47 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 2qj4A1 LYS 48 H 0.02 0.20 0.33 -0.55 8.42 8.42 2qj4A1 LYS 48 HA -0.05 0.31 0.51 -0.75 4.32 4.33 2qj4A1 LYS 48 HB2 0.23 0.11 0.02 -0.04 1.87 2.19 2qj4A1 LYS 48 HB3 -0.26 -0.16 -0.02 -0.04 1.79 1.31 2qj4A1 LYS 48 HG2 0.02 0.10 0.15 -0.04 1.46 1.69 2qj4A1 LYS 48 HG3 0.08 -0.12 -0.14 -0.04 1.46 1.24 2qj4A1 LYS 48 HD2 0.27 0.03 -0.05 -0.04 1.69 1.90 2qj4A1 LYS 48 HD3 0.23 -0.09 0.03 -0.04 1.68 1.80 2qj4A1 LYS 48 HE2 0.10 0.06 0.07 -0.04 2.99 3.17 2qj4A1 LYS 48 HE3 0.10 -0.01 0.00 -0.04 2.99 3.04 2qj4A1 THR 49 H 0.04 0.06 -0.19 -0.55 8.28 7.65 2qj4A1 THR 49 HA 0.07 0.29 0.95 -0.75 4.39 4.95 2qj4A1 THR 49 HB 0.01 0.03 0.01 -0.04 4.32 4.34 2qj4A1 THR 49 HG23 0.02 0.00 -0.18 -0.04 1.22 1.02 2qj4A1 THR 50 H -0.02 0.81 0.13 -0.55 8.28 8.65 2qj4A1 THR 50 HA -0.08 0.09 0.74 -0.75 4.39 4.39 2qj4A1 THR 50 HB -0.69 -0.05 -0.24 -0.04 4.32 3.31 2qj4A1 THR 50 HG23 -0.27 -0.02 -0.34 -0.04 1.22 0.54 2qj4A1 LEU 51 H -0.05 0.12 0.08 -0.55 8.37 7.97 2qj4A1 LEU 51 HA -0.10 0.27 0.99 -0.75 4.35 4.75 2qj4A1 LEU 51 HB2 -0.51 -0.06 0.01 -0.04 1.64 1.04 2qj4A1 LEU 51 HB3 -0.18 0.12 -0.11 -0.04 1.64 1.43 2qj4A1 LEU 51 HG -0.01 -0.10 -0.15 -0.04 1.64 1.34 2qj4A1 LEU 51 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 2qj4A1 LEU 51 HD23 -0.03 0.03 -0.16 -0.04 0.89 0.70 2qj4A1 THR 52 H -0.12 0.73 0.21 -0.55 8.28 8.55 2qj4A1 THR 52 HA -0.11 0.12 0.72 -0.75 4.39 4.36 2qj4A1 THR 52 HB -0.10 -0.00 -0.13 -0.04 4.32 4.05 2qj4A1 THR 52 HG23 -0.07 -0.02 -0.21 -0.04 1.22 0.88 2qj4A1 LYS 53 H -0.10 0.08 0.02 -0.55 8.42 7.87 2qj4A1 LYS 53 HA -0.20 0.32 1.29 -0.75 4.32 4.97 2qj4A1 LYS 53 HB2 -0.27 -0.01 -0.16 -0.04 1.87 1.39 2qj4A1 LYS 53 HB3 -0.15 -0.16 0.12 -0.04 1.79 1.56 2qj4A1 LYS 53 HG2 -0.24 0.03 -0.27 -0.04 1.46 0.93 2qj4A1 LYS 53 HG3 -0.51 0.04 -0.24 -0.04 1.46 0.70 2qj4A1 LYS 53 HD2 -0.63 0.01 -0.11 -0.04 1.69 0.91 2qj4A1 LYS 53 HD3 -0.20 -0.09 -0.07 -0.04 1.68 1.28 2qj4A1 LYS 53 HE2 -0.21 -0.03 -0.06 -0.04 2.99 2.65 2qj4A1 LYS 53 HE3 -0.44 0.10 -0.07 -0.04 2.99 2.54 2qj4A1 GLU 54 H -0.09 0.11 0.05 -0.55 8.60 8.14 2qj4A1 GLU 54 HA -0.06 0.04 0.40 -0.75 4.29 3.92 2qj4A1 GLU 54 HB2 -0.06 -0.05 -0.00 -0.04 2.09 1.94 2qj4A1 GLU 54 HB3 -0.08 0.33 0.29 -0.04 1.99 2.49 2qj4A1 GLU 54 HG2 -0.13 0.13 -0.51 -0.04 2.34 1.78 2qj4A1 GLU 54 HG3 -0.10 -0.47 0.01 -0.04 2.34 1.75 2qj4A1 ASP 55 H -0.07 0.08 0.08 -0.55 8.40 7.95 2qj4A1 ASP 55 HA -0.03 0.20 0.57 -0.75 4.63 4.61 2qj4A1 ASP 55 HB2 -0.02 -0.02 0.18 -0.04 2.71 2.80 2qj4A1 ASP 55 HB3 -0.04 0.04 0.10 -0.04 2.70 2.76 2qj4A1 PRO 56 HA -0.00 0.21 0.68 -0.51 4.44 4.82 2qj4A1 PRO 56 HB2 -0.00 0.02 0.00 -0.04 2.28 2.27 2qj4A1 PRO 56 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2qj4A1 PRO 56 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 2qj4A1 PRO 56 HG3 -0.01 0.10 0.03 -0.04 2.03 2.11 2qj4A1 PRO 56 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 2qj4A1 PRO 56 HD3 -0.02 0.15 0.25 -0.04 3.65 3.99 2qj4A1 LEU 57 H -0.01 0.10 0.03 -0.55 8.37 7.95 2qj4A1 LEU 57 HA 0.01 0.08 0.31 -0.75 4.35 4.00 2qj4A1 LEU 57 HB2 -0.00 -0.03 0.01 -0.04 1.64 1.58 2qj4A1 LEU 57 HB3 0.00 0.04 0.12 -0.04 1.64 1.76 2qj4A1 LEU 57 HG -0.00 -0.05 0.09 -0.04 1.64 1.63 2qj4A1 LEU 57 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2qj4A1 LEU 57 HD23 0.00 0.01 0.03 -0.04 0.89 0.90 2qj4A1 LEU 58 H 0.01 0.08 -1.03 -0.55 8.37 6.89 2qj4A1 LEU 58 HA 0.02 0.18 1.08 -0.75 4.35 4.88 2qj4A1 LEU 58 HB2 0.02 -0.05 -0.08 -0.04 1.64 1.49 2qj4A1 LEU 58 HB3 0.08 0.04 -0.18 -0.04 1.64 1.54 2qj4A1 LEU 58 HG 0.08 0.08 -0.02 -0.04 1.64 1.74 2qj4A1 LEU 58 HD13 0.00 -0.01 -0.26 -0.04 0.93 0.62 2qj4A1 LEU 58 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.89 2qj4A1 LYS 59 H 0.01 0.19 0.19 -0.55 8.42 8.25 2qj4A1 LYS 59 HA 0.03 0.15 0.71 -0.75 4.32 4.46 2qj4A1 LYS 59 HB2 0.03 -0.01 -0.00 -0.04 1.87 1.84 2qj4A1 LYS 59 HB3 0.02 0.05 -0.01 -0.04 1.79 1.81 2qj4A1 LYS 59 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 2qj4A1 LYS 59 HG3 0.00 0.02 0.10 -0.04 1.46 1.54 2qj4A1 LYS 59 HD2 -0.07 -0.02 -0.22 -0.04 1.69 1.35 2qj4A1 LYS 59 HD3 0.00 -0.02 -0.21 -0.04 1.68 1.42 2qj4A1 LYS 59 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2qj4A1 LYS 59 HE3 -0.04 0.03 0.04 -0.04 2.99 2.98 2qj4A1 ILE 60 H 0.05 0.20 0.07 -0.55 8.25 8.03 2qj4A1 ILE 60 HA -0.02 0.23 0.97 -0.75 4.18 4.62 2qj4A1 ILE 60 HB 0.15 -0.03 0.05 -0.04 1.89 2.02 2qj4A1 ILE 60 HG12 0.13 -0.02 -0.38 -0.04 1.49 1.17 2qj4A1 ILE 60 HG13 0.27 -0.01 -0.14 -0.04 1.21 1.29 2qj4A1 ILE 60 HG23 0.01 0.03 -0.29 -0.04 0.93 0.64 2qj4A1 ILE 60 HD13 0.30 0.08 -0.18 -0.04 0.88 1.04 2qj4A1 LYS 61 H -0.04 0.26 0.11 -0.55 8.42 8.19 2qj4A1 LYS 61 HA 0.11 0.04 0.48 -0.75 4.32 4.20 2qj4A1 LYS 61 HB2 0.23 0.00 0.13 -0.04 1.87 2.20 2qj4A1 LYS 61 HB3 0.34 -0.03 0.16 -0.04 1.79 2.22 2qj4A1 LYS 61 HG2 0.39 0.01 -0.14 -0.04 1.46 1.68 2qj4A1 LYS 61 HG3 0.20 0.01 0.06 -0.04 1.46 1.69 2qj4A1 LYS 61 HD2 0.30 -0.06 0.02 -0.04 1.69 1.91 2qj4A1 LYS 61 HD3 0.07 -0.07 -0.09 -0.04 1.68 1.55 2qj4A1 LYS 61 HE2 0.17 -0.04 0.04 -0.04 2.99 3.11 2qj4A1 LYS 61 HE3 0.22 0.51 0.09 -0.04 2.99 3.76 2qj4A1 THR 62 H 0.06 0.19 0.32 -0.55 8.28 8.31 2qj4A1 THR 62 HA -0.36 0.29 1.08 -0.75 4.39 4.65 2qj4A1 THR 62 HB -0.81 0.12 0.20 -0.04 4.32 3.79 2qj4A1 THR 62 HG23 -0.09 0.03 -0.12 -0.04 1.22 1.00 2qj4A1 LYS 63 H -0.39 0.27 0.29 -0.55 8.42 8.04 2qj4A1 LYS 63 HA -0.00 0.09 0.52 -0.75 4.32 4.17 2qj4A1 LYS 63 HB2 0.31 0.16 -0.11 -0.04 1.87 2.18 2qj4A1 LYS 63 HB3 0.34 -0.08 -0.12 -0.04 1.79 1.88 2qj4A1 LYS 63 HG2 0.09 0.08 -0.45 -0.04 1.46 1.14 2qj4A1 LYS 63 HG3 0.08 -0.03 0.07 -0.04 1.46 1.54 2qj4A1 LYS 63 HD2 0.14 0.02 -0.04 -0.04 1.69 1.78 2qj4A1 LYS 63 HD3 0.23 -0.06 -0.12 -0.04 1.68 1.70 2qj4A1 LYS 63 HE2 0.07 0.04 -0.06 -0.04 2.99 3.00 2qj4A1 LYS 63 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 2qj4A1 LYS 64 H -0.01 0.17 0.13 -0.55 8.42 8.15 2qj4A1 LYS 64 HA -0.05 0.16 0.61 -0.75 4.32 4.28 2qj4A1 LYS 64 HB2 -0.02 -0.05 0.15 -0.04 1.87 1.91 2qj4A1 LYS 64 HB3 -0.00 -0.04 0.23 -0.04 1.79 1.94 2qj4A1 LYS 64 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 2qj4A1 LYS 64 HG3 -0.00 0.10 -0.07 -0.04 1.46 1.44 2qj4A1 LYS 64 HD2 -0.04 0.16 0.02 -0.04 1.69 1.79 2qj4A1 LYS 64 HD3 -0.03 -0.12 0.02 -0.04 1.68 1.51 2qj4A1 LYS 64 HE2 -0.01 -0.12 0.02 -0.04 2.99 2.84 2qj4A1 LYS 64 HE3 -0.01 0.04 0.03 -0.04 2.99 3.00 2qj4A1 VAL 65 H 0.00 0.42 0.48 -0.55 8.24 8.60 2qj4A1 VAL 65 HA 0.04 0.11 0.77 -0.75 4.13 4.29 2qj4A1 VAL 65 HB 0.02 0.04 -0.00 -0.04 2.12 2.13 2qj4A1 VAL 65 HG13 -0.03 -0.13 -0.13 -0.04 0.97 0.64 2qj4A1 VAL 65 HG23 0.09 -0.02 -0.20 -0.04 0.95 0.77 2qj4A1 ASN 66 H 0.01 0.02 0.15 -0.55 8.53 8.17 2qj4A1 ASN 66 HA 0.05 0.24 0.69 -0.75 4.76 4.98 2qj4A1 ASN 66 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 2qj4A1 ASN 66 HB3 -0.01 -0.10 0.07 -0.04 2.79 2.72 2qj4A1 ASN 66 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 2qj4A1 ASN 66 HD22 -0.00 -0.07 -0.09 -0.04 7.74 7.54 2qj4A1 SER 67 H -0.08 0.03 0.12 -0.55 8.46 7.99 2qj4A1 SER 67 HA -0.07 0.32 0.66 -0.75 4.49 4.65 2qj4A1 SER 67 HB2 -0.13 -0.04 0.16 -0.04 3.95 3.90 2qj4A1 SER 67 HB3 -0.05 0.21 -0.11 -0.04 3.93 3.94 2qj4A1 ALA 68 H -0.53 0.27 0.11 -0.55 8.40 7.71 2qj4A1 ALA 68 HA -1.22 0.13 0.42 -0.75 4.34 2.91 2qj4A1 ALA 68 HB3 -0.53 0.05 0.03 -0.04 1.41 0.92 2qj4A1 ASP 69 H -0.27 0.07 -0.27 -0.55 8.40 7.38 2qj4A1 ASP 69 HA -0.17 0.12 0.37 -0.75 4.63 4.20 2qj4A1 ASP 69 HB2 -0.10 -0.01 -0.03 -0.04 2.71 2.53 2qj4A1 ASP 69 HB3 -0.06 0.09 -0.05 -0.04 2.70 2.64 2qj4A1 GLU 70 H -0.18 0.08 -0.29 -0.55 8.60 7.66 2qj4A1 GLU 70 HA -0.06 0.13 0.34 -0.75 4.29 3.95 2qj4A1 GLU 70 HB2 -0.06 0.08 -0.01 -0.04 2.09 2.06 2qj4A1 GLU 70 HB3 -0.02 0.10 0.03 -0.04 1.99 2.06 2qj4A1 GLU 70 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.20 2qj4A1 GLU 70 HG3 -0.10 -0.45 0.18 -0.04 2.34 1.94 2qj4A1 CYS 71 H -0.34 0.17 -0.44 -0.55 8.50 7.34 2qj4A1 CYS 71 HA 0.25 0.07 0.25 -0.75 4.58 4.41 2qj4A1 CYS 71 HB2 -1.39 0.16 0.01 -0.04 2.97 1.71 2qj4A1 CYS 71 HB3 -1.41 -0.03 -0.11 -0.04 2.97 1.39 2qj4A1 ALA 72 H -0.46 0.37 -0.27 -0.55 8.40 7.50 2qj4A1 ALA 72 HA -0.01 0.01 0.36 -0.75 4.34 3.95 2qj4A1 ALA 72 HB3 -0.15 0.05 -0.01 -0.04 1.41 1.26 2qj4A1 ASN 73 H -0.04 0.60 -0.18 -0.55 8.53 8.36 2qj4A1 ASN 73 HA 0.05 0.08 0.49 -0.75 4.76 4.63 2qj4A1 ASN 73 HB2 -0.02 0.03 0.03 -0.04 2.88 2.88 2qj4A1 ASN 73 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.87 2qj4A1 ASN 73 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.93 2qj4A1 ASN 73 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.67 2qj4A1 ARG 74 H 0.04 0.16 -0.82 -0.55 8.46 7.29 2qj4A1 ARG 74 HA -0.19 0.17 0.86 -0.75 4.34 4.42 2qj4A1 ARG 74 HB2 -0.11 0.06 -0.10 -0.04 1.90 1.71 2qj4A1 ARG 74 HB3 -0.11 0.14 0.01 -0.04 1.80 1.80 2qj4A1 ARG 74 HG2 -0.78 -0.03 -0.12 -0.04 1.67 0.70 2qj4A1 ARG 74 HG3 -0.48 -0.06 0.07 -0.04 1.67 1.16 2qj4A1 ARG 74 HD2 -0.21 0.03 -0.05 -0.04 3.22 2.95 2qj4A1 ARG 74 HD3 -0.44 0.02 -0.09 -0.04 3.22 2.66 2qj4A1 CYS 75 H 0.18 0.19 0.05 -0.55 8.50 8.37 2qj4A1 CYS 75 HA 0.38 0.05 0.49 -0.75 4.58 4.74 2qj4A1 CYS 75 HB2 0.71 0.01 0.01 -0.04 2.97 3.65 2qj4A1 CYS 75 HB3 0.70 0.03 0.10 -0.04 2.97 3.75 2qj4A1 ILE 76 H 0.25 0.40 -0.01 -0.55 8.25 8.33 2qj4A1 ILE 76 HA 0.13 0.08 0.37 -0.75 4.18 4.01 2qj4A1 ILE 76 HB 0.11 -0.06 0.11 -0.04 1.89 2.01 2qj4A1 ILE 76 HG12 0.54 0.14 0.12 -0.04 1.49 2.24 2qj4A1 ILE 76 HG13 0.22 -0.01 0.01 -0.04 1.21 1.39 2qj4A1 ILE 76 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 2qj4A1 ILE 76 HD13 -0.04 0.00 -0.00 -0.04 0.88 0.80 2qj4A1 ARG 77 H -0.03 0.10 -0.38 -0.55 8.46 7.60 2qj4A1 ARG 77 HA -0.06 0.15 0.43 -0.75 4.34 4.10 2qj4A1 ARG 77 HB2 -0.12 0.02 0.12 -0.04 1.90 1.88 2qj4A1 ARG 77 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.70 2qj4A1 ARG 77 HG2 -0.08 0.16 -0.03 -0.04 1.67 1.68 2qj4A1 ARG 77 HG3 -0.20 -0.11 -0.09 -0.04 1.67 1.23 2qj4A1 ARG 77 HD2 -0.10 0.05 0.10 -0.04 3.22 3.24 2qj4A1 ARG 77 HD3 -0.12 -0.05 0.03 -0.04 3.22 3.03 2qj4A1 ASN 78 H -0.12 0.22 -1.13 -0.55 8.53 6.96 2qj4A1 ASN 78 HA -0.61 -0.01 0.29 -0.75 4.76 3.68 2qj4A1 ASN 78 HB2 -0.11 0.02 -0.22 -0.04 2.88 2.53 2qj4A1 ASN 78 HB3 -0.22 0.01 0.25 -0.04 2.79 2.79 2qj4A1 ASN 78 HD21 -0.01 -0.04 0.38 -0.04 7.03 7.31 2qj4A1 ASN 78 HD22 -0.09 0.01 0.11 -0.04 7.74 7.73 2qj4A1 ARG 79 H -0.81 0.21 -0.20 -0.55 8.46 7.11 2qj4A1 ARG 79 HA -0.38 0.12 0.31 -0.75 4.34 3.64 2qj4A1 ARG 79 HB2 -0.72 -0.06 0.13 -0.04 1.90 1.21 2qj4A1 ARG 79 HB3 -0.38 -0.01 0.09 -0.04 1.80 1.45 2qj4A1 ARG 79 HG2 -0.31 0.02 0.05 -0.04 1.67 1.38 2qj4A1 ARG 79 HG3 -0.25 -0.04 0.03 -0.04 1.67 1.36 2qj4A1 ARG 79 HD2 -0.15 -0.04 0.01 -0.04 3.22 3.00 2qj4A1 ARG 79 HD3 -0.19 -0.01 -0.00 -0.04 3.22 2.97 2qj4A1 GLY 80 H -0.62 0.07 -0.03 -0.55 8.43 7.29 2qj4A1 GLY 80 HA2 -0.21 0.29 0.92 -0.51 4.01 4.50 2qj4A1 GLY 80 HA3 -0.16 -0.05 0.37 -0.51 4.01 3.66 2qj4A1 PHE 81 H -0.37 0.45 -0.37 -0.55 8.34 7.49 2qj4A1 PHE 81 HA -0.31 0.13 0.88 -0.75 4.62 4.56 2qj4A1 PHE 81 HB2 -0.54 0.19 0.03 -0.04 3.15 2.80 2qj4A1 PHE 81 HB3 -1.48 -0.10 0.03 -0.04 3.06 1.47 2qj4A1 PHE 81 HD2 -0.43 0.11 -0.33 -0.04 7.28 6.59 2qj4A1 PHE 81 HE2 -0.68 -0.00 -0.05 -0.04 7.38 6.60 2qj4A1 PHE 81 HZ -1.76 -0.06 -0.29 -0.04 7.32 5.18 2qj4A1 THR 82 H 0.08 0.14 0.08 -0.55 8.28 8.02 2qj4A1 THR 82 HA 0.04 0.22 0.79 -0.75 4.39 4.68 2qj4A1 THR 82 HB 0.11 0.00 0.20 -0.04 4.32 4.59 2qj4A1 THR 82 HG23 0.07 0.01 -0.09 -0.04 1.22 1.17 2qj4A1 PHE 83 H -0.28 0.25 -0.21 -0.55 8.34 7.55 2qj4A1 PHE 83 HA 0.03 0.14 0.47 -0.75 4.62 4.51 2qj4A1 PHE 83 HB2 -0.00 -0.01 0.10 -0.04 3.15 3.20 2qj4A1 PHE 83 HB3 0.01 0.12 -0.09 -0.04 3.06 3.07 2qj4A1 PHE 83 HD2 -0.04 0.04 -0.44 -0.04 7.28 6.80 2qj4A1 PHE 83 HE2 -0.20 0.01 -0.24 -0.04 7.38 6.91 2qj4A1 PHE 83 HZ -0.51 0.02 -0.07 -0.04 7.32 6.71 2qj4A1 THR 84 H 0.22 0.19 0.11 -0.55 8.28 8.25 2qj4A1 THR 84 HA 0.03 0.18 0.78 -0.75 4.39 4.62 2qj4A1 THR 84 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 2qj4A1 THR 84 HG23 0.07 0.03 -0.10 -0.04 1.22 1.18 2qj4A1 CYS 85 H 0.08 0.21 0.11 -0.55 8.50 8.36 2qj4A1 CYS 85 HA 0.25 0.24 0.56 -0.75 4.58 4.87 2qj4A1 CYS 85 HB2 -0.08 -0.04 0.07 -0.04 2.97 2.88 2qj4A1 CYS 85 HB3 0.27 0.16 0.23 -0.04 2.97 3.59 2qj4A1 LYS 86 H 0.05 0.44 0.43 -0.55 8.42 8.78 2qj4A1 LYS 86 HA -0.07 0.16 0.84 -0.75 4.32 4.50 2qj4A1 LYS 86 HB2 -0.08 -0.05 -0.21 -0.04 1.87 1.50 2qj4A1 LYS 86 HB3 -0.12 -0.05 -0.07 -0.04 1.79 1.51 2qj4A1 LYS 86 HG2 -1.47 0.02 -0.20 -0.04 1.46 -0.23 2qj4A1 LYS 86 HG3 -0.32 0.22 -0.20 -0.04 1.46 1.12 2qj4A1 LYS 86 HD2 -0.09 -0.03 -0.22 -0.04 1.69 1.31 2qj4A1 LYS 86 HD3 -0.24 -0.03 -0.07 -0.04 1.68 1.30 2qj4A1 LYS 86 HE2 -0.06 -0.03 -0.00 -0.04 2.99 2.86 2qj4A1 LYS 86 HE3 -0.48 -0.02 -0.06 -0.04 2.99 2.40 2qj4A1 ALA 87 H 0.19 0.36 0.31 -0.55 8.40 8.72 2qj4A1 ALA 87 HA 0.31 0.07 0.68 -0.75 4.34 4.65 2qj4A1 ALA 87 HB3 0.16 0.06 0.10 -0.04 1.41 1.69 2qj4A1 PHE 88 H -0.05 0.65 0.45 -0.55 8.34 8.84 2qj4A1 PHE 88 HA -0.13 0.33 0.89 -0.75 4.62 4.95 2qj4A1 PHE 88 HB2 -0.42 -0.06 -0.06 -0.04 3.15 2.57 2qj4A1 PHE 88 HB3 0.23 0.02 -0.16 -0.04 3.06 3.12 2qj4A1 PHE 88 HD2 0.06 0.02 -0.44 -0.04 7.28 6.87 2qj4A1 PHE 88 HE2 -0.78 -0.02 -0.12 -0.04 7.38 6.42 2qj4A1 PHE 88 HZ -1.01 0.03 -0.06 -0.04 7.32 6.23 2qj4A1 VAL 89 H 0.03 0.39 0.34 -0.55 8.24 8.45 2qj4A1 VAL 89 HA 0.25 0.40 1.14 -0.75 4.13 5.16 2qj4A1 VAL 89 HB 0.05 0.01 0.17 -0.04 2.12 2.31 2qj4A1 VAL 89 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.74 2qj4A1 VAL 89 HG23 0.28 -0.04 -0.04 -0.04 0.95 1.11 2qj4A1 PHE 90 H 0.45 0.55 0.32 -0.55 8.34 9.11 2qj4A1 PHE 90 HA 0.09 0.33 1.06 -0.75 4.62 5.35 2qj4A1 PHE 90 HB2 0.27 -0.03 -0.04 -0.04 3.15 3.32 2qj4A1 PHE 90 HB3 0.28 -0.01 0.14 -0.04 3.06 3.44 2qj4A1 PHE 90 HD2 -0.01 0.02 -0.24 -0.04 7.28 7.01 2qj4A1 PHE 90 HE2 -0.04 0.07 -0.34 -0.04 7.38 7.02 2qj4A1 PHE 90 HZ -0.03 0.17 -0.32 -0.04 7.32 7.11 2qj4A1 ASP 91 H -0.11 0.81 0.28 -0.55 8.40 8.83 2qj4A1 ASP 91 HA 0.07 0.15 0.63 -0.75 4.63 4.73 2qj4A1 ASP 91 HB2 0.32 0.13 0.08 -0.04 2.71 3.19 2qj4A1 ASP 91 HB3 -0.08 -0.21 0.24 -0.04 2.70 2.61 2qj4A1 LYS 92 H -0.23 1.00 0.41 -0.55 8.42 9.05 2qj4A1 LYS 92 HA -0.45 0.01 0.35 -0.75 4.32 3.48 2qj4A1 LYS 92 HB2 -0.14 0.04 0.24 -0.04 1.87 1.97 2qj4A1 LYS 92 HB3 -0.04 -0.01 0.06 -0.04 1.79 1.76 2qj4A1 LYS 92 HG2 0.24 -0.09 0.01 -0.04 1.46 1.57 2qj4A1 LYS 92 HG3 0.09 0.12 -0.02 -0.04 1.46 1.61 2qj4A1 LYS 92 HD2 0.06 -0.01 0.02 -0.04 1.69 1.71 2qj4A1 LYS 92 HD3 0.14 -0.06 -0.03 -0.04 1.68 1.69 2qj4A1 LYS 92 HE2 0.01 0.01 -0.40 -0.04 2.99 2.58 2qj4A1 LYS 92 HE3 -0.06 -0.00 0.11 -0.04 2.99 2.99 2qj4A1 SER 93 H -0.24 0.05 -0.19 -0.55 8.46 7.53 2qj4A1 SER 93 HA -0.11 0.18 0.53 -0.75 4.49 4.34 2qj4A1 SER 93 HB2 -0.11 0.05 0.04 -0.04 3.95 3.89 2qj4A1 SER 93 HB3 -0.19 -0.03 0.06 -0.04 3.93 3.73 2qj4A1 ARG 94 H -0.17 0.02 -0.16 -0.55 8.46 7.60 2qj4A1 ARG 94 HA -0.07 0.22 0.80 -0.75 4.34 4.55 2qj4A1 ARG 94 HB2 -0.06 -0.07 -0.00 -0.04 1.90 1.72 2qj4A1 ARG 94 HB3 -0.04 0.03 0.03 -0.04 1.80 1.78 2qj4A1 ARG 94 HG2 -0.03 0.07 -0.08 -0.04 1.67 1.60 2qj4A1 ARG 94 HG3 -0.05 -0.13 -0.16 -0.04 1.67 1.29 2qj4A1 ARG 94 HD2 0.03 0.01 -0.06 -0.04 3.22 3.16 2qj4A1 ARG 94 HD3 0.08 -0.04 -0.04 -0.04 3.22 3.17 2qj4A1 LYS 95 H -0.31 0.36 -0.08 -0.55 8.42 7.83 2qj4A1 LYS 95 HA -0.53 -0.03 0.21 -0.75 4.32 3.22 2qj4A1 LYS 95 HB2 -0.02 0.18 0.04 -0.04 1.87 2.03 2qj4A1 LYS 95 HB3 0.10 0.17 0.19 -0.04 1.79 2.21 2qj4A1 LYS 95 HG2 0.10 -0.05 -0.02 -0.04 1.46 1.45 2qj4A1 LYS 95 HG3 -0.05 0.03 -0.29 -0.04 1.46 1.11 2qj4A1 LYS 95 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 2qj4A1 LYS 95 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.53 2qj4A1 LYS 95 HE2 0.06 0.17 0.13 -0.04 2.99 3.31 2qj4A1 LYS 95 HE3 0.08 0.13 0.13 -0.04 2.99 3.28 2qj4A1 ARG 96 H -0.33 0.13 0.06 -0.55 8.46 7.76 2qj4A1 ARG 96 HA -0.15 0.25 1.05 -0.75 4.34 4.73 2qj4A1 ARG 96 HB2 -0.16 -0.11 -0.03 -0.04 1.90 1.56 2qj4A1 ARG 96 HB3 -0.46 0.04 -0.05 -0.04 1.80 1.30 2qj4A1 ARG 96 HG2 -0.12 0.08 -0.21 -0.04 1.67 1.38 2qj4A1 ARG 96 HG3 -0.09 -0.02 -0.31 -0.04 1.67 1.20 2qj4A1 ARG 96 HD2 -0.05 0.03 -0.08 -0.04 3.22 3.08 2qj4A1 ARG 96 HD3 -0.05 -0.04 -0.09 -0.04 3.22 3.00 2qj4A1 CYS 97 H -0.47 0.40 0.34 -0.55 8.50 8.22 2qj4A1 CYS 97 HA -0.24 0.28 0.97 -0.75 4.58 4.84 2qj4A1 CYS 97 HB2 -1.98 0.00 -0.03 -0.04 2.97 0.91 2qj4A1 CYS 97 HB3 -1.36 -0.03 -0.02 -0.04 2.97 1.52 2qj4A1 TYR 98 H -0.33 0.24 0.21 -0.55 8.29 7.85 2qj4A1 TYR 98 HA -0.40 0.35 0.86 -0.75 4.56 4.62 2qj4A1 TYR 98 HB2 -0.49 -0.13 0.23 -0.04 3.06 2.63 2qj4A1 TYR 98 HB3 -0.50 0.05 -0.03 -0.04 2.98 2.46 2qj4A1 TYR 98 HD2 -0.13 0.18 -0.10 -0.04 7.15 7.06 2qj4A1 TYR 98 HE2 -0.06 -0.04 -0.12 -0.04 6.85 6.59 2qj4A1 TRP 99 H -0.09 0.66 0.17 -0.55 7.97 8.16 2qj4A1 TRP 99 HA -0.10 0.08 0.90 -0.75 4.62 4.75 2qj4A1 TRP 99 HB2 -0.22 0.02 0.15 -0.04 3.23 3.14 2qj4A1 TRP 99 HB3 -0.27 0.03 0.01 -0.04 3.23 2.96 2qj4A1 TRP 99 HD1 0.13 0.03 -0.07 -0.04 7.22 7.27 2qj4A1 TRP 99 HE1 -0.27 0.30 -0.03 -0.04 10.20 10.16 2qj4A1 TRP 99 HE3 -0.08 0.08 -0.28 -0.04 7.59 7.28 2qj4A1 TRP 99 HZ2 -0.14 -0.00 -0.07 -0.04 7.44 7.19 2qj4A1 TRP 99 HZ3 -0.01 0.05 -0.37 -0.04 7.13 6.76 2qj4A1 TRP 99 HH2 -0.04 -0.00 -0.16 -0.04 7.19 6.95 2qj4A1 TYR 100 H 0.03 0.63 0.50 -0.55 8.29 8.89 2qj4A1 TYR 100 HA -0.45 0.19 0.83 -0.75 4.56 4.38 2qj4A1 TYR 100 HB2 -0.32 0.06 0.15 -0.04 3.06 2.90 2qj4A1 TYR 100 HB3 -1.40 -0.01 0.07 -0.04 2.98 1.61 2qj4A1 TYR 100 HD2 -0.17 0.00 -0.15 -0.04 7.15 6.79 2qj4A1 TYR 100 HE2 -0.02 -0.06 -0.09 -0.04 6.85 6.63 2qj4A1 PRO 101 HA 0.05 0.40 0.74 -0.51 4.44 5.12 2qj4A1 PRO 101 HB2 0.02 0.01 0.23 -0.04 2.28 2.50 2qj4A1 PRO 101 HB3 -0.27 -0.03 0.03 -0.04 2.02 1.71 2qj4A1 PRO 101 HG2 0.13 0.03 -0.07 -0.04 2.03 2.07 2qj4A1 PRO 101 HG3 -0.18 0.05 0.06 -0.04 2.03 1.92 2qj4A1 PRO 101 HD2 -1.05 0.09 0.15 -0.04 3.68 2.82 2qj4A1 PRO 101 HD3 -0.54 0.19 0.21 -0.04 3.65 3.48 2qj4A1 PHE 102 H -0.43 0.23 -0.32 -0.55 8.34 7.27 2qj4A1 PHE 102 HA -0.04 0.11 0.43 -0.75 4.62 4.37 2qj4A1 PHE 102 HB2 -0.05 -0.03 0.13 -0.04 3.15 3.15 2qj4A1 PHE 102 HB3 -0.04 0.18 0.01 -0.04 3.06 3.16 2qj4A1 PHE 102 HD2 -0.10 0.10 -0.40 -0.04 7.28 6.84 2qj4A1 PHE 102 HE2 -0.34 0.01 -0.18 -0.04 7.38 6.83 2qj4A1 PHE 102 HZ -0.28 -0.00 -0.18 -0.04 7.32 6.82 2qj4A1 ASN 103 H 0.19 0.14 0.12 -0.55 8.53 8.43 2qj4A1 ASN 103 HA 0.13 0.23 0.82 -0.75 4.76 5.18 2qj4A1 ASN 103 HB2 0.07 -0.09 0.13 -0.04 2.88 2.95 2qj4A1 ASN 103 HB3 0.10 0.15 -0.15 -0.04 2.79 2.84 2qj4A1 ASN 103 HD21 0.09 0.27 -0.04 -0.04 7.03 7.31 2qj4A1 ASN 103 HD22 0.11 0.04 -0.18 -0.04 7.74 7.67 2qj4A1 SER 104 H 0.05 0.18 0.07 -0.55 8.46 8.21 2qj4A1 SER 104 HA -0.00 0.14 0.26 -0.75 4.49 4.13 2qj4A1 SER 104 HB2 -0.01 0.07 0.05 -0.04 3.95 4.01 2qj4A1 SER 104 HB3 0.00 -0.06 0.03 -0.04 3.93 3.86 2qj4A1 MET 105 H 0.03 -0.14 -0.74 -0.55 8.47 7.07 2qj4A1 MET 105 HA -0.01 0.29 0.82 -0.75 4.52 4.86 2qj4A1 MET 105 HB2 0.02 -0.04 0.00 -0.04 2.15 2.09 2qj4A1 MET 105 HB3 0.00 0.02 0.11 -0.04 2.03 2.12 2qj4A1 MET 105 HG2 -0.02 0.08 -0.02 -0.04 2.63 2.63 2qj4A1 MET 105 HG3 -0.02 -0.08 -0.27 -0.04 2.56 2.16 2qj4A1 MET 105 HE3 -0.04 0.01 -0.06 -0.04 2.10 1.97 2qj4A1 SER 106 H 0.00 0.31 -0.12 -0.55 8.46 8.11 2qj4A1 SER 106 HA -0.01 0.08 0.53 -0.75 4.49 4.34 2qj4A1 SER 106 HB2 -0.14 0.09 0.05 -0.04 3.95 3.90 2qj4A1 SER 106 HB3 -0.09 0.00 0.15 -0.04 3.93 3.95 2qj4A1 SER 107 H -0.07 0.09 0.18 -0.55 8.46 8.12 2qj4A1 SER 107 HA -0.07 0.18 0.65 -0.75 4.49 4.50 2qj4A1 SER 107 HB2 -0.05 0.01 0.04 -0.04 3.95 3.91 2qj4A1 SER 107 HB3 -0.04 0.04 0.11 -0.04 3.93 4.01 2qj4A1 GLY 108 H -0.08 0.20 0.12 -0.55 8.43 8.12 2qj4A1 GLY 108 HA2 -0.09 0.01 0.33 -0.51 4.01 3.74 2qj4A1 GLY 108 HA3 -0.13 0.05 0.49 -0.51 4.01 3.91 2qj4A1 VAL 109 H -0.17 0.09 -1.10 -0.55 8.24 6.51 2qj4A1 VAL 109 HA -0.25 0.09 0.65 -0.75 4.13 3.87 2qj4A1 VAL 109 HB -0.17 0.14 -0.12 -0.04 2.12 1.93 2qj4A1 VAL 109 HG13 -0.10 0.06 -0.26 -0.04 0.97 0.63 2qj4A1 VAL 109 HG23 -0.67 -0.02 -0.18 -0.04 0.95 0.05 2qj4A1 LYS 110 H -0.13 0.69 0.45 -0.55 8.42 8.87 2qj4A1 LYS 110 HA -0.06 0.15 0.72 -0.75 4.32 4.38 2qj4A1 LYS 110 HB2 -0.07 -0.11 -0.05 -0.04 1.87 1.60 2qj4A1 LYS 110 HB3 -0.05 -0.06 0.08 -0.04 1.79 1.73 2qj4A1 LYS 110 HG2 -0.06 -0.05 -0.09 -0.04 1.46 1.23 2qj4A1 LYS 110 HG3 -0.09 0.22 -0.03 -0.04 1.46 1.52 2qj4A1 LYS 110 HD2 -0.07 -0.13 -0.16 -0.04 1.69 1.29 2qj4A1 LYS 110 HD3 -0.05 -0.09 -0.06 -0.04 1.68 1.44 2qj4A1 LYS 110 HE2 -0.05 -0.11 0.01 -0.04 2.99 2.79 2qj4A1 LYS 110 HE3 -0.08 0.57 0.18 -0.04 2.99 3.62 2qj4A1 LYS 111 H -0.03 0.20 0.12 -0.55 8.42 8.15 2qj4A1 LYS 111 HA -0.05 0.12 1.11 -0.75 4.32 4.74 2qj4A1 LYS 111 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.82 2qj4A1 LYS 111 HB3 -0.03 0.01 -0.15 -0.04 1.79 1.58 2qj4A1 LYS 111 HG2 -0.01 -0.04 0.13 -0.04 1.46 1.50 2qj4A1 LYS 111 HG3 0.02 0.01 0.10 -0.04 1.46 1.55 2qj4A1 LYS 111 HD2 -0.01 0.06 -0.02 -0.04 1.69 1.67 2qj4A1 LYS 111 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2qj4A1 LYS 111 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2qj4A1 LYS 111 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 2qj4A1 GLY 112 H -0.06 0.27 0.15 -0.55 8.43 8.24 2qj4A1 GLY 112 HA2 0.04 0.08 0.52 -0.51 4.01 4.14 2qj4A1 GLY 112 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 2qj4A1 PHE 113 H 0.19 0.12 0.20 -0.55 8.34 8.30 2qj4A1 PHE 113 HA 0.08 0.36 1.00 -0.75 4.62 5.31 2qj4A1 PHE 113 HB2 0.04 0.08 0.05 -0.04 3.15 3.27 2qj4A1 PHE 113 HB3 0.05 -0.06 0.10 -0.04 3.06 3.11 2qj4A1 PHE 113 HD2 0.06 0.10 -0.00 -0.04 7.28 7.39 2qj4A1 PHE 113 HE2 0.07 0.01 -0.01 -0.04 7.38 7.41 2qj4A1 PHE 113 HZ 0.07 -0.01 -0.01 -0.04 7.32 7.32 2qj4A1 GLY 114 H -1.31 0.49 0.04 -0.55 8.43 7.10 2qj4A1 GLY 114 HA2 -0.53 0.04 0.42 -0.51 4.01 3.42 2qj4A1 GLY 114 HA3 -0.20 0.05 0.36 -0.51 4.01 3.71 2qj4A1 HIS 115 H -0.32 0.20 0.15 -0.55 8.41 7.90 2qj4A1 HIS 115 HA -0.26 0.16 0.56 -0.75 4.63 4.33 2qj4A1 HIS 115 HB2 -0.06 0.05 0.17 -0.04 3.26 3.39 2qj4A1 HIS 115 HB3 -0.02 0.04 0.15 -0.04 3.20 3.32 2qj4A1 HIS 115 HD2 -0.08 0.03 -0.10 -0.04 6.97 6.78 2qj4A1 HIS 115 HE1 -0.06 0.03 0.02 -0.04 7.75 7.69 2qj4A1 GLU 116 H -0.87 -0.00 -0.43 -0.55 8.60 6.75 2qj4A1 GLU 116 HA -0.30 0.26 0.86 -0.75 4.29 4.35 2qj4A1 GLU 116 HB2 -0.43 -0.20 0.15 -0.04 2.09 1.57 2qj4A1 GLU 116 HB3 -0.62 0.06 0.01 -0.04 1.99 1.40 2qj4A1 GLU 116 HG2 -1.72 0.07 -0.34 -0.04 2.34 0.31 2qj4A1 GLU 116 HG3 -0.73 -0.02 -0.06 -0.04 2.34 1.49 2qj4A1 PHE 117 H -0.39 0.33 -0.20 -0.55 8.34 7.52 2qj4A1 PHE 117 HA -0.07 0.29 0.93 -0.75 4.62 5.02 2qj4A1 PHE 117 HB2 -0.15 0.06 -0.31 -0.04 3.15 2.71 2qj4A1 PHE 117 HB3 -0.07 0.05 -0.19 -0.04 3.06 2.82 2qj4A1 PHE 117 HD2 -0.17 0.05 -0.30 -0.04 7.28 6.82 2qj4A1 PHE 117 HE2 -0.14 0.05 -0.11 -0.04 7.38 7.14 2qj4A1 PHE 117 HZ -0.13 0.04 -0.09 -0.04 7.32 7.09 2qj4A1 ASP 118 H 0.24 0.19 0.19 -0.55 8.40 8.47 2qj4A1 ASP 118 HA 0.00 0.02 0.84 -0.75 4.63 4.75 2qj4A1 ASP 118 HB2 0.38 -0.01 0.11 -0.04 2.71 3.15 2qj4A1 ASP 118 HB3 0.00 0.03 -0.04 -0.04 2.70 2.65 2qj4A1 LEU 119 H -0.10 0.39 0.25 -0.55 8.37 8.37 2qj4A1 LEU 119 HA 0.01 0.14 0.92 -0.75 4.35 4.66 2qj4A1 LEU 119 HB2 -0.00 0.08 -0.11 -0.04 1.64 1.57 2qj4A1 LEU 119 HB3 -0.05 0.05 0.16 -0.04 1.64 1.75 2qj4A1 LEU 119 HG -0.01 0.00 -0.20 -0.04 1.64 1.39 2qj4A1 LEU 119 HD13 0.07 -0.07 0.00 -0.04 0.93 0.90 2qj4A1 LEU 119 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 2qj4A1 TYR 120 H -0.09 0.48 0.33 -0.55 8.29 8.45 2qj4A1 TYR 120 HA -0.08 0.18 0.60 -0.75 4.56 4.50 2qj4A1 TYR 120 HB2 -1.75 0.04 0.13 -0.04 3.06 1.43 2qj4A1 TYR 120 HB3 -0.80 -0.03 -0.10 -0.04 2.98 2.02 2qj4A1 TYR 120 HD2 -0.13 0.06 -0.18 -0.04 7.15 6.86 2qj4A1 TYR 120 HE2 0.11 -0.00 -0.07 -0.04 6.85 6.84 2qj4A1 GLU 121 H 0.17 0.42 0.17 -0.55 8.60 8.81 2qj4A1 GLU 121 HA 0.21 0.17 1.28 -0.75 4.29 5.19 2qj4A1 GLU 121 HB2 0.05 0.05 0.13 -0.04 2.09 2.28 2qj4A1 GLU 121 HB3 0.08 0.12 -0.03 -0.04 1.99 2.11 2qj4A1 GLU 121 HG2 0.08 -0.07 0.01 -0.04 2.34 2.31 2qj4A1 GLU 121 HG3 0.06 -0.11 -0.31 -0.04 2.34 1.94 2qj4A1 ASN 122 H 0.14 0.56 0.21 -0.55 8.53 8.89 2qj4A1 ASN 122 HA -0.71 0.09 0.45 -0.75 4.76 3.84 2qj4A1 ASN 122 HB2 0.03 0.03 0.02 -0.04 2.88 2.92 2qj4A1 ASN 122 HB3 0.28 -0.02 0.18 -0.04 2.79 3.19 2qj4A1 ASN 122 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 2qj4A1 ASN 122 HD22 0.13 0.16 -0.02 -0.04 7.74 7.96 2qj4A1 LYS 123 H -0.22 0.33 0.27 -0.55 8.42 8.25 2qj4A1 LYS 123 HA -0.06 0.09 0.41 -0.75 4.32 4.01 2qj4A1 LYS 123 HB2 -0.09 0.02 0.06 -0.04 1.87 1.81 2qj4A1 LYS 123 HB3 -0.05 0.01 0.05 -0.04 1.79 1.75 2qj4A1 LYS 123 HG2 -0.03 -0.00 -0.04 -0.04 1.46 1.35 2qj4A1 LYS 123 HG3 -0.06 0.00 -0.12 -0.04 1.46 1.25 2qj4A1 LYS 123 HD2 -0.01 -0.00 -0.09 -0.04 1.69 1.54 2qj4A1 LYS 123 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 2qj4A1 LYS 123 HE2 0.06 -0.08 -0.10 -0.04 2.99 2.84 2qj4A1 LYS 123 HE3 0.08 0.17 -0.24 -0.04 2.99 2.96 2qj4A1 ASP 124 H -0.15 0.07 -0.31 -0.55 8.40 7.47 2qj4A1 ASP 124 HA -0.20 0.07 0.34 -0.75 4.63 4.08 2qj4A1 ASP 124 HB2 -0.20 -0.04 0.06 -0.04 2.71 2.49 2qj4A1 ASP 124 HB3 -0.73 0.05 -0.09 -0.04 2.70 1.89 2qj4A1 TYR 125 H 0.02 0.44 -0.58 -0.55 8.29 7.61 2qj4A1 TYR 125 HA 0.00 0.21 0.88 -0.75 4.56 4.90 2qj4A1 TYR 125 HB2 0.01 0.12 0.04 -0.04 3.06 3.19 2qj4A1 TYR 125 HB3 0.03 -0.09 0.10 -0.04 2.98 2.99 2qj4A1 TYR 125 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.08 2qj4A1 TYR 125 HE2 0.03 0.03 -0.06 -0.04 6.85 6.80 2qj4A1 ILE 126 H -0.01 0.45 -0.21 -0.55 8.25 7.93 2qj4A1 ILE 126 HA 0.01 0.05 0.74 -0.75 4.18 4.23 2qj4A1 ILE 126 HB -0.06 0.02 0.12 -0.04 1.89 1.93 2qj4A1 ILE 126 HG12 -0.01 -0.05 -0.12 -0.04 1.49 1.27 2qj4A1 ILE 126 HG13 0.02 0.09 -0.22 -0.04 1.21 1.06 2qj4A1 ILE 126 HG23 -0.13 0.06 -0.19 -0.04 0.93 0.63 2qj4A1 ILE 126 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 2qj4A1 ARG 127 H 0.00 0.13 0.04 -0.55 8.46 8.08 2qj4A1 ARG 127 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 2qj4A1 ARG 127 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 2qj4A1 ARG 127 HB3 0.02 0.01 0.12 -0.04 1.80 1.90 2qj4A1 ARG 127 HG2 0.07 0.28 -0.12 -0.04 1.67 1.86 2qj4A1 ARG 127 HG3 0.04 -0.15 0.04 -0.04 1.67 1.55 2qj4A1 ARG 127 HD2 0.03 -0.03 -0.11 -0.04 3.22 3.07 2qj4A1 ARG 127 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 2qj4A1 ASN 128 H 0.03 0.07 0.19 -0.55 8.53 8.28 2qj4A1 ASN 128 HA 0.16 0.14 0.81 -0.75 4.76 5.11 2qj4A1 ASN 128 HB2 0.06 -0.04 0.14 -0.04 2.88 3.00 2qj4A1 ASN 128 HB3 0.02 0.09 0.08 -0.04 2.79 2.95 2qj4A1 ASN 128 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.95 2qj4A1 ASN 128 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 2qj4A1 CYS 129 H 0.06 -0.02 -0.06 -0.55 8.50 7.94 2qj4A1 CYS 129 HA 0.01 0.35 0.89 -0.75 4.58 5.07 2qj4A1 CYS 129 HB2 0.01 -0.01 -0.39 -0.04 2.97 2.54 2qj4A1 CYS 129 HB3 0.01 0.01 -0.16 -0.04 2.97 2.79 2qj4A1 ILE 130 H -0.01 0.75 0.32 -0.55 8.25 8.76 2qj4A1 ILE 130 HA 0.04 0.13 0.75 -0.75 4.18 4.35 2qj4A1 ILE 130 HB -0.04 0.06 -0.02 -0.04 1.89 1.86 2qj4A1 ILE 130 HG12 -0.15 -0.04 -0.09 -0.04 1.49 1.17 2qj4A1 ILE 130 HG13 -0.20 0.02 -0.24 -0.04 1.21 0.74 2qj4A1 ILE 130 HG23 -0.01 -0.06 -0.37 -0.04 0.93 0.46 2qj4A1 ILE 130 HD13 -0.15 0.07 -0.06 -0.04 0.88 0.70 2qj4A1 ILE 131 H 0.03 0.18 0.04 -0.55 8.25 7.95 2qj4A1 ILE 131 HA 0.02 0.12 0.89 -0.75 4.18 4.45 2qj4A1 ILE 131 HB 0.03 -0.02 0.20 -0.04 1.89 2.06 2qj4A1 ILE 131 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 2qj4A1 ILE 131 HG13 0.03 0.01 -0.30 -0.04 1.21 0.91 2qj4A1 ILE 131 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 2qj4A1 ILE 131 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 2qj4A1 GLY 132 H 0.01 0.23 -0.00 -0.55 8.43 8.12 2qj4A1 GLY 132 HA2 0.01 0.10 0.32 -0.51 4.01 3.93 2qj4A1 GLY 132 HA3 0.02 0.10 0.71 -0.51 4.01 4.33 2qj4A1 LYS 133 H 0.02 0.18 0.19 -0.55 8.42 8.26 2qj4A1 LYS 133 HA 0.02 0.27 0.62 -0.75 4.32 4.48 2qj4A1 LYS 133 HB2 0.04 -0.06 -0.06 -0.04 1.87 1.75 2qj4A1 LYS 133 HB3 0.04 0.33 0.14 -0.04 1.79 2.26 2qj4A1 LYS 133 HG2 0.02 -0.14 0.07 -0.04 1.46 1.37 2qj4A1 LYS 133 HG3 0.03 0.10 -0.02 -0.04 1.46 1.53 2qj4A1 LYS 133 HD2 0.02 0.04 0.06 -0.04 1.69 1.77 2qj4A1 LYS 133 HD3 0.02 -0.01 -0.18 -0.04 1.68 1.47 2qj4A1 LYS 133 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.88 2qj4A1 LYS 133 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2qj4A1 GLY 134 H 0.02 0.03 -0.61 -0.55 8.43 7.32 2qj4A1 GLY 134 HA2 0.04 -0.09 0.23 -0.51 4.01 3.68 2qj4A1 GLY 134 HA3 0.02 0.12 0.24 -0.51 4.01 3.88 2qj4A1 GLY 135 H 0.04 0.08 -0.05 -0.55 8.43 7.95 2qj4A1 GLY 135 HA2 0.04 0.22 0.53 -0.51 4.01 4.29 2qj4A1 GLY 135 HA3 0.04 0.02 0.30 -0.51 4.01 3.86 2qj4A1 SER 136 H 0.05 -0.08 -0.33 -0.55 8.46 7.55 2qj4A1 SER 136 HA 0.00 0.32 0.81 -0.75 4.49 4.87 2qj4A1 SER 136 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 2qj4A1 SER 136 HB3 0.01 0.00 -0.04 -0.04 3.93 3.87 2qj4A1 TYR 137 H 0.13 0.25 -0.29 -0.55 8.29 7.82 2qj4A1 TYR 137 HA -0.03 -0.01 0.43 -0.75 4.56 4.19 2qj4A1 TYR 137 HB2 -0.02 -0.08 0.08 -0.04 3.06 3.00 2qj4A1 TYR 137 HB3 -0.05 0.08 0.13 -0.04 2.98 3.10 2qj4A1 TYR 137 HD2 -0.03 0.20 -0.02 -0.04 7.15 7.26 2qj4A1 TYR 137 HE2 -0.01 0.08 -0.03 -0.04 6.85 6.85 2qj4A1 LYS 138 H -0.45 0.12 0.17 -0.55 8.42 7.71 2qj4A1 LYS 138 HA -0.38 0.32 0.94 -0.75 4.32 4.45 2qj4A1 LYS 138 HB2 -0.21 -0.06 0.05 -0.04 1.87 1.60 2qj4A1 LYS 138 HB3 -0.21 -0.06 0.13 -0.04 1.79 1.60 2qj4A1 LYS 138 HG2 -0.12 0.20 -0.28 -0.04 1.46 1.22 2qj4A1 LYS 138 HG3 -0.10 -0.08 -0.05 -0.04 1.46 1.19 2qj4A1 LYS 138 HD2 -0.12 -0.11 -0.07 -0.04 1.69 1.35 2qj4A1 LYS 138 HD3 -0.14 0.21 -0.25 -0.04 1.68 1.47 2qj4A1 LYS 138 HE2 -0.06 -0.08 -0.07 -0.04 2.99 2.74 2qj4A1 LYS 138 HE3 -0.06 -0.01 -0.14 -0.04 2.99 2.73 2qj4A1 GLY 139 H -2.04 0.05 -0.04 -0.55 8.43 5.86 2qj4A1 GLY 139 HA2 -0.34 0.08 0.47 -0.51 4.01 3.72 2qj4A1 GLY 139 HA3 -0.36 0.02 0.32 -0.51 4.01 3.48 2qj4A1 THR 140 H -0.12 0.12 0.12 -0.55 8.28 7.85 2qj4A1 THR 140 HA -0.41 0.20 0.50 -0.75 4.39 3.93 2qj4A1 THR 140 HB 0.22 -0.01 0.15 -0.04 4.32 4.63 2qj4A1 THR 140 HG23 -0.09 0.02 0.00 -0.04 1.22 1.10 2qj4A1 VAL 141 H 0.19 0.07 -0.42 -0.55 8.24 7.54 2qj4A1 VAL 141 HA 0.13 0.02 0.43 -0.75 4.13 3.96 2qj4A1 VAL 141 HB 0.19 0.05 0.01 -0.04 2.12 2.32 2qj4A1 VAL 141 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.87 2qj4A1 VAL 141 HG23 0.12 0.00 0.00 -0.04 0.95 1.03 2qj4A1 SER 142 H 0.10 0.07 0.11 -0.55 8.46 8.19 2qj4A1 SER 142 HA 0.10 0.19 0.58 -0.75 4.49 4.61 2qj4A1 SER 142 HB2 0.03 0.04 0.16 -0.04 3.95 4.14 2qj4A1 SER 142 HB3 0.15 0.05 -0.33 -0.04 3.93 3.76 2qj4A1 ILE 143 H 0.05 0.21 0.00 -0.55 8.25 7.96 2qj4A1 ILE 143 HA 0.01 0.22 0.68 -0.75 4.18 4.34 2qj4A1 ILE 143 HB 0.02 -0.03 -0.02 -0.04 1.89 1.83 2qj4A1 ILE 143 HG12 0.02 0.08 -0.17 -0.04 1.49 1.38 2qj4A1 ILE 143 HG13 0.04 -0.19 -0.41 -0.04 1.21 0.61 2qj4A1 ILE 143 HG23 0.01 0.04 -0.26 -0.04 0.93 0.68 2qj4A1 ILE 143 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 2qj4A1 THR 144 H -0.00 0.74 0.09 -0.55 8.28 8.56 2qj4A1 THR 144 HA 0.01 0.15 0.42 -0.75 4.39 4.21 2qj4A1 THR 144 HB -0.02 0.10 -0.06 -0.04 4.32 4.30 2qj4A1 THR 144 HG23 -0.01 0.09 -0.20 -0.04 1.22 1.05 2qj4A1 LYS 145 H -0.01 0.79 0.41 -0.55 8.42 9.06 2qj4A1 LYS 145 HA -0.01 -0.06 0.37 -0.75 4.32 3.87 2qj4A1 LYS 145 HB2 -0.01 0.12 -0.15 -0.04 1.87 1.79 2qj4A1 LYS 145 HB3 -0.02 -0.03 -0.03 -0.04 1.79 1.66 2qj4A1 LYS 145 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 2qj4A1 LYS 145 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.35 2qj4A1 LYS 145 HD2 -0.02 0.03 -0.10 -0.04 1.69 1.56 2qj4A1 LYS 145 HD3 -0.03 -0.02 -0.08 -0.04 1.68 1.51 2qj4A1 LYS 145 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 2qj4A1 LYS 145 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2qj4A1 SER 146 H -0.02 -0.02 -0.71 -0.55 8.46 7.17 2qj4A1 SER 146 HA -0.01 0.25 0.95 -0.75 4.49 4.92 2qj4A1 SER 146 HB2 -0.02 0.02 0.15 -0.04 3.95 4.06 2qj4A1 SER 146 HB3 -0.02 -0.01 -0.05 -0.04 3.93 3.81 2qj4A1 GLY 147 H -0.00 0.68 -0.13 -0.55 8.43 8.43 2qj4A1 GLY 147 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 2qj4A1 GLY 147 HA3 -0.00 0.08 0.36 -0.51 4.01 3.94 2qj4A1 ILE 148 H -0.01 0.03 -0.26 -0.55 8.25 7.46 2qj4A1 ILE 148 HA 0.00 0.16 0.75 -0.75 4.18 4.34 2qj4A1 ILE 148 HB -0.00 -0.04 -0.01 -0.04 1.89 1.80 2qj4A1 ILE 148 HG12 -0.00 0.08 -0.10 -0.04 1.49 1.43 2qj4A1 ILE 148 HG13 -0.01 -0.08 -0.15 -0.04 1.21 0.92 2qj4A1 ILE 148 HG23 0.01 0.03 0.02 -0.04 0.93 0.95 2qj4A1 ILE 148 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 2qj4A1 LYS 149 H 0.00 0.11 0.19 -0.55 8.42 8.17 2qj4A1 LYS 149 HA 0.00 0.15 0.58 -0.75 4.32 4.29 2qj4A1 LYS 149 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 2qj4A1 LYS 149 HB3 0.00 -0.06 0.12 -0.04 1.79 1.81 2qj4A1 LYS 149 HG2 -0.01 0.29 0.01 -0.04 1.46 1.70 2qj4A1 LYS 149 HG3 0.00 0.00 0.12 -0.04 1.46 1.55 2qj4A1 LYS 149 HD2 0.00 -0.06 0.04 -0.04 1.69 1.63 2qj4A1 LYS 149 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 2qj4A1 LYS 149 HE2 -0.01 0.13 0.04 -0.04 2.99 3.11 2qj4A1 LYS 149 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 2qj4A1 CYS 150 H -0.02 0.46 0.26 -0.55 8.50 8.65 2qj4A1 CYS 150 HA -0.06 0.04 0.54 -0.75 4.58 4.34 2qj4A1 CYS 150 HB2 -0.08 0.13 0.09 -0.04 2.97 3.08 2qj4A1 CYS 150 HB3 -0.22 0.05 -0.05 -0.04 2.97 2.72 2qj4A1 GLN 151 H -0.16 0.77 0.27 -0.55 8.47 8.81 2qj4A1 GLN 151 HA -0.07 0.05 0.67 -0.75 4.36 4.26 2qj4A1 GLN 151 HB2 0.02 -0.07 -0.19 -0.04 2.15 1.87 2qj4A1 GLN 151 HB3 -0.06 0.14 0.06 -0.04 2.02 2.12 2qj4A1 GLN 151 HG2 -0.06 0.09 -0.22 -0.04 2.40 2.16 2qj4A1 GLN 151 HG3 0.00 0.21 0.14 -0.04 2.39 2.70 2qj4A1 GLN 151 HE21 -0.19 -0.06 -0.16 -0.04 6.97 6.52 2qj4A1 GLN 151 HE22 -0.02 0.29 -0.09 -0.04 7.69 7.82 2qj4A1 PRO 152 HA -0.12 0.23 0.36 -0.51 4.44 4.41 2qj4A1 PRO 152 HB2 0.02 -0.04 -0.01 -0.04 2.28 2.21 2qj4A1 PRO 152 HB3 0.02 -0.04 -0.02 -0.04 2.02 1.94 2qj4A1 PRO 152 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.01 2qj4A1 PRO 152 HG3 -0.04 0.01 -0.03 -0.04 2.03 1.92 2qj4A1 PRO 152 HD2 -0.03 0.11 0.20 -0.04 3.68 3.93 2qj4A1 PRO 152 HD3 -0.05 0.21 0.26 -0.04 3.65 4.03 2qj4A1 TRP 153 H 0.16 0.64 0.30 -0.55 7.97 8.52 2qj4A1 TRP 153 HA 0.18 0.09 0.46 -0.75 4.62 4.59 2qj4A1 TRP 153 HB2 0.08 0.13 0.08 -0.04 3.23 3.48 2qj4A1 TRP 153 HB3 0.17 -0.00 0.13 -0.04 3.23 3.49 2qj4A1 TRP 153 HD1 -0.02 0.36 -0.29 -0.04 7.22 7.23 2qj4A1 TRP 153 HE1 -0.05 0.36 -0.02 -0.04 10.20 10.45 2qj4A1 TRP 153 HE3 0.17 0.11 0.09 -0.04 7.59 7.93 2qj4A1 TRP 153 HZ2 -0.48 0.04 0.25 -0.04 7.44 7.21 2qj4A1 TRP 153 HZ3 -0.55 -0.13 -0.00 -0.04 7.13 6.41 2qj4A1 TRP 153 HH2 -1.98 -0.01 -0.06 -0.04 7.19 5.10 2qj4A1 ASN 154 H 0.21 0.05 -0.33 -0.55 8.53 7.91 2qj4A1 ASN 154 HA 0.17 0.12 0.65 -0.75 4.76 4.94 2qj4A1 ASN 154 HB2 0.13 -0.02 0.08 -0.04 2.88 3.03 2qj4A1 ASN 154 HB3 0.09 -0.02 0.11 -0.04 2.79 2.93 2qj4A1 ASN 154 HD21 0.07 -0.06 0.04 -0.04 7.03 7.04 2qj4A1 ASN 154 HD22 0.08 0.05 0.11 -0.04 7.74 7.94 2qj4A1 SER 155 H 0.17 0.61 -0.54 -0.55 8.46 8.15 2qj4A1 SER 155 HA 0.06 0.07 0.87 -0.75 4.49 4.74 2qj4A1 SER 155 HB2 0.04 -0.09 -0.08 -0.04 3.95 3.77 2qj4A1 SER 155 HB3 0.04 0.24 0.09 -0.04 3.93 4.25 2qj4A1 MET 156 H 0.04 0.08 0.07 -0.55 8.47 8.12 2qj4A1 MET 156 HA 0.10 0.31 0.90 -0.75 4.52 5.08 2qj4A1 MET 156 HB2 0.01 -0.04 0.07 -0.04 2.15 2.15 2qj4A1 MET 156 HB3 0.01 -0.03 0.17 -0.04 2.03 2.14 2qj4A1 MET 156 HG2 0.00 -0.01 -0.22 -0.04 2.63 2.36 2qj4A1 MET 156 HG3 -0.02 -0.03 -0.01 -0.04 2.56 2.45 2qj4A1 MET 156 HE3 -0.05 -0.01 0.09 -0.04 2.10 2.09 2qj4A1 ILE 157 H 0.03 0.19 -0.24 -0.55 8.25 7.68 2qj4A1 ILE 157 HA -0.02 0.18 0.54 -0.75 4.18 4.13 2qj4A1 ILE 157 HB 0.00 -0.03 -0.01 -0.04 1.89 1.81 2qj4A1 ILE 157 HG12 -0.01 0.14 -0.21 -0.04 1.49 1.37 2qj4A1 ILE 157 HG13 0.01 -0.20 -0.45 -0.04 1.21 0.53 2qj4A1 ILE 157 HG23 -0.03 0.02 -0.03 -0.04 0.93 0.86 2qj4A1 ILE 157 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 2qj4A1 PRO 158 HA -0.10 -0.01 0.34 -0.51 4.44 4.16 2qj4A1 PRO 158 HB2 -0.67 0.10 -0.18 -0.04 2.28 1.49 2qj4A1 PRO 158 HB3 -0.21 -0.06 0.03 -0.04 2.02 1.73 2qj4A1 PRO 158 HG2 0.00 0.10 -0.26 -0.04 2.03 1.84 2qj4A1 PRO 158 HG3 -0.04 -0.04 0.02 -0.04 2.03 1.93 2qj4A1 PRO 158 HD2 0.18 0.24 0.20 -0.04 3.68 4.26 2qj4A1 PRO 158 HD3 0.03 0.14 0.46 -0.04 3.65 4.24 2qj4A1 HIS 159 H 0.15 0.24 -0.21 -0.55 8.41 8.04 2qj4A1 HIS 159 HA -0.01 0.16 0.90 -0.75 4.63 4.92 2qj4A1 HIS 159 HB2 -0.26 0.02 -0.13 -0.04 3.26 2.85 2qj4A1 HIS 159 HB3 -0.02 -0.04 0.06 -0.04 3.20 3.15 2qj4A1 HIS 159 HD2 0.10 -0.09 -0.10 -0.04 6.97 6.84 2qj4A1 HIS 159 HE1 0.06 0.21 -0.22 -0.04 7.75 7.75 2qj4A1 GLU 160 H 0.07 0.11 0.17 -0.55 8.60 8.40 2qj4A1 GLU 160 HA 0.07 0.18 0.84 -0.75 4.29 4.63 2qj4A1 GLU 160 HB2 0.04 -0.06 0.09 -0.04 2.09 2.12 2qj4A1 GLU 160 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 2qj4A1 GLU 160 HG2 0.02 0.26 -0.03 -0.04 2.34 2.54 2qj4A1 GLU 160 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 2qj4A1 HIS 161 H -0.08 0.28 0.15 -0.55 8.41 8.22 2qj4A1 HIS 161 HA 0.06 0.12 0.59 -0.75 4.63 4.65 2qj4A1 HIS 161 HB2 0.50 -0.28 0.17 -0.04 3.26 3.61 2qj4A1 HIS 161 HB3 -0.36 0.15 -0.22 -0.04 3.20 2.73 2qj4A1 HIS 161 HD2 -0.21 -0.04 -0.21 -0.04 6.97 6.47 2qj4A1 HIS 161 HE1 0.43 0.35 0.10 -0.04 7.75 8.58 2qj4A1 SER 162 H 0.20 0.09 0.17 -0.55 8.46 8.37 2qj4A1 SER 162 HA -0.06 0.23 0.84 -0.75 4.49 4.74 2qj4A1 SER 162 HB2 -0.08 0.02 0.12 -0.04 3.95 3.97 2qj4A1 SER 162 HB3 -0.05 0.01 0.01 -0.04 3.93 3.86 2qj4A1 PHE 163 H 0.63 -0.01 0.03 -0.55 8.34 8.44 2qj4A1 PHE 163 HA 0.56 0.04 0.48 -0.75 4.62 4.95 2qj4A1 PHE 163 HB2 1.09 0.06 0.18 -0.04 3.15 4.43 2qj4A1 PHE 163 HB3 0.44 0.07 0.11 -0.04 3.06 3.64 2qj4A1 PHE 163 HD2 0.18 0.01 0.04 -0.04 7.28 7.47 2qj4A1 PHE 163 HE2 0.19 -0.01 0.00 -0.04 7.38 7.52 2qj4A1 PHE 163 HZ 0.09 0.01 -0.01 -0.04 7.32 7.37 2qj4A1 LEU 164 H 0.26 0.39 0.32 -0.55 8.37 8.79 2qj4A1 LEU 164 HA 0.26 0.40 0.73 -0.75 4.35 4.98 2qj4A1 LEU 164 HB2 0.06 0.05 0.10 -0.04 1.64 1.82 2qj4A1 LEU 164 HB3 0.07 -0.23 0.01 -0.04 1.64 1.45 2qj4A1 LEU 164 HG -0.02 0.10 -0.19 -0.04 1.64 1.49 2qj4A1 LEU 164 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 2qj4A1 LEU 164 HD23 0.05 0.01 0.02 -0.04 0.89 0.92 2qj4A1 PRO 165 HA 0.06 0.10 0.33 -0.51 4.44 4.42 2qj4A1 PRO 165 HB2 0.06 -0.01 -0.04 -0.04 2.28 2.25 2qj4A1 PRO 165 HB3 0.06 0.01 -0.01 -0.04 2.02 2.04 2qj4A1 PRO 165 HG2 0.13 -0.01 0.01 -0.04 2.03 2.12 2qj4A1 PRO 165 HG3 0.17 0.26 0.01 -0.04 2.03 2.43 2qj4A1 PRO 165 HD2 0.11 0.02 0.16 -0.04 3.68 3.93 2qj4A1 PRO 165 HD3 0.22 0.37 0.12 -0.04 3.65 4.32 2qj4A1 SER 166 H 0.05 0.10 -0.26 -0.55 8.46 7.81 2qj4A1 SER 166 HA -0.00 0.09 0.33 -0.75 4.49 4.15 2qj4A1 SER 166 HB2 -0.01 0.02 0.02 -0.04 3.95 3.94 2qj4A1 SER 166 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 2qj4A1 SER 167 H 0.03 0.17 -0.58 -0.55 8.46 7.54 2qj4A1 SER 167 HA -0.13 0.12 0.65 -0.75 4.49 4.37 2qj4A1 SER 167 HB2 -0.13 -0.11 0.26 -0.04 3.95 3.92 2qj4A1 SER 167 HB3 -0.43 -0.00 0.08 -0.04 3.93 3.55 2qj4A1 TYR 168 H 0.01 0.18 0.05 -0.55 8.29 7.97 2qj4A1 TYR 168 HA -0.01 0.08 0.35 -0.75 4.56 4.23 2qj4A1 TYR 168 HB2 -0.04 0.03 0.12 -0.04 3.06 3.13 2qj4A1 TYR 168 HB3 -0.03 0.02 0.08 -0.04 2.98 3.01 2qj4A1 TYR 168 HD2 0.08 0.14 0.00 -0.04 7.15 7.33 2qj4A1 TYR 168 HE2 0.01 0.01 -0.09 -0.04 6.85 6.74 2qj4A1 ARG 169 H -0.02 0.63 0.44 -0.55 8.46 8.96 2qj4A1 ARG 169 HA 0.01 0.05 0.59 -0.75 4.34 4.23 2qj4A1 ARG 169 HB2 -0.03 0.20 0.15 -0.04 1.90 2.18 2qj4A1 ARG 169 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.71 2qj4A1 ARG 169 HG2 -0.01 0.15 -0.01 -0.04 1.67 1.76 2qj4A1 ARG 169 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.58 2qj4A1 ARG 169 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 2qj4A1 ARG 169 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2qj4A1 GLY 170 H -0.01 0.10 0.18 -0.55 8.43 8.16 2qj4A1 GLY 170 HA2 -0.01 0.02 0.37 -0.51 4.01 3.88 2qj4A1 GLY 170 HA3 -0.01 0.22 0.73 -0.51 4.01 4.45 2qj4A1 LYS 171 H 0.00 0.29 -0.56 -0.55 8.42 7.60 2qj4A1 LYS 171 HA -0.04 0.22 0.59 -0.75 4.32 4.33 2qj4A1 LYS 171 HB2 0.01 0.10 -0.03 -0.04 1.87 1.91 2qj4A1 LYS 171 HB3 -0.13 -0.04 0.02 -0.04 1.79 1.60 2qj4A1 LYS 171 HG2 0.07 -0.02 -0.14 -0.04 1.46 1.32 2qj4A1 LYS 171 HG3 0.10 -0.05 0.06 -0.04 1.46 1.53 2qj4A1 LYS 171 HD2 -0.03 0.04 0.08 -0.04 1.69 1.75 2qj4A1 LYS 171 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 2qj4A1 LYS 171 HE2 0.05 -0.10 -0.01 -0.04 2.99 2.89 2qj4A1 LYS 171 HE3 0.07 0.24 0.15 -0.04 2.99 3.41 2qj4A1 ASP 172 H -0.05 -0.13 -0.43 -0.55 8.40 7.24 2qj4A1 ASP 172 HA -0.04 -0.07 0.24 -0.75 4.63 4.00 2qj4A1 ASP 172 HB2 -0.06 0.01 -0.14 -0.04 2.71 2.47 2qj4A1 ASP 172 HB3 -0.10 0.25 -0.16 -0.04 2.70 2.64 2qj4A1 LEU 173 H -0.14 0.09 -0.14 -0.55 8.37 7.63 2qj4A1 LEU 173 HA -0.73 0.25 0.55 -0.75 4.35 3.67 2qj4A1 LEU 173 HB2 -0.16 -0.11 0.04 -0.04 1.64 1.38 2qj4A1 LEU 173 HB3 -0.78 0.05 0.06 -0.04 1.64 0.93 2qj4A1 LEU 173 HG -0.23 0.04 -0.13 -0.04 1.64 1.28 2qj4A1 LEU 173 HD13 -0.09 -0.00 -0.31 -0.04 0.93 0.49 2qj4A1 LEU 173 HD23 -1.19 0.03 -0.17 -0.04 0.89 -0.48 2qj4A1 GLN 174 H 0.10 0.47 -0.46 -0.55 8.47 8.03 2qj4A1 GLN 174 HA 0.11 0.03 0.47 -0.75 4.36 4.22 2qj4A1 GLN 174 HB2 0.50 0.13 -0.02 -0.04 2.15 2.71 2qj4A1 GLN 174 HB3 0.22 -0.06 0.01 -0.04 2.02 2.15 2qj4A1 GLN 174 HG2 0.11 -0.05 0.01 -0.04 2.40 2.43 2qj4A1 GLN 174 HG3 0.10 -0.05 -0.10 -0.04 2.39 2.30 2qj4A1 GLN 174 HE21 0.04 0.01 -0.07 -0.04 6.97 6.91 2qj4A1 GLN 174 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 2qj4A1 GLU 175 H 0.01 0.06 0.14 -0.55 8.60 8.26 2qj4A1 GLU 175 HA -0.04 0.00 0.35 -0.75 4.29 3.85 2qj4A1 GLU 175 HB2 -0.94 0.04 -0.01 -0.04 2.09 1.14 2qj4A1 GLU 175 HB3 -0.27 0.04 0.15 -0.04 1.99 1.87 2qj4A1 GLU 175 HG2 -0.21 -0.05 0.00 -0.04 2.34 2.04 2qj4A1 GLU 175 HG3 -0.32 0.06 0.01 -0.04 2.34 2.06 2qj4A1 ASN 176 H -0.30 0.10 0.04 -0.55 8.53 7.82 2qj4A1 ASN 176 HA -0.24 0.23 0.74 -0.75 4.76 4.74 2qj4A1 ASN 176 HB2 -0.17 0.01 -0.47 -0.04 2.88 2.22 2qj4A1 ASN 176 HB3 -0.12 -0.08 -0.33 -0.04 2.79 2.21 2qj4A1 ASN 176 HD21 -0.02 -0.08 0.06 -0.04 7.03 6.95 2qj4A1 ASN 176 HD22 -0.06 0.40 0.07 -0.04 7.74 8.12 2qj4A1 TYR 177 H 0.10 0.30 -0.15 -0.55 8.29 7.99 2qj4A1 TYR 177 HA 0.13 0.12 0.34 -0.75 4.56 4.39 2qj4A1 TYR 177 HB2 0.17 0.03 -0.08 -0.04 3.06 3.14 2qj4A1 TYR 177 HB3 0.11 0.22 -0.03 -0.04 2.98 3.24 2qj4A1 TYR 177 HD2 0.06 0.07 -0.16 -0.04 7.15 7.09 2qj4A1 TYR 177 HE2 0.04 -0.03 -0.05 -0.04 6.85 6.77 2qj4A1 CYS 178 H 0.32 0.57 0.20 -0.55 8.50 9.04 2qj4A1 CYS 178 HA 0.14 0.14 0.50 -0.75 4.58 4.61 2qj4A1 CYS 178 HB2 0.21 -0.03 0.06 -0.04 2.97 3.17 2qj4A1 CYS 178 HB3 0.04 -0.07 -0.18 -0.04 2.97 2.72 2qj4A1 ARG 179 H 0.10 0.48 0.38 -0.55 8.46 8.86 2qj4A1 ARG 179 HA 0.01 0.22 0.87 -0.75 4.34 4.68 2qj4A1 ARG 179 HB2 -0.74 -0.06 -0.01 -0.04 1.90 1.05 2qj4A1 ARG 179 HB3 -0.43 -0.05 0.00 -0.04 1.80 1.28 2qj4A1 ARG 179 HG2 0.09 -0.09 -0.71 -0.04 1.67 0.93 2qj4A1 ARG 179 HG3 -0.35 -0.01 -0.09 -0.04 1.67 1.18 2qj4A1 ARG 179 HD2 -0.16 0.19 0.07 -0.04 3.22 3.28 2qj4A1 ARG 179 HD3 -0.09 -0.12 0.09 -0.04 3.22 3.07 2qj4A1 ASN 180 H -0.16 0.32 0.02 -0.55 8.53 8.16 2qj4A1 ASN 180 HA -0.14 0.10 0.74 -0.75 4.76 4.70 2qj4A1 ASN 180 HB2 0.05 0.03 -0.38 -0.04 2.88 2.54 2qj4A1 ASN 180 HB3 0.03 0.11 0.11 -0.04 2.79 3.00 2qj4A1 ASN 180 HD21 0.12 0.18 -0.36 -0.04 7.03 6.92 2qj4A1 ASN 180 HD22 0.09 0.35 -0.28 -0.04 7.74 7.85 2qj4A1 PRO 181 HA -0.10 0.18 0.48 -0.51 4.44 4.49 2qj4A1 PRO 181 HB2 -0.35 -0.07 0.07 -0.04 2.28 1.89 2qj4A1 PRO 181 HB3 -0.84 0.04 0.05 -0.04 2.02 1.23 2qj4A1 PRO 181 HG2 -0.55 0.03 0.00 -0.04 2.03 1.48 2qj4A1 PRO 181 HG3 -0.71 0.13 -0.04 -0.04 2.03 1.37 2qj4A1 PRO 181 HD2 0.00 0.01 0.10 -0.04 3.68 3.75 2qj4A1 PRO 181 HD3 -0.69 0.26 -0.35 -0.04 3.65 2.82 2qj4A1 ARG 182 H 0.18 0.10 -0.03 -0.55 8.46 8.15 2qj4A1 ARG 182 HA 0.19 0.19 0.52 -0.75 4.34 4.49 2qj4A1 ARG 182 HB2 0.18 -0.08 -0.00 -0.04 1.90 1.96 2qj4A1 ARG 182 HB3 0.16 0.04 0.10 -0.04 1.80 2.06 2qj4A1 ARG 182 HG2 0.41 -0.04 0.03 -0.04 1.67 2.02 2qj4A1 ARG 182 HG3 0.34 0.00 0.01 -0.04 1.67 1.98 2qj4A1 ARG 182 HD2 0.45 0.06 -0.13 -0.04 3.22 3.56 2qj4A1 ARG 182 HD3 0.50 -0.01 -0.05 -0.04 3.22 3.61 2qj4A1 GLY 183 H 0.11 0.21 -0.69 -0.55 8.43 7.52 2qj4A1 GLY 183 HA2 0.08 0.08 0.20 -0.51 4.01 3.86 2qj4A1 GLY 183 HA3 0.07 0.05 0.34 -0.51 4.01 3.97 2qj4A1 GLU 184 H 0.14 -0.09 -0.37 -0.55 8.60 7.74 2qj4A1 GLU 184 HA 0.04 0.09 0.24 -0.75 4.29 3.91 2qj4A1 GLU 184 HB2 0.07 0.05 -0.05 -0.04 2.09 2.12 2qj4A1 GLU 184 HB3 -0.02 -0.13 0.08 -0.04 1.99 1.88 2qj4A1 GLU 184 HG2 0.03 0.08 -0.05 -0.04 2.34 2.36 2qj4A1 GLU 184 HG3 0.08 -0.08 -0.06 -0.04 2.34 2.25 2qj4A1 GLU 185 H 0.01 0.07 0.14 -0.55 8.60 8.27 2qj4A1 GLU 185 HA 0.03 0.13 0.44 -0.75 4.29 4.13 2qj4A1 GLU 185 HB2 0.00 -0.07 0.13 -0.04 2.09 2.11 2qj4A1 GLU 185 HB3 0.01 0.05 0.00 -0.04 1.99 2.00 2qj4A1 GLU 185 HG2 0.01 -0.04 0.09 -0.04 2.34 2.37 2qj4A1 GLU 185 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 2qj4A1 GLY 186 H 0.01 -0.02 -0.05 -0.55 8.43 7.83 2qj4A1 GLY 186 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 2qj4A1 GLY 186 HA3 0.02 -0.03 0.24 -0.51 4.01 3.74 2qj4A1 GLY 187 H 0.11 -0.00 -0.56 -0.55 8.43 7.42 2qj4A1 GLY 187 HA2 0.07 0.39 0.22 -0.51 4.01 4.18 2qj4A1 GLY 187 HA3 0.04 0.15 0.76 -0.51 4.01 4.45 2qj4A1 PRO 188 HA -0.02 0.06 0.06 -0.51 4.44 4.03 2qj4A1 PRO 188 HB2 -0.15 -0.07 -0.03 -0.04 2.28 1.98 2qj4A1 PRO 188 HB3 -0.08 0.14 -0.25 -0.04 2.02 1.79 2qj4A1 PRO 188 HG2 -0.44 -0.03 -0.01 -0.04 2.03 1.51 2qj4A1 PRO 188 HG3 -0.06 0.14 0.03 -0.04 2.03 2.10 2qj4A1 PRO 188 HD2 -0.08 0.10 0.13 -0.04 3.68 3.79 2qj4A1 PRO 188 HD3 -0.02 0.16 0.02 -0.04 3.65 3.76 2qj4A1 TRP 189 H -0.36 0.69 0.27 -0.55 7.97 8.02 2qj4A1 TRP 189 HA -0.01 0.06 0.65 -0.75 4.62 4.56 2qj4A1 TRP 189 HB2 0.01 -0.13 -0.03 -0.04 3.23 3.03 2qj4A1 TRP 189 HB3 0.01 0.01 -0.23 -0.04 3.23 2.98 2qj4A1 TRP 189 HD1 -0.02 0.40 -0.03 -0.04 7.22 7.53 2qj4A1 TRP 189 HE1 -0.12 -0.21 0.02 -0.04 10.20 9.85 2qj4A1 TRP 189 HE3 -0.31 0.02 -0.12 -0.04 7.59 7.14 2qj4A1 TRP 189 HZ2 -0.67 -0.12 -0.01 -0.04 7.44 6.60 2qj4A1 TRP 189 HZ3 -1.64 0.02 -0.19 -0.04 7.13 5.28 2qj4A1 TRP 189 HH2 -1.49 -0.04 -0.04 -0.04 7.19 5.58 2qj4A1 CYS 190 H 0.35 0.30 0.28 -0.55 8.50 8.88 2qj4A1 CYS 190 HA -0.71 0.11 0.50 -0.75 4.58 3.72 2qj4A1 CYS 190 HB2 -0.46 0.12 0.03 -0.04 2.97 2.63 2qj4A1 CYS 190 HB3 -0.09 0.09 -0.39 -0.04 2.97 2.54 2qj4A1 PHE 191 H -0.67 0.28 0.15 -0.55 8.34 7.55 2qj4A1 PHE 191 HA -0.07 0.14 1.00 -0.75 4.62 4.93 2qj4A1 PHE 191 HB2 -0.53 0.05 0.15 -0.04 3.15 2.78 2qj4A1 PHE 191 HB3 -0.24 0.12 0.02 -0.04 3.06 2.93 2qj4A1 PHE 191 HD2 -0.45 0.28 -0.01 -0.04 7.28 7.06 2qj4A1 PHE 191 HE2 0.11 -0.09 -0.07 -0.04 7.38 7.29 2qj4A1 PHE 191 HZ 0.20 -0.09 -0.04 -0.04 7.32 7.35 2qj4A1 THR 192 H -0.01 0.22 0.14 -0.55 8.28 8.08 2qj4A1 THR 192 HA -0.00 0.06 0.37 -0.75 4.39 4.07 2qj4A1 THR 192 HB 0.03 0.54 -0.03 -0.04 4.32 4.81 2qj4A1 THR 192 HG23 0.05 -0.25 -0.02 -0.04 1.22 0.96 2qj4A1 SER 193 H 0.03 0.46 0.18 -0.55 8.46 8.58 2qj4A1 SER 193 HA 0.08 0.17 0.59 -0.75 4.49 4.58 2qj4A1 SER 193 HB2 0.01 -0.07 0.09 -0.04 3.95 3.95 2qj4A1 SER 193 HB3 0.00 0.10 -0.16 -0.04 3.93 3.83 2qj4A1 ASN 194 H 0.09 0.04 -0.32 -0.55 8.53 7.79 2qj4A1 ASN 194 HA 0.03 0.16 0.67 -0.75 4.76 4.87 2qj4A1 ASN 194 HB2 0.03 0.02 0.05 -0.04 2.88 2.94 2qj4A1 ASN 194 HB3 0.06 0.02 0.10 -0.04 2.79 2.93 2qj4A1 ASN 194 HD21 0.02 0.02 -0.07 -0.04 7.03 6.96 2qj4A1 ASN 194 HD22 0.02 0.03 -0.06 -0.04 7.74 7.69 2qj4A1 PRO 195 HA -0.22 0.13 0.25 -0.51 4.44 4.08 2qj4A1 PRO 195 HB2 -0.03 -0.02 -0.01 -0.04 2.28 2.18 2qj4A1 PRO 195 HB3 -0.09 0.05 0.08 -0.04 2.02 2.01 2qj4A1 PRO 195 HG2 -0.03 0.00 0.09 -0.04 2.03 2.05 2qj4A1 PRO 195 HG3 -0.07 0.09 0.08 -0.04 2.03 2.09 2qj4A1 PRO 195 HD2 -0.00 0.01 0.20 -0.04 3.68 3.85 2qj4A1 PRO 195 HD3 -0.00 0.38 0.38 -0.04 3.65 4.37 2qj4A1 GLU 196 H 0.04 0.01 -0.59 -0.55 8.60 7.51 2qj4A1 GLU 196 HA 0.05 0.13 0.52 -0.75 4.29 4.24 2qj4A1 GLU 196 HB2 0.03 0.01 -0.08 -0.04 2.09 2.00 2qj4A1 GLU 196 HB3 0.02 -0.00 0.09 -0.04 1.99 2.06 2qj4A1 GLU 196 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 2qj4A1 GLU 196 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 2qj4A1 VAL 197 H 0.17 0.76 -0.32 -0.55 8.24 8.30 2qj4A1 VAL 197 HA 0.05 0.09 0.90 -0.75 4.13 4.42 2qj4A1 VAL 197 HB 0.03 -0.05 0.04 -0.04 2.12 2.10 2qj4A1 VAL 197 HG13 -0.08 -0.02 -0.10 -0.04 0.97 0.72 2qj4A1 VAL 197 HG23 0.00 -0.02 -0.23 -0.04 0.95 0.66 2qj4A1 ARG 198 H 0.08 0.11 0.07 -0.55 8.46 8.16 2qj4A1 ARG 198 HA -0.67 0.11 0.39 -0.75 4.34 3.40 2qj4A1 ARG 198 HB2 0.17 -0.02 0.19 -0.04 1.90 2.20 2qj4A1 ARG 198 HB3 0.39 -0.02 0.06 -0.04 1.80 2.18 2qj4A1 ARG 198 HG2 0.31 0.05 0.03 -0.04 1.67 2.02 2qj4A1 ARG 198 HG3 0.21 -0.02 0.04 -0.04 1.67 1.86 2qj4A1 ARG 198 HD2 0.30 -0.05 -0.01 -0.04 3.22 3.41 2qj4A1 ARG 198 HD3 0.57 0.02 -0.06 -0.04 3.22 3.71 2qj4A1 TYR 199 H -0.05 0.12 0.11 -0.55 8.29 7.93 2qj4A1 TYR 199 HA -0.17 0.16 0.99 -0.75 4.56 4.78 2qj4A1 TYR 199 HB2 -0.19 0.04 0.12 -0.04 3.06 2.98 2qj4A1 TYR 199 HB3 -0.81 0.01 -0.17 -0.04 2.98 1.97 2qj4A1 TYR 199 HD2 -0.40 -0.05 -0.05 -0.04 7.15 6.60 2qj4A1 TYR 199 HE2 -0.32 -0.01 -0.04 -0.04 6.85 6.44 2qj4A1 GLU 200 H 0.11 0.35 0.27 -0.55 8.60 8.78 2qj4A1 GLU 200 HA -0.37 -0.00 0.42 -0.75 4.29 3.58 2qj4A1 GLU 200 HB2 -0.17 0.25 0.03 -0.04 2.09 2.15 2qj4A1 GLU 200 HB3 -0.07 -0.04 -0.14 -0.04 1.99 1.70 2qj4A1 GLU 200 HG2 -0.07 0.16 0.02 -0.04 2.34 2.42 2qj4A1 GLU 200 HG3 -0.14 -0.01 0.11 -0.04 2.34 2.27 2qj4A1 VAL 201 H -0.07 0.08 0.14 -0.55 8.24 7.85 2qj4A1 VAL 201 HA 0.18 0.21 0.53 -0.75 4.13 4.30 2qj4A1 VAL 201 HB -0.01 -0.11 0.07 -0.04 2.12 2.02 2qj4A1 VAL 201 HG13 0.03 0.07 -0.11 -0.04 0.97 0.91 2qj4A1 VAL 201 HG23 0.03 0.00 -0.04 -0.04 0.95 0.91 2qj4A1 CYS 202 H 0.05 0.78 0.25 -0.55 8.50 9.03 2qj4A1 CYS 202 HA 0.01 -0.12 0.91 -0.75 4.58 4.62 2qj4A1 CYS 202 HB2 -0.03 0.06 -0.11 -0.04 2.97 2.85 2qj4A1 CYS 202 HB3 -0.01 0.04 -0.13 -0.04 2.97 2.82 2qj4A1 ASP 203 H -0.01 0.16 0.02 -0.55 8.40 8.02 2qj4A1 ASP 203 HA -0.02 0.12 0.50 -0.75 4.63 4.47 2qj4A1 ASP 203 HB2 -0.01 -0.05 0.17 -0.04 2.71 2.78 2qj4A1 ASP 203 HB3 -0.01 0.01 0.21 -0.04 2.70 2.87 2qj4A1 ILE 204 H -0.07 0.46 0.13 -0.55 8.25 8.22 2qj4A1 ILE 204 HA -0.06 0.19 0.90 -0.75 4.18 4.45 2qj4A1 ILE 204 HB -0.24 0.02 0.04 -0.04 1.89 1.68 2qj4A1 ILE 204 HG12 -0.14 0.01 -0.11 -0.04 1.49 1.21 2qj4A1 ILE 204 HG13 -0.10 -0.15 -0.60 -0.04 1.21 0.32 2qj4A1 ILE 204 HG23 -0.31 0.02 -0.12 -0.04 0.93 0.48 2qj4A1 ILE 204 HD13 -0.42 0.01 -0.13 -0.04 0.88 0.29 2qj4A1 PRO 205 HA -0.02 -0.02 0.44 -0.51 4.44 4.33 2qj4A1 PRO 205 HB2 -0.01 0.00 0.04 -0.04 2.28 2.28 2qj4A1 PRO 205 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 2qj4A1 PRO 205 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 2qj4A1 PRO 205 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 2qj4A1 PRO 205 HD2 -0.02 0.19 0.24 -0.04 3.68 4.04 2qj4A1 PRO 205 HD3 -0.03 0.27 0.28 -0.04 3.65 4.14 2qj4A1 GLN 206 H -0.01 0.08 0.19 -0.55 8.47 8.18 2qj4A1 GLN 206 HA -0.01 0.14 0.70 -0.75 4.36 4.44 2qj4A1 GLN 206 HB2 -0.01 -0.05 0.03 -0.04 2.15 2.08 2qj4A1 GLN 206 HB3 -0.00 -0.11 -0.05 -0.04 2.02 1.82 2qj4A1 GLN 206 HG2 -0.01 0.04 0.03 -0.04 2.40 2.41 2qj4A1 GLN 206 HG3 -0.01 0.08 0.00 -0.04 2.39 2.43 2qj4A1 GLN 206 HE21 -0.00 0.37 0.06 -0.04 6.97 7.35 2qj4A1 GLN 206 HE22 -0.02 0.05 -0.01 -0.04 7.69 7.67 2qj4A1 CYS 207 H 0.00 0.50 0.28 -0.55 8.50 8.74 2qj4A1 CYS 207 HA 0.01 0.11 0.52 -0.75 4.58 4.46 2qj4A1 CYS 207 HB2 0.01 -0.03 0.10 -0.04 2.97 3.01 2qj4A1 CYS 207 HB3 0.01 0.01 0.03 -0.04 2.97 2.99 2qj4A1 SER 208 H 0.00 0.08 -0.07 -0.55 8.46 7.93 2qj4A1 SER 208 HA 0.00 0.16 0.63 -0.75 4.49 4.53 2qj4A1 SER 208 HB2 0.00 0.03 0.16 -0.04 3.95 4.11 2qj4A1 SER 208 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 2qj4A1 GLU 209 H 0.00 0.27 -1.09 -0.55 8.60 7.23 2qj4A1 GLU 209 HA -0.00 -0.13 0.20 -0.75 4.29 3.60 2qj4A1 GLU 209 HB2 -0.00 -0.10 0.16 -0.04 2.09 2.11 2qj4A1 GLU 209 HB3 -0.00 0.20 0.08 -0.04 1.99 2.23 2qj4A1 GLU 209 HG2 -0.00 0.31 -0.02 -0.04 2.34 2.59 2qj4A1 GLU 209 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.30 2qj4A1 VAL 210 H -0.00 0.18 0.02 -0.55 8.24 7.89 2qj4A1 VAL 210 HA -0.00 0.25 0.58 -0.75 4.13 4.21 2qj4A1 VAL 210 HB -0.00 0.05 -0.10 -0.04 2.12 2.02 2qj4A1 VAL 210 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 2qj4A1 VAL 210 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96