============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TRP 5 1.040 46.250 -3.415 23.540 -99.200 -91.000 TRP6 5 1.020 45.569 -3.352 21.273 -99.200 -91.000 TYR 17 0.840 50.395 -10.791 28.728 -99.200 -91.000 PHE 26 1.000 52.621 -4.808 11.173 -99.200 -91.000 PHE 49 1.000 42.500 -2.271 50.075 -99.200 -91.000 TYR 102 0.840 50.551 -8.632 44.930 -99.200 -91.000 TYR 123 0.840 38.591 -5.000 49.016 -99.200 -91.000 PHE 151 1.000 31.646 -12.386 6.265 -99.200 -91.000 PHE 155 1.000 29.769 -15.546 2.767 -99.200 -91.000 HIS 157 0.900 21.547 -9.491 8.908 -99.200 -91.000 TRP 162 1.040 8.588 -7.200 8.415 -99.200 -91.000 TRP6 162 1.020 7.243 -6.153 10.059 -99.200 -91.000 PHE 178 1.000 8.293 9.751 32.481 -99.200 -91.000 HIS 180 0.900 2.159 14.000 24.365 -99.200 -91.000 HIS 197 0.900 4.063 16.874 47.072 -99.200 -91.000 PHE 232 1.000 -0.792 3.134 26.531 -99.200 -91.000 PHE 247 1.000 -0.210 -6.236 27.480 -99.200 -91.000 HIS 250 0.900 8.510 -4.709 23.452 -99.200 -91.000 PHE 264 1.000 7.578 -5.642 33.956 -99.200 -91.000 HIS 266 0.900 1.193 2.516 37.586 -99.200 -91.000 TYR 271 0.840 -2.248 -10.413 31.201 -99.200 -91.000 PHE 272 1.000 -1.647 -11.529 35.737 -99.200 -91.000 PHE 276 1.000 -2.246 -6.746 41.364 -99.200 -91.000 TYR 279 0.840 -7.841 -12.385 45.921 -99.200 -91.000 PHE 314 1.000 -1.611 -12.719 40.502 -99.200 -91.000 HIS 337 0.900 6.179 -15.331 34.652 -99.200 -91.000 HIS 357 0.900 5.338 -12.908 12.793 -99.200 -91.000 TRP 359 1.040 9.817 -16.034 19.206 -99.200 -91.000 TRP6 359 1.020 9.861 -17.604 17.434 -99.200 -91.000 TYR 377 0.840 13.214 8.910 23.612 -99.200 -91.000 TYR 381 0.840 12.141 1.033 18.977 -99.200 -91.000 PHE 394 1.000 14.543 -1.662 6.806 -99.200 -91.000 TYR 415 0.840 20.269 6.159 28.995 -99.200 -91.000 HIS 418 0.900 19.264 6.539 36.347 -99.200 -91.000 PHE 422 1.000 12.854 13.085 43.617 -99.200 -91.000 HIS 443 0.900 6.162 19.731 35.273 -99.200 -91.000 TRP 451 1.040 8.303 16.475 38.883 -99.200 -91.000 TRP6 451 1.020 10.585 16.949 39.292 -99.200 -91.000 TRP 464 1.040 24.886 15.593 20.009 -99.200 -91.000 TRP6 464 1.020 22.920 16.916 19.930 -99.200 -91.000 PHE 481 1.000 22.494 18.349 14.933 -99.200 -91.000 TRP 482 1.040 17.447 11.131 14.111 -99.200 -91.000 TRP6 482 1.020 16.449 8.986 14.206 -99.200 -91.000 HIS 489 0.900 16.306 17.897 26.704 -99.200 -91.000 TYR 500 0.840 26.240 26.174 21.269 -99.200 -91.000 HIS 504 0.900 31.266 23.494 14.784 -99.200 -91.000 TYR 544 0.840 15.192 3.532 23.142 -99.200 -91.000 PHE 549 1.000 18.299 3.158 12.111 -99.200 -91.000 PHE 573 1.000 40.275 6.072 18.902 -99.200 -91.000 HIS 584 0.900 35.520 -16.594 24.622 -99.200 -91.000 HIS 593 0.900 40.458 -23.038 19.744 -99.200 -91.000 TRP 596 1.040 38.881 -11.699 22.799 -99.200 -91.000 TRP6 596 1.020 37.090 -10.994 24.177 -99.200 -91.000 PHE 602 1.000 42.227 -8.376 14.408 -99.200 -91.000 PHE 609 1.000 47.880 2.430 13.524 -99.200 -91.000 HIS 611 0.900 42.940 11.221 18.061 -99.200 -91.000 HIS 655 0.900 45.822 -11.808 18.025 -99.200 -91.000 PHE 656 1.000 51.102 -16.112 10.026 -99.200 -91.000 TRP 657 1.040 46.506 -17.271 8.657 -99.200 -91.000 TRP6 657 1.020 47.601 -17.446 6.564 -99.200 -91.000 PHE 661 1.000 45.367 -12.543 4.931 -99.200 -91.000 TRP 662 1.040 48.475 -3.531 8.931 -99.200 -91.000 TRP6 662 1.020 48.748 -3.210 11.262 -99.200 -91.000 PHE 679 1.000 55.237 -2.372 7.738 -99.200 -91.000 TYR 710 0.840 40.065 -16.840 35.689 -99.200 -91.000 TYR 711 0.840 39.497 -13.330 39.100 -99.200 -91.000 PHE 728 1.000 53.306 -13.856 14.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0tA1 ALA 2 HA 0.07 -0.08 0.22 -0.75 4.34 3.79 2b0tA1 ALA 2 HB3 0.09 0.00 0.02 -0.04 1.41 1.49 2b0tA1 LYS 3 H 0.08 0.23 0.16 -0.55 8.42 8.33 2b0tA1 LYS 3 HA 0.09 0.23 0.96 -0.75 4.32 4.84 2b0tA1 LYS 3 HB2 0.06 0.00 -0.07 -0.04 1.87 1.82 2b0tA1 LYS 3 HB3 0.06 0.01 -0.15 -0.04 1.79 1.66 2b0tA1 LYS 3 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 2b0tA1 LYS 3 HG3 0.06 -0.01 -0.18 -0.04 1.46 1.29 2b0tA1 LYS 3 HD2 0.04 -0.05 -0.12 -0.04 1.69 1.52 2b0tA1 LYS 3 HD3 0.04 -0.02 -0.18 -0.04 1.68 1.48 2b0tA1 LYS 3 HE2 0.04 0.02 -0.12 -0.04 2.99 2.89 2b0tA1 LYS 3 HE3 0.04 0.02 -0.10 -0.04 2.99 2.91 2b0tA1 ILE 4 H 0.10 0.82 0.38 -0.55 8.25 9.00 2b0tA1 ILE 4 HA 0.09 0.30 0.95 -0.75 4.18 4.77 2b0tA1 ILE 4 HB 0.11 -0.03 0.09 -0.04 1.89 2.01 2b0tA1 ILE 4 HG12 0.06 0.04 -0.11 -0.04 1.49 1.44 2b0tA1 ILE 4 HG13 0.10 0.02 -0.20 -0.04 1.21 1.09 2b0tA1 ILE 4 HG23 0.11 -0.03 -0.23 -0.04 0.93 0.74 2b0tA1 ILE 4 HD13 -0.08 -0.02 -0.16 -0.04 0.88 0.58 2b0tA1 ILE 5 H 0.08 0.70 0.42 -0.55 8.25 8.89 2b0tA1 ILE 5 HA 0.10 0.31 0.96 -0.75 4.18 4.81 2b0tA1 ILE 5 HB 0.03 -0.07 0.16 -0.04 1.89 1.97 2b0tA1 ILE 5 HG12 0.05 0.11 -0.12 -0.04 1.49 1.49 2b0tA1 ILE 5 HG13 0.03 -0.06 -0.10 -0.04 1.21 1.04 2b0tA1 ILE 5 HG23 0.04 -0.03 -0.27 -0.04 0.93 0.64 2b0tA1 ILE 5 HD13 0.05 0.02 -0.22 -0.04 0.88 0.69 2b0tA1 TRP 6 H 0.25 0.81 0.27 -0.55 7.97 8.75 2b0tA1 TRP 6 HA -0.01 0.13 0.84 -0.75 4.62 4.83 2b0tA1 TRP 6 HB2 -0.01 0.03 -0.08 -0.04 3.23 3.13 2b0tA1 TRP 6 HB3 -0.02 -0.04 -0.00 -0.04 3.23 3.12 2b0tA1 TRP 6 HD1 -0.04 -0.04 -0.34 -0.04 7.22 6.76 2b0tA1 TRP 6 HE1 -0.01 -0.06 -0.04 -0.04 10.20 10.05 2b0tA1 TRP 6 HE3 -0.03 0.04 -0.11 -0.04 7.59 7.44 2b0tA1 TRP 6 HZ2 0.01 -0.06 -0.09 -0.04 7.44 7.26 2b0tA1 TRP 6 HZ3 -0.05 0.04 -0.09 -0.04 7.13 6.99 2b0tA1 TRP 6 HH2 -0.01 -0.02 -0.12 -0.04 7.19 7.01 2b0tA1 THR 7 H -0.25 0.58 0.25 -0.55 8.28 8.31 2b0tA1 THR 7 HA 0.01 0.05 0.47 -0.75 4.39 4.17 2b0tA1 THR 7 HB -0.05 -0.01 -0.07 -0.04 4.32 4.15 2b0tA1 THR 7 HG23 -0.08 0.06 -0.05 -0.04 1.22 1.11 2b0tA1 ARG 8 H 0.05 0.68 0.40 -0.55 8.46 9.04 2b0tA1 ARG 8 HA 0.12 0.10 0.64 -0.75 4.34 4.44 2b0tA1 ARG 8 HB2 0.07 0.05 0.01 -0.04 1.90 1.98 2b0tA1 ARG 8 HB3 0.05 -0.14 0.10 -0.04 1.80 1.77 2b0tA1 ARG 8 HG2 0.08 0.01 -0.15 -0.04 1.67 1.57 2b0tA1 ARG 8 HG3 0.11 0.05 -0.02 -0.04 1.67 1.77 2b0tA1 ARG 8 HD2 0.03 0.05 -0.07 -0.04 3.22 3.19 2b0tA1 ARG 8 HD3 0.06 -0.08 -0.04 -0.04 3.22 3.11 2b0tA1 THR 9 H 0.03 0.17 -0.01 -0.55 8.28 7.91 2b0tA1 THR 9 HA -0.01 0.17 0.93 -0.75 4.39 4.72 2b0tA1 THR 9 HB -0.05 -0.16 0.19 -0.04 4.32 4.25 2b0tA1 THR 9 HG23 -0.05 0.10 -0.38 -0.04 1.22 0.85 2b0tA1 ASP 10 H -0.09 0.32 0.20 -0.55 8.40 8.28 2b0tA1 ASP 10 HA -0.07 0.30 1.00 -0.75 4.63 5.10 2b0tA1 ASP 10 HB2 -0.04 -0.03 0.01 -0.04 2.71 2.60 2b0tA1 ASP 10 HB3 -0.01 0.00 0.17 -0.04 2.70 2.82 2b0tA1 GLU 11 H -0.23 0.19 0.16 -0.55 8.60 8.18 2b0tA1 GLU 11 HA -0.37 0.11 0.37 -0.75 4.29 3.65 2b0tA1 GLU 11 HB2 -0.18 0.10 -0.11 -0.04 2.09 1.87 2b0tA1 GLU 11 HB3 -0.18 0.04 0.12 -0.04 1.99 1.93 2b0tA1 GLU 11 HG2 -0.39 0.09 0.05 -0.04 2.34 2.05 2b0tA1 GLU 11 HG3 -0.13 -0.11 0.02 -0.04 2.34 2.08 2b0tA1 ALA 12 H -0.27 0.52 0.27 -0.55 8.40 8.37 2b0tA1 ALA 12 HA -0.23 -0.00 0.40 -0.75 4.34 3.75 2b0tA1 ALA 12 HB3 -0.27 0.00 0.08 -0.04 1.41 1.19 2b0tA1 PRO 13 HA -0.84 0.03 0.44 -0.51 4.44 3.56 2b0tA1 PRO 13 HB2 -0.23 0.05 -0.03 -0.04 2.28 2.02 2b0tA1 PRO 13 HB3 -0.51 0.01 0.08 -0.04 2.02 1.55 2b0tA1 PRO 13 HG2 -0.36 0.13 0.11 -0.04 2.03 1.87 2b0tA1 PRO 13 HG3 -0.41 0.08 -0.02 -0.04 2.03 1.64 2b0tA1 PRO 13 HD2 -0.70 0.10 0.20 -0.04 3.68 3.24 2b0tA1 PRO 13 HD3 -2.37 0.07 0.08 -0.04 3.65 1.39 2b0tA1 LEU 14 H -0.27 0.43 -0.58 -0.55 8.37 7.41 2b0tA1 LEU 14 HA 0.04 -0.02 0.31 -0.75 4.35 3.93 2b0tA1 LEU 14 HB2 -0.06 -0.13 -0.51 -0.04 1.64 0.89 2b0tA1 LEU 14 HB3 -0.14 0.22 -0.29 -0.04 1.64 1.39 2b0tA1 LEU 14 HG 0.03 0.04 -0.50 -0.04 1.64 1.17 2b0tA1 LEU 14 HD13 0.19 0.03 -0.11 -0.04 0.93 1.01 2b0tA1 LEU 14 HD23 -0.10 0.00 -0.12 -0.04 0.89 0.63 2b0tA1 LEU 15 H -0.16 0.48 -0.12 -0.55 8.37 8.03 2b0tA1 LEU 15 HA -0.07 0.05 0.35 -0.75 4.35 3.93 2b0tA1 LEU 15 HB2 -0.10 0.09 0.16 -0.04 1.64 1.74 2b0tA1 LEU 15 HB3 -0.05 0.01 -0.04 -0.04 1.64 1.52 2b0tA1 LEU 15 HG -0.17 0.09 -0.02 -0.04 1.64 1.49 2b0tA1 LEU 15 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.73 2b0tA1 LEU 15 HD23 -0.18 0.00 -0.06 -0.04 0.89 0.62 2b0tA1 ALA 16 H -0.09 0.49 -0.12 -0.55 8.40 8.14 2b0tA1 ALA 16 HA 0.20 0.03 0.33 -0.75 4.34 4.15 2b0tA1 ALA 16 HB3 0.21 0.01 0.03 -0.04 1.41 1.62 2b0tA1 THR 17 H 0.15 0.49 -0.39 -0.55 8.28 7.98 2b0tA1 THR 17 HA 0.16 -0.09 0.38 -0.75 4.39 4.10 2b0tA1 THR 17 HB 0.20 0.23 0.18 -0.04 4.32 4.88 2b0tA1 THR 17 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.02 2b0tA1 TYR 18 H 0.34 0.44 -0.26 -0.55 8.29 8.26 2b0tA1 TYR 18 HA -0.03 0.01 0.37 -0.75 4.56 4.16 2b0tA1 TYR 18 HB2 -0.00 0.18 0.06 -0.04 3.06 3.26 2b0tA1 TYR 18 HB3 -0.01 0.01 -0.09 -0.04 2.98 2.85 2b0tA1 TYR 18 HD2 -0.01 0.18 -0.05 -0.04 7.15 7.23 2b0tA1 TYR 18 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.71 2b0tA1 SER 19 H 0.17 0.28 -0.44 -0.55 8.46 7.92 2b0tA1 SER 19 HA 0.09 0.19 0.71 -0.75 4.49 4.73 2b0tA1 SER 19 HB2 0.18 0.15 0.10 -0.04 3.95 4.34 2b0tA1 SER 19 HB3 0.33 0.02 0.18 -0.04 3.93 4.42 2b0tA1 LEU 20 H 0.05 0.54 0.17 -0.55 8.37 8.58 2b0tA1 LEU 20 HA -0.23 0.10 0.53 -0.75 4.35 3.99 2b0tA1 LEU 20 HB2 -0.86 -0.01 0.05 -0.04 1.64 0.77 2b0tA1 LEU 20 HB3 -0.13 -0.01 0.03 -0.04 1.64 1.50 2b0tA1 LEU 20 HG -0.30 -0.01 -0.23 -0.04 1.64 1.06 2b0tA1 LEU 20 HD13 -0.15 -0.00 -0.01 -0.04 0.93 0.73 2b0tA1 LEU 20 HD23 0.26 -0.02 -0.10 -0.04 0.89 0.99 2b0tA1 LYS 21 H -0.36 0.51 0.07 -0.55 8.42 8.08 2b0tA1 LYS 21 HA -0.96 -0.05 0.30 -0.75 4.32 2.86 2b0tA1 LYS 21 HB2 -0.88 -0.06 0.10 -0.04 1.87 0.99 2b0tA1 LYS 21 HB3 -0.40 0.16 0.04 -0.04 1.79 1.55 2b0tA1 LYS 21 HG2 -0.63 -0.06 -0.06 -0.04 1.46 0.67 2b0tA1 LYS 21 HG3 -0.44 -0.03 -0.11 -0.04 1.46 0.83 2b0tA1 LYS 21 HD2 -0.24 0.02 -0.17 -0.04 1.69 1.25 2b0tA1 LYS 21 HD3 -0.25 -0.01 -0.61 -0.04 1.68 0.77 2b0tA1 LYS 21 HE2 -0.11 0.04 -0.19 -0.04 2.99 2.69 2b0tA1 LYS 21 HE3 -0.09 -0.11 -0.20 -0.04 2.99 2.54 2b0tA1 PRO 22 HA -0.13 0.04 0.40 -0.51 4.44 4.24 2b0tA1 PRO 22 HB2 -0.13 0.08 -0.05 -0.04 2.28 2.14 2b0tA1 PRO 22 HB3 -0.11 0.01 0.01 -0.04 2.02 1.90 2b0tA1 PRO 22 HG2 -0.10 0.22 -0.01 -0.04 2.03 2.09 2b0tA1 PRO 22 HG3 -0.15 -0.04 -0.03 -0.04 2.03 1.77 2b0tA1 PRO 22 HD2 -0.15 0.18 -0.70 -0.04 3.68 2.97 2b0tA1 PRO 22 HD3 -0.23 0.12 -0.09 -0.04 3.65 3.41 2b0tA1 VAL 23 H -0.14 0.33 -0.33 -0.55 8.24 7.56 2b0tA1 VAL 23 HA 0.03 0.06 0.46 -0.75 4.13 3.92 2b0tA1 VAL 23 HB -0.08 0.13 0.15 -0.04 2.12 2.29 2b0tA1 VAL 23 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.70 2b0tA1 VAL 23 HG23 -0.05 0.02 0.01 -0.04 0.95 0.89 2b0tA1 VAL 24 H -0.16 0.51 -0.05 -0.55 8.24 7.99 2b0tA1 VAL 24 HA 0.21 -0.00 0.32 -0.75 4.13 3.91 2b0tA1 VAL 24 HB -0.39 0.09 0.08 -0.04 2.12 1.86 2b0tA1 VAL 24 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.84 2b0tA1 VAL 24 HG23 -0.27 0.04 -0.08 -0.04 0.95 0.60 2b0tA1 GLU 25 H -0.09 0.63 -0.18 -0.55 8.60 8.41 2b0tA1 GLU 25 HA 0.05 -0.01 0.41 -0.75 4.29 3.98 2b0tA1 GLU 25 HB2 -0.07 -0.01 0.09 -0.04 2.09 2.06 2b0tA1 GLU 25 HB3 -0.05 0.12 0.13 -0.04 1.99 2.14 2b0tA1 GLU 25 HG2 -0.01 0.04 -0.21 -0.04 2.34 2.12 2b0tA1 GLU 25 HG3 0.01 -0.10 0.11 -0.04 2.34 2.31 2b0tA1 ALA 26 H 0.05 0.43 -0.22 -0.55 8.40 8.11 2b0tA1 ALA 26 HA 0.00 0.02 0.40 -0.75 4.34 4.01 2b0tA1 ALA 26 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 2b0tA1 PHE 27 H 0.40 0.56 -0.07 -0.55 8.34 8.67 2b0tA1 PHE 27 HA 0.02 0.05 0.45 -0.75 4.62 4.38 2b0tA1 PHE 27 HB2 -0.14 0.06 0.10 -0.04 3.15 3.13 2b0tA1 PHE 27 HB3 -0.64 -0.05 -0.08 -0.04 3.06 2.24 2b0tA1 PHE 27 HD2 -1.25 0.08 -0.01 -0.04 7.28 6.06 2b0tA1 PHE 27 HE2 -0.53 -0.03 -0.13 -0.04 7.38 6.64 2b0tA1 PHE 27 HZ -0.05 0.04 -0.02 -0.04 7.32 7.25 2b0tA1 ALA 28 H 0.30 0.71 -0.07 -0.55 8.40 8.80 2b0tA1 ALA 28 HA 0.36 -0.06 0.35 -0.75 4.34 4.24 2b0tA1 ALA 28 HB3 0.32 -0.01 0.00 -0.04 1.41 1.68 2b0tA1 ALA 29 H 0.09 0.49 -0.28 -0.55 8.40 8.16 2b0tA1 ALA 29 HA 0.05 0.05 0.38 -0.75 4.34 4.07 2b0tA1 ALA 29 HB3 -0.00 0.05 0.11 -0.04 1.41 1.53 2b0tA1 THR 30 H 0.02 0.44 -0.39 -0.55 8.28 7.80 2b0tA1 THR 30 HA -0.05 0.08 0.46 -0.75 4.39 4.13 2b0tA1 THR 30 HB -0.04 -0.10 0.14 -0.04 4.32 4.28 2b0tA1 THR 30 HG23 -0.25 0.04 0.07 -0.04 1.22 1.04 2b0tA1 ALA 31 H 0.04 0.56 -0.43 -0.55 8.40 8.03 2b0tA1 ALA 31 HA 0.01 0.07 0.76 -0.75 4.34 4.42 2b0tA1 ALA 31 HB3 -0.00 -0.01 -0.08 -0.04 1.41 1.28 2b0tA1 GLY 32 H 0.03 0.44 -0.27 -0.55 8.43 8.07 2b0tA1 GLY 32 HA2 0.03 0.05 0.30 -0.51 4.01 3.88 2b0tA1 GLY 32 HA3 0.03 0.00 0.42 -0.51 4.01 3.96 2b0tA1 ILE 33 H 0.09 0.30 -0.15 -0.55 8.25 7.93 2b0tA1 ILE 33 HA 0.10 0.43 0.97 -0.75 4.18 4.93 2b0tA1 ILE 33 HB 0.25 -0.06 -0.07 -0.04 1.89 1.97 2b0tA1 ILE 33 HG12 0.15 0.08 -0.19 -0.04 1.49 1.50 2b0tA1 ILE 33 HG13 0.13 0.06 -0.48 -0.04 1.21 0.89 2b0tA1 ILE 33 HG23 0.17 0.00 -0.27 -0.04 0.93 0.79 2b0tA1 ILE 33 HD13 0.33 -0.05 -0.08 -0.04 0.88 1.05 2b0tA1 GLU 34 H 0.08 0.66 0.33 -0.55 8.60 9.12 2b0tA1 GLU 34 HA 0.06 0.10 0.67 -0.75 4.29 4.36 2b0tA1 GLU 34 HB2 0.05 0.07 0.12 -0.04 2.09 2.30 2b0tA1 GLU 34 HB3 0.04 -0.06 -0.08 -0.04 1.99 1.86 2b0tA1 GLU 34 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 2b0tA1 GLU 34 HG3 0.04 0.09 -0.08 -0.04 2.34 2.34 2b0tA1 VAL 35 H 0.05 0.23 0.16 -0.55 8.24 8.13 2b0tA1 VAL 35 HA 0.09 0.30 1.05 -0.75 4.13 4.82 2b0tA1 VAL 35 HB 0.02 -0.05 0.10 -0.04 2.12 2.15 2b0tA1 VAL 35 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.77 2b0tA1 VAL 35 HG23 0.11 0.03 -0.30 -0.04 0.95 0.75 2b0tA1 GLU 36 H 0.09 0.71 0.32 -0.55 8.60 9.17 2b0tA1 GLU 36 HA 0.02 0.16 0.96 -0.75 4.29 4.68 2b0tA1 GLU 36 HB2 0.05 0.01 -0.03 -0.04 2.09 2.07 2b0tA1 GLU 36 HB3 0.03 0.07 -0.02 -0.04 1.99 2.04 2b0tA1 GLU 36 HG2 0.01 0.00 0.01 -0.04 2.34 2.33 2b0tA1 GLU 36 HG3 0.03 -0.01 -0.39 -0.04 2.34 1.93 2b0tA1 THR 37 H 0.02 0.14 0.16 -0.55 8.28 8.05 2b0tA1 THR 37 HA 0.15 0.39 0.96 -0.75 4.39 5.13 2b0tA1 THR 37 HB 0.07 -0.07 0.05 -0.04 4.32 4.33 2b0tA1 THR 37 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 2b0tA1 ARG 38 H 0.07 0.36 0.22 -0.55 8.46 8.55 2b0tA1 ARG 38 HA 0.03 0.15 0.69 -0.75 4.34 4.45 2b0tA1 ARG 38 HB2 0.02 -0.04 -0.06 -0.04 1.90 1.78 2b0tA1 ARG 38 HB3 0.01 -0.02 -0.09 -0.04 1.80 1.67 2b0tA1 ARG 38 HG2 0.04 0.04 -0.57 -0.04 1.67 1.14 2b0tA1 ARG 38 HG3 0.02 0.01 -0.16 -0.04 1.67 1.50 2b0tA1 ARG 38 HD2 0.02 -0.08 0.01 -0.04 3.22 3.12 2b0tA1 ARG 38 HD3 0.02 0.17 0.13 -0.04 3.22 3.50 2b0tA1 ASP 39 H 0.02 0.21 0.11 -0.55 8.40 8.19 2b0tA1 ASP 39 HA 0.03 0.17 0.88 -0.75 4.63 4.96 2b0tA1 ASP 39 HB2 0.03 0.07 0.09 -0.04 2.71 2.85 2b0tA1 ASP 39 HB3 0.02 0.04 0.21 -0.04 2.70 2.93 2b0tA1 ILE 40 H 0.01 0.65 0.33 -0.55 8.25 8.69 2b0tA1 ILE 40 HA -0.00 0.15 0.90 -0.75 4.18 4.47 2b0tA1 ILE 40 HB -0.01 -0.02 0.14 -0.04 1.89 1.95 2b0tA1 ILE 40 HG12 -0.01 0.06 -0.04 -0.04 1.49 1.45 2b0tA1 ILE 40 HG13 -0.02 -0.03 -0.17 -0.04 1.21 0.96 2b0tA1 ILE 40 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.61 2b0tA1 ILE 40 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.71 2b0tA1 SER 41 H 0.01 0.06 -0.07 -0.55 8.46 7.91 2b0tA1 SER 41 HA 0.01 0.00 0.41 -0.75 4.49 4.15 2b0tA1 SER 41 HB2 0.03 -0.05 0.18 -0.04 3.95 4.06 2b0tA1 SER 41 HB3 0.02 0.30 0.13 -0.04 3.93 4.34 2b0tA1 LEU 42 H 0.04 0.09 0.18 -0.55 8.37 8.14 2b0tA1 LEU 42 HA 0.01 0.21 0.44 -0.75 4.35 4.26 2b0tA1 LEU 42 HB2 0.03 0.00 0.16 -0.04 1.64 1.79 2b0tA1 LEU 42 HB3 0.07 -0.08 0.18 -0.04 1.64 1.78 2b0tA1 LEU 42 HG -0.08 0.04 -0.25 -0.04 1.64 1.31 2b0tA1 LEU 42 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 2b0tA1 LEU 42 HD23 -0.20 -0.03 -0.12 -0.04 0.89 0.51 2b0tA1 ALA 43 H 0.05 0.11 -0.05 -0.55 8.40 7.97 2b0tA1 ALA 43 HA -0.01 0.08 0.34 -0.75 4.34 4.00 2b0tA1 ALA 43 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 2b0tA1 GLY 44 H 0.00 0.02 -0.31 -0.55 8.43 7.60 2b0tA1 GLY 44 HA2 -0.04 0.10 0.36 -0.51 4.01 3.93 2b0tA1 GLY 44 HA3 -0.01 0.04 0.20 -0.51 4.01 3.74 2b0tA1 ARG 45 H 0.00 0.55 -0.28 -0.55 8.46 8.17 2b0tA1 ARG 45 HA -0.01 0.00 0.44 -0.75 4.34 4.03 2b0tA1 ARG 45 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 2b0tA1 ARG 45 HB3 0.00 0.03 0.04 -0.04 1.80 1.82 2b0tA1 ARG 45 HG2 -0.01 -0.13 0.01 -0.04 1.67 1.50 2b0tA1 ARG 45 HG3 -0.00 0.07 -0.14 -0.04 1.67 1.56 2b0tA1 ARG 45 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 2b0tA1 ARG 45 HD3 -0.01 -0.08 -0.00 -0.04 3.22 3.09 2b0tA1 ILE 46 H 0.02 0.33 -0.40 -0.55 8.25 7.66 2b0tA1 ILE 46 HA 0.14 0.08 0.46 -0.75 4.18 4.11 2b0tA1 ILE 46 HB 0.04 0.14 0.16 -0.04 1.89 2.19 2b0tA1 ILE 46 HG12 0.20 -0.02 -0.02 -0.04 1.49 1.61 2b0tA1 ILE 46 HG13 0.05 0.22 0.02 -0.04 1.21 1.47 2b0tA1 ILE 46 HG23 0.24 -0.01 -0.19 -0.04 0.93 0.93 2b0tA1 ILE 46 HD13 -0.01 -0.05 -0.12 -0.04 0.88 0.65 2b0tA1 LEU 47 H -0.00 0.47 -0.04 -0.55 8.37 8.25 2b0tA1 LEU 47 HA 0.09 0.02 0.30 -0.75 4.35 4.00 2b0tA1 LEU 47 HB2 -0.05 0.09 0.11 -0.04 1.64 1.75 2b0tA1 LEU 47 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.53 2b0tA1 LEU 47 HG -0.21 0.11 0.05 -0.04 1.64 1.54 2b0tA1 LEU 47 HD13 -0.48 0.00 -0.05 -0.04 0.93 0.37 2b0tA1 LEU 47 HD23 -0.27 -0.01 -0.07 -0.04 0.89 0.50 2b0tA1 ALA 48 H 0.00 0.33 -0.45 -0.55 8.40 7.74 2b0tA1 ALA 48 HA -0.01 0.08 0.42 -0.75 4.34 4.08 2b0tA1 ALA 48 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 2b0tA1 GLN 49 H -0.05 0.44 -0.53 -0.55 8.47 7.78 2b0tA1 GLN 49 HA -0.26 0.07 0.62 -0.75 4.36 4.03 2b0tA1 GLN 49 HB2 -0.46 0.16 0.07 -0.04 2.15 1.87 2b0tA1 GLN 49 HB3 -0.90 -0.11 0.02 -0.04 2.02 0.99 2b0tA1 GLN 49 HG2 -0.11 0.20 0.05 -0.04 2.40 2.49 2b0tA1 GLN 49 HG3 -0.18 0.03 -0.01 -0.04 2.39 2.19 2b0tA1 GLN 49 HE21 -0.09 -0.06 -0.05 -0.04 6.97 6.73 2b0tA1 GLN 49 HE22 -0.08 0.02 -0.09 -0.04 7.69 7.50 2b0tA1 PHE 50 H 0.08 0.36 -0.25 -0.55 8.34 7.97 2b0tA1 PHE 50 HA -0.05 0.17 0.94 -0.75 4.62 4.93 2b0tA1 PHE 50 HB2 -0.03 0.03 0.09 -0.04 3.15 3.20 2b0tA1 PHE 50 HB3 -0.03 -0.07 0.11 -0.04 3.06 3.03 2b0tA1 PHE 50 HD2 -0.10 0.08 -0.04 -0.04 7.28 7.17 2b0tA1 PHE 50 HE2 -0.44 -0.04 -0.04 -0.04 7.38 6.81 2b0tA1 PHE 50 HZ -1.25 0.02 -0.04 -0.04 7.32 6.01 2b0tA1 PRO 51 HA 0.06 0.07 0.45 -0.51 4.44 4.52 2b0tA1 PRO 51 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 2b0tA1 PRO 51 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2b0tA1 PRO 51 HG2 -0.00 -0.05 0.04 -0.04 2.03 1.97 2b0tA1 PRO 51 HG3 -0.02 0.07 0.02 -0.04 2.03 2.05 2b0tA1 PRO 51 HD2 -0.07 0.21 -0.17 -0.04 3.68 3.61 2b0tA1 PRO 51 HD3 -0.05 0.35 -0.26 -0.04 3.65 3.65 2b0tA1 GLU 52 H 0.05 0.14 -0.24 -0.55 8.60 8.00 2b0tA1 GLU 52 HA 0.03 0.11 0.39 -0.75 4.29 4.08 2b0tA1 GLU 52 HB2 0.03 0.00 0.11 -0.04 2.09 2.19 2b0tA1 GLU 52 HB3 0.02 -0.02 0.07 -0.04 1.99 2.03 2b0tA1 GLU 52 HG2 0.06 0.05 -0.29 -0.04 2.34 2.12 2b0tA1 GLU 52 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.28 2b0tA1 ARG 53 H 0.10 0.39 -0.61 -0.55 8.46 7.79 2b0tA1 ARG 53 HA 0.04 0.15 0.83 -0.75 4.34 4.61 2b0tA1 ARG 53 HB2 0.11 0.09 0.02 -0.04 1.90 2.08 2b0tA1 ARG 53 HB3 0.03 0.14 0.07 -0.04 1.80 1.99 2b0tA1 ARG 53 HG2 0.02 0.02 0.03 -0.04 1.67 1.70 2b0tA1 ARG 53 HG3 0.07 -0.10 -0.23 -0.04 1.67 1.37 2b0tA1 ARG 53 HD2 0.21 -0.04 0.00 -0.04 3.22 3.35 2b0tA1 ARG 53 HD3 -0.12 0.06 0.09 -0.04 3.22 3.20 2b0tA1 LEU 54 H 0.07 0.43 -0.19 -0.55 8.37 8.13 2b0tA1 LEU 54 HA 0.07 0.10 0.92 -0.75 4.35 4.69 2b0tA1 LEU 54 HB2 0.08 0.05 0.01 -0.04 1.64 1.74 2b0tA1 LEU 54 HB3 0.13 -0.08 -0.03 -0.04 1.64 1.61 2b0tA1 LEU 54 HG 0.12 0.17 -0.10 -0.04 1.64 1.79 2b0tA1 LEU 54 HD13 0.12 -0.00 -0.17 -0.04 0.93 0.84 2b0tA1 LEU 54 HD23 0.24 0.02 -0.22 -0.04 0.89 0.89 2b0tA1 THR 55 H 0.02 0.11 0.17 -0.55 8.28 8.03 2b0tA1 THR 55 HA 0.01 0.15 0.49 -0.75 4.39 4.29 2b0tA1 THR 55 HB 0.00 -0.04 0.15 -0.04 4.32 4.39 2b0tA1 THR 55 HG23 -0.01 0.04 0.08 -0.04 1.22 1.29 2b0tA1 GLU 56 H 0.01 0.16 0.17 -0.55 8.60 8.39 2b0tA1 GLU 56 HA 0.02 0.12 0.35 -0.75 4.29 4.03 2b0tA1 GLU 56 HB2 0.01 -0.05 0.16 -0.04 2.09 2.17 2b0tA1 GLU 56 HB3 0.01 0.06 -0.01 -0.04 1.99 2.02 2b0tA1 GLU 56 HG2 0.01 -0.01 0.10 -0.04 2.34 2.41 2b0tA1 GLU 56 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2b0tA1 ASP 57 H 0.01 0.02 -0.23 -0.55 8.40 7.66 2b0tA1 ASP 57 HA 0.02 0.16 0.49 -0.75 4.63 4.54 2b0tA1 ASP 57 HB2 0.00 -0.05 0.03 -0.04 2.71 2.65 2b0tA1 ASP 57 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 2b0tA1 GLN 58 H 0.04 0.27 -0.38 -0.55 8.47 7.86 2b0tA1 GLN 58 HA 0.13 0.14 0.63 -0.75 4.36 4.51 2b0tA1 GLN 58 HB2 0.09 0.02 0.09 -0.04 2.15 2.30 2b0tA1 GLN 58 HB3 0.27 -0.01 -0.02 -0.04 2.02 2.22 2b0tA1 GLN 58 HG2 -0.11 0.07 -0.05 -0.04 2.40 2.27 2b0tA1 GLN 58 HG3 -0.03 -0.12 -0.02 -0.04 2.39 2.18 2b0tA1 GLN 58 HE21 -0.36 0.28 -0.23 -0.04 6.97 6.61 2b0tA1 GLN 58 HE22 -0.59 0.02 -0.10 -0.04 7.69 6.99 2b0tA1 LYS 59 H 0.06 0.27 -0.14 -0.55 8.42 8.06 2b0tA1 LYS 59 HA 0.07 -0.04 0.33 -0.75 4.32 3.93 2b0tA1 LYS 59 HB2 0.04 0.13 0.06 -0.04 1.87 2.05 2b0tA1 LYS 59 HB3 0.03 -0.13 0.01 -0.04 1.79 1.66 2b0tA1 LYS 59 HG2 0.05 0.01 0.05 -0.04 1.46 1.53 2b0tA1 LYS 59 HG3 0.05 0.14 -0.11 -0.04 1.46 1.49 2b0tA1 LYS 59 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.64 2b0tA1 LYS 59 HD3 0.02 -0.08 -0.01 -0.04 1.68 1.57 2b0tA1 LYS 59 HE2 0.03 0.20 -0.02 -0.04 2.99 3.16 2b0tA1 LYS 59 HE3 0.03 0.07 -0.11 -0.04 2.99 2.94 2b0tA1 VAL 60 H 0.04 0.10 0.15 -0.55 8.24 7.97 2b0tA1 VAL 60 HA 0.03 0.27 0.92 -0.75 4.13 4.60 2b0tA1 VAL 60 HB 0.01 -0.11 0.11 -0.04 2.12 2.10 2b0tA1 VAL 60 HG13 0.03 0.04 -0.06 -0.04 0.97 0.93 2b0tA1 VAL 60 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 2b0tA1 GLY 61 H 0.02 0.02 0.04 -0.55 8.43 7.96 2b0tA1 GLY 61 HA2 0.00 0.05 0.29 -0.51 4.01 3.84 2b0tA1 GLY 61 HA3 0.01 0.08 0.51 -0.51 4.01 4.10 2b0tA1 ASN 62 H -0.00 0.17 0.02 -0.55 8.53 8.17 2b0tA1 ASN 62 HA -0.01 0.19 0.75 -0.75 4.76 4.94 2b0tA1 ASN 62 HB2 -0.02 0.12 -0.17 -0.04 2.88 2.77 2b0tA1 ASN 62 HB3 -0.02 -0.05 0.18 -0.04 2.79 2.86 2b0tA1 ASN 62 HD21 -0.04 0.04 -0.02 -0.04 7.03 6.97 2b0tA1 ASN 62 HD22 -0.04 0.08 -0.01 -0.04 7.74 7.73 2b0tA1 ALA 63 H -0.00 0.31 0.00 -0.55 8.40 8.17 2b0tA1 ALA 63 HA 0.00 0.08 0.40 -0.75 4.34 4.06 2b0tA1 ALA 63 HB3 0.00 0.07 0.05 -0.04 1.41 1.49 2b0tA1 LEU 64 H -0.01 0.16 -0.14 -0.55 8.37 7.84 2b0tA1 LEU 64 HA -0.01 0.07 0.32 -0.75 4.35 3.97 2b0tA1 LEU 64 HB2 -0.01 0.01 0.07 -0.04 1.64 1.66 2b0tA1 LEU 64 HB3 -0.02 0.00 0.04 -0.04 1.64 1.62 2b0tA1 LEU 64 HG -0.02 0.03 -0.22 -0.04 1.64 1.40 2b0tA1 LEU 64 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.87 2b0tA1 LEU 64 HD23 -0.02 0.06 -0.09 -0.04 0.89 0.80 2b0tA1 ALA 65 H -0.02 0.11 -0.23 -0.55 8.40 7.71 2b0tA1 ALA 65 HA -0.02 0.09 0.40 -0.75 4.34 4.06 2b0tA1 ALA 65 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 2b0tA1 GLU 66 H -0.01 0.49 -0.17 -0.55 8.60 8.36 2b0tA1 GLU 66 HA -0.00 0.03 0.44 -0.75 4.29 4.00 2b0tA1 GLU 66 HB2 -0.00 0.09 0.16 -0.04 2.09 2.30 2b0tA1 GLU 66 HB3 0.00 -0.01 0.00 -0.04 1.99 1.94 2b0tA1 GLU 66 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 2b0tA1 GLU 66 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 2b0tA1 LEU 67 H -0.01 0.51 -0.20 -0.55 8.37 8.12 2b0tA1 LEU 67 HA -0.01 0.02 0.43 -0.75 4.35 4.03 2b0tA1 LEU 67 HB2 -0.02 0.13 0.08 -0.04 1.64 1.79 2b0tA1 LEU 67 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 2b0tA1 LEU 67 HG -0.01 0.09 -0.09 -0.04 1.64 1.59 2b0tA1 LEU 67 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.69 2b0tA1 LEU 67 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 2b0tA1 GLY 68 H -0.02 0.43 -0.23 -0.55 8.43 8.07 2b0tA1 GLY 68 HA2 -0.02 0.14 0.43 -0.51 4.01 4.05 2b0tA1 GLY 68 HA3 -0.02 0.03 0.31 -0.51 4.01 3.82 2b0tA1 GLU 69 H -0.01 0.38 -0.24 -0.55 8.60 8.18 2b0tA1 GLU 69 HA -0.01 0.04 0.44 -0.75 4.29 4.01 2b0tA1 GLU 69 HB2 -0.00 0.13 0.15 -0.04 2.09 2.33 2b0tA1 GLU 69 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.89 2b0tA1 GLU 69 HG2 -0.01 0.19 0.05 -0.04 2.34 2.54 2b0tA1 GLU 69 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.23 2b0tA1 LEU 70 H -0.01 0.49 -0.09 -0.55 8.37 8.22 2b0tA1 LEU 70 HA 0.00 0.01 0.39 -0.75 4.35 4.00 2b0tA1 LEU 70 HB2 0.00 0.00 0.06 -0.04 1.64 1.67 2b0tA1 LEU 70 HB3 -0.00 0.05 0.14 -0.04 1.64 1.79 2b0tA1 LEU 70 HG -0.00 -0.01 -0.33 -0.04 1.64 1.25 2b0tA1 LEU 70 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 2b0tA1 LEU 70 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2b0tA1 ALA 71 H -0.02 0.56 -0.31 -0.55 8.40 8.08 2b0tA1 ALA 71 HA -0.03 -0.02 0.39 -0.75 4.34 3.92 2b0tA1 ALA 71 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 2b0tA1 LYS 72 H -0.01 0.38 -0.65 -0.55 8.42 7.58 2b0tA1 LYS 72 HA -0.01 -0.00 0.75 -0.75 4.32 4.30 2b0tA1 LYS 72 HB2 -0.01 0.19 0.13 -0.04 1.87 2.15 2b0tA1 LYS 72 HB3 -0.00 -0.10 0.18 -0.04 1.79 1.83 2b0tA1 LYS 72 HG2 -0.01 -0.10 0.02 -0.04 1.46 1.33 2b0tA1 LYS 72 HG3 -0.01 0.22 0.01 -0.04 1.46 1.64 2b0tA1 LYS 72 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2b0tA1 LYS 72 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.59 2b0tA1 LYS 72 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 2b0tA1 LYS 72 HE3 -0.01 -0.07 -0.00 -0.04 2.99 2.86 2b0tA1 THR 73 H -0.00 0.54 -0.31 -0.55 8.28 7.96 2b0tA1 THR 73 HA 0.01 0.21 0.97 -0.75 4.39 4.84 2b0tA1 THR 73 HB 0.02 -0.03 0.14 -0.04 4.32 4.40 2b0tA1 THR 73 HG23 0.01 0.05 -0.09 -0.04 1.22 1.14 2b0tA1 PRO 74 HA 0.05 0.13 0.25 -0.51 4.44 4.37 2b0tA1 PRO 74 HB2 0.04 -0.04 0.02 -0.04 2.28 2.26 2b0tA1 PRO 74 HB3 0.05 0.10 0.11 -0.04 2.02 2.23 2b0tA1 PRO 74 HG2 0.03 -0.03 0.12 -0.04 2.03 2.10 2b0tA1 PRO 74 HG3 0.03 0.26 0.17 -0.04 2.03 2.44 2b0tA1 PRO 74 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 2b0tA1 PRO 74 HD3 0.02 0.13 0.29 -0.04 3.65 4.05 2b0tA1 GLU 75 H 0.04 0.04 -0.25 -0.55 8.60 7.88 2b0tA1 GLU 75 HA 0.08 0.13 0.34 -0.75 4.29 4.08 2b0tA1 GLU 75 HB2 0.03 -0.03 -0.02 -0.04 2.09 2.04 2b0tA1 GLU 75 HB3 0.05 -0.01 0.05 -0.04 1.99 2.04 2b0tA1 GLU 75 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 2b0tA1 GLU 75 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 2b0tA1 ALA 76 H 0.03 0.30 -0.55 -0.55 8.40 7.64 2b0tA1 ALA 76 HA 0.02 -0.04 0.36 -0.75 4.34 3.92 2b0tA1 ALA 76 HB3 -0.03 0.08 -0.04 -0.04 1.41 1.38 2b0tA1 ASN 77 H 0.03 0.18 0.12 -0.55 8.53 8.32 2b0tA1 ASN 77 HA -0.01 0.13 0.78 -0.75 4.76 4.91 2b0tA1 ASN 77 HB2 0.13 0.11 -0.04 -0.04 2.88 3.04 2b0tA1 ASN 77 HB3 0.10 0.12 0.31 -0.04 2.79 3.29 2b0tA1 ASN 77 HD21 0.12 0.12 -0.04 -0.04 7.03 7.19 2b0tA1 ASN 77 HD22 0.27 0.03 -0.07 -0.04 7.74 7.93 2b0tA1 ILE 78 H -0.04 0.72 0.31 -0.55 8.25 8.69 2b0tA1 ILE 78 HA 0.02 0.22 1.21 -0.75 4.18 4.88 2b0tA1 ILE 78 HB -0.08 -0.01 0.14 -0.04 1.89 1.89 2b0tA1 ILE 78 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.36 2b0tA1 ILE 78 HG13 -0.03 -0.10 -0.26 -0.04 1.21 0.78 2b0tA1 ILE 78 HG23 -0.06 -0.02 -0.25 -0.04 0.93 0.56 2b0tA1 ILE 78 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.72 2b0tA1 ILE 79 H -0.04 0.79 0.35 -0.55 8.25 8.80 2b0tA1 ILE 79 HA -0.03 0.23 0.95 -0.75 4.18 4.58 2b0tA1 ILE 79 HB -0.39 -0.04 0.20 -0.04 1.89 1.62 2b0tA1 ILE 79 HG12 -0.04 0.05 -0.14 -0.04 1.49 1.33 2b0tA1 ILE 79 HG13 0.02 0.00 -0.18 -0.04 1.21 1.01 2b0tA1 ILE 79 HG23 -0.62 -0.01 -0.12 -0.04 0.93 0.15 2b0tA1 ILE 79 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.72 2b0tA1 LYS 80 H -0.12 0.62 0.16 -0.55 8.42 8.52 2b0tA1 LYS 80 HA -0.17 0.04 0.82 -0.75 4.32 4.25 2b0tA1 LYS 80 HB2 -0.10 0.02 -0.13 -0.04 1.87 1.62 2b0tA1 LYS 80 HB3 -0.10 0.01 -0.03 -0.04 1.79 1.63 2b0tA1 LYS 80 HG2 -0.07 -0.03 -0.14 -0.04 1.46 1.18 2b0tA1 LYS 80 HG3 -0.07 -0.02 -0.33 -0.04 1.46 1.00 2b0tA1 LYS 80 HD2 -0.09 0.06 -0.06 -0.04 1.69 1.56 2b0tA1 LYS 80 HD3 -0.07 -0.02 -0.11 -0.04 1.68 1.44 2b0tA1 LYS 80 HE2 -0.04 -0.05 -0.11 -0.04 2.99 2.74 2b0tA1 LYS 80 HE3 -0.05 -0.08 -0.15 -0.04 2.99 2.67 2b0tA1 LEU 81 H -0.20 0.16 0.15 -0.55 8.37 7.93 2b0tA1 LEU 81 HA -0.08 0.08 0.74 -0.75 4.35 4.34 2b0tA1 LEU 81 HB2 -0.15 0.04 0.05 -0.04 1.64 1.54 2b0tA1 LEU 81 HB3 -0.05 0.02 0.04 -0.04 1.64 1.61 2b0tA1 LEU 81 HG -0.18 -0.03 -0.05 -0.04 1.64 1.33 2b0tA1 LEU 81 HD13 -0.94 0.01 -0.15 -0.04 0.93 -0.19 2b0tA1 LEU 81 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.93 2b0tA1 PRO 82 HA 0.02 0.11 0.34 -0.51 4.44 4.40 2b0tA1 PRO 82 HB2 0.15 -0.09 -0.19 -0.04 2.28 2.11 2b0tA1 PRO 82 HB3 0.15 0.19 -0.32 -0.04 2.02 1.99 2b0tA1 PRO 82 HG2 0.46 -0.00 -0.08 -0.04 2.03 2.37 2b0tA1 PRO 82 HG3 0.13 0.14 -0.16 -0.04 2.03 2.10 2b0tA1 PRO 82 HD2 0.26 0.05 0.12 -0.04 3.68 4.07 2b0tA1 PRO 82 HD3 0.10 0.09 0.15 -0.04 3.65 3.95 2b0tA1 ASN 83 H -0.01 0.28 0.15 -0.55 8.53 8.41 2b0tA1 ASN 83 HA -0.05 0.02 0.72 -0.75 4.76 4.69 2b0tA1 ASN 83 HB2 -0.02 -0.10 0.12 -0.04 2.88 2.85 2b0tA1 ASN 83 HB3 -0.03 0.16 -0.19 -0.04 2.79 2.68 2b0tA1 ASN 83 HD21 -0.01 -0.10 -0.09 -0.04 7.03 6.78 2b0tA1 ASN 83 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.73 2b0tA1 ILE 84 H 0.00 0.12 0.14 -0.55 8.25 7.96 2b0tA1 ILE 84 HA 0.02 0.06 0.66 -0.75 4.18 4.16 2b0tA1 ILE 84 HB 0.05 -0.01 0.18 -0.04 1.89 2.07 2b0tA1 ILE 84 HG12 0.07 0.00 -0.04 -0.04 1.49 1.48 2b0tA1 ILE 84 HG13 0.03 -0.07 -0.02 -0.04 1.21 1.11 2b0tA1 ILE 84 HG23 0.05 -0.00 -0.21 -0.04 0.93 0.73 2b0tA1 ILE 84 HD13 0.23 -0.00 0.02 -0.04 0.88 1.09 2b0tA1 SER 85 H 0.01 0.18 0.06 -0.55 8.46 8.17 2b0tA1 SER 85 HA -0.00 0.41 0.74 -0.75 4.49 4.87 2b0tA1 SER 85 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 2b0tA1 SER 85 HB3 -0.01 -0.06 -0.21 -0.04 3.93 3.60 2b0tA1 ALA 86 H -0.00 0.36 -0.13 -0.55 8.40 8.09 2b0tA1 ALA 86 HA -0.01 -0.14 0.35 -0.75 4.34 3.79 2b0tA1 ALA 86 HB3 -0.03 0.05 0.04 -0.04 1.41 1.43 2b0tA1 SER 87 H -0.02 -0.02 0.24 -0.55 8.46 8.11 2b0tA1 SER 87 HA -0.02 0.24 0.78 -0.75 4.49 4.73 2b0tA1 SER 87 HB2 -0.02 0.05 0.20 -0.04 3.95 4.15 2b0tA1 SER 87 HB3 -0.01 0.11 0.14 -0.04 3.93 4.13 2b0tA1 VAL 88 H -0.03 0.22 0.17 -0.55 8.24 8.04 2b0tA1 VAL 88 HA -0.07 0.11 0.40 -0.75 4.13 3.82 2b0tA1 VAL 88 HB -0.04 0.02 0.15 -0.04 2.12 2.21 2b0tA1 VAL 88 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.80 2b0tA1 VAL 88 HG23 -0.03 0.03 0.06 -0.04 0.95 0.97 2b0tA1 PRO 89 HA -0.05 0.13 0.44 -0.51 4.44 4.44 2b0tA1 PRO 89 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.22 2b0tA1 PRO 89 HB3 -0.03 0.10 0.06 -0.04 2.02 2.11 2b0tA1 PRO 89 HG2 -0.02 0.09 0.06 -0.04 2.03 2.12 2b0tA1 PRO 89 HG3 -0.03 0.11 0.04 -0.04 2.03 2.11 2b0tA1 PRO 89 HD2 -0.03 -0.00 0.05 -0.04 3.68 3.66 2b0tA1 PRO 89 HD3 -0.03 0.12 0.17 -0.04 3.65 3.87 2b0tA1 GLN 90 H -0.04 0.09 -0.25 -0.55 8.47 7.72 2b0tA1 GLN 90 HA -0.07 0.07 0.44 -0.75 4.36 4.06 2b0tA1 GLN 90 HB2 -0.05 -0.06 0.19 -0.04 2.15 2.19 2b0tA1 GLN 90 HB3 -0.08 0.01 0.01 -0.04 2.02 1.93 2b0tA1 GLN 90 HG2 0.12 0.04 0.03 -0.04 2.40 2.56 2b0tA1 GLN 90 HG3 0.02 -0.00 0.06 -0.04 2.39 2.42 2b0tA1 GLN 90 HE21 0.09 -0.02 -0.02 -0.04 6.97 6.97 2b0tA1 GLN 90 HE22 0.17 0.02 -0.00 -0.04 7.69 7.83 2b0tA1 LEU 91 H -0.11 0.58 -0.11 -0.55 8.37 8.19 2b0tA1 LEU 91 HA -0.18 0.01 0.37 -0.75 4.35 3.79 2b0tA1 LEU 91 HB2 -0.10 0.03 0.03 -0.04 1.64 1.56 2b0tA1 LEU 91 HB3 -0.14 0.12 0.17 -0.04 1.64 1.74 2b0tA1 LEU 91 HG -0.35 -0.00 -0.16 -0.04 1.64 1.09 2b0tA1 LEU 91 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2b0tA1 LEU 91 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.68 2b0tA1 LYS 92 H -0.14 0.67 -0.08 -0.55 8.42 8.32 2b0tA1 LYS 92 HA -0.17 0.03 0.40 -0.75 4.32 3.82 2b0tA1 LYS 92 HB2 -0.09 0.06 0.16 -0.04 1.87 1.96 2b0tA1 LYS 92 HB3 -0.08 -0.02 0.02 -0.04 1.79 1.66 2b0tA1 LYS 92 HG2 -0.12 -0.03 0.05 -0.04 1.46 1.31 2b0tA1 LYS 92 HG3 -0.12 0.13 0.07 -0.04 1.46 1.50 2b0tA1 LYS 92 HD2 -0.06 -0.06 -0.10 -0.04 1.69 1.43 2b0tA1 LYS 92 HD3 -0.06 -0.00 -0.01 -0.04 1.68 1.56 2b0tA1 LYS 92 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.79 2b0tA1 LYS 92 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2b0tA1 ALA 93 H -0.13 0.52 -0.18 -0.55 8.40 8.07 2b0tA1 ALA 93 HA -0.03 0.04 0.44 -0.75 4.34 4.03 2b0tA1 ALA 93 HB3 0.02 0.01 0.13 -0.04 1.41 1.52 2b0tA1 ALA 94 H -0.41 0.65 -0.09 -0.55 8.40 8.00 2b0tA1 ALA 94 HA -0.10 -0.10 0.48 -0.75 4.34 3.87 2b0tA1 ALA 94 HB3 -0.43 0.01 0.05 -0.04 1.41 1.01 2b0tA1 ILE 95 H -0.15 0.56 -0.15 -0.55 8.25 7.96 2b0tA1 ILE 95 HA -0.03 0.04 0.37 -0.75 4.18 3.81 2b0tA1 ILE 95 HB -0.13 0.09 0.19 -0.04 1.89 1.99 2b0tA1 ILE 95 HG12 -0.06 0.01 -0.02 -0.04 1.49 1.37 2b0tA1 ILE 95 HG13 -0.20 0.17 0.05 -0.04 1.21 1.20 2b0tA1 ILE 95 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.61 2b0tA1 ILE 95 HD13 -0.67 -0.01 -0.10 -0.04 0.88 0.05 2b0tA1 LYS 96 H -0.05 0.51 -0.11 -0.55 8.42 8.22 2b0tA1 LYS 96 HA -0.00 0.06 0.40 -0.75 4.32 4.02 2b0tA1 LYS 96 HB2 -0.02 0.01 0.11 -0.04 1.87 1.93 2b0tA1 LYS 96 HB3 -0.00 0.08 0.16 -0.04 1.79 1.99 2b0tA1 LYS 96 HG2 0.02 -0.01 -0.25 -0.04 1.46 1.17 2b0tA1 LYS 96 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2b0tA1 LYS 96 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 2b0tA1 LYS 96 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2b0tA1 LYS 96 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2b0tA1 LYS 96 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2b0tA1 GLU 97 H 0.04 0.45 -0.13 -0.55 8.60 8.42 2b0tA1 GLU 97 HA 0.07 0.04 0.44 -0.75 4.29 4.09 2b0tA1 GLU 97 HB2 0.16 0.05 0.17 -0.04 2.09 2.43 2b0tA1 GLU 97 HB3 0.14 0.05 0.16 -0.04 1.99 2.30 2b0tA1 GLU 97 HG2 0.11 0.14 -0.07 -0.04 2.34 2.47 2b0tA1 GLU 97 HG3 0.10 0.05 0.06 -0.04 2.34 2.51 2b0tA1 LEU 98 H 0.05 0.63 -0.11 -0.55 8.37 8.39 2b0tA1 LEU 98 HA 0.17 -0.00 0.42 -0.75 4.35 4.19 2b0tA1 LEU 98 HB2 0.02 0.16 0.18 -0.04 1.64 1.97 2b0tA1 LEU 98 HB3 0.03 -0.02 0.00 -0.04 1.64 1.62 2b0tA1 LEU 98 HG -0.01 -0.02 0.06 -0.04 1.64 1.62 2b0tA1 LEU 98 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 2b0tA1 LEU 98 HD23 -0.30 -0.02 -0.01 -0.04 0.89 0.52 2b0tA1 GLN 99 H 0.06 0.53 -0.14 -0.55 8.47 8.37 2b0tA1 GLN 99 HA 0.07 0.35 0.51 -0.75 4.36 4.54 2b0tA1 GLN 99 HB2 0.02 0.02 0.17 -0.04 2.15 2.33 2b0tA1 GLN 99 HB3 0.02 -0.07 0.03 -0.04 2.02 1.95 2b0tA1 GLN 99 HG2 0.01 0.07 0.11 -0.04 2.40 2.55 2b0tA1 GLN 99 HG3 0.01 0.34 0.12 -0.04 2.39 2.82 2b0tA1 GLN 99 HE21 -0.02 -0.22 -0.16 -0.04 6.97 6.52 2b0tA1 GLN 99 HE22 -0.03 0.69 -0.02 -0.04 7.69 8.29 2b0tA1 ASP 100 H 0.05 0.59 -0.08 -0.55 8.40 8.41 2b0tA1 ASP 100 HA 0.02 -0.00 0.39 -0.75 4.63 4.28 2b0tA1 ASP 100 HB2 0.05 0.10 0.18 -0.04 2.71 3.00 2b0tA1 ASP 100 HB3 0.03 -0.06 0.07 -0.04 2.70 2.69 2b0tA1 GLN 101 H 0.11 0.31 -0.53 -0.55 8.47 7.81 2b0tA1 GLN 101 HA 0.03 0.09 0.68 -0.75 4.36 4.40 2b0tA1 GLN 101 HB2 0.30 0.05 0.14 -0.04 2.15 2.60 2b0tA1 GLN 101 HB3 0.13 -0.06 0.19 -0.04 2.02 2.24 2b0tA1 GLN 101 HG2 0.08 -0.02 0.02 -0.04 2.40 2.43 2b0tA1 GLN 101 HG3 0.11 0.23 0.05 -0.04 2.39 2.73 2b0tA1 GLN 101 HE21 0.08 0.47 0.15 -0.04 6.97 7.62 2b0tA1 GLN 101 HE22 0.08 -0.07 0.06 -0.04 7.69 7.72 2b0tA1 GLY 102 H 0.01 0.61 -0.46 -0.55 8.43 8.04 2b0tA1 GLY 102 HA2 -0.06 -0.01 0.28 -0.51 4.01 3.71 2b0tA1 GLY 102 HA3 -0.17 0.10 0.75 -0.51 4.01 4.19 2b0tA1 TYR 103 H 0.10 0.51 -0.03 -0.55 8.29 8.32 2b0tA1 TYR 103 HA 0.01 0.03 0.61 -0.75 4.56 4.46 2b0tA1 TYR 103 HB2 0.01 -0.01 -0.05 -0.04 3.06 2.97 2b0tA1 TYR 103 HB3 0.01 -0.03 -0.08 -0.04 2.98 2.84 2b0tA1 TYR 103 HD2 0.03 0.08 0.02 -0.04 7.15 7.23 2b0tA1 TYR 103 HE2 0.03 0.04 -0.00 -0.04 6.85 6.87 2b0tA1 ASP 104 H 0.04 0.22 0.15 -0.55 8.40 8.27 2b0tA1 ASP 104 HA 0.01 0.11 0.48 -0.75 4.63 4.48 2b0tA1 ASP 104 HB2 -0.00 0.03 0.15 -0.04 2.71 2.84 2b0tA1 ASP 104 HB3 0.01 0.13 0.27 -0.04 2.70 3.07 2b0tA1 ILE 105 H 0.01 0.44 -0.16 -0.55 8.25 7.99 2b0tA1 ILE 105 HA -0.24 0.14 0.66 -0.75 4.18 3.99 2b0tA1 ILE 105 HB -0.43 0.05 -0.01 -0.04 1.89 1.46 2b0tA1 ILE 105 HG12 0.02 0.12 -0.06 -0.04 1.49 1.53 2b0tA1 ILE 105 HG13 -0.03 0.01 -0.13 -0.04 1.21 1.02 2b0tA1 ILE 105 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 2b0tA1 ILE 105 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.79 2b0tA1 PRO 106 HA -0.06 0.06 0.50 -0.51 4.44 4.43 2b0tA1 PRO 106 HB2 -0.00 0.07 0.02 -0.04 2.28 2.33 2b0tA1 PRO 106 HB3 -0.08 -0.01 0.07 -0.04 2.02 1.97 2b0tA1 PRO 106 HG2 -0.40 0.05 -0.02 -0.04 2.03 1.62 2b0tA1 PRO 106 HG3 -0.28 0.00 0.04 -0.04 2.03 1.75 2b0tA1 PRO 106 HD2 -1.34 0.08 0.15 -0.04 3.68 2.53 2b0tA1 PRO 106 HD3 -0.47 0.17 0.17 -0.04 3.65 3.48 2b0tA1 GLU 107 H -0.00 0.04 0.09 -0.55 8.60 8.19 2b0tA1 GLU 107 HA -0.04 0.08 0.40 -0.75 4.29 3.97 2b0tA1 GLU 107 HB2 0.00 -0.06 -0.07 -0.04 2.09 1.92 2b0tA1 GLU 107 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.93 2b0tA1 GLU 107 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.33 2b0tA1 GLU 107 HG3 -0.01 -0.01 -0.00 -0.04 2.34 2.27 2b0tA1 LEU 108 H -0.13 0.09 0.08 -0.55 8.37 7.87 2b0tA1 LEU 108 HA -0.09 0.19 0.52 -0.75 4.35 4.21 2b0tA1 LEU 108 HB2 -0.48 0.03 0.01 -0.04 1.64 1.15 2b0tA1 LEU 108 HB3 -0.18 -0.08 0.10 -0.04 1.64 1.45 2b0tA1 LEU 108 HG -0.22 -0.08 -0.07 -0.04 1.64 1.24 2b0tA1 LEU 108 HD13 -0.06 -0.01 -0.43 -0.04 0.93 0.39 2b0tA1 LEU 108 HD23 -0.13 0.03 -0.05 -0.04 0.89 0.70 2b0tA1 PRO 109 HA 0.01 -0.00 0.42 -0.51 4.44 4.36 2b0tA1 PRO 109 HB2 0.05 0.01 -0.07 -0.04 2.28 2.23 2b0tA1 PRO 109 HB3 0.04 -0.06 -0.09 -0.04 2.02 1.87 2b0tA1 PRO 109 HG2 0.10 0.10 0.10 -0.04 2.03 2.29 2b0tA1 PRO 109 HG3 0.07 0.05 -0.02 -0.04 2.03 2.09 2b0tA1 PRO 109 HD2 0.15 0.06 0.10 -0.04 3.68 3.95 2b0tA1 PRO 109 HD3 0.20 0.42 0.25 -0.04 3.65 4.49 2b0tA1 ASP 110 H -0.00 0.13 0.15 -0.55 8.40 8.13 2b0tA1 ASP 110 HA -0.01 0.10 0.45 -0.75 4.63 4.41 2b0tA1 ASP 110 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.75 2b0tA1 ASP 110 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 2b0tA1 ASN 111 H 0.01 0.09 -0.16 -0.55 8.53 7.92 2b0tA1 ASN 111 HA 0.01 0.16 0.61 -0.75 4.76 4.78 2b0tA1 ASN 111 HB2 0.00 0.09 -0.17 -0.04 2.88 2.76 2b0tA1 ASN 111 HB3 0.00 -0.06 0.02 -0.04 2.79 2.72 2b0tA1 ASN 111 HD21 0.01 0.03 -0.13 -0.04 7.03 6.90 2b0tA1 ASN 111 HD22 0.00 -0.04 -0.09 -0.04 7.74 7.57 2b0tA1 ALA 112 H 0.02 0.23 -0.04 -0.55 8.40 8.06 2b0tA1 ALA 112 HA 0.02 -0.06 0.42 -0.75 4.34 3.97 2b0tA1 ALA 112 HB3 0.03 0.04 -0.03 -0.04 1.41 1.40 2b0tA1 THR 113 H 0.02 0.12 0.25 -0.55 8.28 8.11 2b0tA1 THR 113 HA 0.01 0.26 0.89 -0.75 4.39 4.79 2b0tA1 THR 113 HB 0.01 0.01 0.18 -0.04 4.32 4.47 2b0tA1 THR 113 HG23 0.01 0.07 -0.14 -0.04 1.22 1.12 2b0tA1 THR 114 H 0.02 0.12 0.03 -0.55 8.28 7.90 2b0tA1 THR 114 HA 0.01 0.27 0.65 -0.75 4.39 4.56 2b0tA1 THR 114 HB 0.01 0.02 0.17 -0.04 4.32 4.48 2b0tA1 THR 114 HG23 0.01 0.05 -0.19 -0.04 1.22 1.04 2b0tA1 ASP 115 H 0.01 0.26 0.15 -0.55 8.40 8.27 2b0tA1 ASP 115 HA 0.01 0.12 0.41 -0.75 4.63 4.42 2b0tA1 ASP 115 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 2b0tA1 ASP 115 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 2b0tA1 GLU 116 H 0.02 0.08 -0.16 -0.55 8.60 7.99 2b0tA1 GLU 116 HA 0.03 0.16 0.46 -0.75 4.29 4.19 2b0tA1 GLU 116 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 2b0tA1 GLU 116 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 2b0tA1 GLU 116 HG2 0.02 0.05 -0.03 -0.04 2.34 2.34 2b0tA1 GLU 116 HG3 0.04 -0.01 -0.17 -0.04 2.34 2.16 2b0tA1 GLU 117 H 0.03 0.04 -0.19 -0.55 8.60 7.93 2b0tA1 GLU 117 HA 0.06 0.14 0.41 -0.75 4.29 4.14 2b0tA1 GLU 117 HB2 0.03 -0.10 0.16 -0.04 2.09 2.13 2b0tA1 GLU 117 HB3 0.04 0.04 0.02 -0.04 1.99 2.05 2b0tA1 GLU 117 HG2 0.03 0.10 0.01 -0.04 2.34 2.44 2b0tA1 GLU 117 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 2b0tA1 LYS 118 H 0.03 0.47 -0.18 -0.55 8.42 8.19 2b0tA1 LYS 118 HA 0.03 0.03 0.43 -0.75 4.32 4.05 2b0tA1 LYS 118 HB2 0.02 0.09 0.13 -0.04 1.87 2.06 2b0tA1 LYS 118 HB3 0.02 0.02 0.00 -0.04 1.79 1.79 2b0tA1 LYS 118 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 2b0tA1 LYS 118 HG3 0.02 0.04 -0.08 -0.04 1.46 1.40 2b0tA1 LYS 118 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2b0tA1 LYS 118 HD3 0.01 0.04 -0.09 -0.04 1.68 1.61 2b0tA1 LYS 118 HE2 0.01 -0.10 -0.33 -0.04 2.99 2.53 2b0tA1 LYS 118 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2b0tA1 ASP 119 H 0.03 0.40 -0.23 -0.55 8.40 8.05 2b0tA1 ASP 119 HA 0.00 0.04 0.43 -0.75 4.63 4.35 2b0tA1 ASP 119 HB2 0.01 0.03 0.16 -0.04 2.71 2.88 2b0tA1 ASP 119 HB3 0.03 0.09 0.22 -0.04 2.70 2.99 2b0tA1 ILE 120 H 0.06 0.65 0.02 -0.55 8.25 8.44 2b0tA1 ILE 120 HA 0.13 0.05 0.41 -0.75 4.18 4.01 2b0tA1 ILE 120 HB 0.11 -0.03 0.18 -0.04 1.89 2.11 2b0tA1 ILE 120 HG12 0.17 0.01 0.04 -0.04 1.49 1.67 2b0tA1 ILE 120 HG13 0.09 0.16 0.12 -0.04 1.21 1.53 2b0tA1 ILE 120 HG23 0.23 0.01 -0.11 -0.04 0.93 1.02 2b0tA1 ILE 120 HD13 0.05 -0.04 -0.06 -0.04 0.88 0.79 2b0tA1 LEU 121 H 0.09 0.73 -0.15 -0.55 8.37 8.49 2b0tA1 LEU 121 HA 0.20 -0.01 0.41 -0.75 4.35 4.21 2b0tA1 LEU 121 HB2 0.08 -0.04 0.10 -0.04 1.64 1.74 2b0tA1 LEU 121 HB3 0.06 0.07 0.19 -0.04 1.64 1.92 2b0tA1 LEU 121 HG 0.05 0.00 -0.26 -0.04 1.64 1.39 2b0tA1 LEU 121 HD13 0.06 0.02 0.02 -0.04 0.93 0.99 2b0tA1 LEU 121 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.82 2b0tA1 ALA 122 H 0.03 0.59 -0.15 -0.55 8.40 8.33 2b0tA1 ALA 122 HA 0.02 -0.02 0.43 -0.75 4.34 4.01 2b0tA1 ALA 122 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 2b0tA1 ARG 123 H -0.05 0.52 -0.13 -0.55 8.46 8.24 2b0tA1 ARG 123 HA -0.14 0.03 0.46 -0.75 4.34 3.94 2b0tA1 ARG 123 HB2 -0.32 0.10 0.17 -0.04 1.90 1.81 2b0tA1 ARG 123 HB3 -0.63 -0.01 0.01 -0.04 1.80 1.13 2b0tA1 ARG 123 HG2 -0.24 -0.04 0.07 -0.04 1.67 1.42 2b0tA1 ARG 123 HG3 -0.17 0.03 0.07 -0.04 1.67 1.56 2b0tA1 ARG 123 HD2 -0.81 0.16 0.06 -0.04 3.22 2.60 2b0tA1 ARG 123 HD3 -0.29 -0.04 0.07 -0.04 3.22 2.92 2b0tA1 TYR 124 H 0.08 0.52 -0.12 -0.55 8.29 8.22 2b0tA1 TYR 124 HA 0.06 0.05 0.49 -0.75 4.56 4.41 2b0tA1 TYR 124 HB2 0.07 0.12 0.16 -0.04 3.06 3.37 2b0tA1 TYR 124 HB3 0.04 -0.11 -0.03 -0.04 2.98 2.84 2b0tA1 TYR 124 HD2 0.11 -0.03 -0.06 -0.04 7.15 7.13 2b0tA1 TYR 124 HE2 0.04 0.05 -0.22 -0.04 6.85 6.67 2b0tA1 ASN 125 H 0.10 0.61 -0.18 -0.55 8.53 8.50 2b0tA1 ASN 125 HA 0.05 -0.06 0.46 -0.75 4.76 4.45 2b0tA1 ASN 125 HB2 0.03 0.18 0.17 -0.04 2.88 3.22 2b0tA1 ASN 125 HB3 0.02 -0.06 0.04 -0.04 2.79 2.75 2b0tA1 ASN 125 HD21 0.03 -0.09 -0.06 -0.04 7.03 6.87 2b0tA1 ASN 125 HD22 0.03 -0.01 -0.12 -0.04 7.74 7.60 2b0tA1 ALA 126 H 0.01 0.33 -0.48 -0.55 8.40 7.71 2b0tA1 ALA 126 HA -0.01 0.03 0.42 -0.75 4.34 4.03 2b0tA1 ALA 126 HB3 -0.05 0.05 0.11 -0.04 1.41 1.48 2b0tA1 VAL 127 H 0.05 0.25 -0.59 -0.55 8.24 7.40 2b0tA1 VAL 127 HA 0.01 0.12 0.79 -0.75 4.13 4.29 2b0tA1 VAL 127 HB 0.13 0.09 0.08 -0.04 2.12 2.38 2b0tA1 VAL 127 HG13 0.05 -0.06 -0.12 -0.04 0.97 0.80 2b0tA1 VAL 127 HG23 0.02 0.04 -0.10 -0.04 0.95 0.87 2b0tA1 LYS 128 H 0.04 0.24 -0.03 -0.55 8.42 8.12 2b0tA1 LYS 128 HA 0.00 -0.09 0.42 -0.75 4.32 3.89 2b0tA1 LYS 128 HB2 0.02 0.05 0.06 -0.04 1.87 1.96 2b0tA1 LYS 128 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 2b0tA1 LYS 128 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 2b0tA1 LYS 128 HG3 -0.02 -0.05 -0.12 -0.04 1.46 1.23 2b0tA1 LYS 128 HD2 -0.02 -0.15 -0.05 -0.04 1.69 1.43 2b0tA1 LYS 128 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.51 2b0tA1 LYS 128 HE2 0.01 0.07 -0.01 -0.04 2.99 3.02 2b0tA1 LYS 128 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2b0tA1 GLY 129 H -0.01 0.51 0.16 -0.55 8.43 8.54 2b0tA1 GLY 129 HA2 -0.01 0.05 0.21 -0.51 4.01 3.75 2b0tA1 GLY 129 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 2b0tA1 SER 130 H -0.02 0.15 0.10 -0.55 8.46 8.15 2b0tA1 SER 130 HA -0.02 0.02 0.63 -0.75 4.49 4.36 2b0tA1 SER 130 HB2 -0.03 -0.02 0.14 -0.04 3.95 4.00 2b0tA1 SER 130 HB3 -0.03 0.06 0.24 -0.04 3.93 4.16 2b0tA1 ALA 131 H -0.01 0.40 0.06 -0.55 8.40 8.30 2b0tA1 ALA 131 HA -0.01 0.16 0.56 -0.75 4.34 4.29 2b0tA1 ALA 131 HB3 -0.01 0.06 -0.03 -0.04 1.41 1.39 2b0tA1 VAL 132 H -0.02 0.02 -0.02 -0.55 8.24 7.67 2b0tA1 VAL 132 HA -0.02 0.19 0.58 -0.75 4.13 4.12 2b0tA1 VAL 132 HB -0.02 -0.06 0.07 -0.04 2.12 2.07 2b0tA1 VAL 132 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.73 2b0tA1 VAL 132 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 2b0tA1 ASN 133 H -0.03 0.06 -0.08 -0.55 8.53 7.93 2b0tA1 ASN 133 HA -0.04 0.02 0.26 -0.75 4.76 4.25 2b0tA1 ASN 133 HB2 -0.03 0.05 0.04 -0.04 2.88 2.89 2b0tA1 ASN 133 HB3 -0.04 0.03 -0.05 -0.04 2.79 2.68 2b0tA1 ASN 133 HD21 -0.03 0.05 -0.02 -0.04 7.03 6.99 2b0tA1 ASN 133 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.66 2b0tA1 PRO 134 HA -0.02 0.02 0.36 -0.51 4.44 4.28 2b0tA1 PRO 134 HB2 -0.02 0.12 -0.05 -0.04 2.28 2.29 2b0tA1 PRO 134 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 2b0tA1 PRO 134 HG2 -0.02 0.21 0.07 -0.04 2.03 2.24 2b0tA1 PRO 134 HG3 -0.02 -0.06 0.03 -0.04 2.03 1.94 2b0tA1 PRO 134 HD2 -0.02 0.12 -0.70 -0.04 3.68 3.03 2b0tA1 PRO 134 HD3 -0.03 -0.06 -0.08 -0.04 3.65 3.45 2b0tA1 VAL 135 H -0.03 0.33 -0.41 -0.55 8.24 7.58 2b0tA1 VAL 135 HA -0.02 0.08 0.50 -0.75 4.13 3.93 2b0tA1 VAL 135 HB -0.03 0.08 0.10 -0.04 2.12 2.24 2b0tA1 VAL 135 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.78 2b0tA1 VAL 135 HG23 -0.02 0.01 0.00 -0.04 0.95 0.90 2b0tA1 LEU 136 H -0.04 0.30 -0.07 -0.55 8.37 8.02 2b0tA1 LEU 136 HA -0.04 0.21 0.68 -0.75 4.35 4.44 2b0tA1 LEU 136 HB2 -0.05 -0.03 -0.05 -0.04 1.64 1.47 2b0tA1 LEU 136 HB3 -0.07 -0.03 -0.04 -0.04 1.64 1.47 2b0tA1 LEU 136 HG -0.04 0.07 -0.10 -0.04 1.64 1.53 2b0tA1 LEU 136 HD13 -0.05 -0.03 -0.13 -0.04 0.93 0.67 2b0tA1 LEU 136 HD23 -0.04 0.02 -0.24 -0.04 0.89 0.59 2b0tA1 ARG 137 H -0.04 0.59 -0.09 -0.55 8.46 8.37 2b0tA1 ARG 137 HA -0.06 0.12 0.52 -0.75 4.34 4.17 2b0tA1 ARG 137 HB2 -0.04 0.07 0.12 -0.04 1.90 2.01 2b0tA1 ARG 137 HB3 -0.04 -0.03 0.09 -0.04 1.80 1.77 2b0tA1 ARG 137 HG2 -0.06 0.02 -0.11 -0.04 1.67 1.48 2b0tA1 ARG 137 HG3 -0.05 -0.02 -0.01 -0.04 1.67 1.55 2b0tA1 ARG 137 HD2 -0.04 -0.04 -0.08 -0.04 3.22 3.01 2b0tA1 ARG 137 HD3 -0.04 -0.02 -0.07 -0.04 3.22 3.06 2b0tA1 GLU 138 H -0.05 0.55 -0.13 -0.55 8.60 8.42 2b0tA1 GLU 138 HA -0.03 0.04 0.53 -0.75 4.29 4.08 2b0tA1 GLU 138 HB2 -0.04 0.09 0.16 -0.04 2.09 2.26 2b0tA1 GLU 138 HB3 -0.03 -0.13 0.22 -0.04 1.99 2.01 2b0tA1 GLU 138 HG2 -0.03 0.14 -0.14 -0.04 2.34 2.26 2b0tA1 GLU 138 HG3 -0.03 0.05 -0.04 -0.04 2.34 2.28 2b0tA1 GLY 139 H -0.03 0.47 -0.21 -0.55 8.43 8.11 2b0tA1 GLY 139 HA2 -0.01 -0.06 0.31 -0.51 4.01 3.74 2b0tA1 GLY 139 HA3 -0.03 0.41 0.39 -0.51 4.01 4.27 2b0tA1 ASN 140 H 0.01 0.28 0.13 -0.55 8.53 8.40 2b0tA1 ASN 140 HA -0.01 -0.12 0.78 -0.75 4.76 4.66 2b0tA1 ASN 140 HB2 0.09 0.12 0.03 -0.04 2.88 3.07 2b0tA1 ASN 140 HB3 0.10 0.26 0.22 -0.04 2.79 3.33 2b0tA1 ASN 140 HD21 0.09 0.21 0.13 -0.04 7.03 7.42 2b0tA1 ASN 140 HD22 0.13 0.11 -0.15 -0.04 7.74 7.78 2b0tA1 SER 141 H 0.02 0.51 0.32 -0.55 8.46 8.76 2b0tA1 SER 141 HA -0.02 0.39 1.05 -0.75 4.49 5.15 2b0tA1 SER 141 HB2 -0.02 -0.03 -0.06 -0.04 3.95 3.80 2b0tA1 SER 141 HB3 -0.01 -0.15 0.10 -0.04 3.93 3.82 2b0tA1 ASP 142 H -0.02 0.72 0.29 -0.55 8.40 8.84 2b0tA1 ASP 142 HA -0.01 0.23 0.97 -0.75 4.63 5.06 2b0tA1 ASP 142 HB2 -0.00 0.01 -0.03 -0.04 2.71 2.64 2b0tA1 ASP 142 HB3 -0.00 0.03 0.12 -0.04 2.70 2.81 2b0tA1 ARG 143 H -0.03 0.60 0.27 -0.55 8.46 8.75 2b0tA1 ARG 143 HA -0.01 0.39 1.18 -0.75 4.34 5.15 2b0tA1 ARG 143 HB2 -0.02 -0.07 0.11 -0.04 1.90 1.88 2b0tA1 ARG 143 HB3 -0.01 0.07 0.05 -0.04 1.80 1.87 2b0tA1 ARG 143 HG2 -0.01 0.04 -0.10 -0.04 1.67 1.56 2b0tA1 ARG 143 HG3 -0.02 -0.12 -0.21 -0.04 1.67 1.29 2b0tA1 ARG 143 HD2 -0.02 -0.06 -0.11 -0.04 3.22 2.99 2b0tA1 ARG 143 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2b0tA1 ARG 144 H -0.00 0.55 0.33 -0.55 8.46 8.78 2b0tA1 ARG 144 HA -0.02 0.10 0.85 -0.75 4.34 4.52 2b0tA1 ARG 144 HB2 0.00 -0.00 -0.19 -0.04 1.90 1.67 2b0tA1 ARG 144 HB3 -0.01 0.04 0.03 -0.04 1.80 1.82 2b0tA1 ARG 144 HG2 -0.02 0.04 -0.35 -0.04 1.67 1.30 2b0tA1 ARG 144 HG3 -0.00 -0.06 -0.41 -0.04 1.67 1.16 2b0tA1 ARG 144 HD2 0.01 -0.02 -0.13 -0.04 3.22 3.03 2b0tA1 ARG 144 HD3 -0.01 0.05 -0.12 -0.04 3.22 3.10 2b0tA1 ALA 145 H -0.00 0.15 0.06 -0.55 8.40 8.07 2b0tA1 ALA 145 HA 0.01 0.16 0.58 -0.75 4.34 4.33 2b0tA1 ALA 145 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2b0tA1 PRO 146 HA 0.01 0.06 0.41 -0.51 4.44 4.42 2b0tA1 PRO 146 HB2 0.02 -0.16 0.05 -0.04 2.28 2.15 2b0tA1 PRO 146 HB3 0.01 0.03 0.02 -0.04 2.02 2.03 2b0tA1 PRO 146 HG2 -0.00 0.06 -0.23 -0.04 2.03 1.81 2b0tA1 PRO 146 HG3 0.00 0.01 -0.17 -0.04 2.03 1.83 2b0tA1 PRO 146 HD2 0.01 0.14 0.23 -0.04 3.68 4.02 2b0tA1 PRO 146 HD3 0.00 0.17 0.47 -0.04 3.65 4.26 2b0tA1 ILE 147 H 0.02 0.20 0.16 -0.55 8.25 8.08 2b0tA1 ILE 147 HA 0.03 0.17 0.37 -0.75 4.18 4.00 2b0tA1 ILE 147 HB 0.02 0.09 0.05 -0.04 1.89 2.01 2b0tA1 ILE 147 HG12 0.01 -0.00 0.02 -0.04 1.49 1.48 2b0tA1 ILE 147 HG13 0.02 -0.04 -0.21 -0.04 1.21 0.95 2b0tA1 ILE 147 HG23 0.01 0.03 0.05 -0.04 0.93 0.97 2b0tA1 ILE 147 HD13 0.01 0.02 -0.11 -0.04 0.88 0.77 2b0tA1 ALA 148 H 0.02 0.05 -0.20 -0.55 8.40 7.73 2b0tA1 ALA 148 HA 0.05 0.14 0.38 -0.75 4.34 4.15 2b0tA1 ALA 148 HB3 0.02 0.01 -0.05 -0.04 1.41 1.36 2b0tA1 VAL 149 H 0.04 0.02 -0.45 -0.55 8.24 7.30 2b0tA1 VAL 149 HA 0.10 0.07 0.43 -0.75 4.13 3.98 2b0tA1 VAL 149 HB 0.04 0.19 0.09 -0.04 2.12 2.40 2b0tA1 VAL 149 HG13 0.06 0.02 -0.05 -0.04 0.97 0.96 2b0tA1 VAL 149 HG23 0.01 -0.04 -0.05 -0.04 0.95 0.83 2b0tA1 LYS 150 H 0.06 0.61 -0.04 -0.55 8.42 8.49 2b0tA1 LYS 150 HA 0.08 0.10 0.33 -0.75 4.32 4.07 2b0tA1 LYS 150 HB2 0.04 -0.02 -0.09 -0.04 1.87 1.76 2b0tA1 LYS 150 HB3 0.04 -0.03 0.13 -0.04 1.79 1.89 2b0tA1 LYS 150 HG2 0.03 -0.06 -0.11 -0.04 1.46 1.28 2b0tA1 LYS 150 HG3 0.04 0.07 -0.24 -0.04 1.46 1.28 2b0tA1 LYS 150 HD2 0.06 0.06 -0.04 -0.04 1.69 1.73 2b0tA1 LYS 150 HD3 0.04 -0.15 -0.12 -0.04 1.68 1.41 2b0tA1 LYS 150 HE2 0.02 -0.15 -0.22 -0.04 2.99 2.60 2b0tA1 LYS 150 HE3 0.03 0.13 -0.11 -0.04 2.99 3.00 2b0tA1 ASN 151 H 0.08 0.67 -0.16 -0.55 8.53 8.57 2b0tA1 ASN 151 HA 0.05 0.09 0.39 -0.75 4.76 4.53 2b0tA1 ASN 151 HB2 0.08 0.04 0.11 -0.04 2.88 3.07 2b0tA1 ASN 151 HB3 0.07 -0.04 -0.02 -0.04 2.79 2.76 2b0tA1 ASN 151 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.92 2b0tA1 ASN 151 HD22 0.04 -0.06 -0.05 -0.04 7.74 7.62 2b0tA1 PHE 152 H 0.24 0.27 -0.43 -0.55 8.34 7.87 2b0tA1 PHE 152 HA 0.12 0.03 0.45 -0.75 4.62 4.47 2b0tA1 PHE 152 HB2 0.06 0.02 0.12 -0.04 3.15 3.31 2b0tA1 PHE 152 HB3 0.07 0.11 0.15 -0.04 3.06 3.35 2b0tA1 PHE 152 HD2 0.08 0.01 -0.09 -0.04 7.28 7.24 2b0tA1 PHE 152 HE2 -0.08 0.04 -0.01 -0.04 7.38 7.28 2b0tA1 PHE 152 HZ -0.47 -0.03 0.00 -0.04 7.32 6.79 2b0tA1 VAL 153 H 0.19 0.54 -0.09 -0.55 8.24 8.33 2b0tA1 VAL 153 HA 0.05 0.11 0.18 -0.75 4.13 3.71 2b0tA1 VAL 153 HB 0.11 0.16 0.12 -0.04 2.12 2.47 2b0tA1 VAL 153 HG13 0.21 0.05 -0.05 -0.04 0.97 1.14 2b0tA1 VAL 153 HG23 0.17 0.01 0.09 -0.04 0.95 1.18 2b0tA1 LYS 154 H 0.02 0.29 -0.48 -0.55 8.42 7.70 2b0tA1 LYS 154 HA -0.02 0.02 0.38 -0.75 4.32 3.94 2b0tA1 LYS 154 HB2 -0.01 0.11 0.12 -0.04 1.87 2.05 2b0tA1 LYS 154 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.74 2b0tA1 LYS 154 HG2 0.01 0.12 0.04 -0.04 1.46 1.59 2b0tA1 LYS 154 HG3 0.03 0.23 0.04 -0.04 1.46 1.72 2b0tA1 LYS 154 HD2 0.02 -0.13 -0.00 -0.04 1.69 1.54 2b0tA1 LYS 154 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2b0tA1 LYS 154 HE2 0.03 -0.02 -0.19 -0.04 2.99 2.77 2b0tA1 LYS 154 HE3 0.02 -0.14 -0.09 -0.04 2.99 2.74 2b0tA1 LYS 155 H -0.12 0.28 -0.33 -0.55 8.42 7.69 2b0tA1 LYS 155 HA -0.29 -0.00 0.57 -0.75 4.32 3.85 2b0tA1 LYS 155 HB2 -0.17 0.15 0.23 -0.04 1.87 2.04 2b0tA1 LYS 155 HB3 -0.45 -0.10 0.04 -0.04 1.79 1.24 2b0tA1 LYS 155 HG2 -0.12 -0.06 0.03 -0.04 1.46 1.27 2b0tA1 LYS 155 HG3 -0.05 0.11 0.05 -0.04 1.46 1.53 2b0tA1 LYS 155 HD2 0.07 -0.03 0.03 -0.04 1.69 1.71 2b0tA1 LYS 155 HD3 0.03 -0.08 0.00 -0.04 1.68 1.59 2b0tA1 LYS 155 HE2 0.11 0.12 -0.09 -0.04 2.99 3.09 2b0tA1 LYS 155 HE3 0.21 0.04 0.04 -0.04 2.99 3.23 2b0tA1 PHE 156 H -0.28 0.67 0.03 -0.55 8.34 8.21 2b0tA1 PHE 156 HA -0.15 0.17 0.91 -0.75 4.62 4.79 2b0tA1 PHE 156 HB2 -0.74 -0.03 0.11 -0.04 3.15 2.45 2b0tA1 PHE 156 HB3 -0.16 -0.06 0.06 -0.04 3.06 2.86 2b0tA1 PHE 156 HD2 -0.57 0.03 -0.02 -0.04 7.28 6.68 2b0tA1 PHE 156 HE2 -0.05 -0.04 -0.01 -0.04 7.38 7.24 2b0tA1 PHE 156 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.21 2b0tA1 PRO 157 HA 0.08 0.00 0.50 -0.51 4.44 4.52 2b0tA1 PRO 157 HB2 -0.09 0.03 0.02 -0.04 2.28 2.19 2b0tA1 PRO 157 HB3 -0.05 0.06 0.02 -0.04 2.02 2.02 2b0tA1 PRO 157 HG2 -0.05 -0.08 0.06 -0.04 2.03 1.92 2b0tA1 PRO 157 HG3 -0.07 -0.04 0.03 -0.04 2.03 1.91 2b0tA1 PRO 157 HD2 -0.15 0.05 0.05 -0.04 3.68 3.59 2b0tA1 PRO 157 HD3 -0.15 0.30 -0.47 -0.04 3.65 3.29 2b0tA1 HIS 158 H 0.25 0.11 0.12 -0.55 8.41 8.35 2b0tA1 HIS 158 HA 0.06 0.04 0.51 -0.75 4.63 4.49 2b0tA1 HIS 158 HB2 0.06 -0.08 0.13 -0.04 3.26 3.34 2b0tA1 HIS 158 HB3 0.07 0.03 0.09 -0.04 3.20 3.35 2b0tA1 HIS 158 HD2 0.07 0.04 -0.13 -0.04 6.97 6.91 2b0tA1 HIS 158 HE1 0.05 0.28 -0.53 -0.04 7.75 7.51 2b0tA1 ARG 159 H 0.14 0.04 0.14 -0.55 8.46 8.23 2b0tA1 ARG 159 HA -0.01 0.18 0.72 -0.75 4.34 4.48 2b0tA1 ARG 159 HB2 0.08 -0.06 0.14 -0.04 1.90 2.01 2b0tA1 ARG 159 HB3 0.07 -0.01 -0.09 -0.04 1.80 1.72 2b0tA1 ARG 159 HG2 0.04 0.05 -0.03 -0.04 1.67 1.69 2b0tA1 ARG 159 HG3 0.05 -0.06 0.00 -0.04 1.67 1.62 2b0tA1 ARG 159 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 2b0tA1 ARG 159 HD3 0.01 0.05 0.10 -0.04 3.22 3.34 2b0tA1 MET 160 H 0.01 0.23 0.20 -0.55 8.47 8.36 2b0tA1 MET 160 HA 0.12 0.13 0.89 -0.75 4.52 4.90 2b0tA1 MET 160 HB2 0.05 -0.02 0.15 -0.04 2.15 2.29 2b0tA1 MET 160 HB3 0.14 -0.01 0.09 -0.04 2.03 2.21 2b0tA1 MET 160 HG2 -0.18 0.02 -0.22 -0.04 2.63 2.22 2b0tA1 MET 160 HG3 0.02 0.15 0.00 -0.04 2.56 2.69 2b0tA1 MET 160 HE3 0.26 -0.02 0.05 -0.04 2.10 2.35 2b0tA1 GLY 161 H 0.10 0.70 0.36 -0.55 8.43 9.05 2b0tA1 GLY 161 HA2 0.01 -0.05 0.50 -0.51 4.01 3.96 2b0tA1 GLY 161 HA3 -0.05 -0.05 0.41 -0.51 4.01 3.81 2b0tA1 GLU 162 H -0.01 0.05 0.22 -0.55 8.60 8.31 2b0tA1 GLU 162 HA 0.10 0.05 0.52 -0.75 4.29 4.21 2b0tA1 GLU 162 HB2 0.02 0.03 0.18 -0.04 2.09 2.27 2b0tA1 GLU 162 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.99 2b0tA1 GLU 162 HG2 0.04 0.08 -0.10 -0.04 2.34 2.31 2b0tA1 GLU 162 HG3 0.04 0.02 0.10 -0.04 2.34 2.47 2b0tA1 TRP 163 H 0.25 0.10 0.25 -0.55 7.97 8.01 2b0tA1 TRP 163 HA -0.09 0.20 1.01 -0.75 4.62 4.98 2b0tA1 TRP 163 HB2 -0.08 -0.08 0.05 -0.04 3.23 3.08 2b0tA1 TRP 163 HB3 -0.07 0.09 -0.21 -0.04 3.23 3.00 2b0tA1 TRP 163 HD1 -0.06 0.13 -0.04 -0.04 7.22 7.20 2b0tA1 TRP 163 HE1 -0.03 0.31 0.05 -0.04 10.20 10.49 2b0tA1 TRP 163 HE3 -0.07 0.06 -0.13 -0.04 7.59 7.41 2b0tA1 TRP 163 HZ2 -0.04 -0.07 0.01 -0.04 7.44 7.30 2b0tA1 TRP 163 HZ3 -0.05 -0.01 -0.06 -0.04 7.13 6.97 2b0tA1 TRP 163 HH2 -0.05 -0.11 -0.08 -0.04 7.19 6.90 2b0tA1 SER 164 H 0.03 0.19 0.19 -0.55 8.46 8.33 2b0tA1 SER 164 HA 0.07 0.19 0.87 -0.75 4.49 4.86 2b0tA1 SER 164 HB2 0.01 0.08 0.02 -0.04 3.95 4.02 2b0tA1 SER 164 HB3 0.00 0.01 0.14 -0.04 3.93 4.05 2b0tA1 ALA 165 H 0.05 0.17 0.19 -0.55 8.40 8.26 2b0tA1 ALA 165 HA 0.07 0.30 0.55 -0.75 4.34 4.51 2b0tA1 ALA 165 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 2b0tA1 ASP 166 H 0.05 -0.07 -0.41 -0.55 8.40 7.42 2b0tA1 ASP 166 HA 0.03 0.18 0.62 -0.75 4.63 4.71 2b0tA1 ASP 166 HB2 0.02 -0.04 -0.05 -0.04 2.71 2.60 2b0tA1 ASP 166 HB3 0.02 0.02 0.05 -0.04 2.70 2.75 2b0tA1 SER 167 H 0.08 0.31 -0.31 -0.55 8.46 7.99 2b0tA1 SER 167 HA 0.03 -0.09 0.37 -0.75 4.49 4.05 2b0tA1 SER 167 HB2 0.06 0.02 0.19 -0.04 3.95 4.18 2b0tA1 SER 167 HB3 0.23 0.10 0.08 -0.04 3.93 4.30 2b0tA1 LYS 168 H 0.03 0.02 0.20 -0.55 8.42 8.12 2b0tA1 LYS 168 HA 0.04 0.24 0.77 -0.75 4.32 4.62 2b0tA1 LYS 168 HB2 0.02 -0.08 0.01 -0.04 1.87 1.77 2b0tA1 LYS 168 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 2b0tA1 LYS 168 HG2 0.02 0.05 -0.03 -0.04 1.46 1.46 2b0tA1 LYS 168 HG3 0.02 0.03 -0.02 -0.04 1.46 1.45 2b0tA1 LYS 168 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 2b0tA1 LYS 168 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2b0tA1 LYS 168 HE2 0.01 0.23 0.06 -0.04 2.99 3.25 2b0tA1 LYS 168 HE3 0.01 -0.08 -0.03 -0.04 2.99 2.84 2b0tA1 THR 169 H 0.06 0.01 -0.04 -0.55 8.28 7.75 2b0tA1 THR 169 HA 0.04 0.16 0.54 -0.75 4.39 4.38 2b0tA1 THR 169 HB 0.10 0.00 0.15 -0.04 4.32 4.53 2b0tA1 THR 169 HG23 0.08 0.02 -0.10 -0.04 1.22 1.17 2b0tA1 ASN 170 H 0.04 0.42 0.38 -0.55 8.53 8.82 2b0tA1 ASN 170 HA 0.07 0.06 0.58 -0.75 4.76 4.71 2b0tA1 ASN 170 HB2 0.05 0.01 -0.09 -0.04 2.88 2.80 2b0tA1 ASN 170 HB3 0.05 0.02 -0.04 -0.04 2.79 2.78 2b0tA1 ASN 170 HD21 0.05 0.03 -0.22 -0.04 7.03 6.85 2b0tA1 ASN 170 HD22 0.04 0.07 -0.27 -0.04 7.74 7.54 2b0tA1 VAL 171 H 0.07 0.12 0.13 -0.55 8.24 8.00 2b0tA1 VAL 171 HA 0.03 0.22 0.73 -0.75 4.13 4.35 2b0tA1 VAL 171 HB 0.09 -0.05 0.07 -0.04 2.12 2.18 2b0tA1 VAL 171 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.85 2b0tA1 VAL 171 HG23 0.06 -0.01 -0.07 -0.04 0.95 0.90 2b0tA1 ALA 172 H 0.09 0.65 0.20 -0.55 8.40 8.79 2b0tA1 ALA 172 HA 0.15 0.17 0.81 -0.75 4.34 4.71 2b0tA1 ALA 172 HB3 0.08 0.01 -0.09 -0.04 1.41 1.37 2b0tA1 THR 173 H 0.21 0.30 0.10 -0.55 8.28 8.35 2b0tA1 THR 173 HA 0.00 0.20 0.66 -0.75 4.39 4.50 2b0tA1 THR 173 HB 0.08 -0.01 -0.20 -0.04 4.32 4.15 2b0tA1 THR 173 HG23 0.05 0.00 -0.19 -0.04 1.22 1.04 2b0tA1 MET 174 H -0.47 0.54 0.26 -0.55 8.47 8.26 2b0tA1 MET 174 HA -0.46 0.12 0.59 -0.75 4.52 4.03 2b0tA1 MET 174 HB2 -0.33 -0.14 0.19 -0.04 2.15 1.83 2b0tA1 MET 174 HB3 -0.29 0.01 0.06 -0.04 2.03 1.77 2b0tA1 MET 174 HG2 -0.72 0.07 0.03 -0.04 2.63 1.97 2b0tA1 MET 174 HG3 -1.35 0.06 0.07 -0.04 2.56 1.30 2b0tA1 MET 174 HE3 -0.15 0.03 -0.21 -0.04 2.10 1.73 2b0tA1 ASP 175 H -0.11 0.16 0.23 -0.55 8.40 8.13 2b0tA1 ASP 175 HA -0.09 0.15 0.64 -0.75 4.63 4.58 2b0tA1 ASP 175 HB2 -0.05 -0.02 0.15 -0.04 2.71 2.76 2b0tA1 ASP 175 HB3 -0.09 0.01 0.01 -0.04 2.70 2.59 2b0tA1 ALA 176 H -0.22 0.21 0.08 -0.55 8.40 7.92 2b0tA1 ALA 176 HA -0.87 0.03 0.42 -0.75 4.34 3.17 2b0tA1 ALA 176 HB3 -0.22 0.07 0.01 -0.04 1.41 1.23 2b0tA1 ASN 177 H -0.06 0.25 0.15 -0.55 8.53 8.32 2b0tA1 ASN 177 HA -0.00 0.13 0.37 -0.75 4.76 4.51 2b0tA1 ASN 177 HB2 -0.06 0.10 -0.40 -0.04 2.88 2.48 2b0tA1 ASN 177 HB3 -0.06 -0.12 0.32 -0.04 2.79 2.89 2b0tA1 ASN 177 HD21 0.00 0.07 0.00 -0.04 7.03 7.06 2b0tA1 ASN 177 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.63 2b0tA1 ASP 178 H 0.01 -0.05 -0.29 -0.55 8.40 7.53 2b0tA1 ASP 178 HA -0.22 0.22 0.95 -0.75 4.63 4.83 2b0tA1 ASP 178 HB2 -0.18 -0.21 0.22 -0.04 2.71 2.51 2b0tA1 ASP 178 HB3 -0.18 0.22 -0.01 -0.04 2.70 2.69 2b0tA1 PHE 179 H -0.27 0.10 0.12 -0.55 8.34 7.75 2b0tA1 PHE 179 HA -0.10 0.17 0.27 -0.75 4.62 4.20 2b0tA1 PHE 179 HB2 -0.11 -0.16 0.11 -0.04 3.15 2.95 2b0tA1 PHE 179 HB3 -0.14 0.07 -0.06 -0.04 3.06 2.89 2b0tA1 PHE 179 HD2 -0.10 -0.03 -0.16 -0.04 7.28 6.96 2b0tA1 PHE 179 HE2 -0.05 0.11 -0.09 -0.04 7.38 7.31 2b0tA1 PHE 179 HZ -0.03 0.05 -0.08 -0.04 7.32 7.22 2b0tA1 ARG 180 H 0.03 -0.08 -0.15 -0.55 8.46 7.71 2b0tA1 ARG 180 HA -0.09 0.07 0.38 -0.75 4.34 3.95 2b0tA1 ARG 180 HB2 -0.14 -0.17 -0.00 -0.04 1.90 1.55 2b0tA1 ARG 180 HB3 -0.11 -0.07 0.02 -0.04 1.80 1.59 2b0tA1 ARG 180 HG2 -0.37 0.19 -0.32 -0.04 1.67 1.13 2b0tA1 ARG 180 HG3 -0.20 -0.04 -0.09 -0.04 1.67 1.29 2b0tA1 ARG 180 HD2 -0.14 -0.15 -0.37 -0.04 3.22 2.52 2b0tA1 ARG 180 HD3 -0.64 0.09 -0.14 -0.04 3.22 2.49 2b0tA1 HIS 181 H 0.12 -0.11 -0.15 -0.55 8.41 7.72 2b0tA1 HIS 181 HA 0.00 0.27 0.60 -0.75 4.63 4.75 2b0tA1 HIS 181 HB2 -0.02 -0.29 0.15 -0.04 3.26 3.06 2b0tA1 HIS 181 HB3 -0.00 0.12 0.15 -0.04 3.20 3.42 2b0tA1 HIS 181 HD2 -0.01 0.07 0.09 -0.04 6.97 7.08 2b0tA1 HIS 181 HE1 -0.05 0.06 -0.09 -0.04 7.75 7.63 2b0tA1 ASN 182 H 0.09 0.48 -0.10 -0.55 8.53 8.45 2b0tA1 ASN 182 HA 0.13 0.19 0.74 -0.75 4.76 5.07 2b0tA1 ASN 182 HB2 0.08 0.10 0.14 -0.04 2.88 3.16 2b0tA1 ASN 182 HB3 0.18 -0.05 0.21 -0.04 2.79 3.09 2b0tA1 ASN 182 HD21 0.02 -0.16 -0.05 -0.04 7.03 6.80 2b0tA1 ASN 182 HD22 0.02 0.58 -0.15 -0.04 7.74 8.16 2b0tA1 GLU 183 H 0.05 0.17 -0.40 -0.55 8.60 7.87 2b0tA1 GLU 183 HA 0.04 0.20 0.74 -0.75 4.29 4.52 2b0tA1 GLU 183 HB2 -0.03 0.19 0.20 -0.04 2.09 2.41 2b0tA1 GLU 183 HB3 -0.00 0.02 0.23 -0.04 1.99 2.20 2b0tA1 GLU 183 HG2 0.02 -0.02 -0.31 -0.04 2.34 1.99 2b0tA1 GLU 183 HG3 -0.07 0.04 -0.05 -0.04 2.34 2.22 2b0tA1 LYS 184 H 0.12 0.73 0.53 -0.55 8.42 9.25 2b0tA1 LYS 184 HA 0.06 0.13 0.93 -0.75 4.32 4.69 2b0tA1 LYS 184 HB2 0.25 -0.03 0.21 -0.04 1.87 2.26 2b0tA1 LYS 184 HB3 0.07 0.03 0.10 -0.04 1.79 1.94 2b0tA1 LYS 184 HG2 0.02 0.04 0.04 -0.04 1.46 1.51 2b0tA1 LYS 184 HG3 0.12 0.11 -0.18 -0.04 1.46 1.47 2b0tA1 LYS 184 HD2 -0.44 -0.06 0.03 -0.04 1.69 1.19 2b0tA1 LYS 184 HD3 -0.09 -0.01 0.08 -0.04 1.68 1.62 2b0tA1 LYS 184 HE2 -0.10 -0.01 0.06 -0.04 2.99 2.90 2b0tA1 LYS 184 HE3 -0.31 -0.01 0.06 -0.04 2.99 2.69 2b0tA1 SER 185 H 0.04 0.27 0.19 -0.55 8.46 8.42 2b0tA1 SER 185 HA 0.06 0.33 1.15 -0.75 4.49 5.27 2b0tA1 SER 185 HB2 0.09 -0.18 -0.32 -0.04 3.95 3.49 2b0tA1 SER 185 HB3 0.04 0.05 -0.46 -0.04 3.93 3.52 2b0tA1 ILE 186 H 0.05 0.63 0.37 -0.55 8.25 8.75 2b0tA1 ILE 186 HA 0.02 0.21 0.93 -0.75 4.18 4.58 2b0tA1 ILE 186 HB 0.03 0.01 0.03 -0.04 1.89 1.92 2b0tA1 ILE 186 HG12 0.06 0.07 0.03 -0.04 1.49 1.61 2b0tA1 ILE 186 HG13 0.04 -0.06 -0.25 -0.04 1.21 0.89 2b0tA1 ILE 186 HG23 0.04 0.02 -0.21 -0.04 0.93 0.74 2b0tA1 ILE 186 HD13 0.05 0.01 -0.14 -0.04 0.88 0.76 2b0tA1 ILE 187 H 0.01 0.24 0.13 -0.55 8.25 8.08 2b0tA1 ILE 187 HA 0.02 0.24 0.90 -0.75 4.18 4.59 2b0tA1 ILE 187 HB 0.01 -0.01 0.10 -0.04 1.89 1.94 2b0tA1 ILE 187 HG12 -0.00 0.02 -0.17 -0.04 1.49 1.30 2b0tA1 ILE 187 HG13 -0.00 -0.09 -0.20 -0.04 1.21 0.87 2b0tA1 ILE 187 HG23 0.02 0.07 -0.18 -0.04 0.93 0.79 2b0tA1 ILE 187 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.80 2b0tA1 LEU 188 H 0.03 0.57 0.14 -0.55 8.37 8.56 2b0tA1 LEU 188 HA 0.02 0.03 0.48 -0.75 4.35 4.13 2b0tA1 LEU 188 HB2 0.03 -0.01 0.19 -0.04 1.64 1.81 2b0tA1 LEU 188 HB3 0.02 0.06 0.00 -0.04 1.64 1.68 2b0tA1 LEU 188 HG 0.03 -0.00 -0.04 -0.04 1.64 1.58 2b0tA1 LEU 188 HD13 0.03 0.03 -0.04 -0.04 0.93 0.91 2b0tA1 LEU 188 HD23 0.03 0.06 -0.08 -0.04 0.89 0.86 2b0tA1 ASP 189 H 0.02 0.17 0.21 -0.55 8.40 8.26 2b0tA1 ASP 189 HA 0.02 0.18 0.87 -0.75 4.63 4.95 2b0tA1 ASP 189 HB2 0.01 0.02 0.19 -0.04 2.71 2.89 2b0tA1 ASP 189 HB3 0.01 0.06 0.08 -0.04 2.70 2.81 2b0tA1 ALA 190 H 0.02 0.17 -0.08 -0.55 8.40 7.96 2b0tA1 ALA 190 HA 0.02 0.05 0.48 -0.75 4.34 4.13 2b0tA1 ALA 190 HB3 0.01 0.06 -0.02 -0.04 1.41 1.42 2b0tA1 ALA 191 H 0.01 0.11 0.13 -0.55 8.40 8.11 2b0tA1 ALA 191 HA 0.02 0.13 0.34 -0.75 4.34 4.08 2b0tA1 ALA 191 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 2b0tA1 ASP 192 H 0.02 0.61 0.37 -0.55 8.40 8.85 2b0tA1 ASP 192 HA 0.02 0.07 0.56 -0.75 4.63 4.52 2b0tA1 ASP 192 HB2 0.02 0.20 -0.30 -0.04 2.71 2.59 2b0tA1 ASP 192 HB3 0.02 -0.03 -0.05 -0.04 2.70 2.61 2b0tA1 GLU 193 H 0.02 0.18 0.11 -0.55 8.60 8.36 2b0tA1 GLU 193 HA 0.02 0.24 0.93 -0.75 4.29 4.73 2b0tA1 GLU 193 HB2 0.01 -0.03 0.01 -0.04 2.09 2.04 2b0tA1 GLU 193 HB3 0.01 0.00 0.23 -0.04 1.99 2.19 2b0tA1 GLU 193 HG2 0.02 0.14 -0.10 -0.04 2.34 2.36 2b0tA1 GLU 193 HG3 0.02 -0.07 -0.15 -0.04 2.34 2.10 2b0tA1 VAL 194 H 0.03 0.36 0.07 -0.55 8.24 8.15 2b0tA1 VAL 194 HA 0.02 0.21 0.59 -0.75 4.13 4.20 2b0tA1 VAL 194 HB 0.05 -0.03 -0.06 -0.04 2.12 2.04 2b0tA1 VAL 194 HG13 0.04 -0.04 -0.16 -0.04 0.97 0.76 2b0tA1 VAL 194 HG23 0.06 0.03 -0.16 -0.04 0.95 0.84 2b0tA1 GLN 195 H 0.02 0.33 0.24 -0.55 8.47 8.51 2b0tA1 GLN 195 HA 0.02 0.15 0.60 -0.75 4.36 4.37 2b0tA1 GLN 195 HB2 0.00 0.16 -0.06 -0.04 2.15 2.21 2b0tA1 GLN 195 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.95 2b0tA1 GLN 195 HG2 -0.04 -0.10 -0.18 -0.04 2.40 2.04 2b0tA1 GLN 195 HG3 -0.02 0.19 0.34 -0.04 2.39 2.85 2b0tA1 GLN 195 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.83 2b0tA1 GLN 195 HE22 -0.02 0.02 0.07 -0.04 7.69 7.72 2b0tA1 ILE 196 H -0.03 0.62 0.27 -0.55 8.25 8.56 2b0tA1 ILE 196 HA -0.11 0.31 1.14 -0.75 4.18 4.77 2b0tA1 ILE 196 HB -0.16 -0.16 0.20 -0.04 1.89 1.72 2b0tA1 ILE 196 HG12 0.14 0.01 -0.16 -0.04 1.49 1.44 2b0tA1 ILE 196 HG13 0.09 -0.03 -0.17 -0.04 1.21 1.06 2b0tA1 ILE 196 HG23 -0.56 0.01 -0.14 -0.04 0.93 0.20 2b0tA1 ILE 196 HD13 0.45 0.01 -0.10 -0.04 0.88 1.20 2b0tA1 LYS 197 H -0.16 0.62 0.42 -0.55 8.42 8.75 2b0tA1 LYS 197 HA -0.13 0.20 1.10 -0.75 4.32 4.73 2b0tA1 LYS 197 HB2 -0.09 -0.02 0.06 -0.04 1.87 1.78 2b0tA1 LYS 197 HB3 -0.08 -0.02 -0.06 -0.04 1.79 1.59 2b0tA1 LYS 197 HG2 -0.06 0.01 -0.16 -0.04 1.46 1.20 2b0tA1 LYS 197 HG3 -0.06 -0.01 -0.22 -0.04 1.46 1.13 2b0tA1 LYS 197 HD2 -0.05 -0.01 -0.08 -0.04 1.69 1.52 2b0tA1 LYS 197 HD3 -0.04 -0.01 -0.10 -0.04 1.68 1.48 2b0tA1 LYS 197 HE2 -0.03 0.03 -0.09 -0.04 2.99 2.86 2b0tA1 LYS 197 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.87 2b0tA1 HIS 198 H -0.04 0.67 0.39 -0.55 8.41 8.89 2b0tA1 HIS 198 HA -0.17 0.26 1.15 -0.75 4.63 5.11 2b0tA1 HIS 198 HB2 -0.21 -0.03 -0.06 -0.04 3.26 2.93 2b0tA1 HIS 198 HB3 -0.13 -0.02 0.17 -0.04 3.20 3.17 2b0tA1 HIS 198 HD2 -0.08 -0.06 -0.20 -0.04 6.97 6.58 2b0tA1 HIS 198 HE1 -0.02 -0.02 -0.28 -0.04 7.75 7.40 2b0tA1 ILE 199 H -0.37 0.75 0.30 -0.55 8.25 8.38 2b0tA1 ILE 199 HA -0.05 0.22 0.77 -0.75 4.18 4.37 2b0tA1 ILE 199 HB -0.14 -0.03 0.13 -0.04 1.89 1.82 2b0tA1 ILE 199 HG12 -0.06 0.01 -0.06 -0.04 1.49 1.34 2b0tA1 ILE 199 HG13 -0.05 0.12 -0.08 -0.04 1.21 1.16 2b0tA1 ILE 199 HG23 -0.06 0.04 -0.17 -0.04 0.93 0.70 2b0tA1 ILE 199 HD13 -0.08 -0.05 -0.37 -0.04 0.88 0.34 2b0tA1 ALA 200 H 0.04 0.56 -0.04 -0.55 8.40 8.42 2b0tA1 ALA 200 HA 0.03 0.30 0.63 -0.75 4.34 4.55 2b0tA1 ALA 200 HB3 0.12 -0.06 0.15 -0.04 1.41 1.58 2b0tA1 ALA 201 H 0.03 0.18 0.17 -0.55 8.40 8.24 2b0tA1 ALA 201 HA -0.00 0.21 0.63 -0.75 4.34 4.42 2b0tA1 ALA 201 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2b0tA1 ASP 202 H 0.02 0.03 -0.02 -0.55 8.40 7.88 2b0tA1 ASP 202 HA 0.01 0.20 0.47 -0.75 4.63 4.55 2b0tA1 ASP 202 HB2 0.02 -0.11 0.04 -0.04 2.71 2.62 2b0tA1 ASP 202 HB3 0.01 0.10 0.17 -0.04 2.70 2.93 2b0tA1 GLY 203 H -0.00 0.16 -1.24 -0.55 8.43 6.80 2b0tA1 GLY 203 HA2 -0.02 0.11 0.12 -0.51 4.01 3.71 2b0tA1 GLY 203 HA3 -0.01 0.12 0.30 -0.51 4.01 3.92 2b0tA1 THR 204 H 0.01 -0.15 -1.42 -0.55 8.28 6.17 2b0tA1 THR 204 HA 0.00 0.08 0.30 -0.75 4.39 4.02 2b0tA1 THR 204 HB 0.03 -0.15 0.08 -0.04 4.32 4.24 2b0tA1 THR 204 HG23 0.01 0.03 -0.13 -0.04 1.22 1.09 2b0tA1 GLU 205 H -0.00 0.13 0.28 -0.55 8.60 8.46 2b0tA1 GLU 205 HA 0.01 0.30 0.92 -0.75 4.29 4.77 2b0tA1 GLU 205 HB2 -0.03 -0.06 -0.05 -0.04 2.09 1.91 2b0tA1 GLU 205 HB3 -0.02 0.09 0.09 -0.04 1.99 2.10 2b0tA1 GLU 205 HG2 -0.01 -0.02 0.14 -0.04 2.34 2.41 2b0tA1 GLU 205 HG3 -0.02 -0.03 -0.07 -0.04 2.34 2.17 2b0tA1 THR 206 H 0.04 0.83 0.46 -0.55 8.28 9.07 2b0tA1 THR 206 HA -0.03 0.17 0.94 -0.75 4.39 4.72 2b0tA1 THR 206 HB -0.04 -0.08 0.07 -0.04 4.32 4.22 2b0tA1 THR 206 HG23 -0.08 0.03 -0.08 -0.04 1.22 1.05 2b0tA1 ILE 207 H -0.06 0.19 0.12 -0.55 8.25 7.96 2b0tA1 ILE 207 HA -0.11 0.14 0.81 -0.75 4.18 4.27 2b0tA1 ILE 207 HB -0.05 -0.01 0.12 -0.04 1.89 1.91 2b0tA1 ILE 207 HG12 -0.05 0.05 -0.09 -0.04 1.49 1.35 2b0tA1 ILE 207 HG13 -0.04 -0.04 -0.10 -0.04 1.21 0.98 2b0tA1 ILE 207 HG23 -0.06 0.03 -0.38 -0.04 0.93 0.48 2b0tA1 ILE 207 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.78 2b0tA1 LEU 208 H -0.25 0.54 0.32 -0.55 8.37 8.44 2b0tA1 LEU 208 HA -0.38 0.10 0.60 -0.75 4.35 3.92 2b0tA1 LEU 208 HB2 -0.73 -0.00 0.01 -0.04 1.64 0.87 2b0tA1 LEU 208 HB3 -1.80 -0.02 -0.08 -0.04 1.64 -0.30 2b0tA1 LEU 208 HG -0.32 0.07 -0.20 -0.04 1.64 1.15 2b0tA1 LEU 208 HD13 -0.45 -0.02 -0.19 -0.04 0.93 0.22 2b0tA1 LEU 208 HD23 -0.28 -0.01 -0.22 -0.04 0.89 0.35 2b0tA1 LYS 209 H -0.21 0.40 0.21 -0.55 8.42 8.28 2b0tA1 LYS 209 HA 0.04 0.18 0.83 -0.75 4.32 4.61 2b0tA1 LYS 209 HB2 0.22 0.04 -0.11 -0.04 1.87 1.98 2b0tA1 LYS 209 HB3 0.06 -0.16 0.09 -0.04 1.79 1.74 2b0tA1 LYS 209 HG2 0.18 -0.03 -0.12 -0.04 1.46 1.45 2b0tA1 LYS 209 HG3 0.10 -0.02 -0.31 -0.04 1.46 1.18 2b0tA1 LYS 209 HD2 0.14 -0.08 0.11 -0.04 1.69 1.82 2b0tA1 LYS 209 HD3 0.34 0.15 0.08 -0.04 1.68 2.21 2b0tA1 LYS 209 HE2 0.12 -0.01 0.07 -0.04 2.99 3.13 2b0tA1 LYS 209 HE3 0.14 -0.02 -0.04 -0.04 2.99 3.03 2b0tA1 ASP 210 H 0.02 0.17 0.06 -0.55 8.40 8.10 2b0tA1 ASP 210 HA -0.01 0.09 0.53 -0.75 4.63 4.48 2b0tA1 ASP 210 HB2 -0.00 0.02 0.06 -0.04 2.71 2.74 2b0tA1 ASP 210 HB3 0.01 -0.05 0.17 -0.04 2.70 2.80 2b0tA1 SER 211 H 0.03 0.11 0.09 -0.55 8.46 8.14 2b0tA1 SER 211 HA 0.02 0.40 1.00 -0.75 4.49 5.16 2b0tA1 SER 211 HB2 0.02 0.04 -0.08 -0.04 3.95 3.88 2b0tA1 SER 211 HB3 0.02 -0.04 0.10 -0.04 3.93 3.97 2b0tA1 LEU 212 H 0.03 0.55 0.01 -0.55 8.37 8.42 2b0tA1 LEU 212 HA 0.04 0.15 0.81 -0.75 4.35 4.61 2b0tA1 LEU 212 HB2 0.07 -0.00 -0.30 -0.04 1.64 1.36 2b0tA1 LEU 212 HB3 0.06 -0.11 -0.02 -0.04 1.64 1.52 2b0tA1 LEU 212 HG 0.07 0.05 -0.08 -0.04 1.64 1.64 2b0tA1 LEU 212 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.79 2b0tA1 LEU 212 HD23 0.04 -0.02 -0.26 -0.04 0.89 0.62 2b0tA1 LYS 213 H 0.03 0.17 0.04 -0.55 8.42 8.11 2b0tA1 LYS 213 HA 0.02 0.08 0.66 -0.75 4.32 4.33 2b0tA1 LYS 213 HB2 0.02 -0.00 0.10 -0.04 1.87 1.94 2b0tA1 LYS 213 HB3 0.02 0.02 0.00 -0.04 1.79 1.79 2b0tA1 LYS 213 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 2b0tA1 LYS 213 HG3 0.01 0.04 0.00 -0.04 1.46 1.47 2b0tA1 LYS 213 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2b0tA1 LYS 213 HD3 0.02 -0.05 -0.10 -0.04 1.68 1.50 2b0tA1 LYS 213 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2b0tA1 LYS 213 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 2b0tA1 LEU 214 H 0.02 0.78 0.51 -0.55 8.37 9.13 2b0tA1 LEU 214 HA 0.02 0.14 0.97 -0.75 4.35 4.73 2b0tA1 LEU 214 HB2 0.03 -0.00 0.14 -0.04 1.64 1.76 2b0tA1 LEU 214 HB3 0.03 0.02 0.02 -0.04 1.64 1.66 2b0tA1 LEU 214 HG 0.04 0.10 -0.29 -0.04 1.64 1.45 2b0tA1 LEU 214 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 2b0tA1 LEU 214 HD23 0.03 0.04 -0.15 -0.04 0.89 0.77 2b0tA1 LEU 215 H 0.02 0.12 0.13 -0.55 8.37 8.09 2b0tA1 LEU 215 HA 0.02 0.13 0.74 -0.75 4.35 4.49 2b0tA1 LEU 215 HB2 0.02 -0.06 0.00 -0.04 1.64 1.56 2b0tA1 LEU 215 HB3 0.01 0.04 0.12 -0.04 1.64 1.77 2b0tA1 LEU 215 HG 0.01 -0.00 -0.03 -0.04 1.64 1.58 2b0tA1 LEU 215 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 2b0tA1 LEU 215 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 2b0tA1 GLU 216 H 0.02 0.14 0.09 -0.55 8.60 8.31 2b0tA1 GLU 216 HA 0.02 0.03 0.11 -0.75 4.29 3.69 2b0tA1 GLU 216 HB2 0.02 -0.12 0.01 -0.04 2.09 1.95 2b0tA1 GLU 216 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 2b0tA1 GLU 216 HG2 0.03 0.06 -0.36 -0.04 2.34 2.03 2b0tA1 GLU 216 HG3 0.02 -0.03 -0.60 -0.04 2.34 1.69 2b0tA1 GLY 217 H 0.03 0.60 0.09 -0.55 8.43 8.60 2b0tA1 GLY 217 HA2 0.04 0.12 0.34 -0.51 4.01 4.00 2b0tA1 GLY 217 HA3 0.05 0.05 0.54 -0.51 4.01 4.14 2b0tA1 GLU 218 H 0.03 0.34 -0.46 -0.55 8.60 7.96 2b0tA1 GLU 218 HA 0.03 0.02 0.56 -0.75 4.29 4.14 2b0tA1 GLU 218 HB2 0.02 -0.11 0.03 -0.04 2.09 1.99 2b0tA1 GLU 218 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 2b0tA1 GLU 218 HG2 0.02 0.04 -0.26 -0.04 2.34 2.10 2b0tA1 GLU 218 HG3 0.01 0.08 -0.20 -0.04 2.34 2.19 2b0tA1 VAL 219 H 0.03 0.64 0.38 -0.55 8.24 8.74 2b0tA1 VAL 219 HA 0.03 0.28 0.94 -0.75 4.13 4.62 2b0tA1 VAL 219 HB 0.05 -0.11 0.19 -0.04 2.12 2.21 2b0tA1 VAL 219 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 2b0tA1 VAL 219 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.89 2b0tA1 LEU 220 H 0.04 0.66 0.38 -0.55 8.37 8.90 2b0tA1 LEU 220 HA 0.02 0.32 1.14 -0.75 4.35 5.08 2b0tA1 LEU 220 HB2 0.04 -0.01 -0.11 -0.04 1.64 1.52 2b0tA1 LEU 220 HB3 0.05 -0.05 0.08 -0.04 1.64 1.69 2b0tA1 LEU 220 HG 0.06 0.04 -0.24 -0.04 1.64 1.46 2b0tA1 LEU 220 HD13 0.04 0.05 -0.06 -0.04 0.93 0.93 2b0tA1 LEU 220 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 2b0tA1 ASP 221 H -0.04 0.66 0.39 -0.55 8.40 8.87 2b0tA1 ASP 221 HA 0.02 0.34 1.28 -0.75 4.63 5.52 2b0tA1 ASP 221 HB2 -0.18 -0.12 0.00 -0.04 2.71 2.36 2b0tA1 ASP 221 HB3 -0.08 0.00 0.03 -0.04 2.70 2.62 2b0tA1 GLY 222 H 0.00 0.75 0.47 -0.55 8.43 9.10 2b0tA1 GLY 222 HA2 -0.49 0.29 1.05 -0.51 4.01 4.35 2b0tA1 GLY 222 HA3 0.07 -0.01 0.35 -0.51 4.01 3.92 2b0tA1 THR 223 H -1.03 0.63 0.39 -0.55 8.28 7.72 2b0tA1 THR 223 HA -0.49 0.34 0.55 -0.75 4.39 4.03 2b0tA1 THR 223 HB -0.19 -0.03 -0.21 -0.04 4.32 3.84 2b0tA1 THR 223 HG23 -0.30 -0.02 -0.19 -0.04 1.22 0.67 2b0tA1 VAL 224 H -0.03 0.27 0.10 -0.55 8.24 8.04 2b0tA1 VAL 224 HA 0.09 0.40 0.94 -0.75 4.13 4.80 2b0tA1 VAL 224 HB 0.19 0.05 -0.18 -0.04 2.12 2.13 2b0tA1 VAL 224 HG13 0.13 0.03 -0.08 -0.04 0.97 1.01 2b0tA1 VAL 224 HG23 0.17 -0.02 -0.27 -0.04 0.95 0.79 2b0tA1 LEU 225 H 0.08 0.62 0.33 -0.55 8.37 8.85 2b0tA1 LEU 225 HA -0.29 0.11 0.88 -0.75 4.35 4.30 2b0tA1 LEU 225 HB2 -1.11 -0.01 0.09 -0.04 1.64 0.57 2b0tA1 LEU 225 HB3 -0.30 0.00 0.15 -0.04 1.64 1.45 2b0tA1 LEU 225 HG -0.96 -0.24 0.07 -0.04 1.64 0.47 2b0tA1 LEU 225 HD13 -0.42 0.01 -0.03 -0.04 0.93 0.45 2b0tA1 LEU 225 HD23 -0.28 0.04 -0.05 -0.04 0.89 0.56 2b0tA1 SER 226 H -0.11 0.70 0.30 -0.55 8.46 8.80 2b0tA1 SER 226 HA -0.00 0.08 0.64 -0.75 4.49 4.45 2b0tA1 SER 226 HB2 -0.00 0.12 0.17 -0.04 3.95 4.19 2b0tA1 SER 226 HB3 -0.05 0.10 0.31 -0.04 3.93 4.25 2b0tA1 ALA 227 H -0.00 0.27 0.19 -0.55 8.40 8.31 2b0tA1 ALA 227 HA -0.18 0.06 0.37 -0.75 4.34 3.83 2b0tA1 ALA 227 HB3 0.09 0.11 -0.05 -0.04 1.41 1.52 2b0tA1 LYS 228 H 0.02 0.09 -0.17 -0.55 8.42 7.80 2b0tA1 LYS 228 HA 0.04 0.14 0.41 -0.75 4.32 4.16 2b0tA1 LYS 228 HB2 0.02 -0.08 0.07 -0.04 1.87 1.84 2b0tA1 LYS 228 HB3 0.03 0.07 -0.06 -0.04 1.79 1.79 2b0tA1 LYS 228 HG2 0.04 0.07 0.00 -0.04 1.46 1.53 2b0tA1 LYS 228 HG3 0.04 -0.02 0.00 -0.04 1.46 1.45 2b0tA1 LYS 228 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2b0tA1 LYS 228 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 2b0tA1 LYS 228 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2b0tA1 LYS 228 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 2b0tA1 ALA 229 H -0.01 0.05 -0.16 -0.55 8.40 7.74 2b0tA1 ALA 229 HA 0.02 0.10 0.44 -0.75 4.34 4.15 2b0tA1 ALA 229 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 2b0tA1 LEU 230 H -0.04 0.53 -0.30 -0.55 8.37 8.01 2b0tA1 LEU 230 HA 0.01 -0.01 0.42 -0.75 4.35 4.02 2b0tA1 LEU 230 HB2 -0.16 -0.06 0.00 -0.04 1.64 1.38 2b0tA1 LEU 230 HB3 -0.16 0.13 0.17 -0.04 1.64 1.74 2b0tA1 LEU 230 HG -0.01 0.06 -0.33 -0.04 1.64 1.32 2b0tA1 LEU 230 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.87 2b0tA1 LEU 230 HD23 -0.48 -0.00 -0.03 -0.04 0.89 0.33 2b0tA1 ASP 231 H 0.04 0.65 0.01 -0.55 8.40 8.56 2b0tA1 ASP 231 HA 0.10 0.03 0.40 -0.75 4.63 4.41 2b0tA1 ASP 231 HB2 0.07 0.06 0.15 -0.04 2.71 2.95 2b0tA1 ASP 231 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 2b0tA1 ALA 232 H 0.06 0.47 -0.22 -0.55 8.40 8.16 2b0tA1 ALA 232 HA 0.03 0.04 0.38 -0.75 4.34 4.04 2b0tA1 ALA 232 HB3 0.05 0.02 0.09 -0.04 1.41 1.52 2b0tA1 PHE 233 H 0.20 0.45 -0.27 -0.55 8.34 8.17 2b0tA1 PHE 233 HA 0.01 0.01 0.41 -0.75 4.62 4.29 2b0tA1 PHE 233 HB2 -0.01 -0.06 0.13 -0.04 3.15 3.17 2b0tA1 PHE 233 HB3 -0.01 0.16 0.26 -0.04 3.06 3.43 2b0tA1 PHE 233 HD2 0.00 0.03 -0.07 -0.04 7.28 7.21 2b0tA1 PHE 233 HE2 0.02 0.03 -0.25 -0.04 7.38 7.13 2b0tA1 PHE 233 HZ 0.02 0.17 -0.64 -0.04 7.32 6.84 2b0tA1 LEU 234 H 0.15 0.67 -0.04 -0.55 8.37 8.61 2b0tA1 LEU 234 HA -0.23 -0.03 0.36 -0.75 4.35 3.70 2b0tA1 LEU 234 HB2 0.07 0.09 0.13 -0.04 1.64 1.89 2b0tA1 LEU 234 HB3 0.06 -0.00 -0.02 -0.04 1.64 1.63 2b0tA1 LEU 234 HG 0.28 0.14 -0.00 -0.04 1.64 2.02 2b0tA1 LEU 234 HD13 0.13 -0.01 -0.33 -0.04 0.93 0.68 2b0tA1 LEU 234 HD23 0.16 -0.03 -0.06 -0.04 0.89 0.93 2b0tA1 LEU 235 H -0.02 0.67 -0.10 -0.55 8.37 8.37 2b0tA1 LEU 235 HA -0.08 0.06 0.43 -0.75 4.35 4.01 2b0tA1 LEU 235 HB2 -0.02 0.10 0.15 -0.04 1.64 1.82 2b0tA1 LEU 235 HB3 -0.05 -0.03 0.04 -0.04 1.64 1.56 2b0tA1 LEU 235 HG -0.01 0.06 0.09 -0.04 1.64 1.74 2b0tA1 LEU 235 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 2b0tA1 LEU 235 HD23 -0.05 0.00 0.08 -0.04 0.89 0.87 2b0tA1 GLU 236 H -0.08 0.44 -0.25 -0.55 8.60 8.17 2b0tA1 GLU 236 HA -0.05 0.02 0.43 -0.75 4.29 3.93 2b0tA1 GLU 236 HB2 -0.03 0.12 0.17 -0.04 2.09 2.30 2b0tA1 GLU 236 HB3 -0.12 0.14 0.16 -0.04 1.99 2.13 2b0tA1 GLU 236 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.18 2b0tA1 GLU 236 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 2b0tA1 GLN 237 H -0.23 0.47 -0.14 -0.55 8.47 8.02 2b0tA1 GLN 237 HA -0.07 0.03 0.46 -0.75 4.36 4.03 2b0tA1 GLN 237 HB2 -0.07 0.10 0.08 -0.04 2.15 2.21 2b0tA1 GLN 237 HB3 -0.06 -0.04 0.01 -0.04 2.02 1.90 2b0tA1 GLN 237 HG2 -1.10 0.30 -0.05 -0.04 2.40 1.50 2b0tA1 GLN 237 HG3 -0.74 -0.10 -0.11 -0.04 2.39 1.40 2b0tA1 GLN 237 HE21 -0.06 -0.01 -0.08 -0.04 6.97 6.78 2b0tA1 GLN 237 HE22 -0.48 0.13 0.01 -0.04 7.69 7.30 2b0tA1 VAL 238 H -0.05 0.47 -0.18 -0.55 8.24 7.93 2b0tA1 VAL 238 HA -0.18 0.01 0.47 -0.75 4.13 3.68 2b0tA1 VAL 238 HB -0.19 0.15 0.19 -0.04 2.12 2.23 2b0tA1 VAL 238 HG13 -0.44 0.01 0.02 -0.04 0.97 0.52 2b0tA1 VAL 238 HG23 -0.41 0.08 -0.07 -0.04 0.95 0.51 2b0tA1 ALA 239 H -0.07 0.44 -0.17 -0.55 8.40 8.05 2b0tA1 ALA 239 HA -0.07 0.06 0.46 -0.75 4.34 4.04 2b0tA1 ALA 239 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 2b0tA1 ARG 240 H -0.02 0.40 -0.17 -0.55 8.46 8.13 2b0tA1 ARG 240 HA -0.00 0.04 0.47 -0.75 4.34 4.09 2b0tA1 ARG 240 HB2 -0.01 0.03 0.10 -0.04 1.90 1.99 2b0tA1 ARG 240 HB3 0.01 0.03 0.14 -0.04 1.80 1.95 2b0tA1 ARG 240 HG2 0.02 0.01 -0.23 -0.04 1.67 1.43 2b0tA1 ARG 240 HG3 0.01 -0.02 0.01 -0.04 1.67 1.64 2b0tA1 ARG 240 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.11 2b0tA1 ARG 240 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.10 2b0tA1 ALA 241 H 0.07 0.58 -0.11 -0.55 8.40 8.39 2b0tA1 ALA 241 HA 0.06 -0.01 0.35 -0.75 4.34 3.98 2b0tA1 ALA 241 HB3 0.20 0.05 0.06 -0.04 1.41 1.69 2b0tA1 LYS 242 H 0.00 0.40 -0.23 -0.55 8.42 8.04 2b0tA1 LYS 242 HA 0.00 0.00 0.48 -0.75 4.32 4.05 2b0tA1 LYS 242 HB2 -0.06 0.03 0.16 -0.04 1.87 1.95 2b0tA1 LYS 242 HB3 -0.04 0.05 0.17 -0.04 1.79 1.93 2b0tA1 LYS 242 HG2 -0.03 -0.02 -0.18 -0.04 1.46 1.20 2b0tA1 LYS 242 HG3 -0.03 0.02 -0.02 -0.04 1.46 1.39 2b0tA1 LYS 242 HD2 -0.10 -0.02 0.02 -0.04 1.69 1.56 2b0tA1 LYS 242 HD3 -0.06 -0.08 0.00 -0.04 1.68 1.49 2b0tA1 LYS 242 HE2 -0.03 -0.10 -0.01 -0.04 2.99 2.81 2b0tA1 LYS 242 HE3 -0.04 0.18 0.04 -0.04 2.99 3.14 2b0tA1 ALA 243 H -0.01 0.60 -0.06 -0.55 8.40 8.39 2b0tA1 ALA 243 HA -0.01 0.00 0.45 -0.75 4.34 4.04 2b0tA1 ALA 243 HB3 -0.01 -0.02 0.14 -0.04 1.41 1.48 2b0tA1 GLU 244 H 0.01 0.65 -0.11 -0.55 8.60 8.60 2b0tA1 GLU 244 HA 0.01 0.09 0.59 -0.75 4.29 4.23 2b0tA1 GLU 244 HB2 0.02 0.04 0.02 -0.04 2.09 2.12 2b0tA1 GLU 244 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 2b0tA1 GLU 244 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.25 2b0tA1 GLU 244 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 2b0tA1 GLY 245 H 0.01 0.31 -0.38 -0.55 8.43 7.82 2b0tA1 GLY 245 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2b0tA1 GLY 245 HA3 0.00 0.01 0.42 -0.51 4.01 3.93 2b0tA1 ILE 246 H 0.03 0.45 0.07 -0.55 8.25 8.24 2b0tA1 ILE 246 HA -0.00 0.16 0.77 -0.75 4.18 4.36 2b0tA1 ILE 246 HB 0.01 -0.07 -0.41 -0.04 1.89 1.39 2b0tA1 ILE 246 HG12 0.03 0.03 -0.11 -0.04 1.49 1.40 2b0tA1 ILE 246 HG13 0.05 -0.05 -0.25 -0.04 1.21 0.91 2b0tA1 ILE 246 HG23 0.00 0.03 -0.36 -0.04 0.93 0.57 2b0tA1 ILE 246 HD13 0.03 -0.01 -0.26 -0.04 0.88 0.59 2b0tA1 LEU 247 H 0.00 0.63 0.19 -0.55 8.37 8.65 2b0tA1 LEU 247 HA 0.07 0.26 0.42 -0.75 4.35 4.35 2b0tA1 LEU 247 HB2 0.01 -0.03 -0.04 -0.04 1.64 1.53 2b0tA1 LEU 247 HB3 0.04 -0.08 -0.26 -0.04 1.64 1.30 2b0tA1 LEU 247 HG -0.03 0.09 -0.13 -0.04 1.64 1.53 2b0tA1 LEU 247 HD13 -0.03 -0.01 -0.41 -0.04 0.93 0.44 2b0tA1 LEU 247 HD23 0.03 -0.00 -0.39 -0.04 0.89 0.49 2b0tA1 PHE 248 H 0.21 0.80 0.37 -0.55 8.34 9.16 2b0tA1 PHE 248 HA 0.02 0.13 0.78 -0.75 4.62 4.80 2b0tA1 PHE 248 HB2 0.05 0.08 0.07 -0.04 3.15 3.32 2b0tA1 PHE 248 HB3 0.04 -0.02 0.09 -0.04 3.06 3.12 2b0tA1 PHE 248 HD2 -0.05 -0.01 -0.12 -0.04 7.28 7.06 2b0tA1 PHE 248 HE2 -0.09 -0.07 -0.19 -0.04 7.38 6.99 2b0tA1 PHE 248 HZ -0.05 -0.06 -0.07 -0.04 7.32 7.11 2b0tA1 SER 249 H -0.47 0.59 0.34 -0.55 8.46 8.37 2b0tA1 SER 249 HA -0.18 0.06 0.75 -0.75 4.49 4.37 2b0tA1 SER 249 HB2 -0.19 -0.03 -0.04 -0.04 3.95 3.64 2b0tA1 SER 249 HB3 -0.02 0.02 -0.20 -0.04 3.93 3.69 2b0tA1 ALA 250 H -0.28 0.24 0.14 -0.55 8.40 7.95 2b0tA1 ALA 250 HA -0.11 0.25 0.97 -0.75 4.34 4.70 2b0tA1 ALA 250 HB3 -0.12 0.00 -0.02 -0.04 1.41 1.23 2b0tA1 HIS 251 H 0.15 0.80 0.23 -0.55 8.41 9.05 2b0tA1 HIS 251 HA 0.04 0.19 0.95 -0.75 4.63 5.05 2b0tA1 HIS 251 HB2 -0.04 0.02 0.10 -0.04 3.26 3.30 2b0tA1 HIS 251 HB3 -0.08 -0.12 -0.01 -0.04 3.20 2.95 2b0tA1 HIS 251 HD2 -0.07 0.09 -0.33 -0.04 6.97 6.61 2b0tA1 HIS 251 HE1 -0.04 0.09 -0.25 -0.04 7.75 7.51 2b0tA1 LEU 252 H 0.12 0.41 0.20 -0.55 8.37 8.55 2b0tA1 LEU 252 HA 0.17 0.15 0.85 -0.75 4.35 4.76 2b0tA1 LEU 252 HB2 0.21 0.16 0.04 -0.04 1.64 2.01 2b0tA1 LEU 252 HB3 0.18 -0.21 0.12 -0.04 1.64 1.69 2b0tA1 LEU 252 HG 0.17 0.01 -0.37 -0.04 1.64 1.42 2b0tA1 LEU 252 HD13 0.32 0.05 -0.09 -0.04 0.93 1.17 2b0tA1 LEU 252 HD23 0.16 0.00 -0.01 -0.04 0.89 1.00 2b0tA1 LYS 253 H 0.15 0.17 -0.00 -0.55 8.42 8.18 2b0tA1 LYS 253 HA 0.08 0.21 0.82 -0.75 4.32 4.67 2b0tA1 LYS 253 HB2 0.20 0.02 -0.11 -0.04 1.87 1.93 2b0tA1 LYS 253 HB3 0.19 -0.04 0.18 -0.04 1.79 2.07 2b0tA1 LYS 253 HG2 0.12 -0.13 0.08 -0.04 1.46 1.49 2b0tA1 LYS 253 HG3 0.08 0.07 0.08 -0.04 1.46 1.65 2b0tA1 LYS 253 HD2 0.20 -0.05 -0.04 -0.04 1.69 1.75 2b0tA1 LYS 253 HD3 0.34 -0.02 -0.03 -0.04 1.68 1.94 2b0tA1 LYS 253 HE2 0.22 0.08 -0.05 -0.04 2.99 3.19 2b0tA1 LYS 253 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.00 2b0tA1 ALA 254 H 0.03 0.33 -0.18 -0.55 8.40 8.04 2b0tA1 ALA 254 HA 0.04 0.04 0.11 -0.75 4.34 3.77 2b0tA1 ALA 254 HB3 -0.09 0.05 -0.23 -0.04 1.41 1.10 2b0tA1 THR 255 H -0.01 0.00 -0.41 -0.55 8.28 7.32 2b0tA1 THR 255 HA -0.04 0.17 0.42 -0.75 4.39 4.18 2b0tA1 THR 255 HB -0.03 -0.11 0.05 -0.04 4.32 4.20 2b0tA1 THR 255 HG23 -0.05 0.03 -0.12 -0.04 1.22 1.03 2b0tA1 MET 256 H -0.01 -0.00 -0.08 -0.55 8.47 7.84 2b0tA1 MET 256 HA -0.10 0.16 0.46 -0.75 4.52 4.29 2b0tA1 MET 256 HB2 0.05 -0.10 0.11 -0.04 2.15 2.18 2b0tA1 MET 256 HB3 -0.10 0.02 -0.01 -0.04 2.03 1.90 2b0tA1 MET 256 HG2 -0.13 0.07 0.00 -0.04 2.63 2.53 2b0tA1 MET 256 HG3 -0.07 -0.05 0.03 -0.04 2.56 2.44 2b0tA1 MET 256 HE3 -0.59 0.01 0.01 -0.04 2.10 1.49 2b0tA1 MET 257 H 0.11 0.36 -0.08 -0.55 8.47 8.31 2b0tA1 MET 257 HA 0.31 0.12 0.56 -0.75 4.52 4.75 2b0tA1 MET 257 HB2 0.14 0.01 0.14 -0.04 2.15 2.41 2b0tA1 MET 257 HB3 0.15 -0.13 0.15 -0.04 2.03 2.16 2b0tA1 MET 257 HG2 0.24 0.03 0.05 -0.04 2.63 2.90 2b0tA1 MET 257 HG3 0.19 -0.08 0.02 -0.04 2.56 2.65 2b0tA1 MET 257 HE3 -0.02 0.01 -0.01 -0.04 2.10 2.05 2b0tA1 LYS 258 H -0.21 0.60 -0.34 -0.55 8.42 7.93 2b0tA1 LYS 258 HA -0.03 0.25 0.25 -0.75 4.32 4.04 2b0tA1 LYS 258 HB2 -0.08 -0.03 0.13 -0.04 1.87 1.86 2b0tA1 LYS 258 HB3 -0.14 0.23 0.14 -0.04 1.79 1.99 2b0tA1 LYS 258 HG2 -0.51 0.00 0.12 -0.04 1.46 1.03 2b0tA1 LYS 258 HG3 -0.14 -0.03 -0.12 -0.04 1.46 1.13 2b0tA1 LYS 258 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.55 2b0tA1 LYS 258 HD3 -0.20 0.05 0.07 -0.04 1.68 1.57 2b0tA1 LYS 258 HE2 -0.36 -0.02 0.04 -0.04 2.99 2.61 2b0tA1 LYS 258 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 2b0tA1 VAL 259 H 0.07 -0.11 -0.49 -0.55 8.24 7.16 2b0tA1 VAL 259 HA 0.04 0.31 1.05 -0.75 4.13 4.77 2b0tA1 VAL 259 HB 0.06 -0.15 0.12 -0.04 2.12 2.11 2b0tA1 VAL 259 HG13 0.02 0.04 -0.17 -0.04 0.97 0.82 2b0tA1 VAL 259 HG23 0.01 0.07 0.00 -0.04 0.95 0.99 2b0tA1 SER 260 H 0.09 0.02 0.04 -0.55 8.46 8.06 2b0tA1 SER 260 HA 0.13 0.14 0.40 -0.75 4.49 4.40 2b0tA1 SER 260 HB2 0.27 -0.04 -0.02 -0.04 3.95 4.12 2b0tA1 SER 260 HB3 0.09 0.06 0.05 -0.04 3.93 4.08 2b0tA1 ASP 261 H 0.13 0.32 0.00 -0.55 8.40 8.30 2b0tA1 ASP 261 HA 0.17 -0.05 0.40 -0.75 4.63 4.39 2b0tA1 ASP 261 HB2 0.11 0.39 -0.08 -0.04 2.71 3.09 2b0tA1 ASP 261 HB3 0.14 -0.09 -0.17 -0.04 2.70 2.53 2b0tA1 PRO 262 HA 0.09 0.05 0.55 -0.51 4.44 4.62 2b0tA1 PRO 262 HB2 0.06 0.07 0.03 -0.04 2.28 2.40 2b0tA1 PRO 262 HB3 0.02 0.16 0.14 -0.04 2.02 2.30 2b0tA1 PRO 262 HG2 0.02 0.31 0.03 -0.04 2.03 2.35 2b0tA1 PRO 262 HG3 0.00 -0.04 -0.00 -0.04 2.03 1.95 2b0tA1 PRO 262 HD2 0.07 0.24 -0.59 -0.04 3.68 3.37 2b0tA1 PRO 262 HD3 0.06 0.22 -0.09 -0.04 3.65 3.80 2b0tA1 ILE 263 H 0.13 0.37 -0.28 -0.55 8.25 7.92 2b0tA1 ILE 263 HA 0.15 0.05 0.42 -0.75 4.18 4.04 2b0tA1 ILE 263 HB 0.15 0.18 0.19 -0.04 1.89 2.37 2b0tA1 ILE 263 HG12 0.11 -0.04 0.04 -0.04 1.49 1.55 2b0tA1 ILE 263 HG13 0.11 0.17 0.11 -0.04 1.21 1.55 2b0tA1 ILE 263 HG23 0.21 -0.02 -0.11 -0.04 0.93 0.97 2b0tA1 ILE 263 HD13 0.12 -0.02 -0.03 -0.04 0.88 0.90 2b0tA1 ILE 264 H 0.18 0.43 -0.04 -0.55 8.25 8.27 2b0tA1 ILE 264 HA 0.16 0.04 0.42 -0.75 4.18 4.05 2b0tA1 ILE 264 HB 0.16 0.03 0.08 -0.04 1.89 2.12 2b0tA1 ILE 264 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.41 2b0tA1 ILE 264 HG13 0.12 0.26 0.02 -0.04 1.21 1.57 2b0tA1 ILE 264 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.85 2b0tA1 ILE 264 HD13 0.11 -0.05 -0.07 -0.04 0.88 0.82 2b0tA1 PHE 265 H 0.29 0.56 -0.29 -0.55 8.34 8.35 2b0tA1 PHE 265 HA 0.09 -0.04 0.34 -0.75 4.62 4.26 2b0tA1 PHE 265 HB2 0.07 0.06 0.17 -0.04 3.15 3.40 2b0tA1 PHE 265 HB3 0.06 0.21 0.12 -0.04 3.06 3.42 2b0tA1 PHE 265 HD2 0.05 0.06 -0.06 -0.04 7.28 7.29 2b0tA1 PHE 265 HE2 0.02 0.07 -0.02 -0.04 7.38 7.42 2b0tA1 PHE 265 HZ 0.03 0.17 -0.01 -0.04 7.32 7.47 2b0tA1 GLY 266 H 0.22 0.40 -0.43 -0.55 8.43 8.08 2b0tA1 GLY 266 HA2 0.11 0.01 0.05 -0.51 4.01 3.67 2b0tA1 GLY 266 HA3 0.06 0.06 0.15 -0.51 4.01 3.76 2b0tA1 HIS 267 H 0.20 0.38 -0.15 -0.55 8.41 8.30 2b0tA1 HIS 267 HA -0.04 0.02 0.35 -0.75 4.63 4.20 2b0tA1 HIS 267 HB2 0.03 0.14 0.13 -0.04 3.26 3.53 2b0tA1 HIS 267 HB3 0.02 -0.06 -0.05 -0.04 3.20 3.07 2b0tA1 HIS 267 HD2 0.05 0.31 -0.01 -0.04 6.97 7.27 2b0tA1 HIS 267 HE1 0.03 -0.02 0.02 -0.04 7.75 7.73 2b0tA1 VAL 268 H 0.03 0.40 -0.37 -0.55 8.24 7.76 2b0tA1 VAL 268 HA 0.06 0.01 0.37 -0.75 4.13 3.81 2b0tA1 VAL 268 HB -0.36 0.19 0.13 -0.04 2.12 2.05 2b0tA1 VAL 268 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 2b0tA1 VAL 268 HG23 0.00 0.05 -0.03 -0.04 0.95 0.93 2b0tA1 VAL 269 H -0.12 0.55 -0.07 -0.55 8.24 8.05 2b0tA1 VAL 269 HA 0.02 -0.02 0.38 -0.75 4.13 3.75 2b0tA1 VAL 269 HB 0.03 0.17 0.19 -0.04 2.12 2.47 2b0tA1 VAL 269 HG13 0.32 -0.04 -0.17 -0.04 0.97 1.05 2b0tA1 VAL 269 HG23 -0.02 0.04 0.09 -0.04 0.95 1.02 2b0tA1 ARG 270 H -0.17 0.62 -0.09 -0.55 8.46 8.27 2b0tA1 ARG 270 HA -0.57 0.01 0.29 -0.75 4.34 3.31 2b0tA1 ARG 270 HB2 -0.30 0.05 0.02 -0.04 1.90 1.63 2b0tA1 ARG 270 HB3 -0.50 -0.05 -0.05 -0.04 1.80 1.16 2b0tA1 ARG 270 HG2 -1.93 -0.07 -0.05 -0.04 1.67 -0.42 2b0tA1 ARG 270 HG3 -0.46 0.25 0.03 -0.04 1.67 1.45 2b0tA1 ARG 270 HD2 -0.43 -0.05 -0.03 -0.04 3.22 2.66 2b0tA1 ARG 270 HD3 -0.29 -0.01 -0.00 -0.04 3.22 2.88 2b0tA1 ALA 271 H -0.05 0.45 -0.40 -0.55 8.40 7.85 2b0tA1 ALA 271 HA -0.04 -0.02 0.39 -0.75 4.34 3.91 2b0tA1 ALA 271 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2b0tA1 TYR 272 H -0.03 0.54 -0.12 -0.55 8.29 8.13 2b0tA1 TYR 272 HA -0.42 0.04 0.42 -0.75 4.56 3.84 2b0tA1 TYR 272 HB2 -0.47 -0.01 0.10 -0.04 3.06 2.64 2b0tA1 TYR 272 HB3 -0.54 0.05 0.13 -0.04 2.98 2.58 2b0tA1 TYR 272 HD2 -1.80 -0.04 -0.14 -0.04 7.15 5.13 2b0tA1 TYR 272 HE2 -0.37 0.06 -0.14 -0.04 6.85 6.36 2b0tA1 PHE 273 H 0.15 0.59 -0.16 -0.55 8.34 8.37 2b0tA1 PHE 273 HA 0.03 0.14 0.77 -0.75 4.62 4.81 2b0tA1 PHE 273 HB2 0.52 0.08 0.11 -0.04 3.15 3.81 2b0tA1 PHE 273 HB3 0.14 -0.17 0.17 -0.04 3.06 3.16 2b0tA1 PHE 273 HD2 0.30 0.03 0.02 -0.04 7.28 7.59 2b0tA1 PHE 273 HE2 0.21 -0.01 -0.06 -0.04 7.38 7.48 2b0tA1 PHE 273 HZ 0.12 -0.02 -0.06 -0.04 7.32 7.31 2b0tA1 ALA 274 H -0.04 0.45 -0.61 -0.55 8.40 7.65 2b0tA1 ALA 274 HA 0.09 0.16 0.40 -0.75 4.34 4.24 2b0tA1 ALA 274 HB3 -0.03 0.04 0.10 -0.04 1.41 1.48 2b0tA1 ASP 275 H 0.01 0.20 -0.13 -0.55 8.40 7.94 2b0tA1 ASP 275 HA 0.00 0.08 0.38 -0.75 4.63 4.34 2b0tA1 ASP 275 HB2 -0.00 0.02 0.04 -0.04 2.71 2.72 2b0tA1 ASP 275 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.65 2b0tA1 VAL 276 H 0.06 0.19 -0.30 -0.55 8.24 7.64 2b0tA1 VAL 276 HA -0.06 0.06 0.40 -0.75 4.13 3.78 2b0tA1 VAL 276 HB -0.27 0.17 0.08 -0.04 2.12 2.05 2b0tA1 VAL 276 HG13 -1.20 -0.02 -0.11 -0.04 0.97 -0.40 2b0tA1 VAL 276 HG23 -0.39 -0.02 -0.11 -0.04 0.95 0.39 2b0tA1 PHE 277 H 0.32 0.60 -0.11 -0.55 8.34 8.60 2b0tA1 PHE 277 HA 0.05 -0.03 0.44 -0.75 4.62 4.33 2b0tA1 PHE 277 HB2 0.05 0.22 0.09 -0.04 3.15 3.46 2b0tA1 PHE 277 HB3 0.04 -0.07 0.06 -0.04 3.06 3.05 2b0tA1 PHE 277 HD2 0.10 0.18 0.03 -0.04 7.28 7.55 2b0tA1 PHE 277 HE2 0.27 0.02 -0.08 -0.04 7.38 7.54 2b0tA1 PHE 277 HZ 0.21 -0.03 -0.20 -0.04 7.32 7.26 2b0tA1 ALA 278 H 0.07 0.34 -0.45 -0.55 8.40 7.81 2b0tA1 ALA 278 HA 0.03 0.03 0.54 -0.75 4.34 4.19 2b0tA1 ALA 278 HB3 -0.00 0.04 0.09 -0.04 1.41 1.51 2b0tA1 GLN 279 H -0.09 0.24 -0.35 -0.55 8.47 7.73 2b0tA1 GLN 279 HA -0.25 0.17 0.87 -0.75 4.36 4.40 2b0tA1 GLN 279 HB2 -0.24 0.04 0.04 -0.04 2.15 1.95 2b0tA1 GLN 279 HB3 -0.45 0.06 0.15 -0.04 2.02 1.73 2b0tA1 GLN 279 HG2 -1.68 -0.05 -0.12 -0.04 2.40 0.52 2b0tA1 GLN 279 HG3 -0.48 -0.01 0.09 -0.04 2.39 1.94 2b0tA1 GLN 279 HE21 -0.09 -0.01 -0.02 -0.04 6.97 6.82 2b0tA1 GLN 279 HE22 -0.16 0.03 -0.01 -0.04 7.69 7.51 2b0tA1 TYR 280 H -0.06 0.58 0.16 -0.55 8.29 8.42 2b0tA1 TYR 280 HA -0.06 0.20 0.95 -0.75 4.56 4.89 2b0tA1 TYR 280 HB2 -0.23 0.07 0.05 -0.04 3.06 2.91 2b0tA1 TYR 280 HB3 -0.11 -0.11 0.17 -0.04 2.98 2.89 2b0tA1 TYR 280 HD2 -0.15 0.10 0.05 -0.04 7.15 7.11 2b0tA1 TYR 280 HE2 -0.10 -0.00 -0.02 -0.04 6.85 6.69 2b0tA1 GLY 281 H 0.02 0.36 -0.21 -0.55 8.43 8.05 2b0tA1 GLY 281 HA2 0.17 -0.02 0.40 -0.51 4.01 4.05 2b0tA1 GLY 281 HA3 0.13 0.23 0.39 -0.51 4.01 4.25 2b0tA1 GLU 282 H 0.04 0.18 -0.12 -0.55 8.60 8.15 2b0tA1 GLU 282 HA 0.05 0.04 0.30 -0.75 4.29 3.93 2b0tA1 GLU 282 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 2b0tA1 GLU 282 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 2b0tA1 GLU 282 HG2 0.02 0.02 -0.05 -0.04 2.34 2.29 2b0tA1 GLU 282 HG3 0.03 0.01 -0.11 -0.04 2.34 2.22 2b0tA1 GLN 283 H 0.05 0.09 -0.30 -0.55 8.47 7.76 2b0tA1 GLN 283 HA 0.04 0.05 0.41 -0.75 4.36 4.09 2b0tA1 GLN 283 HB2 0.06 -0.02 0.09 -0.04 2.15 2.24 2b0tA1 GLN 283 HB3 0.08 0.08 0.14 -0.04 2.02 2.28 2b0tA1 GLN 283 HG2 0.02 0.03 -0.25 -0.04 2.40 2.16 2b0tA1 GLN 283 HG3 0.03 -0.01 0.01 -0.04 2.39 2.38 2b0tA1 GLN 283 HE21 -0.00 -0.11 -0.02 -0.04 6.97 6.80 2b0tA1 GLN 283 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 2b0tA1 LEU 284 H 0.03 0.66 0.04 -0.55 8.37 8.55 2b0tA1 LEU 284 HA 0.02 -0.01 0.36 -0.75 4.35 3.96 2b0tA1 LEU 284 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 2b0tA1 LEU 284 HB3 0.03 0.16 -0.04 -0.04 1.64 1.75 2b0tA1 LEU 284 HG -0.08 0.05 0.04 -0.04 1.64 1.61 2b0tA1 LEU 284 HD13 -0.58 -0.02 -0.15 -0.04 0.93 0.14 2b0tA1 LEU 284 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 2b0tA1 LEU 285 H 0.12 0.71 -0.05 -0.55 8.37 8.60 2b0tA1 LEU 285 HA 0.12 -0.06 0.21 -0.75 4.35 3.87 2b0tA1 LEU 285 HB2 0.10 0.14 0.02 -0.04 1.64 1.85 2b0tA1 LEU 285 HB3 0.08 -0.02 -0.09 -0.04 1.64 1.57 2b0tA1 LEU 285 HG 0.11 -0.02 -0.06 -0.04 1.64 1.63 2b0tA1 LEU 285 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 2b0tA1 LEU 285 HD23 0.32 0.03 -0.04 -0.04 0.89 1.15 2b0tA1 ALA 286 H 0.06 0.48 -0.25 -0.55 8.40 8.14 2b0tA1 ALA 286 HA 0.04 -0.00 0.42 -0.75 4.34 4.05 2b0tA1 ALA 286 HB3 0.03 0.03 0.13 -0.04 1.41 1.57 2b0tA1 ALA 287 H 0.04 0.41 -0.27 -0.55 8.40 8.03 2b0tA1 ALA 287 HA 0.02 0.08 0.54 -0.75 4.34 4.22 2b0tA1 ALA 287 HB3 0.02 -0.00 0.11 -0.04 1.41 1.49 2b0tA1 GLY 288 H 0.05 0.44 -0.73 -0.55 8.43 7.64 2b0tA1 GLY 288 HA2 0.05 0.03 0.30 -0.51 4.01 3.87 2b0tA1 GLY 288 HA3 0.04 0.07 0.46 -0.51 4.01 4.07 2b0tA1 LEU 289 H 0.06 0.54 -0.32 -0.55 8.37 8.10 2b0tA1 LEU 289 HA 0.06 0.06 0.61 -0.75 4.35 4.33 2b0tA1 LEU 289 HB2 0.05 0.01 0.11 -0.04 1.64 1.77 2b0tA1 LEU 289 HB3 0.04 -0.10 0.07 -0.04 1.64 1.61 2b0tA1 LEU 289 HG 0.02 0.13 -0.21 -0.04 1.64 1.54 2b0tA1 LEU 289 HD13 -0.01 0.03 -0.12 -0.04 0.93 0.79 2b0tA1 LEU 289 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 2b0tA1 ASN 290 H 0.10 0.33 -0.30 -0.55 8.53 8.11 2b0tA1 ASN 290 HA 0.31 0.23 0.62 -0.75 4.76 5.16 2b0tA1 ASN 290 HB2 0.03 -0.00 0.06 -0.04 2.88 2.94 2b0tA1 ASN 290 HB3 0.10 0.06 -0.05 -0.04 2.79 2.86 2b0tA1 ASN 290 HD21 0.05 0.05 -0.01 -0.04 7.03 7.08 2b0tA1 ASN 290 HD22 0.06 0.04 -0.03 -0.04 7.74 7.77 2b0tA1 GLY 291 H 0.13 0.13 -0.19 -0.55 8.43 7.95 2b0tA1 GLY 291 HA2 0.14 0.10 0.15 -0.51 4.01 3.89 2b0tA1 GLY 291 HA3 0.12 0.24 0.57 -0.51 4.01 4.44 2b0tA1 GLU 292 H 0.09 0.12 -0.30 -0.55 8.60 7.97 2b0tA1 GLU 292 HA 0.18 0.21 0.46 -0.75 4.29 4.39 2b0tA1 GLU 292 HB2 0.07 -0.02 0.01 -0.04 2.09 2.12 2b0tA1 GLU 292 HB3 0.08 0.02 -0.05 -0.04 1.99 2.00 2b0tA1 GLU 292 HG2 0.12 0.12 -0.07 -0.04 2.34 2.47 2b0tA1 GLU 292 HG3 0.07 -0.03 -0.01 -0.04 2.34 2.33 2b0tA1 ASN 293 H 0.08 -0.02 -0.43 -0.55 8.53 7.61 2b0tA1 ASN 293 HA -0.01 0.20 0.86 -0.75 4.76 5.06 2b0tA1 ASN 293 HB2 0.03 -0.01 0.03 -0.04 2.88 2.88 2b0tA1 ASN 293 HB3 0.00 -0.01 0.19 -0.04 2.79 2.93 2b0tA1 ASN 293 HD21 0.00 0.03 0.00 -0.04 7.03 7.02 2b0tA1 ASN 293 HD22 -0.01 -0.03 0.06 -0.04 7.74 7.72 2b0tA1 GLY 294 H 0.16 0.42 -0.44 -0.55 8.43 8.03 2b0tA1 GLY 294 HA2 0.35 0.15 0.27 -0.51 4.01 4.28 2b0tA1 GLY 294 HA3 0.07 0.30 0.57 -0.51 4.01 4.44 2b0tA1 LEU 295 H 0.08 0.78 0.39 -0.55 8.37 9.08 2b0tA1 LEU 295 HA -0.12 0.03 0.45 -0.75 4.35 3.96 2b0tA1 LEU 295 HB2 -0.03 0.06 0.02 -0.04 1.64 1.65 2b0tA1 LEU 295 HB3 -0.46 -0.08 -0.07 -0.04 1.64 0.99 2b0tA1 LEU 295 HG -0.47 -0.02 -0.16 -0.04 1.64 0.95 2b0tA1 LEU 295 HD13 -0.65 -0.00 0.02 -0.04 0.93 0.25 2b0tA1 LEU 295 HD23 -0.24 0.01 -0.06 -0.04 0.89 0.55 2b0tA1 ALA 296 H -0.05 0.41 0.07 -0.55 8.40 8.28 2b0tA1 ALA 296 HA -0.01 0.05 0.41 -0.75 4.34 4.03 2b0tA1 ALA 296 HB3 0.09 0.03 0.06 -0.04 1.41 1.54 2b0tA1 ALA 297 H -0.01 0.30 -0.27 -0.55 8.40 7.88 2b0tA1 ALA 297 HA -0.02 0.04 0.35 -0.75 4.34 3.96 2b0tA1 ALA 297 HB3 0.00 0.05 -0.03 -0.04 1.41 1.39 2b0tA1 ILE 298 H -0.07 0.28 -0.43 -0.55 8.25 7.48 2b0tA1 ILE 298 HA -0.05 0.03 0.36 -0.75 4.18 3.76 2b0tA1 ILE 298 HB -0.32 0.16 0.19 -0.04 1.89 1.87 2b0tA1 ILE 298 HG12 0.08 -0.04 -0.18 -0.04 1.49 1.30 2b0tA1 ILE 298 HG13 0.01 0.13 -0.02 -0.04 1.21 1.30 2b0tA1 ILE 298 HG23 -0.30 -0.00 -0.18 -0.04 0.93 0.41 2b0tA1 ILE 298 HD13 0.18 -0.03 -0.17 -0.04 0.88 0.82 2b0tA1 LEU 299 H -0.25 0.68 0.07 -0.55 8.37 8.32 2b0tA1 LEU 299 HA -0.22 -0.02 0.37 -0.75 4.35 3.72 2b0tA1 LEU 299 HB2 -0.12 0.06 0.15 -0.04 1.64 1.70 2b0tA1 LEU 299 HB3 -0.11 -0.01 0.01 -0.04 1.64 1.49 2b0tA1 LEU 299 HG -0.42 0.15 0.08 -0.04 1.64 1.41 2b0tA1 LEU 299 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 2b0tA1 LEU 299 HD23 -0.38 -0.02 0.02 -0.04 0.89 0.47 2b0tA1 SER 300 H -0.07 0.59 -0.20 -0.55 8.46 8.23 2b0tA1 SER 300 HA -0.04 0.02 0.44 -0.75 4.49 4.16 2b0tA1 SER 300 HB2 -0.02 -0.04 0.05 -0.04 3.95 3.89 2b0tA1 SER 300 HB3 -0.02 -0.02 0.08 -0.04 3.93 3.93 2b0tA1 GLY 301 H -0.05 0.41 -0.37 -0.55 8.43 7.87 2b0tA1 GLY 301 HA2 -0.02 0.05 0.46 -0.51 4.01 3.99 2b0tA1 GLY 301 HA3 -0.03 0.07 0.32 -0.51 4.01 3.86 2b0tA1 LEU 302 H -0.06 0.42 -0.37 -0.55 8.37 7.82 2b0tA1 LEU 302 HA -0.05 0.03 0.54 -0.75 4.35 4.12 2b0tA1 LEU 302 HB2 -0.06 0.24 0.14 -0.04 1.64 1.91 2b0tA1 LEU 302 HB3 -0.06 -0.10 0.12 -0.04 1.64 1.56 2b0tA1 LEU 302 HG -0.11 0.26 -0.09 -0.04 1.64 1.66 2b0tA1 LEU 302 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.76 2b0tA1 LEU 302 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.73 2b0tA1 GLU 303 H -0.04 0.37 -0.27 -0.55 8.60 8.12 2b0tA1 GLU 303 HA -0.03 0.01 0.43 -0.75 4.29 3.95 2b0tA1 GLU 303 HB2 -0.02 0.16 0.08 -0.04 2.09 2.27 2b0tA1 GLU 303 HB3 -0.02 -0.03 0.18 -0.04 1.99 2.08 2b0tA1 GLU 303 HG2 -0.02 -0.06 0.01 -0.04 2.34 2.22 2b0tA1 GLU 303 HG3 -0.03 0.10 0.09 -0.04 2.34 2.46 2b0tA1 SER 304 H -0.02 0.07 -1.35 -0.55 8.46 6.61 2b0tA1 SER 304 HA -0.01 0.14 0.76 -0.75 4.49 4.62 2b0tA1 SER 304 HB2 -0.01 -0.02 -0.10 -0.04 3.95 3.78 2b0tA1 SER 304 HB3 -0.01 0.33 0.04 -0.04 3.93 4.24 2b0tA1 LEU 305 H -0.03 0.51 0.11 -0.55 8.37 8.42 2b0tA1 LEU 305 HA -0.01 0.20 0.96 -0.75 4.35 4.74 2b0tA1 LEU 305 HB2 -0.04 0.06 0.16 -0.04 1.64 1.78 2b0tA1 LEU 305 HB3 -0.03 -0.17 0.02 -0.04 1.64 1.42 2b0tA1 LEU 305 HG -0.02 0.14 -0.07 -0.04 1.64 1.64 2b0tA1 LEU 305 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 2b0tA1 LEU 305 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.86 2b0tA1 ASP 306 H -0.01 0.20 0.17 -0.55 8.40 8.21 2b0tA1 ASP 306 HA -0.01 0.13 0.39 -0.75 4.63 4.39 2b0tA1 ASP 306 HB2 -0.00 0.06 0.15 -0.04 2.71 2.88 2b0tA1 ASP 306 HB3 -0.00 -0.05 0.13 -0.04 2.70 2.74 2b0tA1 ASN 307 H -0.02 0.09 -0.22 -0.55 8.53 7.84 2b0tA1 ASN 307 HA -0.02 0.23 0.83 -0.75 4.76 5.04 2b0tA1 ASN 307 HB2 -0.02 -0.05 0.19 -0.04 2.88 2.96 2b0tA1 ASN 307 HB3 0.01 0.07 0.03 -0.04 2.79 2.86 2b0tA1 ASN 307 HD21 0.07 0.03 0.01 -0.04 7.03 7.10 2b0tA1 ASN 307 HD22 0.12 0.04 0.02 -0.04 7.74 7.88 2b0tA1 GLY 308 H -0.04 0.67 -0.44 -0.55 8.43 8.08 2b0tA1 GLY 308 HA2 -0.08 -0.02 0.42 -0.51 4.01 3.82 2b0tA1 GLY 308 HA3 -0.05 0.39 0.35 -0.51 4.01 4.19 2b0tA1 GLU 309 H -0.04 0.21 -0.16 -0.55 8.60 8.07 2b0tA1 GLU 309 HA -0.03 0.10 0.39 -0.75 4.29 3.99 2b0tA1 GLU 309 HB2 -0.02 0.01 0.02 -0.04 2.09 2.06 2b0tA1 GLU 309 HB3 -0.02 0.04 0.02 -0.04 1.99 1.99 2b0tA1 GLU 309 HG2 -0.02 0.00 0.03 -0.04 2.34 2.31 2b0tA1 GLU 309 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 2b0tA1 GLU 310 H -0.06 0.15 -0.43 -0.55 8.60 7.72 2b0tA1 GLU 310 HA -0.03 0.11 0.49 -0.75 4.29 4.11 2b0tA1 GLU 310 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 2b0tA1 GLU 310 HB3 -0.08 0.13 0.19 -0.04 1.99 2.19 2b0tA1 GLU 310 HG2 0.02 -0.01 -0.25 -0.04 2.34 2.06 2b0tA1 GLU 310 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 2b0tA1 ILE 311 H -0.23 0.57 0.08 -0.55 8.25 8.12 2b0tA1 ILE 311 HA -0.62 0.03 0.42 -0.75 4.18 3.25 2b0tA1 ILE 311 HB -0.23 0.10 0.13 -0.04 1.89 1.85 2b0tA1 ILE 311 HG12 -1.93 -0.01 0.04 -0.04 1.49 -0.46 2b0tA1 ILE 311 HG13 -0.57 0.09 0.08 -0.04 1.21 0.77 2b0tA1 ILE 311 HG23 -0.21 -0.01 -0.11 -0.04 0.93 0.56 2b0tA1 ILE 311 HD13 -0.26 -0.01 -0.03 -0.04 0.88 0.54 2b0tA1 LYS 312 H -0.07 0.60 -0.23 -0.55 8.42 8.16 2b0tA1 LYS 312 HA 0.10 -0.01 0.37 -0.75 4.32 4.03 2b0tA1 LYS 312 HB2 -0.03 0.16 0.11 -0.04 1.87 2.07 2b0tA1 LYS 312 HB3 -0.02 0.08 0.04 -0.04 1.79 1.85 2b0tA1 LYS 312 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 2b0tA1 LYS 312 HG3 -0.03 -0.05 0.08 -0.04 1.46 1.41 2b0tA1 LYS 312 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.60 2b0tA1 LYS 312 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 2b0tA1 LYS 312 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2b0tA1 LYS 312 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2b0tA1 ALA 313 H -0.03 0.37 -0.49 -0.55 8.40 7.71 2b0tA1 ALA 313 HA 0.02 0.05 0.55 -0.75 4.34 4.20 2b0tA1 ALA 313 HB3 -0.00 0.06 0.13 -0.04 1.41 1.55 2b0tA1 ALA 314 H -0.07 0.38 -0.17 -0.55 8.40 7.99 2b0tA1 ALA 314 HA -0.02 0.05 0.43 -0.75 4.34 4.05 2b0tA1 ALA 314 HB3 -0.11 0.04 0.11 -0.04 1.41 1.41 2b0tA1 PHE 315 H -0.01 0.43 -0.19 -0.55 8.34 8.02 2b0tA1 PHE 315 HA -0.19 0.02 0.49 -0.75 4.62 4.19 2b0tA1 PHE 315 HB2 -0.20 0.16 0.15 -0.04 3.15 3.22 2b0tA1 PHE 315 HB3 -0.35 -0.01 -0.03 -0.04 3.06 2.63 2b0tA1 PHE 315 HD2 -1.14 0.04 -0.05 -0.04 7.28 6.09 2b0tA1 PHE 315 HE2 -0.25 0.00 -0.09 -0.04 7.38 7.00 2b0tA1 PHE 315 HZ -0.34 0.02 -0.10 -0.04 7.32 6.86 2b0tA1 GLU 316 H 0.11 0.43 -0.13 -0.55 8.60 8.46 2b0tA1 GLU 316 HA 0.14 0.01 0.38 -0.75 4.29 4.06 2b0tA1 GLU 316 HB2 0.06 0.13 0.15 -0.04 2.09 2.38 2b0tA1 GLU 316 HB3 0.07 -0.02 0.07 -0.04 1.99 2.06 2b0tA1 GLU 316 HG2 0.06 -0.07 0.07 -0.04 2.34 2.36 2b0tA1 GLU 316 HG3 0.06 0.47 0.25 -0.04 2.34 3.08 2b0tA1 LYS 317 H 0.07 0.38 -0.43 -0.55 8.42 7.88 2b0tA1 LYS 317 HA 0.06 0.05 0.48 -0.75 4.32 4.17 2b0tA1 LYS 317 HB2 0.03 0.06 0.11 -0.04 1.87 2.03 2b0tA1 LYS 317 HB3 0.03 0.12 0.13 -0.04 1.79 2.03 2b0tA1 LYS 317 HG2 0.03 -0.02 -0.10 -0.04 1.46 1.32 2b0tA1 LYS 317 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 2b0tA1 LYS 317 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 2b0tA1 LYS 317 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2b0tA1 LYS 317 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2b0tA1 LYS 317 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2b0tA1 GLY 318 H 0.16 0.36 -0.21 -0.55 8.43 8.20 2b0tA1 GLY 318 HA2 0.10 -0.01 0.47 -0.51 4.01 4.05 2b0tA1 GLY 318 HA3 0.42 -0.01 0.39 -0.51 4.01 4.30 2b0tA1 LEU 319 H 0.35 0.43 -0.23 -0.55 8.37 8.37 2b0tA1 LEU 319 HA 0.40 0.05 0.43 -0.75 4.35 4.48 2b0tA1 LEU 319 HB2 0.23 0.15 0.10 -0.04 1.64 2.07 2b0tA1 LEU 319 HB3 0.21 -0.04 0.01 -0.04 1.64 1.78 2b0tA1 LEU 319 HG 0.68 0.04 -0.02 -0.04 1.64 2.29 2b0tA1 LEU 319 HD13 0.21 -0.03 -0.05 -0.04 0.93 1.02 2b0tA1 LEU 319 HD23 0.28 -0.02 -0.01 -0.04 0.89 1.10 2b0tA1 GLU 320 H 0.12 0.24 -0.30 -0.55 8.60 8.11 2b0tA1 GLU 320 HA 0.07 0.08 0.61 -0.75 4.29 4.30 2b0tA1 GLU 320 HB2 0.06 0.05 0.13 -0.04 2.09 2.29 2b0tA1 GLU 320 HB3 0.04 -0.04 0.06 -0.04 1.99 2.00 2b0tA1 GLU 320 HG2 0.06 -0.05 0.01 -0.04 2.34 2.32 2b0tA1 GLU 320 HG3 0.09 0.10 0.05 -0.04 2.34 2.54 2b0tA1 ASP 321 H 0.05 0.29 -0.11 -0.55 8.40 8.07 2b0tA1 ASP 321 HA -0.00 0.08 0.67 -0.75 4.63 4.62 2b0tA1 ASP 321 HB2 -0.02 -0.00 0.15 -0.04 2.71 2.80 2b0tA1 ASP 321 HB3 -0.04 -0.08 0.02 -0.04 2.70 2.56 2b0tA1 GLY 322 H -0.06 0.49 0.03 -0.55 8.43 8.33 2b0tA1 GLY 322 HA2 -0.24 -0.01 0.46 -0.51 4.01 3.72 2b0tA1 GLY 322 HA3 -0.49 0.02 0.38 -0.51 4.01 3.41 2b0tA1 PRO 323 HA 0.02 0.10 0.45 -0.51 4.44 4.50 2b0tA1 PRO 323 HB2 0.11 0.12 -0.07 -0.04 2.28 2.40 2b0tA1 PRO 323 HB3 0.01 -0.02 0.00 -0.04 2.02 1.97 2b0tA1 PRO 323 HG2 0.10 -0.06 0.04 -0.04 2.03 2.07 2b0tA1 PRO 323 HG3 -0.12 0.05 0.19 -0.04 2.03 2.10 2b0tA1 PRO 323 HD2 -0.54 0.03 0.24 -0.04 3.68 3.36 2b0tA1 PRO 323 HD3 -0.23 0.15 0.22 -0.04 3.65 3.74 2b0tA1 ASP 324 H 0.06 0.14 0.09 -0.55 8.40 8.15 2b0tA1 ASP 324 HA 0.09 0.10 0.46 -0.75 4.63 4.53 2b0tA1 ASP 324 HB2 0.05 0.02 -0.01 -0.04 2.71 2.73 2b0tA1 ASP 324 HB3 0.06 -0.08 -0.02 -0.04 2.70 2.62 2b0tA1 LEU 325 H 0.07 0.11 0.20 -0.55 8.37 8.22 2b0tA1 LEU 325 HA 0.12 0.22 0.93 -0.75 4.35 4.87 2b0tA1 LEU 325 HB2 0.02 -0.05 0.13 -0.04 1.64 1.70 2b0tA1 LEU 325 HB3 0.01 -0.09 0.10 -0.04 1.64 1.62 2b0tA1 LEU 325 HG -0.18 0.26 -0.03 -0.04 1.64 1.65 2b0tA1 LEU 325 HD13 -0.44 -0.05 0.01 -0.04 0.93 0.41 2b0tA1 LEU 325 HD23 -0.17 -0.01 0.00 -0.04 0.89 0.67 2b0tA1 ALA 326 H 0.06 0.53 0.24 -0.55 8.40 8.69 2b0tA1 ALA 326 HA 0.07 0.16 0.39 -0.75 4.34 4.20 2b0tA1 ALA 326 HB3 0.04 -0.02 0.02 -0.04 1.41 1.40 2b0tA1 MET 327 H 0.13 0.82 0.36 -0.55 8.47 9.24 2b0tA1 MET 327 HA 0.07 0.01 0.85 -0.75 4.52 4.69 2b0tA1 MET 327 HB2 0.13 0.07 -0.13 -0.04 2.15 2.18 2b0tA1 MET 327 HB3 0.05 -0.15 -0.22 -0.04 2.03 1.67 2b0tA1 MET 327 HG2 0.09 0.15 -0.12 -0.04 2.63 2.71 2b0tA1 MET 327 HG3 0.07 -0.04 -0.54 -0.04 2.56 2.01 2b0tA1 MET 327 HE3 0.01 0.01 -0.33 -0.04 2.10 1.76 2b0tA1 VAL 328 H 0.03 0.59 0.26 -0.55 8.24 8.56 2b0tA1 VAL 328 HA 0.03 0.15 0.66 -0.75 4.13 4.22 2b0tA1 VAL 328 HB 0.00 0.03 -0.15 -0.04 2.12 1.97 2b0tA1 VAL 328 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 2b0tA1 VAL 328 HG23 0.04 -0.02 -0.28 -0.04 0.95 0.65 2b0tA1 ASN 329 H -0.03 0.52 0.09 -0.55 8.53 8.56 2b0tA1 ASN 329 HA -0.05 0.18 0.63 -0.75 4.76 4.77 2b0tA1 ASN 329 HB2 -0.05 0.14 -0.19 -0.04 2.88 2.75 2b0tA1 ASN 329 HB3 -0.07 -0.09 0.11 -0.04 2.79 2.71 2b0tA1 ASN 329 HD21 -0.04 0.04 -0.04 -0.04 7.03 6.95 2b0tA1 ASN 329 HD22 -0.04 0.05 -0.03 -0.04 7.74 7.68 2b0tA1 SER 330 H -0.03 0.28 0.01 -0.55 8.46 8.18 2b0tA1 SER 330 HA -0.00 0.06 0.45 -0.75 4.49 4.24 2b0tA1 SER 330 HB2 0.02 0.23 0.07 -0.04 3.95 4.22 2b0tA1 SER 330 HB3 0.03 0.05 0.03 -0.04 3.93 3.99 2b0tA1 ALA 331 H -0.04 0.09 -0.11 -0.55 8.40 7.79 2b0tA1 ALA 331 HA -0.02 0.15 0.37 -0.75 4.34 4.08 2b0tA1 ALA 331 HB3 -0.03 0.02 0.04 -0.04 1.41 1.39 2b0tA1 ARG 332 H -0.05 0.09 -0.58 -0.55 8.46 7.36 2b0tA1 ARG 332 HA -0.04 0.26 0.87 -0.75 4.34 4.68 2b0tA1 ARG 332 HB2 -0.07 -0.05 -0.02 -0.04 1.90 1.72 2b0tA1 ARG 332 HB3 -0.06 0.01 0.10 -0.04 1.80 1.82 2b0tA1 ARG 332 HG2 -0.03 0.11 -0.19 -0.04 1.67 1.52 2b0tA1 ARG 332 HG3 -0.04 -0.09 -0.17 -0.04 1.67 1.33 2b0tA1 ARG 332 HD2 -0.04 -0.04 -0.04 -0.04 3.22 3.06 2b0tA1 ARG 332 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 2b0tA1 GLY 333 H -0.04 0.32 -0.19 -0.55 8.43 7.97 2b0tA1 GLY 333 HA2 -0.03 0.03 0.32 -0.51 4.01 3.83 2b0tA1 GLY 333 HA3 -0.04 0.07 0.40 -0.51 4.01 3.93 2b0tA1 ILE 334 H -0.12 0.63 -0.05 -0.55 8.25 8.17 2b0tA1 ILE 334 HA -0.81 0.12 0.73 -0.75 4.18 3.46 2b0tA1 ILE 334 HB -0.11 -0.12 0.14 -0.04 1.89 1.77 2b0tA1 ILE 334 HG12 -0.26 0.03 -0.09 -0.04 1.49 1.14 2b0tA1 ILE 334 HG13 -0.17 0.07 -0.27 -0.04 1.21 0.80 2b0tA1 ILE 334 HG23 -0.09 0.00 -0.10 -0.04 0.93 0.70 2b0tA1 ILE 334 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.72 2b0tA1 THR 335 H 0.05 0.17 0.19 -0.55 8.28 8.13 2b0tA1 THR 335 HA 0.07 0.19 0.78 -0.75 4.39 4.68 2b0tA1 THR 335 HB 0.09 0.03 0.15 -0.04 4.32 4.55 2b0tA1 THR 335 HG23 0.13 0.08 -0.06 -0.04 1.22 1.33 2b0tA1 ASN 336 H 0.07 0.59 0.23 -0.55 8.53 8.88 2b0tA1 ASN 336 HA 0.08 0.05 0.35 -0.75 4.76 4.49 2b0tA1 ASN 336 HB2 0.02 0.23 0.20 -0.04 2.88 3.29 2b0tA1 ASN 336 HB3 0.03 -0.00 0.13 -0.04 2.79 2.91 2b0tA1 ASN 336 HD21 -0.00 0.25 0.19 -0.04 7.03 7.43 2b0tA1 ASN 336 HD22 0.15 -0.02 0.27 -0.04 7.74 8.10 2b0tA1 LEU 337 H 0.11 0.05 -0.36 -0.55 8.37 7.63 2b0tA1 LEU 337 HA 0.31 0.21 0.55 -0.75 4.35 4.66 2b0tA1 LEU 337 HB2 0.01 0.02 -0.02 -0.04 1.64 1.60 2b0tA1 LEU 337 HB3 0.03 -0.01 0.09 -0.04 1.64 1.71 2b0tA1 LEU 337 HG -0.11 -0.04 -0.03 -0.04 1.64 1.42 2b0tA1 LEU 337 HD13 -0.53 0.03 -0.04 -0.04 0.93 0.36 2b0tA1 LEU 337 HD23 -0.12 0.02 -0.18 -0.04 0.89 0.56 2b0tA1 HIS 338 H 0.31 0.47 -0.26 -0.55 8.41 8.38 2b0tA1 HIS 338 HA 0.08 -0.14 0.59 -0.75 4.63 4.41 2b0tA1 HIS 338 HB2 0.04 0.18 0.15 -0.04 3.26 3.59 2b0tA1 HIS 338 HB3 0.02 0.04 -0.01 -0.04 3.20 3.20 2b0tA1 HIS 338 HD2 -0.01 -0.00 0.00 -0.04 6.97 6.92 2b0tA1 HIS 338 HE1 0.05 0.13 0.09 -0.04 7.75 7.97 2b0tA1 VAL 339 H 0.13 0.28 -0.06 -0.55 8.24 8.04 2b0tA1 VAL 339 HA -0.05 0.31 0.85 -0.75 4.13 4.50 2b0tA1 VAL 339 HB -0.02 -0.05 0.05 -0.04 2.12 2.06 2b0tA1 VAL 339 HG13 -0.07 -0.04 -0.09 -0.04 0.97 0.73 2b0tA1 VAL 339 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 2b0tA1 PRO 340 HA -2.08 0.12 0.35 -0.51 4.44 2.31 2b0tA1 PRO 340 HB2 -0.32 -0.01 0.01 -0.04 2.28 1.91 2b0tA1 PRO 340 HB3 -0.64 0.01 0.03 -0.04 2.02 1.38 2b0tA1 PRO 340 HG2 -0.20 0.22 -0.04 -0.04 2.03 1.96 2b0tA1 PRO 340 HG3 -0.56 0.05 -0.18 -0.04 2.03 1.30 2b0tA1 PRO 340 HD2 -0.19 0.10 0.05 -0.04 3.68 3.61 2b0tA1 PRO 340 HD3 -0.16 0.27 -0.28 -0.04 3.65 3.44 2b0tA1 SER 341 H -0.19 0.15 -0.27 -0.55 8.46 7.60 2b0tA1 SER 341 HA -0.09 0.03 0.43 -0.75 4.49 4.11 2b0tA1 SER 341 HB2 -0.05 0.01 0.01 -0.04 3.95 3.88 2b0tA1 SER 341 HB3 -0.08 -0.02 -0.09 -0.04 3.93 3.70 2b0tA1 ASP 342 H -0.08 0.40 -0.42 -0.55 8.40 7.75 2b0tA1 ASP 342 HA -0.02 0.05 0.36 -0.75 4.63 4.26 2b0tA1 ASP 342 HB2 0.02 0.17 0.12 -0.04 2.71 2.97 2b0tA1 ASP 342 HB3 0.01 0.02 -0.07 -0.04 2.70 2.62 2b0tA1 VAL 343 H 0.01 0.25 -0.11 -0.55 8.24 7.84 2b0tA1 VAL 343 HA 0.01 0.18 0.90 -0.75 4.13 4.46 2b0tA1 VAL 343 HB -0.00 0.08 0.24 -0.04 2.12 2.39 2b0tA1 VAL 343 HG13 -0.16 -0.04 -0.14 -0.04 0.97 0.59 2b0tA1 VAL 343 HG23 0.00 0.00 -0.08 -0.04 0.95 0.84 2b0tA1 ILE 344 H 0.02 0.26 0.09 -0.55 8.25 8.07 2b0tA1 ILE 344 HA 0.04 0.32 1.01 -0.75 4.18 4.80 2b0tA1 ILE 344 HB 0.01 0.02 0.16 -0.04 1.89 2.04 2b0tA1 ILE 344 HG12 0.00 -0.12 -0.11 -0.04 1.49 1.22 2b0tA1 ILE 344 HG13 -0.00 0.21 -0.30 -0.04 1.21 1.08 2b0tA1 ILE 344 HG23 0.03 -0.07 -0.02 -0.04 0.93 0.83 2b0tA1 ILE 344 HD13 -0.01 -0.00 -0.00 -0.04 0.88 0.83 2b0tA1 VAL 345 H 0.05 0.70 0.16 -0.55 8.24 8.60 2b0tA1 VAL 345 HA 0.02 0.03 0.23 -0.75 4.13 3.66 2b0tA1 VAL 345 HB 0.07 0.08 -0.34 -0.04 2.12 1.89 2b0tA1 VAL 345 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 2b0tA1 VAL 345 HG23 -0.19 0.01 -0.17 -0.04 0.95 0.55 2b0tA1 ASP 346 H -0.12 0.08 -0.15 -0.55 8.40 7.66 2b0tA1 ASP 346 HA -0.17 0.08 0.38 -0.75 4.63 4.17 2b0tA1 ASP 346 HB2 0.04 0.18 0.10 -0.04 2.71 3.00 2b0tA1 ASP 346 HB3 -0.15 -0.11 -0.02 -0.04 2.70 2.38 2b0tA1 ALA 347 H -0.03 0.29 -0.27 -0.55 8.40 7.84 2b0tA1 ALA 347 HA -0.00 0.19 0.76 -0.75 4.34 4.53 2b0tA1 ALA 347 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 2b0tA1 SER 348 H 0.00 0.49 0.07 -0.55 8.46 8.48 2b0tA1 SER 348 HA 0.05 0.11 0.42 -0.75 4.49 4.32 2b0tA1 SER 348 HB2 0.21 0.03 -0.11 -0.04 3.95 4.04 2b0tA1 SER 348 HB3 0.08 -0.05 -0.01 -0.04 3.93 3.91 2b0tA1 MET 349 H -0.19 0.53 -0.07 -0.55 8.47 8.19 2b0tA1 MET 349 HA -0.27 0.05 0.35 -0.75 4.52 3.89 2b0tA1 MET 349 HB2 -0.82 0.12 0.03 -0.04 2.15 1.43 2b0tA1 MET 349 HB3 -0.83 -0.03 -0.09 -0.04 2.03 1.04 2b0tA1 MET 349 HG2 -0.58 -0.02 0.01 -0.04 2.63 2.00 2b0tA1 MET 349 HG3 -1.27 -0.09 -0.08 -0.04 2.56 1.09 2b0tA1 MET 349 HE3 -0.29 0.00 -0.12 -0.04 2.10 1.65 2b0tA1 PRO 350 HA 0.05 0.06 0.40 -0.51 4.44 4.44 2b0tA1 PRO 350 HB2 0.02 0.09 -0.06 -0.04 2.28 2.28 2b0tA1 PRO 350 HB3 0.01 0.11 -0.01 -0.04 2.02 2.10 2b0tA1 PRO 350 HG2 0.02 0.24 -0.05 -0.04 2.03 2.20 2b0tA1 PRO 350 HG3 0.08 -0.08 -0.03 -0.04 2.03 1.95 2b0tA1 PRO 350 HD2 -0.05 0.11 -0.64 -0.04 3.68 3.06 2b0tA1 PRO 350 HD3 -0.14 -0.01 -0.09 -0.04 3.65 3.37 2b0tA1 ALA 351 H 0.03 0.33 -0.34 -0.55 8.40 7.88 2b0tA1 ALA 351 HA 0.08 0.08 0.36 -0.75 4.34 4.12 2b0tA1 ALA 351 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 2b0tA1 MET 352 H 0.04 0.41 -0.23 -0.55 8.47 8.14 2b0tA1 MET 352 HA 0.02 0.30 0.40 -0.75 4.52 4.49 2b0tA1 MET 352 HB2 0.04 -0.03 -0.03 -0.04 2.15 2.08 2b0tA1 MET 352 HB3 -0.02 0.03 0.05 -0.04 2.03 2.05 2b0tA1 MET 352 HG2 -0.04 0.06 -0.57 -0.04 2.63 2.04 2b0tA1 MET 352 HG3 -0.01 -0.11 -0.31 -0.04 2.56 2.10 2b0tA1 MET 352 HE3 -0.09 -0.04 -0.18 -0.04 2.10 1.75 2b0tA1 ILE 353 H 0.10 0.50 -0.22 -0.55 8.25 8.08 2b0tA1 ILE 353 HA 0.54 -0.01 0.30 -0.75 4.18 4.26 2b0tA1 ILE 353 HB 0.16 0.07 0.09 -0.04 1.89 2.17 2b0tA1 ILE 353 HG12 0.23 -0.02 -0.09 -0.04 1.49 1.57 2b0tA1 ILE 353 HG13 0.13 0.03 -0.03 -0.04 1.21 1.30 2b0tA1 ILE 353 HG23 0.24 0.00 -0.22 -0.04 0.93 0.91 2b0tA1 ILE 353 HD13 0.15 -0.04 -0.14 -0.04 0.88 0.80 2b0tA1 ARG 354 H 0.16 0.60 -0.18 -0.55 8.46 8.49 2b0tA1 ARG 354 HA 0.27 0.04 0.47 -0.75 4.34 4.37 2b0tA1 ARG 354 HB2 0.16 0.00 0.07 -0.04 1.90 2.09 2b0tA1 ARG 354 HB3 0.13 0.07 0.15 -0.04 1.80 2.11 2b0tA1 ARG 354 HG2 0.16 -0.09 -0.05 -0.04 1.67 1.64 2b0tA1 ARG 354 HG3 0.21 0.02 0.13 -0.04 1.67 1.99 2b0tA1 ARG 354 HD2 0.16 0.01 -0.03 -0.04 3.22 3.32 2b0tA1 ARG 354 HD3 0.13 -0.08 0.00 -0.04 3.22 3.23 2b0tA1 THR 355 H 0.07 0.46 -0.36 -0.55 8.28 7.90 2b0tA1 THR 355 HA 0.00 0.06 0.67 -0.75 4.39 4.37 2b0tA1 THR 355 HB -0.03 0.11 0.26 -0.04 4.32 4.62 2b0tA1 THR 355 HG23 0.01 -0.04 0.03 -0.04 1.22 1.18 2b0tA1 SER 356 H -0.18 0.46 -0.47 -0.55 8.46 7.73 2b0tA1 SER 356 HA -1.67 0.13 0.09 -0.75 4.49 2.28 2b0tA1 SER 356 HB2 -0.91 0.03 -0.09 -0.04 3.95 2.94 2b0tA1 SER 356 HB3 -0.91 0.01 0.17 -0.04 3.93 3.16 2b0tA1 GLY 357 H -0.42 0.40 -0.40 -0.55 8.43 7.46 2b0tA1 GLY 357 HA2 -0.11 -0.09 0.01 -0.51 4.01 3.31 2b0tA1 GLY 357 HA3 -0.92 -0.01 0.46 -0.51 4.01 3.03 2b0tA1 HIS 358 H -0.39 0.55 -0.17 -0.55 8.41 7.86 2b0tA1 HIS 358 HA -0.26 0.19 0.90 -0.75 4.63 4.71 2b0tA1 HIS 358 HB2 -0.45 0.16 0.06 -0.04 3.26 2.99 2b0tA1 HIS 358 HB3 -0.52 -0.15 0.07 -0.04 3.20 2.56 2b0tA1 HIS 358 HD2 -0.27 -0.03 -0.53 -0.04 6.97 6.10 2b0tA1 HIS 358 HE1 -0.24 -0.03 -0.06 -0.04 7.75 7.37 2b0tA1 MET 359 H -0.18 0.51 0.27 -0.55 8.47 8.52 2b0tA1 MET 359 HA -0.10 0.15 0.69 -0.75 4.52 4.51 2b0tA1 MET 359 HB2 -0.02 0.05 -0.07 -0.04 2.15 2.06 2b0tA1 MET 359 HB3 0.06 -0.11 0.09 -0.04 2.03 2.03 2b0tA1 MET 359 HG2 0.08 0.09 -0.08 -0.04 2.63 2.68 2b0tA1 MET 359 HG3 0.02 0.03 -0.36 -0.04 2.56 2.22 2b0tA1 MET 359 HE3 0.10 -0.00 -0.08 -0.04 2.10 2.07 2b0tA1 TRP 360 H 0.25 0.13 0.16 -0.55 7.97 7.96 2b0tA1 TRP 360 HA -0.02 0.42 1.09 -0.75 4.62 5.36 2b0tA1 TRP 360 HB2 0.00 -0.01 0.07 -0.04 3.23 3.25 2b0tA1 TRP 360 HB3 -0.01 -0.00 -0.05 -0.04 3.23 3.13 2b0tA1 TRP 360 HD1 0.01 -0.03 -0.01 -0.04 7.22 7.15 2b0tA1 TRP 360 HE1 0.02 0.06 -0.11 -0.04 10.20 10.13 2b0tA1 TRP 360 HE3 -0.01 -0.09 -0.64 -0.04 7.59 6.81 2b0tA1 TRP 360 HZ2 0.02 0.04 -0.08 -0.04 7.44 7.37 2b0tA1 TRP 360 HZ3 -0.01 0.10 -0.11 -0.04 7.13 7.07 2b0tA1 TRP 360 HH2 0.01 0.02 -0.06 -0.04 7.19 7.12 2b0tA1 ASN 361 H 0.10 0.49 0.23 -0.55 8.53 8.81 2b0tA1 ASN 361 HA 0.08 0.28 0.73 -0.75 4.76 5.09 2b0tA1 ASN 361 HB2 0.04 -0.07 0.14 -0.04 2.88 2.95 2b0tA1 ASN 361 HB3 0.01 0.12 -0.01 -0.04 2.79 2.87 2b0tA1 ASN 361 HD21 -0.02 0.02 -0.11 -0.04 7.03 6.88 2b0tA1 ASN 361 HD22 -0.04 0.08 -0.11 -0.04 7.74 7.63 2b0tA1 LYS 362 H 0.06 0.24 0.14 -0.55 8.42 8.30 2b0tA1 LYS 362 HA 0.06 0.02 0.36 -0.75 4.32 4.01 2b0tA1 LYS 362 HB2 0.04 0.04 0.11 -0.04 1.87 2.03 2b0tA1 LYS 362 HB3 0.05 0.02 0.13 -0.04 1.79 1.96 2b0tA1 LYS 362 HG2 0.04 -0.09 0.08 -0.04 1.46 1.45 2b0tA1 LYS 362 HG3 0.04 0.05 -0.19 -0.04 1.46 1.31 2b0tA1 LYS 362 HD2 0.04 0.01 -0.01 -0.04 1.69 1.70 2b0tA1 LYS 362 HD3 0.05 0.02 0.03 -0.04 1.68 1.74 2b0tA1 LYS 362 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2b0tA1 LYS 362 HE3 0.04 0.08 0.00 -0.04 2.99 3.08 2b0tA1 ASP 363 H 0.06 0.03 -0.47 -0.55 8.40 7.46 2b0tA1 ASP 363 HA 0.04 0.23 0.75 -0.75 4.63 4.89 2b0tA1 ASP 363 HB2 0.04 -0.02 -0.02 -0.04 2.71 2.67 2b0tA1 ASP 363 HB3 0.03 0.06 0.11 -0.04 2.70 2.86 2b0tA1 ASP 364 H 0.11 0.39 -0.36 -0.55 8.40 7.99 2b0tA1 ASP 364 HA 0.23 0.02 0.25 -0.75 4.63 4.38 2b0tA1 ASP 364 HB2 0.06 0.17 -0.19 -0.04 2.71 2.70 2b0tA1 ASP 364 HB3 0.04 -0.00 0.18 -0.04 2.70 2.87 2b0tA1 GLN 365 H 0.18 -0.04 -0.19 -0.55 8.47 7.87 2b0tA1 GLN 365 HA 0.20 0.22 0.91 -0.75 4.36 4.93 2b0tA1 GLN 365 HB2 0.01 -0.13 -0.07 -0.04 2.15 1.92 2b0tA1 GLN 365 HB3 -0.04 0.12 0.01 -0.04 2.02 2.07 2b0tA1 GLN 365 HG2 0.05 0.05 -0.06 -0.04 2.40 2.40 2b0tA1 GLN 365 HG3 0.07 0.19 -0.35 -0.04 2.39 2.25 2b0tA1 GLN 365 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 2b0tA1 GLN 365 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2b0tA1 GLU 366 H -0.25 0.14 0.13 -0.55 8.60 8.07 2b0tA1 GLU 366 HA -1.00 0.20 0.53 -0.75 4.29 3.27 2b0tA1 GLU 366 HB2 -0.44 -0.04 0.11 -0.04 2.09 1.67 2b0tA1 GLU 366 HB3 -0.72 0.07 -0.04 -0.04 1.99 1.25 2b0tA1 GLU 366 HG2 -1.38 0.04 -0.08 -0.04 2.34 0.89 2b0tA1 GLU 366 HG3 -0.93 -0.06 -0.01 -0.04 2.34 1.30 2b0tA1 GLN 367 H -0.48 0.47 0.35 -0.55 8.47 8.26 2b0tA1 GLN 367 HA -0.42 0.10 0.69 -0.75 4.36 3.97 2b0tA1 GLN 367 HB2 -0.17 -0.00 -0.30 -0.04 2.15 1.63 2b0tA1 GLN 367 HB3 -0.14 -0.07 -0.05 -0.04 2.02 1.72 2b0tA1 GLN 367 HG2 -0.08 0.13 0.06 -0.04 2.40 2.46 2b0tA1 GLN 367 HG3 -0.12 0.02 0.13 -0.04 2.39 2.37 2b0tA1 GLN 367 HE21 -0.00 -0.07 -0.20 -0.04 6.97 6.66 2b0tA1 GLN 367 HE22 -0.02 0.16 -0.08 -0.04 7.69 7.71 2b0tA1 ASP 368 H -0.14 0.13 0.16 -0.55 8.40 8.00 2b0tA1 ASP 368 HA 0.08 0.23 0.48 -0.75 4.63 4.66 2b0tA1 ASP 368 HB2 -0.02 0.07 0.06 -0.04 2.71 2.78 2b0tA1 ASP 368 HB3 0.01 -0.00 -0.06 -0.04 2.70 2.61 2b0tA1 THR 369 H 0.01 0.24 0.23 -0.55 8.28 8.21 2b0tA1 THR 369 HA 0.01 0.14 0.82 -0.75 4.39 4.61 2b0tA1 THR 369 HB -0.00 0.01 -0.23 -0.04 4.32 4.05 2b0tA1 THR 369 HG23 0.01 0.01 -0.17 -0.04 1.22 1.03 2b0tA1 LEU 370 H 0.01 0.82 0.19 -0.55 8.37 8.83 2b0tA1 LEU 370 HA 0.01 0.22 0.81 -0.75 4.35 4.64 2b0tA1 LEU 370 HB2 0.03 0.05 0.00 -0.04 1.64 1.68 2b0tA1 LEU 370 HB3 -0.00 -0.04 0.23 -0.04 1.64 1.78 2b0tA1 LEU 370 HG -0.03 -0.09 -0.24 -0.04 1.64 1.24 2b0tA1 LEU 370 HD13 0.02 0.05 -0.10 -0.04 0.93 0.86 2b0tA1 LEU 370 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.84 2b0tA1 ALA 371 H 0.00 0.58 0.13 -0.55 8.40 8.57 2b0tA1 ALA 371 HA 0.07 0.08 0.59 -0.75 4.34 4.32 2b0tA1 ALA 371 HB3 -0.16 -0.01 -0.09 -0.04 1.41 1.11 2b0tA1 ILE 372 H -0.09 0.77 0.34 -0.55 8.25 8.72 2b0tA1 ILE 372 HA 0.10 0.18 0.71 -0.75 4.18 4.41 2b0tA1 ILE 372 HB -0.21 0.09 0.36 -0.04 1.89 2.09 2b0tA1 ILE 372 HG12 -0.20 -0.04 -0.01 -0.04 1.49 1.20 2b0tA1 ILE 372 HG13 -0.10 -0.02 -0.04 -0.04 1.21 1.01 2b0tA1 ILE 372 HG23 0.19 -0.04 -0.18 -0.04 0.93 0.87 2b0tA1 ILE 372 HD13 -0.48 -0.01 -0.03 -0.04 0.88 0.31 2b0tA1 ILE 373 H 0.18 0.79 0.22 -0.55 8.25 8.89 2b0tA1 ILE 373 HA 0.14 0.15 0.75 -0.75 4.18 4.46 2b0tA1 ILE 373 HB 0.13 0.02 0.13 -0.04 1.89 2.13 2b0tA1 ILE 373 HG12 0.10 0.11 0.02 -0.04 1.49 1.68 2b0tA1 ILE 373 HG13 0.05 0.06 -0.52 -0.04 1.21 0.76 2b0tA1 ILE 373 HG23 0.19 0.00 -0.00 -0.04 0.93 1.08 2b0tA1 ILE 373 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.80 2b0tA1 PRO 374 HA -0.16 0.08 0.40 -0.51 4.44 4.25 2b0tA1 PRO 374 HB2 -0.00 -0.17 0.14 -0.04 2.28 2.21 2b0tA1 PRO 374 HB3 -0.04 0.05 0.04 -0.04 2.02 2.04 2b0tA1 PRO 374 HG2 0.10 0.04 -0.02 -0.04 2.03 2.11 2b0tA1 PRO 374 HG3 0.19 0.11 -0.01 -0.04 2.03 2.28 2b0tA1 PRO 374 HD2 0.12 0.07 0.10 -0.04 3.68 3.92 2b0tA1 PRO 374 HD3 0.14 0.25 -0.20 -0.04 3.65 3.80 2b0tA1 ASP 375 H 0.00 0.11 0.01 -0.55 8.40 7.97 2b0tA1 ASP 375 HA -0.13 0.04 0.64 -0.75 4.63 4.42 2b0tA1 ASP 375 HB2 -0.06 0.06 0.14 -0.04 2.71 2.82 2b0tA1 ASP 375 HB3 0.10 0.06 0.11 -0.04 2.70 2.93 2b0tA1 SER 376 H -0.04 0.07 0.21 -0.55 8.46 8.15 2b0tA1 SER 376 HA 0.01 0.19 0.63 -0.75 4.49 4.57 2b0tA1 SER 376 HB2 0.04 0.04 0.13 -0.04 3.95 4.11 2b0tA1 SER 376 HB3 0.00 0.30 0.11 -0.04 3.93 4.30 2b0tA1 SER 377 H -0.14 0.00 -0.28 -0.55 8.46 7.50 2b0tA1 SER 377 HA -0.27 0.12 0.37 -0.75 4.49 3.95 2b0tA1 SER 377 HB2 -0.80 -0.02 0.03 -0.04 3.95 3.13 2b0tA1 SER 377 HB3 -1.24 0.05 -0.02 -0.04 3.93 2.69 2b0tA1 TYR 378 H -0.07 0.08 -0.18 -0.55 8.29 7.56 2b0tA1 TYR 378 HA 0.09 0.26 0.94 -0.75 4.56 5.08 2b0tA1 TYR 378 HB2 0.32 0.06 -0.08 -0.04 3.06 3.31 2b0tA1 TYR 378 HB3 0.15 0.06 0.02 -0.04 2.98 3.16 2b0tA1 TYR 378 HD2 0.04 0.11 -0.12 -0.04 7.15 7.13 2b0tA1 TYR 378 HE2 -0.09 0.03 -0.05 -0.04 6.85 6.69 2b0tA1 ALA 379 H 0.15 0.08 -0.10 -0.55 8.40 7.99 2b0tA1 ALA 379 HA 0.32 0.07 0.31 -0.75 4.34 4.29 2b0tA1 ALA 379 HB3 0.13 0.07 0.02 -0.04 1.41 1.58 2b0tA1 GLY 380 H 0.10 0.13 -0.44 -0.55 8.43 7.67 2b0tA1 GLY 380 HA2 0.07 0.12 0.30 -0.51 4.01 3.99 2b0tA1 GLY 380 HA3 0.06 0.04 0.17 -0.51 4.01 3.78 2b0tA1 VAL 381 H 0.09 0.36 -0.34 -0.55 8.24 7.80 2b0tA1 VAL 381 HA 0.05 0.09 0.32 -0.75 4.13 3.84 2b0tA1 VAL 381 HB -0.17 0.04 0.08 -0.04 2.12 2.02 2b0tA1 VAL 381 HG13 0.08 0.02 -0.17 -0.04 0.97 0.86 2b0tA1 VAL 381 HG23 0.28 -0.01 -0.03 -0.04 0.95 1.14 2b0tA1 TYR 382 H -0.05 0.17 -0.15 -0.55 8.29 7.70 2b0tA1 TYR 382 HA 0.03 0.11 0.36 -0.75 4.56 4.31 2b0tA1 TYR 382 HB2 0.04 0.07 0.08 -0.04 3.06 3.20 2b0tA1 TYR 382 HB3 -0.00 0.06 -0.07 -0.04 2.98 2.93 2b0tA1 TYR 382 HD2 0.02 0.03 -0.09 -0.04 7.15 7.07 2b0tA1 TYR 382 HE2 -0.11 -0.01 -0.13 -0.04 6.85 6.55 2b0tA1 GLN 383 H 0.16 0.42 -0.12 -0.55 8.47 8.39 2b0tA1 GLN 383 HA 0.09 0.03 0.37 -0.75 4.36 4.09 2b0tA1 GLN 383 HB2 0.09 -0.01 0.06 -0.04 2.15 2.25 2b0tA1 GLN 383 HB3 0.07 0.02 0.06 -0.04 2.02 2.13 2b0tA1 GLN 383 HG2 0.06 0.01 -0.02 -0.04 2.40 2.40 2b0tA1 GLN 383 HG3 0.04 0.04 -0.15 -0.04 2.39 2.28 2b0tA1 GLN 383 HE21 0.05 0.13 0.06 -0.04 6.97 7.17 2b0tA1 GLN 383 HE22 0.03 0.02 0.00 -0.04 7.69 7.71 2b0tA1 THR 384 H 0.05 0.48 -0.35 -0.55 8.28 7.91 2b0tA1 THR 384 HA 0.00 0.02 0.38 -0.75 4.39 4.03 2b0tA1 THR 384 HB 0.02 0.14 0.11 -0.04 4.32 4.55 2b0tA1 THR 384 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 2b0tA1 VAL 385 H 0.05 0.34 -0.24 -0.55 8.24 7.85 2b0tA1 VAL 385 HA 0.05 0.08 0.43 -0.75 4.13 3.94 2b0tA1 VAL 385 HB 0.08 0.04 0.08 -0.04 2.12 2.29 2b0tA1 VAL 385 HG13 0.16 0.01 -0.11 -0.04 0.97 0.98 2b0tA1 VAL 385 HG23 0.05 0.04 -0.03 -0.04 0.95 0.97 2b0tA1 ILE 386 H 0.01 0.47 -0.12 -0.55 8.25 8.06 2b0tA1 ILE 386 HA -0.32 0.06 0.36 -0.75 4.18 3.53 2b0tA1 ILE 386 HB 0.05 0.02 0.14 -0.04 1.89 2.05 2b0tA1 ILE 386 HG12 0.26 0.03 -0.08 -0.04 1.49 1.65 2b0tA1 ILE 386 HG13 0.10 0.05 -0.05 -0.04 1.21 1.28 2b0tA1 ILE 386 HG23 0.17 0.01 -0.21 -0.04 0.93 0.86 2b0tA1 ILE 386 HD13 0.10 -0.05 -0.22 -0.04 0.88 0.67 2b0tA1 GLU 387 H -0.04 0.54 -0.09 -0.55 8.60 8.46 2b0tA1 GLU 387 HA -0.05 0.08 0.39 -0.75 4.29 3.95 2b0tA1 GLU 387 HB2 -0.03 0.05 0.07 -0.04 2.09 2.14 2b0tA1 GLU 387 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 2b0tA1 GLU 387 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 2b0tA1 GLU 387 HG3 0.01 0.22 0.11 -0.04 2.34 2.64 2b0tA1 ASP 388 H -0.12 0.35 -0.39 -0.55 8.40 7.69 2b0tA1 ASP 388 HA -0.13 0.01 0.40 -0.75 4.63 4.16 2b0tA1 ASP 388 HB2 -0.05 0.01 0.09 -0.04 2.71 2.72 2b0tA1 ASP 388 HB3 -0.12 0.11 0.13 -0.04 2.70 2.79 2b0tA1 CYS 389 H -0.50 0.50 -0.18 -0.55 8.50 7.77 2b0tA1 CYS 389 HA -0.66 0.29 0.40 -0.75 4.58 3.86 2b0tA1 CYS 389 HB2 -1.80 0.05 0.08 -0.04 2.97 1.26 2b0tA1 CYS 389 HB3 -2.42 -0.07 -0.15 -0.04 2.97 0.29 2b0tA1 ARG 390 H -0.40 0.50 -0.19 -0.55 8.46 7.82 2b0tA1 ARG 390 HA 0.13 0.02 0.29 -0.75 4.34 4.03 2b0tA1 ARG 390 HB2 0.09 0.00 0.06 -0.04 1.90 2.02 2b0tA1 ARG 390 HB3 -0.03 0.05 0.09 -0.04 1.80 1.87 2b0tA1 ARG 390 HG2 0.05 -0.01 -0.04 -0.04 1.67 1.63 2b0tA1 ARG 390 HG3 0.14 0.01 0.14 -0.04 1.67 1.92 2b0tA1 ARG 390 HD2 0.09 0.16 -0.11 -0.04 3.22 3.31 2b0tA1 ARG 390 HD3 0.20 -0.11 -0.05 -0.04 3.22 3.21 2b0tA1 LYS 391 H -0.15 0.29 -0.45 -0.55 8.42 7.55 2b0tA1 LYS 391 HA -0.04 0.06 0.63 -0.75 4.32 4.22 2b0tA1 LYS 391 HB2 -0.06 -0.03 0.07 -0.04 1.87 1.81 2b0tA1 LYS 391 HB3 -0.10 0.06 0.16 -0.04 1.79 1.87 2b0tA1 LYS 391 HG2 -0.05 0.04 -0.23 -0.04 1.46 1.18 2b0tA1 LYS 391 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.34 2b0tA1 LYS 391 HD2 -0.04 -0.06 -0.03 -0.04 1.69 1.51 2b0tA1 LYS 391 HD3 -0.06 0.03 -0.05 -0.04 1.68 1.56 2b0tA1 LYS 391 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.89 2b0tA1 LYS 391 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 2b0tA1 ASN 392 H -0.19 0.69 0.10 -0.55 8.53 8.59 2b0tA1 ASN 392 HA -0.08 0.14 0.96 -0.75 4.76 5.02 2b0tA1 ASN 392 HB2 -0.21 0.11 0.04 -0.04 2.88 2.78 2b0tA1 ASN 392 HB3 -0.12 -0.04 0.11 -0.04 2.79 2.69 2b0tA1 ASN 392 HD21 -0.07 -0.10 -0.04 -0.04 7.03 6.78 2b0tA1 ASN 392 HD22 -0.13 0.06 0.01 -0.04 7.74 7.64 2b0tA1 GLY 393 H -0.18 0.41 -0.08 -0.55 8.43 8.04 2b0tA1 GLY 393 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.84 2b0tA1 GLY 393 HA3 -0.06 0.11 0.73 -0.51 4.01 4.28 2b0tA1 ALA 394 H 0.05 -0.03 0.19 -0.55 8.40 8.07 2b0tA1 ALA 394 HA -0.17 -0.00 0.43 -0.75 4.34 3.85 2b0tA1 ALA 394 HB3 0.19 0.04 0.08 -0.04 1.41 1.68 2b0tA1 PHE 395 H 0.14 0.03 0.14 -0.55 8.34 8.09 2b0tA1 PHE 395 HA -0.01 0.13 0.47 -0.75 4.62 4.46 2b0tA1 PHE 395 HB2 0.04 0.01 0.01 -0.04 3.15 3.16 2b0tA1 PHE 395 HB3 0.03 0.02 -0.06 -0.04 3.06 3.02 2b0tA1 PHE 395 HD2 0.01 0.01 -0.03 -0.04 7.28 7.23 2b0tA1 PHE 395 HE2 -0.03 -0.02 -0.06 -0.04 7.38 7.24 2b0tA1 PHE 395 HZ -0.02 -0.08 -0.06 -0.04 7.32 7.12 2b0tA1 ASP 396 H 0.17 0.17 0.09 -0.55 8.40 8.28 2b0tA1 ASP 396 HA 0.04 0.25 0.89 -0.75 4.63 5.05 2b0tA1 ASP 396 HB2 0.03 0.09 0.02 -0.04 2.71 2.81 2b0tA1 ASP 396 HB3 0.04 -0.02 0.22 -0.04 2.70 2.90 2b0tA1 PRO 397 HA 0.07 0.08 0.41 -0.51 4.44 4.49 2b0tA1 PRO 397 HB2 -0.07 0.03 0.02 -0.04 2.28 2.22 2b0tA1 PRO 397 HB3 0.11 0.17 0.08 -0.04 2.02 2.34 2b0tA1 PRO 397 HG2 -0.58 0.08 -0.01 -0.04 2.03 1.48 2b0tA1 PRO 397 HG3 -0.09 0.17 0.01 -0.04 2.03 2.07 2b0tA1 PRO 397 HD2 -0.07 0.08 0.19 -0.04 3.68 3.84 2b0tA1 PRO 397 HD3 -0.00 0.33 0.04 -0.04 3.65 3.98 2b0tA1 THR 398 H -0.01 0.01 -0.33 -0.55 8.28 7.40 2b0tA1 THR 398 HA -0.01 0.16 0.54 -0.75 4.39 4.33 2b0tA1 THR 398 HB -0.04 0.06 0.17 -0.04 4.32 4.47 2b0tA1 THR 398 HG23 -0.06 0.03 0.07 -0.04 1.22 1.22 2b0tA1 THR 399 H 0.02 0.22 -0.13 -0.55 8.28 7.85 2b0tA1 THR 399 HA 0.01 0.23 0.98 -0.75 4.39 4.85 2b0tA1 THR 399 HB 0.01 -0.01 0.08 -0.04 4.32 4.36 2b0tA1 THR 399 HG23 -0.00 -0.03 -0.17 -0.04 1.22 0.98 2b0tA1 MET 400 H 0.05 0.30 0.14 -0.55 8.47 8.41 2b0tA1 MET 400 HA 0.06 0.17 0.52 -0.75 4.52 4.51 2b0tA1 MET 400 HB2 0.08 -0.09 -0.01 -0.04 2.15 2.09 2b0tA1 MET 400 HB3 0.13 -0.14 0.05 -0.04 2.03 2.02 2b0tA1 MET 400 HG2 0.06 0.06 0.03 -0.04 2.63 2.74 2b0tA1 MET 400 HG3 0.04 0.14 -0.16 -0.04 2.56 2.55 2b0tA1 MET 400 HE3 -0.20 -0.03 -0.18 -0.04 2.10 1.65 2b0tA1 GLY 401 H 0.04 0.35 0.31 -0.55 8.43 8.59 2b0tA1 GLY 401 HA2 0.01 0.15 0.31 -0.51 4.01 3.97 2b0tA1 GLY 401 HA3 0.01 0.26 0.08 -0.51 4.01 3.85 2b0tA1 THR 402 H -0.02 0.16 0.02 -0.55 8.28 7.90 2b0tA1 THR 402 HA -0.01 0.20 0.88 -0.75 4.39 4.71 2b0tA1 THR 402 HB 0.00 0.12 -0.21 -0.04 4.32 4.19 2b0tA1 THR 402 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.03 2b0tA1 VAL 403 H -0.08 0.14 0.01 -0.55 8.24 7.76 2b0tA1 VAL 403 HA -0.18 0.40 1.07 -0.75 4.13 4.66 2b0tA1 VAL 403 HB -0.86 -0.11 0.15 -0.04 2.12 1.26 2b0tA1 VAL 403 HG13 -0.70 0.03 -0.01 -0.04 0.97 0.25 2b0tA1 VAL 403 HG23 -0.35 -0.01 -0.19 -0.04 0.95 0.37 2b0tA1 PRO 404 HA -0.06 0.08 0.56 -0.51 4.44 4.51 2b0tA1 PRO 404 HB2 -0.08 -0.02 -0.06 -0.04 2.28 2.08 2b0tA1 PRO 404 HB3 -0.05 0.04 0.12 -0.04 2.02 2.10 2b0tA1 PRO 404 HG2 -0.05 0.07 -0.09 -0.04 2.03 1.92 2b0tA1 PRO 404 HG3 -0.05 -0.01 -0.05 -0.04 2.03 1.89 2b0tA1 PRO 404 HD2 -0.10 0.11 -0.10 -0.04 3.68 3.55 2b0tA1 PRO 404 HD3 -0.08 0.21 -0.34 -0.04 3.65 3.40 2b0tA1 ASN 405 H -0.07 0.67 0.35 -0.55 8.53 8.93 2b0tA1 ASN 405 HA -0.17 0.33 0.97 -0.75 4.76 5.13 2b0tA1 ASN 405 HB2 -0.13 0.07 -0.19 -0.04 2.88 2.58 2b0tA1 ASN 405 HB3 -0.07 -0.04 0.05 -0.04 2.79 2.70 2b0tA1 ASN 405 HD21 -0.25 -0.21 -0.22 -0.04 7.03 6.30 2b0tA1 ASN 405 HD22 -0.36 0.10 -0.03 -0.04 7.74 7.41 2b0tA1 VAL 406 H -0.12 0.68 0.31 -0.55 8.24 8.56 2b0tA1 VAL 406 HA -0.00 0.36 0.98 -0.75 4.13 4.72 2b0tA1 VAL 406 HB -0.19 -0.08 0.17 -0.04 2.12 1.98 2b0tA1 VAL 406 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.75 2b0tA1 VAL 406 HG23 -0.11 0.01 -0.16 -0.04 0.95 0.66 2b0tA1 GLY 407 H 0.05 0.60 0.22 -0.55 8.43 8.76 2b0tA1 GLY 407 HA2 0.13 0.31 1.03 -0.51 4.01 4.97 2b0tA1 GLY 407 HA3 -0.01 -0.04 0.19 -0.51 4.01 3.64 2b0tA1 LEU 408 H -0.32 0.56 0.24 -0.55 8.37 8.31 2b0tA1 LEU 408 HA -0.40 0.08 0.57 -0.75 4.35 3.85 2b0tA1 LEU 408 HB2 -2.27 0.15 0.08 -0.04 1.64 -0.45 2b0tA1 LEU 408 HB3 -0.74 -0.24 0.24 -0.04 1.64 0.86 2b0tA1 LEU 408 HG -0.41 -0.07 -0.16 -0.04 1.64 0.97 2b0tA1 LEU 408 HD13 -0.35 0.00 -0.16 -0.04 0.93 0.38 2b0tA1 LEU 408 HD23 -0.84 -0.01 -0.06 -0.04 0.89 -0.06 2b0tA1 MET 409 H -0.11 0.09 0.28 -0.55 8.47 8.19 2b0tA1 MET 409 HA -0.09 0.08 0.78 -0.75 4.52 4.53 2b0tA1 MET 409 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 2b0tA1 MET 409 HB3 -0.05 -0.02 -0.33 -0.04 2.03 1.59 2b0tA1 MET 409 HG2 -0.03 0.09 -0.00 -0.04 2.63 2.65 2b0tA1 MET 409 HG3 -0.03 -0.01 -0.23 -0.04 2.56 2.25 2b0tA1 MET 409 HE3 -0.01 -0.02 -0.05 -0.04 2.10 1.98 2b0tA1 ALA 410 H -0.07 -0.08 0.07 -0.55 8.40 7.78 2b0tA1 ALA 410 HA -0.03 0.21 0.38 -0.75 4.34 4.15 2b0tA1 ALA 410 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.29 2b0tA1 GLN 411 H -0.02 0.24 0.22 -0.55 8.47 8.37 2b0tA1 GLN 411 HA -0.02 0.10 0.36 -0.75 4.36 4.04 2b0tA1 GLN 411 HB2 -0.02 0.02 0.02 -0.04 2.15 2.12 2b0tA1 GLN 411 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 2b0tA1 GLN 411 HG2 -0.02 0.11 0.02 -0.04 2.40 2.48 2b0tA1 GLN 411 HG3 -0.02 -0.10 -0.21 -0.04 2.39 2.02 2b0tA1 GLN 411 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.85 2b0tA1 GLN 411 HE22 -0.01 -0.03 -0.10 -0.04 7.69 7.50 2b0tA1 LYS 412 H -0.02 0.16 0.03 -0.55 8.42 8.04 2b0tA1 LYS 412 HA 0.01 0.01 0.23 -0.75 4.32 3.82 2b0tA1 LYS 412 HB2 -0.01 0.10 -0.14 -0.04 1.87 1.78 2b0tA1 LYS 412 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.79 2b0tA1 LYS 412 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.34 2b0tA1 LYS 412 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2b0tA1 LYS 412 HD2 0.05 0.17 0.08 -0.04 1.69 1.94 2b0tA1 LYS 412 HD3 0.01 -0.03 0.07 -0.04 1.68 1.69 2b0tA1 LYS 412 HE2 0.04 -0.00 0.08 -0.04 2.99 3.06 2b0tA1 LYS 412 HE3 -0.00 -0.05 0.06 -0.04 2.99 2.95 2b0tA1 ALA 413 H -0.05 0.26 -0.46 -0.55 8.40 7.60 2b0tA1 ALA 413 HA -0.08 0.20 0.38 -0.75 4.34 4.08 2b0tA1 ALA 413 HB3 -0.13 0.03 -0.17 -0.04 1.41 1.10 2b0tA1 GLU 414 H -0.12 0.38 0.12 -0.55 8.60 8.43 2b0tA1 GLU 414 HA -0.22 0.01 0.25 -0.75 4.29 3.57 2b0tA1 GLU 414 HB2 -0.28 0.01 0.03 -0.04 2.09 1.81 2b0tA1 GLU 414 HB3 -0.33 -0.09 0.15 -0.04 1.99 1.68 2b0tA1 GLU 414 HG2 -0.13 0.09 -0.07 -0.04 2.34 2.19 2b0tA1 GLU 414 HG3 -0.16 0.02 -0.24 -0.04 2.34 1.92 2b0tA1 GLU 415 H -0.33 0.03 0.16 -0.55 8.60 7.92 2b0tA1 GLU 415 HA -0.29 0.09 0.34 -0.75 4.29 3.67 2b0tA1 GLU 415 HB2 -0.45 -0.03 0.09 -0.04 2.09 1.66 2b0tA1 GLU 415 HB3 -0.23 0.03 0.03 -0.04 1.99 1.77 2b0tA1 GLU 415 HG2 -0.22 -0.00 -0.00 -0.04 2.34 2.07 2b0tA1 GLU 415 HG3 -0.31 0.04 0.01 -0.04 2.34 2.04 2b0tA1 TYR 416 H -0.27 0.26 -0.31 -0.55 8.29 7.41 2b0tA1 TYR 416 HA -0.10 0.05 0.47 -0.75 4.56 4.23 2b0tA1 TYR 416 HB2 -0.08 0.14 -0.02 -0.04 3.06 3.05 2b0tA1 TYR 416 HB3 -0.01 0.06 0.14 -0.04 2.98 3.12 2b0tA1 TYR 416 HD2 -0.02 0.08 -0.13 -0.04 7.15 7.03 2b0tA1 TYR 416 HE2 -0.02 0.03 -0.12 -0.04 6.85 6.71 2b0tA1 GLY 417 H -0.19 0.24 -0.66 -0.55 8.43 7.27 2b0tA1 GLY 417 HA2 -0.09 0.11 0.82 -0.51 4.01 4.34 2b0tA1 GLY 417 HA3 -0.09 0.32 0.38 -0.51 4.01 4.11 2b0tA1 SER 418 H -0.42 0.37 0.02 -0.55 8.46 7.88 2b0tA1 SER 418 HA -0.19 0.28 0.71 -0.75 4.49 4.53 2b0tA1 SER 418 HB2 -0.28 0.04 0.09 -0.04 3.95 3.76 2b0tA1 SER 418 HB3 -0.28 -0.09 0.04 -0.04 3.93 3.56 2b0tA1 HIS 419 H -0.59 0.18 -0.29 -0.55 8.41 7.16 2b0tA1 HIS 419 HA -0.08 -0.02 0.40 -0.75 4.63 4.18 2b0tA1 HIS 419 HB2 -0.03 0.08 0.03 -0.04 3.26 3.31 2b0tA1 HIS 419 HB3 -0.03 0.03 0.05 -0.04 3.20 3.21 2b0tA1 HIS 419 HD2 -0.02 -0.19 0.04 -0.04 6.97 6.75 2b0tA1 HIS 419 HE1 0.04 0.03 0.03 -0.04 7.75 7.80 2b0tA1 ASP 420 H -0.00 0.20 -0.20 -0.55 8.40 7.85 2b0tA1 ASP 420 HA 0.00 0.17 0.61 -0.75 4.63 4.66 2b0tA1 ASP 420 HB2 0.06 0.03 0.17 -0.04 2.71 2.92 2b0tA1 ASP 420 HB3 0.04 -0.01 0.07 -0.04 2.70 2.76 2b0tA1 LYS 421 H -0.14 0.34 -0.67 -0.55 8.42 7.40 2b0tA1 LYS 421 HA 0.07 0.17 0.70 -0.75 4.32 4.50 2b0tA1 LYS 421 HB2 -0.06 0.18 0.15 -0.04 1.87 2.10 2b0tA1 LYS 421 HB3 0.16 -0.13 0.19 -0.04 1.79 1.97 2b0tA1 LYS 421 HG2 0.16 0.05 -0.15 -0.04 1.46 1.48 2b0tA1 LYS 421 HG3 0.04 -0.08 -0.44 -0.04 1.46 0.93 2b0tA1 LYS 421 HD2 0.07 -0.09 -0.15 -0.04 1.69 1.48 2b0tA1 LYS 421 HD3 0.06 0.00 -0.14 -0.04 1.68 1.56 2b0tA1 LYS 421 HE2 -0.08 0.19 -0.01 -0.04 2.99 3.05 2b0tA1 LYS 421 HE3 -0.04 -0.15 -0.25 -0.04 2.99 2.51 2b0tA1 THR 422 H -0.53 0.32 -0.09 -0.55 8.28 7.43 2b0tA1 THR 422 HA -0.20 0.25 1.11 -0.75 4.39 4.80 2b0tA1 THR 422 HB -0.14 0.07 0.17 -0.04 4.32 4.37 2b0tA1 THR 422 HG23 -0.02 -0.05 -0.16 -0.04 1.22 0.94 2b0tA1 PHE 423 H 0.21 0.65 0.29 -0.55 8.34 8.93 2b0tA1 PHE 423 HA 0.12 0.21 0.94 -0.75 4.62 5.14 2b0tA1 PHE 423 HB2 0.18 -0.08 -0.10 -0.04 3.15 3.10 2b0tA1 PHE 423 HB3 0.09 0.04 -0.06 -0.04 3.06 3.09 2b0tA1 PHE 423 HD2 0.27 -0.00 -0.16 -0.04 7.28 7.35 2b0tA1 PHE 423 HE2 0.21 0.05 -0.17 -0.04 7.38 7.42 2b0tA1 PHE 423 HZ 0.11 0.11 -0.16 -0.04 7.32 7.34 2b0tA1 ARG 424 H 0.22 0.22 0.10 -0.55 8.46 8.45 2b0tA1 ARG 424 HA 0.18 0.17 0.77 -0.75 4.34 4.71 2b0tA1 ARG 424 HB2 0.13 0.00 0.05 -0.04 1.90 2.04 2b0tA1 ARG 424 HB3 0.12 -0.00 0.17 -0.04 1.80 2.05 2b0tA1 ARG 424 HG2 0.09 -0.04 -0.14 -0.04 1.67 1.54 2b0tA1 ARG 424 HG3 0.11 0.11 -0.28 -0.04 1.67 1.58 2b0tA1 ARG 424 HD2 0.09 -0.00 -0.03 -0.04 3.22 3.23 2b0tA1 ARG 424 HD3 0.12 0.01 -0.02 -0.04 3.22 3.28 2b0tA1 ILE 425 H 0.18 0.62 0.21 -0.55 8.25 8.72 2b0tA1 ILE 425 HA 0.07 0.02 0.33 -0.75 4.18 3.84 2b0tA1 ILE 425 HB 0.14 -0.05 0.07 -0.04 1.89 2.02 2b0tA1 ILE 425 HG12 0.26 0.09 -0.10 -0.04 1.49 1.69 2b0tA1 ILE 425 HG13 0.22 -0.08 -0.15 -0.04 1.21 1.16 2b0tA1 ILE 425 HG23 0.15 -0.07 -0.44 -0.04 0.93 0.53 2b0tA1 ILE 425 HD13 0.20 0.01 -0.19 -0.04 0.88 0.85 2b0tA1 GLU 426 H -0.07 0.12 0.18 -0.55 8.60 8.29 2b0tA1 GLU 426 HA 0.03 0.14 0.91 -0.75 4.29 4.62 2b0tA1 GLU 426 HB2 -0.07 -0.01 0.07 -0.04 2.09 2.05 2b0tA1 GLU 426 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 2b0tA1 GLU 426 HG2 0.03 0.01 -0.06 -0.04 2.34 2.28 2b0tA1 GLU 426 HG3 0.01 0.17 0.00 -0.04 2.34 2.48 2b0tA1 ALA 427 H -0.05 0.13 0.03 -0.55 8.40 7.96 2b0tA1 ALA 427 HA 0.04 0.17 0.89 -0.75 4.34 4.69 2b0tA1 ALA 427 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 2b0tA1 ASP 428 H 0.07 0.12 0.16 -0.55 8.40 8.21 2b0tA1 ASP 428 HA 0.09 0.06 0.48 -0.75 4.63 4.51 2b0tA1 ASP 428 HB2 0.05 -0.03 0.14 -0.04 2.71 2.83 2b0tA1 ASP 428 HB3 0.04 0.11 0.15 -0.04 2.70 2.96 2b0tA1 GLY 429 H 0.03 0.56 0.33 -0.55 8.43 8.81 2b0tA1 GLY 429 HA2 -0.04 -0.00 0.25 -0.51 4.01 3.70 2b0tA1 GLY 429 HA3 -0.13 0.20 0.82 -0.51 4.01 4.39 2b0tA1 VAL 430 H -0.37 0.72 0.33 -0.55 8.24 8.37 2b0tA1 VAL 430 HA -0.07 0.04 0.98 -0.75 4.13 4.33 2b0tA1 VAL 430 HB -0.05 0.07 0.00 -0.04 2.12 2.10 2b0tA1 VAL 430 HG13 -0.03 -0.05 -0.19 -0.04 0.97 0.66 2b0tA1 VAL 430 HG23 -0.11 0.01 -0.03 -0.04 0.95 0.77 2b0tA1 VAL 431 H -0.07 0.59 0.34 -0.55 8.24 8.56 2b0tA1 VAL 431 HA -0.31 0.34 1.14 -0.75 4.13 4.56 2b0tA1 VAL 431 HB -0.60 -0.07 0.07 -0.04 2.12 1.48 2b0tA1 VAL 431 HG13 -1.45 0.02 -0.15 -0.04 0.97 -0.65 2b0tA1 VAL 431 HG23 -0.23 -0.02 -0.15 -0.04 0.95 0.51 2b0tA1 GLN 432 H -0.23 0.58 0.37 -0.55 8.47 8.65 2b0tA1 GLN 432 HA 0.03 0.24 1.05 -0.75 4.36 4.92 2b0tA1 GLN 432 HB2 -0.01 0.05 0.02 -0.04 2.15 2.17 2b0tA1 GLN 432 HB3 -0.04 -0.02 -0.15 -0.04 2.02 1.77 2b0tA1 GLN 432 HG2 -0.10 -0.01 -0.02 -0.04 2.40 2.22 2b0tA1 GLN 432 HG3 -0.06 -0.04 -0.10 -0.04 2.39 2.15 2b0tA1 GLN 432 HE21 -0.04 0.04 -0.08 -0.04 6.97 6.85 2b0tA1 GLN 432 HE22 -0.05 -0.04 -0.09 -0.04 7.69 7.47 2b0tA1 VAL 433 H 0.09 0.77 0.35 -0.55 8.24 8.89 2b0tA1 VAL 433 HA 0.03 0.27 0.95 -0.75 4.13 4.63 2b0tA1 VAL 433 HB 0.14 -0.17 0.21 -0.04 2.12 2.26 2b0tA1 VAL 433 HG13 0.11 0.00 -0.17 -0.04 0.97 0.87 2b0tA1 VAL 433 HG23 0.34 0.01 -0.12 -0.04 0.95 1.14 2b0tA1 VAL 434 H -0.00 0.75 0.34 -0.55 8.24 8.78 2b0tA1 VAL 434 HA 0.01 0.13 1.01 -0.75 4.13 4.53 2b0tA1 VAL 434 HB -0.01 0.00 0.10 -0.04 2.12 2.18 2b0tA1 VAL 434 HG13 -0.00 0.07 -0.19 -0.04 0.97 0.80 2b0tA1 VAL 434 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.77 2b0tA1 SER 435 H 0.02 0.76 0.27 -0.55 8.46 8.96 2b0tA1 SER 435 HA 0.02 0.03 0.34 -0.75 4.49 4.12 2b0tA1 SER 435 HB2 0.02 0.07 0.08 -0.04 3.95 4.08 2b0tA1 SER 435 HB3 0.01 -0.14 0.08 -0.04 3.93 3.85 2b0tA1 SER 436 H 0.01 0.07 0.12 -0.55 8.46 8.12 2b0tA1 SER 436 HA 0.01 0.26 0.47 -0.75 4.49 4.47 2b0tA1 SER 436 HB2 0.01 -0.13 0.19 -0.04 3.95 3.98 2b0tA1 SER 436 HB3 0.01 -0.05 0.11 -0.04 3.93 3.97 2b0tA1 ASN 437 H 0.01 -0.06 -0.26 -0.55 8.53 7.67 2b0tA1 ASN 437 HA 0.00 0.23 0.64 -0.75 4.76 4.88 2b0tA1 ASN 437 HB2 0.00 0.06 0.10 -0.04 2.88 3.00 2b0tA1 ASN 437 HB3 0.01 0.03 0.04 -0.04 2.79 2.82 2b0tA1 ASN 437 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 2b0tA1 ASN 437 HD22 0.01 0.06 0.01 -0.04 7.74 7.78 2b0tA1 GLY 438 H 0.00 0.35 -0.52 -0.55 8.43 7.72 2b0tA1 GLY 438 HA2 -0.00 0.08 0.21 -0.51 4.01 3.79 2b0tA1 GLY 438 HA3 -0.00 0.21 0.78 -0.51 4.01 4.49 2b0tA1 ASP 439 H 0.01 -0.01 -0.24 -0.55 8.40 7.61 2b0tA1 ASP 439 HA 0.00 0.11 0.34 -0.75 4.63 4.33 2b0tA1 ASP 439 HB2 0.01 -0.13 0.03 -0.04 2.71 2.57 2b0tA1 ASP 439 HB3 0.01 0.09 -0.09 -0.04 2.70 2.67 2b0tA1 VAL 440 H 0.01 0.18 0.11 -0.55 8.24 7.98 2b0tA1 VAL 440 HA 0.01 0.14 0.74 -0.75 4.13 4.27 2b0tA1 VAL 440 HB 0.00 -0.01 0.14 -0.04 2.12 2.21 2b0tA1 VAL 440 HG13 0.01 -0.00 -0.27 -0.04 0.97 0.66 2b0tA1 VAL 440 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 2b0tA1 LEU 441 H 0.03 0.45 0.28 -0.55 8.37 8.59 2b0tA1 LEU 441 HA 0.03 0.04 0.44 -0.75 4.35 4.11 2b0tA1 LEU 441 HB2 0.07 0.06 0.13 -0.04 1.64 1.85 2b0tA1 LEU 441 HB3 0.05 -0.04 -0.02 -0.04 1.64 1.59 2b0tA1 LEU 441 HG 0.03 0.02 0.05 -0.04 1.64 1.70 2b0tA1 LEU 441 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.79 2b0tA1 LEU 441 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.76 2b0tA1 ILE 442 H 0.08 0.28 0.17 -0.55 8.25 8.24 2b0tA1 ILE 442 HA 0.07 0.24 0.83 -0.75 4.18 4.57 2b0tA1 ILE 442 HB 0.25 -0.09 0.00 -0.04 1.89 2.01 2b0tA1 ILE 442 HG12 0.10 0.12 -0.22 -0.04 1.49 1.45 2b0tA1 ILE 442 HG13 0.11 -0.13 -0.52 -0.04 1.21 0.62 2b0tA1 ILE 442 HG23 0.30 0.01 -0.08 -0.04 0.93 1.12 2b0tA1 ILE 442 HD13 0.14 0.01 -0.22 -0.04 0.88 0.77 2b0tA1 GLU 443 H 0.01 0.30 0.14 -0.55 8.60 8.51 2b0tA1 GLU 443 HA 0.12 0.26 0.95 -0.75 4.29 4.87 2b0tA1 GLU 443 HB2 0.01 -0.00 -0.20 -0.04 2.09 1.86 2b0tA1 GLU 443 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.92 2b0tA1 GLU 443 HG2 -0.00 -0.02 -0.32 -0.04 2.34 1.95 2b0tA1 GLU 443 HG3 -0.01 0.05 -0.13 -0.04 2.34 2.20 2b0tA1 HIS 444 H 0.21 0.81 0.37 -0.55 8.41 9.26 2b0tA1 HIS 444 HA 0.11 0.19 0.99 -0.75 4.63 5.17 2b0tA1 HIS 444 HB2 0.44 -0.05 -0.01 -0.04 3.26 3.60 2b0tA1 HIS 444 HB3 0.25 0.07 -0.10 -0.04 3.20 3.37 2b0tA1 HIS 444 HD2 0.12 -0.04 0.06 -0.04 6.97 7.06 2b0tA1 HIS 444 HE1 0.11 -0.05 -0.05 -0.04 7.75 7.71 2b0tA1 ASP 445 H 0.12 0.16 0.18 -0.55 8.40 8.32 2b0tA1 ASP 445 HA 0.04 0.18 0.80 -0.75 4.63 4.90 2b0tA1 ASP 445 HB2 0.07 -0.06 0.19 -0.04 2.71 2.87 2b0tA1 ASP 445 HB3 0.05 0.04 0.06 -0.04 2.70 2.81 2b0tA1 VAL 446 H 0.04 0.70 0.31 -0.55 8.24 8.74 2b0tA1 VAL 446 HA 0.13 0.15 0.90 -0.75 4.13 4.57 2b0tA1 VAL 446 HB 0.17 -0.04 -0.08 -0.04 2.12 2.12 2b0tA1 VAL 446 HG13 0.20 0.02 -0.33 -0.04 0.97 0.81 2b0tA1 VAL 446 HG23 0.08 0.01 -0.45 -0.04 0.95 0.56 2b0tA1 GLU 447 H 0.11 0.21 0.12 -0.55 8.60 8.49 2b0tA1 GLU 447 HA 0.08 0.07 0.73 -0.75 4.29 4.42 2b0tA1 GLU 447 HB2 0.07 -0.08 0.00 -0.04 2.09 2.04 2b0tA1 GLU 447 HB3 0.06 0.06 0.03 -0.04 1.99 2.10 2b0tA1 GLU 447 HG2 0.05 0.08 -0.04 -0.04 2.34 2.39 2b0tA1 GLU 447 HG3 0.06 -0.04 -0.42 -0.04 2.34 1.90 2b0tA1 ALA 448 H 0.07 0.06 -0.18 -0.55 8.40 7.81 2b0tA1 ALA 448 HA 0.08 0.02 -0.23 -0.75 4.34 3.44 2b0tA1 ALA 448 HB3 0.05 0.02 -0.08 -0.04 1.41 1.37 2b0tA1 ASN 449 H 0.09 0.99 0.29 -0.55 8.53 9.35 2b0tA1 ASN 449 HA 0.12 0.06 0.37 -0.75 4.76 4.56 2b0tA1 ASN 449 HB2 0.11 0.18 0.31 -0.04 2.88 3.44 2b0tA1 ASN 449 HB3 0.18 -0.08 0.16 -0.04 2.79 3.02 2b0tA1 ASN 449 HD21 0.06 0.00 -0.11 -0.04 7.03 6.94 2b0tA1 ASN 449 HD22 0.08 -0.01 -0.11 -0.04 7.74 7.65 2b0tA1 ASP 450 H 0.11 0.44 -0.15 -0.55 8.40 8.26 2b0tA1 ASP 450 HA 0.06 0.02 0.68 -0.75 4.63 4.64 2b0tA1 ASP 450 HB2 0.15 0.02 0.12 -0.04 2.71 2.95 2b0tA1 ASP 450 HB3 0.14 0.00 0.03 -0.04 2.70 2.83 2b0tA1 ILE 451 H 0.09 0.35 0.33 -0.55 8.25 8.47 2b0tA1 ILE 451 HA 0.21 0.32 1.04 -0.75 4.18 4.99 2b0tA1 ILE 451 HB 0.17 -0.17 0.21 -0.04 1.89 2.06 2b0tA1 ILE 451 HG12 0.15 0.11 -0.08 -0.04 1.49 1.63 2b0tA1 ILE 451 HG13 0.08 0.05 -0.10 -0.04 1.21 1.19 2b0tA1 ILE 451 HG23 0.26 -0.00 -0.18 -0.04 0.93 0.97 2b0tA1 ILE 451 HD13 0.12 -0.04 -0.02 -0.04 0.88 0.90 2b0tA1 TRP 452 H 0.40 0.65 0.30 -0.55 7.97 8.77 2b0tA1 TRP 452 HA 0.08 0.25 1.08 -0.75 4.62 5.27 2b0tA1 TRP 452 HB2 0.12 -0.07 -0.01 -0.04 3.23 3.23 2b0tA1 TRP 452 HB3 0.21 -0.01 0.08 -0.04 3.23 3.48 2b0tA1 TRP 452 HD1 -0.01 -0.06 -0.13 -0.04 7.22 6.98 2b0tA1 TRP 452 HE1 -0.03 -0.02 -0.16 -0.04 10.20 9.95 2b0tA1 TRP 452 HE3 0.38 -0.07 -0.36 -0.04 7.59 7.50 2b0tA1 TRP 452 HZ2 0.08 -0.04 -0.16 -0.04 7.44 7.28 2b0tA1 TRP 452 HZ3 0.30 0.05 -0.15 -0.04 7.13 7.29 2b0tA1 TRP 452 HH2 0.09 -0.01 -0.13 -0.04 7.19 7.10 2b0tA1 ARG 453 H -1.02 0.67 0.36 -0.55 8.46 7.92 2b0tA1 ARG 453 HA -0.34 0.40 1.08 -0.75 4.34 4.74 2b0tA1 ARG 453 HB2 -0.38 -0.05 -0.28 -0.04 1.90 1.16 2b0tA1 ARG 453 HB3 -0.65 -0.11 -0.08 -0.04 1.80 0.91 2b0tA1 ARG 453 HG2 -0.44 0.08 -0.29 -0.04 1.67 0.98 2b0tA1 ARG 453 HG3 -0.34 0.11 -0.05 -0.04 1.67 1.36 2b0tA1 ARG 453 HD2 -0.42 -0.01 -0.09 -0.04 3.22 2.66 2b0tA1 ARG 453 HD3 -0.73 -0.07 -0.11 -0.04 3.22 2.27 2b0tA1 ALA 454 H -0.33 0.52 0.26 -0.55 8.40 8.30 2b0tA1 ALA 454 HA -0.44 0.33 1.06 -0.75 4.34 4.54 2b0tA1 ALA 454 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 2b0tA1 CYS 455 H -0.19 0.37 0.28 -0.55 8.50 8.41 2b0tA1 CYS 455 HA -0.18 0.27 0.82 -0.75 4.58 4.74 2b0tA1 CYS 455 HB2 -0.27 -0.06 -0.04 -0.04 2.97 2.56 2b0tA1 CYS 455 HB3 -0.25 -0.08 -0.12 -0.04 2.97 2.48 2b0tA1 GLN 456 H -0.11 0.34 0.17 -0.55 8.47 8.33 2b0tA1 GLN 456 HA -0.02 0.40 0.96 -0.75 4.36 4.94 2b0tA1 GLN 456 HB2 -0.00 0.02 0.03 -0.04 2.15 2.16 2b0tA1 GLN 456 HB3 -0.01 0.00 -0.22 -0.04 2.02 1.75 2b0tA1 GLN 456 HG2 -0.04 -0.01 0.03 -0.04 2.40 2.34 2b0tA1 GLN 456 HG3 -0.02 0.01 -0.16 -0.04 2.39 2.18 2b0tA1 GLN 456 HE21 0.01 0.11 -0.04 -0.04 6.97 7.01 2b0tA1 GLN 456 HE22 0.00 -0.08 -0.06 -0.04 7.69 7.52 2b0tA1 VAL 457 H 0.01 0.60 0.32 -0.55 8.24 8.62 2b0tA1 VAL 457 HA -0.04 0.19 0.72 -0.75 4.13 4.24 2b0tA1 VAL 457 HB -0.05 -0.18 -0.02 -0.04 2.12 1.83 2b0tA1 VAL 457 HG13 0.06 0.01 0.01 -0.04 0.97 1.00 2b0tA1 VAL 457 HG23 -0.10 0.07 -0.05 -0.04 0.95 0.83 2b0tA1 LYS 458 H -0.02 0.21 0.11 -0.55 8.42 8.16 2b0tA1 LYS 458 HA 0.01 0.10 0.64 -0.75 4.32 4.32 2b0tA1 LYS 458 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 2b0tA1 LYS 458 HB3 0.00 -0.06 0.10 -0.04 1.79 1.79 2b0tA1 LYS 458 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 2b0tA1 LYS 458 HG3 -0.00 -0.05 -0.09 -0.04 1.46 1.27 2b0tA1 LYS 458 HD2 -0.01 0.06 0.00 -0.04 1.69 1.70 2b0tA1 LYS 458 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2b0tA1 LYS 458 HE2 -0.00 0.06 -0.01 -0.04 2.99 3.00 2b0tA1 LYS 458 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2b0tA1 ASP 459 H 0.02 0.17 0.03 -0.55 8.40 8.08 2b0tA1 ASP 459 HA 0.07 0.12 0.48 -0.75 4.63 4.55 2b0tA1 ASP 459 HB2 0.07 0.16 0.05 -0.04 2.71 2.95 2b0tA1 ASP 459 HB3 0.04 -0.00 0.09 -0.04 2.70 2.78 2b0tA1 ALA 460 H 0.00 0.09 -0.04 -0.55 8.40 7.91 2b0tA1 ALA 460 HA -0.05 0.12 0.41 -0.75 4.34 4.06 2b0tA1 ALA 460 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 2b0tA1 PRO 461 HA 0.02 0.09 0.36 -0.51 4.44 4.40 2b0tA1 PRO 461 HB2 -0.03 0.10 -0.03 -0.04 2.28 2.27 2b0tA1 PRO 461 HB3 -0.04 -0.04 0.01 -0.04 2.02 1.92 2b0tA1 PRO 461 HG2 -0.02 -0.00 -0.03 -0.04 2.03 1.93 2b0tA1 PRO 461 HG3 -0.01 0.08 -0.07 -0.04 2.03 1.99 2b0tA1 PRO 461 HD2 -0.00 -0.05 -0.58 -0.04 3.68 3.01 2b0tA1 PRO 461 HD3 -0.00 0.11 -0.01 -0.04 3.65 3.70 2b0tA1 ILE 462 H 0.04 0.34 -0.45 -0.55 8.25 7.63 2b0tA1 ILE 462 HA 0.25 -0.04 0.40 -0.75 4.18 4.03 2b0tA1 ILE 462 HB 0.14 0.21 0.17 -0.04 1.89 2.37 2b0tA1 ILE 462 HG12 -0.01 -0.13 -0.04 -0.04 1.49 1.27 2b0tA1 ILE 462 HG13 0.01 0.20 0.01 -0.04 1.21 1.39 2b0tA1 ILE 462 HG23 0.41 -0.01 -0.15 -0.04 0.93 1.13 2b0tA1 ILE 462 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.76 2b0tA1 GLN 463 H -0.05 0.57 0.01 -0.55 8.47 8.45 2b0tA1 GLN 463 HA -0.18 0.03 0.44 -0.75 4.36 3.89 2b0tA1 GLN 463 HB2 -0.17 0.05 0.16 -0.04 2.15 2.15 2b0tA1 GLN 463 HB3 -0.25 0.03 0.01 -0.04 2.02 1.78 2b0tA1 GLN 463 HG2 -2.09 -0.02 0.02 -0.04 2.40 0.28 2b0tA1 GLN 463 HG3 -0.58 0.09 0.02 -0.04 2.39 1.89 2b0tA1 GLN 463 HE21 -0.08 0.01 -0.04 -0.04 6.97 6.82 2b0tA1 GLN 463 HE22 -0.15 -0.06 -0.10 -0.04 7.69 7.33 2b0tA1 ASP 464 H 0.04 0.59 -0.16 -0.55 8.40 8.32 2b0tA1 ASP 464 HA 0.06 0.10 0.42 -0.75 4.63 4.46 2b0tA1 ASP 464 HB2 0.03 0.04 0.07 -0.04 2.71 2.81 2b0tA1 ASP 464 HB3 0.07 -0.01 0.11 -0.04 2.70 2.83 2b0tA1 TRP 465 H 0.30 0.46 -0.24 -0.55 7.97 7.94 2b0tA1 TRP 465 HA -0.00 0.01 0.37 -0.75 4.62 4.24 2b0tA1 TRP 465 HB2 0.02 -0.05 0.09 -0.04 3.23 3.25 2b0tA1 TRP 465 HB3 0.06 0.18 0.19 -0.04 3.23 3.62 2b0tA1 TRP 465 HD1 -0.04 0.01 -0.35 -0.04 7.22 6.81 2b0tA1 TRP 465 HE1 -0.08 0.25 0.04 -0.04 10.20 10.37 2b0tA1 TRP 465 HE3 0.15 0.14 -0.02 -0.04 7.59 7.83 2b0tA1 TRP 465 HZ2 0.09 -0.06 -0.42 -0.04 7.44 7.01 2b0tA1 TRP 465 HZ3 0.14 0.00 -0.10 -0.04 7.13 7.12 2b0tA1 TRP 465 HH2 0.26 -0.04 -0.17 -0.04 7.19 7.20 2b0tA1 VAL 466 H 0.25 0.52 -0.18 -0.55 8.24 8.28 2b0tA1 VAL 466 HA -0.09 -0.02 0.35 -0.75 4.13 3.61 2b0tA1 VAL 466 HB 0.17 0.15 0.08 -0.04 2.12 2.48 2b0tA1 VAL 466 HG13 0.10 -0.01 -0.24 -0.04 0.97 0.77 2b0tA1 VAL 466 HG23 0.18 0.03 -0.01 -0.04 0.95 1.12 2b0tA1 LYS 467 H 0.05 0.46 -0.27 -0.55 8.42 8.10 2b0tA1 LYS 467 HA -0.56 0.03 0.37 -0.75 4.32 3.42 2b0tA1 LYS 467 HB2 0.18 0.04 0.09 -0.04 1.87 2.13 2b0tA1 LYS 467 HB3 0.04 0.11 0.16 -0.04 1.79 2.06 2b0tA1 LYS 467 HG2 0.01 0.00 -0.23 -0.04 1.46 1.20 2b0tA1 LYS 467 HG3 0.04 -0.04 0.01 -0.04 1.46 1.43 2b0tA1 LYS 467 HD2 0.09 0.02 -0.03 -0.04 1.69 1.73 2b0tA1 LYS 467 HD3 0.16 -0.02 -0.02 -0.04 1.68 1.76 2b0tA1 LYS 467 HE2 0.06 -0.04 0.01 -0.04 2.99 2.98 2b0tA1 LYS 467 HE3 0.05 0.03 -0.04 -0.04 2.99 2.98 2b0tA1 LEU 468 H -0.01 0.60 -0.16 -0.55 8.37 8.25 2b0tA1 LEU 468 HA -0.03 0.04 0.37 -0.75 4.35 3.98 2b0tA1 LEU 468 HB2 0.03 0.06 0.07 -0.04 1.64 1.75 2b0tA1 LEU 468 HB3 0.01 0.07 0.10 -0.04 1.64 1.78 2b0tA1 LEU 468 HG -0.03 -0.04 -0.21 -0.04 1.64 1.32 2b0tA1 LEU 468 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 2b0tA1 LEU 468 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.68 2b0tA1 ALA 469 H -0.20 0.48 -0.28 -0.55 8.40 7.85 2b0tA1 ALA 469 HA -0.23 -0.01 0.36 -0.75 4.34 3.70 2b0tA1 ALA 469 HB3 -0.46 0.02 0.04 -0.04 1.41 0.97 2b0tA1 VAL 470 H -0.19 0.52 -0.13 -0.55 8.24 7.89 2b0tA1 VAL 470 HA -0.09 -0.01 0.34 -0.75 4.13 3.62 2b0tA1 VAL 470 HB -0.33 0.13 0.12 -0.04 2.12 2.00 2b0tA1 VAL 470 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.71 2b0tA1 VAL 470 HG23 -0.22 0.05 -0.01 -0.04 0.95 0.73 2b0tA1 THR 471 H -0.11 0.61 -0.18 -0.55 8.28 8.05 2b0tA1 THR 471 HA -0.03 0.03 0.39 -0.75 4.39 4.03 2b0tA1 THR 471 HB -0.04 0.08 0.13 -0.04 4.32 4.45 2b0tA1 THR 471 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.04 2b0tA1 ARG 472 H -0.07 0.58 -0.16 -0.55 8.46 8.26 2b0tA1 ARG 472 HA -0.02 0.02 0.44 -0.75 4.34 4.02 2b0tA1 ARG 472 HB2 -0.09 0.09 0.10 -0.04 1.90 1.96 2b0tA1 ARG 472 HB3 -0.06 -0.06 -0.06 -0.04 1.80 1.58 2b0tA1 ARG 472 HG2 -0.04 0.19 0.02 -0.04 1.67 1.80 2b0tA1 ARG 472 HG3 -0.05 -0.08 -0.07 -0.04 1.67 1.43 2b0tA1 ARG 472 HD2 -0.00 0.01 -0.13 -0.04 3.22 3.05 2b0tA1 ARG 472 HD3 0.00 -0.03 -0.08 -0.04 3.22 3.07 2b0tA1 SER 473 H -0.07 0.56 -0.12 -0.55 8.46 8.28 2b0tA1 SER 473 HA -0.04 0.12 0.43 -0.75 4.49 4.25 2b0tA1 SER 473 HB2 -0.07 -0.05 0.06 -0.04 3.95 3.85 2b0tA1 SER 473 HB3 -0.05 0.05 0.07 -0.04 3.93 3.96 2b0tA1 ARG 474 H -0.03 0.53 -0.21 -0.55 8.46 8.19 2b0tA1 ARG 474 HA -0.01 0.03 0.39 -0.75 4.34 3.99 2b0tA1 ARG 474 HB2 -0.01 0.03 0.09 -0.04 1.90 1.97 2b0tA1 ARG 474 HB3 -0.01 0.06 0.18 -0.04 1.80 1.99 2b0tA1 ARG 474 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.55 2b0tA1 ARG 474 HG3 0.00 0.01 -0.26 -0.04 1.67 1.38 2b0tA1 ARG 474 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 2b0tA1 ARG 474 HD3 -0.00 0.01 0.01 -0.04 3.22 3.21 2b0tA1 LEU 475 H -0.01 0.63 -0.03 -0.55 8.37 8.41 2b0tA1 LEU 475 HA 0.00 0.04 0.43 -0.75 4.35 4.07 2b0tA1 LEU 475 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 2b0tA1 LEU 475 HB3 0.01 -0.07 -0.02 -0.04 1.64 1.52 2b0tA1 LEU 475 HG 0.00 0.09 0.07 -0.04 1.64 1.77 2b0tA1 LEU 475 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2b0tA1 LEU 475 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2b0tA1 SER 476 H -0.01 0.55 -0.16 -0.55 8.46 8.29 2b0tA1 SER 476 HA -0.00 0.12 0.70 -0.75 4.49 4.55 2b0tA1 SER 476 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.87 2b0tA1 SER 476 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.87 2b0tA1 GLY 477 H -0.01 0.54 -0.14 -0.55 8.43 8.27 2b0tA1 GLY 477 HA2 -0.01 0.06 0.32 -0.51 4.01 3.88 2b0tA1 GLY 477 HA3 -0.01 0.04 0.53 -0.51 4.01 4.06 2b0tA1 MET 478 H -0.02 -0.00 -0.30 -0.55 8.47 7.60 2b0tA1 MET 478 HA -0.02 0.20 0.69 -0.75 4.52 4.64 2b0tA1 MET 478 HB2 -0.04 -0.09 -0.08 -0.04 2.15 1.90 2b0tA1 MET 478 HB3 -0.03 0.03 -0.17 -0.04 2.03 1.82 2b0tA1 MET 478 HG2 -0.02 0.04 -0.11 -0.04 2.63 2.50 2b0tA1 MET 478 HG3 -0.02 0.07 -0.20 -0.04 2.56 2.37 2b0tA1 MET 478 HE3 -0.02 0.00 -0.07 -0.04 2.10 1.98 2b0tA1 PRO 479 HA -0.02 0.09 0.60 -0.51 4.44 4.60 2b0tA1 PRO 479 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.24 2b0tA1 PRO 479 HB3 -0.01 -0.03 0.16 -0.04 2.02 2.10 2b0tA1 PRO 479 HG2 -0.01 -0.07 0.20 -0.04 2.03 2.11 2b0tA1 PRO 479 HG3 -0.01 0.01 0.12 -0.04 2.03 2.11 2b0tA1 PRO 479 HD2 -0.02 0.21 0.30 -0.04 3.68 4.14 2b0tA1 PRO 479 HD3 -0.01 0.16 0.26 -0.04 3.65 4.02 2b0tA1 ALA 480 H -0.02 0.53 0.40 -0.55 8.40 8.77 2b0tA1 ALA 480 HA -0.07 0.18 1.00 -0.75 4.34 4.71 2b0tA1 ALA 480 HB3 -0.14 -0.02 -0.01 -0.04 1.41 1.20 2b0tA1 VAL 481 H -0.02 0.61 0.24 -0.55 8.24 8.53 2b0tA1 VAL 481 HA 0.10 0.21 1.00 -0.75 4.13 4.69 2b0tA1 VAL 481 HB 0.26 0.00 0.05 -0.04 2.12 2.39 2b0tA1 VAL 481 HG13 0.01 -0.03 -0.27 -0.04 0.97 0.64 2b0tA1 VAL 481 HG23 0.03 0.02 -0.29 -0.04 0.95 0.67 2b0tA1 PHE 482 H 0.36 0.79 0.42 -0.55 8.34 9.36 2b0tA1 PHE 482 HA 0.12 0.22 0.83 -0.75 4.62 5.04 2b0tA1 PHE 482 HB2 0.02 -0.02 0.21 -0.04 3.15 3.32 2b0tA1 PHE 482 HB3 0.09 -0.07 -0.04 -0.04 3.06 2.99 2b0tA1 PHE 482 HD2 -0.32 0.05 -0.07 -0.04 7.28 6.90 2b0tA1 PHE 482 HE2 -0.83 0.01 -0.13 -0.04 7.38 6.39 2b0tA1 PHE 482 HZ -0.39 0.06 -0.04 -0.04 7.32 6.91 2b0tA1 TRP 483 H 0.54 0.69 0.31 -0.55 7.97 8.95 2b0tA1 TRP 483 HA 0.09 0.27 0.61 -0.75 4.62 4.84 2b0tA1 TRP 483 HB2 0.11 -0.08 0.22 -0.04 3.23 3.44 2b0tA1 TRP 483 HB3 0.09 -0.15 0.03 -0.04 3.23 3.15 2b0tA1 TRP 483 HD1 0.00 0.14 -0.32 -0.04 7.22 7.00 2b0tA1 TRP 483 HE1 -0.06 0.16 -0.07 -0.04 10.20 10.19 2b0tA1 TRP 483 HE3 0.06 -0.17 0.00 -0.04 7.59 7.44 2b0tA1 TRP 483 HZ2 -0.07 0.15 -0.17 -0.04 7.44 7.31 2b0tA1 TRP 483 HZ3 0.07 -0.09 -0.03 -0.04 7.13 7.04 2b0tA1 TRP 483 HH2 0.30 0.05 -0.07 -0.04 7.19 7.42 2b0tA1 LEU 484 H 0.18 0.82 0.20 -0.55 8.37 9.02 2b0tA1 LEU 484 HA 0.21 -0.01 0.87 -0.75 4.35 4.66 2b0tA1 LEU 484 HB2 0.13 0.07 -0.06 -0.04 1.64 1.74 2b0tA1 LEU 484 HB3 0.12 0.02 -0.12 -0.04 1.64 1.62 2b0tA1 LEU 484 HG 0.38 -0.02 -0.64 -0.04 1.64 1.31 2b0tA1 LEU 484 HD13 0.16 0.03 -0.18 -0.04 0.93 0.90 2b0tA1 LEU 484 HD23 0.29 0.00 -0.00 -0.04 0.89 1.14 2b0tA1 ASP 485 H 0.11 0.08 0.13 -0.55 8.40 8.17 2b0tA1 ASP 485 HA 0.03 0.14 0.70 -0.75 4.63 4.74 2b0tA1 ASP 485 HB2 0.05 0.05 0.16 -0.04 2.71 2.93 2b0tA1 ASP 485 HB3 0.02 -0.08 0.20 -0.04 2.70 2.80 2b0tA1 PRO 486 HA 0.00 0.13 0.34 -0.51 4.44 4.40 2b0tA1 PRO 486 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 2b0tA1 PRO 486 HB3 -0.00 0.10 0.09 -0.04 2.02 2.17 2b0tA1 PRO 486 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 2b0tA1 PRO 486 HG3 0.00 0.13 0.06 -0.04 2.03 2.18 2b0tA1 PRO 486 HD2 -0.01 0.03 0.25 -0.04 3.68 3.92 2b0tA1 PRO 486 HD3 0.01 0.24 0.42 -0.04 3.65 4.27 2b0tA1 GLU 487 H -0.02 -0.02 -0.39 -0.55 8.60 7.62 2b0tA1 GLU 487 HA -0.03 0.22 0.56 -0.75 4.29 4.28 2b0tA1 GLU 487 HB2 -0.08 -0.10 0.00 -0.04 2.09 1.87 2b0tA1 GLU 487 HB3 -0.15 0.00 0.06 -0.04 1.99 1.86 2b0tA1 GLU 487 HG2 -0.02 0.09 0.02 -0.04 2.34 2.39 2b0tA1 GLU 487 HG3 -0.02 -0.03 -0.03 -0.04 2.34 2.22 2b0tA1 ARG 488 H -0.02 0.50 -0.31 -0.55 8.46 8.08 2b0tA1 ARG 488 HA -0.04 0.37 1.08 -0.75 4.34 4.99 2b0tA1 ARG 488 HB2 0.02 0.01 0.17 -0.04 1.90 2.06 2b0tA1 ARG 488 HB3 0.02 -0.18 0.07 -0.04 1.80 1.67 2b0tA1 ARG 488 HG2 -0.10 0.17 0.02 -0.04 1.67 1.72 2b0tA1 ARG 488 HG3 -0.08 -0.03 -0.13 -0.04 1.67 1.39 2b0tA1 ARG 488 HD2 -0.15 -0.05 0.03 -0.04 3.22 3.01 2b0tA1 ARG 488 HD3 -0.01 -0.02 0.06 -0.04 3.22 3.21 2b0tA1 ALA 489 H 0.01 0.35 0.13 -0.55 8.40 8.35 2b0tA1 ALA 489 HA 0.01 0.17 0.43 -0.75 4.34 4.20 2b0tA1 ALA 489 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 2b0tA1 HIS 490 H 0.10 0.08 -0.20 -0.55 8.41 7.85 2b0tA1 HIS 490 HA -0.02 0.14 0.31 -0.75 4.63 4.31 2b0tA1 HIS 490 HB2 -0.05 0.05 -0.01 -0.04 3.26 3.20 2b0tA1 HIS 490 HB3 -0.04 -0.09 0.03 -0.04 3.20 3.06 2b0tA1 HIS 490 HD2 -0.03 -0.03 -0.16 -0.04 6.97 6.70 2b0tA1 HIS 490 HE1 -0.08 0.06 -0.12 -0.04 7.75 7.56 2b0tA1 ASP 491 H 0.09 0.05 -0.20 -0.55 8.40 7.79 2b0tA1 ASP 491 HA -0.02 0.02 0.40 -0.75 4.63 4.28 2b0tA1 ASP 491 HB2 0.05 0.29 0.15 -0.04 2.71 3.16 2b0tA1 ASP 491 HB3 0.07 -0.02 -0.06 -0.04 2.70 2.66 2b0tA1 ARG 492 H -0.00 0.50 -0.31 -0.55 8.46 8.10 2b0tA1 ARG 492 HA -0.01 0.03 0.39 -0.75 4.34 4.00 2b0tA1 ARG 492 HB2 -0.01 0.08 0.13 -0.04 1.90 2.07 2b0tA1 ARG 492 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.74 2b0tA1 ARG 492 HG2 -0.00 -0.10 0.02 -0.04 1.67 1.55 2b0tA1 ARG 492 HG3 -0.00 0.22 -0.02 -0.04 1.67 1.82 2b0tA1 ARG 492 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.14 2b0tA1 ARG 492 HD3 -0.00 0.18 0.05 -0.04 3.22 3.40 2b0tA1 ASN 493 H -0.06 0.38 -0.30 -0.55 8.53 8.00 2b0tA1 ASN 493 HA -0.04 0.07 0.44 -0.75 4.76 4.47 2b0tA1 ASN 493 HB2 -0.13 0.13 0.16 -0.04 2.88 3.00 2b0tA1 ASN 493 HB3 -0.08 -0.04 -0.11 -0.04 2.79 2.52 2b0tA1 ASN 493 HD21 0.01 0.19 -0.74 -0.04 7.03 6.45 2b0tA1 ASN 493 HD22 -0.01 -0.11 -0.28 -0.04 7.74 7.31 2b0tA1 LEU 494 H -0.15 0.42 -0.07 -0.55 8.37 8.02 2b0tA1 LEU 494 HA 0.00 0.05 0.39 -0.75 4.35 4.04 2b0tA1 LEU 494 HB2 -0.00 0.04 0.10 -0.04 1.64 1.73 2b0tA1 LEU 494 HB3 0.20 0.00 -0.06 -0.04 1.64 1.74 2b0tA1 LEU 494 HG -0.53 0.07 -0.04 -0.04 1.64 1.10 2b0tA1 LEU 494 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.71 2b0tA1 LEU 494 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.74 2b0tA1 ALA 495 H -0.00 0.60 -0.25 -0.55 8.40 8.20 2b0tA1 ALA 495 HA -0.04 -0.00 0.35 -0.75 4.34 3.90 2b0tA1 ALA 495 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2b0tA1 SER 496 H -0.04 0.41 -0.30 -0.55 8.46 7.98 2b0tA1 SER 496 HA -0.08 0.05 0.44 -0.75 4.49 4.15 2b0tA1 SER 496 HB2 -0.07 -0.03 0.06 -0.04 3.95 3.88 2b0tA1 SER 496 HB3 -0.05 0.05 0.12 -0.04 3.93 4.01 2b0tA1 LEU 497 H -0.06 0.35 -0.22 -0.55 8.37 7.90 2b0tA1 LEU 497 HA -0.31 0.07 0.52 -0.75 4.35 3.88 2b0tA1 LEU 497 HB2 0.06 0.07 0.14 -0.04 1.64 1.86 2b0tA1 LEU 497 HB3 0.09 -0.04 -0.00 -0.04 1.64 1.65 2b0tA1 LEU 497 HG -0.04 0.12 0.03 -0.04 1.64 1.71 2b0tA1 LEU 497 HD13 0.08 -0.03 -0.06 -0.04 0.93 0.89 2b0tA1 LEU 497 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.76 2b0tA1 VAL 498 H -0.06 0.60 -0.14 -0.55 8.24 8.08 2b0tA1 VAL 498 HA -0.06 0.02 0.38 -0.75 4.13 3.72 2b0tA1 VAL 498 HB -0.28 0.11 0.13 -0.04 2.12 2.04 2b0tA1 VAL 498 HG13 -1.12 -0.00 -0.20 -0.04 0.97 -0.40 2b0tA1 VAL 498 HG23 -0.11 0.03 -0.06 -0.04 0.95 0.76 2b0tA1 GLU 499 H -0.15 0.55 -0.14 -0.55 8.60 8.31 2b0tA1 GLU 499 HA -0.13 0.03 0.38 -0.75 4.29 3.82 2b0tA1 GLU 499 HB2 -0.10 0.02 0.11 -0.04 2.09 2.07 2b0tA1 GLU 499 HB3 -0.10 0.08 0.14 -0.04 1.99 2.06 2b0tA1 GLU 499 HG2 -0.07 0.02 -0.14 -0.04 2.34 2.10 2b0tA1 GLU 499 HG3 -0.07 -0.01 0.05 -0.04 2.34 2.27 2b0tA1 LYS 500 H -0.20 0.33 -0.41 -0.55 8.42 7.59 2b0tA1 LYS 500 HA -0.13 0.04 0.46 -0.75 4.32 3.94 2b0tA1 LYS 500 HB2 -0.23 0.02 0.13 -0.04 1.87 1.75 2b0tA1 LYS 500 HB3 -0.55 0.07 0.23 -0.04 1.79 1.49 2b0tA1 LYS 500 HG2 -0.35 0.01 -0.32 -0.04 1.46 0.77 2b0tA1 LYS 500 HG3 -0.17 -0.03 0.01 -0.04 1.46 1.23 2b0tA1 LYS 500 HD2 -0.24 -0.02 -0.01 -0.04 1.69 1.39 2b0tA1 LYS 500 HD3 -0.69 -0.02 -0.01 -0.04 1.68 0.92 2b0tA1 LYS 500 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2b0tA1 LYS 500 HE3 -0.07 0.00 -0.02 -0.04 2.99 2.86 2b0tA1 TYR 501 H -0.24 0.70 0.01 -0.55 8.29 8.21 2b0tA1 TYR 501 HA -0.00 0.05 0.51 -0.75 4.56 4.37 2b0tA1 TYR 501 HB2 0.04 0.05 0.09 -0.04 3.06 3.20 2b0tA1 TYR 501 HB3 0.10 -0.02 0.05 -0.04 2.98 3.07 2b0tA1 TYR 501 HD2 0.05 0.00 -0.11 -0.04 7.15 7.04 2b0tA1 TYR 501 HE2 0.03 -0.04 -0.04 -0.04 6.85 6.77 2b0tA1 LEU 502 H 0.03 0.56 -0.25 -0.55 8.37 8.16 2b0tA1 LEU 502 HA 0.23 0.02 0.38 -0.75 4.35 4.22 2b0tA1 LEU 502 HB2 -0.03 0.11 0.07 -0.04 1.64 1.75 2b0tA1 LEU 502 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.56 2b0tA1 LEU 502 HG -0.14 0.06 -0.01 -0.04 1.64 1.52 2b0tA1 LEU 502 HD13 -0.17 -0.03 -0.15 -0.04 0.93 0.54 2b0tA1 LEU 502 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.85 2b0tA1 ALA 503 H 0.02 0.30 -0.45 -0.55 8.40 7.72 2b0tA1 ALA 503 HA 0.02 0.05 0.41 -0.75 4.34 4.07 2b0tA1 ALA 503 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2b0tA1 ASP 504 H 0.00 0.35 -0.47 -0.55 8.40 7.74 2b0tA1 ASP 504 HA -0.08 0.04 0.50 -0.75 4.63 4.34 2b0tA1 ASP 504 HB2 -0.35 0.16 0.07 -0.04 2.71 2.54 2b0tA1 ASP 504 HB3 -0.24 -0.06 0.12 -0.04 2.70 2.47 2b0tA1 HIS 505 H 0.04 0.44 -0.47 -0.55 8.41 7.87 2b0tA1 HIS 505 HA 0.02 0.16 0.95 -0.75 4.63 5.01 2b0tA1 HIS 505 HB2 0.02 0.06 -0.06 -0.04 3.26 3.24 2b0tA1 HIS 505 HB3 0.01 -0.02 -0.02 -0.04 3.20 3.13 2b0tA1 HIS 505 HD2 0.05 0.07 -0.05 -0.04 6.97 6.99 2b0tA1 HIS 505 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 2b0tA1 ASP 506 H 0.11 0.17 0.10 -0.55 8.40 8.24 2b0tA1 ASP 506 HA 0.04 0.07 0.68 -0.75 4.63 4.66 2b0tA1 ASP 506 HB2 0.03 0.02 0.10 -0.04 2.71 2.82 2b0tA1 ASP 506 HB3 0.04 0.03 0.22 -0.04 2.70 2.95 2b0tA1 THR 507 H 0.04 0.21 0.13 -0.55 8.28 8.11 2b0tA1 THR 507 HA 0.02 0.28 0.88 -0.75 4.39 4.82 2b0tA1 THR 507 HB 0.02 -0.04 0.11 -0.04 4.32 4.37 2b0tA1 THR 507 HG23 0.05 0.02 -0.23 -0.04 1.22 1.02 2b0tA1 GLU 508 H 0.02 0.04 -0.10 -0.55 8.60 8.02 2b0tA1 GLU 508 HA 0.01 0.02 0.48 -0.75 4.29 4.05 2b0tA1 GLU 508 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 2b0tA1 GLU 508 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 2b0tA1 GLU 508 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.26 2b0tA1 GLU 508 HG3 0.01 0.06 -0.32 -0.04 2.34 2.05 2b0tA1 GLY 509 H 0.00 0.11 0.20 -0.55 8.43 8.20 2b0tA1 GLY 509 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 2b0tA1 GLY 509 HA3 0.00 0.14 0.55 -0.51 4.01 4.19 2b0tA1 LEU 510 H 0.01 0.47 -0.34 -0.55 8.37 7.96 2b0tA1 LEU 510 HA -0.00 0.20 0.73 -0.75 4.35 4.52 2b0tA1 LEU 510 HB2 0.01 0.04 0.02 -0.04 1.64 1.67 2b0tA1 LEU 510 HB3 -0.00 -0.06 -0.11 -0.04 1.64 1.42 2b0tA1 LEU 510 HG 0.00 0.04 -0.29 -0.04 1.64 1.35 2b0tA1 LEU 510 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.85 2b0tA1 LEU 510 HD23 -0.01 0.01 -0.28 -0.04 0.89 0.57 2b0tA1 ASP 511 H -0.00 0.25 0.02 -0.55 8.40 8.12 2b0tA1 ASP 511 HA 0.00 0.13 0.79 -0.75 4.63 4.80 2b0tA1 ASP 511 HB2 -0.00 0.06 -0.00 -0.04 2.71 2.72 2b0tA1 ASP 511 HB3 -0.00 -0.01 0.21 -0.04 2.70 2.86 2b0tA1 ILE 512 H 0.02 0.29 0.07 -0.55 8.25 8.08 2b0tA1 ILE 512 HA 0.04 0.38 1.07 -0.75 4.18 4.92 2b0tA1 ILE 512 HB 0.05 0.00 -0.00 -0.04 1.89 1.90 2b0tA1 ILE 512 HG12 0.01 0.03 -0.17 -0.04 1.49 1.32 2b0tA1 ILE 512 HG13 0.01 -0.09 -0.46 -0.04 1.21 0.63 2b0tA1 ILE 512 HG23 0.21 -0.02 -0.13 -0.04 0.93 0.95 2b0tA1 ILE 512 HD13 0.03 0.01 -0.11 -0.04 0.88 0.76 2b0tA1 GLN 513 H 0.12 0.49 0.34 -0.55 8.47 8.88 2b0tA1 GLN 513 HA 0.04 0.12 0.61 -0.75 4.36 4.39 2b0tA1 GLN 513 HB2 0.02 -0.06 0.12 -0.04 2.15 2.18 2b0tA1 GLN 513 HB3 0.02 0.13 -0.24 -0.04 2.02 1.89 2b0tA1 GLN 513 HG2 0.04 0.12 -0.12 -0.04 2.40 2.40 2b0tA1 GLN 513 HG3 0.04 -0.10 -0.35 -0.04 2.39 1.94 2b0tA1 GLN 513 HE21 -0.01 0.00 -0.13 -0.04 6.97 6.80 2b0tA1 GLN 513 HE22 0.01 0.07 -0.20 -0.04 7.69 7.52 2b0tA1 ILE 514 H 0.03 0.25 0.19 -0.55 8.25 8.17 2b0tA1 ILE 514 HA 0.17 0.19 1.09 -0.75 4.18 4.87 2b0tA1 ILE 514 HB 0.00 -0.00 0.12 -0.04 1.89 1.96 2b0tA1 ILE 514 HG12 -0.07 0.02 -0.11 -0.04 1.49 1.29 2b0tA1 ILE 514 HG13 -0.05 -0.03 -0.23 -0.04 1.21 0.86 2b0tA1 ILE 514 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 2b0tA1 ILE 514 HD13 -0.15 -0.01 -0.04 -0.04 0.88 0.64 2b0tA1 LEU 515 H 0.07 0.73 0.34 -0.55 8.37 8.96 2b0tA1 LEU 515 HA -0.03 0.14 0.77 -0.75 4.35 4.47 2b0tA1 LEU 515 HB2 -0.17 0.01 -0.12 -0.04 1.64 1.32 2b0tA1 LEU 515 HB3 -0.13 -0.14 -0.04 -0.04 1.64 1.28 2b0tA1 LEU 515 HG -0.03 -0.03 -0.46 -0.04 1.64 1.08 2b0tA1 LEU 515 HD13 -0.10 0.01 -0.22 -0.04 0.93 0.58 2b0tA1 LEU 515 HD23 -0.04 0.08 0.05 -0.04 0.89 0.94 2b0tA1 SER 516 H -0.06 0.11 0.17 -0.55 8.46 8.13 2b0tA1 SER 516 HA 0.01 0.38 0.31 -0.75 4.49 4.44 2b0tA1 SER 516 HB2 -0.02 -0.04 0.16 -0.04 3.95 4.01 2b0tA1 SER 516 HB3 -0.02 0.13 0.22 -0.04 3.93 4.22 2b0tA1 PRO 517 HA -0.21 0.14 0.34 -0.51 4.44 4.21 2b0tA1 PRO 517 HB2 0.12 -0.01 0.04 -0.04 2.28 2.39 2b0tA1 PRO 517 HB3 0.36 0.05 0.05 -0.04 2.02 2.44 2b0tA1 PRO 517 HG2 0.20 0.06 0.06 -0.04 2.03 2.31 2b0tA1 PRO 517 HG3 0.32 0.11 -0.09 -0.04 2.03 2.32 2b0tA1 PRO 517 HD2 0.05 0.06 0.13 -0.04 3.68 3.88 2b0tA1 PRO 517 HD3 0.10 0.09 -0.36 -0.04 3.65 3.44 2b0tA1 VAL 518 H -0.06 0.07 -0.29 -0.55 8.24 7.41 2b0tA1 VAL 518 HA -0.10 0.14 0.33 -0.75 4.13 3.75 2b0tA1 VAL 518 HB -0.05 -0.06 0.03 -0.04 2.12 2.00 2b0tA1 VAL 518 HG13 -0.04 0.05 -0.20 -0.04 0.97 0.74 2b0tA1 VAL 518 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 2b0tA1 GLU 519 H -0.13 0.00 -0.17 -0.55 8.60 7.75 2b0tA1 GLU 519 HA -0.11 0.12 0.41 -0.75 4.29 3.96 2b0tA1 GLU 519 HB2 -0.12 -0.12 0.12 -0.04 2.09 1.93 2b0tA1 GLU 519 HB3 -0.10 0.11 0.01 -0.04 1.99 1.97 2b0tA1 GLU 519 HG2 -0.06 -0.12 0.06 -0.04 2.34 2.17 2b0tA1 GLU 519 HG3 -0.05 0.05 0.06 -0.04 2.34 2.36 2b0tA1 ALA 520 H -0.43 0.60 -0.37 -0.55 8.40 7.66 2b0tA1 ALA 520 HA -0.40 0.07 0.32 -0.75 4.34 3.58 2b0tA1 ALA 520 HB3 -1.51 0.01 -0.12 -0.04 1.41 -0.25 2b0tA1 THR 521 H -0.63 0.42 -0.23 -0.55 8.28 7.28 2b0tA1 THR 521 HA -0.08 0.04 0.35 -0.75 4.39 3.95 2b0tA1 THR 521 HB -0.11 0.08 0.14 -0.04 4.32 4.39 2b0tA1 THR 521 HG23 0.16 0.04 -0.11 -0.04 1.22 1.27 2b0tA1 GLN 522 H -0.14 0.44 -0.19 -0.55 8.47 8.03 2b0tA1 GLN 522 HA -0.00 0.06 0.30 -0.75 4.36 3.96 2b0tA1 GLN 522 HB2 -0.05 0.01 0.08 -0.04 2.15 2.14 2b0tA1 GLN 522 HB3 -0.07 0.06 0.09 -0.04 2.02 2.06 2b0tA1 GLN 522 HG2 -0.03 -0.03 -0.05 -0.04 2.40 2.24 2b0tA1 GLN 522 HG3 -0.03 0.02 -0.22 -0.04 2.39 2.12 2b0tA1 GLN 522 HE21 -0.02 0.05 -0.04 -0.04 6.97 6.93 2b0tA1 GLN 522 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2b0tA1 LEU 523 H -0.10 0.45 -0.21 -0.55 8.37 7.97 2b0tA1 LEU 523 HA -0.02 0.03 0.39 -0.75 4.35 3.99 2b0tA1 LEU 523 HB2 -0.06 -0.02 0.06 -0.04 1.64 1.58 2b0tA1 LEU 523 HB3 -0.09 0.06 0.08 -0.04 1.64 1.65 2b0tA1 LEU 523 HG -0.02 0.05 -0.33 -0.04 1.64 1.30 2b0tA1 LEU 523 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2b0tA1 LEU 523 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 2b0tA1 SER 524 H -0.04 0.51 -0.22 -0.55 8.46 8.17 2b0tA1 SER 524 HA 0.00 0.04 0.27 -0.75 4.49 4.05 2b0tA1 SER 524 HB2 0.13 0.05 0.10 -0.04 3.95 4.19 2b0tA1 SER 524 HB3 -0.06 -0.01 -0.05 -0.04 3.93 3.77 2b0tA1 ILE 525 H 0.10 0.57 -0.19 -0.55 8.25 8.17 2b0tA1 ILE 525 HA 0.18 0.06 0.52 -0.75 4.18 4.18 2b0tA1 ILE 525 HB 0.38 0.01 -0.00 -0.04 1.89 2.23 2b0tA1 ILE 525 HG12 0.09 0.18 0.13 -0.04 1.49 1.85 2b0tA1 ILE 525 HG13 0.09 0.04 -0.17 -0.04 1.21 1.14 2b0tA1 ILE 525 HG23 0.30 0.01 -0.06 -0.04 0.93 1.14 2b0tA1 ILE 525 HD13 0.09 -0.05 -0.16 -0.04 0.88 0.73 2b0tA1 ASP 526 H 0.05 0.48 -0.23 -0.55 8.40 8.15 2b0tA1 ASP 526 HA 0.04 0.03 0.43 -0.75 4.63 4.38 2b0tA1 ASP 526 HB2 0.01 0.10 0.20 -0.04 2.71 2.98 2b0tA1 ASP 526 HB3 0.01 -0.05 -0.04 -0.04 2.70 2.57 2b0tA1 ARG 527 H 0.03 0.57 -0.17 -0.55 8.46 8.34 2b0tA1 ARG 527 HA 0.02 0.03 0.37 -0.75 4.34 4.01 2b0tA1 ARG 527 HB2 0.01 0.11 -0.03 -0.04 1.90 1.94 2b0tA1 ARG 527 HB3 0.00 -0.05 -0.24 -0.04 1.80 1.47 2b0tA1 ARG 527 HG2 0.00 -0.04 -0.06 -0.04 1.67 1.53 2b0tA1 ARG 527 HG3 0.00 0.01 -0.02 -0.04 1.67 1.62 2b0tA1 ARG 527 HD2 -0.01 -0.08 -0.11 -0.04 3.22 2.98 2b0tA1 ARG 527 HD3 -0.00 -0.03 -0.24 -0.04 3.22 2.91 2b0tA1 ILE 528 H 0.05 0.49 -0.16 -0.55 8.25 8.09 2b0tA1 ILE 528 HA 0.03 0.18 0.42 -0.75 4.18 4.05 2b0tA1 ILE 528 HB 0.05 0.23 0.11 -0.04 1.89 2.24 2b0tA1 ILE 528 HG12 0.02 -0.01 -0.11 -0.04 1.49 1.36 2b0tA1 ILE 528 HG13 -0.01 -0.02 -0.37 -0.04 1.21 0.78 2b0tA1 ILE 528 HG23 0.13 0.02 -0.13 -0.04 0.93 0.91 2b0tA1 ILE 528 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.62 2b0tA1 ARG 529 H 0.12 0.46 -0.38 -0.55 8.46 8.11 2b0tA1 ARG 529 HA 0.14 0.00 0.44 -0.75 4.34 4.17 2b0tA1 ARG 529 HB2 0.06 0.14 0.11 -0.04 1.90 2.17 2b0tA1 ARG 529 HB3 0.04 -0.04 0.04 -0.04 1.80 1.80 2b0tA1 ARG 529 HG2 0.14 -0.06 0.01 -0.04 1.67 1.71 2b0tA1 ARG 529 HG3 0.27 0.10 0.05 -0.04 1.67 2.05 2b0tA1 ARG 529 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2b0tA1 ARG 529 HD3 -0.08 0.02 -0.03 -0.04 3.22 3.09 2b0tA1 ARG 530 H 0.04 0.32 -0.38 -0.55 8.46 7.88 2b0tA1 ARG 530 HA 0.02 0.16 0.85 -0.75 4.34 4.62 2b0tA1 ARG 530 HB2 0.01 -0.06 0.18 -0.04 1.90 1.99 2b0tA1 ARG 530 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 2b0tA1 ARG 530 HG2 0.02 0.13 0.16 -0.04 1.67 1.94 2b0tA1 ARG 530 HG3 0.01 -0.04 0.02 -0.04 1.67 1.63 2b0tA1 ARG 530 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 2b0tA1 ARG 530 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 2b0tA1 GLY 531 H 0.04 0.29 -0.56 -0.55 8.43 7.65 2b0tA1 GLY 531 HA2 0.03 0.16 0.28 -0.51 4.01 3.97 2b0tA1 GLY 531 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 2b0tA1 GLU 532 H 0.02 0.57 -0.19 -0.55 8.60 8.45 2b0tA1 GLU 532 HA 0.00 0.18 0.87 -0.75 4.29 4.59 2b0tA1 GLU 532 HB2 0.01 -0.07 -0.05 -0.04 2.09 1.94 2b0tA1 GLU 532 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.99 2b0tA1 GLU 532 HG2 0.01 0.20 -0.15 -0.04 2.34 2.35 2b0tA1 GLU 532 HG3 0.00 -0.09 -0.02 -0.04 2.34 2.19 2b0tA1 ASP 533 H -0.01 0.17 0.18 -0.55 8.40 8.20 2b0tA1 ASP 533 HA -0.03 0.25 1.01 -0.75 4.63 5.11 2b0tA1 ASP 533 HB2 -0.02 -0.01 0.02 -0.04 2.71 2.66 2b0tA1 ASP 533 HB3 -0.03 0.08 0.09 -0.04 2.70 2.79 2b0tA1 THR 534 H -0.07 0.54 0.29 -0.55 8.28 8.49 2b0tA1 THR 534 HA -0.03 0.25 0.81 -0.75 4.39 4.67 2b0tA1 THR 534 HB -0.03 -0.08 -0.00 -0.04 4.32 4.16 2b0tA1 THR 534 HG23 0.02 0.00 -0.16 -0.04 1.22 1.04 2b0tA1 ILE 535 H -0.05 0.71 0.19 -0.55 8.25 8.55 2b0tA1 ILE 535 HA -0.11 0.10 0.55 -0.75 4.18 3.98 2b0tA1 ILE 535 HB -0.10 -0.04 0.06 -0.04 1.89 1.76 2b0tA1 ILE 535 HG12 -0.08 -0.04 -0.15 -0.04 1.49 1.18 2b0tA1 ILE 535 HG13 -0.06 0.03 -0.18 -0.04 1.21 0.97 2b0tA1 ILE 535 HG23 -0.15 -0.03 -0.34 -0.04 0.93 0.36 2b0tA1 ILE 535 HD13 -0.07 0.02 -0.29 -0.04 0.88 0.50 2b0tA1 SER 536 H -0.19 0.68 0.16 -0.55 8.46 8.57 2b0tA1 SER 536 HA 0.02 0.18 0.89 -0.75 4.49 4.83 2b0tA1 SER 536 HB2 -1.46 -0.14 -0.01 -0.04 3.95 2.30 2b0tA1 SER 536 HB3 -0.31 0.08 0.01 -0.04 3.93 3.67 2b0tA1 VAL 537 H -0.14 0.78 0.30 -0.55 8.24 8.62 2b0tA1 VAL 537 HA -0.20 0.25 0.94 -0.75 4.13 4.37 2b0tA1 VAL 537 HB -0.97 -0.09 0.08 -0.04 2.12 1.10 2b0tA1 VAL 537 HG13 -1.29 -0.00 -0.08 -0.04 0.97 -0.44 2b0tA1 VAL 537 HG23 -0.61 0.02 -0.19 -0.04 0.95 0.13 2b0tA1 THR 538 H 0.13 0.58 0.26 -0.55 8.28 8.70 2b0tA1 THR 538 HA 0.30 0.20 1.09 -0.75 4.39 5.22 2b0tA1 THR 538 HB -0.12 -0.25 0.09 -0.04 4.32 4.01 2b0tA1 THR 538 HG23 -0.73 0.03 -0.37 -0.04 1.22 0.11 2b0tA1 GLY 539 H 0.01 0.08 0.17 -0.55 8.43 8.15 2b0tA1 GLY 539 HA2 -0.38 0.20 0.62 -0.51 4.01 3.94 2b0tA1 GLY 539 HA3 -0.16 -0.05 0.39 -0.51 4.01 3.68 2b0tA1 ASN 540 H -0.26 0.13 0.16 -0.55 8.53 8.01 2b0tA1 ASN 540 HA -0.15 0.19 0.31 -0.75 4.76 4.36 2b0tA1 ASN 540 HB2 -0.24 0.03 0.13 -0.04 2.88 2.77 2b0tA1 ASN 540 HB3 -0.47 -0.18 0.06 -0.04 2.79 2.16 2b0tA1 ASN 540 HD21 0.07 0.03 0.06 -0.04 7.03 7.15 2b0tA1 ASN 540 HD22 -0.06 0.53 0.06 -0.04 7.74 8.23 2b0tA1 VAL 541 H -0.48 0.04 -0.02 -0.55 8.24 7.23 2b0tA1 VAL 541 HA -0.46 0.15 0.42 -0.75 4.13 3.49 2b0tA1 VAL 541 HB -0.88 -0.05 0.06 -0.04 2.12 1.22 2b0tA1 VAL 541 HG13 -0.97 0.02 -0.14 -0.04 0.97 -0.16 2b0tA1 VAL 541 HG23 -0.60 0.00 0.02 -0.04 0.95 0.34 2b0tA1 LEU 542 H -0.54 0.05 -0.21 -0.55 8.37 7.12 2b0tA1 LEU 542 HA -0.51 0.04 0.37 -0.75 4.35 3.49 2b0tA1 LEU 542 HB2 -0.23 -0.05 0.04 -0.04 1.64 1.36 2b0tA1 LEU 542 HB3 -0.29 0.13 -0.01 -0.04 1.64 1.43 2b0tA1 LEU 542 HG -0.48 -0.12 0.00 -0.04 1.64 1.00 2b0tA1 LEU 542 HD13 0.33 0.04 0.03 -0.04 0.93 1.29 2b0tA1 LEU 542 HD23 -0.17 0.01 -0.02 -0.04 0.89 0.67 2b0tA1 ARG 543 H -0.22 0.31 -0.57 -0.55 8.46 7.43 2b0tA1 ARG 543 HA -0.13 0.07 0.33 -0.75 4.34 3.86 2b0tA1 ARG 543 HB2 -0.09 -0.01 -0.07 -0.04 1.90 1.70 2b0tA1 ARG 543 HB3 -0.07 0.20 0.11 -0.04 1.80 2.00 2b0tA1 ARG 543 HG2 -0.02 0.02 -0.39 -0.04 1.67 1.24 2b0tA1 ARG 543 HG3 -0.04 0.00 -0.12 -0.04 1.67 1.47 2b0tA1 ARG 543 HD2 -0.02 0.04 -0.14 -0.04 3.22 3.06 2b0tA1 ARG 543 HD3 -0.03 -0.08 -0.24 -0.04 3.22 2.82 2b0tA1 ASP 544 H -0.04 0.40 -0.12 -0.55 8.40 8.09 2b0tA1 ASP 544 HA 0.07 0.08 0.34 -0.75 4.63 4.37 2b0tA1 ASP 544 HB2 0.28 0.05 0.12 -0.04 2.71 3.12 2b0tA1 ASP 544 HB3 0.21 0.02 0.12 -0.04 2.70 3.01 2b0tA1 TYR 545 H 0.03 0.31 -0.23 -0.55 8.29 7.84 2b0tA1 TYR 545 HA 0.06 0.07 0.58 -0.75 4.56 4.51 2b0tA1 TYR 545 HB2 -0.12 -0.01 0.11 -0.04 3.06 3.00 2b0tA1 TYR 545 HB3 -0.02 0.02 -0.06 -0.04 2.98 2.87 2b0tA1 TYR 545 HD2 0.00 0.02 -0.20 -0.04 7.15 6.93 2b0tA1 TYR 545 HE2 0.21 -0.05 -0.12 -0.04 6.85 6.85 2b0tA1 ASN 546 H -0.01 0.81 0.05 -0.55 8.53 8.84 2b0tA1 ASN 546 HA 0.09 -0.03 0.46 -0.75 4.76 4.53 2b0tA1 ASN 546 HB2 -0.16 0.11 0.13 -0.04 2.88 2.92 2b0tA1 ASN 546 HB3 -0.02 0.11 -0.02 -0.04 2.79 2.83 2b0tA1 ASN 546 HD21 -2.18 -0.08 -0.06 -0.04 7.03 4.67 2b0tA1 ASN 546 HD22 -0.91 0.09 -0.06 -0.04 7.74 6.82 2b0tA1 THR 547 H 0.03 0.45 -0.31 -0.55 8.28 7.90 2b0tA1 THR 547 HA 0.04 0.13 0.39 -0.75 4.39 4.20 2b0tA1 THR 547 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 2b0tA1 THR 547 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.14 2b0tA1 ASP 548 H 0.06 0.17 -0.70 -0.55 8.40 7.39 2b0tA1 ASP 548 HA 0.02 0.11 0.79 -0.75 4.63 4.79 2b0tA1 ASP 548 HB2 0.06 0.07 0.21 -0.04 2.71 3.01 2b0tA1 ASP 548 HB3 0.03 0.12 0.04 -0.04 2.70 2.84 2b0tA1 LEU 549 H 0.03 0.54 0.19 -0.55 8.37 8.58 2b0tA1 LEU 549 HA -0.04 0.00 0.32 -0.75 4.35 3.87 2b0tA1 LEU 549 HB2 -0.01 -0.05 0.07 -0.04 1.64 1.61 2b0tA1 LEU 549 HB3 -0.24 -0.02 0.16 -0.04 1.64 1.50 2b0tA1 LEU 549 HG -0.98 0.09 -0.32 -0.04 1.64 0.38 2b0tA1 LEU 549 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2b0tA1 LEU 549 HD23 -0.37 -0.03 -0.12 -0.04 0.89 0.33 2b0tA1 PHE 550 H -0.00 0.36 0.03 -0.55 8.34 8.18 2b0tA1 PHE 550 HA -0.06 0.05 0.47 -0.75 4.62 4.32 2b0tA1 PHE 550 HB2 -0.04 0.19 0.13 -0.04 3.15 3.39 2b0tA1 PHE 550 HB3 -0.05 -0.03 0.04 -0.04 3.06 2.97 2b0tA1 PHE 550 HD2 -0.09 0.11 0.04 -0.04 7.28 7.30 2b0tA1 PHE 550 HE2 0.02 -0.05 -0.06 -0.04 7.38 7.25 2b0tA1 PHE 550 HZ 0.31 -0.06 -0.06 -0.04 7.32 7.47 2b0tA1 PRO 551 HA 0.04 0.05 0.40 -0.51 4.44 4.42 2b0tA1 PRO 551 HB2 0.02 0.01 -0.07 -0.04 2.28 2.20 2b0tA1 PRO 551 HB3 0.02 0.03 0.05 -0.04 2.02 2.07 2b0tA1 PRO 551 HG2 0.04 0.25 -0.06 -0.04 2.03 2.21 2b0tA1 PRO 551 HG3 0.05 -0.03 -0.08 -0.04 2.03 1.93 2b0tA1 PRO 551 HD2 0.06 -0.00 -0.82 -0.04 3.68 2.88 2b0tA1 PRO 551 HD3 0.17 0.20 0.02 -0.04 3.65 3.99 2b0tA1 ILE 552 H 0.00 0.59 -0.39 -0.55 8.25 7.90 2b0tA1 ILE 552 HA -0.04 -0.12 0.18 -0.75 4.18 3.45 2b0tA1 ILE 552 HB 0.00 0.16 0.02 -0.04 1.89 2.03 2b0tA1 ILE 552 HG12 -0.01 -0.15 -0.21 -0.04 1.49 1.08 2b0tA1 ILE 552 HG13 0.00 0.13 -0.11 -0.04 1.21 1.19 2b0tA1 ILE 552 HG23 0.04 -0.00 -0.29 -0.04 0.93 0.63 2b0tA1 ILE 552 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 2b0tA1 LEU 553 H -0.01 0.39 -0.15 -0.55 8.37 8.05 2b0tA1 LEU 553 HA 0.15 0.06 0.42 -0.75 4.35 4.22 2b0tA1 LEU 553 HB2 -0.12 0.05 0.12 -0.04 1.64 1.65 2b0tA1 LEU 553 HB3 -0.15 -0.01 -0.03 -0.04 1.64 1.41 2b0tA1 LEU 553 HG -0.06 0.12 0.05 -0.04 1.64 1.70 2b0tA1 LEU 553 HD13 -0.36 -0.04 -0.09 -0.04 0.93 0.41 2b0tA1 LEU 553 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.94 2b0tA1 GLU 554 H 0.05 0.59 -0.08 -0.55 8.60 8.61 2b0tA1 GLU 554 HA 0.12 0.11 0.47 -0.75 4.29 4.23 2b0tA1 GLU 554 HB2 0.06 -0.08 0.06 -0.04 2.09 2.09 2b0tA1 GLU 554 HB3 0.06 0.03 -0.04 -0.04 1.99 2.01 2b0tA1 GLU 554 HG2 0.03 0.16 -0.02 -0.04 2.34 2.47 2b0tA1 GLU 554 HG3 0.06 0.01 0.03 -0.04 2.34 2.41 2b0tA1 LEU 555 H -0.02 0.58 -0.02 -0.55 8.37 8.37 2b0tA1 LEU 555 HA 0.01 0.26 1.00 -0.75 4.35 4.86 2b0tA1 LEU 555 HB2 -0.05 0.14 0.12 -0.04 1.64 1.81 2b0tA1 LEU 555 HB3 -0.01 -0.10 0.10 -0.04 1.64 1.59 2b0tA1 LEU 555 HG 0.02 -0.04 -0.03 -0.04 1.64 1.56 2b0tA1 LEU 555 HD13 0.01 -0.05 0.02 -0.04 0.93 0.87 2b0tA1 LEU 555 HD23 0.06 0.06 -0.32 -0.04 0.89 0.65 2b0tA1 GLY 556 H -0.31 0.43 -0.01 -0.55 8.43 7.99 2b0tA1 GLY 556 HA2 -0.32 0.15 0.39 -0.51 4.01 3.72 2b0tA1 GLY 556 HA3 -0.71 0.05 0.59 -0.51 4.01 3.43 2b0tA1 THR 557 H -0.12 0.36 -0.31 -0.55 8.28 7.66 2b0tA1 THR 557 HA -0.04 0.06 0.49 -0.75 4.39 4.15 2b0tA1 THR 557 HB -0.04 0.23 -0.16 -0.04 4.32 4.31 2b0tA1 THR 557 HG23 -0.05 0.04 -0.22 -0.04 1.22 0.96 2b0tA1 SER 558 H -0.02 0.13 0.09 -0.55 8.46 8.12 2b0tA1 SER 558 HA -0.01 0.27 0.71 -0.75 4.49 4.71 2b0tA1 SER 558 HB2 0.00 0.14 0.18 -0.04 3.95 4.23 2b0tA1 SER 558 HB3 0.00 0.09 0.07 -0.04 3.93 4.06 2b0tA1 ALA 559 H -0.03 0.04 -0.10 -0.55 8.40 7.76 2b0tA1 ALA 559 HA -0.03 0.04 0.43 -0.75 4.34 4.02 2b0tA1 ALA 559 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 2b0tA1 LYS 560 H -0.03 0.17 -0.34 -0.55 8.42 7.65 2b0tA1 LYS 560 HA -0.06 0.13 0.83 -0.75 4.32 4.47 2b0tA1 LYS 560 HB2 -0.02 0.08 0.12 -0.04 1.87 2.00 2b0tA1 LYS 560 HB3 -0.03 -0.00 0.03 -0.04 1.79 1.74 2b0tA1 LYS 560 HG2 -0.08 -0.04 -0.06 -0.04 1.46 1.24 2b0tA1 LYS 560 HG3 -0.06 -0.13 -0.20 -0.04 1.46 1.03 2b0tA1 LYS 560 HD2 -0.02 0.08 -0.03 -0.04 1.69 1.68 2b0tA1 LYS 560 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.60 2b0tA1 LYS 560 HE2 -0.06 -0.06 -0.05 -0.04 2.99 2.78 2b0tA1 LYS 560 HE3 -0.04 0.11 -0.03 -0.04 2.99 2.99 2b0tA1 MET 561 H -0.03 0.25 -0.03 -0.55 8.47 8.11 2b0tA1 MET 561 HA -0.01 0.22 0.99 -0.75 4.52 4.97 2b0tA1 MET 561 HB2 -0.01 -0.06 -0.13 -0.04 2.15 1.90 2b0tA1 MET 561 HB3 -0.01 0.07 -0.09 -0.04 2.03 1.96 2b0tA1 MET 561 HG2 -0.01 -0.06 -0.56 -0.04 2.63 1.96 2b0tA1 MET 561 HG3 -0.00 0.04 -0.09 -0.04 2.56 2.47 2b0tA1 MET 561 HE3 0.01 -0.00 -0.24 -0.04 2.10 1.82 2b0tA1 LEU 562 H 0.00 0.76 0.31 -0.55 8.37 8.89 2b0tA1 LEU 562 HA 0.01 0.08 0.66 -0.75 4.35 4.34 2b0tA1 LEU 562 HB2 0.01 -0.05 -0.01 -0.04 1.64 1.55 2b0tA1 LEU 562 HB3 0.01 -0.07 0.14 -0.04 1.64 1.68 2b0tA1 LEU 562 HG 0.05 0.02 -0.17 -0.04 1.64 1.50 2b0tA1 LEU 562 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 2b0tA1 LEU 562 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 2b0tA1 SER 563 H 0.02 0.28 0.10 -0.55 8.46 8.31 2b0tA1 SER 563 HA -0.00 0.19 1.02 -0.75 4.49 4.95 2b0tA1 SER 563 HB2 -0.01 -0.01 -0.23 -0.04 3.95 3.66 2b0tA1 SER 563 HB3 -0.01 0.14 0.13 -0.04 3.93 4.15 2b0tA1 VAL 564 H -0.00 0.73 0.29 -0.55 8.24 8.71 2b0tA1 VAL 564 HA -0.09 0.27 1.19 -0.75 4.13 4.74 2b0tA1 VAL 564 HB 0.02 0.02 0.10 -0.04 2.12 2.22 2b0tA1 VAL 564 HG13 -0.13 0.00 -0.19 -0.04 0.97 0.61 2b0tA1 VAL 564 HG23 0.22 -0.01 -0.18 -0.04 0.95 0.94 2b0tA1 VAL 565 H -0.28 0.69 0.26 -0.55 8.24 8.36 2b0tA1 VAL 565 HA -0.08 0.39 0.97 -0.75 4.13 4.65 2b0tA1 VAL 565 HB -0.16 -0.06 0.10 -0.04 2.12 1.96 2b0tA1 VAL 565 HG13 -0.08 0.01 -0.41 -0.04 0.97 0.45 2b0tA1 VAL 565 HG23 -0.08 -0.02 -0.27 -0.04 0.95 0.54 2b0tA1 PRO 566 HA -0.09 0.14 0.56 -0.51 4.44 4.55 2b0tA1 PRO 566 HB2 0.00 -0.09 0.09 -0.04 2.28 2.24 2b0tA1 PRO 566 HB3 0.01 0.12 0.03 -0.04 2.02 2.14 2b0tA1 PRO 566 HG2 0.01 -0.01 -0.06 -0.04 2.03 1.92 2b0tA1 PRO 566 HG3 -0.01 0.04 -0.07 -0.04 2.03 1.96 2b0tA1 PRO 566 HD2 -0.02 0.14 0.03 -0.04 3.68 3.80 2b0tA1 PRO 566 HD3 -0.05 0.15 -0.25 -0.04 3.65 3.46 2b0tA1 LEU 567 H -0.10 0.41 0.19 -0.55 8.37 8.32 2b0tA1 LEU 567 HA -0.05 0.17 0.39 -0.75 4.35 4.10 2b0tA1 LEU 567 HB2 -0.06 -0.08 -0.10 -0.04 1.64 1.36 2b0tA1 LEU 567 HB3 -0.05 0.15 0.13 -0.04 1.64 1.84 2b0tA1 LEU 567 HG -0.17 0.03 -0.10 -0.04 1.64 1.37 2b0tA1 LEU 567 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.61 2b0tA1 LEU 567 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.70 2b0tA1 MET 568 H -0.02 0.43 0.32 -0.55 8.47 8.65 2b0tA1 MET 568 HA 0.00 -0.00 0.39 -0.75 4.52 4.15 2b0tA1 MET 568 HB2 -0.00 -0.06 0.03 -0.04 2.15 2.07 2b0tA1 MET 568 HB3 -0.01 -0.01 0.15 -0.04 2.03 2.11 2b0tA1 MET 568 HG2 -0.02 0.11 0.17 -0.04 2.63 2.86 2b0tA1 MET 568 HG3 -0.01 -0.03 0.10 -0.04 2.56 2.58 2b0tA1 MET 568 HE3 -0.00 0.04 0.04 -0.04 2.10 2.14 2b0tA1 ALA 569 H -0.00 0.19 -0.16 -0.55 8.40 7.88 2b0tA1 ALA 569 HA 0.01 0.10 0.49 -0.75 4.34 4.19 2b0tA1 ALA 569 HB3 0.01 0.04 -0.28 -0.04 1.41 1.13 2b0tA1 GLY 570 H 0.02 0.48 -0.60 -0.55 8.43 7.79 2b0tA1 GLY 570 HA2 0.06 0.00 0.28 -0.51 4.01 3.85 2b0tA1 GLY 570 HA3 0.06 0.12 0.74 -0.51 4.01 4.42 2b0tA1 GLY 571 H 0.02 -0.06 -0.25 -0.55 8.43 7.59 2b0tA1 GLY 571 HA2 0.13 0.25 0.67 -0.51 4.01 4.55 2b0tA1 GLY 571 HA3 -0.02 0.01 0.39 -0.51 4.01 3.89 2b0tA1 GLY 572 H -0.31 0.68 0.27 -0.55 8.43 8.52 2b0tA1 GLY 572 HA2 -0.36 0.09 0.96 -0.51 4.01 4.19 2b0tA1 GLY 572 HA3 -0.62 0.02 0.26 -0.51 4.01 3.17 2b0tA1 LEU 573 H -0.56 0.49 0.23 -0.55 8.37 7.98 2b0tA1 LEU 573 HA -0.34 0.19 0.97 -0.75 4.35 4.43 2b0tA1 LEU 573 HB2 -0.20 0.06 0.02 -0.04 1.64 1.48 2b0tA1 LEU 573 HB3 -0.24 0.01 0.19 -0.04 1.64 1.55 2b0tA1 LEU 573 HG -0.16 -0.06 -0.33 -0.04 1.64 1.05 2b0tA1 LEU 573 HD13 -0.11 0.03 -0.08 -0.04 0.93 0.73 2b0tA1 LEU 573 HD23 -0.10 0.03 -0.23 -0.04 0.89 0.55 2b0tA1 PHE 574 H -0.12 0.83 0.33 -0.55 8.34 8.82 2b0tA1 PHE 574 HA -0.07 0.26 1.08 -0.75 4.62 5.13 2b0tA1 PHE 574 HB2 -0.12 -0.08 0.13 -0.04 3.15 3.04 2b0tA1 PHE 574 HB3 -0.08 0.01 0.03 -0.04 3.06 2.98 2b0tA1 PHE 574 HD2 -0.07 0.02 -0.21 -0.04 7.28 6.97 2b0tA1 PHE 574 HE2 -0.09 0.04 -0.16 -0.04 7.38 7.13 2b0tA1 PHE 574 HZ -0.11 0.07 -0.11 -0.04 7.32 7.13 2b0tA1 GLU 575 H -0.03 0.54 0.21 -0.55 8.60 8.77 2b0tA1 GLU 575 HA -0.07 0.15 0.80 -0.75 4.29 4.42 2b0tA1 GLU 575 HB2 -0.04 0.04 0.10 -0.04 2.09 2.15 2b0tA1 GLU 575 HB3 -0.04 0.01 -0.03 -0.04 1.99 1.89 2b0tA1 GLU 575 HG2 -0.07 -0.03 -0.10 -0.04 2.34 2.11 2b0tA1 GLU 575 HG3 -0.08 0.02 -0.15 -0.04 2.34 2.08 2b0tA1 THR 576 H -0.08 0.64 0.31 -0.55 8.28 8.60 2b0tA1 THR 576 HA -0.05 0.18 0.43 -0.75 4.39 4.19 2b0tA1 THR 576 HB -0.06 -0.19 -0.33 -0.04 4.32 3.71 2b0tA1 THR 576 HG23 -0.23 0.04 -0.12 -0.04 1.22 0.87 2b0tA1 GLY 577 H -0.02 0.27 -0.04 -0.55 8.43 8.11 2b0tA1 GLY 577 HA2 -0.03 0.19 0.52 -0.51 4.01 4.17 2b0tA1 GLY 577 HA3 -0.00 -0.04 0.34 -0.51 4.01 3.80 2b0tA1 ALA 578 H -0.02 0.16 0.19 -0.55 8.40 8.18 2b0tA1 ALA 578 HA -0.01 0.22 0.92 -0.75 4.34 4.72 2b0tA1 ALA 578 HB3 -0.02 0.01 0.03 -0.04 1.41 1.40 2b0tA1 GLY 579 H 0.01 -0.01 0.04 -0.55 8.43 7.92 2b0tA1 GLY 579 HA2 0.01 0.10 0.48 -0.51 4.01 4.09 2b0tA1 GLY 579 HA3 0.03 -0.01 0.41 -0.51 4.01 3.92 2b0tA1 GLY 580 H 0.06 0.03 0.14 -0.55 8.43 8.12 2b0tA1 GLY 580 HA2 0.05 0.33 0.76 -0.51 4.01 4.64 2b0tA1 GLY 580 HA3 0.04 -0.06 0.37 -0.51 4.01 3.85 2b0tA1 SER 581 H 0.01 0.14 -0.04 -0.55 8.46 8.03 2b0tA1 SER 581 HA -0.17 0.30 0.63 -0.75 4.49 4.50 2b0tA1 SER 581 HB2 -0.22 0.01 -0.07 -0.04 3.95 3.63 2b0tA1 SER 581 HB3 -0.14 0.15 -0.26 -0.04 3.93 3.64 2b0tA1 ALA 582 H 0.06 0.07 -0.49 -0.55 8.40 7.49 2b0tA1 ALA 582 HA -0.05 0.06 0.36 -0.75 4.34 3.96 2b0tA1 ALA 582 HB3 -0.38 0.04 -0.01 -0.04 1.41 1.02 2b0tA1 PRO 583 HA 0.08 0.08 0.50 -0.51 4.44 4.59 2b0tA1 PRO 583 HB2 0.08 0.11 0.01 -0.04 2.28 2.43 2b0tA1 PRO 583 HB3 0.12 0.02 0.08 -0.04 2.02 2.21 2b0tA1 PRO 583 HG2 0.03 0.03 0.11 -0.04 2.03 2.17 2b0tA1 PRO 583 HG3 0.04 0.10 0.06 -0.04 2.03 2.19 2b0tA1 PRO 583 HD2 0.01 0.11 0.18 -0.04 3.68 3.93 2b0tA1 PRO 583 HD3 0.03 0.08 0.01 -0.04 3.65 3.73 2b0tA1 LYS 584 H 0.05 0.14 -0.12 -0.55 8.42 7.93 2b0tA1 LYS 584 HA 0.09 0.10 0.41 -0.75 4.32 4.17 2b0tA1 LYS 584 HB2 0.14 -0.02 0.04 -0.04 1.87 1.99 2b0tA1 LYS 584 HB3 0.12 0.11 0.03 -0.04 1.79 2.01 2b0tA1 LYS 584 HG2 0.05 0.02 0.03 -0.04 1.46 1.52 2b0tA1 LYS 584 HG3 0.05 -0.06 0.05 -0.04 1.46 1.46 2b0tA1 LYS 584 HD2 0.06 0.06 0.01 -0.04 1.69 1.78 2b0tA1 LYS 584 HD3 0.04 0.04 0.01 -0.04 1.68 1.72 2b0tA1 LYS 584 HE2 0.06 -0.04 0.01 -0.04 2.99 2.98 2b0tA1 LYS 584 HE3 0.04 0.07 0.00 -0.04 2.99 3.06 2b0tA1 HIS 585 H 0.17 0.20 -0.36 -0.55 8.41 7.87 2b0tA1 HIS 585 HA 0.09 0.14 0.49 -0.75 4.63 4.60 2b0tA1 HIS 585 HB2 0.12 0.17 0.16 -0.04 3.26 3.68 2b0tA1 HIS 585 HB3 0.14 -0.08 0.05 -0.04 3.20 3.27 2b0tA1 HIS 585 HD2 0.10 -0.07 -0.15 -0.04 6.97 6.81 2b0tA1 HIS 585 HE1 0.06 0.04 -0.06 -0.04 7.75 7.75 2b0tA1 VAL 586 H 0.10 0.26 -0.08 -0.55 8.24 7.98 2b0tA1 VAL 586 HA 0.00 0.08 0.46 -0.75 4.13 3.92 2b0tA1 VAL 586 HB 0.08 0.13 0.20 -0.04 2.12 2.48 2b0tA1 VAL 586 HG13 -0.20 0.01 -0.05 -0.04 0.97 0.69 2b0tA1 VAL 586 HG23 -0.17 0.02 0.02 -0.04 0.95 0.78 2b0tA1 GLN 587 H 0.11 0.41 -0.10 -0.55 8.47 8.34 2b0tA1 GLN 587 HA 0.08 0.02 0.42 -0.75 4.36 4.12 2b0tA1 GLN 587 HB2 0.07 -0.03 0.12 -0.04 2.15 2.27 2b0tA1 GLN 587 HB3 0.07 0.21 0.17 -0.04 2.02 2.43 2b0tA1 GLN 587 HG2 0.04 0.03 -0.11 -0.04 2.40 2.32 2b0tA1 GLN 587 HG3 0.03 -0.02 0.05 -0.04 2.39 2.40 2b0tA1 GLN 587 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 2b0tA1 GLN 587 HE22 0.02 0.04 -0.05 -0.04 7.69 7.66 2b0tA1 GLN 588 H 0.09 0.36 -0.27 -0.55 8.47 8.10 2b0tA1 GLN 588 HA 0.05 0.04 0.47 -0.75 4.36 4.16 2b0tA1 GLN 588 HB2 0.07 -0.02 0.15 -0.04 2.15 2.31 2b0tA1 GLN 588 HB3 0.09 0.10 0.22 -0.04 2.02 2.39 2b0tA1 GLN 588 HG2 0.14 0.26 -0.08 -0.04 2.40 2.68 2b0tA1 GLN 588 HG3 0.07 -0.09 0.08 -0.04 2.39 2.41 2b0tA1 GLN 588 HE21 -0.06 0.43 0.08 -0.04 6.97 7.38 2b0tA1 GLN 588 HE22 -0.02 -0.10 0.02 -0.04 7.69 7.55 2b0tA1 VAL 589 H 0.05 0.31 -0.29 -0.55 8.24 7.76 2b0tA1 VAL 589 HA 0.04 -0.11 0.45 -0.75 4.13 3.74 2b0tA1 VAL 589 HB 0.00 0.12 0.17 -0.04 2.12 2.38 2b0tA1 VAL 589 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 2b0tA1 VAL 589 HG23 0.01 0.03 -0.14 -0.04 0.95 0.80 2b0tA1 GLN 590 H 0.03 0.45 -0.04 -0.55 8.47 8.36 2b0tA1 GLN 590 HA 0.01 0.11 0.50 -0.75 4.36 4.23 2b0tA1 GLN 590 HB2 0.03 0.09 0.15 -0.04 2.15 2.38 2b0tA1 GLN 590 HB3 0.03 -0.01 0.16 -0.04 2.02 2.15 2b0tA1 GLN 590 HG2 0.02 -0.07 0.06 -0.04 2.40 2.37 2b0tA1 GLN 590 HG3 0.05 0.37 0.09 -0.04 2.39 2.85 2b0tA1 GLN 590 HE21 0.13 -0.06 -0.00 -0.04 6.97 7.00 2b0tA1 GLN 590 HE22 0.07 -0.02 0.06 -0.04 7.69 7.76 2b0tA1 GLU 591 H 0.03 0.35 -0.23 -0.55 8.60 8.21 2b0tA1 GLU 591 HA 0.02 0.05 0.62 -0.75 4.29 4.23 2b0tA1 GLU 591 HB2 0.03 0.01 0.17 -0.04 2.09 2.26 2b0tA1 GLU 591 HB3 0.02 0.00 -0.04 -0.04 1.99 1.93 2b0tA1 GLU 591 HG2 0.01 -0.03 0.03 -0.04 2.34 2.32 2b0tA1 GLU 591 HG3 0.02 -0.03 0.01 -0.04 2.34 2.31 2b0tA1 GLU 592 H 0.04 0.54 -0.00 -0.55 8.60 8.63 2b0tA1 GLU 592 HA 0.02 0.24 0.29 -0.75 4.29 4.08 2b0tA1 GLU 592 HB2 0.03 -0.10 0.13 -0.04 2.09 2.10 2b0tA1 GLU 592 HB3 0.01 0.10 -0.09 -0.04 1.99 1.97 2b0tA1 GLU 592 HG2 0.03 -0.09 -0.02 -0.04 2.34 2.22 2b0tA1 GLU 592 HG3 0.06 0.00 -0.02 -0.04 2.34 2.34 2b0tA1 ASN 593 H 0.03 0.36 -0.01 -0.55 8.53 8.36 2b0tA1 ASN 593 HA 0.02 -0.02 0.41 -0.75 4.76 4.42 2b0tA1 ASN 593 HB2 0.02 0.17 -0.05 -0.04 2.88 2.97 2b0tA1 ASN 593 HB3 0.03 0.02 0.07 -0.04 2.79 2.87 2b0tA1 ASN 593 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 2b0tA1 ASN 593 HD22 0.02 0.55 0.01 -0.04 7.74 8.28 2b0tA1 HIS 594 H 0.10 0.23 -0.29 -0.55 8.41 7.91 2b0tA1 HIS 594 HA 0.01 0.18 0.82 -0.75 4.63 4.89 2b0tA1 HIS 594 HB2 0.00 0.06 -0.09 -0.04 3.26 3.19 2b0tA1 HIS 594 HB3 0.00 -0.04 -0.06 -0.04 3.20 3.06 2b0tA1 HIS 594 HD2 -0.03 -0.14 -0.40 -0.04 6.97 6.35 2b0tA1 HIS 594 HE1 -0.00 0.19 -0.45 -0.04 7.75 7.45 2b0tA1 LEU 595 H -0.29 0.19 0.08 -0.55 8.37 7.80 2b0tA1 LEU 595 HA -0.03 0.18 0.87 -0.75 4.35 4.61 2b0tA1 LEU 595 HB2 -0.03 0.09 0.00 -0.04 1.64 1.66 2b0tA1 LEU 595 HB3 -0.08 -0.07 0.21 -0.04 1.64 1.66 2b0tA1 LEU 595 HG 0.11 -0.08 -0.11 -0.04 1.64 1.52 2b0tA1 LEU 595 HD13 0.10 0.00 0.00 -0.04 0.93 0.99 2b0tA1 LEU 595 HD23 0.03 0.02 -0.05 -0.04 0.89 0.84 2b0tA1 ARG 596 H -0.08 0.17 0.12 -0.55 8.46 8.11 2b0tA1 ARG 596 HA -0.10 0.26 0.73 -0.75 4.34 4.49 2b0tA1 ARG 596 HB2 -0.05 0.07 -0.02 -0.04 1.90 1.86 2b0tA1 ARG 596 HB3 0.12 0.14 -0.00 -0.04 1.80 2.02 2b0tA1 ARG 596 HG2 -0.33 -0.06 0.05 -0.04 1.67 1.29 2b0tA1 ARG 596 HG3 -0.81 -0.09 -0.18 -0.04 1.67 0.55 2b0tA1 ARG 596 HD2 -0.09 0.01 -0.02 -0.04 3.22 3.09 2b0tA1 ARG 596 HD3 -0.03 0.17 0.05 -0.04 3.22 3.37 2b0tA1 TRP 597 H 0.20 -0.03 -0.26 -0.55 7.97 7.32 2b0tA1 TRP 597 HA 0.17 0.01 0.39 -0.75 4.62 4.43 2b0tA1 TRP 597 HB2 0.24 -0.07 0.01 -0.04 3.23 3.37 2b0tA1 TRP 597 HB3 0.05 0.01 -0.02 -0.04 3.23 3.23 2b0tA1 TRP 597 HD1 0.05 -0.03 -0.40 -0.04 7.22 6.79 2b0tA1 TRP 597 HE1 0.01 -0.01 -0.14 -0.04 10.20 10.02 2b0tA1 TRP 597 HE3 0.07 -0.06 -0.06 -0.04 7.59 7.51 2b0tA1 TRP 597 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 2b0tA1 TRP 597 HZ3 -0.11 -0.08 -0.09 -0.04 7.13 6.81 2b0tA1 TRP 597 HH2 -0.04 0.14 -0.00 -0.04 7.19 7.24 2b0tA1 ASP 598 H -0.65 0.10 0.18 -0.55 8.40 7.49 2b0tA1 ASP 598 HA -0.17 0.16 0.69 -0.75 4.63 4.56 2b0tA1 ASP 598 HB2 -0.23 0.17 0.13 -0.04 2.71 2.74 2b0tA1 ASP 598 HB3 -0.44 -0.05 0.21 -0.04 2.70 2.38 2b0tA1 SER 599 H -0.10 0.30 0.15 -0.55 8.46 8.26 2b0tA1 SER 599 HA -0.08 0.14 0.64 -0.75 4.49 4.44 2b0tA1 SER 599 HB2 -0.02 0.10 0.06 -0.04 3.95 4.05 2b0tA1 SER 599 HB3 -0.47 -0.03 0.10 -0.04 3.93 3.48 2b0tA1 LEU 600 H -0.29 0.12 -0.33 -0.55 8.37 7.33 2b0tA1 LEU 600 HA -0.17 0.08 0.31 -0.75 4.35 3.82 2b0tA1 LEU 600 HB2 -0.07 0.05 0.06 -0.04 1.64 1.64 2b0tA1 LEU 600 HB3 -0.15 -0.00 0.03 -0.04 1.64 1.47 2b0tA1 LEU 600 HG -0.04 -0.00 -0.26 -0.04 1.64 1.29 2b0tA1 LEU 600 HD13 0.10 -0.00 -0.02 -0.04 0.93 0.97 2b0tA1 LEU 600 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.74 2b0tA1 GLY 601 H -0.22 0.15 -0.27 -0.55 8.43 7.54 2b0tA1 GLY 601 HA2 -0.08 0.08 0.43 -0.51 4.01 3.93 2b0tA1 GLY 601 HA3 -0.11 0.30 0.39 -0.51 4.01 4.09 2b0tA1 GLU 602 H -0.21 0.27 -0.25 -0.55 8.60 7.86 2b0tA1 GLU 602 HA -0.09 0.04 0.47 -0.75 4.29 3.95 2b0tA1 GLU 602 HB2 -0.11 0.15 0.12 -0.04 2.09 2.21 2b0tA1 GLU 602 HB3 0.31 0.01 -0.03 -0.04 1.99 2.24 2b0tA1 GLU 602 HG2 0.05 0.02 -0.03 -0.04 2.34 2.34 2b0tA1 GLU 602 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.21 2b0tA1 PHE 603 H -0.37 0.40 -0.13 -0.55 8.34 7.69 2b0tA1 PHE 603 HA -0.07 0.04 0.33 -0.75 4.62 4.17 2b0tA1 PHE 603 HB2 -0.05 0.11 0.10 -0.04 3.15 3.26 2b0tA1 PHE 603 HB3 -0.13 0.02 -0.02 -0.04 3.06 2.89 2b0tA1 PHE 603 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.13 2b0tA1 PHE 603 HE2 0.03 -0.00 -0.12 -0.04 7.38 7.24 2b0tA1 PHE 603 HZ 0.32 0.00 -0.20 -0.04 7.32 7.40 2b0tA1 LEU 604 H 0.04 0.52 -0.13 -0.55 8.37 8.26 2b0tA1 LEU 604 HA 0.01 0.02 0.37 -0.75 4.35 4.00 2b0tA1 LEU 604 HB2 -0.02 0.14 0.12 -0.04 1.64 1.84 2b0tA1 LEU 604 HB3 -0.00 -0.05 -0.04 -0.04 1.64 1.51 2b0tA1 LEU 604 HG 0.03 0.20 0.01 -0.04 1.64 1.84 2b0tA1 LEU 604 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2b0tA1 LEU 604 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 2b0tA1 ALA 605 H -0.03 0.59 -0.13 -0.55 8.40 8.28 2b0tA1 ALA 605 HA -0.03 0.00 0.35 -0.75 4.34 3.91 2b0tA1 ALA 605 HB3 -0.05 0.03 -0.04 -0.04 1.41 1.30 2b0tA1 LEU 606 H -0.03 0.58 -0.28 -0.55 8.37 8.09 2b0tA1 LEU 606 HA -0.21 -0.01 0.35 -0.75 4.35 3.73 2b0tA1 LEU 606 HB2 0.15 0.01 0.06 -0.04 1.64 1.82 2b0tA1 LEU 606 HB3 -0.01 0.13 0.10 -0.04 1.64 1.83 2b0tA1 LEU 606 HG -0.19 0.00 -0.28 -0.04 1.64 1.13 2b0tA1 LEU 606 HD13 -0.36 -0.02 -0.04 -0.04 0.93 0.48 2b0tA1 LEU 606 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.89 2b0tA1 ALA 607 H -0.06 0.48 -0.23 -0.55 8.40 8.05 2b0tA1 ALA 607 HA 0.15 0.02 0.39 -0.75 4.34 4.15 2b0tA1 ALA 607 HB3 -0.02 0.04 0.06 -0.04 1.41 1.44 2b0tA1 GLU 608 H -0.12 0.41 -0.24 -0.55 8.60 8.11 2b0tA1 GLU 608 HA -0.05 0.04 0.41 -0.75 4.29 3.93 2b0tA1 GLU 608 HB2 -0.03 0.01 0.04 -0.04 2.09 2.08 2b0tA1 GLU 608 HB3 -0.18 0.12 0.05 -0.04 1.99 1.94 2b0tA1 GLU 608 HG2 0.18 -0.03 -0.11 -0.04 2.34 2.34 2b0tA1 GLU 608 HG3 0.13 -0.01 -0.18 -0.04 2.34 2.24 2b0tA1 SER 609 H -0.52 0.51 -0.24 -0.55 8.46 7.67 2b0tA1 SER 609 HA -1.43 0.01 0.32 -0.75 4.49 2.64 2b0tA1 SER 609 HB2 -0.66 0.00 -0.01 -0.04 3.95 3.25 2b0tA1 SER 609 HB3 -0.48 0.15 0.11 -0.04 3.93 3.67 2b0tA1 PHE 610 H -0.13 0.52 -0.23 -0.55 8.34 7.94 2b0tA1 PHE 610 HA 0.04 0.03 0.40 -0.75 4.62 4.34 2b0tA1 PHE 610 HB2 0.01 0.15 0.14 -0.04 3.15 3.41 2b0tA1 PHE 610 HB3 0.06 0.11 -0.02 -0.04 3.06 3.17 2b0tA1 PHE 610 HD2 0.09 -0.03 -0.09 -0.04 7.28 7.21 2b0tA1 PHE 610 HE2 0.33 -0.00 -0.11 -0.04 7.38 7.56 2b0tA1 PHE 610 HZ 0.37 0.00 -0.11 -0.04 7.32 7.54 2b0tA1 ARG 611 H 0.07 0.40 -0.30 -0.55 8.46 8.07 2b0tA1 ARG 611 HA 0.08 -0.02 0.40 -0.75 4.34 4.04 2b0tA1 ARG 611 HB2 0.04 0.13 0.12 -0.04 1.90 2.14 2b0tA1 ARG 611 HB3 0.05 -0.03 0.01 -0.04 1.80 1.79 2b0tA1 ARG 611 HG2 0.06 -0.07 -0.00 -0.04 1.67 1.62 2b0tA1 ARG 611 HG3 0.06 0.25 0.05 -0.04 1.67 2.00 2b0tA1 ARG 611 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.11 2b0tA1 ARG 611 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 2b0tA1 HIS 612 H 0.09 0.41 -0.40 -0.55 8.41 7.96 2b0tA1 HIS 612 HA 0.12 0.03 0.40 -0.75 4.63 4.42 2b0tA1 HIS 612 HB2 0.39 -0.05 0.04 -0.04 3.26 3.60 2b0tA1 HIS 612 HB3 0.10 0.26 0.14 -0.04 3.20 3.66 2b0tA1 HIS 612 HD2 0.14 -0.00 -0.18 -0.04 6.97 6.88 2b0tA1 HIS 612 HE1 0.07 0.41 0.06 -0.04 7.75 8.25 2b0tA1 GLU 613 H 0.17 0.37 -0.24 -0.55 8.60 8.35 2b0tA1 GLU 613 HA 0.01 0.06 0.37 -0.75 4.29 3.97 2b0tA1 GLU 613 HB2 0.19 0.16 0.15 -0.04 2.09 2.55 2b0tA1 GLU 613 HB3 0.12 -0.04 -0.01 -0.04 1.99 2.03 2b0tA1 GLU 613 HG2 0.22 0.15 0.03 -0.04 2.34 2.70 2b0tA1 GLU 613 HG3 0.22 -0.02 -0.06 -0.04 2.34 2.44 2b0tA1 LEU 614 H 0.07 0.42 -0.24 -0.55 8.37 8.08 2b0tA1 LEU 614 HA 0.03 0.00 0.36 -0.75 4.35 3.99 2b0tA1 LEU 614 HB2 0.04 -0.06 0.02 -0.04 1.64 1.61 2b0tA1 LEU 614 HB3 0.05 0.05 0.14 -0.04 1.64 1.84 2b0tA1 LEU 614 HG 0.02 0.07 -0.42 -0.04 1.64 1.26 2b0tA1 LEU 614 HD13 0.01 -0.05 -0.15 -0.04 0.93 0.71 2b0tA1 LEU 614 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 2b0tA1 ASN 615 H 0.00 0.71 -0.04 -0.55 8.53 8.66 2b0tA1 ASN 615 HA -0.00 0.05 0.45 -0.75 4.76 4.50 2b0tA1 ASN 615 HB2 0.00 0.09 0.10 -0.04 2.88 3.03 2b0tA1 ASN 615 HB3 0.01 -0.03 0.03 -0.04 2.79 2.75 2b0tA1 ASN 615 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.94 2b0tA1 ASN 615 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.68 2b0tA1 ASN 616 H -0.14 0.52 -0.14 -0.55 8.53 8.23 2b0tA1 ASN 616 HA -0.06 0.18 1.02 -0.75 4.76 5.15 2b0tA1 ASN 616 HB2 -0.56 0.13 0.07 -0.04 2.88 2.49 2b0tA1 ASN 616 HB3 -0.13 -0.00 0.08 -0.04 2.79 2.70 2b0tA1 ASN 616 HD21 0.01 -0.07 -0.11 -0.04 7.03 6.82 2b0tA1 ASN 616 HD22 -0.03 0.10 -0.11 -0.04 7.74 7.67 2b0tA1 ASN 617 H -0.07 0.32 -0.04 -0.55 8.53 8.20 2b0tA1 ASN 617 HA -0.01 0.18 0.89 -0.75 4.76 5.07 2b0tA1 ASN 617 HB2 0.02 0.04 0.15 -0.04 2.88 3.05 2b0tA1 ASN 617 HB3 0.02 -0.03 0.19 -0.04 2.79 2.93 2b0tA1 ASN 617 HD21 0.12 0.06 -0.09 -0.04 7.03 7.09 2b0tA1 ASN 617 HD22 0.08 -0.05 -0.02 -0.04 7.74 7.71 2b0tA1 GLY 618 H -0.01 0.15 -0.30 -0.55 8.43 7.72 2b0tA1 GLY 618 HA2 0.00 0.19 0.31 -0.51 4.01 4.00 2b0tA1 GLY 618 HA3 0.01 -0.05 0.31 -0.51 4.01 3.77 2b0tA1 ASN 619 H 0.02 0.50 -0.26 -0.55 8.53 8.25 2b0tA1 ASN 619 HA 0.02 0.10 0.64 -0.75 4.76 4.77 2b0tA1 ASN 619 HB2 0.05 0.20 -0.05 -0.04 2.88 3.04 2b0tA1 ASN 619 HB3 0.06 -0.14 -0.12 -0.04 2.79 2.55 2b0tA1 ASN 619 HD21 0.06 0.63 0.08 -0.04 7.03 7.76 2b0tA1 ASN 619 HD22 0.08 0.03 -0.03 -0.04 7.74 7.78 2b0tA1 THR 620 H 0.01 0.35 0.24 -0.55 8.28 8.33 2b0tA1 THR 620 HA 0.01 0.10 0.39 -0.75 4.39 4.13 2b0tA1 THR 620 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 2b0tA1 THR 620 HG23 0.01 0.07 0.06 -0.04 1.22 1.32 2b0tA1 LYS 621 H 0.00 0.19 -0.06 -0.55 8.42 8.00 2b0tA1 LYS 621 HA -0.02 0.04 0.45 -0.75 4.32 4.04 2b0tA1 LYS 621 HB2 -0.00 0.09 0.12 -0.04 1.87 2.04 2b0tA1 LYS 621 HB3 -0.02 0.08 0.03 -0.04 1.79 1.84 2b0tA1 LYS 621 HG2 -0.00 -0.08 0.06 -0.04 1.46 1.40 2b0tA1 LYS 621 HG3 -0.00 -0.05 0.07 -0.04 1.46 1.44 2b0tA1 LYS 621 HD2 0.00 0.05 0.05 -0.04 1.69 1.74 2b0tA1 LYS 621 HD3 -0.00 0.28 0.15 -0.04 1.68 2.07 2b0tA1 LYS 621 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.94 2b0tA1 LYS 621 HE3 -0.01 0.06 0.02 -0.04 2.99 3.03 2b0tA1 ALA 622 H 0.00 0.20 -0.42 -0.55 8.40 7.64 2b0tA1 ALA 622 HA -0.21 0.06 0.40 -0.75 4.34 3.83 2b0tA1 ALA 622 HB3 0.12 0.08 0.05 -0.04 1.41 1.61 2b0tA1 GLY 623 H 0.00 0.34 -0.32 -0.55 8.43 7.90 2b0tA1 GLY 623 HA2 0.03 0.04 0.39 -0.51 4.01 3.96 2b0tA1 GLY 623 HA3 0.02 0.11 0.27 -0.51 4.01 3.89 2b0tA1 VAL 624 H -0.02 0.36 -0.26 -0.55 8.24 7.77 2b0tA1 VAL 624 HA 0.00 0.02 0.44 -0.75 4.13 3.83 2b0tA1 VAL 624 HB -0.03 0.20 0.15 -0.04 2.12 2.40 2b0tA1 VAL 624 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.79 2b0tA1 VAL 624 HG23 -0.00 0.03 -0.01 -0.04 0.95 0.93 2b0tA1 LEU 625 H -0.11 0.48 -0.19 -0.55 8.37 8.01 2b0tA1 LEU 625 HA 0.06 0.04 0.38 -0.75 4.35 4.07 2b0tA1 LEU 625 HB2 -0.62 0.14 0.13 -0.04 1.64 1.24 2b0tA1 LEU 625 HB3 -0.36 -0.05 -0.07 -0.04 1.64 1.12 2b0tA1 LEU 625 HG -0.20 0.16 -0.02 -0.04 1.64 1.54 2b0tA1 LEU 625 HD13 -0.39 -0.01 -0.12 -0.04 0.93 0.37 2b0tA1 LEU 625 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.53 2b0tA1 ALA 626 H -0.03 0.48 -0.30 -0.55 8.40 8.00 2b0tA1 ALA 626 HA 0.15 -0.02 0.42 -0.75 4.34 4.13 2b0tA1 ALA 626 HB3 0.11 0.03 0.08 -0.04 1.41 1.59 2b0tA1 ASP 627 H 0.03 0.62 -0.11 -0.55 8.40 8.40 2b0tA1 ASP 627 HA 0.02 0.01 0.41 -0.75 4.63 4.32 2b0tA1 ASP 627 HB2 0.03 0.08 0.15 -0.04 2.71 2.92 2b0tA1 ASP 627 HB3 0.02 -0.05 0.01 -0.04 2.70 2.65 2b0tA1 ALA 628 H 0.10 0.53 -0.27 -0.55 8.40 8.21 2b0tA1 ALA 628 HA 0.09 0.01 0.42 -0.75 4.34 4.11 2b0tA1 ALA 628 HB3 0.26 0.05 0.02 -0.04 1.41 1.69 2b0tA1 LEU 629 H 0.03 0.54 -0.19 -0.55 8.37 8.20 2b0tA1 LEU 629 HA -0.90 0.00 0.44 -0.75 4.35 3.15 2b0tA1 LEU 629 HB2 -0.92 0.09 0.07 -0.04 1.64 0.84 2b0tA1 LEU 629 HB3 -0.22 0.10 0.14 -0.04 1.64 1.62 2b0tA1 LEU 629 HG -0.36 -0.03 -0.18 -0.04 1.64 1.04 2b0tA1 LEU 629 HD13 -1.23 -0.04 0.00 -0.04 0.93 -0.37 2b0tA1 LEU 629 HD23 -0.37 -0.00 -0.10 -0.04 0.89 0.38 2b0tA1 ASP 630 H -0.07 0.60 -0.19 -0.55 8.40 8.20 2b0tA1 ASP 630 HA -0.06 -0.05 0.36 -0.75 4.63 4.13 2b0tA1 ASP 630 HB2 -0.01 0.23 0.17 -0.04 2.71 3.05 2b0tA1 ASP 630 HB3 -0.01 -0.07 -0.03 -0.04 2.70 2.54 2b0tA1 LYS 631 H -0.02 0.47 -0.18 -0.55 8.42 8.13 2b0tA1 LYS 631 HA -0.02 0.01 0.40 -0.75 4.32 3.97 2b0tA1 LYS 631 HB2 0.02 0.13 0.14 -0.04 1.87 2.11 2b0tA1 LYS 631 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.72 2b0tA1 LYS 631 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 2b0tA1 LYS 631 HG3 0.00 -0.02 0.04 -0.04 1.46 1.45 2b0tA1 LYS 631 HD2 0.02 0.05 -0.05 -0.04 1.69 1.68 2b0tA1 LYS 631 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.61 2b0tA1 LYS 631 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 2b0tA1 LYS 631 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2b0tA1 ALA 632 H -0.05 0.52 -0.26 -0.55 8.40 8.07 2b0tA1 ALA 632 HA 0.07 0.02 0.34 -0.75 4.34 4.02 2b0tA1 ALA 632 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.39 2b0tA1 THR 633 H -0.11 0.61 -0.23 -0.55 8.28 8.00 2b0tA1 THR 633 HA -0.07 -0.03 0.40 -0.75 4.39 3.93 2b0tA1 THR 633 HB -0.04 0.15 0.10 -0.04 4.32 4.49 2b0tA1 THR 633 HG23 0.06 -0.04 -0.09 -0.04 1.22 1.11 2b0tA1 GLU 634 H -0.02 0.47 -0.21 -0.55 8.60 8.29 2b0tA1 GLU 634 HA 0.02 0.03 0.41 -0.75 4.29 4.00 2b0tA1 GLU 634 HB2 -0.01 0.16 0.15 -0.04 2.09 2.35 2b0tA1 GLU 634 HB3 0.02 0.00 -0.02 -0.04 1.99 1.95 2b0tA1 GLU 634 HG2 0.02 -0.13 0.04 -0.04 2.34 2.23 2b0tA1 GLU 634 HG3 0.00 0.09 -0.03 -0.04 2.34 2.36 2b0tA1 LYS 635 H -0.05 0.50 -0.21 -0.55 8.42 8.10 2b0tA1 LYS 635 HA -0.12 0.04 0.42 -0.75 4.32 3.91 2b0tA1 LYS 635 HB2 -0.28 0.08 0.11 -0.04 1.87 1.74 2b0tA1 LYS 635 HB3 -0.46 0.09 0.09 -0.04 1.79 1.47 2b0tA1 LYS 635 HG2 -1.11 -0.02 -0.11 -0.04 1.46 0.17 2b0tA1 LYS 635 HG3 -0.38 -0.02 0.03 -0.04 1.46 1.05 2b0tA1 LYS 635 HD2 -0.42 0.02 -0.01 -0.04 1.69 1.23 2b0tA1 LYS 635 HD3 -1.37 -0.01 -0.01 -0.04 1.68 0.24 2b0tA1 LYS 635 HE2 -0.58 -0.01 -0.04 -0.04 2.99 2.32 2b0tA1 LYS 635 HE3 -0.28 0.00 -0.03 -0.04 2.99 2.64 2b0tA1 LEU 636 H 0.10 0.55 -0.16 -0.55 8.37 8.32 2b0tA1 LEU 636 HA 0.32 0.03 0.31 -0.75 4.35 4.25 2b0tA1 LEU 636 HB2 0.13 0.08 0.05 -0.04 1.64 1.87 2b0tA1 LEU 636 HB3 0.05 0.08 0.08 -0.04 1.64 1.82 2b0tA1 LEU 636 HG 0.08 -0.11 -0.33 -0.04 1.64 1.24 2b0tA1 LEU 636 HD13 0.11 0.02 -0.06 -0.04 0.93 0.96 2b0tA1 LEU 636 HD23 0.12 -0.02 -0.12 -0.04 0.89 0.83 2b0tA1 LEU 637 H -0.01 0.55 -0.26 -0.55 8.37 8.09 2b0tA1 LEU 637 HA -0.20 -0.07 0.43 -0.75 4.35 3.75 2b0tA1 LEU 637 HB2 -0.07 0.18 0.12 -0.04 1.64 1.83 2b0tA1 LEU 637 HB3 -0.54 -0.00 0.02 -0.04 1.64 1.07 2b0tA1 LEU 637 HG -0.05 0.16 0.02 -0.04 1.64 1.73 2b0tA1 LEU 637 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.64 2b0tA1 LEU 637 HD23 -0.20 -0.04 -0.06 -0.04 0.89 0.54 2b0tA1 ASN 638 H 0.01 0.48 -0.14 -0.55 8.53 8.34 2b0tA1 ASN 638 HA 0.23 0.05 0.43 -0.75 4.76 4.72 2b0tA1 ASN 638 HB2 0.06 0.09 0.10 -0.04 2.88 3.09 2b0tA1 ASN 638 HB3 -0.01 0.02 0.12 -0.04 2.79 2.87 2b0tA1 ASN 638 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 2b0tA1 ASN 638 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.58 2b0tA1 GLU 639 H -0.01 0.51 -0.28 -0.55 8.60 8.28 2b0tA1 GLU 639 HA -0.03 0.14 0.68 -0.75 4.29 4.33 2b0tA1 GLU 639 HB2 0.00 0.07 0.06 -0.04 2.09 2.18 2b0tA1 GLU 639 HB3 -0.11 -0.06 0.11 -0.04 1.99 1.89 2b0tA1 GLU 639 HG2 -0.06 -0.00 -0.03 -0.04 2.34 2.20 2b0tA1 GLU 639 HG3 -0.07 0.01 -0.08 -0.04 2.34 2.16 2b0tA1 GLU 640 H -0.06 0.36 -0.66 -0.55 8.60 7.69 2b0tA1 GLU 640 HA -0.13 -0.02 0.33 -0.75 4.29 3.71 2b0tA1 GLU 640 HB2 -0.07 0.10 -0.21 -0.04 2.09 1.88 2b0tA1 GLU 640 HB3 -0.08 -0.09 0.20 -0.04 1.99 1.98 2b0tA1 GLU 640 HG2 -0.11 -0.02 0.04 -0.04 2.34 2.20 2b0tA1 GLU 640 HG3 -0.06 0.15 -0.11 -0.04 2.34 2.28 2b0tA1 LYS 641 H -0.04 0.63 -0.12 -0.55 8.42 8.34 2b0tA1 LYS 641 HA -0.05 0.22 0.72 -0.75 4.32 4.46 2b0tA1 LYS 641 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 2b0tA1 LYS 641 HB3 -0.01 -0.11 0.12 -0.04 1.79 1.75 2b0tA1 LYS 641 HG2 -0.22 0.18 -0.20 -0.04 1.46 1.18 2b0tA1 LYS 641 HG3 -0.13 0.01 -0.11 -0.04 1.46 1.19 2b0tA1 LYS 641 HD2 -0.73 -0.09 -0.02 -0.04 1.69 0.82 2b0tA1 LYS 641 HD3 -0.89 -0.04 -0.02 -0.04 1.68 0.69 2b0tA1 LYS 641 HE2 -0.64 0.01 -0.03 -0.04 2.99 2.28 2b0tA1 LYS 641 HE3 -2.47 -0.07 -0.02 -0.04 2.99 0.40 2b0tA1 SER 642 H -0.04 0.09 -0.46 -0.55 8.46 7.49 2b0tA1 SER 642 HA 0.06 -0.03 0.44 -0.75 4.49 4.20 2b0tA1 SER 642 HB2 -0.07 0.08 -0.08 -0.04 3.95 3.84 2b0tA1 SER 642 HB3 -0.05 -0.03 0.03 -0.04 3.93 3.84 2b0tA1 PRO 643 HA 0.03 0.11 0.15 -0.51 4.44 4.22 2b0tA1 PRO 643 HB2 -0.03 0.10 -0.14 -0.04 2.28 2.17 2b0tA1 PRO 643 HB3 -0.04 -0.03 0.01 -0.04 2.02 1.91 2b0tA1 PRO 643 HG2 -0.02 0.26 -0.17 -0.04 2.03 2.05 2b0tA1 PRO 643 HG3 -0.00 -0.00 -0.28 -0.04 2.03 1.70 2b0tA1 PRO 643 HD2 -0.05 0.01 0.10 -0.04 3.68 3.70 2b0tA1 PRO 643 HD3 0.04 0.02 0.16 -0.04 3.65 3.83 2b0tA1 SER 644 H 0.10 0.81 0.27 -0.55 8.46 9.09 2b0tA1 SER 644 HA 0.02 0.10 0.64 -0.75 4.49 4.50 2b0tA1 SER 644 HB2 0.03 0.05 0.11 -0.04 3.95 4.10 2b0tA1 SER 644 HB3 0.10 0.20 0.02 -0.04 3.93 4.20 2b0tA1 ARG 645 H -0.00 0.13 0.13 -0.55 8.46 8.16 2b0tA1 ARG 645 HA 0.06 0.10 0.58 -0.75 4.34 4.33 2b0tA1 ARG 645 HB2 -0.01 0.03 0.05 -0.04 1.90 1.92 2b0tA1 ARG 645 HB3 -0.03 0.01 0.06 -0.04 1.80 1.80 2b0tA1 ARG 645 HG2 -0.03 0.00 0.08 -0.04 1.67 1.68 2b0tA1 ARG 645 HG3 -0.02 -0.06 0.04 -0.04 1.67 1.59 2b0tA1 ARG 645 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.17 2b0tA1 ARG 645 HD3 -0.02 0.02 -0.08 -0.04 3.22 3.10 2b0tA1 LYS 646 H -0.11 0.04 -0.13 -0.55 8.42 7.67 2b0tA1 LYS 646 HA -0.24 0.14 0.83 -0.75 4.32 4.31 2b0tA1 LYS 646 HB2 -0.10 0.02 -0.01 -0.04 1.87 1.74 2b0tA1 LYS 646 HB3 -0.11 0.08 0.02 -0.04 1.79 1.74 2b0tA1 LYS 646 HG2 -0.07 0.02 -0.10 -0.04 1.46 1.27 2b0tA1 LYS 646 HG3 -0.06 -0.14 -0.03 -0.04 1.46 1.19 2b0tA1 LYS 646 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.62 2b0tA1 LYS 646 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2b0tA1 LYS 646 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 2b0tA1 LYS 646 HE3 -0.05 0.05 -0.04 -0.04 2.99 2.92 2b0tA1 VAL 647 H -0.23 0.09 0.13 -0.55 8.24 7.67 2b0tA1 VAL 647 HA -0.30 0.08 0.40 -0.75 4.13 3.56 2b0tA1 VAL 647 HB -0.07 -0.03 0.10 -0.04 2.12 2.07 2b0tA1 VAL 647 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 2b0tA1 VAL 647 HG23 -0.03 0.00 0.02 -0.04 0.95 0.90 2b0tA1 GLY 648 H 0.05 0.20 0.16 -0.55 8.43 8.29 2b0tA1 GLY 648 HA2 0.03 0.12 0.36 -0.51 4.01 4.00 2b0tA1 GLY 648 HA3 -0.00 0.09 0.59 -0.51 4.01 4.17 2b0tA1 GLU 649 H -0.00 0.23 -0.39 -0.55 8.60 7.89 2b0tA1 GLU 649 HA 0.04 0.17 0.86 -0.75 4.29 4.60 2b0tA1 GLU 649 HB2 0.02 0.10 -0.04 -0.04 2.09 2.13 2b0tA1 GLU 649 HB3 0.03 -0.07 0.11 -0.04 1.99 2.02 2b0tA1 GLU 649 HG2 -0.01 0.05 -0.40 -0.04 2.34 1.95 2b0tA1 GLU 649 HG3 -0.05 0.06 -0.29 -0.04 2.34 2.02 2b0tA1 ILE 650 H 0.07 0.13 0.12 -0.55 8.25 8.02 2b0tA1 ILE 650 HA 0.10 -0.00 0.35 -0.75 4.18 3.87 2b0tA1 ILE 650 HB 0.08 0.03 0.11 -0.04 1.89 2.06 2b0tA1 ILE 650 HG12 0.10 0.05 -0.28 -0.04 1.49 1.32 2b0tA1 ILE 650 HG13 0.17 -0.14 0.00 -0.04 1.21 1.20 2b0tA1 ILE 650 HG23 0.04 -0.01 0.02 -0.04 0.93 0.94 2b0tA1 ILE 650 HD13 0.14 0.02 -0.16 -0.04 0.88 0.84 2b0tA1 ASP 651 H 0.04 0.02 0.22 -0.55 8.40 8.13 2b0tA1 ASP 651 HA -0.09 0.26 0.93 -0.75 4.63 4.97 2b0tA1 ASP 651 HB2 -0.73 0.14 0.17 -0.04 2.71 2.25 2b0tA1 ASP 651 HB3 -0.48 0.21 -0.01 -0.04 2.70 2.38 2b0tA1 ASN 652 H -0.15 0.80 0.36 -0.55 8.53 8.99 2b0tA1 ASN 652 HA -0.07 0.06 0.45 -0.75 4.76 4.44 2b0tA1 ASN 652 HB2 0.03 0.10 0.10 -0.04 2.88 3.07 2b0tA1 ASN 652 HB3 -0.05 -0.08 0.16 -0.04 2.79 2.78 2b0tA1 ASN 652 HD21 0.36 -0.12 -0.06 -0.04 7.03 7.17 2b0tA1 ASN 652 HD22 0.15 0.50 0.11 -0.04 7.74 8.47 2b0tA1 ARG 653 H -0.08 0.12 -0.07 -0.55 8.46 7.89 2b0tA1 ARG 653 HA -0.04 0.08 0.46 -0.75 4.34 4.08 2b0tA1 ARG 653 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 2b0tA1 ARG 653 HB3 0.08 0.05 0.03 -0.04 1.80 1.92 2b0tA1 ARG 653 HG2 0.09 0.20 0.14 -0.04 1.67 2.05 2b0tA1 ARG 653 HG3 0.01 -0.18 0.08 -0.04 1.67 1.53 2b0tA1 ARG 653 HD2 0.05 0.04 0.03 -0.04 3.22 3.30 2b0tA1 ARG 653 HD3 0.03 0.04 0.09 -0.04 3.22 3.34 2b0tA1 GLY 654 H 0.03 0.08 -0.20 -0.55 8.43 7.79 2b0tA1 GLY 654 HA2 0.11 0.05 0.48 -0.51 4.01 4.14 2b0tA1 GLY 654 HA3 0.15 0.04 0.31 -0.51 4.01 4.01 2b0tA1 SER 655 H 0.08 0.51 -0.13 -0.55 8.46 8.38 2b0tA1 SER 655 HA 0.23 0.16 0.43 -0.75 4.49 4.56 2b0tA1 SER 655 HB2 0.23 -0.06 0.07 -0.04 3.95 4.15 2b0tA1 SER 655 HB3 0.11 0.08 0.02 -0.04 3.93 4.11 2b0tA1 HIS 656 H 0.15 0.41 -0.25 -0.55 8.41 8.17 2b0tA1 HIS 656 HA 0.17 -0.02 0.38 -0.75 4.63 4.41 2b0tA1 HIS 656 HB2 0.23 0.20 0.15 -0.04 3.26 3.80 2b0tA1 HIS 656 HB3 0.23 -0.01 -0.05 -0.04 3.20 3.32 2b0tA1 HIS 656 HD2 0.54 -0.07 -0.09 -0.04 6.97 7.30 2b0tA1 HIS 656 HE1 0.17 0.05 0.07 -0.04 7.75 7.99 2b0tA1 PHE 657 H 0.22 0.45 -0.15 -0.55 8.34 8.30 2b0tA1 PHE 657 HA -0.33 0.03 0.41 -0.75 4.62 3.97 2b0tA1 PHE 657 HB2 -0.69 -0.01 0.10 -0.04 3.15 2.51 2b0tA1 PHE 657 HB3 -0.44 0.15 0.20 -0.04 3.06 2.92 2b0tA1 PHE 657 HD2 -1.95 0.02 -0.03 -0.04 7.28 5.28 2b0tA1 PHE 657 HE2 -1.43 0.01 -0.02 -0.04 7.38 5.89 2b0tA1 PHE 657 HZ -0.63 0.14 0.04 -0.04 7.32 6.83 2b0tA1 TRP 658 H -0.05 0.57 -0.06 -0.55 7.97 7.88 2b0tA1 TRP 658 HA -0.92 0.00 0.43 -0.75 4.62 3.37 2b0tA1 TRP 658 HB2 -0.19 0.13 0.13 -0.04 3.23 3.26 2b0tA1 TRP 658 HB3 -0.61 -0.02 -0.01 -0.04 3.23 2.54 2b0tA1 TRP 658 HD1 0.05 0.12 -0.02 -0.04 7.22 7.34 2b0tA1 TRP 658 HE1 0.08 -0.03 0.01 -0.04 10.20 10.22 2b0tA1 TRP 658 HE3 -0.94 -0.04 0.03 -0.04 7.59 6.59 2b0tA1 TRP 658 HZ2 0.09 -0.00 -0.05 -0.04 7.44 7.44 2b0tA1 TRP 658 HZ3 0.09 0.00 -0.03 -0.04 7.13 7.15 2b0tA1 TRP 658 HH2 0.12 -0.02 -0.05 -0.04 7.19 7.19 2b0tA1 LEU 659 H -0.09 0.61 -0.21 -0.55 8.37 8.13 2b0tA1 LEU 659 HA -0.11 0.03 0.37 -0.75 4.35 3.89 2b0tA1 LEU 659 HB2 -0.45 0.01 0.05 -0.04 1.64 1.21 2b0tA1 LEU 659 HB3 -0.29 0.08 0.11 -0.04 1.64 1.50 2b0tA1 LEU 659 HG -0.32 -0.04 -0.20 -0.04 1.64 1.03 2b0tA1 LEU 659 HD13 -0.68 0.01 -0.14 -0.04 0.93 0.07 2b0tA1 LEU 659 HD23 -0.94 -0.01 -0.11 -0.04 0.89 -0.22 2b0tA1 THR 660 H -0.15 0.63 -0.18 -0.55 8.28 8.03 2b0tA1 THR 660 HA 0.04 -0.03 0.36 -0.75 4.39 4.01 2b0tA1 THR 660 HB -0.06 0.15 0.19 -0.04 4.32 4.56 2b0tA1 THR 660 HG23 0.25 -0.02 -0.10 -0.04 1.22 1.31 2b0tA1 LYS 661 H -0.60 0.62 -0.12 -0.55 8.42 7.76 2b0tA1 LYS 661 HA -0.15 0.00 0.40 -0.75 4.32 3.82 2b0tA1 LYS 661 HB2 -1.18 0.02 0.06 -0.04 1.87 0.74 2b0tA1 LYS 661 HB3 -0.70 0.09 0.14 -0.04 1.79 1.27 2b0tA1 LYS 661 HG2 0.03 -0.05 -0.21 -0.04 1.46 1.19 2b0tA1 LYS 661 HG3 -0.16 -0.03 -0.14 -0.04 1.46 1.09 2b0tA1 LYS 661 HD2 -0.36 -0.01 -0.05 -0.04 1.69 1.23 2b0tA1 LYS 661 HD3 0.28 0.02 -0.08 -0.04 1.68 1.86 2b0tA1 LYS 661 HE2 0.12 -0.00 -0.07 -0.04 2.99 3.00 2b0tA1 LYS 661 HE3 0.41 -0.01 -0.03 -0.04 2.99 3.32 2b0tA1 PHE 662 H -0.20 0.66 -0.08 -0.55 8.34 8.17 2b0tA1 PHE 662 HA 0.08 -0.00 0.42 -0.75 4.62 4.36 2b0tA1 PHE 662 HB2 0.02 0.11 0.18 -0.04 3.15 3.42 2b0tA1 PHE 662 HB3 0.04 -0.08 0.08 -0.04 3.06 3.06 2b0tA1 PHE 662 HD2 0.08 -0.02 -0.07 -0.04 7.28 7.23 2b0tA1 PHE 662 HE2 0.14 -0.01 -0.16 -0.04 7.38 7.31 2b0tA1 PHE 662 HZ -0.13 0.01 -0.06 -0.04 7.32 7.10 2b0tA1 TRP 663 H 0.28 0.60 -0.24 -0.55 7.97 8.06 2b0tA1 TRP 663 HA 0.01 0.04 0.38 -0.75 4.62 4.30 2b0tA1 TRP 663 HB2 -0.14 0.11 0.06 -0.04 3.23 3.22 2b0tA1 TRP 663 HB3 -0.10 0.09 0.09 -0.04 3.23 3.26 2b0tA1 TRP 663 HD1 -0.05 -0.06 -0.18 -0.04 7.22 6.89 2b0tA1 TRP 663 HE1 -0.07 0.18 0.04 -0.04 10.20 10.32 2b0tA1 TRP 663 HE3 -0.77 0.01 -0.11 -0.04 7.59 6.68 2b0tA1 TRP 663 HZ2 0.11 -0.01 -0.13 -0.04 7.44 7.37 2b0tA1 TRP 663 HZ3 -0.41 -0.04 -0.14 -0.04 7.13 6.51 2b0tA1 TRP 663 HH2 0.34 -0.00 -0.10 -0.04 7.19 7.38 2b0tA1 ALA 664 H 0.26 0.62 -0.10 -0.55 8.40 8.64 2b0tA1 ALA 664 HA -0.09 0.01 0.41 -0.75 4.34 3.92 2b0tA1 ALA 664 HB3 0.19 0.02 0.06 -0.04 1.41 1.64 2b0tA1 ASP 665 H 0.16 0.56 -0.18 -0.55 8.40 8.39 2b0tA1 ASP 665 HA 0.09 -0.00 0.36 -0.75 4.63 4.32 2b0tA1 ASP 665 HB2 0.18 0.15 0.18 -0.04 2.71 3.18 2b0tA1 ASP 665 HB3 0.10 -0.05 -0.04 -0.04 2.70 2.68 2b0tA1 GLU 666 H 0.14 0.58 -0.11 -0.55 8.60 8.67 2b0tA1 GLU 666 HA 0.05 -0.01 0.38 -0.75 4.29 3.96 2b0tA1 GLU 666 HB2 0.18 0.14 0.17 -0.04 2.09 2.53 2b0tA1 GLU 666 HB3 0.08 -0.10 0.05 -0.04 1.99 1.98 2b0tA1 GLU 666 HG2 0.11 0.25 0.09 -0.04 2.34 2.75 2b0tA1 GLU 666 HG3 0.08 -0.02 0.03 -0.04 2.34 2.38 2b0tA1 LEU 667 H -0.02 0.53 -0.26 -0.55 8.37 8.08 2b0tA1 LEU 667 HA -0.08 -0.05 0.42 -0.75 4.35 3.90 2b0tA1 LEU 667 HB2 -0.50 0.13 0.15 -0.04 1.64 1.38 2b0tA1 LEU 667 HB3 -0.51 -0.05 -0.06 -0.04 1.64 0.99 2b0tA1 LEU 667 HG -0.24 0.10 0.02 -0.04 1.64 1.48 2b0tA1 LEU 667 HD13 -1.80 -0.02 -0.09 -0.04 0.93 -1.02 2b0tA1 LEU 667 HD23 -0.21 -0.03 -0.09 -0.04 0.89 0.52 2b0tA1 ALA 668 H 0.03 0.56 -0.18 -0.55 8.40 8.27 2b0tA1 ALA 668 HA 0.06 0.09 0.56 -0.75 4.34 4.30 2b0tA1 ALA 668 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.39 2b0tA1 ALA 669 H 0.03 0.36 -0.23 -0.55 8.40 8.01 2b0tA1 ALA 669 HA 0.02 0.07 0.60 -0.75 4.34 4.28 2b0tA1 ALA 669 HB3 0.03 -0.04 0.04 -0.04 1.41 1.40 2b0tA1 GLN 670 H 0.02 0.43 -0.10 -0.55 8.47 8.27 2b0tA1 GLN 670 HA 0.01 -0.01 0.45 -0.75 4.36 4.07 2b0tA1 GLN 670 HB2 0.01 -0.24 0.10 -0.04 2.15 1.98 2b0tA1 GLN 670 HB3 0.01 0.08 0.11 -0.04 2.02 2.19 2b0tA1 GLN 670 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.33 2b0tA1 GLN 670 HG3 -0.00 0.34 0.16 -0.04 2.39 2.85 2b0tA1 GLN 670 HE21 0.01 0.16 0.06 -0.04 6.97 7.16 2b0tA1 GLN 670 HE22 0.01 0.55 0.05 -0.04 7.69 8.26 2b0tA1 THR 671 H 0.01 0.09 0.15 -0.55 8.28 7.98 2b0tA1 THR 671 HA 0.01 0.30 0.88 -0.75 4.39 4.82 2b0tA1 THR 671 HB 0.01 -0.03 0.14 -0.04 4.32 4.39 2b0tA1 THR 671 HG23 0.01 0.05 -0.09 -0.04 1.22 1.14 2b0tA1 GLU 672 H 0.01 0.09 -0.05 -0.55 8.60 8.10 2b0tA1 GLU 672 HA 0.00 0.14 0.53 -0.75 4.29 4.22 2b0tA1 GLU 672 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 2b0tA1 GLU 672 HB3 0.00 0.02 -0.05 -0.04 1.99 1.92 2b0tA1 GLU 672 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 2b0tA1 GLU 672 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2b0tA1 ASP 673 H 0.01 0.18 -0.26 -0.55 8.40 7.78 2b0tA1 ASP 673 HA 0.00 0.18 0.86 -0.75 4.63 4.92 2b0tA1 ASP 673 HB2 0.00 0.08 -0.12 -0.04 2.71 2.63 2b0tA1 ASP 673 HB3 0.00 0.03 0.14 -0.04 2.70 2.84 2b0tA1 ALA 674 H 0.00 0.25 0.02 -0.55 8.40 8.13 2b0tA1 ALA 674 HA 0.01 0.19 0.38 -0.75 4.34 4.16 2b0tA1 ALA 674 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 2b0tA1 ASP 675 H -0.00 0.06 -0.18 -0.55 8.40 7.73 2b0tA1 ASP 675 HA -0.02 0.12 0.45 -0.75 4.63 4.43 2b0tA1 ASP 675 HB2 -0.01 -0.06 0.10 -0.04 2.71 2.71 2b0tA1 ASP 675 HB3 -0.02 0.10 -0.01 -0.04 2.70 2.72 2b0tA1 LEU 676 H 0.01 0.04 -0.14 -0.55 8.37 7.74 2b0tA1 LEU 676 HA 0.06 0.09 0.42 -0.75 4.35 4.16 2b0tA1 LEU 676 HB2 0.03 -0.00 0.12 -0.04 1.64 1.75 2b0tA1 LEU 676 HB3 0.09 0.06 -0.03 -0.04 1.64 1.72 2b0tA1 LEU 676 HG 0.02 -0.07 0.06 -0.04 1.64 1.61 2b0tA1 LEU 676 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.87 2b0tA1 LEU 676 HD23 0.12 0.05 -0.01 -0.04 0.89 1.00 2b0tA1 ALA 677 H 0.03 0.44 -0.24 -0.55 8.40 8.08 2b0tA1 ALA 677 HA 0.06 0.25 0.39 -0.75 4.34 4.30 2b0tA1 ALA 677 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 2b0tA1 ALA 678 H 0.00 0.48 -0.19 -0.55 8.40 8.15 2b0tA1 ALA 678 HA -0.01 -0.01 0.48 -0.75 4.34 4.05 2b0tA1 ALA 678 HB3 -0.03 0.00 0.14 -0.04 1.41 1.49 2b0tA1 THR 679 H -0.05 0.48 -0.14 -0.55 8.28 8.01 2b0tA1 THR 679 HA -0.19 0.03 0.51 -0.75 4.39 3.98 2b0tA1 THR 679 HB -0.26 0.07 0.19 -0.04 4.32 4.27 2b0tA1 THR 679 HG23 -0.59 -0.01 -0.03 -0.04 1.22 0.54 2b0tA1 PHE 680 H 0.04 0.57 -0.13 -0.55 8.34 8.26 2b0tA1 PHE 680 HA -0.18 0.07 0.77 -0.75 4.62 4.53 2b0tA1 PHE 680 HB2 -0.12 0.16 -0.09 -0.04 3.15 3.06 2b0tA1 PHE 680 HB3 -0.14 -0.04 0.09 -0.04 3.06 2.93 2b0tA1 PHE 680 HD2 -0.33 0.08 0.01 -0.04 7.28 7.00 2b0tA1 PHE 680 HE2 -1.21 -0.03 -0.03 -0.04 7.38 6.07 2b0tA1 PHE 680 HZ -0.70 0.05 0.03 -0.04 7.32 6.66 2b0tA1 ALA 681 H 0.01 0.44 -0.16 -0.55 8.40 8.14 2b0tA1 ALA 681 HA 0.04 -0.00 0.45 -0.75 4.34 4.08 2b0tA1 ALA 681 HB3 0.00 0.06 0.13 -0.04 1.41 1.56 2b0tA1 PRO 682 HA -0.01 0.02 0.50 -0.51 4.44 4.43 2b0tA1 PRO 682 HB2 -0.05 0.01 -0.03 -0.04 2.28 2.17 2b0tA1 PRO 682 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 2b0tA1 PRO 682 HG2 -0.13 0.10 0.04 -0.04 2.03 2.00 2b0tA1 PRO 682 HG3 -0.10 0.07 0.07 -0.04 2.03 2.03 2b0tA1 PRO 682 HD2 -0.08 0.09 -0.37 -0.04 3.68 3.29 2b0tA1 PRO 682 HD3 -0.05 0.13 0.10 -0.04 3.65 3.79 2b0tA1 VAL 683 H -0.07 0.29 -0.32 -0.55 8.24 7.59 2b0tA1 VAL 683 HA -0.02 0.05 0.46 -0.75 4.13 3.87 2b0tA1 VAL 683 HB 0.01 0.09 0.15 -0.04 2.12 2.33 2b0tA1 VAL 683 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.82 2b0tA1 VAL 683 HG23 -0.29 0.06 0.05 -0.04 0.95 0.72 2b0tA1 ALA 684 H 0.06 0.80 -0.03 -0.55 8.40 8.69 2b0tA1 ALA 684 HA 0.08 -0.01 0.36 -0.75 4.34 4.01 2b0tA1 ALA 684 HB3 0.08 0.04 -0.07 -0.04 1.41 1.42 2b0tA1 GLU 685 H 0.03 0.56 -0.23 -0.55 8.60 8.41 2b0tA1 GLU 685 HA 0.04 -0.01 0.38 -0.75 4.29 3.94 2b0tA1 GLU 685 HB2 0.02 0.32 0.22 -0.04 2.09 2.61 2b0tA1 GLU 685 HB3 0.01 0.08 0.13 -0.04 1.99 2.17 2b0tA1 GLU 685 HG2 0.02 -0.02 0.04 -0.04 2.34 2.35 2b0tA1 GLU 685 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 2b0tA1 ALA 686 H 0.02 0.65 -0.17 -0.55 8.40 8.36 2b0tA1 ALA 686 HA 0.03 -0.04 0.41 -0.75 4.34 3.97 2b0tA1 ALA 686 HB3 0.03 0.03 0.13 -0.04 1.41 1.55 2b0tA1 LEU 687 H 0.06 0.70 -0.12 -0.55 8.37 8.46 2b0tA1 LEU 687 HA 0.11 -0.03 0.41 -0.75 4.35 4.09 2b0tA1 LEU 687 HB2 0.03 0.13 0.13 -0.04 1.64 1.89 2b0tA1 LEU 687 HB3 -0.08 -0.09 0.02 -0.04 1.64 1.45 2b0tA1 LEU 687 HG 0.12 0.15 0.02 -0.04 1.64 1.89 2b0tA1 LEU 687 HD13 0.10 -0.03 -0.18 -0.04 0.93 0.78 2b0tA1 LEU 687 HD23 0.27 -0.03 -0.03 -0.04 0.89 1.06 2b0tA1 ASN 688 H 0.05 0.57 -0.29 -0.55 8.53 8.32 2b0tA1 ASN 688 HA 0.08 0.01 0.49 -0.75 4.76 4.59 2b0tA1 ASN 688 HB2 0.07 0.14 0.11 -0.04 2.88 3.16 2b0tA1 ASN 688 HB3 0.06 0.10 0.16 -0.04 2.79 3.06 2b0tA1 ASN 688 HD21 0.08 -0.04 -0.05 -0.04 7.03 6.98 2b0tA1 ASN 688 HD22 0.06 0.03 -0.07 -0.04 7.74 7.71 2b0tA1 THR 689 H 0.04 0.56 0.04 -0.55 8.28 8.37 2b0tA1 THR 689 HA 0.04 0.05 0.48 -0.75 4.39 4.21 2b0tA1 THR 689 HB 0.02 -0.06 0.10 -0.04 4.32 4.34 2b0tA1 THR 689 HG23 0.03 0.12 0.08 -0.04 1.22 1.40 2b0tA1 GLY 690 H 0.02 0.45 -0.30 -0.55 8.43 8.07 2b0tA1 GLY 690 HA2 -0.02 0.07 0.64 -0.51 4.01 4.19 2b0tA1 GLY 690 HA3 -0.02 0.07 0.28 -0.51 4.01 3.82 2b0tA1 ALA 691 H 0.02 0.37 -0.41 -0.55 8.40 7.84 2b0tA1 ALA 691 HA -0.24 -0.01 0.39 -0.75 4.34 3.72 2b0tA1 ALA 691 HB3 0.03 0.07 0.12 -0.04 1.41 1.60 2b0tA1 ALA 692 H 0.03 0.26 -0.18 -0.55 8.40 7.96 2b0tA1 ALA 692 HA 0.09 0.07 0.42 -0.75 4.34 4.16 2b0tA1 ALA 692 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 2b0tA1 ASP 693 H -0.06 0.18 -0.23 -0.55 8.40 7.74 2b0tA1 ASP 693 HA -0.05 0.07 0.49 -0.75 4.63 4.39 2b0tA1 ASP 693 HB2 -0.06 0.09 0.14 -0.04 2.71 2.84 2b0tA1 ASP 693 HB3 -0.05 -0.04 0.01 -0.04 2.70 2.58 2b0tA1 ILE 694 H -0.27 0.77 -0.01 -0.55 8.25 8.19 2b0tA1 ILE 694 HA -0.25 -0.04 0.44 -0.75 4.18 3.58 2b0tA1 ILE 694 HB -1.12 0.12 0.10 -0.04 1.89 0.94 2b0tA1 ILE 694 HG12 -0.19 -0.19 -0.05 -0.04 1.49 1.02 2b0tA1 ILE 694 HG13 -0.23 0.14 0.02 -0.04 1.21 1.10 2b0tA1 ILE 694 HG23 -1.00 -0.02 -0.11 -0.04 0.93 -0.25 2b0tA1 ILE 694 HD13 -0.18 0.02 -0.18 -0.04 0.88 0.50 2b0tA1 ASP 695 H -0.41 0.72 -0.05 -0.55 8.40 8.12 2b0tA1 ASP 695 HA -0.20 -0.02 0.39 -0.75 4.63 4.04 2b0tA1 ASP 695 HB2 0.04 0.02 0.12 -0.04 2.71 2.85 2b0tA1 ASP 695 HB3 0.08 0.10 0.14 -0.04 2.70 2.98 2b0tA1 ALA 696 H -0.07 0.40 -0.29 -0.55 8.40 7.90 2b0tA1 ALA 696 HA 0.01 0.06 0.49 -0.75 4.34 4.14 2b0tA1 ALA 696 HB3 -0.01 0.03 0.13 -0.04 1.41 1.51 2b0tA1 ALA 697 H -0.08 0.55 -0.07 -0.55 8.40 8.25 2b0tA1 ALA 697 HA -0.02 0.02 0.47 -0.75 4.34 4.05 2b0tA1 ALA 697 HB3 -0.06 0.03 0.14 -0.04 1.41 1.48 2b0tA1 LEU 698 H -0.08 0.52 -0.27 -0.55 8.37 7.99 2b0tA1 LEU 698 HA -0.01 0.05 0.48 -0.75 4.35 4.12 2b0tA1 LEU 698 HB2 -0.06 0.14 0.08 -0.04 1.64 1.76 2b0tA1 LEU 698 HB3 0.00 -0.15 0.05 -0.04 1.64 1.50 2b0tA1 LEU 698 HG -0.14 0.13 0.01 -0.04 1.64 1.59 2b0tA1 LEU 698 HD13 -0.14 -0.03 -0.15 -0.04 0.93 0.56 2b0tA1 LEU 698 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.81 2b0tA1 LEU 699 H 0.00 0.34 -0.50 -0.55 8.37 7.66 2b0tA1 LEU 699 HA 0.05 0.08 0.72 -0.75 4.35 4.45 2b0tA1 LEU 699 HB2 0.02 0.12 0.17 -0.04 1.64 1.92 2b0tA1 LEU 699 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 2b0tA1 LEU 699 HG 0.06 0.16 -0.03 -0.04 1.64 1.79 2b0tA1 LEU 699 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 2b0tA1 LEU 699 HD23 0.07 0.02 -0.35 -0.04 0.89 0.59 2b0tA1 ALA 700 H 0.00 0.34 0.03 -0.55 8.40 8.23 2b0tA1 ALA 700 HA 0.01 0.05 0.44 -0.75 4.34 4.09 2b0tA1 ALA 700 HB3 0.00 0.00 0.13 -0.04 1.41 1.51 2b0tA1 VAL 701 H 0.01 0.29 -0.16 -0.55 8.24 7.83 2b0tA1 VAL 701 HA 0.01 -0.00 0.38 -0.75 4.13 3.76 2b0tA1 VAL 701 HB 0.01 -0.03 0.09 -0.04 2.12 2.16 2b0tA1 VAL 701 HG13 0.01 0.05 0.06 -0.04 0.97 1.05 2b0tA1 VAL 701 HG23 0.02 0.01 -0.10 -0.04 0.95 0.83 2b0tA1 GLN 702 H 0.03 0.16 -0.59 -0.55 8.47 7.52 2b0tA1 GLN 702 HA 0.04 0.17 0.55 -0.75 4.36 4.37 2b0tA1 GLN 702 HB2 0.06 0.09 0.11 -0.04 2.15 2.37 2b0tA1 GLN 702 HB3 0.09 -0.12 0.12 -0.04 2.02 2.07 2b0tA1 GLN 702 HG2 0.07 0.21 0.19 -0.04 2.40 2.84 2b0tA1 GLN 702 HG3 0.06 0.03 0.06 -0.04 2.39 2.50 2b0tA1 GLN 702 HE21 0.14 0.29 -0.00 -0.04 6.97 7.36 2b0tA1 GLN 702 HE22 0.07 0.33 0.21 -0.04 7.69 8.25 2b0tA1 GLY 703 H 0.04 0.71 0.14 -0.55 8.43 8.77 2b0tA1 GLY 703 HA2 0.01 -0.11 0.37 -0.51 4.01 3.78 2b0tA1 GLY 703 HA3 0.01 0.23 0.95 -0.51 4.01 4.69 2b0tA1 GLY 704 H 0.01 0.25 -0.10 -0.55 8.43 8.05 2b0tA1 GLY 704 HA2 0.01 0.21 1.04 -0.51 4.01 4.75 2b0tA1 GLY 704 HA3 0.01 -0.02 0.31 -0.51 4.01 3.79 2b0tA1 ALA 705 H 0.01 -0.00 0.18 -0.55 8.40 8.03 2b0tA1 ALA 705 HA 0.01 0.25 0.42 -0.75 4.34 4.27 2b0tA1 ALA 705 HB3 0.01 -0.04 0.13 -0.04 1.41 1.47 2b0tA1 THR 706 H 0.01 0.69 0.40 -0.55 8.28 8.83 2b0tA1 THR 706 HA 0.00 0.13 0.85 -0.75 4.39 4.62 2b0tA1 THR 706 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 2b0tA1 THR 706 HG23 -0.01 -0.04 -0.15 -0.04 1.22 0.97 2b0tA1 ASP 707 H -0.01 0.25 0.11 -0.55 8.40 8.20 2b0tA1 ASP 707 HA -0.00 0.12 0.99 -0.75 4.63 4.99 2b0tA1 ASP 707 HB2 -0.00 0.07 0.01 -0.04 2.71 2.75 2b0tA1 ASP 707 HB3 -0.00 0.07 0.16 -0.04 2.70 2.88 2b0tA1 LEU 708 H -0.01 0.21 0.15 -0.55 8.37 8.17 2b0tA1 LEU 708 HA -0.06 0.20 0.53 -0.75 4.35 4.27 2b0tA1 LEU 708 HB2 -0.05 0.14 0.13 -0.04 1.64 1.82 2b0tA1 LEU 708 HB3 -0.11 -0.04 0.07 -0.04 1.64 1.52 2b0tA1 LEU 708 HG -0.04 0.03 -0.11 -0.04 1.64 1.48 2b0tA1 LEU 708 HD13 -0.11 -0.00 0.00 -0.04 0.93 0.78 2b0tA1 LEU 708 HD23 -0.09 0.02 -0.14 -0.04 0.89 0.64 2b0tA1 GLY 709 H -0.01 0.08 -0.17 -0.55 8.43 7.79 2b0tA1 GLY 709 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 2b0tA1 GLY 709 HA3 -0.01 0.06 0.51 -0.51 4.01 4.06 2b0tA1 GLY 710 H 0.00 0.16 -0.17 -0.55 8.43 7.88 2b0tA1 GLY 710 HA2 0.05 0.06 0.20 -0.51 4.01 3.81 2b0tA1 GLY 710 HA3 0.03 0.27 0.31 -0.51 4.01 4.11 2b0tA1 TYR 711 H 0.09 -0.04 -0.02 -0.55 8.29 7.77 2b0tA1 TYR 711 HA -0.15 0.25 0.84 -0.75 4.56 4.74 2b0tA1 TYR 711 HB2 -0.14 0.08 -0.14 -0.04 3.06 2.81 2b0tA1 TYR 711 HB3 -0.30 -0.09 0.09 -0.04 2.98 2.65 2b0tA1 TYR 711 HD2 -0.98 0.03 -0.09 -0.04 7.15 6.07 2b0tA1 TYR 711 HE2 -0.29 -0.02 -0.03 -0.04 6.85 6.48 2b0tA1 TYR 712 H 0.17 0.13 0.15 -0.55 8.29 8.20 2b0tA1 TYR 712 HA -0.01 0.07 0.69 -0.75 4.56 4.56 2b0tA1 TYR 712 HB2 0.06 0.08 0.12 -0.04 3.06 3.28 2b0tA1 TYR 712 HB3 0.03 -0.06 0.12 -0.04 2.98 3.03 2b0tA1 TYR 712 HD2 0.08 -0.00 0.01 -0.04 7.15 7.20 2b0tA1 TYR 712 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.81 2b0tA1 SER 713 H 0.10 -0.16 -0.18 -0.55 8.46 7.67 2b0tA1 SER 713 HA 0.03 0.21 0.72 -0.75 4.49 4.70 2b0tA1 SER 713 HB2 0.06 -0.06 -0.13 -0.04 3.95 3.78 2b0tA1 SER 713 HB3 0.09 -0.02 0.08 -0.04 3.93 4.04 2b0tA1 PRO 714 HA -0.03 0.01 -0.04 -0.51 4.44 3.87 2b0tA1 PRO 714 HB2 -0.14 0.14 -0.13 -0.04 2.28 2.11 2b0tA1 PRO 714 HB3 -0.14 -0.00 -0.22 -0.04 2.02 1.61 2b0tA1 PRO 714 HG2 -0.11 0.04 -0.21 -0.04 2.03 1.70 2b0tA1 PRO 714 HG3 -0.17 0.02 -0.15 -0.04 2.03 1.69 2b0tA1 PRO 714 HD2 -0.04 0.16 -0.23 -0.04 3.68 3.53 2b0tA1 PRO 714 HD3 -0.11 0.20 -0.56 -0.04 3.65 3.14 2b0tA1 ASN 715 H -0.04 0.56 0.21 -0.55 8.53 8.72 2b0tA1 ASN 715 HA 0.01 0.13 0.64 -0.75 4.76 4.78 2b0tA1 ASN 715 HB2 0.00 0.15 0.17 -0.04 2.88 3.16 2b0tA1 ASN 715 HB3 -0.02 0.03 0.16 -0.04 2.79 2.92 2b0tA1 ASN 715 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2b0tA1 ASN 715 HD22 0.02 0.13 0.09 -0.04 7.74 7.93 2b0tA1 GLU 716 H 0.03 0.24 0.17 -0.55 8.60 8.49 2b0tA1 GLU 716 HA 0.04 0.07 0.31 -0.75 4.29 3.96 2b0tA1 GLU 716 HB2 0.08 0.07 0.14 -0.04 2.09 2.33 2b0tA1 GLU 716 HB3 0.05 -0.03 0.11 -0.04 1.99 2.08 2b0tA1 GLU 716 HG2 0.08 0.04 -0.02 -0.04 2.34 2.40 2b0tA1 GLU 716 HG3 0.13 0.00 -0.14 -0.04 2.34 2.29 2b0tA1 GLU 717 H 0.02 0.10 -0.13 -0.55 8.60 8.04 2b0tA1 GLU 717 HA 0.03 0.13 0.45 -0.75 4.29 4.15 2b0tA1 GLU 717 HB2 0.01 -0.03 0.05 -0.04 2.09 2.07 2b0tA1 GLU 717 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 2b0tA1 GLU 717 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 2b0tA1 GLU 717 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 2b0tA1 LYS 718 H -0.02 0.08 -0.23 -0.55 8.42 7.70 2b0tA1 LYS 718 HA -0.02 0.10 0.48 -0.75 4.32 4.12 2b0tA1 LYS 718 HB2 -0.04 0.08 0.06 -0.04 1.87 1.92 2b0tA1 LYS 718 HB3 -0.04 0.13 0.02 -0.04 1.79 1.87 2b0tA1 LYS 718 HG2 -0.01 0.04 0.01 -0.04 1.46 1.45 2b0tA1 LYS 718 HG3 -0.01 -0.10 -0.02 -0.04 1.46 1.29 2b0tA1 LYS 718 HD2 -0.02 -0.07 -0.22 -0.04 1.69 1.34 2b0tA1 LYS 718 HD3 -0.02 0.22 -0.11 -0.04 1.68 1.73 2b0tA1 LYS 718 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 2b0tA1 LYS 718 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2b0tA1 LEU 719 H -0.12 0.53 -0.14 -0.55 8.37 8.10 2b0tA1 LEU 719 HA -0.18 0.01 0.36 -0.75 4.35 3.78 2b0tA1 LEU 719 HB2 -0.46 0.11 0.05 -0.04 1.64 1.29 2b0tA1 LEU 719 HB3 -0.97 -0.01 -0.12 -0.04 1.64 0.50 2b0tA1 LEU 719 HG -0.27 0.12 -0.18 -0.04 1.64 1.26 2b0tA1 LEU 719 HD13 -0.71 -0.01 -0.20 -0.04 0.93 -0.03 2b0tA1 LEU 719 HD23 -0.27 -0.02 -0.07 -0.04 0.89 0.48 2b0tA1 THR 720 H -0.00 0.44 -0.17 -0.55 8.28 8.00 2b0tA1 THR 720 HA 0.19 0.06 0.36 -0.75 4.39 4.24 2b0tA1 THR 720 HB 0.06 0.05 0.12 -0.04 4.32 4.51 2b0tA1 THR 720 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 2b0tA1 ASN 721 H 0.01 0.41 -0.23 -0.55 8.53 8.17 2b0tA1 ASN 721 HA 0.01 0.06 0.29 -0.75 4.76 4.38 2b0tA1 ASN 721 HB2 0.00 0.06 0.13 -0.04 2.88 3.03 2b0tA1 ASN 721 HB3 -0.01 0.05 0.09 -0.04 2.79 2.89 2b0tA1 ASN 721 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 2b0tA1 ASN 721 HD22 -0.00 0.01 -0.10 -0.04 7.74 7.61 2b0tA1 ILE 722 H -0.02 0.43 -0.29 -0.55 8.25 7.82 2b0tA1 ILE 722 HA -0.00 0.07 0.47 -0.75 4.18 3.96 2b0tA1 ILE 722 HB -0.05 0.02 0.12 -0.04 1.89 1.94 2b0tA1 ILE 722 HG12 -0.02 -0.02 -0.01 -0.04 1.49 1.40 2b0tA1 ILE 722 HG13 -0.02 0.11 0.05 -0.04 1.21 1.30 2b0tA1 ILE 722 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 2b0tA1 ILE 722 HD13 -0.04 -0.04 -0.20 -0.04 0.88 0.55 2b0tA1 MET 723 H 0.01 0.66 -0.08 -0.55 8.47 8.52 2b0tA1 MET 723 HA 0.04 0.03 0.56 -0.75 4.52 4.40 2b0tA1 MET 723 HB2 0.11 0.10 -0.06 -0.04 2.15 2.26 2b0tA1 MET 723 HB3 0.12 -0.10 -0.08 -0.04 2.03 1.92 2b0tA1 MET 723 HG2 -0.05 0.09 0.03 -0.04 2.63 2.66 2b0tA1 MET 723 HG3 0.04 0.08 0.03 -0.04 2.56 2.67 2b0tA1 MET 723 HE3 0.05 -0.01 -0.16 -0.04 2.10 1.94 2b0tA1 ARG 724 H 0.04 0.47 -0.38 -0.55 8.46 8.04 2b0tA1 ARG 724 HA 0.06 0.07 0.77 -0.75 4.34 4.49 2b0tA1 ARG 724 HB2 0.02 0.06 0.15 -0.04 1.90 2.09 2b0tA1 ARG 724 HB3 -0.01 -0.12 0.12 -0.04 1.80 1.75 2b0tA1 ARG 724 HG2 0.04 0.05 -0.15 -0.04 1.67 1.57 2b0tA1 ARG 724 HG3 0.07 -0.01 -0.15 -0.04 1.67 1.54 2b0tA1 ARG 724 HD2 -0.02 0.16 0.08 -0.04 3.22 3.40 2b0tA1 ARG 724 HD3 -0.01 -0.09 0.02 -0.04 3.22 3.09 2b0tA1 PRO 725 HA 0.02 0.15 0.54 -0.51 4.44 4.64 2b0tA1 PRO 725 HB2 0.02 -0.06 0.07 -0.04 2.28 2.26 2b0tA1 PRO 725 HB3 0.02 0.20 0.13 -0.04 2.02 2.33 2b0tA1 PRO 725 HG2 0.04 -0.09 -0.06 -0.04 2.03 1.88 2b0tA1 PRO 725 HG3 0.03 0.09 0.03 -0.04 2.03 2.13 2b0tA1 PRO 725 HD2 0.07 0.06 -0.15 -0.04 3.68 3.61 2b0tA1 PRO 725 HD3 0.04 0.29 -0.49 -0.04 3.65 3.45 2b0tA1 VAL 726 H 0.07 0.15 -0.28 -0.55 8.24 7.63 2b0tA1 VAL 726 HA 0.02 0.22 0.99 -0.75 4.13 4.61 2b0tA1 VAL 726 HB 0.12 -0.02 0.15 -0.04 2.12 2.32 2b0tA1 VAL 726 HG13 -0.02 -0.07 -0.03 -0.04 0.97 0.81 2b0tA1 VAL 726 HG23 -0.01 0.06 -0.14 -0.04 0.95 0.82 2b0tA1 ALA 727 H 0.01 0.31 0.12 -0.55 8.40 8.30 2b0tA1 ALA 727 HA 0.01 0.10 0.32 -0.75 4.34 4.01 2b0tA1 ALA 727 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 2b0tA1 GLN 728 H 0.02 0.09 -0.22 -0.55 8.47 7.82 2b0tA1 GLN 728 HA 0.02 0.09 0.34 -0.75 4.36 4.07 2b0tA1 GLN 728 HB2 -0.00 0.01 0.06 -0.04 2.15 2.17 2b0tA1 GLN 728 HB3 -0.01 -0.03 0.00 -0.04 2.02 1.95 2b0tA1 GLN 728 HG2 0.01 0.04 -0.18 -0.04 2.40 2.24 2b0tA1 GLN 728 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 2b0tA1 GLN 728 HE21 -0.03 -0.02 0.04 -0.04 6.97 6.92 2b0tA1 GLN 728 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.68 2b0tA1 PHE 729 H 0.15 0.15 -0.28 -0.55 8.34 7.81 2b0tA1 PHE 729 HA 0.02 0.09 0.48 -0.75 4.62 4.46 2b0tA1 PHE 729 HB2 -0.09 -0.05 0.07 -0.04 3.15 3.03 2b0tA1 PHE 729 HB3 -0.02 0.12 0.15 -0.04 3.06 3.27 2b0tA1 PHE 729 HD2 0.09 -0.01 0.03 -0.04 7.28 7.35 2b0tA1 PHE 729 HE2 0.13 0.02 -0.05 -0.04 7.38 7.45 2b0tA1 PHE 729 HZ 0.09 0.04 -0.09 -0.04 7.32 7.32 2b0tA1 ASN 730 H 0.02 0.54 0.02 -0.55 8.53 8.58 2b0tA1 ASN 730 HA -0.27 0.03 0.31 -0.75 4.76 4.07 2b0tA1 ASN 730 HB2 -0.03 0.02 0.03 -0.04 2.88 2.85 2b0tA1 ASN 730 HB3 -0.08 -0.01 0.01 -0.04 2.79 2.67 2b0tA1 ASN 730 HD21 0.00 0.37 -0.27 -0.04 7.03 7.09 2b0tA1 ASN 730 HD22 -0.01 -0.09 -0.17 -0.04 7.74 7.42 2b0tA1 GLU 731 H 0.00 0.58 -0.32 -0.55 8.60 8.31 2b0tA1 GLU 731 HA -0.03 0.02 0.42 -0.75 4.29 3.95 2b0tA1 GLU 731 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 2b0tA1 GLU 731 HB3 0.01 0.09 0.03 -0.04 1.99 2.08 2b0tA1 GLU 731 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.22 2b0tA1 GLU 731 HG3 -0.01 0.02 -0.15 -0.04 2.34 2.16 2b0tA1 ILE 732 H 0.04 0.37 -0.23 -0.55 8.25 7.88 2b0tA1 ILE 732 HA 0.01 0.04 0.45 -0.75 4.18 3.93 2b0tA1 ILE 732 HB 0.18 0.09 0.15 -0.04 1.89 2.26 2b0tA1 ILE 732 HG12 0.05 -0.06 0.01 -0.04 1.49 1.45 2b0tA1 ILE 732 HG13 0.08 0.29 0.15 -0.04 1.21 1.68 2b0tA1 ILE 732 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 2b0tA1 ILE 732 HD13 0.12 -0.04 -0.18 -0.04 0.88 0.74 2b0tA1 VAL 733 H -0.05 0.41 -0.14 -0.55 8.24 7.90 2b0tA1 VAL 733 HA -0.00 0.03 0.37 -0.75 4.13 3.77 2b0tA1 VAL 733 HB -0.19 0.09 0.09 -0.04 2.12 2.07 2b0tA1 VAL 733 HG13 -0.06 -0.02 -0.21 -0.04 0.97 0.64 2b0tA1 VAL 733 HG23 -0.27 0.02 -0.03 -0.04 0.95 0.63 2b0tA1 ASP 734 H -0.07 0.64 -0.04 -0.55 8.40 8.39 2b0tA1 ASP 734 HA -0.06 0.02 0.37 -0.75 4.63 4.21 2b0tA1 ASP 734 HB2 -0.05 0.02 0.07 -0.04 2.71 2.72 2b0tA1 ASP 734 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.57 2b0tA1 ALA 735 H -0.05 0.38 -0.41 -0.55 8.40 7.77 2b0tA1 ALA 735 HA -0.06 -0.02 0.41 -0.75 4.34 3.92 2b0tA1 ALA 735 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 2b0tA1 LEU 736 H -0.10 0.32 -0.44 -0.55 8.37 7.60 2b0tA1 LEU 736 HA -0.21 0.02 0.19 -0.75 4.35 3.60 2b0tA1 LEU 736 HB2 -0.15 0.16 0.12 -0.04 1.64 1.74 2b0tA1 LEU 736 HB3 -0.17 0.00 0.05 -0.04 1.64 1.48 2b0tA1 LEU 736 HG -0.41 -0.04 -0.01 -0.04 1.64 1.14 2b0tA1 LEU 736 HD13 -0.50 -0.01 -0.17 -0.04 0.93 0.22 2b0tA1 LEU 736 HD23 -0.64 0.01 -0.01 -0.04 0.89 0.21