============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. HIS 2 0.900 20.839 89.535 18.968 -99.200 -91.000 HIS 9 0.900 22.315 73.037 5.761 -99.200 -91.000 HIS 10 0.900 25.282 72.179 10.641 -99.200 -91.000 TRP 11 1.040 16.504 76.495 13.593 -99.200 -91.000 TRP6 11 1.020 15.621 75.533 15.570 -99.200 -91.000 HIS 12 0.900 15.905 73.302 6.515 -99.200 -91.000 TRP 14 1.040 17.591 68.943 16.315 -99.200 -91.000 TRP6 14 1.020 15.803 69.998 17.433 -99.200 -91.000 TYR 18 0.840 15.422 64.687 16.096 -99.200 -91.000 TYR 22 0.840 9.830 75.043 16.483 -99.200 -91.000 TRP 35 1.040 19.002 72.829 17.831 -99.200 -91.000 TRP6 35 1.020 20.611 73.832 16.425 -99.200 -91.000 PHE 41 1.000 24.822 70.502 29.735 -99.200 -91.000 HIS 45 0.900 28.468 64.820 29.048 -99.200 -91.000 HIS 49 0.900 31.963 59.643 26.215 -99.200 -91.000 HIS 54 0.900 31.351 63.718 31.935 -99.200 -91.000 TYR 56 0.840 26.353 60.972 31.230 -99.200 -91.000 HIS 62 0.900 12.064 63.330 21.648 -99.200 -91.000 TRP 84 1.040 5.458 59.592 56.925 -99.200 -91.000 TRP6 84 1.020 6.929 61.314 56.233 -99.200 -91.000 TYR 90 0.840 10.854 41.741 47.529 -99.200 -91.000 TRP 98 1.040 12.822 41.076 34.159 -99.200 -91.000 TRP6 98 1.020 11.905 38.918 34.466 -99.200 -91.000 TYR 109 0.840 6.870 61.433 21.462 -99.200 -91.000 TRP 117 1.040 0.848 59.630 36.330 -99.200 -91.000 TRP6 117 1.020 -1.188 58.435 36.539 -99.200 -91.000 PHE 119 1.000 2.953 56.392 28.498 -99.200 -91.000 TYR 152 0.840 -8.179 54.846 42.466 -99.200 -91.000 PHE 161 1.000 4.524 56.841 43.751 -99.200 -91.000 PHE 166 1.000 1.698 49.219 39.903 -99.200 -91.000 TYR 168 0.840 -8.533 52.522 37.400 -99.200 -91.000 TYR 181 0.840 -9.289 54.271 27.752 -99.200 -91.000 TYR 183 0.840 -0.184 59.113 26.290 -99.200 -91.000 TYR 192 0.840 -12.283 48.850 32.646 -99.200 -91.000 TYR 196 0.840 -13.197 45.999 23.047 -99.200 -91.000 TYR 204 0.840 0.358 48.769 45.756 -99.200 -91.000 TYR 209 0.840 15.671 56.230 51.139 -99.200 -91.000 HIS 233 0.900 19.746 66.805 37.686 -99.200 -91.000 PHE 236 1.000 16.700 60.784 32.914 -99.200 -91.000 PHE 237 1.000 15.264 67.259 31.300 -99.200 -91.000 TYR 239 0.840 21.634 57.698 28.383 -99.200 -91.000 TYR 244 0.840 22.131 60.728 33.917 -99.200 -91.000 TYR 245 0.840 28.088 59.551 39.355 -99.200 -91.000 HIS 255 0.900 10.576 60.592 33.484 -99.200 -91.000 TYR 262 0.840 20.381 42.848 38.157 -99.200 -91.000 TYR 270 0.840 24.046 48.406 32.637 -99.200 -91.000 TRP 271 1.040 19.819 50.371 39.466 -99.200 -91.000 TRP6 271 1.020 19.145 48.237 40.225 -99.200 -91.000 TRP 277 1.040 10.583 61.180 28.320 -99.200 -91.000 TRP6 277 1.020 12.479 62.165 29.322 -99.200 -91.000 HIS 279 0.900 10.598 52.737 19.570 -99.200 -91.000 PHE 281 1.000 15.988 59.474 27.061 -99.200 -91.000 TYR 286 0.840 14.545 49.839 27.110 -99.200 -91.000 HIS 296 0.900 23.482 58.863 39.735 -99.200 -91.000 PHE 302 1.000 9.426 57.927 46.989 -99.200 -91.000 TYR 305 0.840 7.156 43.004 43.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c0yA1 LEU 3 HA -0.17 -0.03 0.14 -0.75 4.35 3.54 2c0yA1 LEU 3 HB2 -0.03 -0.22 0.19 -0.04 1.64 1.53 2c0yA1 LEU 3 HB3 -0.05 0.01 0.07 -0.04 1.64 1.63 2c0yA1 LEU 3 HG -0.04 -0.00 0.02 -0.04 1.64 1.57 2c0yA1 LEU 3 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 2c0yA1 LEU 3 HD23 -0.01 0.00 0.02 -0.04 0.89 0.87 2c0yA1 HIS 4 H 0.02 0.14 0.10 -0.55 8.41 8.13 2c0yA1 HIS 4 HA -0.03 0.15 0.98 -0.75 4.63 4.98 2c0yA1 HIS 4 HB2 -0.01 -0.03 0.10 -0.04 3.26 3.27 2c0yA1 HIS 4 HB3 -0.01 0.08 0.01 -0.04 3.20 3.24 2c0yA1 HIS 4 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.87 2c0yA1 HIS 4 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 2c0yA1 LYS 5 H 0.07 0.09 0.11 -0.55 8.42 8.14 2c0yA1 LYS 5 HA -0.01 0.12 0.43 -0.75 4.32 4.11 2c0yA1 LYS 5 HB2 -0.07 -0.02 -0.02 -0.04 1.87 1.71 2c0yA1 LYS 5 HB3 -0.08 0.05 0.02 -0.04 1.79 1.74 2c0yA1 LYS 5 HG2 0.02 -0.01 0.02 -0.04 1.46 1.46 2c0yA1 LYS 5 HG3 0.01 -0.04 -0.39 -0.04 1.46 1.00 2c0yA1 LYS 5 HD2 -0.08 -0.00 -0.11 -0.04 1.69 1.46 2c0yA1 LYS 5 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 2c0yA1 LYS 5 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2c0yA1 LYS 5 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 2c0yA1 ASP 6 H 0.03 0.16 0.10 -0.55 8.40 8.14 2c0yA1 ASP 6 HA 0.03 0.27 0.81 -0.75 4.63 4.99 2c0yA1 ASP 6 HB2 0.03 0.13 0.07 -0.04 2.71 2.90 2c0yA1 ASP 6 HB3 0.06 -0.05 0.20 -0.04 2.70 2.88 2c0yA1 PRO 7 HA 0.07 0.04 0.36 -0.51 4.44 4.40 2c0yA1 PRO 7 HB2 0.05 0.05 0.02 -0.04 2.28 2.35 2c0yA1 PRO 7 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 2c0yA1 PRO 7 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 2c0yA1 PRO 7 HG3 0.02 0.10 0.08 -0.04 2.03 2.18 2c0yA1 PRO 7 HD2 0.02 0.11 0.28 -0.04 3.68 4.05 2c0yA1 PRO 7 HD3 0.02 0.28 0.17 -0.04 3.65 4.08 2c0yA1 THR 8 H 0.06 0.13 -0.37 -0.55 8.28 7.56 2c0yA1 THR 8 HA 0.10 0.09 0.39 -0.75 4.39 4.22 2c0yA1 THR 8 HB 0.07 0.04 0.09 -0.04 4.32 4.48 2c0yA1 THR 8 HG23 0.04 0.01 0.02 -0.04 1.22 1.25 2c0yA1 LEU 9 H 0.14 0.66 -0.29 -0.55 8.37 8.33 2c0yA1 LEU 9 HA 0.27 0.17 0.84 -0.75 4.35 4.87 2c0yA1 LEU 9 HB2 0.22 0.15 0.13 -0.04 1.64 2.09 2c0yA1 LEU 9 HB3 0.54 -0.06 0.09 -0.04 1.64 2.17 2c0yA1 LEU 9 HG 0.13 0.01 0.02 -0.04 1.64 1.76 2c0yA1 LEU 9 HD13 0.05 0.02 -0.23 -0.04 0.93 0.73 2c0yA1 LEU 9 HD23 0.05 0.00 0.02 -0.04 0.89 0.93 2c0yA1 ASP 10 H 0.19 0.50 -0.21 -0.55 8.40 8.33 2c0yA1 ASP 10 HA 0.24 0.02 0.32 -0.75 4.63 4.46 2c0yA1 ASP 10 HB2 0.16 0.10 0.16 -0.04 2.71 3.09 2c0yA1 ASP 10 HB3 0.18 -0.01 -0.03 -0.04 2.70 2.79 2c0yA1 HIS 11 H 0.33 0.22 -0.18 -0.55 8.41 8.23 2c0yA1 HIS 11 HA 0.14 0.08 0.44 -0.75 4.63 4.54 2c0yA1 HIS 11 HB2 0.10 0.03 0.09 -0.04 3.26 3.44 2c0yA1 HIS 11 HB3 0.18 0.03 0.07 -0.04 3.20 3.43 2c0yA1 HIS 11 HD2 -0.15 0.02 -0.08 -0.04 6.97 6.72 2c0yA1 HIS 11 HE1 0.06 0.02 -0.01 -0.04 7.75 7.78 2c0yA1 HIS 12 H 0.49 0.18 -0.20 -0.55 8.41 8.33 2c0yA1 HIS 12 HA 0.05 0.06 0.48 -0.75 4.63 4.47 2c0yA1 HIS 12 HB2 0.44 0.09 0.14 -0.04 3.26 3.89 2c0yA1 HIS 12 HB3 0.47 0.01 0.02 -0.04 3.20 3.67 2c0yA1 HIS 12 HD2 0.19 0.02 0.02 -0.04 6.97 7.16 2c0yA1 HIS 12 HE1 0.20 0.02 0.01 -0.04 7.75 7.94 2c0yA1 TRP 13 H 0.33 0.58 -0.14 -0.55 7.97 8.19 2c0yA1 TRP 13 HA -1.20 0.04 0.40 -0.75 4.62 3.11 2c0yA1 TRP 13 HB2 -0.80 -0.01 0.03 -0.04 3.23 2.41 2c0yA1 TRP 13 HB3 -0.16 0.12 0.12 -0.04 3.23 3.27 2c0yA1 TRP 13 HD1 -0.03 0.03 -0.08 -0.04 7.22 7.10 2c0yA1 TRP 13 HE1 0.03 -0.04 -0.08 -0.04 10.20 10.07 2c0yA1 TRP 13 HE3 -2.53 0.02 0.00 -0.04 7.59 5.04 2c0yA1 TRP 13 HZ2 0.09 -0.01 -0.04 -0.04 7.44 7.44 2c0yA1 TRP 13 HZ3 -0.52 0.05 -0.13 -0.04 7.13 6.48 2c0yA1 TRP 13 HH2 0.07 -0.02 -0.22 -0.04 7.19 6.98 2c0yA1 HIS 14 H 0.15 0.47 -0.21 -0.55 8.41 8.27 2c0yA1 HIS 14 HA -0.37 0.01 0.45 -0.75 4.63 3.97 2c0yA1 HIS 14 HB2 -0.00 -0.02 0.11 -0.04 3.26 3.30 2c0yA1 HIS 14 HB3 -0.05 0.18 0.24 -0.04 3.20 3.52 2c0yA1 HIS 14 HD2 -0.05 0.03 -0.06 -0.04 6.97 6.84 2c0yA1 HIS 14 HE1 -0.06 0.01 -0.02 -0.04 7.75 7.63 2c0yA1 LEU 15 H -0.15 0.52 -0.07 -0.55 8.37 8.12 2c0yA1 LEU 15 HA -0.34 0.01 0.42 -0.75 4.35 3.69 2c0yA1 LEU 15 HB2 -0.09 0.10 0.19 -0.04 1.64 1.81 2c0yA1 LEU 15 HB3 -0.10 -0.03 0.03 -0.04 1.64 1.50 2c0yA1 LEU 15 HG -0.68 0.24 0.10 -0.04 1.64 1.26 2c0yA1 LEU 15 HD13 -0.41 -0.03 -0.04 -0.04 0.93 0.42 2c0yA1 LEU 15 HD23 -0.11 -0.01 0.01 -0.04 0.89 0.74 2c0yA1 TRP 16 H 0.13 0.57 -0.21 -0.55 7.97 7.91 2c0yA1 TRP 16 HA 0.08 0.03 0.39 -0.75 4.62 4.37 2c0yA1 TRP 16 HB2 0.37 0.04 0.11 -0.04 3.23 3.71 2c0yA1 TRP 16 HB3 -0.26 0.05 0.12 -0.04 3.23 3.10 2c0yA1 TRP 16 HD1 0.51 -0.02 0.04 -0.04 7.22 7.71 2c0yA1 TRP 16 HE1 0.18 0.43 -0.06 -0.04 10.20 10.72 2c0yA1 TRP 16 HE3 -0.56 0.05 -0.19 -0.04 7.59 6.85 2c0yA1 TRP 16 HZ2 0.03 0.15 -0.08 -0.04 7.44 7.51 2c0yA1 TRP 16 HZ3 0.17 -0.04 -0.14 -0.04 7.13 7.07 2c0yA1 TRP 16 HH2 0.21 -0.08 -0.19 -0.04 7.19 7.09 2c0yA1 LYS 17 H -0.33 0.52 -0.16 -0.55 8.42 7.90 2c0yA1 LYS 17 HA -0.48 -0.04 0.39 -0.75 4.32 3.43 2c0yA1 LYS 17 HB2 -0.55 0.12 0.19 -0.04 1.87 1.59 2c0yA1 LYS 17 HB3 -0.46 0.06 0.01 -0.04 1.79 1.35 2c0yA1 LYS 17 HG2 -0.72 -0.09 -0.01 -0.04 1.46 0.59 2c0yA1 LYS 17 HG3 -1.57 0.28 0.09 -0.04 1.46 0.22 2c0yA1 LYS 17 HD2 -0.40 -0.01 -0.07 -0.04 1.69 1.17 2c0yA1 LYS 17 HD3 -0.96 -0.08 -0.07 -0.04 1.68 0.53 2c0yA1 LYS 17 HE2 -1.24 -0.01 -0.18 -0.04 2.99 1.52 2c0yA1 LYS 17 HE3 -0.46 0.08 0.04 -0.04 2.99 2.61 2c0yA1 LYS 18 H -0.43 0.55 -0.13 -0.55 8.42 7.85 2c0yA1 LYS 18 HA -0.29 0.01 0.38 -0.75 4.32 3.67 2c0yA1 LYS 18 HB2 -0.45 -0.01 0.11 -0.04 1.87 1.48 2c0yA1 LYS 18 HB3 -0.35 0.10 0.14 -0.04 1.79 1.63 2c0yA1 LYS 18 HG2 -0.20 0.02 -0.12 -0.04 1.46 1.12 2c0yA1 LYS 18 HG3 -0.18 -0.04 0.03 -0.04 1.46 1.23 2c0yA1 LYS 18 HD2 -0.14 -0.04 -0.01 -0.04 1.69 1.45 2c0yA1 LYS 18 HD3 -0.17 0.02 -0.03 -0.04 1.68 1.46 2c0yA1 LYS 18 HE2 -0.12 0.02 -0.04 -0.04 2.99 2.81 2c0yA1 LYS 18 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 2c0yA1 THR 19 H -0.33 0.52 -0.19 -0.55 8.28 7.74 2c0yA1 THR 19 HA -0.35 -0.00 0.40 -0.75 4.39 3.69 2c0yA1 THR 19 HB -0.59 0.11 0.16 -0.04 4.32 3.96 2c0yA1 THR 19 HG23 -0.74 -0.03 -0.05 -0.04 1.22 0.36 2c0yA1 TYR 20 H -0.49 0.43 -0.19 -0.55 8.29 7.49 2c0yA1 TYR 20 HA -0.26 0.18 0.89 -0.75 4.56 4.62 2c0yA1 TYR 20 HB2 -0.79 0.02 0.05 -0.04 3.06 2.30 2c0yA1 TYR 20 HB3 -0.32 -0.08 0.15 -0.04 2.98 2.69 2c0yA1 TYR 20 HD2 -0.86 0.11 0.01 -0.04 7.15 6.37 2c0yA1 TYR 20 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.78 2c0yA1 GLY 21 H -0.28 0.35 -0.34 -0.55 8.43 7.61 2c0yA1 GLY 21 HA2 -0.21 0.02 0.28 -0.51 4.01 3.59 2c0yA1 GLY 21 HA3 -0.17 -0.02 0.36 -0.51 4.01 3.67 2c0yA1 LYS 22 H -0.34 0.41 -0.08 -0.55 8.42 7.86 2c0yA1 LYS 22 HA -0.28 0.05 0.42 -0.75 4.32 3.75 2c0yA1 LYS 22 HB2 -0.43 -0.08 0.09 -0.04 1.87 1.41 2c0yA1 LYS 22 HB3 -0.57 -0.08 -0.07 -0.04 1.79 1.03 2c0yA1 LYS 22 HG2 -0.47 0.06 -0.07 -0.04 1.46 0.94 2c0yA1 LYS 22 HG3 -0.27 -0.04 -0.07 -0.04 1.46 1.04 2c0yA1 LYS 22 HD2 0.14 -0.08 -0.05 -0.04 1.69 1.67 2c0yA1 LYS 22 HD3 -0.11 0.07 -0.08 -0.04 1.68 1.52 2c0yA1 LYS 22 HE2 -0.19 0.03 -0.01 -0.04 2.99 2.78 2c0yA1 LYS 22 HE3 -0.09 -0.05 -0.03 -0.04 2.99 2.77 2c0yA1 GLN 23 H -0.41 0.22 0.13 -0.55 8.47 7.86 2c0yA1 GLN 23 HA -0.34 0.11 0.71 -0.75 4.36 4.09 2c0yA1 GLN 23 HB2 -0.17 0.16 -0.18 -0.04 2.15 1.91 2c0yA1 GLN 23 HB3 -0.14 -0.03 0.12 -0.04 2.02 1.93 2c0yA1 GLN 23 HG2 -0.07 -0.00 -0.07 -0.04 2.40 2.22 2c0yA1 GLN 23 HG3 -0.08 -0.09 -0.25 -0.04 2.39 1.93 2c0yA1 GLN 23 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.85 2c0yA1 GLN 23 HE22 -0.04 -0.04 -0.08 -0.04 7.69 7.49 2c0yA1 TYR 24 H -0.16 0.22 0.01 -0.55 8.29 7.82 2c0yA1 TYR 24 HA 0.04 0.17 0.96 -0.75 4.56 4.97 2c0yA1 TYR 24 HB2 0.09 -0.02 0.17 -0.04 3.06 3.25 2c0yA1 TYR 24 HB3 0.08 -0.07 -0.01 -0.04 2.98 2.94 2c0yA1 TYR 24 HD2 0.13 0.01 -0.07 -0.04 7.15 7.18 2c0yA1 TYR 24 HE2 0.10 0.05 -0.10 -0.04 6.85 6.86 2c0yA1 LYS 25 H 0.09 0.24 0.09 -0.55 8.42 8.27 2c0yA1 LYS 25 HA 0.06 0.18 0.60 -0.75 4.32 4.40 2c0yA1 LYS 25 HB2 0.03 0.01 0.05 -0.04 1.87 1.92 2c0yA1 LYS 25 HB3 0.03 0.02 0.09 -0.04 1.79 1.88 2c0yA1 LYS 25 HG2 0.00 0.02 -0.08 -0.04 1.46 1.37 2c0yA1 LYS 25 HG3 0.00 -0.01 -0.16 -0.04 1.46 1.25 2c0yA1 LYS 25 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2c0yA1 LYS 25 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 2c0yA1 LYS 25 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2c0yA1 LYS 25 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 2c0yA1 GLU 26 H 0.10 0.01 -0.10 -0.55 8.60 8.07 2c0yA1 GLU 26 HA 0.04 0.18 0.74 -0.75 4.29 4.50 2c0yA1 GLU 26 HB2 0.06 -0.08 0.05 -0.04 2.09 2.08 2c0yA1 GLU 26 HB3 0.03 0.09 0.06 -0.04 1.99 2.13 2c0yA1 GLU 26 HG2 0.04 0.07 -0.03 -0.04 2.34 2.38 2c0yA1 GLU 26 HG3 0.06 -0.08 0.03 -0.04 2.34 2.30 2c0yA1 LYS 27 H 0.03 0.18 0.17 -0.55 8.42 8.25 2c0yA1 LYS 27 HA 0.04 0.04 0.42 -0.75 4.32 4.07 2c0yA1 LYS 27 HB2 0.02 0.06 0.16 -0.04 1.87 2.07 2c0yA1 LYS 27 HB3 0.02 0.02 0.13 -0.04 1.79 1.92 2c0yA1 LYS 27 HG2 0.02 -0.00 -0.12 -0.04 1.46 1.32 2c0yA1 LYS 27 HG3 0.03 -0.00 0.07 -0.04 1.46 1.51 2c0yA1 LYS 27 HD2 0.02 0.03 0.03 -0.04 1.69 1.72 2c0yA1 LYS 27 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 2c0yA1 LYS 27 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2c0yA1 LYS 27 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2c0yA1 ASN 28 H 0.04 0.15 0.20 -0.55 8.53 8.37 2c0yA1 ASN 28 HA 0.02 -0.03 0.36 -0.75 4.76 4.36 2c0yA1 ASN 28 HB2 0.00 0.33 0.18 -0.04 2.88 3.35 2c0yA1 ASN 28 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.87 2c0yA1 ASN 28 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 2c0yA1 ASN 28 HD22 0.01 0.10 -0.15 -0.04 7.74 7.66 2c0yA1 GLU 29 H 0.04 0.48 -0.64 -0.55 8.60 7.93 2c0yA1 GLU 29 HA -0.03 0.08 0.40 -0.75 4.29 3.99 2c0yA1 GLU 29 HB2 0.05 0.02 0.01 -0.04 2.09 2.12 2c0yA1 GLU 29 HB3 0.10 0.04 0.07 -0.04 1.99 2.16 2c0yA1 GLU 29 HG2 -0.20 -0.01 -0.23 -0.04 2.34 1.86 2c0yA1 GLU 29 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 2c0yA1 GLU 30 H 0.08 0.20 -0.08 -0.55 8.60 8.25 2c0yA1 GLU 30 HA 0.01 0.06 0.33 -0.75 4.29 3.94 2c0yA1 GLU 30 HB2 0.25 0.10 0.11 -0.04 2.09 2.52 2c0yA1 GLU 30 HB3 0.12 -0.10 0.09 -0.04 1.99 2.05 2c0yA1 GLU 30 HG2 0.19 0.02 -0.05 -0.04 2.34 2.46 2c0yA1 GLU 30 HG3 0.23 0.00 -0.35 -0.04 2.34 2.19 2c0yA1 ALA 31 H 0.01 0.07 -0.26 -0.55 8.40 7.67 2c0yA1 ALA 31 HA -0.09 0.02 0.35 -0.75 4.34 3.86 2c0yA1 ALA 31 HB3 -0.03 0.04 0.06 -0.04 1.41 1.45 2c0yA1 VAL 32 H -0.07 0.41 -0.14 -0.55 8.24 7.89 2c0yA1 VAL 32 HA -0.09 0.06 0.45 -0.75 4.13 3.80 2c0yA1 VAL 32 HB -0.07 0.08 0.19 -0.04 2.12 2.28 2c0yA1 VAL 32 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.79 2c0yA1 VAL 32 HG23 -0.04 0.04 0.07 -0.04 0.95 0.98 2c0yA1 ARG 33 H -0.17 0.64 -0.06 -0.55 8.46 8.32 2c0yA1 ARG 33 HA -0.06 0.06 0.43 -0.75 4.34 4.02 2c0yA1 ARG 33 HB2 -0.31 0.12 0.13 -0.04 1.90 1.80 2c0yA1 ARG 33 HB3 0.07 -0.03 -0.00 -0.04 1.80 1.79 2c0yA1 ARG 33 HG2 -0.30 0.06 0.03 -0.04 1.67 1.41 2c0yA1 ARG 33 HG3 -1.40 -0.10 -0.11 -0.04 1.67 0.03 2c0yA1 ARG 33 HD2 0.10 -0.00 0.00 -0.04 3.22 3.28 2c0yA1 ARG 33 HD3 -0.02 0.08 0.04 -0.04 3.22 3.29 2c0yA1 ARG 34 H -0.34 0.60 -0.10 -0.55 8.46 8.07 2c0yA1 ARG 34 HA -1.85 -0.01 0.35 -0.75 4.34 2.08 2c0yA1 ARG 34 HB2 -1.17 -0.01 0.06 -0.04 1.90 0.74 2c0yA1 ARG 34 HB3 -0.46 0.18 0.15 -0.04 1.80 1.63 2c0yA1 ARG 34 HG2 -0.52 -0.04 -0.06 -0.04 1.67 1.01 2c0yA1 ARG 34 HG3 -0.41 -0.00 -0.29 -0.04 1.67 0.93 2c0yA1 ARG 34 HD2 -1.01 -0.02 0.07 -0.04 3.22 2.22 2c0yA1 ARG 34 HD3 -2.58 0.02 -0.02 -0.04 3.22 0.59 2c0yA1 LEU 35 H -0.21 0.48 -0.26 -0.55 8.37 7.83 2c0yA1 LEU 35 HA -0.11 -0.03 0.40 -0.75 4.35 3.87 2c0yA1 LEU 35 HB2 -0.10 0.12 0.13 -0.04 1.64 1.75 2c0yA1 LEU 35 HB3 -0.08 0.00 -0.02 -0.04 1.64 1.51 2c0yA1 LEU 35 HG -0.12 0.16 0.03 -0.04 1.64 1.66 2c0yA1 LEU 35 HD13 -0.09 0.08 -0.05 -0.04 0.93 0.83 2c0yA1 LEU 35 HD23 -0.08 -0.05 -0.28 -0.04 0.89 0.43 2c0yA1 ILE 36 H -0.08 0.46 -0.12 -0.55 8.25 7.97 2c0yA1 ILE 36 HA -0.04 -0.00 0.47 -0.75 4.18 3.85 2c0yA1 ILE 36 HB 0.01 0.10 0.15 -0.04 1.89 2.12 2c0yA1 ILE 36 HG12 -0.04 -0.07 0.00 -0.04 1.49 1.34 2c0yA1 ILE 36 HG13 -0.05 0.22 0.09 -0.04 1.21 1.44 2c0yA1 ILE 36 HG23 -0.01 0.05 -0.23 -0.04 0.93 0.70 2c0yA1 ILE 36 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 2c0yA1 TRP 37 H 0.06 0.61 -0.08 -0.55 7.97 8.01 2c0yA1 TRP 37 HA -0.23 0.29 0.42 -0.75 4.62 4.35 2c0yA1 TRP 37 HB2 -0.08 0.01 0.01 -0.04 3.23 3.13 2c0yA1 TRP 37 HB3 -0.42 0.12 0.16 -0.04 3.23 3.05 2c0yA1 TRP 37 HD1 -1.79 -0.01 -0.15 -0.04 7.22 5.24 2c0yA1 TRP 37 HE1 -1.87 0.03 -0.04 -0.04 10.20 8.28 2c0yA1 TRP 37 HE3 -0.24 0.13 -0.09 -0.04 7.59 7.35 2c0yA1 TRP 37 HZ2 0.13 0.05 -0.15 -0.04 7.44 7.43 2c0yA1 TRP 37 HZ3 0.03 -0.05 -0.04 -0.04 7.13 7.02 2c0yA1 TRP 37 HH2 0.21 -0.05 -0.12 -0.04 7.19 7.19 2c0yA1 GLU 38 H 0.05 0.53 -0.15 -0.55 8.60 8.48 2c0yA1 GLU 38 HA -0.36 -0.02 0.44 -0.75 4.29 3.59 2c0yA1 GLU 38 HB2 -0.04 0.14 0.14 -0.04 2.09 2.29 2c0yA1 GLU 38 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.87 2c0yA1 GLU 38 HG2 0.22 -0.06 0.04 -0.04 2.34 2.51 2c0yA1 GLU 38 HG3 0.14 0.27 0.07 -0.04 2.34 2.77 2c0yA1 LYS 39 H -0.08 0.55 -0.18 -0.55 8.42 8.15 2c0yA1 LYS 39 HA -0.05 -0.00 0.46 -0.75 4.32 3.98 2c0yA1 LYS 39 HB2 -0.04 0.03 0.13 -0.04 1.87 1.96 2c0yA1 LYS 39 HB3 -0.05 0.16 0.19 -0.04 1.79 2.06 2c0yA1 LYS 39 HG2 0.00 -0.04 -0.21 -0.04 1.46 1.17 2c0yA1 LYS 39 HG3 0.01 -0.04 0.05 -0.04 1.46 1.43 2c0yA1 LYS 39 HD2 -0.03 0.04 -0.00 -0.04 1.69 1.66 2c0yA1 LYS 39 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 2c0yA1 LYS 39 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2c0yA1 LYS 39 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 2c0yA1 ASN 40 H -0.13 0.66 -0.08 -0.55 8.53 8.43 2c0yA1 ASN 40 HA -0.04 -0.02 0.48 -0.75 4.76 4.43 2c0yA1 ASN 40 HB2 -0.19 0.24 0.21 -0.04 2.88 3.11 2c0yA1 ASN 40 HB3 -0.12 -0.10 0.02 -0.04 2.79 2.55 2c0yA1 ASN 40 HD21 -0.04 -0.07 -0.10 -0.04 7.03 6.77 2c0yA1 ASN 40 HD22 -0.04 0.53 -0.04 -0.04 7.74 8.15 2c0yA1 LEU 41 H -0.42 0.61 -0.15 -0.55 8.37 7.87 2c0yA1 LEU 41 HA -0.33 -0.02 0.38 -0.75 4.35 3.63 2c0yA1 LEU 41 HB2 -1.00 0.24 0.18 -0.04 1.64 1.02 2c0yA1 LEU 41 HB3 -0.45 0.05 0.06 -0.04 1.64 1.26 2c0yA1 LEU 41 HG -0.99 0.01 0.02 -0.04 1.64 0.63 2c0yA1 LEU 41 HD13 -0.47 -0.01 -0.03 -0.04 0.93 0.37 2c0yA1 LEU 41 HD23 -0.23 -0.02 0.02 -0.04 0.89 0.63 2c0yA1 LYS 42 H -0.15 0.56 -0.16 -0.55 8.42 8.12 2c0yA1 LYS 42 HA -0.08 0.00 0.49 -0.75 4.32 3.98 2c0yA1 LYS 42 HB2 -0.07 0.05 0.14 -0.04 1.87 1.95 2c0yA1 LYS 42 HB3 -0.02 0.12 0.13 -0.04 1.79 1.98 2c0yA1 LYS 42 HG2 -0.02 -0.03 -0.07 -0.04 1.46 1.30 2c0yA1 LYS 42 HG3 -0.04 -0.04 0.07 -0.04 1.46 1.41 2c0yA1 LYS 42 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 2c0yA1 LYS 42 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 2c0yA1 LYS 42 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2c0yA1 LYS 42 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2c0yA1 PHE 43 H 0.10 0.47 -0.24 -0.55 8.34 8.12 2c0yA1 PHE 43 HA -0.00 0.00 0.41 -0.75 4.62 4.27 2c0yA1 PHE 43 HB2 -0.02 0.09 0.13 -0.04 3.15 3.31 2c0yA1 PHE 43 HB3 -0.03 0.11 0.16 -0.04 3.06 3.27 2c0yA1 PHE 43 HD2 0.01 0.05 -0.19 -0.04 7.28 7.11 2c0yA1 PHE 43 HE2 0.03 -0.00 -0.09 -0.04 7.38 7.28 2c0yA1 PHE 43 HZ 0.08 -0.04 -0.04 -0.04 7.32 7.27 2c0yA1 VAL 44 H 0.11 0.82 -0.06 -0.55 8.24 8.57 2c0yA1 VAL 44 HA 0.13 -0.04 0.31 -0.75 4.13 3.77 2c0yA1 VAL 44 HB -0.04 0.09 0.11 -0.04 2.12 2.24 2c0yA1 VAL 44 HG13 0.01 -0.04 -0.31 -0.04 0.97 0.59 2c0yA1 VAL 44 HG23 0.05 0.02 -0.15 -0.04 0.95 0.83 2c0yA1 MET 45 H -0.04 0.70 -0.16 -0.55 8.47 8.44 2c0yA1 MET 45 HA -0.01 -0.00 0.40 -0.75 4.52 4.15 2c0yA1 MET 45 HB2 -0.06 -0.01 0.12 -0.04 2.15 2.16 2c0yA1 MET 45 HB3 -0.05 0.09 0.22 -0.04 2.03 2.25 2c0yA1 MET 45 HG2 -0.03 0.00 -0.48 -0.04 2.63 2.08 2c0yA1 MET 45 HG3 -0.03 -0.04 -0.01 -0.04 2.56 2.44 2c0yA1 MET 45 HE3 -0.04 0.02 0.02 -0.04 2.10 2.06 2c0yA1 LEU 46 H -0.06 0.66 -0.08 -0.55 8.37 8.34 2c0yA1 LEU 46 HA -0.05 0.00 0.44 -0.75 4.35 3.99 2c0yA1 LEU 46 HB2 -0.17 0.12 0.16 -0.04 1.64 1.71 2c0yA1 LEU 46 HB3 -0.10 -0.06 0.04 -0.04 1.64 1.48 2c0yA1 LEU 46 HG -0.06 0.13 0.13 -0.04 1.64 1.80 2c0yA1 LEU 46 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.79 2c0yA1 LEU 46 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 2c0yA1 HIS 47 H -0.05 0.57 -0.18 -0.55 8.41 8.21 2c0yA1 HIS 47 HA -0.12 0.03 0.48 -0.75 4.63 4.26 2c0yA1 HIS 47 HB2 -0.33 0.01 0.08 -0.04 3.26 2.99 2c0yA1 HIS 47 HB3 -0.11 0.08 0.12 -0.04 3.20 3.25 2c0yA1 HIS 47 HD2 -0.18 -0.07 -0.30 -0.04 6.97 6.37 2c0yA1 HIS 47 HE1 -1.38 -0.02 -0.02 -0.04 7.75 6.28 2c0yA1 ASN 48 H 0.06 0.64 -0.06 -0.55 8.53 8.62 2c0yA1 ASN 48 HA 0.09 0.01 0.58 -0.75 4.76 4.69 2c0yA1 ASN 48 HB2 0.03 0.13 0.18 -0.04 2.88 3.19 2c0yA1 ASN 48 HB3 0.05 -0.04 0.09 -0.04 2.79 2.85 2c0yA1 ASN 48 HD21 0.01 0.52 0.15 -0.04 7.03 7.66 2c0yA1 ASN 48 HD22 0.02 -0.06 0.02 -0.04 7.74 7.68 2c0yA1 LEU 49 H -0.01 0.50 -0.21 -0.55 8.37 8.11 2c0yA1 LEU 49 HA -0.00 0.02 0.40 -0.75 4.35 4.01 2c0yA1 LEU 49 HB2 -0.02 0.18 0.19 -0.04 1.64 1.95 2c0yA1 LEU 49 HB3 -0.03 0.08 0.11 -0.04 1.64 1.75 2c0yA1 LEU 49 HG -0.02 -0.02 0.03 -0.04 1.64 1.59 2c0yA1 LEU 49 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2c0yA1 LEU 49 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2c0yA1 GLU 50 H -0.05 0.50 -0.14 -0.55 8.60 8.36 2c0yA1 GLU 50 HA -0.07 0.04 0.39 -0.75 4.29 3.89 2c0yA1 GLU 50 HB2 -0.06 0.17 0.17 -0.04 2.09 2.33 2c0yA1 GLU 50 HB3 -0.11 -0.06 0.01 -0.04 1.99 1.80 2c0yA1 GLU 50 HG2 -0.05 -0.05 0.05 -0.04 2.34 2.25 2c0yA1 GLU 50 HG3 -0.05 0.18 0.13 -0.04 2.34 2.56 2c0yA1 HIS 51 H 0.01 0.47 -0.27 -0.55 8.41 8.08 2c0yA1 HIS 51 HA -0.06 -0.14 0.49 -0.75 4.63 4.15 2c0yA1 HIS 51 HB2 -0.13 0.07 0.14 -0.04 3.26 3.29 2c0yA1 HIS 51 HB3 -0.04 0.10 0.23 -0.04 3.20 3.45 2c0yA1 HIS 51 HD2 0.00 0.02 -0.15 -0.04 6.97 6.79 2c0yA1 HIS 51 HE1 0.04 -0.00 -0.23 -0.04 7.75 7.52 2c0yA1 SER 52 H 0.02 0.62 -0.15 -0.55 8.46 8.40 2c0yA1 SER 52 HA -0.09 0.00 0.47 -0.75 4.49 4.12 2c0yA1 SER 52 HB2 -0.01 -0.08 0.13 -0.04 3.95 3.95 2c0yA1 SER 52 HB3 0.03 0.01 0.15 -0.04 3.93 4.07 2c0yA1 MET 53 H -0.08 0.30 -0.62 -0.55 8.47 7.52 2c0yA1 MET 53 HA -0.07 0.11 0.76 -0.75 4.52 4.56 2c0yA1 MET 53 HB2 -0.08 0.07 0.13 -0.04 2.15 2.23 2c0yA1 MET 53 HB3 -0.07 -0.06 0.18 -0.04 2.03 2.04 2c0yA1 MET 53 HG2 -0.04 -0.02 -0.06 -0.04 2.63 2.46 2c0yA1 MET 53 HG3 -0.05 0.25 -0.01 -0.04 2.56 2.72 2c0yA1 MET 53 HE3 -0.05 0.00 -0.12 -0.04 2.10 1.89 2c0yA1 GLY 54 H -0.19 0.45 -0.52 -0.55 8.43 7.62 2c0yA1 GLY 54 HA2 -0.20 0.07 0.35 -0.51 4.01 3.72 2c0yA1 GLY 54 HA3 -0.12 -0.01 0.36 -0.51 4.01 3.73 2c0yA1 MET 55 H -0.19 0.39 -0.01 -0.55 8.47 8.11 2c0yA1 MET 55 HA -0.22 0.18 0.78 -0.75 4.52 4.50 2c0yA1 MET 55 HB2 -0.34 0.02 -0.11 -0.04 2.15 1.67 2c0yA1 MET 55 HB3 -0.55 -0.09 0.07 -0.04 2.03 1.42 2c0yA1 MET 55 HG2 -0.16 -0.03 -0.01 -0.04 2.63 2.39 2c0yA1 MET 55 HG3 -0.15 0.17 -0.19 -0.04 2.56 2.35 2c0yA1 MET 55 HE3 -0.12 -0.02 0.02 -0.04 2.10 1.94 2c0yA1 HIS 56 H -0.07 0.23 -0.02 -0.55 8.41 8.01 2c0yA1 HIS 56 HA 0.05 0.16 0.79 -0.75 4.63 4.87 2c0yA1 HIS 56 HB2 -0.11 0.09 0.06 -0.04 3.26 3.26 2c0yA1 HIS 56 HB3 -0.20 -0.09 0.17 -0.04 3.20 3.04 2c0yA1 HIS 56 HD2 -0.54 0.01 -0.17 -0.04 6.97 6.22 2c0yA1 HIS 56 HE1 0.00 -0.05 0.02 -0.04 7.75 7.68 2c0yA1 SER 57 H 0.32 0.18 0.18 -0.55 8.46 8.59 2c0yA1 SER 57 HA 0.19 0.18 0.72 -0.75 4.49 4.83 2c0yA1 SER 57 HB2 0.18 -0.10 0.23 -0.04 3.95 4.22 2c0yA1 SER 57 HB3 0.12 0.02 0.10 -0.04 3.93 4.13 2c0yA1 TYR 58 H 0.20 0.11 -0.19 -0.55 8.29 7.86 2c0yA1 TYR 58 HA 0.07 0.16 0.81 -0.75 4.56 4.85 2c0yA1 TYR 58 HB2 0.23 0.16 -0.06 -0.04 3.06 3.35 2c0yA1 TYR 58 HB3 0.27 0.05 -0.64 -0.04 2.98 2.62 2c0yA1 TYR 58 HD2 0.20 0.11 -0.09 -0.04 7.15 7.33 2c0yA1 TYR 58 HE2 0.05 0.15 -0.01 -0.04 6.85 6.99 2c0yA1 ASP 59 H -0.09 0.38 0.28 -0.55 8.40 8.42 2c0yA1 ASP 59 HA -0.10 0.21 0.90 -0.75 4.63 4.88 2c0yA1 ASP 59 HB2 -0.18 -0.00 0.16 -0.04 2.71 2.64 2c0yA1 ASP 59 HB3 -0.87 0.04 -0.06 -0.04 2.70 1.77 2c0yA1 LEU 60 H -0.03 0.17 0.16 -0.55 8.37 8.12 2c0yA1 LEU 60 HA -0.06 0.22 0.98 -0.75 4.35 4.74 2c0yA1 LEU 60 HB2 -0.01 -0.03 0.02 -0.04 1.64 1.58 2c0yA1 LEU 60 HB3 0.03 0.07 0.02 -0.04 1.64 1.72 2c0yA1 LEU 60 HG -0.75 -0.06 -0.24 -0.04 1.64 0.54 2c0yA1 LEU 60 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.80 2c0yA1 LEU 60 HD23 0.17 -0.00 -0.28 -0.04 0.89 0.74 2c0yA1 GLY 61 H 0.02 0.76 0.30 -0.55 8.43 8.96 2c0yA1 GLY 61 HA2 0.04 0.10 0.68 -0.51 4.01 4.32 2c0yA1 GLY 61 HA3 0.04 0.06 0.25 -0.51 4.01 3.85 2c0yA1 MET 62 H 0.13 0.17 0.06 -0.55 8.47 8.29 2c0yA1 MET 62 HA 0.08 0.09 0.67 -0.75 4.52 4.61 2c0yA1 MET 62 HB2 0.25 -0.01 0.21 -0.04 2.15 2.57 2c0yA1 MET 62 HB3 0.09 0.04 0.14 -0.04 2.03 2.26 2c0yA1 MET 62 HG2 -0.09 -0.03 -0.01 -0.04 2.63 2.46 2c0yA1 MET 62 HG3 -0.36 -0.01 0.03 -0.04 2.56 2.18 2c0yA1 MET 62 HE3 -0.84 0.06 0.05 -0.04 2.10 1.33 2c0yA1 ASN 63 H 0.15 0.35 -0.01 -0.55 8.53 8.47 2c0yA1 ASN 63 HA 0.10 0.18 0.54 -0.75 4.76 4.83 2c0yA1 ASN 63 HB2 0.21 -0.06 0.20 -0.04 2.88 3.19 2c0yA1 ASN 63 HB3 0.15 0.14 0.12 -0.04 2.79 3.16 2c0yA1 ASN 63 HD21 0.35 0.61 0.31 -0.04 7.03 8.26 2c0yA1 ASN 63 HD22 0.19 0.02 0.12 -0.04 7.74 8.03 2c0yA1 HIS 64 H 0.10 0.23 0.11 -0.55 8.41 8.30 2c0yA1 HIS 64 HA -0.55 0.14 0.33 -0.75 4.63 3.79 2c0yA1 HIS 64 HB2 -0.06 0.03 0.10 -0.04 3.26 3.29 2c0yA1 HIS 64 HB3 -0.14 0.06 0.11 -0.04 3.20 3.18 2c0yA1 HIS 64 HD2 0.06 -0.03 -0.15 -0.04 6.97 6.80 2c0yA1 HIS 64 HE1 0.34 0.22 0.03 -0.04 7.75 8.30 2c0yA1 LEU 65 H -0.23 0.12 -0.49 -0.55 8.37 7.23 2c0yA1 LEU 65 HA -0.13 0.12 0.62 -0.75 4.35 4.20 2c0yA1 LEU 65 HB2 -0.11 0.14 -0.04 -0.04 1.64 1.59 2c0yA1 LEU 65 HB3 -0.29 -0.04 0.08 -0.04 1.64 1.35 2c0yA1 LEU 65 HG -0.84 -0.04 -0.03 -0.04 1.64 0.69 2c0yA1 LEU 65 HD13 -0.56 0.06 0.04 -0.04 0.93 0.43 2c0yA1 LEU 65 HD23 -0.52 0.00 -0.07 -0.04 0.89 0.26 2c0yA1 GLY 66 H 0.34 0.55 -0.37 -0.55 8.43 8.41 2c0yA1 GLY 66 HA2 0.04 0.02 0.23 -0.51 4.01 3.80 2c0yA1 GLY 66 HA3 0.12 0.09 0.23 -0.51 4.01 3.94 2c0yA1 ASP 67 H 0.34 0.12 -0.75 -0.55 8.40 7.56 2c0yA1 ASP 67 HA 0.15 0.21 0.78 -0.75 4.63 5.01 2c0yA1 ASP 67 HB2 0.35 -0.07 0.10 -0.04 2.71 3.05 2c0yA1 ASP 67 HB3 0.59 0.00 -0.15 -0.04 2.70 3.10 2c0yA1 MET 68 H 0.01 0.57 -0.11 -0.55 8.47 8.40 2c0yA1 MET 68 HA -0.03 -0.06 0.43 -0.75 4.52 4.11 2c0yA1 MET 68 HB2 -0.19 0.02 0.13 -0.04 2.15 2.07 2c0yA1 MET 68 HB3 -0.22 0.04 0.07 -0.04 2.03 1.88 2c0yA1 MET 68 HG2 -0.25 0.07 -0.21 -0.04 2.63 2.20 2c0yA1 MET 68 HG3 -0.18 -0.13 -0.02 -0.04 2.56 2.19 2c0yA1 MET 68 HE3 -1.00 0.00 -0.05 -0.04 2.10 1.02 2c0yA1 THR 69 H -0.05 0.04 0.20 -0.55 8.28 7.92 2c0yA1 THR 69 HA -0.04 0.26 0.60 -0.75 4.39 4.45 2c0yA1 THR 69 HB -0.03 -0.07 0.17 -0.04 4.32 4.35 2c0yA1 THR 69 HG23 -0.01 0.06 0.05 -0.04 1.22 1.28 2c0yA1 SER 70 H -0.04 0.21 0.16 -0.55 8.46 8.24 2c0yA1 SER 70 HA -0.05 0.14 0.35 -0.75 4.49 4.17 2c0yA1 SER 70 HB2 -0.03 0.06 0.14 -0.04 3.95 4.08 2c0yA1 SER 70 HB3 -0.03 -0.04 0.11 -0.04 3.93 3.93 2c0yA1 GLU 71 H -0.04 0.06 -0.12 -0.55 8.60 7.95 2c0yA1 GLU 71 HA -0.04 0.14 0.39 -0.75 4.29 4.03 2c0yA1 GLU 71 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 2c0yA1 GLU 71 HB3 -0.03 -0.07 0.07 -0.04 1.99 1.92 2c0yA1 GLU 71 HG2 -0.03 0.02 -0.19 -0.04 2.34 2.10 2c0yA1 GLU 71 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 2c0yA1 GLU 72 H -0.06 0.01 -0.22 -0.55 8.60 7.77 2c0yA1 GLU 72 HA -0.08 0.08 0.36 -0.75 4.29 3.90 2c0yA1 GLU 72 HB2 -0.12 0.01 0.09 -0.04 2.09 2.03 2c0yA1 GLU 72 HB3 -0.14 0.06 0.02 -0.04 1.99 1.89 2c0yA1 GLU 72 HG2 -0.04 0.08 0.02 -0.04 2.34 2.36 2c0yA1 GLU 72 HG3 -0.04 -0.11 0.06 -0.04 2.34 2.21 2c0yA1 VAL 73 H -0.14 0.58 -0.27 -0.55 8.24 7.87 2c0yA1 VAL 73 HA -0.34 0.01 0.34 -0.75 4.13 3.38 2c0yA1 VAL 73 HB -0.10 0.10 0.06 -0.04 2.12 2.14 2c0yA1 VAL 73 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 2c0yA1 VAL 73 HG23 -0.29 0.04 -0.14 -0.04 0.95 0.52 2c0yA1 MET 74 H -0.07 0.44 -0.28 -0.55 8.47 8.01 2c0yA1 MET 74 HA -0.03 0.02 0.30 -0.75 4.52 4.05 2c0yA1 MET 74 HB2 -0.03 0.00 0.12 -0.04 2.15 2.20 2c0yA1 MET 74 HB3 -0.04 0.18 0.23 -0.04 2.03 2.36 2c0yA1 MET 74 HG2 -0.02 -0.05 -0.03 -0.04 2.63 2.48 2c0yA1 MET 74 HG3 -0.02 0.03 -0.30 -0.04 2.56 2.23 2c0yA1 MET 74 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 2c0yA1 SER 75 H -0.05 0.42 -0.06 -0.55 8.46 8.23 2c0yA1 SER 75 HA -0.00 0.06 0.33 -0.75 4.49 4.13 2c0yA1 SER 75 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.94 2c0yA1 SER 75 HB3 -0.05 0.06 0.09 -0.04 3.93 3.99 2c0yA1 LEU 76 H -0.10 0.53 -0.25 -0.55 8.37 8.00 2c0yA1 LEU 76 HA -0.01 -0.07 0.33 -0.75 4.35 3.85 2c0yA1 LEU 76 HB2 -0.25 0.22 0.15 -0.04 1.64 1.71 2c0yA1 LEU 76 HB3 -0.17 0.07 0.02 -0.04 1.64 1.52 2c0yA1 LEU 76 HG -0.14 -0.07 0.00 -0.04 1.64 1.39 2c0yA1 LEU 76 HD13 -0.38 -0.02 0.00 -0.04 0.93 0.49 2c0yA1 LEU 76 HD23 -0.93 -0.01 -0.05 -0.04 0.89 -0.15 2c0yA1 MET 77 H -0.02 0.59 -0.28 -0.55 8.47 8.22 2c0yA1 MET 77 HA 0.06 0.05 0.72 -0.75 4.52 4.60 2c0yA1 MET 77 HB2 0.02 0.18 0.10 -0.04 2.15 2.40 2c0yA1 MET 77 HB3 0.01 0.00 0.19 -0.04 2.03 2.19 2c0yA1 MET 77 HG2 0.02 -0.04 0.02 -0.04 2.63 2.59 2c0yA1 MET 77 HG3 0.02 -0.08 0.06 -0.04 2.56 2.52 2c0yA1 MET 77 HE3 0.05 -0.03 -0.23 -0.04 2.10 1.85 2c0yA1 SER 78 H 0.05 0.45 -0.50 -0.55 8.46 7.91 2c0yA1 SER 78 HA 0.01 0.16 0.89 -0.75 4.49 4.79 2c0yA1 SER 78 HB2 0.02 0.06 0.10 -0.04 3.95 4.09 2c0yA1 SER 78 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 2c0yA1 SER 79 H 0.12 0.26 0.05 -0.55 8.46 8.34 2c0yA1 SER 79 HA 0.22 0.22 0.50 -0.75 4.49 4.68 2c0yA1 SER 79 HB2 0.23 0.16 0.24 -0.04 3.95 4.54 2c0yA1 SER 79 HB3 0.30 -0.33 0.02 -0.04 3.93 3.88 2c0yA1 LEU 80 H 0.06 0.30 -0.24 -0.55 8.37 7.95 2c0yA1 LEU 80 HA 0.05 0.27 0.98 -0.75 4.35 4.90 2c0yA1 LEU 80 HB2 0.00 0.04 -0.15 -0.04 1.64 1.49 2c0yA1 LEU 80 HB3 -0.02 -0.01 -0.22 -0.04 1.64 1.36 2c0yA1 LEU 80 HG 0.05 -0.15 -0.50 -0.04 1.64 0.99 2c0yA1 LEU 80 HD13 -0.01 0.00 -0.32 -0.04 0.93 0.57 2c0yA1 LEU 80 HD23 0.10 0.03 -0.15 -0.04 0.89 0.82 2c0yA1 ARG 81 H -0.11 0.58 0.07 -0.55 8.46 8.45 2c0yA1 ARG 81 HA -0.17 0.20 0.74 -0.75 4.34 4.36 2c0yA1 ARG 81 HB2 -0.23 -0.09 0.05 -0.04 1.90 1.58 2c0yA1 ARG 81 HB3 -0.19 0.04 0.03 -0.04 1.80 1.64 2c0yA1 ARG 81 HG2 -0.14 0.14 -0.22 -0.04 1.67 1.40 2c0yA1 ARG 81 HG3 -0.26 -0.16 -0.20 -0.04 1.67 1.01 2c0yA1 ARG 81 HD2 -0.21 0.02 -0.39 -0.04 3.22 2.59 2c0yA1 ARG 81 HD3 -0.22 0.16 -0.08 -0.04 3.22 3.04 2c0yA1 VAL 82 H -0.29 0.25 -0.37 -0.55 8.24 7.28 2c0yA1 VAL 82 HA -1.31 -0.01 0.40 -0.75 4.13 2.46 2c0yA1 VAL 82 HB -1.45 0.10 -0.03 -0.04 2.12 0.70 2c0yA1 VAL 82 HG13 -0.38 -0.04 -0.13 -0.04 0.97 0.39 2c0yA1 VAL 82 HG23 -0.40 0.02 -0.04 -0.04 0.95 0.49 2c0yA1 PRO 83 HA -0.33 0.12 0.50 -0.51 4.44 4.22 2c0yA1 PRO 83 HB2 -0.27 0.03 0.07 -0.04 2.28 2.08 2c0yA1 PRO 83 HB3 -0.31 0.04 0.07 -0.04 2.02 1.78 2c0yA1 PRO 83 HG2 -0.23 0.08 -0.17 -0.04 2.03 1.67 2c0yA1 PRO 83 HG3 -0.32 -0.01 -0.02 -0.04 2.03 1.64 2c0yA1 PRO 83 HD2 -1.77 0.01 0.15 -0.04 3.68 2.02 2c0yA1 PRO 83 HD3 -1.43 0.14 0.15 -0.04 3.65 2.47 2c0yA1 SER 84 H -0.41 0.10 0.10 -0.55 8.46 7.70 2c0yA1 SER 84 HA -0.55 0.13 0.53 -0.75 4.49 3.84 2c0yA1 SER 84 HB2 -1.31 -0.01 0.02 -0.04 3.95 2.61 2c0yA1 SER 84 HB3 -2.99 -0.06 0.05 -0.04 3.93 0.89 2c0yA1 GLN 85 H -0.49 0.15 0.15 -0.55 8.47 7.73 2c0yA1 GLN 85 HA -0.20 0.17 0.38 -0.75 4.36 3.96 2c0yA1 GLN 85 HB2 -0.06 -0.06 0.20 -0.04 2.15 2.19 2c0yA1 GLN 85 HB3 -0.04 0.04 -0.00 -0.04 2.02 1.97 2c0yA1 GLN 85 HG2 -0.31 0.01 0.09 -0.04 2.40 2.15 2c0yA1 GLN 85 HG3 -0.42 -0.02 0.08 -0.04 2.39 1.99 2c0yA1 GLN 85 HE21 -0.88 0.61 0.25 -0.04 6.97 6.90 2c0yA1 GLN 85 HE22 -1.13 -0.12 0.05 -0.04 7.69 6.45 2c0yA1 TRP 86 H -0.05 0.07 -0.07 -0.55 7.97 7.38 2c0yA1 TRP 86 HA -0.01 0.13 0.39 -0.75 4.62 4.38 2c0yA1 TRP 86 HB2 -0.01 0.05 0.14 -0.04 3.23 3.37 2c0yA1 TRP 86 HB3 -0.03 -0.01 0.11 -0.04 3.23 3.26 2c0yA1 TRP 86 HD1 -0.01 0.05 -0.23 -0.04 7.22 6.99 2c0yA1 TRP 86 HE1 -0.02 0.03 -0.07 -0.04 10.20 10.10 2c0yA1 TRP 86 HE3 -0.05 0.00 0.07 -0.04 7.59 7.57 2c0yA1 TRP 86 HZ2 -0.02 0.04 -0.01 -0.04 7.44 7.41 2c0yA1 TRP 86 HZ3 -0.04 0.02 0.04 -0.04 7.13 7.12 2c0yA1 TRP 86 HH2 -0.02 0.04 0.01 -0.04 7.19 7.18 2c0yA1 GLN 87 H -0.44 0.33 -1.10 -0.55 8.47 6.71 2c0yA1 GLN 87 HA -0.01 0.17 0.76 -0.75 4.36 4.52 2c0yA1 GLN 87 HB2 -0.39 0.12 0.05 -0.04 2.15 1.88 2c0yA1 GLN 87 HB3 -0.14 -0.02 0.16 -0.04 2.02 1.98 2c0yA1 GLN 87 HG2 -0.02 0.06 -0.02 -0.04 2.40 2.37 2c0yA1 GLN 87 HG3 -0.45 -0.09 -0.20 -0.04 2.39 1.61 2c0yA1 GLN 87 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 2c0yA1 GLN 87 HE22 0.10 0.02 -0.03 -0.04 7.69 7.75 2c0yA1 ARG 88 H -0.02 0.38 -0.17 -0.55 8.46 8.10 2c0yA1 ARG 88 HA 0.07 0.10 0.90 -0.75 4.34 4.66 2c0yA1 ARG 88 HB2 0.03 0.06 0.12 -0.04 1.90 2.06 2c0yA1 ARG 88 HB3 0.10 -0.04 -0.09 -0.04 1.80 1.73 2c0yA1 ARG 88 HG2 0.06 -0.03 -0.20 -0.04 1.67 1.46 2c0yA1 ARG 88 HG3 -0.02 0.14 0.01 -0.04 1.67 1.76 2c0yA1 ARG 88 HD2 0.23 -0.04 -0.07 -0.04 3.22 3.30 2c0yA1 ARG 88 HD3 0.37 -0.04 -0.07 -0.04 3.22 3.43 2c0yA1 ASN 89 H 0.09 0.15 0.04 -0.55 8.53 8.27 2c0yA1 ASN 89 HA 0.04 0.10 0.45 -0.75 4.76 4.60 2c0yA1 ASN 89 HB2 0.03 0.02 0.10 -0.04 2.88 2.99 2c0yA1 ASN 89 HB3 -0.01 -0.04 0.21 -0.04 2.79 2.91 2c0yA1 ASN 89 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 2c0yA1 ASN 89 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2c0yA1 ILE 90 H 0.05 0.37 0.21 -0.55 8.25 8.32 2c0yA1 ILE 90 HA 0.05 0.10 0.46 -0.75 4.18 4.04 2c0yA1 ILE 90 HB 0.05 -0.03 0.16 -0.04 1.89 2.02 2c0yA1 ILE 90 HG12 0.05 0.04 -0.31 -0.04 1.49 1.22 2c0yA1 ILE 90 HG13 0.05 0.24 -0.10 -0.04 1.21 1.37 2c0yA1 ILE 90 HG23 0.06 0.01 -0.24 -0.04 0.93 0.72 2c0yA1 ILE 90 HD13 0.05 -0.04 0.01 -0.04 0.88 0.86 2c0yA1 THR 91 H 0.05 0.22 0.19 -0.55 8.28 8.20 2c0yA1 THR 91 HA 0.05 0.21 0.94 -0.75 4.39 4.83 2c0yA1 THR 91 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 2c0yA1 THR 91 HG23 -0.01 0.01 -0.21 -0.04 1.22 0.98 2c0yA1 TYR 92 H 0.10 0.08 0.07 -0.55 8.29 7.99 2c0yA1 TYR 92 HA 0.05 0.06 0.17 -0.75 4.56 4.09 2c0yA1 TYR 92 HB2 0.06 0.01 -0.25 -0.04 3.06 2.84 2c0yA1 TYR 92 HB3 0.06 0.20 0.01 -0.04 2.98 3.21 2c0yA1 TYR 92 HD2 0.18 -0.01 -0.02 -0.04 7.15 7.27 2c0yA1 TYR 92 HE2 0.13 0.01 -0.04 -0.04 6.85 6.90 2c0yA1 ILE 99 HA 0.02 -0.11 0.20 -0.75 4.18 3.54 2c0yA1 ILE 99 HB 0.01 -0.04 0.03 -0.04 1.89 1.86 2c0yA1 ILE 99 HG12 0.01 0.03 -0.30 -0.04 1.49 1.19 2c0yA1 ILE 99 HG13 0.01 -0.03 -0.02 -0.04 1.21 1.13 2c0yA1 ILE 99 HG23 0.02 -0.00 0.01 -0.04 0.93 0.91 2c0yA1 ILE 99 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.78 2c0yA1 LEU 100 H 0.02 0.13 0.09 -0.55 8.37 8.06 2c0yA1 LEU 100 HA 0.05 0.23 0.86 -0.75 4.35 4.74 2c0yA1 LEU 100 HB2 0.06 -0.02 -0.13 -0.04 1.64 1.50 2c0yA1 LEU 100 HB3 0.13 0.06 0.01 -0.04 1.64 1.79 2c0yA1 LEU 100 HG 0.05 -0.09 -0.40 -0.04 1.64 1.16 2c0yA1 LEU 100 HD13 0.06 -0.01 -0.24 -0.04 0.93 0.69 2c0yA1 LEU 100 HD23 0.09 0.09 -0.15 -0.04 0.89 0.88 2c0yA1 PRO 101 HA 0.01 0.02 0.49 -0.51 4.44 4.46 2c0yA1 PRO 101 HB2 -0.04 0.02 0.11 -0.04 2.28 2.33 2c0yA1 PRO 101 HB3 -0.03 0.02 0.13 -0.04 2.02 2.10 2c0yA1 PRO 101 HG2 0.02 0.02 -0.02 -0.04 2.03 2.01 2c0yA1 PRO 101 HG3 -0.06 0.08 0.08 -0.04 2.03 2.09 2c0yA1 PRO 101 HD2 0.09 0.11 0.18 -0.04 3.68 4.02 2c0yA1 PRO 101 HD3 0.02 0.16 0.14 -0.04 3.65 3.93 2c0yA1 ASP 102 H 0.00 0.10 0.17 -0.55 8.40 8.12 2c0yA1 ASP 102 HA 0.05 0.13 0.43 -0.75 4.63 4.48 2c0yA1 ASP 102 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.68 2c0yA1 ASP 102 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.67 2c0yA1 SER 103 H -0.04 0.12 -0.18 -0.55 8.46 7.82 2c0yA1 SER 103 HA -0.17 0.26 0.76 -0.75 4.49 4.58 2c0yA1 SER 103 HB2 -0.10 -0.06 -0.01 -0.04 3.95 3.74 2c0yA1 SER 103 HB3 -0.15 0.03 0.08 -0.04 3.93 3.85 2c0yA1 VAL 104 H -0.54 0.69 0.37 -0.55 8.24 8.21 2c0yA1 VAL 104 HA -0.39 0.13 0.70 -0.75 4.13 3.81 2c0yA1 VAL 104 HB -1.01 -0.12 -0.03 -0.04 2.12 0.92 2c0yA1 VAL 104 HG13 -0.53 0.03 -0.19 -0.04 0.97 0.24 2c0yA1 VAL 104 HG23 -0.37 0.02 -0.25 -0.04 0.95 0.31 2c0yA1 ASP 105 H -0.36 0.28 0.04 -0.55 8.40 7.81 2c0yA1 ASP 105 HA -0.05 0.20 0.80 -0.75 4.63 4.83 2c0yA1 ASP 105 HB2 -0.07 0.08 -0.11 -0.04 2.71 2.57 2c0yA1 ASP 105 HB3 -0.10 -0.01 0.17 -0.04 2.70 2.72 2c0yA1 TRP 106 H 0.17 0.78 0.25 -0.55 7.97 8.62 2c0yA1 TRP 106 HA -0.00 0.11 0.43 -0.75 4.62 4.41 2c0yA1 TRP 106 HB2 0.04 0.05 0.14 -0.04 3.23 3.42 2c0yA1 TRP 106 HB3 0.02 -0.03 0.06 -0.04 3.23 3.25 2c0yA1 TRP 106 HD1 0.04 0.06 -0.16 -0.04 7.22 7.11 2c0yA1 TRP 106 HE1 0.02 0.60 -0.01 -0.04 10.20 10.77 2c0yA1 TRP 106 HE3 0.01 -0.12 0.04 -0.04 7.59 7.48 2c0yA1 TRP 106 HZ2 -0.01 0.13 -0.34 -0.04 7.44 7.18 2c0yA1 TRP 106 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 2c0yA1 TRP 106 HH2 -0.01 0.07 -0.15 -0.04 7.19 7.06 2c0yA1 ARG 107 H 0.10 0.08 -0.50 -0.55 8.46 7.59 2c0yA1 ARG 107 HA 0.12 0.04 0.47 -0.75 4.34 4.22 2c0yA1 ARG 107 HB2 -0.01 -0.02 0.00 -0.04 1.90 1.84 2c0yA1 ARG 107 HB3 0.02 0.06 -0.00 -0.04 1.80 1.84 2c0yA1 ARG 107 HG2 0.12 0.07 -0.02 -0.04 1.67 1.80 2c0yA1 ARG 107 HG3 0.10 -0.06 -0.04 -0.04 1.67 1.63 2c0yA1 ARG 107 HD2 -0.14 0.04 -0.04 -0.04 3.22 3.04 2c0yA1 ARG 107 HD3 -0.45 0.02 -0.07 -0.04 3.22 2.68 2c0yA1 GLU 108 H -0.02 0.41 -0.14 -0.55 8.60 8.31 2c0yA1 GLU 108 HA -0.01 0.06 0.40 -0.75 4.29 3.99 2c0yA1 GLU 108 HB2 -0.10 0.11 0.11 -0.04 2.09 2.17 2c0yA1 GLU 108 HB3 -0.05 0.00 0.08 -0.04 1.99 1.98 2c0yA1 GLU 108 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.27 2c0yA1 GLU 108 HG3 -0.06 -0.07 0.10 -0.04 2.34 2.27 2c0yA1 LYS 109 H 0.05 0.14 -0.51 -0.55 8.42 7.55 2c0yA1 LYS 109 HA 0.04 0.17 0.71 -0.75 4.32 4.48 2c0yA1 LYS 109 HB2 0.29 0.04 0.05 -0.04 1.87 2.20 2c0yA1 LYS 109 HB3 0.14 0.05 0.12 -0.04 1.79 2.06 2c0yA1 LYS 109 HG2 -0.09 0.02 -0.08 -0.04 1.46 1.27 2c0yA1 LYS 109 HG3 -0.19 -0.09 -0.05 -0.04 1.46 1.09 2c0yA1 LYS 109 HD2 -0.49 0.02 -0.00 -0.04 1.69 1.18 2c0yA1 LYS 109 HD3 -0.06 0.04 -0.00 -0.04 1.68 1.62 2c0yA1 LYS 109 HE2 -0.80 -0.09 -0.04 -0.04 2.99 2.01 2c0yA1 LYS 109 HE3 -0.62 0.09 -0.01 -0.04 2.99 2.42 2c0yA1 GLY 110 H 0.08 0.39 -0.49 -0.55 8.43 7.87 2c0yA1 GLY 110 HA2 0.08 0.01 0.33 -0.51 4.01 3.92 2c0yA1 GLY 110 HA3 0.07 0.06 0.40 -0.51 4.01 4.02 2c0yA1 CYS 111 H 0.19 0.39 -0.06 -0.55 8.50 8.48 2c0yA1 CYS 111 HA 0.08 0.24 0.89 -0.75 4.58 5.03 2c0yA1 CYS 111 HB2 0.34 -0.01 0.05 -0.04 2.97 3.31 2c0yA1 CYS 111 HB3 -0.02 -0.07 0.22 -0.04 2.97 3.06 2c0yA1 VAL 112 H 0.12 0.15 -0.20 -0.55 8.24 7.75 2c0yA1 VAL 112 HA 0.08 0.17 0.85 -0.75 4.13 4.48 2c0yA1 VAL 112 HB 0.16 -0.04 0.01 -0.04 2.12 2.22 2c0yA1 VAL 112 HG13 0.20 0.07 -0.11 -0.04 0.97 1.09 2c0yA1 VAL 112 HG23 0.21 -0.00 -0.34 -0.04 0.95 0.77 2c0yA1 THR 113 H 0.05 0.11 0.00 -0.55 8.28 7.89 2c0yA1 THR 113 HA 0.07 0.10 0.37 -0.75 4.39 4.18 2c0yA1 THR 113 HB 0.05 -0.08 0.07 -0.04 4.32 4.31 2c0yA1 THR 113 HG23 0.04 -0.00 -0.21 -0.04 1.22 1.00 2c0yA1 GLU 114 H 0.08 0.04 0.10 -0.55 8.60 8.27 2c0yA1 GLU 114 HA 0.12 0.09 0.41 -0.75 4.29 4.16 2c0yA1 GLU 114 HB2 0.11 -0.06 0.07 -0.04 2.09 2.17 2c0yA1 GLU 114 HB3 0.24 0.06 0.04 -0.04 1.99 2.29 2c0yA1 GLU 114 HG2 0.10 -0.02 0.08 -0.04 2.34 2.46 2c0yA1 GLU 114 HG3 0.11 -0.00 0.04 -0.04 2.34 2.46 2c0yA1 VAL 115 H -0.10 0.11 0.14 -0.55 8.24 7.84 2c0yA1 VAL 115 HA -0.16 0.08 0.43 -0.75 4.13 3.72 2c0yA1 VAL 115 HB -0.59 -0.05 0.05 -0.04 2.12 1.49 2c0yA1 VAL 115 HG13 -0.20 0.03 -0.24 -0.04 0.97 0.52 2c0yA1 VAL 115 HG23 -0.23 0.04 0.06 -0.04 0.95 0.77 2c0yA1 LYS 116 H -0.23 0.15 0.19 -0.55 8.42 7.98 2c0yA1 LYS 116 HA -0.06 0.21 0.73 -0.75 4.32 4.45 2c0yA1 LYS 116 HB2 -0.82 -0.03 0.01 -0.04 1.87 1.00 2c0yA1 LYS 116 HB3 -0.30 -0.07 0.06 -0.04 1.79 1.44 2c0yA1 LYS 116 HG2 -0.05 0.09 0.01 -0.04 1.46 1.47 2c0yA1 LYS 116 HG3 0.18 -0.06 -0.00 -0.04 1.46 1.54 2c0yA1 LYS 116 HD2 0.05 -0.05 -0.04 -0.04 1.69 1.60 2c0yA1 LYS 116 HD3 0.00 0.16 -0.50 -0.04 1.68 1.30 2c0yA1 LYS 116 HE2 0.08 -0.08 -0.04 -0.04 2.99 2.91 2c0yA1 LYS 116 HE3 0.06 -0.03 -0.07 -0.04 2.99 2.92 2c0yA1 TYR 117 H -0.07 0.23 0.03 -0.55 8.29 7.94 2c0yA1 TYR 117 HA -0.08 0.09 0.65 -0.75 4.56 4.47 2c0yA1 TYR 117 HB2 -0.02 -0.00 -0.14 -0.04 3.06 2.85 2c0yA1 TYR 117 HB3 0.01 0.04 0.12 -0.04 2.98 3.11 2c0yA1 TYR 117 HD2 0.01 -0.00 -0.25 -0.04 7.15 6.86 2c0yA1 TYR 117 HE2 -0.33 0.03 -0.06 -0.04 6.85 6.45 2c0yA1 GLN 118 H -0.28 0.71 0.26 -0.55 8.47 8.61 2c0yA1 GLN 118 HA -0.05 -0.00 0.45 -0.75 4.36 4.00 2c0yA1 GLN 118 HB2 0.20 0.01 0.11 -0.04 2.15 2.43 2c0yA1 GLN 118 HB3 -0.16 -0.06 0.10 -0.04 2.02 1.86 2c0yA1 GLN 118 HG2 0.12 0.15 0.19 -0.04 2.40 2.81 2c0yA1 GLN 118 HG3 -0.04 0.18 -0.04 -0.04 2.39 2.44 2c0yA1 GLN 118 HE21 0.28 -0.10 0.09 -0.04 6.97 7.20 2c0yA1 GLN 118 HE22 0.12 0.22 0.02 -0.04 7.69 8.01 2c0yA1 GLY 119 H -0.60 0.03 -0.17 -0.55 8.43 7.15 2c0yA1 GLY 119 HA2 -0.33 0.04 0.25 -0.51 4.01 3.46 2c0yA1 GLY 119 HA3 0.05 0.09 0.40 -0.51 4.01 4.04 2c0yA1 SER 120 H 0.02 0.19 0.14 -0.55 8.46 8.26 2c0yA1 SER 120 HA -0.05 0.16 0.70 -0.75 4.49 4.54 2c0yA1 SER 120 HB2 -0.01 -0.02 0.20 -0.04 3.95 4.08 2c0yA1 SER 120 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 2c0yA1 CYS 121 H 0.07 0.36 -0.51 -0.55 8.50 7.87 2c0yA1 CYS 121 HA 0.06 0.16 0.77 -0.75 4.58 4.82 2c0yA1 CYS 121 HB2 0.02 0.26 -0.18 -0.04 2.97 3.02 2c0yA1 CYS 121 HB3 0.18 0.11 0.07 -0.04 2.97 3.30 2c0yA1 GLY 122 H 0.10 0.53 0.16 -0.55 8.43 8.67 2c0yA1 GLY 122 HA2 0.14 0.04 0.48 -0.51 4.01 4.16 2c0yA1 GLY 122 HA3 0.14 0.24 0.31 -0.51 4.01 4.20 2c0yA1 ALA 123 H 0.17 0.56 -0.21 -0.55 8.40 8.36 2c0yA1 ALA 123 HA -0.20 0.30 0.78 -0.75 4.34 4.47 2c0yA1 ALA 123 HB3 -0.18 0.00 -0.05 -0.04 1.41 1.13 2c0yA1 ALA 124 H 0.16 0.26 -0.21 -0.55 8.40 8.06 2c0yA1 ALA 124 HA 0.11 0.05 0.40 -0.75 4.34 4.15 2c0yA1 ALA 124 HB3 0.10 0.10 0.15 -0.04 1.41 1.72 2c0yA1 TRP 125 H 0.22 0.24 -0.35 -0.55 7.97 7.53 2c0yA1 TRP 125 HA -0.20 0.04 0.29 -0.75 4.62 4.00 2c0yA1 TRP 125 HB2 -0.21 -0.12 -0.44 -0.04 3.23 2.42 2c0yA1 TRP 125 HB3 -0.10 0.22 -0.15 -0.04 3.23 3.17 2c0yA1 TRP 125 HD1 -0.02 0.14 0.11 -0.04 7.22 7.40 2c0yA1 TRP 125 HE1 -0.04 0.42 -0.03 -0.04 10.20 10.52 2c0yA1 TRP 125 HE3 -0.25 -0.03 -0.47 -0.04 7.59 6.80 2c0yA1 TRP 125 HZ2 -0.10 -0.03 -0.05 -0.04 7.44 7.22 2c0yA1 TRP 125 HZ3 -0.24 -0.00 -0.08 -0.04 7.13 6.77 2c0yA1 TRP 125 HH2 -0.19 0.34 -0.25 -0.04 7.19 7.04 2c0yA1 ALA 126 H -1.59 0.27 -0.35 -0.55 8.40 6.19 2c0yA1 ALA 126 HA -0.73 0.07 0.40 -0.75 4.34 3.34 2c0yA1 ALA 126 HB3 -1.49 0.03 0.05 -0.04 1.41 -0.03 2c0yA1 PHE 127 H -0.44 0.42 -0.10 -0.55 8.34 7.67 2c0yA1 PHE 127 HA -0.27 -0.01 0.40 -0.75 4.62 3.98 2c0yA1 PHE 127 HB2 -0.27 0.11 0.09 -0.04 3.15 3.04 2c0yA1 PHE 127 HB3 -0.23 0.03 -0.06 -0.04 3.06 2.76 2c0yA1 PHE 127 HD2 -0.28 0.04 -0.10 -0.04 7.28 6.90 2c0yA1 PHE 127 HE2 -0.51 0.01 -0.03 -0.04 7.38 6.81 2c0yA1 PHE 127 HZ -1.88 0.04 -0.09 -0.04 7.32 5.34 2c0yA1 SER 128 H -0.14 0.55 -0.31 -0.55 8.46 8.02 2c0yA1 SER 128 HA -0.09 0.04 0.23 -0.75 4.49 3.91 2c0yA1 SER 128 HB2 -0.16 0.02 -0.25 -0.04 3.95 3.52 2c0yA1 SER 128 HB3 -0.16 0.03 0.06 -0.04 3.93 3.82 2c0yA1 ALA 129 H -0.23 0.42 -0.26 -0.55 8.40 7.79 2c0yA1 ALA 129 HA -0.11 0.04 0.39 -0.75 4.34 3.90 2c0yA1 ALA 129 HB3 -0.44 0.01 0.08 -0.04 1.41 1.02 2c0yA1 VAL 130 H -0.16 0.60 -0.05 -0.55 8.24 8.08 2c0yA1 VAL 130 HA 0.01 0.04 0.29 -0.75 4.13 3.72 2c0yA1 VAL 130 HB -0.05 -0.09 -0.08 -0.04 2.12 1.86 2c0yA1 VAL 130 HG13 -0.17 0.01 -0.31 -0.04 0.97 0.46 2c0yA1 VAL 130 HG23 -0.12 0.05 -0.00 -0.04 0.95 0.84 2c0yA1 GLY 131 H -0.03 0.51 -0.37 -0.55 8.43 7.99 2c0yA1 GLY 131 HA2 -0.00 -0.05 0.39 -0.51 4.01 3.84 2c0yA1 GLY 131 HA3 -0.02 0.11 0.27 -0.51 4.01 3.87 2c0yA1 ALA 132 H 0.04 0.49 -0.18 -0.55 8.40 8.21 2c0yA1 ALA 132 HA -0.03 0.06 0.35 -0.75 4.34 3.97 2c0yA1 ALA 132 HB3 0.12 0.03 0.13 -0.04 1.41 1.64 2c0yA1 LEU 133 H 0.09 0.40 -0.20 -0.55 8.37 8.11 2c0yA1 LEU 133 HA -0.05 0.06 0.43 -0.75 4.35 4.03 2c0yA1 LEU 133 HB2 0.10 -0.00 0.02 -0.04 1.64 1.71 2c0yA1 LEU 133 HB3 0.05 0.01 0.06 -0.04 1.64 1.72 2c0yA1 LEU 133 HG 0.01 -0.02 -0.19 -0.04 1.64 1.41 2c0yA1 LEU 133 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.84 2c0yA1 LEU 133 HD23 0.06 -0.02 -0.23 -0.04 0.89 0.66 2c0yA1 GLU 134 H 0.00 0.68 -0.12 -0.55 8.60 8.61 2c0yA1 GLU 134 HA 0.00 -0.01 0.44 -0.75 4.29 3.97 2c0yA1 GLU 134 HB2 0.00 0.21 0.23 -0.04 2.09 2.49 2c0yA1 GLU 134 HB3 0.01 -0.08 -0.01 -0.04 1.99 1.87 2c0yA1 GLU 134 HG2 0.02 0.27 0.17 -0.04 2.34 2.76 2c0yA1 GLU 134 HG3 0.01 0.04 0.11 -0.04 2.34 2.45 2c0yA1 ALA 135 H -0.06 0.37 -0.24 -0.55 8.40 7.92 2c0yA1 ALA 135 HA -0.06 0.09 0.57 -0.75 4.34 4.18 2c0yA1 ALA 135 HB3 -0.26 0.05 0.19 -0.04 1.41 1.35 2c0yA1 GLN 136 H -0.10 0.31 -0.09 -0.55 8.47 8.04 2c0yA1 GLN 136 HA -0.11 0.11 0.46 -0.75 4.36 4.07 2c0yA1 GLN 136 HB2 -0.06 0.06 0.12 -0.04 2.15 2.23 2c0yA1 GLN 136 HB3 -0.05 -0.18 0.09 -0.04 2.02 1.83 2c0yA1 GLN 136 HG2 -0.12 0.16 0.12 -0.04 2.40 2.52 2c0yA1 GLN 136 HG3 -0.06 0.10 -0.10 -0.04 2.39 2.28 2c0yA1 GLN 136 HE21 -0.28 0.39 0.02 -0.04 6.97 7.06 2c0yA1 GLN 136 HE22 -0.26 -0.03 -0.01 -0.04 7.69 7.36 2c0yA1 LEU 137 H -0.03 0.51 -0.19 -0.55 8.37 8.11 2c0yA1 LEU 137 HA -0.00 -0.02 0.47 -0.75 4.35 4.04 2c0yA1 LEU 137 HB2 0.00 -0.02 0.15 -0.04 1.64 1.73 2c0yA1 LEU 137 HB3 0.00 0.16 0.23 -0.04 1.64 2.00 2c0yA1 LEU 137 HG 0.02 0.05 -0.05 -0.04 1.64 1.62 2c0yA1 LEU 137 HD13 0.02 -0.04 0.16 -0.04 0.93 1.03 2c0yA1 LEU 137 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 2c0yA1 LYS 138 H -0.01 0.49 -0.10 -0.55 8.42 8.24 2c0yA1 LYS 138 HA 0.02 -0.05 0.29 -0.75 4.32 3.83 2c0yA1 LYS 138 HB2 0.02 0.04 0.13 -0.04 1.87 2.02 2c0yA1 LYS 138 HB3 0.02 0.14 0.09 -0.04 1.79 2.00 2c0yA1 LYS 138 HG2 0.04 -0.19 -0.38 -0.04 1.46 0.88 2c0yA1 LYS 138 HG3 0.05 0.31 0.06 -0.04 1.46 1.84 2c0yA1 LYS 138 HD2 0.08 0.03 -0.23 -0.04 1.69 1.53 2c0yA1 LYS 138 HD3 0.05 -0.16 -0.14 -0.04 1.68 1.39 2c0yA1 LYS 138 HE2 0.07 0.21 0.06 -0.04 2.99 3.28 2c0yA1 LYS 138 HE3 0.06 -0.03 -0.00 -0.04 2.99 2.98 2c0yA1 LEU 139 H -0.02 0.45 -0.24 -0.55 8.37 8.01 2c0yA1 LEU 139 HA 0.04 0.05 0.50 -0.75 4.35 4.19 2c0yA1 LEU 139 HB2 -0.04 0.08 0.17 -0.04 1.64 1.81 2c0yA1 LEU 139 HB3 0.01 -0.05 0.14 -0.04 1.64 1.69 2c0yA1 LEU 139 HG -0.05 0.09 0.06 -0.04 1.64 1.71 2c0yA1 LEU 139 HD13 -0.21 -0.02 0.02 -0.04 0.93 0.67 2c0yA1 LEU 139 HD23 0.18 -0.02 0.02 -0.04 0.89 1.02 2c0yA1 LYS 140 H 0.00 0.25 -0.52 -0.55 8.42 7.60 2c0yA1 LYS 140 HA 0.01 0.16 0.96 -0.75 4.32 4.69 2c0yA1 LYS 140 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 2c0yA1 LYS 140 HB3 0.00 0.04 0.22 -0.04 1.79 2.01 2c0yA1 LYS 140 HG2 0.01 -0.12 0.02 -0.04 1.46 1.33 2c0yA1 LYS 140 HG3 0.01 0.00 -0.12 -0.04 1.46 1.30 2c0yA1 LYS 140 HD2 0.01 0.03 0.16 -0.04 1.69 1.85 2c0yA1 LYS 140 HD3 0.01 0.03 0.08 -0.04 1.68 1.76 2c0yA1 LYS 140 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2c0yA1 LYS 140 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2c0yA1 THR 141 H 0.01 0.57 0.28 -0.55 8.28 8.59 2c0yA1 THR 141 HA 0.02 0.21 1.02 -0.75 4.39 4.88 2c0yA1 THR 141 HB 0.02 -0.05 0.14 -0.04 4.32 4.39 2c0yA1 THR 141 HG23 0.02 0.00 -0.03 -0.04 1.22 1.16 2c0yA1 GLY 142 H 0.02 0.39 0.14 -0.55 8.43 8.44 2c0yA1 GLY 142 HA2 0.03 0.16 0.41 -0.51 4.01 4.10 2c0yA1 GLY 142 HA3 0.03 0.05 0.56 -0.51 4.01 4.14 2c0yA1 LYS 143 H 0.02 0.07 -0.34 -0.55 8.42 7.62 2c0yA1 LYS 143 HA 0.03 0.18 1.00 -0.75 4.32 4.77 2c0yA1 LYS 143 HB2 0.03 -0.02 -0.09 -0.04 1.87 1.75 2c0yA1 LYS 143 HB3 0.02 0.05 -0.08 -0.04 1.79 1.74 2c0yA1 LYS 143 HG2 0.02 0.06 -0.07 -0.04 1.46 1.42 2c0yA1 LYS 143 HG3 0.03 -0.04 0.04 -0.04 1.46 1.44 2c0yA1 LYS 143 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.55 2c0yA1 LYS 143 HD3 0.02 0.00 -0.04 -0.04 1.68 1.63 2c0yA1 LYS 143 HE2 0.03 -0.01 0.00 -0.04 2.99 2.96 2c0yA1 LYS 143 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 2c0yA1 LEU 144 H 0.03 0.18 0.12 -0.55 8.37 8.15 2c0yA1 LEU 144 HA 0.03 0.12 0.60 -0.75 4.35 4.35 2c0yA1 LEU 144 HB2 0.05 0.24 0.08 -0.04 1.64 1.96 2c0yA1 LEU 144 HB3 0.04 -0.06 0.15 -0.04 1.64 1.73 2c0yA1 LEU 144 HG 0.04 -0.14 -0.35 -0.04 1.64 1.15 2c0yA1 LEU 144 HD13 0.04 0.02 -0.29 -0.04 0.93 0.65 2c0yA1 LEU 144 HD23 0.06 0.03 -0.28 -0.04 0.89 0.66 2c0yA1 VAL 145 H 0.03 0.31 0.16 -0.55 8.24 8.19 2c0yA1 VAL 145 HA 0.04 0.12 0.94 -0.75 4.13 4.47 2c0yA1 VAL 145 HB 0.03 0.05 0.02 -0.04 2.12 2.19 2c0yA1 VAL 145 HG13 0.04 0.01 -0.09 -0.04 0.97 0.88 2c0yA1 VAL 145 HG23 0.03 0.04 -0.34 -0.04 0.95 0.65 2c0yA1 SER 146 H 0.04 0.13 0.12 -0.55 8.46 8.20 2c0yA1 SER 146 HA 0.03 0.10 0.49 -0.75 4.49 4.35 2c0yA1 SER 146 HB2 0.04 -0.08 0.15 -0.04 3.95 4.02 2c0yA1 SER 146 HB3 0.04 0.04 0.00 -0.04 3.93 3.97 2c0yA1 LEU 147 H 0.01 0.17 0.18 -0.55 8.37 8.18 2c0yA1 LEU 147 HA 0.02 0.12 0.80 -0.75 4.35 4.55 2c0yA1 LEU 147 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.54 2c0yA1 LEU 147 HB3 0.00 0.04 -0.04 -0.04 1.64 1.60 2c0yA1 LEU 147 HG 0.02 0.13 -0.03 -0.04 1.64 1.72 2c0yA1 LEU 147 HD13 0.02 0.02 -0.16 -0.04 0.93 0.76 2c0yA1 LEU 147 HD23 0.04 0.02 -0.28 -0.04 0.89 0.63 2c0yA1 SER 148 H -0.00 0.74 0.03 -0.55 8.46 8.69 2c0yA1 SER 148 HA -0.09 0.01 0.45 -0.75 4.49 4.11 2c0yA1 SER 148 HB2 0.01 0.27 -0.47 -0.04 3.95 3.72 2c0yA1 SER 148 HB3 -0.08 -0.03 0.03 -0.04 3.93 3.81 2c0yA1 ALA 149 H -0.26 0.27 0.22 -0.55 8.40 8.08 2c0yA1 ALA 149 HA -0.49 0.13 0.37 -0.75 4.34 3.60 2c0yA1 ALA 149 HB3 -1.05 0.02 -0.01 -0.04 1.41 0.32 2c0yA1 GLN 150 H -0.19 0.17 -0.12 -0.55 8.47 7.78 2c0yA1 GLN 150 HA -0.14 0.00 0.34 -0.75 4.36 3.81 2c0yA1 GLN 150 HB2 0.02 -0.10 -0.07 -0.04 2.15 1.96 2c0yA1 GLN 150 HB3 -0.31 0.21 -0.16 -0.04 2.02 1.72 2c0yA1 GLN 150 HG2 0.10 0.29 -0.01 -0.04 2.40 2.74 2c0yA1 GLN 150 HG3 0.00 -0.01 -0.13 -0.04 2.39 2.21 2c0yA1 GLN 150 HE21 -0.08 0.40 0.17 -0.04 6.97 7.42 2c0yA1 GLN 150 HE22 -0.01 -0.03 0.06 -0.04 7.69 7.66 2c0yA1 ASN 151 H -0.57 0.14 -0.53 -0.55 8.53 7.03 2c0yA1 ASN 151 HA -0.76 0.01 0.33 -0.75 4.76 3.59 2c0yA1 ASN 151 HB2 -0.51 0.01 0.05 -0.04 2.88 2.38 2c0yA1 ASN 151 HB3 -0.20 0.27 0.08 -0.04 2.79 2.90 2c0yA1 ASN 151 HD21 0.34 0.06 -0.01 -0.04 7.03 7.38 2c0yA1 ASN 151 HD22 -0.00 -0.07 0.16 -0.04 7.74 7.79 2c0yA1 LEU 152 H -0.33 0.31 -0.29 -0.55 8.37 7.52 2c0yA1 LEU 152 HA -0.38 0.03 0.46 -0.75 4.35 3.70 2c0yA1 LEU 152 HB2 -0.52 0.10 0.17 -0.04 1.64 1.34 2c0yA1 LEU 152 HB3 -0.24 -0.01 0.01 -0.04 1.64 1.36 2c0yA1 LEU 152 HG -0.19 0.07 0.02 -0.04 1.64 1.49 2c0yA1 LEU 152 HD13 -0.26 -0.01 -0.01 -0.04 0.93 0.60 2c0yA1 LEU 152 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 2c0yA1 VAL 153 H -0.31 0.43 -0.10 -0.55 8.24 7.71 2c0yA1 VAL 153 HA 0.19 0.02 0.35 -0.75 4.13 3.94 2c0yA1 VAL 153 HB -0.12 0.08 0.16 -0.04 2.12 2.21 2c0yA1 VAL 153 HG13 0.04 -0.04 -0.18 -0.04 0.97 0.75 2c0yA1 VAL 153 HG23 -0.26 0.02 -0.09 -0.04 0.95 0.57 2c0yA1 ASP 154 H -0.10 0.62 -0.09 -0.55 8.40 8.29 2c0yA1 ASP 154 HA 0.03 0.09 0.49 -0.75 4.63 4.49 2c0yA1 ASP 154 HB2 0.12 -0.09 -0.03 -0.04 2.71 2.67 2c0yA1 ASP 154 HB3 0.10 0.03 -0.43 -0.04 2.70 2.37 2c0yA1 CYS 155 H -0.15 0.34 -0.23 -0.55 8.50 7.91 2c0yA1 CYS 155 HA -0.01 0.18 1.04 -0.75 4.58 5.04 2c0yA1 CYS 155 HB2 -0.45 0.11 0.09 -0.04 2.97 2.68 2c0yA1 CYS 155 HB3 0.04 -0.02 0.03 -0.04 2.97 2.98 2c0yA1 SER 156 H -0.45 0.35 0.09 -0.55 8.46 7.90 2c0yA1 SER 156 HA -0.47 0.06 0.62 -0.75 4.49 3.95 2c0yA1 SER 156 HB2 -1.00 -0.05 0.15 -0.04 3.95 3.01 2c0yA1 SER 156 HB3 -0.16 0.14 0.29 -0.04 3.93 4.17 2c0yA1 THR 157 H 0.08 0.36 -0.14 -0.55 8.28 8.03 2c0yA1 THR 157 HA -0.02 0.26 0.79 -0.75 4.39 4.67 2c0yA1 THR 157 HB 0.01 -0.09 0.18 -0.04 4.32 4.38 2c0yA1 THR 157 HG23 0.02 0.00 -0.36 -0.04 1.22 0.84 2c0yA1 GLU 158 H 0.01 0.17 0.14 -0.55 8.60 8.38 2c0yA1 GLU 158 HA -0.04 0.13 0.35 -0.75 4.29 3.98 2c0yA1 GLU 158 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 2c0yA1 GLU 158 HB3 -0.03 0.04 -0.00 -0.04 1.99 1.96 2c0yA1 GLU 158 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 2c0yA1 GLU 158 HG3 -0.02 0.05 0.06 -0.04 2.34 2.39 2c0yA1 LYS 159 H 0.01 0.08 -0.18 -0.55 8.42 7.78 2c0yA1 LYS 159 HA -0.13 0.07 0.38 -0.75 4.32 3.88 2c0yA1 LYS 159 HB2 -0.04 -0.04 0.10 -0.04 1.87 1.86 2c0yA1 LYS 159 HB3 -0.24 0.03 -0.03 -0.04 1.79 1.52 2c0yA1 LYS 159 HG2 -0.17 0.00 0.10 -0.04 1.46 1.35 2c0yA1 LYS 159 HG3 -0.10 0.00 0.03 -0.04 1.46 1.35 2c0yA1 LYS 159 HD2 -0.80 0.00 -0.09 -0.04 1.69 0.77 2c0yA1 LYS 159 HD3 -0.60 0.02 -0.04 -0.04 1.68 1.02 2c0yA1 LYS 159 HE2 -0.14 -0.01 0.01 -0.04 2.99 2.81 2c0yA1 LYS 159 HE3 -0.08 -0.00 -0.00 -0.04 2.99 2.86 2c0yA1 TYR 160 H 0.11 0.57 -0.46 -0.55 8.29 7.96 2c0yA1 TYR 160 HA -0.02 0.20 0.88 -0.75 4.56 4.87 2c0yA1 TYR 160 HB2 -0.07 0.07 -0.14 -0.04 3.06 2.87 2c0yA1 TYR 160 HB3 -0.04 -0.10 0.06 -0.04 2.98 2.86 2c0yA1 TYR 160 HD2 0.04 -0.04 -0.04 -0.04 7.15 7.07 2c0yA1 TYR 160 HE2 0.14 0.03 -0.16 -0.04 6.85 6.82 2c0yA1 GLY 161 H -0.05 0.60 -0.13 -0.55 8.43 8.31 2c0yA1 GLY 161 HA2 -0.09 0.02 0.28 -0.51 4.01 3.71 2c0yA1 GLY 161 HA3 -0.10 0.03 0.38 -0.51 4.01 3.81 2c0yA1 ASN 162 H -0.10 0.30 -0.45 -0.55 8.53 7.73 2c0yA1 ASN 162 HA -0.46 0.16 0.89 -0.75 4.76 4.60 2c0yA1 ASN 162 HB2 -0.27 0.36 0.17 -0.04 2.88 3.10 2c0yA1 ASN 162 HB3 -0.97 -0.08 0.14 -0.04 2.79 1.84 2c0yA1 ASN 162 HD21 -0.19 -0.15 -0.18 -0.04 7.03 6.47 2c0yA1 ASN 162 HD22 -0.19 0.26 -0.06 -0.04 7.74 7.71 2c0yA1 LYS 163 H -0.32 1.02 0.23 -0.55 8.42 8.80 2c0yA1 LYS 163 HA -0.05 0.11 0.81 -0.75 4.32 4.44 2c0yA1 LYS 163 HB2 -0.09 0.18 -0.17 -0.04 1.87 1.75 2c0yA1 LYS 163 HB3 -0.03 -0.11 0.10 -0.04 1.79 1.70 2c0yA1 LYS 163 HG2 -0.06 -0.04 -0.17 -0.04 1.46 1.15 2c0yA1 LYS 163 HG3 -0.12 0.04 -0.52 -0.04 1.46 0.82 2c0yA1 LYS 163 HD2 -0.08 0.11 -0.11 -0.04 1.69 1.57 2c0yA1 LYS 163 HD3 -0.05 -0.06 -0.05 -0.04 1.68 1.48 2c0yA1 LYS 163 HE2 -0.05 -0.05 -0.08 -0.04 2.99 2.77 2c0yA1 LYS 163 HE3 -0.07 0.04 -0.12 -0.04 2.99 2.79 2c0yA1 GLY 164 H 0.09 0.21 -0.15 -0.55 8.43 8.03 2c0yA1 GLY 164 HA2 0.37 0.07 0.31 -0.51 4.01 4.25 2c0yA1 GLY 164 HA3 0.13 -0.00 0.35 -0.51 4.01 3.98 2c0yA1 CYS 165 H 0.10 0.14 0.12 -0.55 8.50 8.31 2c0yA1 CYS 165 HA 0.17 -0.02 0.18 -0.75 4.58 4.15 2c0yA1 CYS 165 HB2 0.05 0.08 0.06 -0.04 2.97 3.11 2c0yA1 CYS 165 HB3 0.06 -0.03 0.16 -0.04 2.97 3.12 2c0yA1 ASN 166 H 0.09 0.68 -0.41 -0.55 8.53 8.35 2c0yA1 ASN 166 HA 0.04 0.10 0.79 -0.75 4.76 4.95 2c0yA1 ASN 166 HB2 0.00 0.15 0.11 -0.04 2.88 3.11 2c0yA1 ASN 166 HB3 -0.01 -0.01 0.17 -0.04 2.79 2.90 2c0yA1 ASN 166 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 2c0yA1 ASN 166 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 2c0yA1 GLY 167 H 0.21 0.25 -0.41 -0.55 8.43 7.93 2c0yA1 GLY 167 HA2 0.10 0.09 0.50 -0.51 4.01 4.18 2c0yA1 GLY 167 HA3 -0.08 0.34 0.86 -0.51 4.01 4.63 2c0yA1 GLY 168 H -0.49 0.69 0.39 -0.55 8.43 8.47 2c0yA1 GLY 168 HA2 -0.73 0.21 0.44 -0.51 4.01 3.42 2c0yA1 GLY 168 HA3 -2.29 -0.01 0.42 -0.51 4.01 1.63 2c0yA1 PHE 169 H -0.51 0.28 0.14 -0.55 8.34 7.69 2c0yA1 PHE 169 HA -0.15 0.14 0.78 -0.75 4.62 4.64 2c0yA1 PHE 169 HB2 -0.26 0.33 -0.23 -0.04 3.15 2.95 2c0yA1 PHE 169 HB3 -0.21 -0.09 -0.00 -0.04 3.06 2.72 2c0yA1 PHE 169 HD2 -0.17 -0.03 -0.05 -0.04 7.28 6.99 2c0yA1 PHE 169 HE2 -0.14 0.03 -0.05 -0.04 7.38 7.18 2c0yA1 PHE 169 HZ 0.07 0.11 -0.02 -0.04 7.32 7.43 2c0yA1 MET 170 H -1.18 0.22 0.08 -0.55 8.47 7.05 2c0yA1 MET 170 HA -0.45 0.11 0.38 -0.75 4.52 3.80 2c0yA1 MET 170 HB2 -0.71 0.06 0.03 -0.04 2.15 1.48 2c0yA1 MET 170 HB3 -0.78 0.05 -0.04 -0.04 2.03 1.22 2c0yA1 MET 170 HG2 -0.29 0.06 -0.08 -0.04 2.63 2.28 2c0yA1 MET 170 HG3 -0.31 0.17 0.05 -0.04 2.56 2.42 2c0yA1 MET 170 HE3 -0.26 0.06 -0.20 -0.04 2.10 1.66 2c0yA1 THR 171 H -0.48 0.15 -0.13 -0.55 8.28 7.27 2c0yA1 THR 171 HA -0.50 0.10 0.39 -0.75 4.39 3.63 2c0yA1 THR 171 HB -0.27 0.07 -0.05 -0.04 4.32 4.03 2c0yA1 THR 171 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 2c0yA1 THR 172 H -0.03 0.12 -0.22 -0.55 8.28 7.60 2c0yA1 THR 172 HA 0.10 0.10 0.45 -0.75 4.39 4.29 2c0yA1 THR 172 HB 0.14 0.08 0.13 -0.04 4.32 4.63 2c0yA1 THR 172 HG23 0.05 0.01 0.02 -0.04 1.22 1.26 2c0yA1 ALA 173 H -0.19 0.28 -0.33 -0.55 8.40 7.61 2c0yA1 ALA 173 HA -0.06 0.05 0.44 -0.75 4.34 4.01 2c0yA1 ALA 173 HB3 -0.08 0.03 0.06 -0.04 1.41 1.39 2c0yA1 PHE 174 H -0.44 0.52 -0.13 -0.55 8.34 7.74 2c0yA1 PHE 174 HA -0.04 0.00 0.32 -0.75 4.62 4.15 2c0yA1 PHE 174 HB2 -0.44 0.11 0.04 -0.04 3.15 2.82 2c0yA1 PHE 174 HB3 0.00 -0.02 -0.10 -0.04 3.06 2.90 2c0yA1 PHE 174 HD2 -0.30 -0.05 -0.13 -0.04 7.28 6.76 2c0yA1 PHE 174 HE2 -0.12 0.11 -0.13 -0.04 7.38 7.20 2c0yA1 PHE 174 HZ -0.09 0.04 0.00 -0.04 7.32 7.22 2c0yA1 GLN 175 H 0.05 0.45 -0.34 -0.55 8.47 8.08 2c0yA1 GLN 175 HA 0.23 0.03 0.35 -0.75 4.36 4.21 2c0yA1 GLN 175 HB2 0.26 0.05 0.11 -0.04 2.15 2.53 2c0yA1 GLN 175 HB3 0.30 0.12 0.13 -0.04 2.02 2.53 2c0yA1 GLN 175 HG2 0.23 0.00 -0.00 -0.04 2.40 2.59 2c0yA1 GLN 175 HG3 0.33 -0.02 -0.12 -0.04 2.39 2.55 2c0yA1 GLN 175 HE21 0.11 0.04 0.01 -0.04 6.97 7.09 2c0yA1 GLN 175 HE22 0.14 -0.04 0.04 -0.04 7.69 7.79 2c0yA1 TYR 176 H -0.06 0.50 -0.23 -0.55 8.29 7.96 2c0yA1 TYR 176 HA -0.37 0.01 0.42 -0.75 4.56 3.87 2c0yA1 TYR 176 HB2 -1.68 -0.03 0.10 -0.04 3.06 1.41 2c0yA1 TYR 176 HB3 -0.46 0.16 0.22 -0.04 2.98 2.85 2c0yA1 TYR 176 HD2 -0.26 0.03 -0.08 -0.04 7.15 6.79 2c0yA1 TYR 176 HE2 -0.11 -0.01 -0.12 -0.04 6.85 6.56 2c0yA1 ILE 177 H 0.02 0.49 -0.17 -0.55 8.25 8.04 2c0yA1 ILE 177 HA -0.40 0.08 0.27 -0.75 4.18 3.37 2c0yA1 ILE 177 HB 0.06 0.15 0.03 -0.04 1.89 2.09 2c0yA1 ILE 177 HG12 0.09 -0.05 -0.12 -0.04 1.49 1.38 2c0yA1 ILE 177 HG13 0.16 0.21 0.02 -0.04 1.21 1.56 2c0yA1 ILE 177 HG23 -0.01 -0.03 -0.34 -0.04 0.93 0.52 2c0yA1 ILE 177 HD13 0.14 -0.04 -0.19 -0.04 0.88 0.76 2c0yA1 ILE 178 H 0.00 0.46 -0.33 -0.55 8.25 7.84 2c0yA1 ILE 178 HA -0.02 0.20 0.49 -0.75 4.18 4.09 2c0yA1 ILE 178 HB 0.08 0.06 0.13 -0.04 1.89 2.12 2c0yA1 ILE 178 HG12 0.05 0.04 -0.52 -0.04 1.49 1.02 2c0yA1 ILE 178 HG13 0.11 0.25 -0.08 -0.04 1.21 1.45 2c0yA1 ILE 178 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 2c0yA1 ILE 178 HD13 0.16 -0.03 -0.28 -0.04 0.88 0.69 2c0yA1 ASP 179 H -0.01 0.66 0.03 -0.55 8.40 8.53 2c0yA1 ASP 179 HA -0.00 0.01 0.43 -0.75 4.63 4.32 2c0yA1 ASP 179 HB2 0.06 0.01 0.17 -0.04 2.71 2.92 2c0yA1 ASP 179 HB3 0.07 -0.07 0.02 -0.04 2.70 2.68 2c0yA1 ASN 180 H -0.40 0.88 -0.03 -0.55 8.53 8.42 2c0yA1 ASN 180 HA -0.23 -0.02 0.40 -0.75 4.76 4.15 2c0yA1 ASN 180 HB2 -1.16 -0.06 0.06 -0.04 2.88 1.68 2c0yA1 ASN 180 HB3 -0.84 0.08 0.05 -0.04 2.79 2.04 2c0yA1 ASN 180 HD21 -2.89 -0.22 -0.12 -0.04 7.03 3.76 2c0yA1 ASN 180 HD22 -0.90 0.72 0.02 -0.04 7.74 7.53 2c0yA1 LYS 181 H -0.15 0.29 -0.80 -0.55 8.42 7.20 2c0yA1 LYS 181 HA -0.05 0.07 0.37 -0.75 4.32 3.94 2c0yA1 LYS 181 HB2 -0.03 0.13 -0.04 -0.04 1.87 1.89 2c0yA1 LYS 181 HB3 -0.00 -0.12 0.25 -0.04 1.79 1.88 2c0yA1 LYS 181 HG2 -0.02 -0.00 0.09 -0.04 1.46 1.49 2c0yA1 LYS 181 HG3 -0.03 0.22 -0.08 -0.04 1.46 1.52 2c0yA1 LYS 181 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2c0yA1 LYS 181 HD3 0.00 -0.07 0.04 -0.04 1.68 1.61 2c0yA1 LYS 181 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 2c0yA1 LYS 181 HE3 -0.00 0.05 0.04 -0.04 2.99 3.03 2c0yA1 GLY 182 H -0.19 0.41 -0.07 -0.55 8.43 8.04 2c0yA1 GLY 182 HA2 0.01 0.06 0.48 -0.51 4.01 4.05 2c0yA1 GLY 182 HA3 0.08 0.14 0.72 -0.51 4.01 4.44 2c0yA1 ILE 183 H 0.11 0.61 0.30 -0.55 8.25 8.73 2c0yA1 ILE 183 HA 0.19 0.12 0.74 -0.75 4.18 4.47 2c0yA1 ILE 183 HB 0.06 0.04 -0.17 -0.04 1.89 1.78 2c0yA1 ILE 183 HG12 0.07 0.16 -0.08 -0.04 1.49 1.59 2c0yA1 ILE 183 HG13 0.11 -0.09 0.09 -0.04 1.21 1.27 2c0yA1 ILE 183 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 2c0yA1 ILE 183 HD13 -0.01 0.04 -0.12 -0.04 0.88 0.75 2c0yA1 ASP 184 H 0.33 0.08 0.09 -0.55 8.40 8.36 2c0yA1 ASP 184 HA 0.18 0.22 0.63 -0.75 4.63 4.90 2c0yA1 ASP 184 HB2 0.34 -0.08 0.06 -0.04 2.71 2.98 2c0yA1 ASP 184 HB3 0.22 0.11 0.05 -0.04 2.70 3.04 2c0yA1 SER 185 H 0.13 0.39 0.23 -0.55 8.46 8.66 2c0yA1 SER 185 HA 0.06 0.17 0.60 -0.75 4.49 4.57 2c0yA1 SER 185 HB2 0.06 0.03 0.13 -0.04 3.95 4.13 2c0yA1 SER 185 HB3 0.08 0.18 0.13 -0.04 3.93 4.27 2c0yA1 ASP 186 H 0.04 0.82 0.13 -0.55 8.40 8.84 2c0yA1 ASP 186 HA 0.04 0.09 0.17 -0.75 4.63 4.17 2c0yA1 ASP 186 HB2 0.02 0.13 -0.53 -0.04 2.71 2.29 2c0yA1 ASP 186 HB3 0.04 0.03 -0.09 -0.04 2.70 2.64 2c0yA1 ALA 187 H 0.04 0.12 -0.15 -0.55 8.40 7.87 2c0yA1 ALA 187 HA 0.03 0.07 0.29 -0.75 4.34 3.98 2c0yA1 ALA 187 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2c0yA1 SER 188 H 0.02 0.04 -0.37 -0.55 8.46 7.60 2c0yA1 SER 188 HA -0.15 0.13 0.51 -0.75 4.49 4.23 2c0yA1 SER 188 HB2 -0.48 0.01 0.08 -0.04 3.95 3.52 2c0yA1 SER 188 HB3 -0.16 -0.02 0.05 -0.04 3.93 3.77 2c0yA1 TYR 189 H 0.12 0.21 -0.58 -0.55 8.29 7.49 2c0yA1 TYR 189 HA -0.02 0.17 0.68 -0.75 4.56 4.63 2c0yA1 TYR 189 HB2 0.01 -0.02 -0.21 -0.04 3.06 2.79 2c0yA1 TYR 189 HB3 0.02 -0.08 0.07 -0.04 2.98 2.96 2c0yA1 TYR 189 HD2 0.05 0.07 -0.17 -0.04 7.15 7.05 2c0yA1 TYR 189 HE2 0.07 -0.01 -0.20 -0.04 6.85 6.67 2c0yA1 PRO 190 HA 0.11 -0.03 0.46 -0.51 4.44 4.47 2c0yA1 PRO 190 HB2 0.08 0.03 -0.07 -0.04 2.28 2.28 2c0yA1 PRO 190 HB3 0.06 0.06 0.05 -0.04 2.02 2.16 2c0yA1 PRO 190 HG2 0.06 -0.04 -0.08 -0.04 2.03 1.93 2c0yA1 PRO 190 HG3 0.03 0.06 -0.03 -0.04 2.03 2.04 2c0yA1 PRO 190 HD2 0.07 0.12 -0.10 -0.04 3.68 3.73 2c0yA1 PRO 190 HD3 0.04 0.32 -0.38 -0.04 3.65 3.59 2c0yA1 TYR 191 H 0.21 0.13 0.15 -0.55 8.29 8.23 2c0yA1 TYR 191 HA -0.02 -0.03 0.60 -0.75 4.56 4.37 2c0yA1 TYR 191 HB2 0.03 -0.09 0.14 -0.04 3.06 3.10 2c0yA1 TYR 191 HB3 0.12 0.09 0.16 -0.04 2.98 3.30 2c0yA1 TYR 191 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.06 2c0yA1 TYR 191 HE2 -0.00 0.12 -0.01 -0.04 6.85 6.92 2c0yA1 LYS 192 H -0.33 0.05 0.21 -0.55 8.42 7.80 2c0yA1 LYS 192 HA -0.11 0.25 0.79 -0.75 4.32 4.49 2c0yA1 LYS 192 HB2 -0.11 -0.05 -0.03 -0.04 1.87 1.64 2c0yA1 LYS 192 HB3 -0.08 0.03 0.04 -0.04 1.79 1.74 2c0yA1 LYS 192 HG2 -0.00 0.08 -0.36 -0.04 1.46 1.14 2c0yA1 LYS 192 HG3 0.00 0.01 -0.09 -0.04 1.46 1.34 2c0yA1 LYS 192 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 2c0yA1 LYS 192 HD3 -0.02 0.03 -0.09 -0.04 1.68 1.56 2c0yA1 LYS 192 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.85 2c0yA1 LYS 192 HE3 0.02 0.02 -0.19 -0.04 2.99 2.80 2c0yA1 ALA 193 H -1.49 -0.05 0.02 -0.55 8.40 6.33 2c0yA1 ALA 193 HA -0.63 -0.02 0.29 -0.75 4.34 3.23 2c0yA1 ALA 193 HB3 -0.10 0.06 -0.02 -0.04 1.41 1.31 2c0yA1 MET 194 H -0.23 0.09 -0.13 -0.55 8.47 7.64 2c0yA1 MET 194 HA -0.05 0.15 0.60 -0.75 4.52 4.46 2c0yA1 MET 194 HB2 -0.07 -0.06 -0.23 -0.04 2.15 1.75 2c0yA1 MET 194 HB3 -0.03 0.01 -0.08 -0.04 2.03 1.89 2c0yA1 MET 194 HG2 -0.04 0.03 0.02 -0.04 2.63 2.60 2c0yA1 MET 194 HG3 -0.08 0.29 -0.52 -0.04 2.56 2.21 2c0yA1 MET 194 HE3 -0.04 0.04 -0.04 -0.04 2.10 2.02 2c0yA1 ASP 195 H -0.01 0.22 0.07 -0.55 8.40 8.13 2c0yA1 ASP 195 HA 0.01 0.09 0.65 -0.75 4.63 4.62 2c0yA1 ASP 195 HB2 0.01 0.01 0.19 -0.04 2.71 2.88 2c0yA1 ASP 195 HB3 0.02 0.11 0.00 -0.04 2.70 2.79 2c0yA1 GLN 196 H 0.02 0.18 0.06 -0.55 8.47 8.18 2c0yA1 GLN 196 HA 0.02 0.21 0.90 -0.75 4.36 4.72 2c0yA1 GLN 196 HB2 0.05 0.06 -0.07 -0.04 2.15 2.15 2c0yA1 GLN 196 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 2c0yA1 GLN 196 HG2 -0.00 0.06 -0.48 -0.04 2.40 1.94 2c0yA1 GLN 196 HG3 -0.01 -0.01 -0.49 -0.04 2.39 1.85 2c0yA1 GLN 196 HE21 -0.02 0.03 -0.08 -0.04 6.97 6.86 2c0yA1 GLN 196 HE22 -0.02 -0.00 -0.13 -0.04 7.69 7.51 2c0yA1 LYS 197 H 0.03 0.09 0.09 -0.55 8.42 8.07 2c0yA1 LYS 197 HA 0.04 0.06 0.45 -0.75 4.32 4.12 2c0yA1 LYS 197 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 2c0yA1 LYS 197 HB3 0.02 -0.03 0.07 -0.04 1.79 1.80 2c0yA1 LYS 197 HG2 0.04 0.20 -0.37 -0.04 1.46 1.28 2c0yA1 LYS 197 HG3 0.04 -0.06 0.06 -0.04 1.46 1.46 2c0yA1 LYS 197 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 2c0yA1 LYS 197 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 2c0yA1 LYS 197 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2c0yA1 LYS 197 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.88 2c0yA1 CYS 198 H 0.07 0.12 0.18 -0.55 8.50 8.32 2c0yA1 CYS 198 HA 0.18 -0.05 0.29 -0.75 4.58 4.24 2c0yA1 CYS 198 HB2 0.09 0.27 0.04 -0.04 2.97 3.33 2c0yA1 CYS 198 HB3 0.10 -0.02 0.16 -0.04 2.97 3.17 2c0yA1 GLN 199 H 0.36 0.07 0.10 -0.55 8.47 8.45 2c0yA1 GLN 199 HA 0.00 0.27 0.88 -0.75 4.36 4.76 2c0yA1 GLN 199 HB2 -0.59 -0.04 0.03 -0.04 2.15 1.51 2c0yA1 GLN 199 HB3 -0.38 -0.01 0.14 -0.04 2.02 1.74 2c0yA1 GLN 199 HG2 -0.06 0.05 -0.15 -0.04 2.40 2.20 2c0yA1 GLN 199 HG3 -0.04 0.18 -0.25 -0.04 2.39 2.24 2c0yA1 GLN 199 HE21 -0.08 -0.02 -0.02 -0.04 6.97 6.81 2c0yA1 GLN 199 HE22 -0.07 0.01 -0.04 -0.04 7.69 7.56 2c0yA1 TYR 200 H 0.36 0.06 -0.14 -0.55 8.29 8.02 2c0yA1 TYR 200 HA 0.31 -0.05 0.30 -0.75 4.56 4.36 2c0yA1 TYR 200 HB2 0.26 -0.02 0.05 -0.04 3.06 3.32 2c0yA1 TYR 200 HB3 0.16 0.04 0.01 -0.04 2.98 3.15 2c0yA1 TYR 200 HD2 0.15 -0.08 -0.12 -0.04 7.15 7.06 2c0yA1 TYR 200 HE2 0.06 -0.06 -0.31 -0.04 6.85 6.51 2c0yA1 ASP 201 H -0.39 0.13 0.05 -0.55 8.40 7.64 2c0yA1 ASP 201 HA -0.22 0.20 0.90 -0.75 4.63 4.75 2c0yA1 ASP 201 HB2 -0.06 0.22 -0.05 -0.04 2.71 2.78 2c0yA1 ASP 201 HB3 0.07 -0.07 0.15 -0.04 2.70 2.81 2c0yA1 SER 202 H -0.30 0.26 0.02 -0.55 8.46 7.90 2c0yA1 SER 202 HA -0.24 0.09 0.28 -0.75 4.49 3.87 2c0yA1 SER 202 HB2 0.02 0.08 0.04 -0.04 3.95 4.05 2c0yA1 SER 202 HB3 0.09 0.08 0.07 -0.04 3.93 4.13 2c0yA1 LYS 203 H -0.17 0.02 -0.41 -0.55 8.42 7.31 2c0yA1 LYS 203 HA -0.22 0.09 0.35 -0.75 4.32 3.79 2c0yA1 LYS 203 HB2 -0.21 -0.02 0.06 -0.04 1.87 1.66 2c0yA1 LYS 203 HB3 -0.39 -0.02 -0.01 -0.04 1.79 1.32 2c0yA1 LYS 203 HG2 -1.11 0.03 -0.15 -0.04 1.46 0.19 2c0yA1 LYS 203 HG3 -0.35 0.01 0.06 -0.04 1.46 1.15 2c0yA1 LYS 203 HD2 -0.16 -0.01 -0.00 -0.04 1.69 1.47 2c0yA1 LYS 203 HD3 -0.26 -0.00 -0.04 -0.04 1.68 1.34 2c0yA1 LYS 203 HE2 -0.29 0.01 -0.03 -0.04 2.99 2.64 2c0yA1 LYS 203 HE3 -0.16 0.00 -0.00 -0.04 2.99 2.79 2c0yA1 TYR 204 H -0.08 0.45 -0.36 -0.55 8.29 7.76 2c0yA1 TYR 204 HA -0.02 0.28 0.91 -0.75 4.56 4.98 2c0yA1 TYR 204 HB2 -0.04 -0.00 0.09 -0.04 3.06 3.06 2c0yA1 TYR 204 HB3 -0.00 -0.11 0.18 -0.04 2.98 3.00 2c0yA1 TYR 204 HD2 -0.04 -0.00 -0.03 -0.04 7.15 7.04 2c0yA1 TYR 204 HE2 -0.03 -0.00 -0.04 -0.04 6.85 6.74 2c0yA1 ARG 205 H -0.02 0.49 -0.27 -0.55 8.46 8.11 2c0yA1 ARG 205 HA 0.14 -0.07 0.29 -0.75 4.34 3.95 2c0yA1 ARG 205 HB2 0.13 -0.05 0.06 -0.04 1.90 2.01 2c0yA1 ARG 205 HB3 0.05 0.09 0.12 -0.04 1.80 2.01 2c0yA1 ARG 205 HG2 0.07 -0.04 -0.29 -0.04 1.67 1.37 2c0yA1 ARG 205 HG3 0.14 -0.07 0.11 -0.04 1.67 1.81 2c0yA1 ARG 205 HD2 0.07 0.01 0.02 -0.04 3.22 3.29 2c0yA1 ARG 205 HD3 0.17 0.02 0.12 -0.04 3.22 3.49 2c0yA1 ALA 206 H 0.11 0.49 0.43 -0.55 8.40 8.88 2c0yA1 ALA 206 HA 0.06 0.22 0.86 -0.75 4.34 4.72 2c0yA1 ALA 206 HB3 0.07 -0.02 -0.03 -0.04 1.41 1.39 2c0yA1 ALA 207 H 0.08 0.28 0.25 -0.55 8.40 8.46 2c0yA1 ALA 207 HA 0.03 0.15 0.48 -0.75 4.34 4.25 2c0yA1 ALA 207 HB3 0.03 0.03 -0.07 -0.04 1.41 1.36 2c0yA1 THR 208 H 0.02 0.27 0.17 -0.55 8.28 8.19 2c0yA1 THR 208 HA 0.01 0.14 0.72 -0.75 4.39 4.50 2c0yA1 THR 208 HB 0.00 0.09 -0.05 -0.04 4.32 4.32 2c0yA1 THR 208 HG23 0.02 0.03 -0.26 -0.04 1.22 0.97 2c0yA1 CYS 209 H -0.01 0.37 0.01 -0.55 8.50 8.33 2c0yA1 CYS 209 HA -0.01 0.23 0.89 -0.75 4.58 4.93 2c0yA1 CYS 209 HB2 0.03 -0.05 -0.24 -0.04 2.97 2.67 2c0yA1 CYS 209 HB3 0.03 -0.01 -0.12 -0.04 2.97 2.83 2c0yA1 SER 210 H -0.01 0.72 0.39 -0.55 8.46 9.01 2c0yA1 SER 210 HA -0.00 0.17 0.91 -0.75 4.49 4.82 2c0yA1 SER 210 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.90 2c0yA1 SER 210 HB3 -0.00 -0.08 -0.01 -0.04 3.93 3.79 2c0yA1 LYS 211 H -0.02 0.30 0.30 -0.55 8.42 8.44 2c0yA1 LYS 211 HA -0.00 0.07 0.39 -0.75 4.32 4.03 2c0yA1 LYS 211 HB2 -0.14 -0.01 0.17 -0.04 1.87 1.85 2c0yA1 LYS 211 HB3 -0.06 0.21 -0.10 -0.04 1.79 1.80 2c0yA1 LYS 211 HG2 -0.04 -0.02 -0.22 -0.04 1.46 1.15 2c0yA1 LYS 211 HG3 -0.07 -0.01 -0.38 -0.04 1.46 0.95 2c0yA1 LYS 211 HD2 -0.10 0.03 -0.09 -0.04 1.69 1.49 2c0yA1 LYS 211 HD3 -0.05 0.01 -0.08 -0.04 1.68 1.51 2c0yA1 LYS 211 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 2c0yA1 LYS 211 HE3 -0.01 0.00 -0.15 -0.04 2.99 2.78 2c0yA1 TYR 212 H -0.33 0.31 0.23 -0.55 8.29 7.95 2c0yA1 TYR 212 HA -0.32 0.26 0.85 -0.75 4.56 4.59 2c0yA1 TYR 212 HB2 -0.28 0.01 -0.11 -0.04 3.06 2.64 2c0yA1 TYR 212 HB3 -0.28 -0.03 -0.18 -0.04 2.98 2.46 2c0yA1 TYR 212 HD2 0.05 0.01 -0.32 -0.04 7.15 6.84 2c0yA1 TYR 212 HE2 0.10 0.00 -0.08 -0.04 6.85 6.83 2c0yA1 THR 213 H -0.37 0.58 0.33 -0.55 8.28 8.27 2c0yA1 THR 213 HA -0.19 0.16 1.03 -0.75 4.39 4.64 2c0yA1 THR 213 HB -1.16 0.04 0.09 -0.04 4.32 3.26 2c0yA1 THR 213 HG23 0.09 -0.03 -0.12 -0.04 1.22 1.12 2c0yA1 GLU 214 H -0.00 0.22 0.22 -0.55 8.60 8.49 2c0yA1 GLU 214 HA 0.08 0.25 1.02 -0.75 4.29 4.89 2c0yA1 GLU 214 HB2 0.09 0.10 -0.15 -0.04 2.09 2.09 2c0yA1 GLU 214 HB3 0.12 0.10 -0.09 -0.04 1.99 2.08 2c0yA1 GLU 214 HG2 0.28 0.01 -0.14 -0.04 2.34 2.46 2c0yA1 GLU 214 HG3 0.34 -0.04 -0.15 -0.04 2.34 2.46 2c0yA1 LEU 215 H 0.02 0.70 0.18 -0.55 8.37 8.72 2c0yA1 LEU 215 HA -0.01 0.18 0.74 -0.75 4.35 4.50 2c0yA1 LEU 215 HB2 -0.06 -0.01 -0.05 -0.04 1.64 1.48 2c0yA1 LEU 215 HB3 -0.10 0.01 -0.04 -0.04 1.64 1.46 2c0yA1 LEU 215 HG -0.06 0.00 -0.29 -0.04 1.64 1.25 2c0yA1 LEU 215 HD13 -0.17 -0.02 -0.18 -0.04 0.93 0.53 2c0yA1 LEU 215 HD23 -0.55 0.01 -0.24 -0.04 0.89 0.07 2c0yA1 PRO 216 HA 0.05 0.01 0.44 -0.51 4.44 4.43 2c0yA1 PRO 216 HB2 0.05 0.04 0.00 -0.04 2.28 2.33 2c0yA1 PRO 216 HB3 0.06 0.07 0.09 -0.04 2.02 2.20 2c0yA1 PRO 216 HG2 0.01 -0.09 0.10 -0.04 2.03 2.02 2c0yA1 PRO 216 HG3 0.07 0.06 0.07 -0.04 2.03 2.18 2c0yA1 PRO 216 HD2 -0.01 0.04 0.15 -0.04 3.68 3.81 2c0yA1 PRO 216 HD3 0.08 0.25 0.13 -0.04 3.65 4.07 2c0yA1 TYR 217 H 0.11 0.07 0.20 -0.55 8.29 8.12 2c0yA1 TYR 217 HA -0.13 0.23 0.51 -0.75 4.56 4.42 2c0yA1 TYR 217 HB2 -0.19 0.12 0.23 -0.04 3.06 3.17 2c0yA1 TYR 217 HB3 -0.06 -0.06 0.17 -0.04 2.98 2.99 2c0yA1 TYR 217 HD2 -0.13 0.05 0.03 -0.04 7.15 7.05 2c0yA1 TYR 217 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.77 2c0yA1 GLY 218 H -0.59 0.30 -0.02 -0.55 8.43 7.57 2c0yA1 GLY 218 HA2 -0.46 -0.15 0.17 -0.51 4.01 3.07 2c0yA1 GLY 218 HA3 -0.84 0.04 0.28 -0.51 4.01 2.98 2c0yA1 ARG 219 H -0.14 0.51 -0.39 -0.55 8.46 7.89 2c0yA1 ARG 219 HA -0.03 0.13 0.90 -0.75 4.34 4.59 2c0yA1 ARG 219 HB2 -0.02 0.12 0.18 -0.04 1.90 2.14 2c0yA1 ARG 219 HB3 0.01 -0.19 0.11 -0.04 1.80 1.69 2c0yA1 ARG 219 HG2 -0.02 0.04 -0.22 -0.04 1.67 1.42 2c0yA1 ARG 219 HG3 -0.01 0.21 -0.28 -0.04 1.67 1.55 2c0yA1 ARG 219 HD2 0.04 0.03 -0.03 -0.04 3.22 3.21 2c0yA1 ARG 219 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 2c0yA1 GLU 220 H 0.04 0.31 0.04 -0.55 8.60 8.45 2c0yA1 GLU 220 HA 0.17 0.12 0.41 -0.75 4.29 4.24 2c0yA1 GLU 220 HB2 0.16 0.05 0.07 -0.04 2.09 2.33 2c0yA1 GLU 220 HB3 0.54 0.04 0.07 -0.04 1.99 2.60 2c0yA1 GLU 220 HG2 0.22 0.07 -0.05 -0.04 2.34 2.54 2c0yA1 GLU 220 HG3 0.11 0.10 -0.00 -0.04 2.34 2.50 2c0yA1 ASP 221 H 0.06 0.08 -0.24 -0.55 8.40 7.76 2c0yA1 ASP 221 HA 0.04 0.15 0.49 -0.75 4.63 4.56 2c0yA1 ASP 221 HB2 0.03 0.11 0.00 -0.04 2.71 2.81 2c0yA1 ASP 221 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 2c0yA1 VAL 222 H 0.05 0.08 -0.22 -0.55 8.24 7.60 2c0yA1 VAL 222 HA 0.10 0.12 0.37 -0.75 4.13 3.97 2c0yA1 VAL 222 HB 0.00 0.13 0.09 -0.04 2.12 2.30 2c0yA1 VAL 222 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 2c0yA1 VAL 222 HG23 0.07 -0.01 0.02 -0.04 0.95 1.00 2c0yA1 LEU 223 H 0.03 0.43 -0.16 -0.55 8.37 8.12 2c0yA1 LEU 223 HA -0.09 0.07 0.36 -0.75 4.35 3.94 2c0yA1 LEU 223 HB2 -0.18 0.06 0.04 -0.04 1.64 1.51 2c0yA1 LEU 223 HB3 -0.05 -0.03 0.09 -0.04 1.64 1.60 2c0yA1 LEU 223 HG -0.77 0.01 -0.26 -0.04 1.64 0.58 2c0yA1 LEU 223 HD13 -0.23 0.00 -0.00 -0.04 0.93 0.66 2c0yA1 LEU 223 HD23 -1.14 -0.02 -0.13 -0.04 0.89 -0.44 2c0yA1 LYS 224 H 0.27 0.38 -0.42 -0.55 8.42 8.10 2c0yA1 LYS 224 HA 0.34 -0.01 0.28 -0.75 4.32 4.18 2c0yA1 LYS 224 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 2c0yA1 LYS 224 HB3 0.01 0.22 0.12 -0.04 1.79 2.09 2c0yA1 LYS 224 HG2 -0.20 0.03 -0.26 -0.04 1.46 0.99 2c0yA1 LYS 224 HG3 -1.31 -0.05 -0.06 -0.04 1.46 0.01 2c0yA1 LYS 224 HD2 -0.39 -0.08 -0.05 -0.04 1.69 1.14 2c0yA1 LYS 224 HD3 -0.15 -0.00 -0.05 -0.04 1.68 1.44 2c0yA1 LYS 224 HE2 -0.11 0.05 -0.17 -0.04 2.99 2.73 2c0yA1 LYS 224 HE3 -0.45 0.04 -0.11 -0.04 2.99 2.43 2c0yA1 GLU 225 H 0.11 0.31 -0.36 -0.55 8.60 8.12 2c0yA1 GLU 225 HA 0.15 0.05 0.27 -0.75 4.29 4.01 2c0yA1 GLU 225 HB2 0.13 0.02 -0.02 -0.04 2.09 2.18 2c0yA1 GLU 225 HB3 0.20 0.10 0.07 -0.04 1.99 2.31 2c0yA1 GLU 225 HG2 0.26 -0.02 -0.27 -0.04 2.34 2.27 2c0yA1 GLU 225 HG3 0.14 0.03 -0.11 -0.04 2.34 2.37 2c0yA1 ALA 226 H 0.06 0.57 -0.13 -0.55 8.40 8.35 2c0yA1 ALA 226 HA 0.12 0.01 0.42 -0.75 4.34 4.13 2c0yA1 ALA 226 HB3 -0.25 0.01 0.03 -0.04 1.41 1.17 2c0yA1 VAL 227 H 0.18 0.60 -0.17 -0.55 8.24 8.30 2c0yA1 VAL 227 HA 0.21 0.28 0.27 -0.75 4.13 4.14 2c0yA1 VAL 227 HB 0.59 0.08 0.00 -0.04 2.12 2.75 2c0yA1 VAL 227 HG13 0.48 -0.04 -0.33 -0.04 0.97 1.04 2c0yA1 VAL 227 HG23 0.23 0.06 -0.02 -0.04 0.95 1.17 2c0yA1 ALA 228 H 0.35 0.49 -0.27 -0.55 8.40 8.42 2c0yA1 ALA 228 HA 0.18 -0.01 0.45 -0.75 4.34 4.21 2c0yA1 ALA 228 HB3 0.25 -0.01 0.03 -0.04 1.41 1.65 2c0yA1 ASN 229 H 0.20 0.47 -0.07 -0.55 8.53 8.58 2c0yA1 ASN 229 HA 0.18 0.19 0.97 -0.75 4.76 5.34 2c0yA1 ASN 229 HB2 0.14 0.02 0.04 -0.04 2.88 3.04 2c0yA1 ASN 229 HB3 0.10 -0.06 0.05 -0.04 2.79 2.84 2c0yA1 ASN 229 HD21 0.09 0.02 -0.01 -0.04 7.03 7.09 2c0yA1 ASN 229 HD22 0.13 -0.05 -0.03 -0.04 7.74 7.75 2c0yA1 LYS 230 H 0.08 0.60 0.11 -0.55 8.42 8.65 2c0yA1 LYS 230 HA -0.08 0.14 0.97 -0.75 4.32 4.60 2c0yA1 LYS 230 HB2 -0.52 0.12 0.16 -0.04 1.87 1.59 2c0yA1 LYS 230 HB3 -0.80 -0.03 -0.01 -0.04 1.79 0.91 2c0yA1 LYS 230 HG2 0.04 -0.06 -0.16 -0.04 1.46 1.24 2c0yA1 LYS 230 HG3 -0.13 -0.09 -0.03 -0.04 1.46 1.17 2c0yA1 LYS 230 HD2 0.09 -0.05 -0.03 -0.04 1.69 1.66 2c0yA1 LYS 230 HD3 -0.04 0.11 0.03 -0.04 1.68 1.75 2c0yA1 LYS 230 HE2 0.07 -0.04 -0.04 -0.04 2.99 2.95 2c0yA1 LYS 230 HE3 0.05 0.07 -0.11 -0.04 2.99 2.96 2c0yA1 GLY 231 H -0.06 0.43 0.19 -0.55 8.43 8.45 2c0yA1 GLY 231 HA2 -1.30 0.03 0.27 -0.51 4.01 2.50 2c0yA1 GLY 231 HA3 -0.90 0.17 0.82 -0.51 4.01 3.58 2c0yA1 PRO 232 HA -0.01 0.25 0.63 -0.51 4.44 4.80 2c0yA1 PRO 232 HB2 -0.14 0.00 0.06 -0.04 2.28 2.16 2c0yA1 PRO 232 HB3 -0.02 -0.06 -0.07 -0.04 2.02 1.83 2c0yA1 PRO 232 HG2 -0.18 0.07 0.07 -0.04 2.03 1.94 2c0yA1 PRO 232 HG3 -0.10 -0.06 0.16 -0.04 2.03 1.99 2c0yA1 PRO 232 HD2 -0.70 0.13 0.23 -0.04 3.68 3.30 2c0yA1 PRO 232 HD3 -2.15 0.11 0.23 -0.04 3.65 1.79 2c0yA1 VAL 233 H 0.01 0.38 0.37 -0.55 8.24 8.46 2c0yA1 VAL 233 HA 0.04 0.23 1.09 -0.75 4.13 4.74 2c0yA1 VAL 233 HB -0.04 -0.11 0.14 -0.04 2.12 2.07 2c0yA1 VAL 233 HG13 0.01 0.03 -0.16 -0.04 0.97 0.81 2c0yA1 VAL 233 HG23 -0.01 0.06 -0.17 -0.04 0.95 0.79 2c0yA1 SER 234 H 0.08 0.50 0.43 -0.55 8.46 8.93 2c0yA1 SER 234 HA -0.03 0.09 0.70 -0.75 4.49 4.50 2c0yA1 SER 234 HB2 0.10 0.05 0.18 -0.04 3.95 4.24 2c0yA1 SER 234 HB3 -0.10 -0.11 0.00 -0.04 3.93 3.69 2c0yA1 VAL 235 H -0.08 0.65 0.47 -0.55 8.24 8.72 2c0yA1 VAL 235 HA -0.01 0.29 0.74 -0.75 4.13 4.40 2c0yA1 VAL 235 HB -0.06 0.16 0.10 -0.04 2.12 2.28 2c0yA1 VAL 235 HG13 -0.13 -0.00 -0.27 -0.04 0.97 0.53 2c0yA1 VAL 235 HG23 -0.10 -0.05 -0.23 -0.04 0.95 0.53 2c0yA1 GLY 236 H 0.09 0.20 0.17 -0.55 8.43 8.34 2c0yA1 GLY 236 HA2 -0.05 0.28 1.05 -0.51 4.01 4.78 2c0yA1 GLY 236 HA3 0.04 -0.03 0.28 -0.51 4.01 3.78 2c0yA1 VAL 237 H -0.04 0.50 0.35 -0.55 8.24 8.49 2c0yA1 VAL 237 HA 0.01 0.40 0.72 -0.75 4.13 4.50 2c0yA1 VAL 237 HB -0.03 0.02 -0.04 -0.04 2.12 2.03 2c0yA1 VAL 237 HG13 0.00 -0.01 -0.32 -0.04 0.97 0.60 2c0yA1 VAL 237 HG23 -0.13 -0.01 -0.24 -0.04 0.95 0.53 2c0yA1 ASP 238 H -0.03 0.52 0.20 -0.55 8.40 8.55 2c0yA1 ASP 238 HA -0.04 0.07 0.74 -0.75 4.63 4.65 2c0yA1 ASP 238 HB2 0.03 0.09 -0.29 -0.04 2.71 2.50 2c0yA1 ASP 238 HB3 0.02 -0.03 0.25 -0.04 2.70 2.89 2c0yA1 ALA 239 H -0.16 0.20 0.09 -0.55 8.40 7.99 2c0yA1 ALA 239 HA -0.61 0.22 0.85 -0.75 4.34 4.04 2c0yA1 ALA 239 HB3 -0.90 0.02 -0.04 -0.04 1.41 0.45 2c0yA1 ARG 240 H -0.15 0.09 -0.16 -0.55 8.46 7.69 2c0yA1 ARG 240 HA -0.05 0.10 0.31 -0.75 4.34 3.95 2c0yA1 ARG 240 HB2 -0.15 0.04 0.14 -0.04 1.90 1.88 2c0yA1 ARG 240 HB3 -0.09 0.05 0.10 -0.04 1.80 1.82 2c0yA1 ARG 240 HG2 -0.19 -0.07 -0.00 -0.04 1.67 1.37 2c0yA1 ARG 240 HG3 -0.74 0.01 0.01 -0.04 1.67 0.91 2c0yA1 ARG 240 HD2 -0.13 0.00 0.05 -0.04 3.22 3.09 2c0yA1 ARG 240 HD3 -0.08 0.07 0.04 -0.04 3.22 3.21 2c0yA1 HIS 241 H -0.71 0.89 0.01 -0.55 8.41 8.06 2c0yA1 HIS 241 HA -0.14 0.27 0.77 -0.75 4.63 4.78 2c0yA1 HIS 241 HB2 -0.00 -0.07 -0.09 -0.04 3.26 3.06 2c0yA1 HIS 241 HB3 0.03 -0.09 -0.03 -0.04 3.20 3.07 2c0yA1 HIS 241 HD2 0.02 -0.02 -0.04 -0.04 6.97 6.88 2c0yA1 HIS 241 HE1 -0.03 -0.09 -0.11 -0.04 7.75 7.47 2c0yA1 PRO 242 HA 0.17 0.09 0.38 -0.51 4.44 4.57 2c0yA1 PRO 242 HB2 -0.81 0.02 0.01 -0.04 2.28 1.45 2c0yA1 PRO 242 HB3 -0.46 0.08 0.03 -0.04 2.02 1.63 2c0yA1 PRO 242 HG2 -0.25 0.08 0.04 -0.04 2.03 1.87 2c0yA1 PRO 242 HG3 -0.04 0.08 0.02 -0.04 2.03 2.05 2c0yA1 PRO 242 HD2 -0.01 0.11 0.18 -0.04 3.68 3.93 2c0yA1 PRO 242 HD3 -0.04 0.22 0.08 -0.04 3.65 3.87 2c0yA1 SER 243 H 0.10 0.11 -0.36 -0.55 8.46 7.76 2c0yA1 SER 243 HA 0.27 0.09 0.23 -0.75 4.49 4.33 2c0yA1 SER 243 HB2 0.51 0.05 -0.11 -0.04 3.95 4.36 2c0yA1 SER 243 HB3 0.36 0.04 -0.01 -0.04 3.93 4.28 2c0yA1 PHE 244 H 0.16 0.22 -0.30 -0.55 8.34 7.87 2c0yA1 PHE 244 HA -0.39 0.05 0.44 -0.75 4.62 3.97 2c0yA1 PHE 244 HB2 -0.22 -0.08 0.05 -0.04 3.15 2.85 2c0yA1 PHE 244 HB3 -0.37 0.20 0.18 -0.04 3.06 3.03 2c0yA1 PHE 244 HD2 -0.22 0.02 -0.24 -0.04 7.28 6.81 2c0yA1 PHE 244 HE2 -0.58 -0.01 -0.14 -0.04 7.38 6.60 2c0yA1 PHE 244 HZ -0.26 -0.00 -0.16 -0.04 7.32 6.86 2c0yA1 PHE 245 H -0.16 0.43 0.00 -0.55 8.34 8.06 2c0yA1 PHE 245 HA 0.60 0.01 0.34 -0.75 4.62 4.81 2c0yA1 PHE 245 HB2 0.06 0.05 0.06 -0.04 3.15 3.29 2c0yA1 PHE 245 HB3 0.01 -0.05 -0.00 -0.04 3.06 2.98 2c0yA1 PHE 245 HD2 0.14 -0.03 -0.09 -0.04 7.28 7.25 2c0yA1 PHE 245 HE2 -0.03 -0.03 -0.17 -0.04 7.38 7.11 2c0yA1 PHE 245 HZ -0.08 -0.03 -0.12 -0.04 7.32 7.05 2c0yA1 LEU 246 H 0.25 0.51 -0.32 -0.55 8.37 8.26 2c0yA1 LEU 246 HA 0.20 0.13 0.88 -0.75 4.35 4.81 2c0yA1 LEU 246 HB2 0.12 0.00 0.01 -0.04 1.64 1.73 2c0yA1 LEU 246 HB3 0.09 0.07 0.21 -0.04 1.64 1.97 2c0yA1 LEU 246 HG 0.14 0.03 -0.07 -0.04 1.64 1.70 2c0yA1 LEU 246 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 2c0yA1 LEU 246 HD23 0.10 0.04 -0.20 -0.04 0.89 0.78 2c0yA1 TYR 247 H 0.24 0.33 -0.38 -0.55 8.29 7.93 2c0yA1 TYR 247 HA 0.04 0.03 0.44 -0.75 4.56 4.31 2c0yA1 TYR 247 HB2 -0.28 0.03 0.14 -0.04 3.06 2.92 2c0yA1 TYR 247 HB3 -0.36 0.09 0.11 -0.04 2.98 2.78 2c0yA1 TYR 247 HD2 -0.40 -0.01 -0.16 -0.04 7.15 6.54 2c0yA1 TYR 247 HE2 -0.08 0.09 -0.21 -0.04 6.85 6.61 2c0yA1 ARG 248 H -0.47 0.50 0.39 -0.55 8.46 8.32 2c0yA1 ARG 248 HA -0.37 0.16 0.93 -0.75 4.34 4.31 2c0yA1 ARG 248 HB2 -0.13 -0.04 -0.32 -0.04 1.90 1.36 2c0yA1 ARG 248 HB3 -0.22 -0.04 -0.18 -0.04 1.80 1.33 2c0yA1 ARG 248 HG2 -0.15 0.00 -0.29 -0.04 1.67 1.19 2c0yA1 ARG 248 HG3 -0.07 0.01 -0.08 -0.04 1.67 1.47 2c0yA1 ARG 248 HD2 -0.08 -0.04 -0.15 -0.04 3.22 2.90 2c0yA1 ARG 248 HD3 -0.03 -0.02 -0.10 -0.04 3.22 3.03 2c0yA1 SER 249 H -0.50 0.27 0.25 -0.55 8.46 7.93 2c0yA1 SER 249 HA -0.37 0.12 0.53 -0.75 4.49 4.01 2c0yA1 SER 249 HB2 -0.07 -0.05 0.10 -0.04 3.95 3.89 2c0yA1 SER 249 HB3 -0.15 0.15 -0.26 -0.04 3.93 3.63 2c0yA1 GLY 250 H 0.05 0.12 0.16 -0.55 8.43 8.21 2c0yA1 GLY 250 HA2 0.10 0.02 0.36 -0.51 4.01 3.98 2c0yA1 GLY 250 HA3 0.19 0.28 0.96 -0.51 4.01 4.93 2c0yA1 VAL 251 H 0.22 0.56 0.16 -0.55 8.24 8.63 2c0yA1 VAL 251 HA 0.10 0.22 0.80 -0.75 4.13 4.49 2c0yA1 VAL 251 HB 0.17 -0.02 0.09 -0.04 2.12 2.31 2c0yA1 VAL 251 HG13 0.15 -0.01 -0.35 -0.04 0.97 0.72 2c0yA1 VAL 251 HG23 0.12 0.00 -0.12 -0.04 0.95 0.91 2c0yA1 TYR 252 H 0.11 0.91 0.31 -0.55 8.29 9.07 2c0yA1 TYR 252 HA -0.63 0.06 0.49 -0.75 4.56 3.72 2c0yA1 TYR 252 HB2 -0.58 0.05 -0.05 -0.04 3.06 2.44 2c0yA1 TYR 252 HB3 -0.25 -0.03 0.08 -0.04 2.98 2.74 2c0yA1 TYR 252 HD2 -0.37 0.01 -0.19 -0.04 7.15 6.57 2c0yA1 TYR 252 HE2 0.02 -0.03 -0.34 -0.04 6.85 6.46 2c0yA1 TYR 253 H -0.58 0.29 0.10 -0.55 8.29 7.55 2c0yA1 TYR 253 HA -0.42 0.05 0.64 -0.75 4.56 4.07 2c0yA1 TYR 253 HB2 -0.16 0.06 -0.13 -0.04 3.06 2.79 2c0yA1 TYR 253 HB3 0.02 0.01 0.10 -0.04 2.98 3.07 2c0yA1 TYR 253 HD2 -0.43 -0.01 -0.02 -0.04 7.15 6.66 2c0yA1 TYR 253 HE2 -0.04 0.03 -0.05 -0.04 6.85 6.76 2c0yA1 GLU 254 H -0.13 0.19 0.02 -0.55 8.60 8.13 2c0yA1 GLU 254 HA -0.24 0.29 0.94 -0.75 4.29 4.53 2c0yA1 GLU 254 HB2 -0.42 0.03 -0.10 -0.04 2.09 1.56 2c0yA1 GLU 254 HB3 -0.29 0.00 0.09 -0.04 1.99 1.76 2c0yA1 GLU 254 HG2 -0.43 0.02 -0.11 -0.04 2.34 1.77 2c0yA1 GLU 254 HG3 -0.36 -0.18 -0.21 -0.04 2.34 1.54 2c0yA1 PRO 255 HA -0.20 0.10 0.41 -0.51 4.44 4.23 2c0yA1 PRO 255 HB2 0.02 0.06 0.03 -0.04 2.28 2.35 2c0yA1 PRO 255 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 2c0yA1 PRO 255 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 2c0yA1 PRO 255 HG3 0.08 0.10 0.08 -0.04 2.03 2.24 2c0yA1 PRO 255 HD2 -0.03 0.09 0.26 -0.04 3.68 3.95 2c0yA1 PRO 255 HD3 -0.08 0.21 0.09 -0.04 3.65 3.83 2c0yA1 SER 256 H -0.12 -0.00 -0.44 -0.55 8.46 7.36 2c0yA1 SER 256 HA 0.00 0.19 0.61 -0.75 4.49 4.53 2c0yA1 SER 256 HB2 0.10 0.03 0.10 -0.04 3.95 4.14 2c0yA1 SER 256 HB3 0.04 -0.01 0.03 -0.04 3.93 3.95 2c0yA1 CYS 257 H -0.21 0.56 -0.26 -0.55 8.50 8.03 2c0yA1 CYS 257 HA -0.16 0.01 0.44 -0.75 4.58 4.11 2c0yA1 CYS 257 HB2 -0.34 0.21 0.21 -0.04 2.97 3.01 2c0yA1 CYS 257 HB3 -0.29 -0.15 0.03 -0.04 2.97 2.51 2c0yA1 THR 258 H 0.06 0.13 0.21 -0.55 8.28 8.13 2c0yA1 THR 258 HA 0.04 0.29 0.90 -0.75 4.39 4.88 2c0yA1 THR 258 HB 0.06 -0.06 0.18 -0.04 4.32 4.45 2c0yA1 THR 258 HG23 0.08 0.06 -0.12 -0.04 1.22 1.21 2c0yA1 GLN 259 H 0.07 0.21 0.12 -0.55 8.47 8.33 2c0yA1 GLN 259 HA 0.09 0.13 0.55 -0.75 4.36 4.38 2c0yA1 GLN 259 HB2 0.12 0.02 0.11 -0.04 2.15 2.35 2c0yA1 GLN 259 HB3 0.17 0.03 0.10 -0.04 2.02 2.27 2c0yA1 GLN 259 HG2 0.27 0.01 0.06 -0.04 2.40 2.70 2c0yA1 GLN 259 HG3 0.14 -0.08 0.12 -0.04 2.39 2.53 2c0yA1 GLN 259 HE21 0.11 0.09 0.02 -0.04 6.97 7.15 2c0yA1 GLN 259 HE22 0.18 -0.05 0.02 -0.04 7.69 7.80 2c0yA1 ASN 260 H 0.06 0.02 -0.27 -0.55 8.53 7.79 2c0yA1 ASN 260 HA 0.07 0.14 0.64 -0.75 4.76 4.85 2c0yA1 ASN 260 HB2 0.03 -0.05 0.15 -0.04 2.88 2.97 2c0yA1 ASN 260 HB3 0.01 0.12 0.07 -0.04 2.79 2.95 2c0yA1 ASN 260 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 2c0yA1 ASN 260 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 2c0yA1 VAL 261 H 0.08 0.29 -0.02 -0.55 8.24 8.04 2c0yA1 VAL 261 HA 0.01 -0.03 -0.15 -0.75 4.13 3.21 2c0yA1 VAL 261 HB 0.02 -0.13 -0.24 -0.04 2.12 1.73 2c0yA1 VAL 261 HG13 0.15 0.09 -0.21 -0.04 0.97 0.96 2c0yA1 VAL 261 HG23 -0.09 0.01 -0.10 -0.04 0.95 0.72 2c0yA1 ASN 262 H -0.01 0.42 0.38 -0.55 8.53 8.79 2c0yA1 ASN 262 HA -0.01 0.21 0.68 -0.75 4.76 4.89 2c0yA1 ASN 262 HB2 0.02 0.08 0.22 -0.04 2.88 3.15 2c0yA1 ASN 262 HB3 -0.01 0.18 -0.00 -0.04 2.79 2.91 2c0yA1 ASN 262 HD21 -0.06 -0.38 0.10 -0.04 7.03 6.65 2c0yA1 ASN 262 HD22 -0.03 0.22 -0.00 -0.04 7.74 7.88 2c0yA1 HIS 263 H 0.03 0.28 0.36 -0.55 8.41 8.53 2c0yA1 HIS 263 HA 0.02 0.12 0.92 -0.75 4.63 4.94 2c0yA1 HIS 263 HB2 -0.02 0.07 -0.15 -0.04 3.26 3.13 2c0yA1 HIS 263 HB3 -0.20 -0.04 0.05 -0.04 3.20 2.97 2c0yA1 HIS 263 HD2 -0.40 -0.03 -0.19 -0.04 6.97 6.30 2c0yA1 HIS 263 HE1 0.12 -0.07 0.02 -0.04 7.75 7.78 2c0yA1 GLY 264 H -0.15 0.07 0.05 -0.55 8.43 7.85 2c0yA1 GLY 264 HA2 -0.17 0.25 0.82 -0.51 4.01 4.40 2c0yA1 GLY 264 HA3 -0.14 -0.06 0.14 -0.51 4.01 3.44 2c0yA1 VAL 265 H -0.19 0.85 0.43 -0.55 8.24 8.77 2c0yA1 VAL 265 HA -0.28 0.16 0.82 -0.75 4.13 4.08 2c0yA1 VAL 265 HB -0.16 0.03 0.02 -0.04 2.12 1.98 2c0yA1 VAL 265 HG13 -0.40 -0.04 -0.30 -0.04 0.97 0.18 2c0yA1 VAL 265 HG23 -0.10 -0.00 -0.23 -0.04 0.95 0.57 2c0yA1 LEU 266 H -0.12 0.48 0.23 -0.55 8.37 8.41 2c0yA1 LEU 266 HA -0.05 0.24 1.04 -0.75 4.35 4.82 2c0yA1 LEU 266 HB2 -0.07 -0.00 -0.10 -0.04 1.64 1.43 2c0yA1 LEU 266 HB3 -0.07 -0.02 0.14 -0.04 1.64 1.65 2c0yA1 LEU 266 HG 0.02 -0.01 -0.45 -0.04 1.64 1.16 2c0yA1 LEU 266 HD13 -0.01 0.06 -0.30 -0.04 0.93 0.64 2c0yA1 LEU 266 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.66 2c0yA1 VAL 267 H -0.02 0.74 0.29 -0.55 8.24 8.70 2c0yA1 VAL 267 HA 0.13 0.16 0.84 -0.75 4.13 4.51 2c0yA1 VAL 267 HB -0.03 0.04 0.29 -0.04 2.12 2.37 2c0yA1 VAL 267 HG13 0.20 -0.02 -0.02 -0.04 0.97 1.09 2c0yA1 VAL 267 HG23 -0.18 -0.01 -0.06 -0.04 0.95 0.65 2c0yA1 VAL 268 H 0.24 0.59 0.37 -0.55 8.24 8.90 2c0yA1 VAL 268 HA 0.25 0.22 0.97 -0.75 4.13 4.82 2c0yA1 VAL 268 HB 0.31 -0.11 0.14 -0.04 2.12 2.42 2c0yA1 VAL 268 HG13 0.15 0.03 -0.15 -0.04 0.97 0.96 2c0yA1 VAL 268 HG23 0.36 0.01 -0.12 -0.04 0.95 1.16 2c0yA1 GLY 269 H 0.36 0.25 0.10 -0.55 8.43 8.60 2c0yA1 GLY 269 HA2 0.14 0.07 0.19 -0.51 4.01 3.90 2c0yA1 GLY 269 HA3 0.10 0.19 0.59 -0.51 4.01 4.38 2c0yA1 TYR 270 H -0.29 0.56 0.43 -0.55 8.29 8.45 2c0yA1 TYR 270 HA 0.01 0.04 0.69 -0.75 4.56 4.54 2c0yA1 TYR 270 HB2 -0.56 0.11 0.23 -0.04 3.06 2.80 2c0yA1 TYR 270 HB3 -0.04 -0.00 0.01 -0.04 2.98 2.90 2c0yA1 TYR 270 HD2 0.07 0.05 -0.31 -0.04 7.15 6.92 2c0yA1 TYR 270 HE2 0.03 0.14 -0.34 -0.04 6.85 6.64 2c0yA1 GLY 271 H -0.68 0.53 0.33 -0.55 8.43 8.06 2c0yA1 GLY 271 HA2 -0.20 0.26 0.54 -0.51 4.01 4.09 2c0yA1 GLY 271 HA3 -0.43 -0.01 0.45 -0.51 4.01 3.51 2c0yA1 ASP 272 H -0.23 0.30 0.14 -0.55 8.40 8.07 2c0yA1 ASP 272 HA -0.16 0.29 0.59 -0.75 4.63 4.59 2c0yA1 ASP 272 HB2 -0.06 0.00 -0.52 -0.04 2.71 2.08 2c0yA1 ASP 272 HB3 -0.16 0.11 -0.36 -0.04 2.70 2.24 2c0yA1 LEU 273 H 0.19 0.74 0.08 -0.55 8.37 8.84 2c0yA1 LEU 273 HA 0.12 0.14 0.91 -0.75 4.35 4.77 2c0yA1 LEU 273 HB2 0.21 0.00 -0.08 -0.04 1.64 1.73 2c0yA1 LEU 273 HB3 0.17 0.04 0.13 -0.04 1.64 1.94 2c0yA1 LEU 273 HG 0.08 0.03 -0.18 -0.04 1.64 1.53 2c0yA1 LEU 273 HD13 0.06 -0.01 0.01 -0.04 0.93 0.96 2c0yA1 LEU 273 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 2c0yA1 ASN 274 H 0.04 0.20 0.06 -0.55 8.53 8.29 2c0yA1 ASN 274 HA 0.02 0.05 0.31 -0.75 4.76 4.38 2c0yA1 ASN 274 HB2 0.04 0.22 0.01 -0.04 2.88 3.10 2c0yA1 ASN 274 HB3 0.02 0.03 0.23 -0.04 2.79 3.02 2c0yA1 ASN 274 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 2c0yA1 ASN 274 HD22 0.04 0.05 -0.03 -0.04 7.74 7.76 2c0yA1 GLY 275 H 0.01 0.04 -0.44 -0.55 8.43 7.50 2c0yA1 GLY 275 HA2 -0.02 0.00 0.24 -0.51 4.01 3.72 2c0yA1 GLY 275 HA3 -0.01 0.23 0.70 -0.51 4.01 4.42 2c0yA1 LYS 276 H 0.03 0.43 -0.51 -0.55 8.42 7.81 2c0yA1 LYS 276 HA -0.02 0.07 0.51 -0.75 4.32 4.13 2c0yA1 LYS 276 HB2 0.10 0.00 0.19 -0.04 1.87 2.11 2c0yA1 LYS 276 HB3 0.05 0.02 0.00 -0.04 1.79 1.82 2c0yA1 LYS 276 HG2 0.02 0.08 0.02 -0.04 1.46 1.54 2c0yA1 LYS 276 HG3 0.05 -0.02 0.06 -0.04 1.46 1.51 2c0yA1 LYS 276 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 2c0yA1 LYS 276 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.57 2c0yA1 LYS 276 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 2c0yA1 LYS 276 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 2c0yA1 GLU 277 H -0.06 0.18 0.27 -0.55 8.60 8.44 2c0yA1 GLU 277 HA -0.20 0.17 0.75 -0.75 4.29 4.26 2c0yA1 GLU 277 HB2 -0.16 0.07 0.13 -0.04 2.09 2.08 2c0yA1 GLU 277 HB3 -0.29 0.01 0.11 -0.04 1.99 1.78 2c0yA1 GLU 277 HG2 -0.15 0.00 -0.01 -0.04 2.34 2.14 2c0yA1 GLU 277 HG3 -0.10 0.09 0.12 -0.04 2.34 2.41 2c0yA1 TYR 278 H -0.55 0.64 0.33 -0.55 8.29 8.16 2c0yA1 TYR 278 HA -0.13 0.10 0.72 -0.75 4.56 4.50 2c0yA1 TYR 278 HB2 0.08 0.01 -0.20 -0.04 3.06 2.91 2c0yA1 TYR 278 HB3 0.02 0.05 -0.51 -0.04 2.98 2.51 2c0yA1 TYR 278 HD2 0.06 0.09 -0.64 -0.04 7.15 6.61 2c0yA1 TYR 278 HE2 0.03 0.01 -0.43 -0.04 6.85 6.42 2c0yA1 TRP 279 H 0.40 0.76 0.27 -0.55 7.97 8.86 2c0yA1 TRP 279 HA 0.25 0.21 0.94 -0.75 4.62 5.26 2c0yA1 TRP 279 HB2 0.17 -0.04 0.10 -0.04 3.23 3.42 2c0yA1 TRP 279 HB3 0.16 0.04 -0.03 -0.04 3.23 3.36 2c0yA1 TRP 279 HD1 0.14 0.19 -0.17 -0.04 7.22 7.33 2c0yA1 TRP 279 HE1 0.05 -0.22 0.01 -0.04 10.20 10.01 2c0yA1 TRP 279 HE3 0.22 0.20 0.06 -0.04 7.59 8.03 2c0yA1 TRP 279 HZ2 -0.04 -0.13 0.04 -0.04 7.44 7.27 2c0yA1 TRP 279 HZ3 0.17 0.07 -0.19 -0.04 7.13 7.13 2c0yA1 TRP 279 HH2 -0.10 0.02 -0.12 -0.04 7.19 6.96 2c0yA1 LEU 280 H 0.50 0.85 0.10 -0.55 8.37 9.27 2c0yA1 LEU 280 HA 0.28 0.09 0.62 -0.75 4.35 4.58 2c0yA1 LEU 280 HB2 0.33 0.02 -0.19 -0.04 1.64 1.76 2c0yA1 LEU 280 HB3 0.28 -0.10 -0.02 -0.04 1.64 1.76 2c0yA1 LEU 280 HG 0.26 -0.03 -0.27 -0.04 1.64 1.56 2c0yA1 LEU 280 HD13 0.05 0.02 -0.14 -0.04 0.93 0.82 2c0yA1 LEU 280 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 2c0yA1 VAL 281 H 0.21 0.62 0.27 -0.55 8.24 8.80 2c0yA1 VAL 281 HA 0.14 0.24 1.09 -0.75 4.13 4.85 2c0yA1 VAL 281 HB 0.06 0.13 0.16 -0.04 2.12 2.42 2c0yA1 VAL 281 HG13 -0.02 -0.02 -0.32 -0.04 0.97 0.56 2c0yA1 VAL 281 HG23 0.17 -0.01 -0.24 -0.04 0.95 0.83 2c0yA1 LYS 282 H 0.00 0.75 0.38 -0.55 8.42 8.99 2c0yA1 LYS 282 HA -0.86 0.09 0.71 -0.75 4.32 3.52 2c0yA1 LYS 282 HB2 -0.13 -0.04 0.06 -0.04 1.87 1.72 2c0yA1 LYS 282 HB3 -0.15 -0.05 0.19 -0.04 1.79 1.74 2c0yA1 LYS 282 HG2 -0.39 0.21 -0.12 -0.04 1.46 1.12 2c0yA1 LYS 282 HG3 -0.83 0.01 -0.01 -0.04 1.46 0.59 2c0yA1 LYS 282 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 2c0yA1 LYS 282 HD3 -0.11 -0.07 -0.07 -0.04 1.68 1.39 2c0yA1 LYS 282 HE2 -0.16 -0.09 -0.10 -0.04 2.99 2.60 2c0yA1 LYS 282 HE3 -0.03 0.11 -0.16 -0.04 2.99 2.87 2c0yA1 ASN 283 H -0.38 0.52 0.32 -0.55 8.53 8.44 2c0yA1 ASN 283 HA -0.38 0.11 0.76 -0.75 4.76 4.50 2c0yA1 ASN 283 HB2 -0.30 0.03 -0.02 -0.04 2.88 2.55 2c0yA1 ASN 283 HB3 -0.38 0.08 0.05 -0.04 2.79 2.49 2c0yA1 ASN 283 HD21 -3.12 -0.00 -0.07 -0.04 7.03 3.79 2c0yA1 ASN 283 HD22 -1.89 0.08 -0.12 -0.04 7.74 5.78 2c0yA1 SER 284 H -0.64 0.14 0.07 -0.55 8.46 7.49 2c0yA1 SER 284 HA -0.34 0.24 0.88 -0.75 4.49 4.52 2c0yA1 SER 284 HB2 -0.93 -0.11 0.09 -0.04 3.95 2.96 2c0yA1 SER 284 HB3 -0.42 0.09 -0.09 -0.04 3.93 3.47 2c0yA1 TRP 285 H -0.09 0.26 -0.07 -0.55 7.97 7.53 2c0yA1 TRP 285 HA -0.23 0.05 0.99 -0.75 4.62 4.67 2c0yA1 TRP 285 HB2 -0.25 0.08 0.08 -0.04 3.23 3.10 2c0yA1 TRP 285 HB3 0.02 0.00 0.20 -0.04 3.23 3.41 2c0yA1 TRP 285 HD1 -0.22 0.20 -0.44 -0.04 7.22 6.72 2c0yA1 TRP 285 HE1 -0.04 0.01 -0.02 -0.04 10.20 10.11 2c0yA1 TRP 285 HE3 -0.96 0.05 -0.00 -0.04 7.59 6.63 2c0yA1 TRP 285 HZ2 -0.82 0.02 -0.05 -0.04 7.44 6.55 2c0yA1 TRP 285 HZ3 0.16 0.10 -0.08 -0.04 7.13 7.27 2c0yA1 TRP 285 HH2 0.17 0.00 -0.10 -0.04 7.19 7.23 2c0yA1 GLY 286 H 0.07 0.57 -0.12 -0.55 8.43 8.41 2c0yA1 GLY 286 HA2 0.13 0.10 0.06 -0.51 4.01 3.79 2c0yA1 GLY 286 HA3 0.33 0.05 0.38 -0.51 4.01 4.26 2c0yA1 HIS 287 H 0.26 0.16 0.06 -0.55 8.41 8.34 2c0yA1 HIS 287 HA 0.15 0.19 0.12 -0.75 4.63 4.33 2c0yA1 HIS 287 HB2 0.06 -0.02 0.06 -0.04 3.26 3.32 2c0yA1 HIS 287 HB3 0.08 0.03 0.01 -0.04 3.20 3.28 2c0yA1 HIS 287 HD2 0.09 0.06 0.05 -0.04 6.97 7.13 2c0yA1 HIS 287 HE1 0.03 0.06 0.01 -0.04 7.75 7.81 2c0yA1 ASN 288 H 0.24 0.04 -0.26 -0.55 8.53 8.00 2c0yA1 ASN 288 HA 0.21 0.20 0.62 -0.75 4.76 5.02 2c0yA1 ASN 288 HB2 0.29 -0.03 0.04 -0.04 2.88 3.13 2c0yA1 ASN 288 HB3 0.33 0.00 0.16 -0.04 2.79 3.24 2c0yA1 ASN 288 HD21 0.03 0.04 -0.00 -0.04 7.03 7.06 2c0yA1 ASN 288 HD22 0.16 -0.00 0.01 -0.04 7.74 7.88 2c0yA1 PHE 289 H 0.40 0.29 -0.55 -0.55 8.34 7.92 2c0yA1 PHE 289 HA 0.25 0.13 0.85 -0.75 4.62 5.09 2c0yA1 PHE 289 HB2 0.46 0.01 -0.00 -0.04 3.15 3.58 2c0yA1 PHE 289 HB3 0.25 0.06 -0.08 -0.04 3.06 3.24 2c0yA1 PHE 289 HD2 0.20 -0.01 -0.22 -0.04 7.28 7.21 2c0yA1 PHE 289 HE2 0.03 0.06 -0.17 -0.04 7.38 7.26 2c0yA1 PHE 289 HZ -0.66 -0.02 -0.09 -0.04 7.32 6.51 2c0yA1 GLY 290 H -0.68 0.28 0.13 -0.55 8.43 7.62 2c0yA1 GLY 290 HA2 -0.51 0.13 0.24 -0.51 4.01 3.36 2c0yA1 GLY 290 HA3 -0.39 -0.01 0.21 -0.51 4.01 3.32 2c0yA1 GLU 291 H 0.14 0.65 0.26 -0.55 8.60 9.09 2c0yA1 GLU 291 HA 0.02 0.13 0.79 -0.75 4.29 4.48 2c0yA1 GLU 291 HB2 0.13 -0.01 0.15 -0.04 2.09 2.31 2c0yA1 GLU 291 HB3 0.04 -0.03 0.09 -0.04 1.99 2.05 2c0yA1 GLU 291 HG2 -0.02 0.02 0.09 -0.04 2.34 2.39 2c0yA1 GLU 291 HG3 -0.02 0.12 0.09 -0.04 2.34 2.48 2c0yA1 GLU 292 H 0.09 0.35 0.10 -0.55 8.60 8.60 2c0yA1 GLU 292 HA 0.18 0.15 0.41 -0.75 4.29 4.27 2c0yA1 GLU 292 HB2 0.17 0.13 0.12 -0.04 2.09 2.46 2c0yA1 GLU 292 HB3 0.19 -0.05 0.22 -0.04 1.99 2.30 2c0yA1 GLU 292 HG2 0.07 -0.10 -0.27 -0.04 2.34 2.00 2c0yA1 GLU 292 HG3 0.05 -0.01 -0.11 -0.04 2.34 2.23 2c0yA1 GLY 293 H 0.19 0.58 -0.38 -0.55 8.43 8.27 2c0yA1 GLY 293 HA2 0.25 0.09 0.24 -0.51 4.01 4.08 2c0yA1 GLY 293 HA3 0.04 0.01 0.61 -0.51 4.01 4.16 2c0yA1 TYR 294 H 0.34 0.44 -0.40 -0.55 8.29 8.13 2c0yA1 TYR 294 HA 0.07 0.13 1.02 -0.75 4.56 5.02 2c0yA1 TYR 294 HB2 0.05 0.17 0.02 -0.04 3.06 3.27 2c0yA1 TYR 294 HB3 0.05 -0.06 -0.08 -0.04 2.98 2.84 2c0yA1 TYR 294 HD2 0.05 0.06 -0.36 -0.04 7.15 6.86 2c0yA1 TYR 294 HE2 0.04 -0.01 -0.09 -0.04 6.85 6.75 2c0yA1 ILE 295 H 0.10 0.73 0.31 -0.55 8.25 8.83 2c0yA1 ILE 295 HA -0.10 0.12 0.80 -0.75 4.18 4.25 2c0yA1 ILE 295 HB -0.35 0.06 -0.18 -0.04 1.89 1.38 2c0yA1 ILE 295 HG12 -0.58 -0.03 -0.50 -0.04 1.49 0.34 2c0yA1 ILE 295 HG13 -2.16 0.02 -0.07 -0.04 1.21 -1.04 2c0yA1 ILE 295 HG23 -0.16 -0.01 -0.08 -0.04 0.93 0.64 2c0yA1 ILE 295 HD13 -1.33 -0.00 -0.12 -0.04 0.88 -0.62 2c0yA1 ARG 296 H -0.10 0.27 0.11 -0.55 8.46 8.19 2c0yA1 ARG 296 HA 0.04 0.33 0.95 -0.75 4.34 4.91 2c0yA1 ARG 296 HB2 -0.14 0.24 0.19 -0.04 1.90 2.15 2c0yA1 ARG 296 HB3 -0.49 -0.03 -0.07 -0.04 1.80 1.17 2c0yA1 ARG 296 HG2 -0.37 0.01 -0.15 -0.04 1.67 1.12 2c0yA1 ARG 296 HG3 -0.14 -0.05 -0.16 -0.04 1.67 1.28 2c0yA1 ARG 296 HD2 -1.67 -0.01 -0.19 -0.04 3.22 1.31 2c0yA1 ARG 296 HD3 -0.52 -0.00 -0.15 -0.04 3.22 2.50 2c0yA1 MET 297 H 0.24 0.50 0.26 -0.55 8.47 8.93 2c0yA1 MET 297 HA 0.22 0.16 0.98 -0.75 4.52 5.13 2c0yA1 MET 297 HB2 0.34 -0.02 0.03 -0.04 2.15 2.46 2c0yA1 MET 297 HB3 0.40 0.05 -0.02 -0.04 2.03 2.42 2c0yA1 MET 297 HG2 0.07 -0.01 -0.17 -0.04 2.63 2.49 2c0yA1 MET 297 HG3 0.01 -0.00 -0.35 -0.04 2.56 2.18 2c0yA1 MET 297 HE3 0.27 0.00 -0.11 -0.04 2.10 2.21 2c0yA1 ALA 298 H 0.27 0.61 0.25 -0.55 8.40 8.98 2c0yA1 ALA 298 HA 0.12 0.18 0.41 -0.75 4.34 4.29 2c0yA1 ALA 298 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.38 2c0yA1 ARG 299 H -0.02 0.65 0.14 -0.55 8.46 8.68 2c0yA1 ARG 299 HA 0.12 0.04 0.81 -0.75 4.34 4.55 2c0yA1 ARG 299 HB2 -0.95 -0.04 -0.30 -0.04 1.90 0.57 2c0yA1 ARG 299 HB3 -0.44 -0.00 -0.39 -0.04 1.80 0.93 2c0yA1 ARG 299 HG2 -0.53 0.02 -0.22 -0.04 1.67 0.90 2c0yA1 ARG 299 HG3 -0.89 -0.12 -0.02 -0.04 1.67 0.59 2c0yA1 ARG 299 HD2 -1.70 0.02 -0.07 -0.04 3.22 1.43 2c0yA1 ARG 299 HD3 -2.75 0.02 -0.19 -0.04 3.22 0.26 2c0yA1 ASN 300 H 0.15 0.07 0.09 -0.55 8.53 8.30 2c0yA1 ASN 300 HA 0.06 -0.08 0.33 -0.75 4.76 4.32 2c0yA1 ASN 300 HB2 -0.08 0.26 0.06 -0.04 2.88 3.07 2c0yA1 ASN 300 HB3 -0.03 0.01 0.22 -0.04 2.79 2.95 2c0yA1 ASN 300 HD21 -0.21 0.06 -0.08 -0.04 7.03 6.76 2c0yA1 ASN 300 HD22 -0.16 0.07 -0.09 -0.04 7.74 7.52 2c0yA1 LYS 301 H 0.14 -0.05 -0.27 -0.55 8.42 7.69 2c0yA1 LYS 301 HA 0.04 0.27 0.72 -0.75 4.32 4.59 2c0yA1 LYS 301 HB2 0.12 -0.08 -0.18 -0.04 1.87 1.69 2c0yA1 LYS 301 HB3 0.13 0.03 0.08 -0.04 1.79 1.99 2c0yA1 LYS 301 HG2 -0.05 0.20 -0.44 -0.04 1.46 1.12 2c0yA1 LYS 301 HG3 -0.16 -0.03 -0.12 -0.04 1.46 1.11 2c0yA1 LYS 301 HD2 -0.18 -0.04 -0.01 -0.04 1.69 1.42 2c0yA1 LYS 301 HD3 -0.06 0.06 0.07 -0.04 1.68 1.70 2c0yA1 LYS 301 HE2 -0.34 -0.03 -0.02 -0.04 2.99 2.56 2c0yA1 LYS 301 HE3 -0.22 -0.00 -0.00 -0.04 2.99 2.72 2c0yA1 GLY 302 H 0.08 0.17 -0.15 -0.55 8.43 7.98 2c0yA1 GLY 302 HA2 0.07 0.07 0.26 -0.51 4.01 3.90 2c0yA1 GLY 302 HA3 0.10 0.15 0.33 -0.51 4.01 4.08 2c0yA1 ASN 303 H 0.12 -0.06 -0.14 -0.55 8.53 7.91 2c0yA1 ASN 303 HA 0.12 -0.04 0.23 -0.75 4.76 4.31 2c0yA1 ASN 303 HB2 -0.06 0.06 -0.08 -0.04 2.88 2.75 2c0yA1 ASN 303 HB3 0.02 0.28 0.04 -0.04 2.79 3.09 2c0yA1 ASN 303 HD21 -0.07 0.02 -0.03 -0.04 7.03 6.91 2c0yA1 ASN 303 HD22 -0.11 0.13 0.02 -0.04 7.74 7.74 2c0yA1 HIS 304 H 0.30 -0.03 -0.25 -0.55 8.41 7.89 2c0yA1 HIS 304 HA 0.12 0.13 0.28 -0.75 4.63 4.41 2c0yA1 HIS 304 HB2 0.22 0.07 0.00 -0.04 3.26 3.52 2c0yA1 HIS 304 HB3 0.23 0.13 0.07 -0.04 3.20 3.59 2c0yA1 HIS 304 HD2 0.24 0.01 -0.04 -0.04 6.97 7.13 2c0yA1 HIS 304 HE1 -0.59 0.14 -0.05 -0.04 7.75 7.20 2c0yA1 CYS 305 H -0.19 0.23 0.10 -0.55 8.50 8.10 2c0yA1 CYS 305 HA -0.11 0.18 0.40 -0.75 4.58 4.30 2c0yA1 CYS 305 HB2 -0.04 0.20 0.02 -0.04 2.97 3.11 2c0yA1 CYS 305 HB3 -0.05 -0.18 0.27 -0.04 2.97 2.98 2c0yA1 GLY 306 H 0.04 0.57 -0.37 -0.55 8.43 8.12 2c0yA1 GLY 306 HA2 0.06 0.02 0.30 -0.51 4.01 3.88 2c0yA1 GLY 306 HA3 0.10 0.08 0.45 -0.51 4.01 4.13 2c0yA1 ILE 307 H 0.04 0.40 -0.46 -0.55 8.25 7.68 2c0yA1 ILE 307 HA -0.03 0.26 0.27 -0.75 4.18 3.93 2c0yA1 ILE 307 HB 0.05 0.11 0.00 -0.04 1.89 2.00 2c0yA1 ILE 307 HG12 -0.43 -0.02 -0.15 -0.04 1.49 0.86 2c0yA1 ILE 307 HG13 -0.12 0.01 -0.08 -0.04 1.21 0.99 2c0yA1 ILE 307 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.71 2c0yA1 ILE 307 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.64 2c0yA1 ALA 308 H -0.06 -0.02 -0.46 -0.55 8.40 7.32 2c0yA1 ALA 308 HA -0.17 0.30 0.76 -0.75 4.34 4.48 2c0yA1 ALA 308 HB3 -0.13 -0.01 -0.15 -0.04 1.41 1.07 2c0yA1 SER 309 H 0.01 0.72 -0.24 -0.55 8.46 8.40 2c0yA1 SER 309 HA -0.07 -0.16 0.65 -0.75 4.49 4.15 2c0yA1 SER 309 HB2 0.27 0.15 0.17 -0.04 3.95 4.50 2c0yA1 SER 309 HB3 -0.03 -0.00 0.11 -0.04 3.93 3.97 2c0yA1 PHE 310 H 0.18 0.13 -0.13 -0.55 8.34 7.97 2c0yA1 PHE 310 HA 0.11 0.28 0.82 -0.75 4.62 5.08 2c0yA1 PHE 310 HB2 0.17 -0.12 0.14 -0.04 3.15 3.29 2c0yA1 PHE 310 HB3 0.41 -0.03 0.10 -0.04 3.06 3.50 2c0yA1 PHE 310 HD2 0.05 -0.02 -0.09 -0.04 7.28 7.18 2c0yA1 PHE 310 HE2 -0.11 0.06 -0.14 -0.04 7.38 7.15 2c0yA1 PHE 310 HZ -0.13 -0.03 -0.04 -0.04 7.32 7.08 2c0yA1 PRO 311 HA 0.02 0.41 0.85 -0.51 4.44 5.21 2c0yA1 PRO 311 HB2 -0.05 -0.04 -0.04 -0.04 2.28 2.11 2c0yA1 PRO 311 HB3 -0.08 0.04 0.03 -0.04 2.02 1.97 2c0yA1 PRO 311 HG2 -0.10 0.05 -0.08 -0.04 2.03 1.86 2c0yA1 PRO 311 HG3 -0.10 -0.01 -0.09 -0.04 2.03 1.80 2c0yA1 PRO 311 HD2 -0.02 0.25 -0.11 -0.04 3.68 3.76 2c0yA1 PRO 311 HD3 -0.04 -0.01 -0.85 -0.04 3.65 2.70 2c0yA1 SER 312 H 0.06 0.62 0.39 -0.55 8.46 8.97 2c0yA1 SER 312 HA 0.04 0.32 0.76 -0.75 4.49 4.85 2c0yA1 SER 312 HB2 0.19 -0.01 -0.03 -0.04 3.95 4.06 2c0yA1 SER 312 HB3 0.14 0.02 -0.22 -0.04 3.93 3.83 2c0yA1 TYR 313 H -0.24 0.44 0.35 -0.55 8.29 8.29 2c0yA1 TYR 313 HA -0.13 0.08 0.83 -0.75 4.56 4.60 2c0yA1 TYR 313 HB2 -0.12 0.24 0.10 -0.04 3.06 3.23 2c0yA1 TYR 313 HB3 -0.07 -0.04 -0.10 -0.04 2.98 2.73 2c0yA1 TYR 313 HD2 -0.09 0.14 -0.22 -0.04 7.15 6.94 2c0yA1 TYR 313 HE2 -0.03 -0.01 -0.11 -0.04 6.85 6.66 2c0yA1 PRO 314 HA -0.36 0.15 0.90 -0.51 4.44 4.61 2c0yA1 PRO 314 HB2 -0.37 0.03 0.06 -0.04 2.28 1.96 2c0yA1 PRO 314 HB3 -1.72 -0.07 0.04 -0.04 2.02 0.23 2c0yA1 PRO 314 HG2 -0.20 0.11 -0.22 -0.04 2.03 1.68 2c0yA1 PRO 314 HG3 -0.30 -0.01 -0.12 -0.04 2.03 1.55 2c0yA1 PRO 314 HD2 -0.12 0.26 0.17 -0.04 3.68 3.95 2c0yA1 PRO 314 HD3 -0.57 0.04 0.12 -0.04 3.65 3.19 2c0yA1 GLU 315 H -0.11 0.41 0.38 -0.55 8.60 8.73 2c0yA1 GLU 315 HA -0.02 0.13 0.67 -0.75 4.29 4.31 2c0yA1 GLU 315 HB2 -0.01 -0.07 -0.01 -0.04 2.09 1.96 2c0yA1 GLU 315 HB3 0.01 0.06 0.00 -0.04 1.99 2.03 2c0yA1 GLU 315 HG2 0.09 0.09 0.07 -0.04 2.34 2.55 2c0yA1 GLU 315 HG3 0.15 0.02 -0.53 -0.04 2.34 1.94 2c0yA1 ILE 316 H -0.02 0.18 0.05 -0.55 8.25 7.91 2c0yA1 ILE 316 HA -0.01 0.34 0.22 -0.75 4.18 3.98 2c0yA1 ILE 316 HB -0.00 0.04 0.05 -0.04 1.89 1.94 2c0yA1 ILE 316 HG12 -0.02 -0.04 -0.04 -0.04 1.49 1.36 2c0yA1 ILE 316 HG13 -0.01 0.10 -0.06 -0.04 1.21 1.21 2c0yA1 ILE 316 HG23 0.00 -0.00 0.00 -0.04 0.93 0.89 2c0yA1 ILE 316 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77