============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 3 1.000 79.721 41.774 64.007 -99.200 -91.000 TYR 29 0.840 56.018 53.587 50.092 -99.200 -91.000 TYR 36 0.840 68.851 51.930 62.324 -99.200 -91.000 HIS 59 0.900 78.434 40.380 58.578 -99.200 -91.000 PHE 72 1.000 72.738 44.182 46.173 -99.200 -91.000 TYR 73 0.840 73.129 39.573 48.687 -99.200 -91.000 TYR 80 0.840 74.849 36.708 55.723 -99.200 -91.000 PHE 81 1.000 69.649 35.816 49.288 -99.200 -91.000 TYR 82 0.840 69.312 37.195 58.004 -99.200 -91.000 PHE 84 1.000 62.672 39.089 58.554 -99.200 -91.000 PHE 100 1.000 75.028 40.889 62.279 -99.200 -91.000 HIS 112 0.900 55.548 41.935 72.289 -99.200 -91.000 HIS 130 0.900 37.935 29.097 63.493 -99.200 -91.000 TYR 142 0.840 43.784 40.555 41.102 -99.200 -91.000 TYR 150 0.840 53.644 39.079 58.271 -99.200 -91.000 TYR 171 0.840 53.015 37.319 48.214 -99.200 -91.000 HIS 192 0.900 55.447 45.175 47.343 -99.200 -91.000 PHE 200 1.000 43.988 44.914 45.086 -99.200 -91.000 PHE 204 1.000 37.463 43.153 44.230 -99.200 -91.000 TRP 210 1.040 36.706 40.774 41.200 -99.200 -91.000 TRP6 210 1.020 37.745 39.257 42.682 -99.200 -91.000 HIS 212 0.900 27.948 37.209 39.010 -99.200 -91.000 PHE 213 1.000 34.647 35.870 44.319 -99.200 -91.000 HIS 220 0.900 31.320 40.790 55.963 -99.200 -91.000 TYR 222 0.840 36.615 43.481 56.080 -99.200 -91.000 PHE 229 1.000 47.169 43.742 58.640 -99.200 -91.000 TYR 244 0.840 40.586 37.152 67.805 -99.200 -91.000 PHE 247 1.000 40.426 37.067 59.631 -99.200 -91.000 TYR 248 0.840 36.885 35.241 64.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q8pA1 GLY 32 HA2 -0.12 -0.05 0.20 -0.51 4.01 3.54 2q8pA1 GLY 32 HA3 -0.10 -0.09 0.15 -0.51 4.01 3.45 2q8pA1 GLU 33 H -0.13 0.08 0.09 -0.55 8.60 8.10 2q8pA1 GLU 33 HA -0.36 0.03 0.52 -0.75 4.29 3.73 2q8pA1 GLU 33 HB2 -0.07 -0.02 0.11 -0.04 2.09 2.06 2q8pA1 GLU 33 HB3 -0.06 0.11 -0.05 -0.04 1.99 1.95 2q8pA1 GLU 33 HG2 -0.05 0.03 0.06 -0.04 2.34 2.34 2q8pA1 GLU 33 HG3 -0.10 -0.02 0.02 -0.04 2.34 2.19 2q8pA1 PHE 34 H -0.11 0.11 0.20 -0.55 8.34 7.99 2q8pA1 PHE 34 HA 0.12 0.14 0.70 -0.75 4.62 4.83 2q8pA1 PHE 34 HB2 -0.06 0.01 0.11 -0.04 3.15 3.17 2q8pA1 PHE 34 HB3 -0.05 -0.05 -0.02 -0.04 3.06 2.90 2q8pA1 PHE 34 HD2 0.18 -0.02 -0.01 -0.04 7.28 7.40 2q8pA1 PHE 34 HE2 0.13 -0.04 -0.02 -0.04 7.38 7.41 2q8pA1 PHE 34 HZ 0.06 -0.02 0.07 -0.04 7.32 7.38 2q8pA1 ARG 35 H 0.23 0.14 0.11 -0.55 8.46 8.38 2q8pA1 ARG 35 HA 0.03 0.17 0.73 -0.75 4.34 4.53 2q8pA1 ARG 35 HB2 0.07 -0.04 0.25 -0.04 1.90 2.13 2q8pA1 ARG 35 HB3 0.03 0.10 0.05 -0.04 1.80 1.94 2q8pA1 ARG 35 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 2q8pA1 ARG 35 HG3 0.04 -0.06 -0.37 -0.04 1.67 1.25 2q8pA1 ARG 35 HD2 0.01 -0.12 -0.03 -0.04 3.22 3.03 2q8pA1 ARG 35 HD3 0.02 0.13 0.04 -0.04 3.22 3.38 2q8pA1 ILE 36 H -0.07 0.26 0.05 -0.55 8.25 7.95 2q8pA1 ILE 36 HA -0.03 0.23 0.66 -0.75 4.18 4.29 2q8pA1 ILE 36 HB -0.28 0.09 0.13 -0.04 1.89 1.80 2q8pA1 ILE 36 HG12 -0.77 -0.01 -0.10 -0.04 1.49 0.57 2q8pA1 ILE 36 HG13 -0.23 -0.15 -0.20 -0.04 1.21 0.59 2q8pA1 ILE 36 HG23 -0.31 -0.02 -0.16 -0.04 0.93 0.40 2q8pA1 ILE 36 HD13 -1.01 0.05 -0.04 -0.04 0.88 -0.15 2q8pA1 VAL 37 H -0.01 0.70 0.36 -0.55 8.24 8.74 2q8pA1 VAL 37 HA -0.10 0.26 0.66 -0.75 4.13 4.19 2q8pA1 VAL 37 HB -0.05 0.01 0.07 -0.04 2.12 2.11 2q8pA1 VAL 37 HG13 0.01 0.03 -0.22 -0.04 0.97 0.74 2q8pA1 VAL 37 HG23 0.00 -0.00 -0.23 -0.04 0.95 0.68 2q8pA1 PRO 38 HA -0.06 0.01 0.66 -0.51 4.44 4.54 2q8pA1 PRO 38 HB2 -0.13 -0.03 -0.08 -0.04 2.28 2.00 2q8pA1 PRO 38 HB3 -0.14 0.03 -0.12 -0.04 2.02 1.75 2q8pA1 PRO 38 HG2 -0.19 0.04 0.14 -0.04 2.03 1.98 2q8pA1 PRO 38 HG3 -0.25 0.05 0.00 -0.04 2.03 1.79 2q8pA1 PRO 38 HD2 -0.17 0.48 0.27 -0.04 3.68 4.22 2q8pA1 PRO 38 HD3 -0.20 0.09 -0.10 -0.04 3.65 3.40 2q8pA1 THR 39 H -0.04 0.49 0.28 -0.55 8.28 8.47 2q8pA1 THR 39 HA -0.09 0.23 0.79 -0.75 4.39 4.57 2q8pA1 THR 39 HB -0.18 0.06 0.08 -0.04 4.32 4.23 2q8pA1 THR 39 HG23 -0.09 0.01 -0.18 -0.04 1.22 0.93 2q8pA1 THR 40 H -0.10 0.06 -0.02 -0.55 8.28 7.67 2q8pA1 THR 40 HA -0.09 0.31 1.03 -0.75 4.39 4.89 2q8pA1 THR 40 HB -0.09 -0.06 0.15 -0.04 4.32 4.28 2q8pA1 THR 40 HG23 -0.05 0.05 -0.09 -0.04 1.22 1.09 2q8pA1 VAL 41 H -0.08 0.16 0.13 -0.55 8.24 7.90 2q8pA1 VAL 41 HA -0.07 0.18 0.40 -0.75 4.13 3.89 2q8pA1 VAL 41 HB -0.06 -0.07 0.10 -0.04 2.12 2.05 2q8pA1 VAL 41 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.79 2q8pA1 VAL 41 HG23 -0.10 0.02 -0.04 -0.04 0.95 0.79 2q8pA1 ALA 42 H -0.10 0.02 -0.07 -0.55 8.40 7.70 2q8pA1 ALA 42 HA -0.05 0.05 0.46 -0.75 4.34 4.05 2q8pA1 ALA 42 HB3 -0.15 -0.00 0.10 -0.04 1.41 1.31 2q8pA1 LEU 43 H -0.27 -0.05 -0.28 -0.55 8.37 7.23 2q8pA1 LEU 43 HA -0.23 0.05 0.37 -0.75 4.35 3.80 2q8pA1 LEU 43 HB2 -0.16 -0.08 0.06 -0.04 1.64 1.42 2q8pA1 LEU 43 HB3 -0.15 0.06 -0.06 -0.04 1.64 1.45 2q8pA1 LEU 43 HG -0.54 -0.09 -0.10 -0.04 1.64 0.87 2q8pA1 LEU 43 HD13 -0.04 0.02 -0.24 -0.04 0.93 0.63 2q8pA1 LEU 43 HD23 -0.21 0.02 -0.09 -0.04 0.89 0.57 2q8pA1 THR 44 H -0.10 0.36 -0.32 -0.55 8.28 7.67 2q8pA1 THR 44 HA -0.10 0.05 0.24 -0.75 4.39 3.83 2q8pA1 THR 44 HB -0.03 0.09 0.17 -0.04 4.32 4.52 2q8pA1 THR 44 HG23 -0.04 -0.01 0.08 -0.04 1.22 1.21 2q8pA1 THR 46 HA 0.04 -0.14 0.35 -0.75 4.39 3.88 2q8pA1 THR 46 HB 0.02 0.12 0.05 -0.04 4.32 4.47 2q8pA1 THR 46 HG23 0.07 -0.02 -0.14 -0.04 1.22 1.09 2q8pA1 LEU 47 H -0.01 0.67 -0.57 -0.55 8.37 7.91 2q8pA1 LEU 47 HA -0.02 0.01 0.46 -0.75 4.35 4.04 2q8pA1 LEU 47 HB2 -0.03 0.11 0.06 -0.04 1.64 1.74 2q8pA1 LEU 47 HB3 -0.06 0.03 -0.01 -0.04 1.64 1.56 2q8pA1 LEU 47 HG -0.11 0.12 -0.03 -0.04 1.64 1.59 2q8pA1 LEU 47 HD13 -0.20 -0.01 -0.14 -0.04 0.93 0.53 2q8pA1 LEU 47 HD23 -0.17 -0.02 -0.09 -0.04 0.89 0.57 2q8pA1 ASP 48 H 0.11 0.46 0.31 -0.55 8.40 8.73 2q8pA1 ASP 48 HA 0.01 0.12 0.64 -0.75 4.63 4.65 2q8pA1 ASP 48 HB2 -0.03 0.08 0.12 -0.04 2.71 2.84 2q8pA1 ASP 48 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 2q8pA1 LYS 49 H 0.01 0.16 -0.15 -0.55 8.42 7.88 2q8pA1 LYS 49 HA -0.02 0.03 0.47 -0.75 4.32 4.05 2q8pA1 LYS 49 HB2 0.01 0.18 0.13 -0.04 1.87 2.15 2q8pA1 LYS 49 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 2q8pA1 LYS 49 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.41 2q8pA1 LYS 49 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 2q8pA1 LYS 49 HD2 -0.01 0.00 0.05 -0.04 1.69 1.69 2q8pA1 LYS 49 HD3 -0.03 0.02 0.05 -0.04 1.68 1.68 2q8pA1 LYS 49 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2q8pA1 LYS 49 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2q8pA1 LEU 50 H 0.01 0.27 -0.45 -0.55 8.37 7.65 2q8pA1 LEU 50 HA 0.00 0.03 0.55 -0.75 4.35 4.18 2q8pA1 LEU 50 HB2 0.00 0.08 0.10 -0.04 1.64 1.79 2q8pA1 LEU 50 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 2q8pA1 LEU 50 HG 0.01 -0.04 -0.04 -0.04 1.64 1.52 2q8pA1 LEU 50 HD13 0.00 0.03 -0.17 -0.04 0.93 0.76 2q8pA1 LEU 50 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 2q8pA1 ASP 51 H -0.00 0.32 -0.50 -0.55 8.40 7.67 2q8pA1 ASP 51 HA -0.02 0.01 0.30 -0.75 4.63 4.17 2q8pA1 ASP 51 HB2 -0.01 -0.04 -0.20 -0.04 2.71 2.42 2q8pA1 ASP 51 HB3 0.00 0.14 0.13 -0.04 2.70 2.93 2q8pA1 LEU 52 H 0.03 0.51 0.05 -0.55 8.37 8.42 2q8pA1 LEU 52 HA 0.01 0.23 0.92 -0.75 4.35 4.76 2q8pA1 LEU 52 HB2 -0.04 -0.05 0.04 -0.04 1.64 1.55 2q8pA1 LEU 52 HB3 -0.12 0.09 -0.08 -0.04 1.64 1.49 2q8pA1 LEU 52 HG -0.00 0.10 -0.34 -0.04 1.64 1.36 2q8pA1 LEU 52 HD13 -0.08 -0.05 -0.10 -0.04 0.93 0.67 2q8pA1 LEU 52 HD23 -0.03 0.05 0.04 -0.04 0.89 0.90 2q8pA1 PRO 53 HA 0.18 0.06 0.71 -0.51 4.44 4.88 2q8pA1 PRO 53 HB2 0.02 0.05 -0.01 -0.04 2.28 2.29 2q8pA1 PRO 53 HB3 0.05 0.01 0.12 -0.04 2.02 2.15 2q8pA1 PRO 53 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 2q8pA1 PRO 53 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 2q8pA1 PRO 53 HD2 0.01 0.09 0.26 -0.04 3.68 4.00 2q8pA1 PRO 53 HD3 0.03 0.26 0.28 -0.04 3.65 4.18 2q8pA1 ILE 54 H -0.01 0.18 0.21 -0.55 8.25 8.08 2q8pA1 ILE 54 HA -0.15 0.11 0.89 -0.75 4.18 4.28 2q8pA1 ILE 54 HB -0.27 0.14 0.19 -0.04 1.89 1.90 2q8pA1 ILE 54 HG12 -0.79 -0.09 0.03 -0.04 1.49 0.60 2q8pA1 ILE 54 HG13 -0.33 0.02 -0.27 -0.04 1.21 0.59 2q8pA1 ILE 54 HG23 -0.33 -0.01 -0.22 -0.04 0.93 0.32 2q8pA1 ILE 54 HD13 -0.87 0.04 -0.01 -0.04 0.88 0.00 2q8pA1 VAL 55 H -0.10 0.72 0.35 -0.55 8.24 8.66 2q8pA1 VAL 55 HA -0.04 0.19 1.08 -0.75 4.13 4.61 2q8pA1 VAL 55 HB -0.02 0.01 0.14 -0.04 2.12 2.21 2q8pA1 VAL 55 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 2q8pA1 VAL 55 HG23 -0.01 0.04 -0.26 -0.04 0.95 0.68 2q8pA1 GLY 56 H -0.11 0.25 0.26 -0.55 8.43 8.29 2q8pA1 GLY 56 HA2 -0.06 0.31 0.56 -0.51 4.01 4.32 2q8pA1 GLY 56 HA3 -0.05 -0.03 0.27 -0.51 4.01 3.69 2q8pA1 LYS 57 H -0.06 0.50 0.27 -0.55 8.42 8.58 2q8pA1 LYS 57 HA -0.13 0.20 0.75 -0.75 4.32 4.38 2q8pA1 LYS 57 HB2 -0.10 -0.06 0.04 -0.04 1.87 1.70 2q8pA1 LYS 57 HB3 -0.15 -0.01 -0.26 -0.04 1.79 1.33 2q8pA1 LYS 57 HG2 -0.05 0.06 -0.37 -0.04 1.46 1.07 2q8pA1 LYS 57 HG3 -0.04 0.10 -0.27 -0.04 1.46 1.21 2q8pA1 LYS 57 HD2 0.02 -0.13 -0.13 -0.04 1.69 1.41 2q8pA1 LYS 57 HD3 -0.00 0.08 -0.17 -0.04 1.68 1.55 2q8pA1 LYS 57 HE2 -0.01 -0.11 -0.16 -0.04 2.99 2.67 2q8pA1 LYS 57 HE3 0.00 -0.12 -0.09 -0.04 2.99 2.74 2q8pA1 PRO 58 HA -0.08 0.16 0.57 -0.51 4.44 4.58 2q8pA1 PRO 58 HB2 -0.09 -0.04 -0.26 -0.04 2.28 1.85 2q8pA1 PRO 58 HB3 -0.09 0.26 -0.15 -0.04 2.02 1.99 2q8pA1 PRO 58 HG2 -0.08 -0.04 -0.23 -0.04 2.03 1.64 2q8pA1 PRO 58 HG3 -0.09 -0.18 -0.74 -0.04 2.03 0.98 2q8pA1 PRO 58 HD2 -0.10 0.06 0.08 -0.04 3.68 3.67 2q8pA1 PRO 58 HD3 -0.10 0.38 -0.10 -0.04 3.65 3.78 2q8pA1 THR 59 H -0.07 0.64 0.07 -0.55 8.28 8.38 2q8pA1 THR 59 HA -0.04 0.15 0.69 -0.75 4.39 4.44 2q8pA1 THR 59 HB -0.05 -0.06 -0.16 -0.04 4.32 4.02 2q8pA1 THR 59 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.05 2q8pA1 SER 60 H -0.05 0.37 0.14 -0.55 8.46 8.37 2q8pA1 SER 60 HA -0.21 0.09 0.83 -0.75 4.49 4.45 2q8pA1 SER 60 HB2 -0.15 0.04 -0.36 -0.04 3.95 3.44 2q8pA1 SER 60 HB3 -0.10 0.18 -0.13 -0.04 3.93 3.84 2q8pA1 TYR 61 H -0.50 0.13 0.13 -0.55 8.29 7.49 2q8pA1 TYR 61 HA -0.01 0.21 0.79 -0.75 4.56 4.79 2q8pA1 TYR 61 HB2 -0.01 0.01 0.13 -0.04 3.06 3.15 2q8pA1 TYR 61 HB3 -0.02 0.02 0.10 -0.04 2.98 3.04 2q8pA1 TYR 61 HD2 -0.02 0.03 -0.18 -0.04 7.15 6.94 2q8pA1 TYR 61 HE2 -0.03 0.12 -0.02 -0.04 6.85 6.88 2q8pA1 LYS 62 H -0.21 -0.05 -0.24 -0.55 8.42 7.37 2q8pA1 LYS 62 HA 0.11 0.08 0.45 -0.75 4.32 4.21 2q8pA1 LYS 62 HB2 -0.08 0.01 -0.08 -0.04 1.87 1.68 2q8pA1 LYS 62 HB3 0.00 0.06 0.01 -0.04 1.79 1.83 2q8pA1 LYS 62 HG2 0.09 0.03 -0.08 -0.04 1.46 1.47 2q8pA1 LYS 62 HG3 -0.39 -0.11 -0.03 -0.04 1.46 0.89 2q8pA1 LYS 62 HD2 -0.11 -0.04 -0.03 -0.04 1.69 1.47 2q8pA1 LYS 62 HD3 -0.01 0.05 -0.06 -0.04 1.68 1.62 2q8pA1 LYS 62 HE2 0.10 0.03 -0.12 -0.04 2.99 2.96 2q8pA1 LYS 62 HE3 -0.14 -0.03 -0.03 -0.04 2.99 2.75 2q8pA1 THR 63 H 0.04 0.05 0.10 -0.55 8.28 7.92 2q8pA1 THR 63 HA 0.02 0.09 0.49 -0.75 4.39 4.23 2q8pA1 THR 63 HB 0.02 -0.06 0.09 -0.04 4.32 4.33 2q8pA1 THR 63 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 2q8pA1 LEU 64 H 0.01 0.17 0.13 -0.55 8.37 8.15 2q8pA1 LEU 64 HA 0.03 0.15 0.76 -0.75 4.35 4.54 2q8pA1 LEU 64 HB2 0.04 0.02 -0.01 -0.04 1.64 1.65 2q8pA1 LEU 64 HB3 0.09 0.04 0.05 -0.04 1.64 1.78 2q8pA1 LEU 64 HG -0.00 0.09 -0.20 -0.04 1.64 1.49 2q8pA1 LEU 64 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 2q8pA1 LEU 64 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 2q8pA1 PRO 65 HA -0.05 0.03 0.48 -0.51 4.44 4.39 2q8pA1 PRO 65 HB2 -0.35 0.00 0.02 -0.04 2.28 1.91 2q8pA1 PRO 65 HB3 -0.18 0.02 0.06 -0.04 2.02 1.88 2q8pA1 PRO 65 HG2 0.06 0.13 0.05 -0.04 2.03 2.23 2q8pA1 PRO 65 HG3 -0.01 0.03 0.02 -0.04 2.03 2.02 2q8pA1 PRO 65 HD2 0.18 0.14 0.18 -0.04 3.68 4.14 2q8pA1 PRO 65 HD3 0.05 0.16 0.13 -0.04 3.65 3.95 2q8pA1 ASN 66 H -0.08 0.14 0.17 -0.55 8.53 8.22 2q8pA1 ASN 66 HA -0.03 0.13 0.25 -0.75 4.76 4.35 2q8pA1 ASN 66 HB2 -0.04 0.01 0.15 -0.04 2.88 2.96 2q8pA1 ASN 66 HB3 -0.07 0.00 0.07 -0.04 2.79 2.76 2q8pA1 ASN 66 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 2q8pA1 ASN 66 HD22 -0.04 -0.00 -0.05 -0.04 7.74 7.61 2q8pA1 ARG 67 H -0.24 0.05 -0.33 -0.55 8.46 7.39 2q8pA1 ARG 67 HA -0.10 0.08 0.29 -0.75 4.34 3.85 2q8pA1 ARG 67 HB2 -0.17 0.05 0.08 -0.04 1.90 1.81 2q8pA1 ARG 67 HB3 -0.22 -0.05 0.05 -0.04 1.80 1.54 2q8pA1 ARG 67 HG2 -0.83 -0.11 -0.09 -0.04 1.67 0.60 2q8pA1 ARG 67 HG3 -0.99 0.09 -0.39 -0.04 1.67 0.35 2q8pA1 ARG 67 HD2 -0.25 -0.04 -0.03 -0.04 3.22 2.86 2q8pA1 ARG 67 HD3 -0.50 0.05 -0.05 -0.04 3.22 2.68 2q8pA1 TYR 68 H -0.15 0.40 -0.44 -0.55 8.29 7.56 2q8pA1 TYR 68 HA -0.02 0.19 0.82 -0.75 4.56 4.78 2q8pA1 TYR 68 HB2 -0.03 0.10 -0.03 -0.04 3.06 3.06 2q8pA1 TYR 68 HB3 -0.03 0.03 0.07 -0.04 2.98 3.01 2q8pA1 TYR 68 HD2 -0.03 0.03 -0.05 -0.04 7.15 7.05 2q8pA1 TYR 68 HE2 -0.05 0.11 0.06 -0.04 6.85 6.94 2q8pA1 LYS 69 H 0.02 0.41 -0.34 -0.55 8.42 7.95 2q8pA1 LYS 69 HA 0.03 0.03 0.26 -0.75 4.32 3.88 2q8pA1 LYS 69 HB2 0.01 -0.05 0.03 -0.04 1.87 1.82 2q8pA1 LYS 69 HB3 0.00 0.01 0.14 -0.04 1.79 1.90 2q8pA1 LYS 69 HG2 0.00 0.10 0.07 -0.04 1.46 1.59 2q8pA1 LYS 69 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.32 2q8pA1 LYS 69 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 2q8pA1 LYS 69 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2q8pA1 LYS 69 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 2q8pA1 LYS 69 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2q8pA1 ASP 70 H 0.04 0.05 -0.46 -0.55 8.40 7.49 2q8pA1 ASP 70 HA 0.02 0.17 0.60 -0.75 4.63 4.67 2q8pA1 ASP 70 HB2 0.02 0.01 -0.00 -0.04 2.71 2.70 2q8pA1 ASP 70 HB3 0.01 0.00 0.06 -0.04 2.70 2.74 2q8pA1 VAL 71 H 0.05 0.29 -0.25 -0.55 8.24 7.79 2q8pA1 VAL 71 HA 0.00 0.12 0.55 -0.75 4.13 4.05 2q8pA1 VAL 71 HB -0.03 0.09 -0.14 -0.04 2.12 2.00 2q8pA1 VAL 71 HG13 0.06 -0.03 0.00 -0.04 0.97 0.96 2q8pA1 VAL 71 HG23 -0.09 0.04 -0.38 -0.04 0.95 0.47 2q8pA1 PRO 72 HA -0.01 0.03 0.48 -0.51 4.44 4.42 2q8pA1 PRO 72 HB2 -0.01 0.06 0.00 -0.04 2.28 2.29 2q8pA1 PRO 72 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 2q8pA1 PRO 72 HG2 -0.02 0.08 0.18 -0.04 2.03 2.23 2q8pA1 PRO 72 HG3 -0.01 -0.00 0.13 -0.04 2.03 2.10 2q8pA1 PRO 72 HD2 -0.02 0.25 0.12 -0.04 3.68 3.99 2q8pA1 PRO 72 HD3 -0.01 0.10 0.24 -0.04 3.65 3.94 2q8pA1 GLU 73 H -0.01 0.06 0.16 -0.55 8.60 8.26 2q8pA1 GLU 73 HA -0.04 0.35 0.68 -0.75 4.29 4.52 2q8pA1 GLU 73 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.08 2q8pA1 GLU 73 HB3 -0.03 -0.17 -0.05 -0.04 1.99 1.70 2q8pA1 GLU 73 HG2 -0.03 0.18 -0.11 -0.04 2.34 2.34 2q8pA1 GLU 73 HG3 -0.01 0.08 -0.01 -0.04 2.34 2.35 2q8pA1 ILE 74 H -0.04 0.57 0.26 -0.55 8.25 8.48 2q8pA1 ILE 74 HA -0.01 0.20 0.94 -0.75 4.18 4.55 2q8pA1 ILE 74 HB -0.00 -0.08 0.07 -0.04 1.89 1.83 2q8pA1 ILE 74 HG12 -0.03 0.00 -0.23 -0.04 1.49 1.19 2q8pA1 ILE 74 HG13 -0.05 0.25 -0.15 -0.04 1.21 1.23 2q8pA1 ILE 74 HG23 -0.01 0.02 -0.30 -0.04 0.93 0.60 2q8pA1 ILE 74 HD13 -0.08 0.01 -0.28 -0.04 0.88 0.50 2q8pA1 GLY 75 H -0.04 0.04 -0.00 -0.55 8.43 7.88 2q8pA1 GLY 75 HA2 -0.03 -0.00 0.33 -0.51 4.01 3.79 2q8pA1 GLY 75 HA3 -0.04 0.19 0.88 -0.51 4.01 4.53 2q8pA1 GLN 76 H -0.05 0.15 0.08 -0.55 8.47 8.11 2q8pA1 GLN 76 HA -0.08 0.20 0.47 -0.75 4.36 4.20 2q8pA1 GLN 76 HB2 -0.06 -0.01 0.16 -0.04 2.15 2.19 2q8pA1 GLN 76 HB3 -0.04 -0.07 0.14 -0.04 2.02 2.01 2q8pA1 GLN 76 HG2 -0.03 -0.04 0.08 -0.04 2.40 2.37 2q8pA1 GLN 76 HG3 -0.05 0.15 0.03 -0.04 2.39 2.47 2q8pA1 GLN 76 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 2q8pA1 GLN 76 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 2q8pA1 PRO 77 HA -0.11 0.35 0.31 -0.51 4.44 4.47 2q8pA1 PRO 77 HB2 -0.03 -0.04 0.16 -0.04 2.28 2.32 2q8pA1 PRO 77 HB3 -0.06 -0.09 0.22 -0.04 2.02 2.05 2q8pA1 PRO 77 HG2 -0.08 -0.12 0.15 -0.04 2.03 1.93 2q8pA1 PRO 77 HG3 -0.09 0.07 0.17 -0.04 2.03 2.14 2q8pA1 PRO 77 HD2 -0.09 0.03 0.25 -0.04 3.68 3.83 2q8pA1 PRO 77 HD3 -0.10 0.22 0.24 -0.04 3.65 3.97 2q8pA1 GLU 79 HA -0.12 -0.03 0.38 -0.75 4.29 3.76 2q8pA1 GLU 79 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 2q8pA1 GLU 79 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.03 2q8pA1 GLU 79 HG2 -0.03 -0.04 0.10 -0.04 2.34 2.33 2q8pA1 GLU 79 HG3 -0.03 -0.07 0.15 -0.04 2.34 2.35 2q8pA1 PRO 80 HA -0.12 -0.03 0.27 -0.51 4.44 4.04 2q8pA1 PRO 80 HB2 -0.48 -0.08 -0.19 -0.04 2.28 1.49 2q8pA1 PRO 80 HB3 -0.19 0.03 -0.13 -0.04 2.02 1.69 2q8pA1 PRO 80 HG2 -0.83 -0.07 -0.05 -0.04 2.03 1.03 2q8pA1 PRO 80 HG3 -0.32 0.09 -0.18 -0.04 2.03 1.58 2q8pA1 PRO 80 HD2 -0.91 -0.08 0.14 -0.04 3.68 2.79 2q8pA1 PRO 80 HD3 -0.35 0.39 -0.09 -0.04 3.65 3.56 2q8pA1 ASN 81 H -0.01 0.91 0.39 -0.55 8.53 9.28 2q8pA1 ASN 81 HA 0.06 0.05 0.68 -0.75 4.76 4.80 2q8pA1 ASN 81 HB2 0.01 0.05 0.11 -0.04 2.88 3.01 2q8pA1 ASN 81 HB3 0.02 -0.00 0.19 -0.04 2.79 2.96 2q8pA1 ASN 81 HD21 0.02 -0.01 0.04 -0.04 7.03 7.03 2q8pA1 ASN 81 HD22 0.02 0.09 0.05 -0.04 7.74 7.86 2q8pA1 VAL 82 H 0.13 0.25 0.19 -0.55 8.24 8.26 2q8pA1 VAL 82 HA 0.09 0.12 0.29 -0.75 4.13 3.88 2q8pA1 VAL 82 HB 0.04 -0.08 0.13 -0.04 2.12 2.18 2q8pA1 VAL 82 HG13 -0.06 0.02 -0.22 -0.04 0.97 0.67 2q8pA1 VAL 82 HG23 -0.04 0.04 0.01 -0.04 0.95 0.92 2q8pA1 GLU 83 H 0.03 0.04 -0.18 -0.55 8.60 7.94 2q8pA1 GLU 83 HA -0.00 0.14 0.35 -0.75 4.29 4.03 2q8pA1 GLU 83 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 2q8pA1 GLU 83 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 2q8pA1 GLU 83 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 2q8pA1 GLU 83 HG3 -0.00 0.02 0.01 -0.04 2.34 2.34 2q8pA1 ALA 84 H 0.02 0.03 -0.18 -0.55 8.40 7.72 2q8pA1 ALA 84 HA 0.01 0.05 0.43 -0.75 4.34 4.07 2q8pA1 ALA 84 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 2q8pA1 VAL 85 H 0.04 0.45 -0.24 -0.55 8.24 7.95 2q8pA1 VAL 85 HA 0.02 0.07 0.42 -0.75 4.13 3.89 2q8pA1 VAL 85 HB 0.08 0.06 0.03 -0.04 2.12 2.24 2q8pA1 VAL 85 HG13 0.06 -0.00 -0.21 -0.04 0.97 0.79 2q8pA1 VAL 85 HG23 0.14 0.02 -0.11 -0.04 0.95 0.96 2q8pA1 LYS 86 H -0.00 0.43 -0.10 -0.55 8.42 8.20 2q8pA1 LYS 86 HA -0.01 0.08 0.39 -0.75 4.32 4.03 2q8pA1 LYS 86 HB2 -0.02 0.04 0.17 -0.04 1.87 2.02 2q8pA1 LYS 86 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.71 2q8pA1 LYS 86 HG2 -0.05 0.01 0.07 -0.04 1.46 1.45 2q8pA1 LYS 86 HG3 -0.06 0.10 0.09 -0.04 1.46 1.56 2q8pA1 LYS 86 HD2 -0.03 -0.09 0.04 -0.04 1.69 1.57 2q8pA1 LYS 86 HD3 -0.04 0.15 0.08 -0.04 1.68 1.82 2q8pA1 LYS 86 HE2 -0.07 0.10 0.03 -0.04 2.99 3.01 2q8pA1 LYS 86 HE3 -0.03 -0.13 -0.03 -0.04 2.99 2.75 2q8pA1 LYS 87 H 0.00 0.27 -0.45 -0.55 8.42 7.69 2q8pA1 LYS 87 HA -0.00 -0.02 0.29 -0.75 4.32 3.83 2q8pA1 LYS 87 HB2 0.00 0.08 0.14 -0.04 1.87 2.06 2q8pA1 LYS 87 HB3 0.00 0.13 0.00 -0.04 1.79 1.88 2q8pA1 LYS 87 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.38 2q8pA1 LYS 87 HG3 -0.00 -0.01 0.09 -0.04 1.46 1.49 2q8pA1 LYS 87 HD2 -0.00 -0.07 0.00 -0.04 1.69 1.59 2q8pA1 LYS 87 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2q8pA1 LYS 87 HE2 0.00 0.11 -0.11 -0.04 2.99 2.95 2q8pA1 LYS 87 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2q8pA1 LEU 88 H 0.00 0.38 -0.46 -0.55 8.37 7.74 2q8pA1 LEU 88 HA -0.00 0.04 0.48 -0.75 4.35 4.12 2q8pA1 LEU 88 HB2 0.00 0.11 -0.05 -0.04 1.64 1.66 2q8pA1 LEU 88 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 2q8pA1 LEU 88 HG -0.00 0.07 0.01 -0.04 1.64 1.68 2q8pA1 LEU 88 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2q8pA1 LEU 88 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 2q8pA1 LYS 89 H 0.00 0.39 -0.52 -0.55 8.42 7.74 2q8pA1 LYS 89 HA 0.00 0.08 0.31 -0.75 4.32 3.96 2q8pA1 LYS 89 HB2 0.00 -0.03 -0.21 -0.04 1.87 1.60 2q8pA1 LYS 89 HB3 0.01 -0.05 0.16 -0.04 1.79 1.87 2q8pA1 LYS 89 HG2 0.00 -0.10 0.02 -0.04 1.46 1.34 2q8pA1 LYS 89 HG3 0.00 0.07 0.06 -0.04 1.46 1.55 2q8pA1 LYS 89 HD2 0.00 0.17 -0.05 -0.04 1.69 1.77 2q8pA1 LYS 89 HD3 0.00 -0.10 -0.02 -0.04 1.68 1.53 2q8pA1 LYS 89 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 2q8pA1 LYS 89 HE3 -0.00 0.09 0.01 -0.04 2.99 3.05 2q8pA1 PRO 90 HA 0.04 0.11 0.46 -0.51 4.44 4.54 2q8pA1 PRO 90 HB2 0.05 -0.08 -0.21 -0.04 2.28 2.00 2q8pA1 PRO 90 HB3 0.03 -0.01 -0.15 -0.04 2.02 1.84 2q8pA1 PRO 90 HG2 0.02 -0.00 -0.19 -0.04 2.03 1.82 2q8pA1 PRO 90 HG3 0.02 -0.00 -0.18 -0.04 2.03 1.83 2q8pA1 PRO 90 HD2 0.01 0.05 0.05 -0.04 3.68 3.75 2q8pA1 PRO 90 HD3 0.01 0.27 -0.08 -0.04 3.65 3.80 2q8pA1 THR 91 H 0.12 0.46 0.37 -0.55 8.28 8.68 2q8pA1 THR 91 HA 0.03 0.20 0.82 -0.75 4.39 4.68 2q8pA1 THR 91 HB 0.19 0.02 0.09 -0.04 4.32 4.57 2q8pA1 THR 91 HG23 0.11 0.10 0.05 -0.04 1.22 1.43 2q8pA1 HIS 92 H 0.17 0.32 0.12 -0.55 8.41 8.48 2q8pA1 HIS 92 HA 0.12 0.22 0.76 -0.75 4.63 4.97 2q8pA1 HIS 92 HB2 0.02 -0.10 -0.02 -0.04 3.26 3.13 2q8pA1 HIS 92 HB3 -0.04 -0.03 -0.15 -0.04 3.20 2.94 2q8pA1 HIS 92 HD2 -0.28 -0.04 -0.08 -0.04 6.97 6.52 2q8pA1 HIS 92 HE1 0.43 0.05 -0.10 -0.04 7.75 8.09 2q8pA1 VAL 93 H 0.23 0.34 0.07 -0.55 8.24 8.34 2q8pA1 VAL 93 HA 0.11 0.24 0.98 -0.75 4.13 4.70 2q8pA1 VAL 93 HB 0.24 0.04 0.05 -0.04 2.12 2.41 2q8pA1 VAL 93 HG13 0.19 -0.01 -0.18 -0.04 0.97 0.93 2q8pA1 VAL 93 HG23 0.08 0.00 -0.22 -0.04 0.95 0.77 2q8pA1 LEU 94 H 0.10 0.65 0.28 -0.55 8.37 8.85 2q8pA1 LEU 94 HA 0.25 0.14 0.75 -0.75 4.35 4.74 2q8pA1 LEU 94 HB2 0.05 -0.14 0.07 -0.04 1.64 1.58 2q8pA1 LEU 94 HB3 0.31 -0.01 -0.02 -0.04 1.64 1.88 2q8pA1 LEU 94 HG 0.02 0.08 -0.26 -0.04 1.64 1.44 2q8pA1 LEU 94 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 2q8pA1 LEU 94 HD23 0.05 0.01 -0.34 -0.04 0.89 0.56 2q8pA1 SER 95 H 0.12 0.55 0.34 -0.55 8.46 8.92 2q8pA1 SER 95 HA 0.10 0.06 0.84 -0.75 4.49 4.73 2q8pA1 SER 95 HB2 0.29 0.06 -0.12 -0.04 3.95 4.15 2q8pA1 SER 95 HB3 0.14 0.11 0.09 -0.04 3.93 4.23 2q8pA1 VAL 96 H 0.23 0.24 0.16 -0.55 8.24 8.33 2q8pA1 VAL 96 HA 0.26 0.22 1.06 -0.75 4.13 4.92 2q8pA1 VAL 96 HB 0.16 -0.09 0.10 -0.04 2.12 2.25 2q8pA1 VAL 96 HG13 -0.21 0.02 -0.17 -0.04 0.97 0.57 2q8pA1 VAL 96 HG23 0.07 -0.03 -0.03 -0.04 0.95 0.93 2q8pA1 SER 97 H 0.26 0.69 -0.09 -0.55 8.46 8.77 2q8pA1 SER 97 HA 0.12 0.12 0.33 -0.75 4.49 4.31 2q8pA1 SER 97 HB2 0.08 0.06 0.03 -0.04 3.95 4.08 2q8pA1 SER 97 HB3 0.14 0.14 -0.08 -0.04 3.93 4.09 2q8pA1 THR 98 H 0.14 0.04 -0.31 -0.55 8.28 7.60 2q8pA1 THR 98 HA 0.09 0.05 0.25 -0.75 4.39 4.03 2q8pA1 THR 98 HB 0.11 0.03 -0.04 -0.04 4.32 4.38 2q8pA1 THR 98 HG23 0.17 0.03 0.03 -0.04 1.22 1.42 2q8pA1 ILE 99 H 0.11 0.29 -0.32 -0.55 8.25 7.78 2q8pA1 ILE 99 HA 0.04 0.17 0.89 -0.75 4.18 4.53 2q8pA1 ILE 99 HB 0.07 0.03 0.17 -0.04 1.89 2.12 2q8pA1 ILE 99 HG12 0.09 -0.16 -0.04 -0.04 1.49 1.34 2q8pA1 ILE 99 HG13 0.15 0.11 -0.05 -0.04 1.21 1.38 2q8pA1 ILE 99 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.80 2q8pA1 ILE 99 HD13 0.05 0.02 -0.01 -0.04 0.88 0.90 2q8pA1 LYS 100 H -0.05 0.42 -0.14 -0.55 8.42 8.10 2q8pA1 LYS 100 HA -0.60 0.07 0.30 -0.75 4.32 3.33 2q8pA1 LYS 100 HB2 -0.42 -0.05 0.08 -0.04 1.87 1.44 2q8pA1 LYS 100 HB3 -0.27 -0.01 0.16 -0.04 1.79 1.63 2q8pA1 LYS 100 HG2 -0.54 0.03 -0.23 -0.04 1.46 0.67 2q8pA1 LYS 100 HG3 -2.05 0.01 -0.05 -0.04 1.46 -0.67 2q8pA1 LYS 100 HD2 -0.33 -0.03 -0.04 -0.04 1.69 1.26 2q8pA1 LYS 100 HD3 -0.23 -0.02 0.01 -0.04 1.68 1.40 2q8pA1 LYS 100 HE2 -0.21 0.01 -0.05 -0.04 2.99 2.69 2q8pA1 LYS 100 HE3 -0.22 0.02 -0.05 -0.04 2.99 2.70 2q8pA1 ASP 101 H -0.11 0.04 -0.12 -0.55 8.40 7.67 2q8pA1 ASP 101 HA -0.10 0.08 0.35 -0.75 4.63 4.20 2q8pA1 ASP 101 HB2 -0.02 -0.05 0.04 -0.04 2.71 2.64 2q8pA1 ASP 101 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.63 2q8pA1 GLU 102 H 0.00 0.01 -0.34 -0.55 8.60 7.73 2q8pA1 GLU 102 HA 0.04 0.10 0.34 -0.75 4.29 4.01 2q8pA1 GLU 102 HB2 0.04 0.04 0.12 -0.04 2.09 2.24 2q8pA1 GLU 102 HB3 0.03 -0.04 0.04 -0.04 1.99 1.99 2q8pA1 GLU 102 HG2 0.04 0.13 0.10 -0.04 2.34 2.57 2q8pA1 GLU 102 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 2q8pA1 GLN 104 HA 0.30 -0.10 0.29 -0.75 4.36 4.09 2q8pA1 GLN 104 HB2 0.06 0.10 0.07 -0.04 2.15 2.34 2q8pA1 GLN 104 HB3 0.08 -0.09 -0.02 -0.04 2.02 1.95 2q8pA1 GLN 104 HG2 -0.06 0.20 0.14 -0.04 2.40 2.64 2q8pA1 GLN 104 HG3 -0.02 -0.07 0.03 -0.04 2.39 2.29 2q8pA1 GLN 104 HE21 -0.11 -0.05 -0.03 -0.04 6.97 6.74 2q8pA1 GLN 104 HE22 -0.30 -0.03 -0.10 -0.04 7.69 7.21 2q8pA1 PRO 105 HA 0.08 0.03 0.56 -0.51 4.44 4.60 2q8pA1 PRO 105 HB2 0.08 0.02 0.04 -0.04 2.28 2.37 2q8pA1 PRO 105 HB3 0.06 -0.01 0.14 -0.04 2.02 2.16 2q8pA1 PRO 105 HG2 0.11 0.09 0.27 -0.04 2.03 2.45 2q8pA1 PRO 105 HG3 0.07 -0.01 0.10 -0.04 2.03 2.15 2q8pA1 PRO 105 HD2 0.11 0.39 -0.93 -0.04 3.68 3.21 2q8pA1 PRO 105 HD3 0.07 0.04 0.05 -0.04 3.65 3.76 2q8pA1 PHE 106 H 0.25 0.29 -0.03 -0.55 8.34 8.30 2q8pA1 PHE 106 HA -0.02 0.04 0.41 -0.75 4.62 4.30 2q8pA1 PHE 106 HB2 -0.02 0.07 0.08 -0.04 3.15 3.24 2q8pA1 PHE 106 HB3 -0.01 -0.01 0.03 -0.04 3.06 3.02 2q8pA1 PHE 106 HD2 -0.46 -0.03 -0.10 -0.04 7.28 6.66 2q8pA1 PHE 106 HE2 -0.36 -0.02 -0.31 -0.04 7.38 6.65 2q8pA1 PHE 106 HZ -0.16 0.01 -0.20 -0.04 7.32 6.93 2q8pA1 TYR 107 H 0.34 0.16 -0.16 -0.55 8.29 8.07 2q8pA1 TYR 107 HA -0.26 0.07 0.37 -0.75 4.56 3.98 2q8pA1 TYR 107 HB2 0.17 0.07 0.06 -0.04 3.06 3.32 2q8pA1 TYR 107 HB3 0.04 0.00 -0.10 -0.04 2.98 2.89 2q8pA1 TYR 107 HD2 0.22 0.08 -0.09 -0.04 7.15 7.31 2q8pA1 TYR 107 HE2 0.10 0.11 0.01 -0.04 6.85 7.02 2q8pA1 LYS 108 H 0.12 0.60 -0.24 -0.55 8.42 8.34 2q8pA1 LYS 108 HA 0.04 -0.01 0.47 -0.75 4.32 4.07 2q8pA1 LYS 108 HB2 0.05 0.13 0.25 -0.04 1.87 2.25 2q8pA1 LYS 108 HB3 0.02 -0.05 -0.02 -0.04 1.79 1.70 2q8pA1 LYS 108 HG2 0.05 -0.04 0.04 -0.04 1.46 1.46 2q8pA1 LYS 108 HG3 0.07 0.08 -0.05 -0.04 1.46 1.52 2q8pA1 LYS 108 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 2q8pA1 LYS 108 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 2q8pA1 LYS 108 HE2 0.01 0.04 0.00 -0.04 2.99 3.01 2q8pA1 LYS 108 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 2q8pA1 GLN 109 H -0.06 0.57 -0.07 -0.55 8.47 8.37 2q8pA1 GLN 109 HA -0.05 -0.01 0.32 -0.75 4.36 3.87 2q8pA1 GLN 109 HB2 -0.11 0.13 0.18 -0.04 2.15 2.31 2q8pA1 GLN 109 HB3 -0.06 -0.09 0.01 -0.04 2.02 1.84 2q8pA1 GLN 109 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.31 2q8pA1 GLN 109 HG3 -0.00 0.06 0.08 -0.04 2.39 2.48 2q8pA1 GLN 109 HE21 0.03 -0.04 0.00 -0.04 6.97 6.91 2q8pA1 GLN 109 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 2q8pA1 LEU 110 H -0.34 0.57 -0.07 -0.55 8.37 7.98 2q8pA1 LEU 110 HA -0.21 0.00 0.52 -0.75 4.35 3.90 2q8pA1 LEU 110 HB2 -0.89 0.00 0.01 -0.04 1.64 0.72 2q8pA1 LEU 110 HB3 -0.29 0.07 0.00 -0.04 1.64 1.37 2q8pA1 LEU 110 HG -0.14 0.06 -0.11 -0.04 1.64 1.41 2q8pA1 LEU 110 HD13 -0.22 -0.02 -0.03 -0.04 0.93 0.62 2q8pA1 LEU 110 HD23 -0.36 -0.01 -0.14 -0.04 0.89 0.33 2q8pA1 ASN 111 H -0.07 0.33 -0.58 -0.55 8.53 7.66 2q8pA1 ASN 111 HA -0.01 0.03 0.22 -0.75 4.76 4.24 2q8pA1 ASN 111 HB2 -0.03 0.04 -0.15 -0.04 2.88 2.70 2q8pA1 ASN 111 HB3 -0.03 0.13 0.18 -0.04 2.79 3.03 2q8pA1 ASN 111 HD21 -0.01 -0.10 0.03 -0.04 7.03 6.92 2q8pA1 ASN 111 HD22 -0.01 0.02 0.04 -0.04 7.74 7.74 2q8pA1 LYS 113 HA -0.10 -0.14 0.23 -0.75 4.32 3.56 2q8pA1 LYS 113 HB2 -0.06 -0.00 0.07 -0.04 1.87 1.84 2q8pA1 LYS 113 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 2q8pA1 LYS 113 HG2 -0.64 0.10 -0.32 -0.04 1.46 0.56 2q8pA1 LYS 113 HG3 -0.25 -0.06 -0.01 -0.04 1.46 1.10 2q8pA1 LYS 113 HD2 -0.09 0.01 -0.01 -0.04 1.69 1.55 2q8pA1 LYS 113 HD3 -0.23 -0.00 -0.07 -0.04 1.68 1.34 2q8pA1 LYS 113 HE2 -0.56 0.00 -0.05 -0.04 2.99 2.34 2q8pA1 LYS 113 HE3 -0.21 -0.03 -0.02 -0.04 2.99 2.69 2q8pA1 GLY 114 H -0.27 0.05 0.07 -0.55 8.43 7.72 2q8pA1 GLY 114 HA2 -1.93 0.10 0.62 -0.51 4.01 2.28 2q8pA1 GLY 114 HA3 -0.72 -0.03 0.29 -0.51 4.01 3.04 2q8pA1 TYR 115 H -0.82 0.30 0.22 -0.55 8.29 7.43 2q8pA1 TYR 115 HA -0.46 0.15 0.84 -0.75 4.56 4.34 2q8pA1 TYR 115 HB2 -0.09 0.11 0.21 -0.04 3.06 3.25 2q8pA1 TYR 115 HB3 -0.32 -0.10 -0.00 -0.04 2.98 2.52 2q8pA1 TYR 115 HD2 -0.16 0.08 -0.07 -0.04 7.15 6.95 2q8pA1 TYR 115 HE2 0.01 0.04 -0.06 -0.04 6.85 6.80 2q8pA1 PHE 116 H -0.22 0.23 -0.12 -0.55 8.34 7.68 2q8pA1 PHE 116 HA 0.05 0.15 0.37 -0.75 4.62 4.44 2q8pA1 PHE 116 HB2 -0.06 0.02 0.01 -0.04 3.15 3.08 2q8pA1 PHE 116 HB3 0.02 -0.07 -0.36 -0.04 3.06 2.60 2q8pA1 PHE 116 HD2 -0.03 0.01 -0.25 -0.04 7.28 6.97 2q8pA1 PHE 116 HE2 0.02 0.05 -0.08 -0.04 7.38 7.32 2q8pA1 PHE 116 HZ -0.03 0.05 -0.01 -0.04 7.32 7.29 2q8pA1 TYR 117 H 0.25 0.60 0.10 -0.55 8.29 8.68 2q8pA1 TYR 117 HA 0.19 0.07 0.41 -0.75 4.56 4.47 2q8pA1 TYR 117 HB2 0.32 0.01 0.08 -0.04 3.06 3.43 2q8pA1 TYR 117 HB3 0.43 0.03 -0.05 -0.04 2.98 3.35 2q8pA1 TYR 117 HD2 0.12 0.10 0.03 -0.04 7.15 7.36 2q8pA1 TYR 117 HE2 0.05 0.01 -0.07 -0.04 6.85 6.81 2q8pA1 ASP 118 H 0.21 0.21 0.24 -0.55 8.40 8.51 2q8pA1 ASP 118 HA 0.18 -0.04 0.62 -0.75 4.63 4.64 2q8pA1 ASP 118 HB2 0.08 0.11 0.21 -0.04 2.71 3.08 2q8pA1 ASP 118 HB3 0.06 0.10 0.31 -0.04 2.70 3.13 2q8pA1 PHE 119 H 0.29 0.10 0.25 -0.55 8.34 8.43 2q8pA1 PHE 119 HA 0.01 0.27 0.74 -0.75 4.62 4.89 2q8pA1 PHE 119 HB2 0.05 -0.04 0.09 -0.04 3.15 3.21 2q8pA1 PHE 119 HB3 -0.04 -0.02 0.24 -0.04 3.06 3.20 2q8pA1 PHE 119 HD2 0.02 0.08 -0.47 -0.04 7.28 6.87 2q8pA1 PHE 119 HE2 -0.03 -0.01 -0.21 -0.04 7.38 7.09 2q8pA1 PHE 119 HZ -0.09 0.06 -0.19 -0.04 7.32 7.06 2q8pA1 ASP 120 H 0.09 0.11 -0.00 -0.55 8.40 8.05 2q8pA1 ASP 120 HA 0.15 0.11 0.90 -0.75 4.63 5.03 2q8pA1 ASP 120 HB2 0.07 -0.02 0.11 -0.04 2.71 2.83 2q8pA1 ASP 120 HB3 0.06 0.41 0.28 -0.04 2.70 3.41 2q8pA1 SER 121 H 0.04 0.18 -0.11 -0.55 8.46 8.03 2q8pA1 SER 121 HA 0.19 0.18 0.39 -0.75 4.49 4.50 2q8pA1 SER 121 HB2 0.06 -0.01 0.12 -0.04 3.95 4.07 2q8pA1 SER 121 HB3 0.06 0.31 -0.15 -0.04 3.93 4.11 2q8pA1 LEU 122 H 0.10 0.22 0.09 -0.55 8.37 8.24 2q8pA1 LEU 122 HA 0.01 0.10 0.47 -0.75 4.35 4.19 2q8pA1 LEU 122 HB2 0.05 -0.02 0.15 -0.04 1.64 1.77 2q8pA1 LEU 122 HB3 0.02 0.08 -0.02 -0.04 1.64 1.67 2q8pA1 LEU 122 HG 0.05 0.09 -0.01 -0.04 1.64 1.73 2q8pA1 LEU 122 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 2q8pA1 LEU 122 HD23 0.21 -0.01 -0.05 -0.04 0.89 1.00 2q8pA1 LYS 123 H 0.01 0.07 -0.05 -0.55 8.42 7.89 2q8pA1 LYS 123 HA -0.02 0.11 0.37 -0.75 4.32 4.03 2q8pA1 LYS 123 HB2 0.00 0.04 0.07 -0.04 1.87 1.95 2q8pA1 LYS 123 HB3 0.01 -0.08 0.01 -0.04 1.79 1.69 2q8pA1 LYS 123 HG2 -0.00 -0.01 -0.21 -0.04 1.46 1.19 2q8pA1 LYS 123 HG3 -0.00 0.03 -0.01 -0.04 1.46 1.44 2q8pA1 LYS 123 HD2 0.00 0.03 -0.03 -0.04 1.69 1.66 2q8pA1 LYS 123 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 2q8pA1 LYS 123 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2q8pA1 LYS 123 HE3 0.00 0.02 -0.04 -0.04 2.99 2.94 2q8pA1 GLY 124 H -0.01 -0.03 -0.36 -0.55 8.43 7.48 2q8pA1 GLY 124 HA2 -0.02 0.03 0.33 -0.51 4.01 3.85 2q8pA1 GLY 124 HA3 -0.02 -0.10 0.13 -0.51 4.01 3.51 2q8pA1 GLN 126 HA -0.07 -0.11 0.36 -0.75 4.36 3.78 2q8pA1 GLN 126 HB2 -0.04 0.11 0.11 -0.04 2.15 2.29 2q8pA1 GLN 126 HB3 -0.03 -0.07 0.00 -0.04 2.02 1.88 2q8pA1 GLN 126 HG2 -0.05 0.16 0.13 -0.04 2.40 2.59 2q8pA1 GLN 126 HG3 -0.03 -0.09 -0.10 -0.04 2.39 2.13 2q8pA1 GLN 126 HE21 -0.02 0.31 0.16 -0.04 6.97 7.39 2q8pA1 GLN 126 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 2q8pA1 LYS 127 H -0.05 0.59 -0.63 -0.55 8.42 7.78 2q8pA1 LYS 127 HA -0.00 0.00 0.56 -0.75 4.32 4.12 2q8pA1 LYS 127 HB2 -0.00 0.04 0.11 -0.04 1.87 1.97 2q8pA1 LYS 127 HB3 -0.00 0.11 0.22 -0.04 1.79 2.08 2q8pA1 LYS 127 HG2 0.04 -0.04 -0.15 -0.04 1.46 1.27 2q8pA1 LYS 127 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 2q8pA1 LYS 127 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 2q8pA1 LYS 127 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 2q8pA1 LYS 127 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2q8pA1 LYS 127 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2q8pA1 SER 128 H -0.04 0.75 0.33 -0.55 8.46 8.95 2q8pA1 SER 128 HA 0.21 -0.01 0.53 -0.75 4.49 4.47 2q8pA1 SER 128 HB2 -0.25 0.05 -0.06 -0.04 3.95 3.65 2q8pA1 SER 128 HB3 0.21 -0.06 -0.05 -0.04 3.93 3.99 2q8pA1 ILE 129 H -0.09 0.22 -0.29 -0.55 8.25 7.54 2q8pA1 ILE 129 HA -0.03 0.04 0.39 -0.75 4.18 3.83 2q8pA1 ILE 129 HB -0.05 0.15 0.13 -0.04 1.89 2.08 2q8pA1 ILE 129 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.44 2q8pA1 ILE 129 HG13 -0.11 -0.06 -0.06 -0.04 1.21 0.94 2q8pA1 ILE 129 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2q8pA1 ILE 129 HD13 -0.05 0.01 -0.02 -0.04 0.88 0.78 2q8pA1 THR 130 H -0.02 0.54 -0.12 -0.55 8.28 8.14 2q8pA1 THR 130 HA -0.01 -0.03 0.40 -0.75 4.39 4.00 2q8pA1 THR 130 HB 0.00 0.15 0.20 -0.04 4.32 4.63 2q8pA1 THR 130 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.07 2q8pA1 GLN 131 H 0.03 0.58 -0.11 -0.55 8.47 8.43 2q8pA1 GLN 131 HA 0.01 0.01 0.48 -0.75 4.36 4.10 2q8pA1 GLN 131 HB2 0.09 0.02 0.11 -0.04 2.15 2.32 2q8pA1 GLN 131 HB3 0.19 0.05 0.19 -0.04 2.02 2.41 2q8pA1 GLN 131 HG2 0.14 0.01 -0.23 -0.04 2.40 2.27 2q8pA1 GLN 131 HG3 0.06 -0.01 0.01 -0.04 2.39 2.41 2q8pA1 GLN 131 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.89 2q8pA1 GLN 131 HE22 0.12 0.03 -0.05 -0.04 7.69 7.75 2q8pA1 LEU 132 H -0.01 0.74 0.00 -0.55 8.37 8.56 2q8pA1 LEU 132 HA -0.11 0.00 0.43 -0.75 4.35 3.92 2q8pA1 LEU 132 HB2 -0.04 0.08 0.10 -0.04 1.64 1.74 2q8pA1 LEU 132 HB3 0.04 0.00 -0.07 -0.04 1.64 1.57 2q8pA1 LEU 132 HG -0.37 0.05 0.02 -0.04 1.64 1.30 2q8pA1 LEU 132 HD13 -0.16 -0.03 -0.18 -0.04 0.93 0.52 2q8pA1 LEU 132 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.51 2q8pA1 GLY 133 H -0.02 0.66 -0.20 -0.55 8.43 8.33 2q8pA1 GLY 133 HA2 0.01 0.00 0.25 -0.51 4.01 3.76 2q8pA1 GLY 133 HA3 -0.01 0.05 0.13 -0.51 4.01 3.67 2q8pA1 ASP 134 H -0.05 0.59 -0.13 -0.55 8.40 8.27 2q8pA1 ASP 134 HA -0.04 -0.06 0.53 -0.75 4.63 4.31 2q8pA1 ASP 134 HB2 -0.05 0.14 0.21 -0.04 2.71 2.97 2q8pA1 ASP 134 HB3 -0.05 -0.03 0.02 -0.04 2.70 2.60 2q8pA1 GLN 135 H -0.26 0.56 -0.06 -0.55 8.47 8.17 2q8pA1 GLN 135 HA -0.34 0.02 0.40 -0.75 4.36 3.68 2q8pA1 GLN 135 HB2 -1.17 0.05 0.11 -0.04 2.15 1.10 2q8pA1 GLN 135 HB3 -1.62 -0.01 -0.04 -0.04 2.02 0.31 2q8pA1 GLN 135 HG2 -0.28 -0.03 -0.00 -0.04 2.40 2.05 2q8pA1 GLN 135 HG3 -0.23 0.12 0.00 -0.04 2.39 2.24 2q8pA1 GLN 135 HE21 0.33 -0.07 -0.13 -0.04 6.97 7.06 2q8pA1 GLN 135 HE22 -0.05 0.03 -0.43 -0.04 7.69 7.20 2q8pA1 PHE 136 H -0.26 0.40 -0.26 -0.55 8.34 7.66 2q8pA1 PHE 136 HA -0.60 0.20 0.71 -0.75 4.62 4.18 2q8pA1 PHE 136 HB2 -0.22 0.06 0.01 -0.04 3.15 2.96 2q8pA1 PHE 136 HB3 -0.27 0.01 0.10 -0.04 3.06 2.86 2q8pA1 PHE 136 HD2 -1.18 0.06 -0.07 -0.04 7.28 6.05 2q8pA1 PHE 136 HE2 -0.89 -0.03 -0.10 -0.04 7.38 6.31 2q8pA1 PHE 136 HZ -0.65 -0.03 -0.13 -0.04 7.32 6.47 2q8pA1 ASN 137 H -0.01 0.25 -0.28 -0.55 8.53 7.94 2q8pA1 ASN 137 HA 0.04 -0.06 0.39 -0.75 4.76 4.38 2q8pA1 ASN 137 HB2 0.14 0.03 -0.02 -0.04 2.88 2.99 2q8pA1 ASN 137 HB3 0.16 0.17 0.03 -0.04 2.79 3.12 2q8pA1 ASN 137 HD21 0.05 -0.07 0.07 -0.04 7.03 7.04 2q8pA1 ASN 137 HD22 0.09 0.07 0.09 -0.04 7.74 7.95 2q8pA1 ARG 138 H 0.02 0.61 0.09 -0.55 8.46 8.63 2q8pA1 ARG 138 HA 0.03 0.13 0.71 -0.75 4.34 4.45 2q8pA1 ARG 138 HB2 0.04 -0.03 -0.02 -0.04 1.90 1.85 2q8pA1 ARG 138 HB3 0.02 -0.11 0.22 -0.04 1.80 1.89 2q8pA1 ARG 138 HG2 0.07 0.23 -0.51 -0.04 1.67 1.42 2q8pA1 ARG 138 HG3 0.04 0.02 -0.10 -0.04 1.67 1.58 2q8pA1 ARG 138 HD2 0.02 -0.05 0.16 -0.04 3.22 3.30 2q8pA1 ARG 138 HD3 0.04 0.03 0.25 -0.04 3.22 3.50 2q8pA1 LYS 139 H 0.01 0.23 0.02 -0.55 8.42 8.13 2q8pA1 LYS 139 HA 0.00 0.07 0.33 -0.75 4.32 3.96 2q8pA1 LYS 139 HB2 0.00 0.11 0.04 -0.04 1.87 1.97 2q8pA1 LYS 139 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 2q8pA1 LYS 139 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.25 2q8pA1 LYS 139 HG3 -0.00 0.02 0.00 -0.04 1.46 1.44 2q8pA1 LYS 139 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 2q8pA1 LYS 139 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2q8pA1 LYS 139 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 2q8pA1 LYS 139 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 2q8pA1 ALA 140 H 0.01 0.15 -0.09 -0.55 8.40 7.93 2q8pA1 ALA 140 HA 0.00 0.08 0.48 -0.75 4.34 4.15 2q8pA1 ALA 140 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 2q8pA1 GLN 141 H 0.01 0.13 -0.24 -0.55 8.47 7.82 2q8pA1 GLN 141 HA -0.00 0.04 0.42 -0.75 4.36 4.07 2q8pA1 GLN 141 HB2 0.01 0.11 0.15 -0.04 2.15 2.38 2q8pA1 GLN 141 HB3 0.00 0.12 0.06 -0.04 2.02 2.16 2q8pA1 GLN 141 HG2 0.00 0.14 -0.06 -0.04 2.40 2.44 2q8pA1 GLN 141 HG3 -0.00 -0.09 0.01 -0.04 2.39 2.28 2q8pA1 GLN 141 HE21 0.01 -0.01 0.05 -0.04 6.97 6.99 2q8pA1 GLN 141 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 2q8pA1 ALA 142 H 0.00 0.54 -0.11 -0.55 8.40 8.29 2q8pA1 ALA 142 HA 0.00 0.03 0.43 -0.75 4.34 4.05 2q8pA1 ALA 142 HB3 -0.00 0.02 0.01 -0.04 1.41 1.39 2q8pA1 LYS 143 H 0.00 0.53 -0.15 -0.55 8.42 8.25 2q8pA1 LYS 143 HA 0.00 -0.00 0.42 -0.75 4.32 3.98 2q8pA1 LYS 143 HB2 0.00 0.02 0.13 -0.04 1.87 1.97 2q8pA1 LYS 143 HB3 0.00 0.12 0.19 -0.04 1.79 2.06 2q8pA1 LYS 143 HG2 0.01 -0.01 -0.26 -0.04 1.46 1.16 2q8pA1 LYS 143 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 2q8pA1 LYS 143 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2q8pA1 LYS 143 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2q8pA1 LYS 143 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2q8pA1 LYS 143 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2q8pA1 GLU 144 H 0.00 0.54 -0.15 -0.55 8.60 8.45 2q8pA1 GLU 144 HA 0.01 -0.00 0.49 -0.75 4.29 4.03 2q8pA1 GLU 144 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 2q8pA1 GLU 144 HB3 -0.00 0.18 0.17 -0.04 1.99 2.30 2q8pA1 GLU 144 HG2 -0.01 -0.02 -0.24 -0.04 2.34 2.03 2q8pA1 GLU 144 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.28 2q8pA1 LEU 145 H 0.01 0.54 -0.12 -0.55 8.37 8.25 2q8pA1 LEU 145 HA 0.05 0.01 0.51 -0.75 4.35 4.16 2q8pA1 LEU 145 HB2 0.01 0.08 0.13 -0.04 1.64 1.81 2q8pA1 LEU 145 HB3 0.01 0.10 0.19 -0.04 1.64 1.90 2q8pA1 LEU 145 HG 0.02 -0.04 -0.14 -0.04 1.64 1.45 2q8pA1 LEU 145 HD13 0.05 -0.02 0.11 -0.04 0.93 1.03 2q8pA1 LEU 145 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2q8pA1 ASN 146 H 0.01 0.69 -0.01 -0.55 8.53 8.68 2q8pA1 ASN 146 HA 0.00 -0.02 0.51 -0.75 4.76 4.49 2q8pA1 ASN 146 HB2 0.00 0.13 0.18 -0.04 2.88 3.15 2q8pA1 ASN 146 HB3 -0.01 -0.05 0.01 -0.04 2.79 2.70 2q8pA1 ASN 146 HD21 -0.02 0.09 0.09 -0.04 7.03 7.15 2q8pA1 ASN 146 HD22 -0.01 -0.04 -0.05 -0.04 7.74 7.60 2q8pA1 ASP 147 H 0.02 0.66 -0.17 -0.55 8.40 8.36 2q8pA1 ASP 147 HA 0.01 -0.02 0.41 -0.75 4.63 4.27 2q8pA1 ASP 147 HB2 0.03 0.15 0.20 -0.04 2.71 3.05 2q8pA1 ASP 147 HB3 0.02 -0.07 -0.00 -0.04 2.70 2.62 2q8pA1 HIS 148 H 0.12 0.50 -0.19 -0.55 8.41 8.29 2q8pA1 HIS 148 HA -0.01 0.02 0.49 -0.75 4.63 4.38 2q8pA1 HIS 148 HB2 -0.01 0.02 0.15 -0.04 3.26 3.39 2q8pA1 HIS 148 HB3 -0.01 0.14 0.28 -0.04 3.20 3.56 2q8pA1 HIS 148 HD2 -0.01 0.02 0.01 -0.04 6.97 6.95 2q8pA1 HIS 148 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 2q8pA1 LEU 149 H 0.04 0.65 0.08 -0.55 8.37 8.58 2q8pA1 LEU 149 HA -0.18 -0.03 0.45 -0.75 4.35 3.84 2q8pA1 LEU 149 HB2 -0.01 0.17 0.22 -0.04 1.64 1.99 2q8pA1 LEU 149 HB3 -0.03 -0.02 0.00 -0.04 1.64 1.55 2q8pA1 LEU 149 HG -0.00 -0.07 0.04 -0.04 1.64 1.57 2q8pA1 LEU 149 HD13 0.06 0.01 0.07 -0.04 0.93 1.03 2q8pA1 LEU 149 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 2q8pA1 ASN 150 H -0.03 0.71 -0.12 -0.55 8.53 8.53 2q8pA1 ASN 150 HA -0.03 -0.03 0.44 -0.75 4.76 4.39 2q8pA1 ASN 150 HB2 -0.02 0.14 0.17 -0.04 2.88 3.13 2q8pA1 ASN 150 HB3 -0.02 -0.05 -0.06 -0.04 2.79 2.62 2q8pA1 ASN 150 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 2q8pA1 ASN 150 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.61 2q8pA1 SER 151 H -0.06 0.49 -0.24 -0.55 8.46 8.10 2q8pA1 SER 151 HA -0.04 -0.00 0.49 -0.75 4.49 4.18 2q8pA1 SER 151 HB2 -0.02 0.04 0.17 -0.04 3.95 4.10 2q8pA1 SER 151 HB3 -0.07 0.16 0.27 -0.04 3.93 4.25 2q8pA1 VAL 152 H -0.18 0.52 -0.05 -0.55 8.24 7.98 2q8pA1 VAL 152 HA -0.10 0.04 0.50 -0.75 4.13 3.81 2q8pA1 VAL 152 HB -0.21 0.05 0.18 -0.04 2.12 2.10 2q8pA1 VAL 152 HG13 -0.08 -0.01 -0.02 -0.04 0.97 0.81 2q8pA1 VAL 152 HG23 -0.32 0.01 0.06 -0.04 0.95 0.66 2q8pA1 LYS 153 H -0.08 0.61 -0.02 -0.55 8.42 8.38 2q8pA1 LYS 153 HA -0.03 0.03 0.45 -0.75 4.32 4.01 2q8pA1 LYS 153 HB2 -0.03 0.06 0.14 -0.04 1.87 1.99 2q8pA1 LYS 153 HB3 -0.03 0.11 0.16 -0.04 1.79 1.99 2q8pA1 LYS 153 HG2 -0.01 0.01 -0.12 -0.04 1.46 1.31 2q8pA1 LYS 153 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 2q8pA1 LYS 153 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.58 2q8pA1 LYS 153 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 2q8pA1 LYS 153 HE2 0.02 0.02 0.00 -0.04 2.99 2.98 2q8pA1 LYS 153 HE3 0.01 -0.15 -0.01 -0.04 2.99 2.79 2q8pA1 GLN 154 H -0.05 0.55 -0.21 -0.55 8.47 8.22 2q8pA1 GLN 154 HA -0.03 -0.01 0.27 -0.75 4.36 3.84 2q8pA1 GLN 154 HB2 -0.03 0.06 0.14 -0.04 2.15 2.28 2q8pA1 GLN 154 HB3 -0.03 0.07 0.16 -0.04 2.02 2.17 2q8pA1 GLN 154 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.31 2q8pA1 GLN 154 HG3 -0.03 -0.00 -0.12 -0.04 2.39 2.20 2q8pA1 GLN 154 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 2q8pA1 GLN 154 HE22 -0.02 -0.02 0.05 -0.04 7.69 7.66 2q8pA1 LYS 155 H -0.06 0.49 -0.18 -0.55 8.42 8.12 2q8pA1 LYS 155 HA -0.07 -0.03 0.44 -0.75 4.32 3.91 2q8pA1 LYS 155 HB2 -0.06 -0.07 0.14 -0.04 1.87 1.84 2q8pA1 LYS 155 HB3 -0.07 0.20 0.30 -0.04 1.79 2.18 2q8pA1 LYS 155 HG2 -0.12 0.05 -0.23 -0.04 1.46 1.12 2q8pA1 LYS 155 HG3 -0.08 -0.07 0.00 -0.04 1.46 1.28 2q8pA1 LYS 155 HD2 -0.08 0.04 0.09 -0.04 1.69 1.70 2q8pA1 LYS 155 HD3 -0.06 -0.03 0.00 -0.04 1.68 1.55 2q8pA1 LYS 155 HE2 -0.04 -0.05 -0.00 -0.04 2.99 2.86 2q8pA1 LYS 155 HE3 -0.05 0.12 -0.05 -0.04 2.99 2.96 2q8pA1 ILE 156 H -0.09 0.60 -0.07 -0.55 8.25 8.14 2q8pA1 ILE 156 HA -0.32 0.00 0.47 -0.75 4.18 3.59 2q8pA1 ILE 156 HB -0.06 0.05 0.14 -0.04 1.89 1.99 2q8pA1 ILE 156 HG12 -0.11 0.10 0.12 -0.04 1.49 1.56 2q8pA1 ILE 156 HG13 -0.05 0.02 0.01 -0.04 1.21 1.14 2q8pA1 ILE 156 HG23 -0.03 0.03 -0.16 -0.04 0.93 0.73 2q8pA1 ILE 156 HD13 -0.16 -0.03 0.06 -0.04 0.88 0.71 2q8pA1 GLU 157 H -0.04 0.62 0.02 -0.55 8.60 8.65 2q8pA1 GLU 157 HA 0.03 0.20 0.53 -0.75 4.29 4.30 2q8pA1 GLU 157 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 2q8pA1 GLU 157 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 2q8pA1 GLU 157 HG2 0.03 0.06 0.13 -0.04 2.34 2.51 2q8pA1 GLU 157 HG3 0.01 0.08 0.13 -0.04 2.34 2.51 2q8pA1 ASN 158 H -0.05 0.61 -0.17 -0.55 8.53 8.38 2q8pA1 ASN 158 HA -0.01 -0.02 0.50 -0.75 4.76 4.47 2q8pA1 ASN 158 HB2 -0.05 0.14 0.22 -0.04 2.88 3.14 2q8pA1 ASN 158 HB3 -0.04 -0.08 0.01 -0.04 2.79 2.65 2q8pA1 ASN 158 HD21 -0.02 -0.08 -0.03 -0.04 7.03 6.86 2q8pA1 ASN 158 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.62 2q8pA1 LYS 159 H -0.13 0.46 -0.11 -0.55 8.42 8.09 2q8pA1 LYS 159 HA -0.07 -0.03 0.48 -0.75 4.32 3.95 2q8pA1 LYS 159 HB2 -0.59 0.15 0.21 -0.04 1.87 1.60 2q8pA1 LYS 159 HB3 -0.25 -0.04 0.02 -0.04 1.79 1.47 2q8pA1 LYS 159 HG2 -0.13 -0.10 0.05 -0.04 1.46 1.24 2q8pA1 LYS 159 HG3 -0.22 0.29 0.13 -0.04 1.46 1.62 2q8pA1 LYS 159 HD2 -0.23 -0.01 0.00 -0.04 1.69 1.42 2q8pA1 LYS 159 HD3 -0.16 -0.08 -0.00 -0.04 1.68 1.39 2q8pA1 LYS 159 HE2 -0.35 -0.03 -0.09 -0.04 2.99 2.47 2q8pA1 LYS 159 HE3 -1.21 0.08 0.04 -0.04 2.99 1.86 2q8pA1 ALA 160 H -0.01 0.67 -0.00 -0.55 8.40 8.52 2q8pA1 ALA 160 HA 0.18 0.02 0.43 -0.75 4.34 4.22 2q8pA1 ALA 160 HB3 0.27 0.00 0.01 -0.04 1.41 1.65 2q8pA1 ALA 161 H 0.06 0.53 -0.21 -0.55 8.40 8.22 2q8pA1 ALA 161 HA 0.11 -0.00 0.38 -0.75 4.34 4.07 2q8pA1 ALA 161 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 2q8pA1 LYS 162 H 0.01 0.33 -0.36 -0.55 8.42 7.85 2q8pA1 LYS 162 HA 0.01 0.00 0.46 -0.75 4.32 4.04 2q8pA1 LYS 162 HB2 -0.02 0.14 0.13 -0.04 1.87 2.07 2q8pA1 LYS 162 HB3 -0.02 -0.13 0.13 -0.04 1.79 1.73 2q8pA1 LYS 162 HG2 -0.00 -0.10 0.01 -0.04 1.46 1.32 2q8pA1 LYS 162 HG3 -0.00 0.13 0.05 -0.04 1.46 1.60 2q8pA1 LYS 162 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 2q8pA1 LYS 162 HD3 -0.01 -0.10 0.02 -0.04 1.68 1.54 2q8pA1 LYS 162 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.88 2q8pA1 LYS 162 HE3 -0.02 0.06 -0.06 -0.04 2.99 2.93 2q8pA1 GLN 163 H -0.05 0.42 -0.40 -0.55 8.47 7.90 2q8pA1 GLN 163 HA -0.17 -0.10 0.52 -0.75 4.36 3.86 2q8pA1 GLN 163 HB2 -0.37 0.29 0.19 -0.04 2.15 2.21 2q8pA1 GLN 163 HB3 -0.45 -0.00 0.11 -0.04 2.02 1.63 2q8pA1 GLN 163 HG2 -0.35 0.13 0.03 -0.04 2.40 2.17 2q8pA1 GLN 163 HG3 -1.75 0.03 0.05 -0.04 2.39 0.67 2q8pA1 GLN 163 HE21 -0.16 -0.08 -0.01 -0.04 6.97 6.67 2q8pA1 GLN 163 HE22 -0.29 0.04 -0.04 -0.04 7.69 7.35 2q8pA1 LYS 164 H -0.09 0.01 0.22 -0.55 8.42 8.01 2q8pA1 LYS 164 HA -0.02 0.15 0.60 -0.75 4.32 4.29 2q8pA1 LYS 164 HB2 -0.02 -0.00 0.17 -0.04 1.87 1.97 2q8pA1 LYS 164 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.72 2q8pA1 LYS 164 HG2 0.00 0.05 0.09 -0.04 1.46 1.56 2q8pA1 LYS 164 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 2q8pA1 LYS 164 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.58 2q8pA1 LYS 164 HD3 0.01 0.04 -0.14 -0.04 1.68 1.54 2q8pA1 LYS 164 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 2q8pA1 LYS 164 HE3 0.02 0.05 0.07 -0.04 2.99 3.09 2q8pA1 LYS 165 H -0.07 0.06 0.07 -0.55 8.42 7.92 2q8pA1 LYS 165 HA -0.01 0.18 0.92 -0.75 4.32 4.66 2q8pA1 LYS 165 HB2 0.01 -0.03 0.05 -0.04 1.87 1.87 2q8pA1 LYS 165 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 2q8pA1 LYS 165 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 2q8pA1 LYS 165 HG3 0.00 -0.07 -0.16 -0.04 1.46 1.19 2q8pA1 LYS 165 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2q8pA1 LYS 165 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 2q8pA1 LYS 165 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2q8pA1 LYS 165 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 2q8pA1 HIS 166 H 0.08 0.17 0.11 -0.55 8.41 8.22 2q8pA1 HIS 166 HA 0.12 0.31 0.84 -0.75 4.63 5.14 2q8pA1 HIS 166 HB2 0.03 -0.16 0.06 -0.04 3.26 3.15 2q8pA1 HIS 166 HB3 0.03 0.13 0.02 -0.04 3.20 3.33 2q8pA1 HIS 166 HD2 0.04 -0.10 -0.23 -0.04 6.97 6.64 2q8pA1 HIS 166 HE1 0.10 0.10 -0.03 -0.04 7.75 7.87 2q8pA1 PRO 167 HA -0.10 0.00 0.64 -0.51 4.44 4.46 2q8pA1 PRO 167 HB2 -0.38 -0.00 -0.10 -0.04 2.28 1.75 2q8pA1 PRO 167 HB3 -0.30 0.06 0.07 -0.04 2.02 1.80 2q8pA1 PRO 167 HG2 -0.91 -0.08 0.01 -0.04 2.03 1.01 2q8pA1 PRO 167 HG3 -0.84 0.12 0.02 -0.04 2.03 1.29 2q8pA1 PRO 167 HD2 -0.10 0.34 0.16 -0.04 3.68 4.04 2q8pA1 PRO 167 HD3 -0.30 0.17 0.04 -0.04 3.65 3.51 2q8pA1 LYS 168 H -0.05 0.09 0.31 -0.55 8.42 8.22 2q8pA1 LYS 168 HA -0.03 0.33 0.89 -0.75 4.32 4.76 2q8pA1 LYS 168 HB2 0.00 -0.12 0.29 -0.04 1.87 2.00 2q8pA1 LYS 168 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 2q8pA1 LYS 168 HG2 0.00 0.08 0.03 -0.04 1.46 1.53 2q8pA1 LYS 168 HG3 -0.00 0.01 0.14 -0.04 1.46 1.57 2q8pA1 LYS 168 HD2 0.01 0.06 0.05 -0.04 1.69 1.77 2q8pA1 LYS 168 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 2q8pA1 LYS 168 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2q8pA1 LYS 168 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 2q8pA1 VAL 169 H -0.01 0.70 0.30 -0.55 8.24 8.68 2q8pA1 VAL 169 HA -0.02 0.33 1.03 -0.75 4.13 4.73 2q8pA1 VAL 169 HB 0.00 -0.08 -0.17 -0.04 2.12 1.83 2q8pA1 VAL 169 HG13 0.08 -0.02 -0.31 -0.04 0.97 0.68 2q8pA1 VAL 169 HG23 -0.32 0.05 -0.33 -0.04 0.95 0.32 2q8pA1 LEU 170 H 0.07 0.71 0.39 -0.55 8.37 9.00 2q8pA1 LEU 170 HA 0.11 0.04 0.91 -0.75 4.35 4.66 2q8pA1 LEU 170 HB2 0.19 -0.02 0.05 -0.04 1.64 1.82 2q8pA1 LEU 170 HB3 0.15 0.05 0.20 -0.04 1.64 2.01 2q8pA1 LEU 170 HG 0.15 0.02 -0.31 -0.04 1.64 1.46 2q8pA1 LEU 170 HD13 0.20 -0.02 -0.01 -0.04 0.93 1.05 2q8pA1 LEU 170 HD23 0.32 0.01 -0.05 -0.04 0.89 1.12 2q8pA1 ILE 171 H 0.11 0.18 0.15 -0.55 8.25 8.14 2q8pA1 ILE 171 HA 0.04 0.26 1.04 -0.75 4.18 4.77 2q8pA1 ILE 171 HB 0.12 -0.04 0.18 -0.04 1.89 2.11 2q8pA1 ILE 171 HG12 0.08 0.07 -0.21 -0.04 1.49 1.39 2q8pA1 ILE 171 HG13 0.08 -0.12 -0.32 -0.04 1.21 0.81 2q8pA1 ILE 171 HG23 0.10 0.00 -0.14 -0.04 0.93 0.85 2q8pA1 ILE 171 HD13 0.08 0.02 -0.20 -0.04 0.88 0.74 2q8pA1 LEU 172 H -0.02 0.89 0.33 -0.55 8.37 9.03 2q8pA1 LEU 172 HA 0.24 0.26 0.94 -0.75 4.35 5.03 2q8pA1 LEU 172 HB2 -0.25 0.03 0.19 -0.04 1.64 1.57 2q8pA1 LEU 172 HB3 0.20 0.03 0.13 -0.04 1.64 1.96 2q8pA1 LEU 172 HG -0.03 -0.00 -0.15 -0.04 1.64 1.41 2q8pA1 LEU 172 HD13 -0.41 -0.01 -0.07 -0.04 0.93 0.41 2q8pA1 LEU 172 HD23 0.34 -0.00 -0.14 -0.04 0.89 1.04 2q8pA1 GLY 174 HA2 -0.01 -0.14 0.52 -0.51 4.01 3.88 2q8pA1 GLY 174 HA3 -0.28 0.00 0.27 -0.51 4.01 3.49 2q8pA1 VAL 175 H -0.02 0.65 0.40 -0.55 8.24 8.71 2q8pA1 VAL 175 HA 0.09 0.21 0.88 -0.75 4.13 4.55 2q8pA1 VAL 175 HB 0.09 0.02 0.10 -0.04 2.12 2.29 2q8pA1 VAL 175 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.77 2q8pA1 VAL 175 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.77 2q8pA1 PRO 176 HA -0.03 -0.01 0.53 -0.51 4.44 4.42 2q8pA1 PRO 176 HB2 -0.00 0.03 0.14 -0.04 2.28 2.41 2q8pA1 PRO 176 HB3 -0.01 0.01 0.10 -0.04 2.02 2.07 2q8pA1 PRO 176 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 2q8pA1 PRO 176 HG3 -0.02 -0.01 0.15 -0.04 2.03 2.10 2q8pA1 PRO 176 HD2 0.05 0.07 0.21 -0.04 3.68 3.96 2q8pA1 PRO 176 HD3 0.02 0.36 0.27 -0.04 3.65 4.26 2q8pA1 GLY 177 H -0.03 0.14 0.16 -0.55 8.43 8.15 2q8pA1 GLY 177 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.81 2q8pA1 GLY 177 HA3 -0.01 0.11 0.54 -0.51 4.01 4.14 2q8pA1 SER 178 H -0.03 0.47 -0.27 -0.55 8.46 8.09 2q8pA1 SER 178 HA -0.02 0.11 0.73 -0.75 4.49 4.55 2q8pA1 SER 178 HB2 -0.09 -0.04 0.07 -0.04 3.95 3.85 2q8pA1 SER 178 HB3 -0.04 0.08 -0.28 -0.04 3.93 3.66 2q8pA1 TYR 179 H -0.22 0.18 0.23 -0.55 8.29 7.93 2q8pA1 TYR 179 HA -0.02 0.14 0.99 -0.75 4.56 4.91 2q8pA1 TYR 179 HB2 0.18 0.13 0.23 -0.04 3.06 3.56 2q8pA1 TYR 179 HB3 -0.25 0.06 0.04 -0.04 2.98 2.79 2q8pA1 TYR 179 HD2 0.13 0.10 -0.12 -0.04 7.15 7.22 2q8pA1 TYR 179 HE2 0.29 -0.00 -0.02 -0.04 6.85 7.08 2q8pA1 LEU 180 H 0.20 0.24 0.20 -0.55 8.37 8.47 2q8pA1 LEU 180 HA 0.08 0.08 0.80 -0.75 4.35 4.56 2q8pA1 LEU 180 HB2 0.11 0.02 -0.10 -0.04 1.64 1.64 2q8pA1 LEU 180 HB3 0.16 0.04 -0.05 -0.04 1.64 1.75 2q8pA1 LEU 180 HG 0.03 -0.10 -0.31 -0.04 1.64 1.22 2q8pA1 LEU 180 HD13 -0.03 0.02 -0.15 -0.04 0.93 0.73 2q8pA1 LEU 180 HD23 0.03 -0.01 -0.24 -0.04 0.89 0.63 2q8pA1 VAL 181 H 0.19 0.63 0.27 -0.55 8.24 8.78 2q8pA1 VAL 181 HA 0.26 0.30 1.03 -0.75 4.13 4.97 2q8pA1 VAL 181 HB 0.16 -0.10 0.09 -0.04 2.12 2.22 2q8pA1 VAL 181 HG13 0.16 0.02 -0.04 -0.04 0.97 1.08 2q8pA1 VAL 181 HG23 0.25 0.01 -0.14 -0.04 0.95 1.02 2q8pA1 ALA 182 H 0.21 0.66 0.30 -0.55 8.40 9.02 2q8pA1 ALA 182 HA 0.16 0.13 0.83 -0.75 4.34 4.71 2q8pA1 ALA 182 HB3 0.22 -0.02 0.03 -0.04 1.41 1.60 2q8pA1 THR 183 H -0.11 0.72 0.41 -0.55 8.28 8.75 2q8pA1 THR 183 HA 0.03 0.22 0.81 -0.75 4.39 4.70 2q8pA1 THR 183 HB 0.00 0.22 0.23 -0.04 4.32 4.73 2q8pA1 THR 183 HG23 0.01 -0.05 -0.18 -0.04 1.22 0.97 2q8pA1 ASP 184 H 0.01 0.32 0.15 -0.55 8.40 8.33 2q8pA1 ASP 184 HA 0.02 0.05 0.46 -0.75 4.63 4.40 2q8pA1 ASP 184 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 2q8pA1 ASP 184 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2q8pA1 LYS 185 H -0.03 0.06 -0.41 -0.55 8.42 7.48 2q8pA1 LYS 185 HA -0.00 0.10 0.42 -0.75 4.32 4.09 2q8pA1 LYS 185 HB2 -0.02 0.13 -0.04 -0.04 1.87 1.90 2q8pA1 LYS 185 HB3 -0.06 -0.02 -0.40 -0.04 1.79 1.27 2q8pA1 LYS 185 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 2q8pA1 LYS 185 HG3 -0.00 0.04 -0.02 -0.04 1.46 1.43 2q8pA1 LYS 185 HD2 -0.02 0.02 -0.55 -0.04 1.69 1.10 2q8pA1 LYS 185 HD3 -0.03 -0.18 -0.23 -0.04 1.68 1.20 2q8pA1 LYS 185 HE2 -0.00 0.05 -0.06 -0.04 2.99 2.94 2q8pA1 LYS 185 HE3 -0.00 0.18 -0.15 -0.04 2.99 2.98 2q8pA1 SER 186 H -0.08 0.40 -0.27 -0.55 8.46 7.96 2q8pA1 SER 186 HA -0.09 0.07 0.76 -0.75 4.49 4.47 2q8pA1 SER 186 HB2 -0.28 -0.02 0.13 -0.04 3.95 3.75 2q8pA1 SER 186 HB3 -0.56 0.16 0.21 -0.04 3.93 3.71 2q8pA1 TYR 187 H 0.23 0.17 0.14 -0.55 8.29 8.28 2q8pA1 TYR 187 HA 0.05 0.11 0.18 -0.75 4.56 4.15 2q8pA1 TYR 187 HB2 0.11 -0.05 -0.06 -0.04 3.06 3.01 2q8pA1 TYR 187 HB3 0.13 0.08 -0.15 -0.04 2.98 3.01 2q8pA1 TYR 187 HD2 0.09 0.06 -0.30 -0.04 7.15 6.96 2q8pA1 TYR 187 HE2 0.02 0.08 -0.03 -0.04 6.85 6.88 2q8pA1 ILE 188 H 0.16 0.15 -0.15 -0.55 8.25 7.87 2q8pA1 ILE 188 HA -0.17 0.07 0.34 -0.75 4.18 3.66 2q8pA1 ILE 188 HB 0.14 0.14 -0.02 -0.04 1.89 2.10 2q8pA1 ILE 188 HG12 0.08 0.06 -0.12 -0.04 1.49 1.47 2q8pA1 ILE 188 HG13 0.06 -0.03 -0.22 -0.04 1.21 0.98 2q8pA1 ILE 188 HG23 0.19 0.00 -0.10 -0.04 0.93 0.99 2q8pA1 ILE 188 HD13 0.07 -0.00 -0.05 -0.04 0.88 0.85 2q8pA1 GLY 189 H 0.03 0.05 -0.44 -0.55 8.43 7.53 2q8pA1 GLY 189 HA2 0.04 -0.01 0.30 -0.51 4.01 3.83 2q8pA1 GLY 189 HA3 0.02 0.23 0.21 -0.51 4.01 3.96 2q8pA1 ASP 190 H 0.02 0.50 -0.14 -0.55 8.40 8.23 2q8pA1 ASP 190 HA 0.03 0.04 0.51 -0.75 4.63 4.46 2q8pA1 ASP 190 HB2 0.07 0.20 0.21 -0.04 2.71 3.15 2q8pA1 ASP 190 HB3 0.06 0.01 0.12 -0.04 2.70 2.85 2q8pA1 LEU 191 H -0.13 0.56 -0.09 -0.55 8.37 8.17 2q8pA1 LEU 191 HA -0.04 -0.01 0.41 -0.75 4.35 3.96 2q8pA1 LEU 191 HB2 -0.12 0.13 0.13 -0.04 1.64 1.75 2q8pA1 LEU 191 HB3 -0.03 0.02 -0.08 -0.04 1.64 1.50 2q8pA1 LEU 191 HG -0.84 0.04 -0.05 -0.04 1.64 0.75 2q8pA1 LEU 191 HD13 -0.28 -0.01 -0.06 -0.04 0.93 0.54 2q8pA1 LEU 191 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 2q8pA1 VAL 192 H 0.04 0.59 -0.17 -0.55 8.24 8.15 2q8pA1 VAL 192 HA 0.24 0.03 0.34 -0.75 4.13 3.98 2q8pA1 VAL 192 HB 0.10 0.11 0.08 -0.04 2.12 2.37 2q8pA1 VAL 192 HG13 0.15 0.00 -0.31 -0.04 0.97 0.77 2q8pA1 VAL 192 HG23 0.20 0.00 -0.10 -0.04 0.95 1.01 2q8pA1 LYS 193 H 0.07 0.46 -0.19 -0.55 8.42 8.20 2q8pA1 LYS 193 HA 0.08 0.23 0.45 -0.75 4.32 4.33 2q8pA1 LYS 193 HB2 0.04 -0.01 0.15 -0.04 1.87 2.02 2q8pA1 LYS 193 HB3 0.04 0.05 0.19 -0.04 1.79 2.03 2q8pA1 LYS 193 HG2 0.03 -0.04 -0.10 -0.04 1.46 1.32 2q8pA1 LYS 193 HG3 0.03 0.06 0.06 -0.04 1.46 1.57 2q8pA1 LYS 193 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2q8pA1 LYS 193 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 2q8pA1 LYS 193 HE2 0.03 0.04 0.02 -0.04 2.99 3.04 2q8pA1 LYS 193 HE3 0.02 -0.03 0.02 -0.04 2.99 2.97 2q8pA1 ILE 194 H 0.06 0.61 -0.03 -0.55 8.25 8.34 2q8pA1 ILE 194 HA 0.06 -0.01 0.42 -0.75 4.18 3.89 2q8pA1 ILE 194 HB 0.04 0.08 0.17 -0.04 1.89 2.14 2q8pA1 ILE 194 HG12 0.02 -0.05 0.05 -0.04 1.49 1.47 2q8pA1 ILE 194 HG13 0.04 0.03 0.09 -0.04 1.21 1.33 2q8pA1 ILE 194 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 2q8pA1 ILE 194 HD13 0.03 -0.06 -0.11 -0.04 0.88 0.71 2q8pA1 ALA 195 H 0.14 0.51 -0.29 -0.55 8.40 8.21 2q8pA1 ALA 195 HA 0.26 0.02 0.27 -0.75 4.34 4.14 2q8pA1 ALA 195 HB3 0.02 -0.02 -0.08 -0.04 1.41 1.29 2q8pA1 GLY 196 H 0.24 0.33 -0.72 -0.55 8.43 7.73 2q8pA1 GLY 196 HA2 0.23 0.03 0.25 -0.51 4.01 4.00 2q8pA1 GLY 196 HA3 0.52 0.08 0.59 -0.51 4.01 4.70 2q8pA1 GLY 197 H 0.33 0.61 0.05 -0.55 8.43 8.88 2q8pA1 GLY 197 HA2 -0.09 0.21 0.73 -0.51 4.01 4.35 2q8pA1 GLY 197 HA3 -0.03 -0.11 0.19 -0.51 4.01 3.54 2q8pA1 GLU 198 H -0.05 0.78 0.22 -0.55 8.60 9.00 2q8pA1 GLU 198 HA 0.01 0.14 0.89 -0.75 4.29 4.57 2q8pA1 GLU 198 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.08 2q8pA1 GLU 198 HB3 0.00 -0.02 -0.07 -0.04 1.99 1.87 2q8pA1 GLU 198 HG2 -0.01 0.10 -0.36 -0.04 2.34 2.02 2q8pA1 GLU 198 HG3 0.00 -0.02 -0.11 -0.04 2.34 2.17 2q8pA1 ASN 199 H 0.03 0.20 0.03 -0.55 8.53 8.24 2q8pA1 ASN 199 HA 0.04 0.17 0.60 -0.75 4.76 4.82 2q8pA1 ASN 199 HB2 0.05 0.02 0.09 -0.04 2.88 3.00 2q8pA1 ASN 199 HB3 0.03 0.07 0.17 -0.04 2.79 3.02 2q8pA1 ASN 199 HD21 0.05 0.28 0.13 -0.04 7.03 7.45 2q8pA1 ASN 199 HD22 0.04 -0.08 -0.07 -0.04 7.74 7.59 2q8pA1 VAL 200 H 0.05 0.56 0.38 -0.55 8.24 8.68 2q8pA1 VAL 200 HA 0.03 0.12 0.46 -0.75 4.13 4.00 2q8pA1 VAL 200 HB 0.06 -0.06 0.07 -0.04 2.12 2.15 2q8pA1 VAL 200 HG13 0.05 0.01 -0.12 -0.04 0.97 0.87 2q8pA1 VAL 200 HG23 0.11 0.05 -0.07 -0.04 0.95 1.00 2q8pA1 ILE 201 H 0.06 0.08 -0.19 -0.55 8.25 7.64 2q8pA1 ILE 201 HA 0.05 0.04 0.70 -0.75 4.18 4.23 2q8pA1 ILE 201 HB 0.07 0.09 0.13 -0.04 1.89 2.13 2q8pA1 ILE 201 HG12 0.10 -0.06 -0.01 -0.04 1.49 1.49 2q8pA1 ILE 201 HG13 0.11 0.04 -0.03 -0.04 1.21 1.29 2q8pA1 ILE 201 HG23 0.06 0.00 -0.14 -0.04 0.93 0.81 2q8pA1 ILE 201 HD13 0.09 0.02 -0.13 -0.04 0.88 0.83 2q8pA1 LYS 202 H 0.03 0.03 0.17 -0.55 8.42 8.10 2q8pA1 LYS 202 HA 0.02 0.24 0.52 -0.75 4.32 4.35 2q8pA1 LYS 202 HB2 0.02 -0.06 0.01 -0.04 1.87 1.80 2q8pA1 LYS 202 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 2q8pA1 LYS 202 HG2 0.02 0.09 -0.19 -0.04 1.46 1.34 2q8pA1 LYS 202 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.39 2q8pA1 LYS 202 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.55 2q8pA1 LYS 202 HD3 0.02 0.09 -0.23 -0.04 1.68 1.51 2q8pA1 LYS 202 HE2 0.02 0.04 -0.13 -0.04 2.99 2.88 2q8pA1 LYS 202 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.86 2q8pA1 VAL 203 H 0.03 -0.07 0.06 -0.55 8.24 7.70 2q8pA1 VAL 203 HA 0.01 0.08 0.50 -0.75 4.13 3.97 2q8pA1 VAL 203 HB 0.02 0.03 0.10 -0.04 2.12 2.23 2q8pA1 VAL 203 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.86 2q8pA1 VAL 203 HG23 0.02 -0.03 0.05 -0.04 0.95 0.94 2q8pA1 LYS 204 H 0.01 0.05 0.21 -0.55 8.42 8.13 2q8pA1 LYS 204 HA 0.00 0.15 0.87 -0.75 4.32 4.59 2q8pA1 LYS 204 HB2 0.01 0.02 0.03 -0.04 1.87 1.89 2q8pA1 LYS 204 HB3 0.00 0.00 0.07 -0.04 1.79 1.82 2q8pA1 LYS 204 HG2 0.01 -0.11 -0.05 -0.04 1.46 1.27 2q8pA1 LYS 204 HG3 0.01 0.15 -0.47 -0.04 1.46 1.11 2q8pA1 LYS 204 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 2q8pA1 LYS 204 HD3 0.01 0.05 -0.01 -0.04 1.68 1.68 2q8pA1 LYS 204 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 2q8pA1 LYS 204 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2q8pA1 ASP 205 H 0.01 -0.01 0.08 -0.55 8.40 7.93 2q8pA1 ASP 205 HA 0.00 0.18 0.43 -0.75 4.63 4.49 2q8pA1 ASP 205 HB2 0.00 0.05 0.11 -0.04 2.71 2.84 2q8pA1 ASP 205 HB3 0.01 -0.01 0.08 -0.04 2.70 2.73 2q8pA1 ARG 206 H -0.00 0.11 -0.19 -0.55 8.46 7.83 2q8pA1 ARG 206 HA -0.01 0.18 0.24 -0.75 4.34 4.00 2q8pA1 ARG 206 HB2 0.02 -0.07 0.14 -0.04 1.90 1.94 2q8pA1 ARG 206 HB3 0.01 0.13 0.10 -0.04 1.80 2.01 2q8pA1 ARG 206 HG2 0.02 -0.14 -0.15 -0.04 1.67 1.36 2q8pA1 ARG 206 HG3 0.04 0.23 -0.21 -0.04 1.67 1.69 2q8pA1 ARG 206 HD2 0.02 -0.00 -0.10 -0.04 3.22 3.09 2q8pA1 ARG 206 HD3 0.03 -0.06 -0.03 -0.04 3.22 3.12 2q8pA1 GLN 207 H -0.05 0.19 0.07 -0.55 8.47 8.14 2q8pA1 GLN 207 HA -0.22 -0.02 0.16 -0.75 4.36 3.52 2q8pA1 GLN 207 HB2 -0.15 0.03 0.15 -0.04 2.15 2.14 2q8pA1 GLN 207 HB3 -0.66 -0.02 0.04 -0.04 2.02 1.35 2q8pA1 GLN 207 HG2 -0.03 -0.02 0.06 -0.04 2.40 2.36 2q8pA1 GLN 207 HG3 -0.07 0.12 -0.15 -0.04 2.39 2.24 2q8pA1 GLN 207 HE21 0.03 0.07 -0.02 -0.04 6.97 7.01 2q8pA1 GLN 207 HE22 0.04 -0.08 -0.01 -0.04 7.69 7.60 2q8pA1 TYR 208 H 0.01 0.17 -0.04 -0.55 8.29 7.88 2q8pA1 TYR 208 HA 0.06 0.32 0.93 -0.75 4.56 5.12 2q8pA1 TYR 208 HB2 0.04 -0.02 -0.01 -0.04 3.06 3.02 2q8pA1 TYR 208 HB3 0.06 0.02 -0.12 -0.04 2.98 2.89 2q8pA1 TYR 208 HD2 0.05 0.02 -0.14 -0.04 7.15 7.04 2q8pA1 TYR 208 HE2 0.06 0.04 -0.03 -0.04 6.85 6.88 2q8pA1 ILE 209 H 0.17 0.72 0.32 -0.55 8.25 8.90 2q8pA1 ILE 209 HA 0.08 0.19 1.00 -0.75 4.18 4.70 2q8pA1 ILE 209 HB 0.06 -0.06 0.11 -0.04 1.89 1.95 2q8pA1 ILE 209 HG12 0.09 0.17 0.02 -0.04 1.49 1.74 2q8pA1 ILE 209 HG13 0.10 0.06 -0.08 -0.04 1.21 1.25 2q8pA1 ILE 209 HG23 0.04 0.01 -0.22 -0.04 0.93 0.72 2q8pA1 ILE 209 HD13 0.06 -0.04 -0.05 -0.04 0.88 0.81 2q8pA1 SER 210 H 0.05 0.12 0.17 -0.55 8.46 8.25 2q8pA1 SER 210 HA 0.02 0.14 0.48 -0.75 4.49 4.37 2q8pA1 SER 210 HB2 -0.01 0.07 0.15 -0.04 3.95 4.11 2q8pA1 SER 210 HB3 0.02 0.09 0.16 -0.04 3.93 4.15 2q8pA1 SER 211 H -0.09 0.26 0.28 -0.55 8.46 8.37 2q8pA1 SER 211 HA 0.06 0.09 0.43 -0.75 4.49 4.31 2q8pA1 SER 211 HB2 -0.18 -0.07 0.13 -0.04 3.95 3.79 2q8pA1 SER 211 HB3 -0.13 -0.00 0.08 -0.04 3.93 3.84 2q8pA1 ASN 212 H -0.00 -0.10 -0.59 -0.55 8.53 7.29 2q8pA1 ASN 212 HA 0.02 0.25 0.78 -0.75 4.76 5.05 2q8pA1 ASN 212 HB2 0.00 0.03 0.07 -0.04 2.88 2.94 2q8pA1 ASN 212 HB3 -0.01 0.01 -0.06 -0.04 2.79 2.69 2q8pA1 ASN 212 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.89 2q8pA1 ASN 212 HD22 0.01 0.07 -0.33 -0.04 7.74 7.45 2q8pA1 THR 213 H 0.03 0.36 -0.13 -0.55 8.28 8.00 2q8pA1 THR 213 HA 0.02 0.07 0.45 -0.75 4.39 4.17 2q8pA1 THR 213 HB 0.04 0.01 0.10 -0.04 4.32 4.44 2q8pA1 THR 213 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.12 2q8pA1 GLU 214 H 0.05 0.12 -0.02 -0.55 8.60 8.20 2q8pA1 GLU 214 HA 0.03 0.14 0.78 -0.75 4.29 4.49 2q8pA1 GLU 214 HB2 0.07 0.00 0.01 -0.04 2.09 2.13 2q8pA1 GLU 214 HB3 0.05 0.09 -0.06 -0.04 1.99 2.03 2q8pA1 GLU 214 HG2 0.04 0.01 -0.04 -0.04 2.34 2.30 2q8pA1 GLU 214 HG3 0.05 -0.04 0.01 -0.04 2.34 2.32 2q8pA1 ASN 215 H 0.02 0.15 0.05 -0.55 8.53 8.20 2q8pA1 ASN 215 HA 0.02 0.24 1.08 -0.75 4.76 5.35 2q8pA1 ASN 215 HB2 -0.00 0.03 0.13 -0.04 2.88 3.00 2q8pA1 ASN 215 HB3 -0.01 -0.11 0.02 -0.04 2.79 2.65 2q8pA1 ASN 215 HD21 0.00 0.06 -0.06 -0.04 7.03 6.99 2q8pA1 ASN 215 HD22 0.01 -0.05 -0.53 -0.04 7.74 7.13 2q8pA1 LEU 216 H 0.02 0.27 0.15 -0.55 8.37 8.27 2q8pA1 LEU 216 HA 0.11 0.08 0.23 -0.75 4.35 4.01 2q8pA1 LEU 216 HB2 -0.01 0.00 0.12 -0.04 1.64 1.71 2q8pA1 LEU 216 HB3 0.07 0.03 0.03 -0.04 1.64 1.74 2q8pA1 LEU 216 HG 0.20 -0.01 0.00 -0.04 1.64 1.79 2q8pA1 LEU 216 HD13 0.18 0.01 -0.12 -0.04 0.93 0.96 2q8pA1 LEU 216 HD23 0.19 0.04 0.07 -0.04 0.89 1.15 2q8pA1 LEU 217 H -0.03 0.01 -0.38 -0.55 8.37 7.43 2q8pA1 LEU 217 HA -0.16 0.22 0.75 -0.75 4.35 4.40 2q8pA1 LEU 217 HB2 -0.07 -0.09 0.03 -0.04 1.64 1.48 2q8pA1 LEU 217 HB3 -0.09 0.05 -0.03 -0.04 1.64 1.53 2q8pA1 LEU 217 HG -0.12 0.04 0.05 -0.04 1.64 1.56 2q8pA1 LEU 217 HD13 -0.13 0.01 -0.03 -0.04 0.93 0.73 2q8pA1 LEU 217 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.75 2q8pA1 ASN 218 H -0.03 0.36 -0.16 -0.55 8.53 8.16 2q8pA1 ASN 218 HA -0.06 0.19 0.73 -0.75 4.76 4.86 2q8pA1 ASN 218 HB2 -0.01 0.12 0.12 -0.04 2.88 3.07 2q8pA1 ASN 218 HB3 -0.02 -0.01 0.17 -0.04 2.79 2.89 2q8pA1 ASN 218 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 2q8pA1 ASN 218 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.72 2q8pA1 ILE 219 H -0.05 0.17 -0.36 -0.55 8.25 7.47 2q8pA1 ILE 219 HA -0.00 0.19 0.82 -0.75 4.18 4.43 2q8pA1 ILE 219 HB 0.09 -0.05 -0.05 -0.04 1.89 1.84 2q8pA1 ILE 219 HG12 0.10 -0.13 -0.05 -0.04 1.49 1.37 2q8pA1 ILE 219 HG13 0.07 0.17 -0.02 -0.04 1.21 1.39 2q8pA1 ILE 219 HG23 0.06 0.00 -0.16 -0.04 0.93 0.79 2q8pA1 ILE 219 HD13 0.32 -0.02 -0.06 -0.04 0.88 1.08 2q8pA1 ASN 220 H 0.01 0.12 -0.02 -0.55 8.53 8.10 2q8pA1 ASN 220 HA -0.08 0.20 0.82 -0.75 4.76 4.94 2q8pA1 ASN 220 HB2 -0.05 0.03 -0.18 -0.04 2.88 2.64 2q8pA1 ASN 220 HB3 -0.02 -0.02 0.14 -0.04 2.79 2.85 2q8pA1 ASN 220 HD21 -0.02 -0.00 -0.00 -0.04 7.03 6.97 2q8pA1 ASN 220 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.69 2q8pA1 PRO 221 HA 0.06 0.02 0.26 -0.51 4.44 4.27 2q8pA1 PRO 221 HB2 0.13 0.23 -0.15 -0.04 2.28 2.46 2q8pA1 PRO 221 HB3 0.14 -0.07 -0.19 -0.04 2.02 1.87 2q8pA1 PRO 221 HG2 0.41 -0.02 -0.06 -0.04 2.03 2.31 2q8pA1 PRO 221 HG3 0.44 0.02 -0.05 -0.04 2.03 2.39 2q8pA1 PRO 221 HD2 0.13 0.10 0.04 -0.04 3.68 3.91 2q8pA1 PRO 221 HD3 0.19 0.07 -0.28 -0.04 3.65 3.60 2q8pA1 ASP 222 H 0.01 0.26 0.36 -0.55 8.40 8.48 2q8pA1 ASP 222 HA 0.06 0.05 0.68 -0.75 4.63 4.67 2q8pA1 ASP 222 HB2 -0.07 0.03 0.24 -0.04 2.71 2.87 2q8pA1 ASP 222 HB3 -0.02 0.05 0.09 -0.04 2.70 2.77 2q8pA1 ILE 223 H -0.00 0.44 0.22 -0.55 8.25 8.36 2q8pA1 ILE 223 HA 0.05 0.35 0.92 -0.75 4.18 4.75 2q8pA1 ILE 223 HB -0.11 -0.08 0.02 -0.04 1.89 1.68 2q8pA1 ILE 223 HG12 -0.00 0.12 -0.07 -0.04 1.49 1.50 2q8pA1 ILE 223 HG13 -0.14 -0.15 -0.34 -0.04 1.21 0.53 2q8pA1 ILE 223 HG23 0.24 -0.00 -0.21 -0.04 0.93 0.92 2q8pA1 ILE 223 HD13 -0.32 0.02 -0.08 -0.04 0.88 0.46 2q8pA1 ILE 224 H -0.03 0.71 0.31 -0.55 8.25 8.69 2q8pA1 ILE 224 HA 0.03 0.15 0.98 -0.75 4.18 4.58 2q8pA1 ILE 224 HB -0.09 -0.02 0.12 -0.04 1.89 1.86 2q8pA1 ILE 224 HG12 0.11 -0.02 -0.00 -0.04 1.49 1.54 2q8pA1 ILE 224 HG13 0.12 -0.03 -0.33 -0.04 1.21 0.93 2q8pA1 ILE 224 HG23 -0.15 -0.01 -0.19 -0.04 0.93 0.54 2q8pA1 ILE 224 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 2q8pA1 LEU 225 H -0.00 0.65 0.31 -0.55 8.37 8.78 2q8pA1 LEU 225 HA -0.05 0.24 1.04 -0.75 4.35 4.83 2q8pA1 LEU 225 HB2 -0.00 -0.11 0.10 -0.04 1.64 1.59 2q8pA1 LEU 225 HB3 -0.08 0.03 -0.01 -0.04 1.64 1.54 2q8pA1 LEU 225 HG 0.11 -0.05 -0.21 -0.04 1.64 1.45 2q8pA1 LEU 225 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 2q8pA1 LEU 225 HD23 0.12 0.03 -0.13 -0.04 0.89 0.87 2q8pA1 ARG 226 H -0.24 0.84 0.36 -0.55 8.46 8.88 2q8pA1 ARG 226 HA -0.40 0.19 1.02 -0.75 4.34 4.40 2q8pA1 ARG 226 HB2 -0.64 -0.03 0.08 -0.04 1.90 1.26 2q8pA1 ARG 226 HB3 -1.59 0.04 -0.06 -0.04 1.80 0.15 2q8pA1 ARG 226 HG2 -0.88 0.00 -0.17 -0.04 1.67 0.58 2q8pA1 ARG 226 HG3 -0.67 -0.03 -0.37 -0.04 1.67 0.56 2q8pA1 ARG 226 HD2 -1.89 0.01 -0.10 -0.04 3.22 1.20 2q8pA1 ARG 226 HD3 -1.66 -0.03 -0.15 -0.04 3.22 1.34 2q8pA1 LEU 227 H -0.00 0.70 0.36 -0.55 8.37 8.88 2q8pA1 LEU 227 HA 0.04 0.17 0.89 -0.75 4.35 4.69 2q8pA1 LEU 227 HB2 0.12 0.01 0.03 -0.04 1.64 1.76 2q8pA1 LEU 227 HB3 0.14 0.11 -0.06 -0.04 1.64 1.79 2q8pA1 LEU 227 HG 0.06 0.02 -0.10 -0.04 1.64 1.57 2q8pA1 LEU 227 HD13 -0.02 -0.05 -0.29 -0.04 0.93 0.53 2q8pA1 LEU 227 HD23 0.18 0.02 -0.16 -0.04 0.89 0.89 2q8pA1 PRO 228 HA 0.19 0.31 0.87 -0.51 4.44 5.31 2q8pA1 PRO 228 HB2 0.08 -0.14 0.03 -0.04 2.28 2.21 2q8pA1 PRO 228 HB3 0.14 0.05 0.00 -0.04 2.02 2.18 2q8pA1 PRO 228 HG2 0.10 -0.16 0.09 -0.04 2.03 2.01 2q8pA1 PRO 228 HG3 0.08 0.08 0.06 -0.04 2.03 2.21 2q8pA1 PRO 228 HD2 0.14 0.05 0.23 -0.04 3.68 4.05 2q8pA1 PRO 228 HD3 0.08 0.37 0.32 -0.04 3.65 4.38 2q8pA1 HIS 229 H 0.12 0.33 0.31 -0.55 8.41 8.62 2q8pA1 HIS 229 HA 0.08 0.05 0.91 -0.75 4.63 4.93 2q8pA1 HIS 229 HB2 0.02 0.07 -0.19 -0.04 3.26 3.11 2q8pA1 HIS 229 HB3 -0.00 0.16 0.12 -0.04 3.20 3.43 2q8pA1 HIS 229 HD2 -0.02 -0.01 -0.08 -0.04 6.97 6.82 2q8pA1 HIS 229 HE1 0.01 -0.05 0.04 -0.04 7.75 7.70 2q8pA1 GLY 230 H -0.37 0.15 0.08 -0.55 8.43 7.75 2q8pA1 GLY 230 HA2 -0.31 0.04 0.27 -0.51 4.01 3.50 2q8pA1 GLY 230 HA3 -0.28 0.15 0.24 -0.51 4.01 3.61 2q8pA1 PRO 232 HA 0.00 0.01 0.20 -0.51 4.44 4.14 2q8pA1 PRO 232 HB2 -0.09 0.00 -0.01 -0.04 2.28 2.14 2q8pA1 PRO 232 HB3 -0.00 0.07 -0.04 -0.04 2.02 2.01 2q8pA1 PRO 232 HG2 -0.20 0.03 -0.10 -0.04 2.03 1.72 2q8pA1 PRO 232 HG3 0.04 0.01 -0.27 -0.04 2.03 1.77 2q8pA1 PRO 232 HD2 -0.31 0.00 0.29 -0.04 3.68 3.62 2q8pA1 PRO 232 HD3 -0.09 0.06 -3.36 -0.04 3.65 0.22 2q8pA1 GLU 233 H -0.09 0.21 0.13 -0.55 8.60 8.31 2q8pA1 GLU 233 HA -0.04 0.12 0.39 -0.75 4.29 4.01 2q8pA1 GLU 233 HB2 -0.05 0.03 -0.01 -0.04 2.09 2.02 2q8pA1 GLU 233 HB3 -0.05 0.06 0.08 -0.04 1.99 2.04 2q8pA1 GLU 233 HG2 -0.08 0.06 0.06 -0.04 2.34 2.33 2q8pA1 GLU 233 HG3 -0.10 0.01 0.11 -0.04 2.34 2.31 2q8pA1 GLU 234 H -0.05 0.10 -0.11 -0.55 8.60 8.00 2q8pA1 GLU 234 HA -0.03 0.10 0.47 -0.75 4.29 4.08 2q8pA1 GLU 234 HB2 -0.03 0.02 0.05 -0.04 2.09 2.09 2q8pA1 GLU 234 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.92 2q8pA1 GLU 234 HG2 -0.04 0.04 -0.31 -0.04 2.34 1.98 2q8pA1 GLU 234 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.28 2q8pA1 VAL 235 H -0.04 0.01 -0.44 -0.55 8.24 7.22 2q8pA1 VAL 235 HA -0.15 0.08 0.30 -0.75 4.13 3.62 2q8pA1 VAL 235 HB 0.00 0.01 0.08 -0.04 2.12 2.17 2q8pA1 VAL 235 HG13 -0.12 0.03 -0.10 -0.04 0.97 0.75 2q8pA1 VAL 235 HG23 -0.04 0.00 -0.21 -0.04 0.95 0.67 2q8pA1 LYS 236 H 0.00 0.44 -0.15 -0.55 8.42 8.16 2q8pA1 LYS 236 HA 0.16 0.09 0.30 -0.75 4.32 4.12 2q8pA1 LYS 236 HB2 0.02 0.06 0.07 -0.04 1.87 1.98 2q8pA1 LYS 236 HB3 0.00 -0.02 -0.05 -0.04 1.79 1.68 2q8pA1 LYS 236 HG2 0.01 0.00 0.02 -0.04 1.46 1.46 2q8pA1 LYS 236 HG3 0.03 0.02 -0.05 -0.04 1.46 1.42 2q8pA1 LYS 236 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.53 2q8pA1 LYS 236 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.56 2q8pA1 LYS 236 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2q8pA1 LYS 236 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2q8pA1 LYS 237 H -0.02 0.31 -0.33 -0.55 8.42 7.83 2q8pA1 LYS 237 HA -0.01 0.06 0.43 -0.75 4.32 4.05 2q8pA1 LYS 237 HB2 -0.01 -0.06 0.11 -0.04 1.87 1.87 2q8pA1 LYS 237 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.79 2q8pA1 LYS 237 HG2 -0.02 0.17 0.17 -0.04 1.46 1.73 2q8pA1 LYS 237 HG3 -0.02 0.15 0.12 -0.04 1.46 1.67 2q8pA1 LYS 237 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.60 2q8pA1 LYS 237 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 2q8pA1 LYS 237 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 2q8pA1 LYS 237 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2q8pA1 PHE 239 HA -0.11 -0.12 0.28 -0.75 4.62 3.91 2q8pA1 PHE 239 HB2 -0.18 0.10 0.06 -0.04 3.15 3.09 2q8pA1 PHE 239 HB3 -0.40 -0.04 -0.13 -0.04 3.06 2.45 2q8pA1 PHE 239 HD2 -0.24 -0.06 -0.11 -0.04 7.28 6.82 2q8pA1 PHE 239 HE2 -0.28 0.06 -0.17 -0.04 7.38 6.95 2q8pA1 PHE 239 HZ -0.02 0.12 -0.57 -0.04 7.32 6.81 2q8pA1 GLN 240 H 0.03 0.53 -1.07 -0.55 8.47 7.43 2q8pA1 GLN 240 HA -0.05 0.01 0.35 -0.75 4.36 3.91 2q8pA1 GLN 240 HB2 -0.01 0.25 0.21 -0.04 2.15 2.56 2q8pA1 GLN 240 HB3 0.00 -0.02 0.03 -0.04 2.02 2.00 2q8pA1 GLN 240 HG2 -0.02 -0.06 -0.02 -0.04 2.40 2.26 2q8pA1 GLN 240 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.29 2q8pA1 GLN 240 HE21 -0.12 -0.01 -0.06 -0.04 6.97 6.74 2q8pA1 GLN 240 HE22 -0.13 -0.04 -0.05 -0.04 7.69 7.44 2q8pA1 LYS 241 H 0.03 0.64 0.28 -0.55 8.42 8.82 2q8pA1 LYS 241 HA 0.05 0.04 0.52 -0.75 4.32 4.18 2q8pA1 LYS 241 HB2 0.03 0.07 0.13 -0.04 1.87 2.05 2q8pA1 LYS 241 HB3 0.04 0.03 0.04 -0.04 1.79 1.86 2q8pA1 LYS 241 HG2 0.06 -0.03 -0.18 -0.04 1.46 1.27 2q8pA1 LYS 241 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 2q8pA1 LYS 241 HD2 0.02 0.00 0.00 -0.04 1.69 1.68 2q8pA1 LYS 241 HD3 0.03 0.02 -0.04 -0.04 1.68 1.64 2q8pA1 LYS 241 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2q8pA1 LYS 241 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2q8pA1 GLU 242 H 0.11 0.21 -0.22 -0.55 8.60 8.15 2q8pA1 GLU 242 HA 0.18 -0.00 0.49 -0.75 4.29 4.20 2q8pA1 GLU 242 HB2 0.22 -0.02 0.06 -0.04 2.09 2.31 2q8pA1 GLU 242 HB3 0.21 0.17 0.11 -0.04 1.99 2.43 2q8pA1 GLU 242 HG2 0.24 0.01 -0.03 -0.04 2.34 2.52 2q8pA1 GLU 242 HG3 0.14 0.04 -0.34 -0.04 2.34 2.15 2q8pA1 PHE 243 H 0.24 0.59 -0.20 -0.55 8.34 8.42 2q8pA1 PHE 243 HA -0.14 0.01 0.41 -0.75 4.62 4.14 2q8pA1 PHE 243 HB2 -0.21 0.18 0.10 -0.04 3.15 3.18 2q8pA1 PHE 243 HB3 -0.17 -0.01 -0.02 -0.04 3.06 2.81 2q8pA1 PHE 243 HD2 -0.45 0.02 -0.04 -0.04 7.28 6.77 2q8pA1 PHE 243 HE2 -0.91 -0.03 -0.07 -0.04 7.38 6.33 2q8pA1 PHE 243 HZ -1.37 -0.03 -0.09 -0.04 7.32 5.79 2q8pA1 LYS 244 H 0.13 0.24 -0.32 -0.55 8.42 7.92 2q8pA1 LYS 244 HA 0.08 0.09 0.63 -0.75 4.32 4.37 2q8pA1 LYS 244 HB2 0.06 0.05 0.16 -0.04 1.87 2.10 2q8pA1 LYS 244 HB3 0.05 -0.07 -0.00 -0.04 1.79 1.72 2q8pA1 LYS 244 HG2 0.04 -0.04 0.01 -0.04 1.46 1.43 2q8pA1 LYS 244 HG3 0.05 0.25 0.07 -0.04 1.46 1.78 2q8pA1 LYS 244 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.61 2q8pA1 LYS 244 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.61 2q8pA1 LYS 244 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2q8pA1 LYS 244 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2q8pA1 GLN 245 H 0.12 0.34 -0.15 -0.55 8.47 8.24 2q8pA1 GLN 245 HA 0.07 0.16 0.67 -0.75 4.36 4.50 2q8pA1 GLN 245 HB2 0.09 0.24 0.12 -0.04 2.15 2.56 2q8pA1 GLN 245 HB3 0.07 -0.09 -0.01 -0.04 2.02 1.95 2q8pA1 GLN 245 HG2 0.05 -0.04 0.01 -0.04 2.40 2.37 2q8pA1 GLN 245 HG3 0.05 -0.00 -0.14 -0.04 2.39 2.26 2q8pA1 GLN 245 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.91 2q8pA1 GLN 245 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 2q8pA1 ASN 246 H 0.20 0.62 0.07 -0.55 8.53 8.88 2q8pA1 ASN 246 HA 0.08 0.07 0.88 -0.75 4.76 5.04 2q8pA1 ASN 246 HB2 0.20 -0.01 0.11 -0.04 2.88 3.14 2q8pA1 ASN 246 HB3 0.38 0.16 0.19 -0.04 2.79 3.47 2q8pA1 ASN 246 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 2q8pA1 ASN 246 HD22 0.25 0.05 0.01 -0.04 7.74 8.01 2q8pA1 ASP 247 H 0.03 0.15 0.15 -0.55 8.40 8.19 2q8pA1 ASP 247 HA 0.05 0.16 0.09 -0.75 4.63 4.17 2q8pA1 ASP 247 HB2 0.03 -0.04 0.12 -0.04 2.71 2.78 2q8pA1 ASP 247 HB3 0.09 0.01 -0.01 -0.04 2.70 2.74 2q8pA1 ILE 248 H -0.13 0.04 -0.29 -0.55 8.25 7.32 2q8pA1 ILE 248 HA 0.04 0.07 0.29 -0.75 4.18 3.82 2q8pA1 ILE 248 HB -0.24 0.05 -0.03 -0.04 1.89 1.63 2q8pA1 ILE 248 HG12 -0.45 -0.06 -0.04 -0.04 1.49 0.90 2q8pA1 ILE 248 HG13 -1.34 0.05 -0.07 -0.04 1.21 -0.19 2q8pA1 ILE 248 HG23 -0.14 -0.01 0.00 -0.04 0.93 0.74 2q8pA1 ILE 248 HD13 -0.95 0.01 -0.08 -0.04 0.88 -0.19 2q8pA1 TRP 249 H -0.21 0.36 -0.26 -0.55 7.97 7.32 2q8pA1 TRP 249 HA -0.13 0.01 0.28 -0.75 4.62 4.02 2q8pA1 TRP 249 HB2 -0.34 0.26 0.10 -0.04 3.23 3.21 2q8pA1 TRP 249 HB3 -0.63 -0.02 0.03 -0.04 3.23 2.57 2q8pA1 TRP 249 HD1 -0.31 0.28 0.07 -0.04 7.22 7.22 2q8pA1 TRP 249 HE1 -0.16 -0.04 -0.07 -0.04 10.20 9.88 2q8pA1 TRP 249 HE3 -1.18 -0.01 -0.02 -0.04 7.59 6.34 2q8pA1 TRP 249 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.33 2q8pA1 TRP 249 HZ3 -0.93 -0.01 -0.06 -0.04 7.13 6.09 2q8pA1 TRP 249 HH2 -0.13 -0.01 -0.06 -0.04 7.19 6.94 2q8pA1 LYS 250 H 0.06 0.26 -0.14 -0.55 8.42 8.05 2q8pA1 LYS 250 HA 0.04 0.06 0.36 -0.75 4.32 4.03 2q8pA1 LYS 250 HB2 -0.11 -0.02 0.07 -0.04 1.87 1.76 2q8pA1 LYS 250 HB3 -0.04 0.04 0.10 -0.04 1.79 1.84 2q8pA1 LYS 250 HG2 -0.30 0.29 0.10 -0.04 1.46 1.51 2q8pA1 LYS 250 HG3 -0.92 0.00 -0.18 -0.04 1.46 0.32 2q8pA1 LYS 250 HD2 -0.36 -0.05 -0.03 -0.04 1.69 1.20 2q8pA1 LYS 250 HD3 -0.17 -0.02 -0.01 -0.04 1.68 1.44 2q8pA1 LYS 250 HE2 -0.04 -0.05 0.00 -0.04 2.99 2.87 2q8pA1 LYS 250 HE3 -0.04 0.06 0.01 -0.04 2.99 2.98 2q8pA1 HIS 251 H 0.05 0.21 -0.38 -0.55 8.41 7.75 2q8pA1 HIS 251 HA 0.03 0.06 0.42 -0.75 4.63 4.39 2q8pA1 HIS 251 HB2 -0.02 0.19 0.08 -0.04 3.26 3.47 2q8pA1 HIS 251 HB3 -0.06 -0.05 0.08 -0.04 3.20 3.13 2q8pA1 HIS 251 HD2 -0.01 -0.00 -0.01 -0.04 6.97 6.90 2q8pA1 HIS 251 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 2q8pA1 PHE 252 H 0.45 0.34 -0.23 -0.55 8.34 8.34 2q8pA1 PHE 252 HA 0.05 0.07 0.61 -0.75 4.62 4.60 2q8pA1 PHE 252 HB2 0.19 0.24 0.19 -0.04 3.15 3.72 2q8pA1 PHE 252 HB3 0.14 -0.19 -0.01 -0.04 3.06 2.96 2q8pA1 PHE 252 HD2 0.04 0.07 0.01 -0.04 7.28 7.36 2q8pA1 PHE 252 HE2 -0.20 -0.09 -0.10 -0.04 7.38 6.95 2q8pA1 PHE 252 HZ -0.18 0.06 0.04 -0.04 7.32 7.20 2q8pA1 LYS 253 H 0.06 0.19 0.19 -0.55 8.42 8.31 2q8pA1 LYS 253 HA 0.06 0.09 0.46 -0.75 4.32 4.17 2q8pA1 LYS 253 HB2 0.03 0.00 0.09 -0.04 1.87 1.94 2q8pA1 LYS 253 HB3 0.02 0.03 0.12 -0.04 1.79 1.92 2q8pA1 LYS 253 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 2q8pA1 LYS 253 HG3 0.07 0.11 -0.21 -0.04 1.46 1.39 2q8pA1 LYS 253 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 2q8pA1 LYS 253 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2q8pA1 LYS 253 HE2 0.02 0.02 -0.20 -0.04 2.99 2.78 2q8pA1 LYS 253 HE3 0.04 0.03 -0.18 -0.04 2.99 2.85 2q8pA1 ALA 254 H 0.20 0.13 -0.18 -0.55 8.40 8.00 2q8pA1 ALA 254 HA 0.08 0.23 0.42 -0.75 4.34 4.32 2q8pA1 ALA 254 HB3 0.14 0.03 -0.28 -0.04 1.41 1.25 2q8pA1 VAL 255 H 0.18 0.18 -0.42 -0.55 8.24 7.63 2q8pA1 VAL 255 HA 0.02 0.01 0.43 -0.75 4.13 3.83 2q8pA1 VAL 255 HB 0.18 0.30 0.14 -0.04 2.12 2.69 2q8pA1 VAL 255 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.85 2q8pA1 VAL 255 HG23 0.23 -0.04 -0.02 -0.04 0.95 1.07 2q8pA1 LYS 256 H 0.06 0.46 -0.01 -0.55 8.42 8.38 2q8pA1 LYS 256 HA -0.01 0.02 0.46 -0.75 4.32 4.04 2q8pA1 LYS 256 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 2q8pA1 LYS 256 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.71 2q8pA1 LYS 256 HG2 0.01 -0.11 0.05 -0.04 1.46 1.36 2q8pA1 LYS 256 HG3 0.03 0.10 0.09 -0.04 1.46 1.64 2q8pA1 LYS 256 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 2q8pA1 LYS 256 HD3 0.07 0.16 -0.58 -0.04 1.68 1.29 2q8pA1 LYS 256 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2q8pA1 LYS 256 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.87 2q8pA1 ASN 257 H -0.07 0.38 -0.46 -0.55 8.53 7.83 2q8pA1 ASN 257 HA -0.14 0.12 0.74 -0.75 4.76 4.72 2q8pA1 ASN 257 HB2 -0.22 0.07 0.07 -0.04 2.88 2.76 2q8pA1 ASN 257 HB3 -0.31 -0.05 0.15 -0.04 2.79 2.54 2q8pA1 ASN 257 HD21 0.01 -0.12 -0.01 -0.04 7.03 6.87 2q8pA1 ASN 257 HD22 0.03 0.02 -0.08 -0.04 7.74 7.67 2q8pA1 ASN 258 H -0.15 0.36 -0.45 -0.55 8.53 7.74 2q8pA1 ASN 258 HA -0.16 0.00 0.36 -0.75 4.76 4.21 2q8pA1 ASN 258 HB2 -0.15 0.10 -0.09 -0.04 2.88 2.70 2q8pA1 ASN 258 HB3 -0.10 -0.06 0.24 -0.04 2.79 2.83 2q8pA1 ASN 258 HD21 -0.06 -0.05 0.03 -0.04 7.03 6.92 2q8pA1 ASN 258 HD22 -0.09 -0.02 0.07 -0.04 7.74 7.67 2q8pA1 HIS 259 H -0.21 0.77 -0.04 -0.55 8.41 8.39 2q8pA1 HIS 259 HA -0.65 0.21 0.88 -0.75 4.63 4.32 2q8pA1 HIS 259 HB2 -0.09 0.07 0.26 -0.04 3.26 3.46 2q8pA1 HIS 259 HB3 -0.09 -0.11 0.27 -0.04 3.20 3.23 2q8pA1 HIS 259 HD2 -0.01 0.04 0.05 -0.04 6.97 7.00 2q8pA1 HIS 259 HE1 0.03 -0.09 0.01 -0.04 7.75 7.66 2q8pA1 VAL 260 H -0.37 0.18 -0.20 -0.55 8.24 7.29 2q8pA1 VAL 260 HA -0.30 0.23 0.94 -0.75 4.13 4.24 2q8pA1 VAL 260 HB -0.29 -0.00 0.06 -0.04 2.12 1.85 2q8pA1 VAL 260 HG13 -0.56 -0.01 -0.22 -0.04 0.97 0.13 2q8pA1 VAL 260 HG23 -0.07 0.01 -0.21 -0.04 0.95 0.64 2q8pA1 TYR 261 H -0.18 0.69 0.27 -0.55 8.29 8.51 2q8pA1 TYR 261 HA -0.13 0.15 0.83 -0.75 4.56 4.66 2q8pA1 TYR 261 HB2 -0.12 -0.04 0.07 -0.04 3.06 2.93 2q8pA1 TYR 261 HB3 -0.13 0.01 -0.10 -0.04 2.98 2.72 2q8pA1 TYR 261 HD2 -0.04 -0.02 -0.12 -0.04 7.15 6.93 2q8pA1 TYR 261 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.76 2q8pA1 ASP 262 H -0.04 0.20 0.13 -0.55 8.40 8.13 2q8pA1 ASP 262 HA -0.19 0.26 0.95 -0.75 4.63 4.89 2q8pA1 ASP 262 HB2 -0.08 -0.04 0.16 -0.04 2.71 2.70 2q8pA1 ASP 262 HB3 -0.08 0.02 0.01 -0.04 2.70 2.61 2q8pA1 LEU 263 H -0.11 0.68 0.26 -0.55 8.37 8.65 2q8pA1 LEU 263 HA -0.10 0.10 0.65 -0.75 4.35 4.24 2q8pA1 LEU 263 HB2 -0.16 0.04 -0.03 -0.04 1.64 1.45 2q8pA1 LEU 263 HB3 -0.43 -0.00 -0.02 -0.04 1.64 1.14 2q8pA1 LEU 263 HG -0.24 0.01 -0.16 -0.04 1.64 1.21 2q8pA1 LEU 263 HD13 -0.89 -0.01 -0.11 -0.04 0.93 -0.12 2q8pA1 LEU 263 HD23 -0.41 0.01 -0.19 -0.04 0.89 0.26 2q8pA1 GLU 264 H 0.15 0.13 0.11 -0.55 8.60 8.44 2q8pA1 GLU 264 HA 0.09 0.06 0.51 -0.75 4.29 4.19 2q8pA1 GLU 264 HB2 0.18 0.03 0.08 -0.04 2.09 2.33 2q8pA1 GLU 264 HB3 0.10 -0.03 -0.02 -0.04 1.99 2.00 2q8pA1 GLU 264 HG2 0.07 0.04 0.04 -0.04 2.34 2.44 2q8pA1 GLU 264 HG3 0.07 0.02 0.04 -0.04 2.34 2.43 2q8pA1 GLU 265 H 0.12 0.12 0.13 -0.55 8.60 8.42 2q8pA1 GLU 265 HA 0.19 0.37 0.22 -0.75 4.29 4.32 2q8pA1 GLU 265 HB2 0.14 0.09 0.11 -0.04 2.09 2.38 2q8pA1 GLU 265 HB3 0.15 -0.11 -0.00 -0.04 1.99 1.99 2q8pA1 GLU 265 HG2 0.16 -0.12 -0.08 -0.04 2.34 2.27 2q8pA1 GLU 265 HG3 0.19 0.29 0.15 -0.04 2.34 2.93 2q8pA1 VAL 266 H 0.11 0.08 -0.48 -0.55 8.24 7.40 2q8pA1 VAL 266 HA 0.06 0.22 0.95 -0.75 4.13 4.61 2q8pA1 VAL 266 HB 0.06 -0.00 0.12 -0.04 2.12 2.26 2q8pA1 VAL 266 HG13 0.02 0.01 -0.05 -0.04 0.97 0.90 2q8pA1 VAL 266 HG23 0.08 -0.01 -0.12 -0.04 0.95 0.86 2q8pA1 PRO 267 HA -0.06 -0.03 0.19 -0.51 4.44 4.04 2q8pA1 PRO 267 HB2 -0.39 -0.00 -0.02 -0.04 2.28 1.82 2q8pA1 PRO 267 HB3 -0.15 -0.00 -0.04 -0.04 2.02 1.79 2q8pA1 PRO 267 HG2 -0.98 0.05 -0.10 -0.04 2.03 0.96 2q8pA1 PRO 267 HG3 -0.19 0.04 -0.07 -0.04 2.03 1.77 2q8pA1 PRO 267 HD2 0.11 0.15 0.03 -0.04 3.68 3.93 2q8pA1 PRO 267 HD3 0.02 0.29 0.92 -0.04 3.65 4.84 2q8pA1 PHE 268 H 0.14 0.46 -0.32 -0.55 8.34 8.06 2q8pA1 PHE 268 HA 0.13 0.07 0.72 -0.75 4.62 4.78 2q8pA1 PHE 268 HB2 0.05 0.15 -0.05 -0.04 3.15 3.26 2q8pA1 PHE 268 HB3 0.05 -0.03 -0.00 -0.04 3.06 3.03 2q8pA1 PHE 268 HD2 -0.03 0.04 -0.04 -0.04 7.28 7.21 2q8pA1 PHE 268 HE2 -0.07 0.03 -0.03 -0.04 7.38 7.26 2q8pA1 PHE 268 HZ -0.09 0.03 -0.05 -0.04 7.32 7.17 2q8pA1 GLY 269 H 0.27 0.19 -0.05 -0.55 8.43 8.30 2q8pA1 GLY 269 HA2 0.21 0.19 0.55 -0.51 4.01 4.45 2q8pA1 GLY 269 HA3 0.18 -0.08 0.33 -0.51 4.01 3.93 2q8pA1 ILE 270 H 0.16 0.07 0.17 -0.55 8.25 8.10 2q8pA1 ILE 270 HA 0.20 0.14 0.48 -0.75 4.18 4.25 2q8pA1 ILE 270 HB -0.14 0.06 0.07 -0.04 1.89 1.83 2q8pA1 ILE 270 HG12 -0.07 -0.06 0.03 -0.04 1.49 1.35 2q8pA1 ILE 270 HG13 -0.33 0.03 0.03 -0.04 1.21 0.90 2q8pA1 ILE 270 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.79 2q8pA1 ILE 270 HD13 -0.82 0.01 -0.05 -0.04 0.88 -0.02 2q8pA1 THR 271 H 0.13 0.11 -0.01 -0.55 8.28 7.95 2q8pA1 THR 271 HA 0.17 0.12 0.73 -0.75 4.39 4.66 2q8pA1 THR 271 HB 0.15 0.03 0.21 -0.04 4.32 4.66 2q8pA1 THR 271 HG23 0.08 -0.03 -0.11 -0.04 1.22 1.13 2q8pA1 ALA 272 H -0.11 0.78 0.27 -0.55 8.40 8.80 2q8pA1 ALA 272 HA -2.22 0.07 0.47 -0.75 4.34 1.90 2q8pA1 ALA 272 HB3 -0.32 -0.03 -0.07 -0.04 1.41 0.95 2q8pA1 ASN 273 H -0.33 0.30 0.22 -0.55 8.53 8.17 2q8pA1 ASN 273 HA 0.10 0.16 0.52 -0.75 4.76 4.79 2q8pA1 ASN 273 HB2 -0.03 0.13 -0.23 -0.04 2.88 2.71 2q8pA1 ASN 273 HB3 -0.01 -0.05 -0.02 -0.04 2.79 2.67 2q8pA1 ASN 273 HD21 -0.00 0.11 -0.09 -0.04 7.03 7.00 2q8pA1 ASN 273 HD22 0.00 0.01 -0.05 -0.04 7.74 7.66 2q8pA1 VAL 274 H 0.05 0.31 0.16 -0.55 8.24 8.21 2q8pA1 VAL 274 HA 0.03 0.11 0.44 -0.75 4.13 3.95 2q8pA1 VAL 274 HB 0.03 0.02 0.19 -0.04 2.12 2.32 2q8pA1 VAL 274 HG13 0.06 0.03 0.09 -0.04 0.97 1.11 2q8pA1 VAL 274 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 2q8pA1 ASP 275 H 0.01 0.07 -0.46 -0.55 8.40 7.48 2q8pA1 ASP 275 HA 0.02 0.17 0.76 -0.75 4.63 4.83 2q8pA1 ASP 275 HB2 -0.02 -0.00 0.16 -0.04 2.71 2.81 2q8pA1 ASP 275 HB3 0.00 0.06 0.03 -0.04 2.70 2.75 2q8pA1 ALA 276 H 0.04 0.34 -0.37 -0.55 8.40 7.85 2q8pA1 ALA 276 HA 0.12 0.05 0.53 -0.75 4.34 4.29 2q8pA1 ALA 276 HB3 0.12 0.02 0.08 -0.04 1.41 1.58 2q8pA1 ASP 277 H 0.03 0.13 -0.22 -0.55 8.40 7.79 2q8pA1 ASP 277 HA -0.04 0.11 0.47 -0.75 4.63 4.42 2q8pA1 ASP 277 HB2 0.00 0.06 0.00 -0.04 2.71 2.73 2q8pA1 ASP 277 HB3 -0.10 0.00 0.07 -0.04 2.70 2.63 2q8pA1 LYS 278 H -0.00 0.04 -0.20 -0.55 8.42 7.71 2q8pA1 LYS 278 HA -0.01 0.07 0.42 -0.75 4.32 4.05 2q8pA1 LYS 278 HB2 -0.07 0.10 0.09 -0.04 1.87 1.95 2q8pA1 LYS 278 HB3 -0.04 -0.00 -0.01 -0.04 1.79 1.70 2q8pA1 LYS 278 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 2q8pA1 LYS 278 HG3 0.00 -0.06 0.06 -0.04 1.46 1.42 2q8pA1 LYS 278 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 2q8pA1 LYS 278 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 2q8pA1 LYS 278 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2q8pA1 LYS 278 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 2q8pA1 ALA 279 H -0.12 0.32 -0.16 -0.55 8.40 7.90 2q8pA1 ALA 279 HA -0.56 -0.01 0.15 -0.75 4.34 3.17 2q8pA1 ALA 279 HB3 -0.34 0.01 0.04 -0.04 1.41 1.08 2q8pA1 THR 281 HA 0.04 -0.06 0.35 -0.75 4.39 3.96 2q8pA1 THR 281 HB 0.01 0.01 0.11 -0.04 4.32 4.41 2q8pA1 THR 281 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.13 2q8pA1 GLN 282 H 0.04 0.74 -0.52 -0.55 8.47 8.19 2q8pA1 GLN 282 HA 0.04 0.00 0.40 -0.75 4.36 4.05 2q8pA1 GLN 282 HB2 0.18 0.10 0.08 -0.04 2.15 2.47 2q8pA1 GLN 282 HB3 0.17 -0.08 -0.03 -0.04 2.02 2.04 2q8pA1 GLN 282 HG2 0.05 -0.06 0.00 -0.04 2.40 2.35 2q8pA1 GLN 282 HG3 0.03 0.14 0.04 -0.04 2.39 2.55 2q8pA1 GLN 282 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 2q8pA1 GLN 282 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 2q8pA1 LEU 283 H 0.10 0.62 0.25 -0.55 8.37 8.80 2q8pA1 LEU 283 HA -0.32 0.02 0.51 -0.75 4.35 3.80 2q8pA1 LEU 283 HB2 0.11 0.09 0.10 -0.04 1.64 1.91 2q8pA1 LEU 283 HB3 -0.15 0.03 -0.01 -0.04 1.64 1.47 2q8pA1 LEU 283 HG -1.26 0.03 -0.16 -0.04 1.64 0.22 2q8pA1 LEU 283 HD13 -0.46 -0.02 -0.05 -0.04 0.93 0.37 2q8pA1 LEU 283 HD23 -0.06 0.01 -0.27 -0.04 0.89 0.52 2q8pA1 TYR 284 H 0.05 0.16 -0.19 -0.55 8.29 7.76 2q8pA1 TYR 284 HA -0.03 0.15 0.50 -0.75 4.56 4.44 2q8pA1 TYR 284 HB2 0.02 -0.03 0.11 -0.04 3.06 3.12 2q8pA1 TYR 284 HB3 0.01 0.11 0.13 -0.04 2.98 3.19 2q8pA1 TYR 284 HD2 0.12 0.08 -0.05 -0.04 7.15 7.26 2q8pA1 TYR 284 HE2 -0.05 -0.00 -0.11 -0.04 6.85 6.64 2q8pA1 ASP 285 H 0.08 0.42 -0.23 -0.55 8.40 8.11 2q8pA1 ASP 285 HA -0.00 0.14 0.42 -0.75 4.63 4.44 2q8pA1 ASP 285 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 2q8pA1 ASP 285 HB3 0.01 -0.07 0.03 -0.04 2.70 2.63 2q8pA1 LEU 286 H -0.18 0.36 -0.24 -0.55 8.37 7.76 2q8pA1 LEU 286 HA -0.21 0.01 0.50 -0.75 4.35 3.89 2q8pA1 LEU 286 HB2 -0.28 -0.02 0.07 -0.04 1.64 1.37 2q8pA1 LEU 286 HB3 -0.37 0.09 0.14 -0.04 1.64 1.45 2q8pA1 LEU 286 HG -0.44 0.02 -0.24 -0.04 1.64 0.93 2q8pA1 LEU 286 HD13 -1.03 -0.01 -0.01 -0.04 0.93 -0.16 2q8pA1 LEU 286 HD23 -0.47 -0.03 -0.09 -0.04 0.89 0.26 2q8pA1 PHE 287 H -0.26 0.53 -0.14 -0.55 8.34 7.92 2q8pA1 PHE 287 HA -0.39 -0.05 0.38 -0.75 4.62 3.81 2q8pA1 PHE 287 HB2 -0.46 0.18 0.15 -0.04 3.15 2.97 2q8pA1 PHE 287 HB3 -0.99 -0.04 -0.03 -0.04 3.06 1.96 2q8pA1 PHE 287 HD2 -0.12 0.11 -0.23 -0.04 7.28 6.99 2q8pA1 PHE 287 HE2 -0.04 -0.03 -0.12 -0.04 7.38 7.16 2q8pA1 PHE 287 HZ -0.03 -0.12 -0.12 -0.04 7.32 7.00 2q8pA1 TYR 288 H -0.20 0.46 -0.35 -0.55 8.29 7.64 2q8pA1 TYR 288 HA -0.11 0.03 0.83 -0.75 4.56 4.55 2q8pA1 TYR 288 HB2 -0.54 0.07 0.14 -0.04 3.06 2.69 2q8pA1 TYR 288 HB3 -0.18 -0.09 0.03 -0.04 2.98 2.70 2q8pA1 TYR 288 HD2 -0.56 0.01 0.04 -0.04 7.15 6.60 2q8pA1 TYR 288 HE2 -0.02 0.17 0.08 -0.04 6.85 7.04 2q8pA1 LYS 289 H -0.03 0.10 -0.05 -0.55 8.42 7.90 2q8pA1 LYS 289 HA 0.01 0.08 0.31 -0.75 4.32 3.97 2q8pA1 LYS 289 HB2 -0.01 -0.13 0.08 -0.04 1.87 1.77 2q8pA1 LYS 289 HB3 -0.03 0.34 0.05 -0.04 1.79 2.11 2q8pA1 LYS 289 HG2 -0.09 0.19 -0.29 -0.04 1.46 1.23 2q8pA1 LYS 289 HG3 -0.03 -0.09 -0.01 -0.04 1.46 1.28 2q8pA1 LYS 289 HD2 -0.03 -0.13 0.00 -0.04 1.69 1.49 2q8pA1 LYS 289 HD3 -0.08 0.07 -0.01 -0.04 1.68 1.62 2q8pA1 LYS 289 HE2 -0.14 -0.11 0.01 -0.04 2.99 2.71 2q8pA1 LYS 289 HE3 -0.16 0.27 0.06 -0.04 2.99 3.12