============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. TYR 4 0.840 1.059 20.347 6.702 -99.200 -91.000 PHE 8 1.000 -11.083 27.930 13.237 -99.200 -91.000 HIS 9 0.900 -11.660 26.374 8.417 -99.200 -91.000 PHE 10 1.000 -17.971 18.431 7.801 -99.200 -91.000 TRP 16 1.040 -12.473 13.072 -2.671 -99.200 -91.000 TRP6 16 1.020 -10.876 14.406 -3.787 -99.200 -91.000 TYR 26 0.840 -37.643 17.680 9.238 -99.200 -91.000 TYR 30 0.840 -28.450 25.569 11.260 -99.200 -91.000 HIS 31 0.900 -30.220 17.164 8.929 -99.200 -91.000 PHE 33 1.000 -27.744 14.887 3.884 -99.200 -91.000 TYR 34 0.840 -18.933 14.767 4.446 -99.200 -91.000 TRP 36 1.040 -15.628 10.582 3.474 -99.200 -91.000 TRP6 36 1.020 -15.905 8.517 4.597 -99.200 -91.000 TRP 43 1.040 -14.644 12.181 -7.129 -99.200 -91.000 TRP6 43 1.020 -15.528 10.545 -8.593 -99.200 -91.000 TRP 48 1.040 -25.054 12.568 -1.709 -99.200 -91.000 TRP6 48 1.020 -26.720 14.220 -1.437 -99.200 -91.000 HIS 50 0.900 -27.125 13.069 7.584 -99.200 -91.000 TRP 59 1.040 -20.533 20.892 11.430 -99.200 -91.000 TRP6 59 1.020 -22.569 21.043 10.248 -99.200 -91.000 HIS 62 0.900 -26.055 11.831 12.714 -99.200 -91.000 PHE 67 1.000 -26.037 3.354 1.393 -99.200 -91.000 PHE 72 1.000 -32.872 4.695 -8.188 -99.200 -91.000 TRP 78 1.040 -21.055 11.384 -9.550 -99.200 -91.000 TRP6 78 1.020 -20.286 12.105 -11.664 -99.200 -91.000 TYR 94 0.840 -29.490 10.512 -5.463 -99.200 -91.000 TYR 117 0.840 -29.741 13.688 16.242 -99.200 -91.000 TRP 121 1.040 -31.939 10.860 4.001 -99.200 -91.000 TRP6 121 1.020 -33.061 12.771 3.179 -99.200 -91.000 PHE 143 1.000 -30.077 16.009 -17.252 -99.200 -91.000 TRP 150 1.040 -37.701 28.623 -9.026 -99.200 -91.000 TRP6 150 1.020 -35.708 27.635 -9.852 -99.200 -91.000 TRP 157 1.040 -42.929 21.937 -6.559 -99.200 -91.000 TRP6 157 1.020 -41.649 23.082 -4.940 -99.200 -91.000 HIS 166 0.900 -21.390 20.311 -29.893 -99.200 -91.000 TYR 174 0.840 -35.751 18.122 -16.931 -99.200 -91.000 PHE 179 1.000 -39.808 18.292 -5.653 -99.200 -91.000 TRP 182 1.040 -39.446 16.624 -11.234 -99.200 -91.000 TRP6 182 1.020 -39.226 18.855 -10.500 -99.200 -91.000 HIS 190 0.900 -28.013 33.660 -18.770 -99.200 -91.000 TYR 191 0.840 -28.058 30.887 -24.552 -99.200 -91.000 TRP 198 1.040 -22.857 27.130 -17.277 -99.200 -91.000 TRP6 198 1.020 -24.867 28.374 -17.359 -99.200 -91.000 PHE 203 1.000 -32.932 31.506 -10.408 -99.200 -91.000 PHE 204 1.000 -28.406 32.450 -4.004 -99.200 -91.000 PHE 209 1.000 -32.196 49.288 -1.538 -99.200 -91.000 PHE 219 1.000 -44.542 33.519 -5.723 -99.200 -91.000 HIS 228 0.900 -35.266 35.660 -8.315 -99.200 -91.000 HIS 239 0.900 -11.127 30.123 -11.002 -99.200 -91.000 TYR 241 0.840 -16.176 32.300 -12.920 -99.200 -91.000 TYR 242 0.840 -21.608 36.894 -7.075 -99.200 -91.000 TYR 247 0.840 -37.567 32.930 -12.094 -99.200 -91.000 PHE 254 1.000 -30.200 35.483 -13.685 -99.200 -91.000 PHE 260 1.000 -23.579 41.115 -12.599 -99.200 -91.000 TYR 266 0.840 -21.145 32.526 -4.313 -99.200 -91.000 TYR 268 0.840 -12.872 37.596 -6.987 -99.200 -91.000 TYR 271 0.840 -16.051 29.223 -1.912 -99.200 -91.000 TYR 272 0.840 -15.486 23.737 -8.981 -99.200 -91.000 PHE 277 1.000 -28.423 25.981 5.156 -99.200 -91.000 PHE 278 1.000 -34.938 31.358 4.373 -99.200 -91.000 TRP 288 1.040 -22.890 24.468 4.063 -99.200 -91.000 TRP6 288 1.020 -21.347 23.817 5.724 -99.200 -91.000 TRP 290 1.040 -13.774 20.431 -2.139 -99.200 -91.000 TRP6 290 1.020 -13.490 19.920 -4.433 -99.200 -91.000 TRP 305 1.040 -5.966 14.740 6.291 -99.200 -91.000 TRP6 305 1.020 -6.097 17.027 5.722 -99.200 -91.000 TRP 316 1.040 -25.365 41.494 3.360 -99.200 -91.000 TRP6 316 1.020 -23.866 40.400 4.830 -99.200 -91.000 TRP 327 1.040 -18.684 38.937 8.949 -99.200 -91.000 TRP6 327 1.020 -16.664 39.985 8.314 -99.200 -91.000 TYR 357 0.840 5.707 39.436 20.615 -99.200 -91.000 PHE 370 1.000 -3.747 46.934 7.632 -99.200 -91.000 TRP 385 1.040 -0.287 46.337 -14.458 -99.200 -91.000 TRP6 385 1.020 0.942 47.225 -12.637 -99.200 -91.000 PHE 406 1.000 -2.192 49.220 3.531 -99.200 -91.000 TYR 419 0.840 7.091 36.024 3.906 -99.200 -91.000 TYR 423 0.840 0.357 42.110 -0.915 -99.200 -91.000 PHE 424 1.000 -6.793 45.522 2.073 -99.200 -91.000 PHE 427 1.000 -2.093 49.743 -7.812 -99.200 -91.000 TYR 436 0.840 -7.778 57.589 -4.608 -99.200 -91.000 TYR 458 0.840 -5.358 31.329 -4.634 -99.200 -91.000 PHE 461 1.000 -8.888 45.022 -9.633 -99.200 -91.000 HIS 467 0.900 -11.029 59.903 -0.025 -99.200 -91.000 HIS 478 0.900 -3.489 23.997 13.340 -99.200 -91.000 PHE 484 1.000 -13.972 35.982 5.123 -99.200 -91.000 TYR 497 0.840 -1.387 21.861 2.362 -99.200 -91.000 HIS 507 0.900 6.558 33.455 16.159 -99.200 -91.000 PHE 509 1.000 6.098 38.563 12.414 -99.200 -91.000 PHE 511 1.000 2.868 42.569 4.774 -99.200 -91.000 TYR 513 0.840 7.755 44.049 3.964 -99.200 -91.000 TYR 515 0.840 8.714 53.660 -2.905 -99.200 -91.000 TRP 526 1.040 -11.161 37.771 19.889 -99.200 -91.000 TRP6 526 1.020 -11.630 39.245 18.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qqwA1 ASN 5 HA 0.00 -0.05 0.19 -0.75 4.76 4.15 2qqwA1 ASN 5 HB2 -0.01 -0.02 0.04 -0.04 2.88 2.86 2qqwA1 ASN 5 HB3 -0.02 -0.01 -0.06 -0.04 2.79 2.66 2qqwA1 ASN 5 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 2qqwA1 ASN 5 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 2qqwA1 GLN 6 H -0.02 0.09 -0.00 -0.55 8.47 7.99 2qqwA1 GLN 6 HA 0.07 0.23 0.95 -0.75 4.36 4.86 2qqwA1 GLN 6 HB2 -0.01 0.00 0.14 -0.04 2.15 2.24 2qqwA1 GLN 6 HB3 0.09 -0.09 0.14 -0.04 2.02 2.12 2qqwA1 GLN 6 HG2 0.08 0.01 -0.43 -0.04 2.40 2.02 2qqwA1 GLN 6 HG3 0.07 0.04 -0.03 -0.04 2.39 2.43 2qqwA1 GLN 6 HE21 0.34 0.45 0.22 -0.04 6.97 7.94 2qqwA1 GLN 6 HE22 0.18 -0.07 0.03 -0.04 7.69 7.79 2qqwA1 PRO 7 HA -0.13 0.05 0.33 -0.51 4.44 4.18 2qqwA1 PRO 7 HB2 -0.39 0.07 -0.05 -0.04 2.28 1.87 2qqwA1 PRO 7 HB3 -0.16 -0.04 0.03 -0.04 2.02 1.81 2qqwA1 PRO 7 HG2 -1.03 0.04 -0.03 -0.04 2.03 0.97 2qqwA1 PRO 7 HG3 -0.31 0.04 -0.02 -0.04 2.03 1.70 2qqwA1 PRO 7 HD2 -0.11 0.22 0.13 -0.04 3.68 3.87 2qqwA1 PRO 7 HD3 -0.11 0.10 -0.28 -0.04 3.65 3.32 2qqwA1 TYR 8 H 0.06 0.03 -0.40 -0.55 8.29 7.43 2qqwA1 TYR 8 HA 0.21 0.19 0.66 -0.75 4.56 4.86 2qqwA1 TYR 8 HB2 0.47 0.01 -0.06 -0.04 3.06 3.44 2qqwA1 TYR 8 HB3 0.49 -0.00 0.02 -0.04 2.98 3.45 2qqwA1 TYR 8 HD2 0.15 0.09 -0.11 -0.04 7.15 7.24 2qqwA1 TYR 8 HE2 0.09 0.06 -0.14 -0.04 6.85 6.82 2qqwA1 ARG 9 H 0.16 0.10 -0.19 -0.55 8.46 7.98 2qqwA1 ARG 9 HA -0.41 0.03 0.51 -0.75 4.34 3.72 2qqwA1 ARG 9 HB2 -0.15 0.09 0.11 -0.04 1.90 1.91 2qqwA1 ARG 9 HB3 -0.31 0.12 -0.06 -0.04 1.80 1.51 2qqwA1 ARG 9 HG2 -1.31 0.03 -0.03 -0.04 1.67 0.32 2qqwA1 ARG 9 HG3 -0.09 -0.11 -0.00 -0.04 1.67 1.42 2qqwA1 ARG 9 HD2 -0.29 0.04 -0.01 -0.04 3.22 2.92 2qqwA1 ARG 9 HD3 -0.20 -0.07 0.01 -0.04 3.22 2.92 2qqwA1 THR 10 H -0.26 0.14 0.13 -0.55 8.28 7.74 2qqwA1 THR 10 HA 0.06 0.12 0.45 -0.75 4.39 4.27 2qqwA1 THR 10 HB -0.09 -0.24 0.13 -0.04 4.32 4.08 2qqwA1 THR 10 HG23 -0.13 0.11 0.09 -0.04 1.22 1.24 2qqwA1 GLY 11 H 0.18 0.10 0.15 -0.55 8.43 8.31 2qqwA1 GLY 11 HA2 0.04 0.22 0.72 -0.51 4.01 4.48 2qqwA1 GLY 11 HA3 0.20 0.01 0.32 -0.51 4.01 4.03 2qqwA1 PHE 12 H -0.11 -0.07 -0.02 -0.55 8.34 7.58 2qqwA1 PHE 12 HA 0.04 0.14 0.58 -0.75 4.62 4.62 2qqwA1 PHE 12 HB2 -0.01 -0.01 0.12 -0.04 3.15 3.21 2qqwA1 PHE 12 HB3 0.02 0.16 -0.18 -0.04 3.06 3.03 2qqwA1 PHE 12 HD2 -0.03 -0.02 -0.15 -0.04 7.28 7.03 2qqwA1 PHE 12 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 2qqwA1 PHE 12 HZ 0.08 -0.02 -0.19 -0.04 7.32 7.15 2qqwA1 HIS 13 H -0.03 -0.04 -0.03 -0.55 8.41 7.77 2qqwA1 HIS 13 HA 0.01 0.18 0.87 -0.75 4.63 4.94 2qqwA1 HIS 13 HB2 -0.17 -0.10 0.04 -0.04 3.26 2.99 2qqwA1 HIS 13 HB3 -0.05 0.26 -0.03 -0.04 3.20 3.33 2qqwA1 HIS 13 HD2 -0.00 0.20 0.14 -0.04 6.97 7.27 2qqwA1 HIS 13 HE1 -0.32 -0.01 -0.18 -0.04 7.75 7.20 2qqwA1 PHE 14 H 0.23 0.19 0.03 -0.55 8.34 8.24 2qqwA1 PHE 14 HA -0.11 0.09 0.48 -0.75 4.62 4.33 2qqwA1 PHE 14 HB2 -0.22 0.02 -0.01 -0.04 3.15 2.89 2qqwA1 PHE 14 HB3 -0.12 -0.04 0.07 -0.04 3.06 2.93 2qqwA1 PHE 14 HD2 -0.72 -0.04 -0.31 -0.04 7.28 6.17 2qqwA1 PHE 14 HE2 -0.97 -0.02 -0.27 -0.04 7.38 6.07 2qqwA1 PHE 14 HZ -0.39 -0.01 -0.30 -0.04 7.32 6.58 2qqwA1 GLN 15 H -0.79 0.35 0.14 -0.55 8.47 7.62 2qqwA1 GLN 15 HA -0.46 0.08 0.30 -0.75 4.36 3.53 2qqwA1 GLN 15 HB2 -0.28 0.15 0.02 -0.04 2.15 2.00 2qqwA1 GLN 15 HB3 -0.20 -0.02 0.07 -0.04 2.02 1.82 2qqwA1 GLN 15 HG2 -0.32 0.03 -0.16 -0.04 2.40 1.90 2qqwA1 GLN 15 HG3 -0.42 0.14 -0.17 -0.04 2.39 1.90 2qqwA1 GLN 15 HE21 -1.85 -0.13 -0.11 -0.04 6.97 4.83 2qqwA1 GLN 15 HE22 -0.81 0.19 -0.14 -0.04 7.69 6.88 2qqwA1 PRO 16 HA -0.38 0.03 0.46 -0.51 4.44 4.04 2qqwA1 PRO 16 HB2 0.12 0.11 0.01 -0.04 2.28 2.47 2qqwA1 PRO 16 HB3 -0.33 -0.07 0.04 -0.04 2.02 1.62 2qqwA1 PRO 16 HG2 0.21 0.13 -0.14 -0.04 2.03 2.19 2qqwA1 PRO 16 HG3 0.34 0.04 -0.13 -0.04 2.03 2.23 2qqwA1 PRO 16 HD2 -0.18 0.19 0.11 -0.04 3.68 3.76 2qqwA1 PRO 16 HD3 -0.47 0.05 -0.05 -0.04 3.65 3.14 2qqwA1 PRO 17 HA -0.14 0.12 0.42 -0.51 4.44 4.33 2qqwA1 PRO 17 HB2 0.01 0.00 -0.03 -0.04 2.28 2.23 2qqwA1 PRO 17 HB3 -0.05 -0.04 0.12 -0.04 2.02 2.01 2qqwA1 PRO 17 HG2 -0.09 -0.02 0.09 -0.04 2.03 1.97 2qqwA1 PRO 17 HG3 -0.11 -0.24 0.14 -0.04 2.03 1.77 2qqwA1 PRO 17 HD2 -0.21 0.07 0.20 -0.04 3.68 3.69 2qqwA1 PRO 17 HD3 -0.23 0.11 0.19 -0.04 3.65 3.68 2qqwA1 LYS 18 H 0.18 0.17 -0.39 -0.55 8.42 7.83 2qqwA1 LYS 18 HA 0.20 0.09 0.34 -0.75 4.32 4.20 2qqwA1 LYS 18 HB2 0.21 0.09 0.13 -0.04 1.87 2.25 2qqwA1 LYS 18 HB3 0.14 0.07 -0.10 -0.04 1.79 1.86 2qqwA1 LYS 18 HG2 0.24 -0.13 -0.19 -0.04 1.46 1.33 2qqwA1 LYS 18 HG3 0.41 0.05 -0.28 -0.04 1.46 1.61 2qqwA1 LYS 18 HD2 0.14 0.06 -0.06 -0.04 1.69 1.79 2qqwA1 LYS 18 HD3 0.13 -0.04 -0.06 -0.04 1.68 1.67 2qqwA1 LYS 18 HE2 0.17 -0.08 -0.04 -0.04 2.99 3.00 2qqwA1 LYS 18 HE3 0.28 0.05 -0.05 -0.04 2.99 3.23 2qqwA1 ASN 19 H 0.34 0.65 0.44 -0.55 8.53 9.41 2qqwA1 ASN 19 HA 0.18 -0.01 0.24 -0.75 4.76 4.41 2qqwA1 ASN 19 HB2 0.21 0.12 -0.30 -0.04 2.88 2.87 2qqwA1 ASN 19 HB3 -0.29 0.06 0.25 -0.04 2.79 2.77 2qqwA1 ASN 19 HD21 -0.03 0.01 -0.14 -0.04 7.03 6.82 2qqwA1 ASN 19 HD22 -0.00 -0.07 -0.17 -0.04 7.74 7.45 2qqwA1 TRP 20 H 0.09 0.46 0.33 -0.55 7.97 8.30 2qqwA1 TRP 20 HA 0.13 0.08 0.42 -0.75 4.62 4.50 2qqwA1 TRP 20 HB2 -0.02 -0.19 -0.40 -0.04 3.23 2.57 2qqwA1 TRP 20 HB3 -0.18 0.04 0.07 -0.04 3.23 3.12 2qqwA1 TRP 20 HD1 -0.17 -0.06 -0.46 -0.04 7.22 6.50 2qqwA1 TRP 20 HE1 0.07 -0.09 -0.31 -0.04 10.20 9.83 2qqwA1 TRP 20 HE3 0.09 0.23 -0.32 -0.04 7.59 7.55 2qqwA1 TRP 20 HZ2 0.21 -0.05 -0.12 -0.04 7.44 7.44 2qqwA1 TRP 20 HZ3 0.16 -0.02 -0.04 -0.04 7.13 7.19 2qqwA1 TRP 20 HH2 0.33 -0.02 -0.05 -0.04 7.19 7.41 2qqwA1 MET 21 H -0.56 0.71 0.37 -0.55 8.47 8.44 2qqwA1 MET 21 HA -0.09 0.30 0.79 -0.75 4.52 4.76 2qqwA1 MET 21 HB2 0.15 0.01 -0.08 -0.04 2.15 2.19 2qqwA1 MET 21 HB3 -0.09 0.09 0.04 -0.04 2.03 2.02 2qqwA1 MET 21 HG2 -0.26 0.06 -0.30 -0.04 2.63 2.09 2qqwA1 MET 21 HG3 0.04 0.06 -0.07 -0.04 2.56 2.54 2qqwA1 MET 21 HE3 -0.00 0.08 -0.31 -0.04 2.10 1.83 2qqwA1 ASN 22 H -0.35 0.39 0.01 -0.55 8.53 8.03 2qqwA1 ASN 22 HA -2.62 0.16 0.41 -0.75 4.76 1.95 2qqwA1 ASN 22 HB2 -2.27 -0.05 0.13 -0.04 2.88 0.64 2qqwA1 ASN 22 HB3 -0.90 0.03 -0.02 -0.04 2.79 1.86 2qqwA1 ASN 22 HD21 0.09 0.02 0.00 -0.04 7.03 7.10 2qqwA1 ASN 22 HD22 -0.31 -0.03 0.08 -0.04 7.74 7.43 2qqwA1 ALA 23 H -0.62 -0.00 0.09 -0.55 8.40 7.31 2qqwA1 ALA 23 HA -0.16 0.11 0.24 -0.75 4.34 3.78 2qqwA1 ALA 23 HB3 -0.13 0.01 0.11 -0.04 1.41 1.36 2qqwA1 PRO 24 HA -0.34 0.16 0.78 -0.51 4.44 4.53 2qqwA1 PRO 24 HB2 -0.33 0.03 -0.06 -0.04 2.28 1.88 2qqwA1 PRO 24 HB3 -0.37 -0.00 0.04 -0.04 2.02 1.64 2qqwA1 PRO 24 HG2 -0.01 0.09 0.10 -0.04 2.03 2.17 2qqwA1 PRO 24 HG3 0.09 -0.11 -0.22 -0.04 2.03 1.75 2qqwA1 PRO 24 HD2 0.00 0.20 0.23 -0.04 3.68 4.07 2qqwA1 PRO 24 HD3 0.02 0.09 -0.04 -0.04 3.65 3.67 2qqwA1 ASN 25 H -0.44 0.96 0.21 -0.55 8.53 8.71 2qqwA1 ASN 25 HA -0.43 0.23 1.01 -0.75 4.76 4.81 2qqwA1 ASN 25 HB2 -1.34 -0.10 -0.39 -0.04 2.88 1.01 2qqwA1 ASN 25 HB3 -2.53 0.01 -0.14 -0.04 2.79 0.10 2qqwA1 ASN 25 HD21 -0.29 -0.12 -0.18 -0.04 7.03 6.40 2qqwA1 ASN 25 HD22 -0.38 0.10 -0.01 -0.04 7.74 7.41 2qqwA1 GLY 26 H -0.18 0.53 0.19 -0.55 8.43 8.43 2qqwA1 GLY 26 HA2 0.07 -0.18 0.39 -0.51 4.01 3.78 2qqwA1 GLY 26 HA3 0.06 -0.02 0.13 -0.51 4.01 3.67 2qqwA1 PRO 27 HA -0.08 0.32 0.62 -0.51 4.44 4.80 2qqwA1 PRO 27 HB2 -0.12 -0.07 -0.06 -0.04 2.28 1.98 2qqwA1 PRO 27 HB3 -0.37 0.04 0.08 -0.04 2.02 1.73 2qqwA1 PRO 27 HG2 0.31 0.03 -0.18 -0.04 2.03 2.14 2qqwA1 PRO 27 HG3 0.20 0.04 -0.17 -0.04 2.03 2.07 2qqwA1 PRO 27 HD2 0.06 0.02 0.04 -0.04 3.68 3.75 2qqwA1 PRO 27 HD3 -0.13 0.11 -0.52 -0.04 3.65 3.07 2qqwA1 MET 28 H -0.25 0.41 0.36 -0.55 8.47 8.44 2qqwA1 MET 28 HA 0.01 -0.00 0.53 -0.75 4.52 4.30 2qqwA1 MET 28 HB2 0.17 -0.04 0.01 -0.04 2.15 2.25 2qqwA1 MET 28 HB3 0.15 0.13 -0.15 -0.04 2.03 2.12 2qqwA1 MET 28 HG2 0.22 0.23 -0.19 -0.04 2.63 2.85 2qqwA1 MET 28 HG3 0.20 -0.08 -0.19 -0.04 2.56 2.45 2qqwA1 MET 28 HE3 0.02 -0.00 -0.18 -0.04 2.10 1.89 2qqwA1 ILE 29 H 0.23 0.22 0.20 -0.55 8.25 8.35 2qqwA1 ILE 29 HA 0.12 0.40 0.72 -0.75 4.18 4.67 2qqwA1 ILE 29 HB 0.08 0.02 -0.01 -0.04 1.89 1.93 2qqwA1 ILE 29 HG12 -0.11 -0.13 -0.20 -0.04 1.49 1.01 2qqwA1 ILE 29 HG13 -0.25 0.16 -0.26 -0.04 1.21 0.81 2qqwA1 ILE 29 HG23 0.11 -0.03 0.14 -0.04 0.93 1.11 2qqwA1 ILE 29 HD13 -0.67 -0.04 -0.14 -0.04 0.88 -0.00 2qqwA1 TYR 30 H 0.24 0.74 0.19 -0.55 8.29 8.92 2qqwA1 TYR 30 HA 0.04 0.06 0.73 -0.75 4.56 4.64 2qqwA1 TYR 30 HB2 0.06 0.04 -0.07 -0.04 3.06 3.04 2qqwA1 TYR 30 HB3 0.10 0.09 0.05 -0.04 2.98 3.18 2qqwA1 TYR 30 HD2 0.03 0.06 0.05 -0.04 7.15 7.25 2qqwA1 TYR 30 HE2 -0.03 0.08 -0.05 -0.04 6.85 6.81 2qqwA1 LYS 31 H -0.36 0.17 0.13 -0.55 8.42 7.81 2qqwA1 LYS 31 HA -0.26 0.01 0.35 -0.75 4.32 3.66 2qqwA1 LYS 31 HB2 -0.31 0.20 0.02 -0.04 1.87 1.73 2qqwA1 LYS 31 HB3 -0.25 -0.01 0.20 -0.04 1.79 1.69 2qqwA1 LYS 31 HG2 -0.47 -0.03 0.07 -0.04 1.46 0.99 2qqwA1 LYS 31 HG3 -1.57 -0.02 -0.06 -0.04 1.46 -0.23 2qqwA1 LYS 31 HD2 -0.27 0.07 -0.10 -0.04 1.69 1.34 2qqwA1 LYS 31 HD3 -0.22 -0.04 -0.00 -0.04 1.68 1.38 2qqwA1 LYS 31 HE2 -0.21 -0.08 0.02 -0.04 2.99 2.69 2qqwA1 LYS 31 HE3 -0.16 0.09 0.03 -0.04 2.99 2.91 2qqwA1 GLY 32 H -0.12 0.01 -0.17 -0.55 8.43 7.60 2qqwA1 GLY 32 HA2 -0.17 -0.08 0.22 -0.51 4.01 3.48 2qqwA1 GLY 32 HA3 -0.12 0.06 0.35 -0.51 4.01 3.79 2qqwA1 ILE 33 H -0.08 0.17 -0.52 -0.55 8.25 7.27 2qqwA1 ILE 33 HA -0.12 0.15 0.98 -0.75 4.18 4.43 2qqwA1 ILE 33 HB 0.04 0.27 0.13 -0.04 1.89 2.30 2qqwA1 ILE 33 HG12 -0.08 -0.10 -0.04 -0.04 1.49 1.23 2qqwA1 ILE 33 HG13 -0.10 0.07 -0.30 -0.04 1.21 0.84 2qqwA1 ILE 33 HG23 -0.17 -0.02 -0.18 -0.04 0.93 0.52 2qqwA1 ILE 33 HD13 -0.18 0.03 -0.03 -0.04 0.88 0.65 2qqwA1 TYR 34 H 0.02 0.51 0.31 -0.55 8.29 8.57 2qqwA1 TYR 34 HA 0.13 0.20 0.84 -0.75 4.56 4.99 2qqwA1 TYR 34 HB2 -0.12 -0.09 0.09 -0.04 3.06 2.90 2qqwA1 TYR 34 HB3 0.23 0.08 -0.05 -0.04 2.98 3.20 2qqwA1 TYR 34 HD2 0.13 0.06 -0.21 -0.04 7.15 7.09 2qqwA1 TYR 34 HE2 0.15 0.05 -0.16 -0.04 6.85 6.84 2qqwA1 HIS 35 H 0.31 0.52 0.37 -0.55 8.41 9.07 2qqwA1 HIS 35 HA 0.25 0.28 1.11 -0.75 4.63 5.51 2qqwA1 HIS 35 HB2 0.15 -0.07 0.07 -0.04 3.26 3.38 2qqwA1 HIS 35 HB3 -0.12 0.08 -0.06 -0.04 3.20 3.06 2qqwA1 HIS 35 HD2 0.19 0.04 -0.13 -0.04 6.97 7.03 2qqwA1 HIS 35 HE1 0.32 -0.11 -0.60 -0.04 7.75 7.32 2qqwA1 LEU 36 H 0.02 0.63 0.22 -0.55 8.37 8.69 2qqwA1 LEU 36 HA -0.42 0.15 0.57 -0.75 4.35 3.89 2qqwA1 LEU 36 HB2 -1.13 -0.05 -0.06 -0.04 1.64 0.36 2qqwA1 LEU 36 HB3 -1.12 -0.06 -0.02 -0.04 1.64 0.40 2qqwA1 LEU 36 HG -0.78 0.16 -0.34 -0.04 1.64 0.63 2qqwA1 LEU 36 HD13 -1.81 -0.02 0.02 -0.04 0.93 -0.92 2qqwA1 LEU 36 HD23 -2.20 -0.02 -0.18 -0.04 0.89 -1.56 2qqwA1 PHE 37 H -0.10 0.52 0.07 -0.55 8.34 8.28 2qqwA1 PHE 37 HA -0.18 0.43 0.91 -0.75 4.62 5.02 2qqwA1 PHE 37 HB2 -0.64 -0.08 -0.22 -0.04 3.15 2.16 2qqwA1 PHE 37 HB3 -0.23 -0.03 0.02 -0.04 3.06 2.78 2qqwA1 PHE 37 HD2 -0.14 0.12 -0.19 -0.04 7.28 7.03 2qqwA1 PHE 37 HE2 -0.46 0.05 -0.14 -0.04 7.38 6.78 2qqwA1 PHE 37 HZ -0.10 -0.01 -0.17 -0.04 7.32 7.00 2qqwA1 TYR 38 H -0.41 0.41 0.15 -0.55 8.29 7.90 2qqwA1 TYR 38 HA -0.47 0.05 0.59 -0.75 4.56 3.98 2qqwA1 TYR 38 HB2 -0.25 0.16 -0.10 -0.04 3.06 2.83 2qqwA1 TYR 38 HB3 -0.43 0.05 -0.17 -0.04 2.98 2.39 2qqwA1 TYR 38 HD2 -0.21 0.09 -0.55 -0.04 7.15 6.44 2qqwA1 TYR 38 HE2 -0.23 0.03 -0.26 -0.04 6.85 6.35 2qqwA1 GLN 39 H -0.21 0.51 0.07 -0.55 8.47 8.28 2qqwA1 GLN 39 HA -0.03 0.16 0.51 -0.75 4.36 4.25 2qqwA1 GLN 39 HB2 -0.12 -0.17 0.01 -0.04 2.15 1.82 2qqwA1 GLN 39 HB3 0.05 -0.05 -0.04 -0.04 2.02 1.94 2qqwA1 GLN 39 HG2 -0.23 0.15 -0.02 -0.04 2.40 2.26 2qqwA1 GLN 39 HG3 -0.09 -0.17 0.01 -0.04 2.39 2.09 2qqwA1 GLN 39 HE21 0.36 0.41 -0.16 -0.04 6.97 7.53 2qqwA1 GLN 39 HE22 -0.43 -0.05 -0.28 -0.04 7.69 6.88 2qqwA1 TRP 40 H 0.18 0.64 0.53 -0.55 7.97 8.77 2qqwA1 TRP 40 HA 0.14 0.38 1.05 -0.75 4.62 5.43 2qqwA1 TRP 40 HB2 -0.11 0.01 -0.08 -0.04 3.23 3.02 2qqwA1 TRP 40 HB3 -0.05 -0.11 0.09 -0.04 3.23 3.12 2qqwA1 TRP 40 HD1 0.21 0.14 -0.01 -0.04 7.22 7.52 2qqwA1 TRP 40 HE1 0.12 0.38 -0.02 -0.04 10.20 10.63 2qqwA1 TRP 40 HE3 -0.01 -0.06 -0.10 -0.04 7.59 7.38 2qqwA1 TRP 40 HZ2 0.06 0.05 -0.10 -0.04 7.44 7.41 2qqwA1 TRP 40 HZ3 0.00 -0.06 -0.00 -0.04 7.13 7.03 2qqwA1 TRP 40 HH2 0.02 -0.03 -0.01 -0.04 7.19 7.13 2qqwA1 ASN 41 H -0.36 0.56 0.21 -0.55 8.53 8.39 2qqwA1 ASN 41 HA -0.37 0.31 0.99 -0.75 4.76 4.93 2qqwA1 ASN 41 HB2 -0.33 -0.12 0.11 -0.04 2.88 2.50 2qqwA1 ASN 41 HB3 -0.17 0.01 0.26 -0.04 2.79 2.85 2qqwA1 ASN 41 HD21 -0.24 -0.19 -0.17 -0.04 7.03 6.39 2qqwA1 ASN 41 HD22 -0.37 0.43 -0.17 -0.04 7.74 7.60 2qqwA1 PRO 42 HA -1.70 0.12 0.38 -0.51 4.44 2.72 2qqwA1 PRO 42 HB2 -0.13 -0.01 -0.01 -0.04 2.28 2.09 2qqwA1 PRO 42 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 2qqwA1 PRO 42 HG2 -0.17 -0.06 0.11 -0.04 2.03 1.88 2qqwA1 PRO 42 HG3 -0.04 0.03 0.10 -0.04 2.03 2.08 2qqwA1 PRO 42 HD2 -0.27 0.26 0.38 -0.04 3.68 4.01 2qqwA1 PRO 42 HD3 -0.16 0.18 0.07 -0.04 3.65 3.70 2qqwA1 LYS 43 H -0.32 0.03 -0.28 -0.55 8.42 7.29 2qqwA1 LYS 43 HA -0.14 0.17 0.68 -0.75 4.32 4.28 2qqwA1 LYS 43 HB2 -0.16 -0.06 0.05 -0.04 1.87 1.66 2qqwA1 LYS 43 HB3 -0.10 -0.02 -0.03 -0.04 1.79 1.59 2qqwA1 LYS 43 HG2 -0.13 0.01 -0.01 -0.04 1.46 1.29 2qqwA1 LYS 43 HG3 -0.09 -0.03 -0.02 -0.04 1.46 1.28 2qqwA1 LYS 43 HD2 -0.11 0.07 -0.37 -0.04 1.69 1.24 2qqwA1 LYS 43 HD3 -0.07 -0.01 -0.07 -0.04 1.68 1.48 2qqwA1 LYS 43 HE2 -0.06 0.04 0.02 -0.04 2.99 2.95 2qqwA1 LYS 43 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 2qqwA1 GLY 44 H -0.20 0.04 -0.03 -0.55 8.43 7.69 2qqwA1 GLY 44 HA2 -0.06 0.28 0.87 -0.51 4.01 4.59 2qqwA1 GLY 44 HA3 -0.09 -0.11 0.28 -0.51 4.01 3.58 2qqwA1 ALA 45 H 0.00 0.10 0.03 -0.55 8.40 7.99 2qqwA1 ALA 45 HA 0.21 0.16 0.71 -0.75 4.34 4.67 2qqwA1 ALA 45 HB3 0.09 0.04 -0.32 -0.04 1.41 1.18 2qqwA1 VAL 46 H -0.05 0.05 -0.14 -0.55 8.24 7.55 2qqwA1 VAL 46 HA -0.07 0.18 0.61 -0.75 4.13 4.09 2qqwA1 VAL 46 HB -0.22 -0.02 0.11 -0.04 2.12 1.95 2qqwA1 VAL 46 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2qqwA1 VAL 46 HG23 -0.13 0.02 -0.13 -0.04 0.95 0.67 2qqwA1 TRP 47 H -1.05 0.08 0.04 -0.55 7.97 6.49 2qqwA1 TRP 47 HA -1.81 0.11 0.43 -0.75 4.62 2.60 2qqwA1 TRP 47 HB2 -1.26 0.01 0.05 -0.04 3.23 1.99 2qqwA1 TRP 47 HB3 -0.59 -0.02 0.04 -0.04 3.23 2.62 2qqwA1 TRP 47 HD1 0.18 0.03 -0.10 -0.04 7.22 7.28 2qqwA1 TRP 47 HE1 -0.26 -0.01 -0.07 -0.04 10.20 9.82 2qqwA1 TRP 47 HE3 -0.22 -0.01 -0.34 -0.04 7.59 6.97 2qqwA1 TRP 47 HZ2 -0.84 0.01 -0.06 -0.04 7.44 6.50 2qqwA1 TRP 47 HZ3 0.02 0.00 -0.05 -0.04 7.13 7.06 2qqwA1 TRP 47 HH2 0.34 0.05 -0.03 -0.04 7.19 7.51 2qqwA1 GLY 48 H -1.21 0.23 0.06 -0.55 8.43 6.96 2qqwA1 GLY 48 HA2 -0.74 -0.02 0.28 -0.51 4.01 3.01 2qqwA1 GLY 48 HA3 -0.34 0.13 0.55 -0.51 4.01 3.83 2qqwA1 ASN 49 H -0.30 0.13 0.14 -0.55 8.53 7.96 2qqwA1 ASN 49 HA -0.14 0.05 0.34 -0.75 4.76 4.26 2qqwA1 ASN 49 HB2 -0.21 0.05 0.30 -0.04 2.88 2.99 2qqwA1 ASN 49 HB3 -0.11 0.04 0.17 -0.04 2.79 2.85 2qqwA1 ASN 49 HD21 -0.09 0.00 -0.01 -0.04 7.03 6.89 2qqwA1 ASN 49 HD22 -0.09 0.06 0.07 -0.04 7.74 7.73 2qqwA1 ILE 50 H -0.31 -0.01 -0.05 -0.55 8.25 7.34 2qqwA1 ILE 50 HA -0.21 0.40 0.21 -0.75 4.18 3.83 2qqwA1 ILE 50 HB -0.92 -0.15 -0.04 -0.04 1.89 0.74 2qqwA1 ILE 50 HG12 -0.14 -0.08 -0.12 -0.04 1.49 1.11 2qqwA1 ILE 50 HG13 -0.05 0.11 -0.05 -0.04 1.21 1.17 2qqwA1 ILE 50 HG23 0.24 0.03 -0.11 -0.04 0.93 1.04 2qqwA1 ILE 50 HD13 -0.63 0.02 -0.37 -0.04 0.88 -0.13 2qqwA1 VAL 51 H 0.08 0.64 0.53 -0.55 8.24 8.94 2qqwA1 VAL 51 HA 0.24 0.19 1.03 -0.75 4.13 4.84 2qqwA1 VAL 51 HB 0.27 -0.01 0.09 -0.04 2.12 2.44 2qqwA1 VAL 51 HG13 0.12 0.05 -0.02 -0.04 0.97 1.08 2qqwA1 VAL 51 HG23 0.28 0.02 -0.09 -0.04 0.95 1.12 2qqwA1 TRP 52 H 0.36 0.62 0.28 -0.55 7.97 8.68 2qqwA1 TRP 52 HA -0.09 0.21 0.72 -0.75 4.62 4.70 2qqwA1 TRP 52 HB2 -0.20 -0.18 0.32 -0.04 3.23 3.13 2qqwA1 TRP 52 HB3 -0.16 0.03 0.09 -0.04 3.23 3.15 2qqwA1 TRP 52 HD1 -0.06 0.03 -0.20 -0.04 7.22 6.95 2qqwA1 TRP 52 HE1 0.01 0.52 -0.27 -0.04 10.20 10.42 2qqwA1 TRP 52 HE3 -1.10 0.02 -0.16 -0.04 7.59 6.31 2qqwA1 TRP 52 HZ2 -0.06 0.03 -0.30 -0.04 7.44 7.07 2qqwA1 TRP 52 HZ3 -1.03 0.02 -0.30 -0.04 7.13 5.78 2qqwA1 TRP 52 HH2 -0.27 -0.04 -0.41 -0.04 7.19 6.43 2qqwA1 ALA 53 H -0.26 0.58 0.24 -0.55 8.40 8.41 2qqwA1 ALA 53 HA -0.12 0.03 0.62 -0.75 4.34 4.12 2qqwA1 ALA 53 HB3 -1.12 0.01 0.06 -0.04 1.41 0.32 2qqwA1 HIS 54 H -0.11 0.27 0.14 -0.55 8.41 8.17 2qqwA1 HIS 54 HA -0.25 0.27 1.02 -0.75 4.63 4.92 2qqwA1 HIS 54 HB2 0.18 -0.06 -0.30 -0.04 3.26 3.04 2qqwA1 HIS 54 HB3 0.12 0.11 -0.11 -0.04 3.20 3.28 2qqwA1 HIS 54 HD2 -0.65 0.09 0.02 -0.04 6.97 6.38 2qqwA1 HIS 54 HE1 0.43 0.21 -0.21 -0.04 7.75 8.13 2qqwA1 SER 55 H 0.02 0.64 0.34 -0.55 8.46 8.91 2qqwA1 SER 55 HA -0.11 0.31 0.75 -0.75 4.49 4.68 2qqwA1 SER 55 HB2 0.02 0.01 -0.12 -0.04 3.95 3.82 2qqwA1 SER 55 HB3 0.46 -0.07 -0.11 -0.04 3.93 4.17 2qqwA1 THR 56 H 0.07 0.40 0.34 -0.55 8.28 8.53 2qqwA1 THR 56 HA 0.15 0.35 1.06 -0.75 4.39 5.20 2qqwA1 THR 56 HB 0.02 -0.04 0.07 -0.04 4.32 4.34 2qqwA1 THR 56 HG23 -0.14 0.00 -0.18 -0.04 1.22 0.86 2qqwA1 SER 57 H -0.13 0.61 0.37 -0.55 8.46 8.77 2qqwA1 SER 57 HA -0.33 0.16 0.80 -0.75 4.49 4.37 2qqwA1 SER 57 HB2 -2.10 0.26 -0.17 -0.04 3.95 1.89 2qqwA1 SER 57 HB3 -1.41 -0.01 -0.06 -0.04 3.93 2.41 2qqwA1 THR 58 H -0.18 0.20 0.25 -0.55 8.28 8.00 2qqwA1 THR 58 HA 0.05 0.26 1.04 -0.75 4.39 4.99 2qqwA1 THR 58 HB -0.02 0.06 0.21 -0.04 4.32 4.54 2qqwA1 THR 58 HG23 -0.02 0.02 -0.00 -0.04 1.22 1.18 2qqwA1 ASP 59 H -0.25 -0.05 0.10 -0.55 8.40 7.66 2qqwA1 ASP 59 HA -0.07 0.26 0.85 -0.75 4.63 4.92 2qqwA1 ASP 59 HB2 -0.11 0.04 0.11 -0.04 2.71 2.72 2qqwA1 ASP 59 HB3 -0.08 0.10 -0.17 -0.04 2.70 2.51 2qqwA1 LEU 60 H -0.51 0.03 -0.03 -0.55 8.37 7.31 2qqwA1 LEU 60 HA -0.25 0.09 0.18 -0.75 4.35 3.61 2qqwA1 LEU 60 HB2 -0.24 0.19 -0.04 -0.04 1.64 1.51 2qqwA1 LEU 60 HB3 -0.05 0.05 0.09 -0.04 1.64 1.69 2qqwA1 LEU 60 HG -1.15 -0.09 -0.29 -0.04 1.64 0.06 2qqwA1 LEU 60 HD13 -0.39 -0.01 -0.16 -0.04 0.93 0.33 2qqwA1 LEU 60 HD23 0.28 0.02 -0.11 -0.04 0.89 1.04 2qqwA1 ILE 61 H -0.24 -0.17 -0.61 -0.55 8.25 6.68 2qqwA1 ILE 61 HA 0.23 0.28 0.83 -0.75 4.18 4.77 2qqwA1 ILE 61 HB -0.07 -0.09 -0.07 -0.04 1.89 1.62 2qqwA1 ILE 61 HG12 -0.08 0.08 -0.30 -0.04 1.49 1.15 2qqwA1 ILE 61 HG13 -0.07 0.00 -0.40 -0.04 1.21 0.70 2qqwA1 ILE 61 HG23 0.04 0.02 -0.14 -0.04 0.93 0.81 2qqwA1 ILE 61 HD13 0.00 0.06 -0.20 -0.04 0.88 0.70 2qqwA1 ASN 62 H -0.27 -0.12 0.05 -0.55 8.53 7.64 2qqwA1 ASN 62 HA 0.05 0.29 0.83 -0.75 4.76 5.17 2qqwA1 ASN 62 HB2 -0.15 -0.15 0.14 -0.04 2.88 2.69 2qqwA1 ASN 62 HB3 -0.06 0.16 0.10 -0.04 2.79 2.94 2qqwA1 ASN 62 HD21 -0.05 0.10 -0.06 -0.04 7.03 6.98 2qqwA1 ASN 62 HD22 -0.09 -0.10 0.01 -0.04 7.74 7.52 2qqwA1 TRP 63 H 0.20 0.75 0.41 -0.55 7.97 8.79 2qqwA1 TRP 63 HA 0.02 0.33 1.03 -0.75 4.62 5.26 2qqwA1 TRP 63 HB2 0.16 -0.06 0.02 -0.04 3.23 3.31 2qqwA1 TRP 63 HB3 0.16 0.02 -0.15 -0.04 3.23 3.23 2qqwA1 TRP 63 HD1 0.20 0.18 -0.42 -0.04 7.22 7.14 2qqwA1 TRP 63 HE1 0.21 0.28 -0.49 -0.04 10.20 10.16 2qqwA1 TRP 63 HE3 -0.03 0.01 -0.50 -0.04 7.59 7.03 2qqwA1 TRP 63 HZ2 0.42 0.09 -0.12 -0.04 7.44 7.78 2qqwA1 TRP 63 HZ3 -0.04 0.07 -0.45 -0.04 7.13 6.67 2qqwA1 TRP 63 HH2 0.31 -0.00 -0.31 -0.04 7.19 7.15 2qqwA1 ASP 64 H 0.04 0.61 0.38 -0.55 8.40 8.89 2qqwA1 ASP 64 HA -0.08 0.16 0.91 -0.75 4.63 4.86 2qqwA1 ASP 64 HB2 -0.23 -0.04 0.12 -0.04 2.71 2.52 2qqwA1 ASP 64 HB3 -0.26 0.08 0.06 -0.04 2.70 2.54 2qqwA1 PRO 65 HA -0.19 0.22 0.59 -0.51 4.44 4.55 2qqwA1 PRO 65 HB2 -0.13 0.05 0.02 -0.04 2.28 2.18 2qqwA1 PRO 65 HB3 -0.13 -0.00 0.13 -0.04 2.02 1.98 2qqwA1 PRO 65 HG2 -0.13 0.02 0.04 -0.04 2.03 1.91 2qqwA1 PRO 65 HG3 -0.10 -0.00 0.08 -0.04 2.03 1.97 2qqwA1 PRO 65 HD2 -0.16 0.05 0.23 -0.04 3.68 3.75 2qqwA1 PRO 65 HD3 -0.10 0.13 0.24 -0.04 3.65 3.88 2qqwA1 HIS 66 H -0.10 0.52 0.36 -0.55 8.41 8.64 2qqwA1 HIS 66 HA -0.05 0.01 0.51 -0.75 4.63 4.35 2qqwA1 HIS 66 HB2 -0.20 0.04 -0.16 -0.04 3.26 2.91 2qqwA1 HIS 66 HB3 0.01 0.02 0.03 -0.04 3.20 3.22 2qqwA1 HIS 66 HD2 -0.55 -0.02 -0.35 -0.04 6.97 6.01 2qqwA1 HIS 66 HE1 -0.64 -0.13 -0.04 -0.04 7.75 6.89 2qqwA1 PRO 67 HA 0.06 0.04 0.47 -0.51 4.44 4.51 2qqwA1 PRO 67 HB2 0.13 0.16 -0.00 -0.04 2.28 2.52 2qqwA1 PRO 67 HB3 0.07 -0.06 0.11 -0.04 2.02 2.11 2qqwA1 PRO 67 HG2 0.17 0.13 0.05 -0.04 2.03 2.34 2qqwA1 PRO 67 HG3 0.10 -0.05 0.06 -0.04 2.03 2.10 2qqwA1 PRO 67 HD2 0.17 0.08 0.21 -0.04 3.68 4.09 2qqwA1 PRO 67 HD3 0.10 0.07 0.13 -0.04 3.65 3.90 2qqwA1 PRO 68 HA 0.17 0.12 0.50 -0.51 4.44 4.72 2qqwA1 PRO 68 HB2 0.21 -0.03 -0.09 -0.04 2.28 2.34 2qqwA1 PRO 68 HB3 0.25 -0.00 -0.12 -0.04 2.02 2.11 2qqwA1 PRO 68 HG2 0.07 -0.00 0.04 -0.04 2.03 2.10 2qqwA1 PRO 68 HG3 0.18 0.04 0.05 -0.04 2.03 2.26 2qqwA1 PRO 68 HD2 0.05 0.03 0.21 -0.04 3.68 3.93 2qqwA1 PRO 68 HD3 0.04 0.13 0.21 -0.04 3.65 3.99 2qqwA1 ALA 69 H 0.25 0.49 0.25 -0.55 8.40 8.84 2qqwA1 ALA 69 HA 0.27 0.21 0.79 -0.75 4.34 4.86 2qqwA1 ALA 69 HB3 -0.00 -0.00 -0.00 -0.04 1.41 1.36 2qqwA1 ILE 70 H 0.01 0.19 0.08 -0.55 8.25 7.98 2qqwA1 ILE 70 HA -0.59 0.17 0.85 -0.75 4.18 3.85 2qqwA1 ILE 70 HB -1.31 -0.02 0.04 -0.04 1.89 0.56 2qqwA1 ILE 70 HG12 -0.89 -0.01 -0.17 -0.04 1.49 0.38 2qqwA1 ILE 70 HG13 -0.82 0.04 -0.68 -0.04 1.21 -0.29 2qqwA1 ILE 70 HG23 -1.31 -0.00 -0.23 -0.04 0.93 -0.65 2qqwA1 ILE 70 HD13 -1.83 -0.00 -0.22 -0.04 0.88 -1.21 2qqwA1 PHE 71 H -0.87 0.33 0.09 -0.55 8.34 7.34 2qqwA1 PHE 71 HA -0.01 0.17 0.75 -0.75 4.62 4.77 2qqwA1 PHE 71 HB2 0.01 0.08 0.00 -0.04 3.15 3.20 2qqwA1 PHE 71 HB3 0.03 -0.01 -0.11 -0.04 3.06 2.93 2qqwA1 PHE 71 HD2 0.01 0.04 -0.43 -0.04 7.28 6.87 2qqwA1 PHE 71 HE2 0.03 0.12 -0.13 -0.04 7.38 7.36 2qqwA1 PHE 71 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.23 2qqwA1 PRO 72 HA -0.02 -0.06 0.31 -0.51 4.44 4.16 2qqwA1 PRO 72 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 2qqwA1 PRO 72 HB3 0.03 0.17 0.07 -0.04 2.02 2.24 2qqwA1 PRO 72 HG2 0.10 -0.01 0.06 -0.04 2.03 2.14 2qqwA1 PRO 72 HG3 0.06 0.03 -0.02 -0.04 2.03 2.06 2qqwA1 PRO 72 HD2 0.19 0.09 0.18 -0.04 3.68 4.10 2qqwA1 PRO 72 HD3 0.11 0.13 0.06 -0.04 3.65 3.92 2qqwA1 SER 73 H -0.13 -0.16 0.13 -0.55 8.46 7.75 2qqwA1 SER 73 HA -0.01 0.15 0.69 -0.75 4.49 4.57 2qqwA1 SER 73 HB2 -0.14 -0.03 -0.05 -0.04 3.95 3.70 2qqwA1 SER 73 HB3 -0.04 -0.04 0.09 -0.04 3.93 3.90 2qqwA1 ALA 74 H -0.28 -0.03 0.14 -0.55 8.40 7.68 2qqwA1 ALA 74 HA -0.26 0.26 0.81 -0.75 4.34 4.39 2qqwA1 ALA 74 HB3 -0.94 0.04 -0.04 -0.04 1.41 0.43 2qqwA1 PRO 75 HA -0.12 0.06 0.50 -0.51 4.44 4.37 2qqwA1 PRO 75 HB2 -0.01 0.11 0.10 -0.04 2.28 2.43 2qqwA1 PRO 75 HB3 -0.04 0.01 0.15 -0.04 2.02 2.10 2qqwA1 PRO 75 HG2 -0.03 0.10 0.13 -0.04 2.03 2.19 2qqwA1 PRO 75 HG3 -0.07 0.03 0.13 -0.04 2.03 2.08 2qqwA1 PRO 75 HD2 -0.24 0.17 0.23 -0.04 3.68 3.80 2qqwA1 PRO 75 HD3 -0.16 0.16 0.24 -0.04 3.65 3.85 2qqwA1 PHE 76 H -0.68 0.16 -0.30 -0.55 8.34 6.96 2qqwA1 PHE 76 HA -0.08 0.08 0.25 -0.75 4.62 4.12 2qqwA1 PHE 76 HB2 -0.14 -0.02 -0.11 -0.04 3.15 2.84 2qqwA1 PHE 76 HB3 -0.08 0.14 -0.27 -0.04 3.06 2.81 2qqwA1 PHE 76 HD2 -0.08 0.13 -0.25 -0.04 7.28 7.04 2qqwA1 PHE 76 HE2 -0.02 0.04 -0.06 -0.04 7.38 7.30 2qqwA1 PHE 76 HZ -0.03 0.05 -0.15 -0.04 7.32 7.15 2qqwA1 ASP 77 H -0.30 0.24 -0.37 -0.55 8.40 7.42 2qqwA1 ASP 77 HA -0.03 0.09 0.43 -0.75 4.63 4.37 2qqwA1 ASP 77 HB2 0.14 0.18 0.15 -0.04 2.71 3.14 2qqwA1 ASP 77 HB3 0.19 0.07 -0.21 -0.04 2.70 2.71 2qqwA1 ILE 78 H -0.12 0.30 0.06 -0.55 8.25 7.94 2qqwA1 ILE 78 HA -0.06 -0.08 0.27 -0.75 4.18 3.56 2qqwA1 ILE 78 HB -0.10 0.09 0.03 -0.04 1.89 1.86 2qqwA1 ILE 78 HG12 -0.04 -0.03 -0.06 -0.04 1.49 1.32 2qqwA1 ILE 78 HG13 -0.03 0.03 -0.08 -0.04 1.21 1.09 2qqwA1 ILE 78 HG23 -0.05 0.03 -0.03 -0.04 0.93 0.83 2qqwA1 ILE 78 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 2qqwA1 ASN 79 H -0.04 0.57 -0.18 -0.55 8.53 8.33 2qqwA1 ASN 79 HA 0.02 0.15 0.77 -0.75 4.76 4.94 2qqwA1 ASN 79 HB2 -0.04 0.09 -0.05 -0.04 2.88 2.84 2qqwA1 ASN 79 HB3 0.03 -0.06 0.12 -0.04 2.79 2.83 2qqwA1 ASN 79 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.89 2qqwA1 ASN 79 HD22 -0.03 0.35 -0.16 -0.04 7.74 7.85 2qqwA1 GLY 80 H 0.02 0.46 -0.19 -0.55 8.43 8.18 2qqwA1 GLY 80 HA2 0.15 0.07 0.29 -0.51 4.01 4.02 2qqwA1 GLY 80 HA3 0.25 0.07 0.71 -0.51 4.01 4.53 2qqwA1 CYS 81 H 0.33 0.45 0.14 -0.55 8.50 8.88 2qqwA1 CYS 81 HA 0.31 0.19 0.97 -0.75 4.58 5.30 2qqwA1 CYS 81 HB2 0.20 0.10 0.21 -0.04 2.97 3.44 2qqwA1 CYS 81 HB3 -0.12 0.02 -0.03 -0.04 2.97 2.80 2qqwA1 TRP 82 H 0.50 0.37 0.06 -0.55 7.97 8.36 2qqwA1 TRP 82 HA 0.29 0.05 0.36 -0.75 4.62 4.56 2qqwA1 TRP 82 HB2 0.18 0.09 0.07 -0.04 3.23 3.52 2qqwA1 TRP 82 HB3 0.19 -0.21 0.19 -0.04 3.23 3.36 2qqwA1 TRP 82 HD1 0.25 -0.11 -0.40 -0.04 7.22 6.92 2qqwA1 TRP 82 HE1 0.43 0.01 -0.06 -0.04 10.20 10.54 2qqwA1 TRP 82 HE3 0.10 -0.04 -0.04 -0.04 7.59 7.57 2qqwA1 TRP 82 HZ2 0.23 0.00 -0.06 -0.04 7.44 7.58 2qqwA1 TRP 82 HZ3 0.04 0.01 -0.07 -0.04 7.13 7.08 2qqwA1 TRP 82 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.11 2qqwA1 SER 83 H 0.38 -0.01 0.16 -0.55 8.46 8.45 2qqwA1 SER 83 HA 0.12 0.14 0.26 -0.75 4.49 4.25 2qqwA1 SER 83 HB2 0.16 -0.12 0.16 -0.04 3.95 4.10 2qqwA1 SER 83 HB3 0.08 0.12 0.15 -0.04 3.93 4.24 2qqwA1 GLY 84 H 0.09 0.31 0.32 -0.55 8.43 8.61 2qqwA1 GLY 84 HA2 0.18 0.11 0.57 -0.51 4.01 4.36 2qqwA1 GLY 84 HA3 0.45 0.13 0.60 -0.51 4.01 4.68 2qqwA1 SER 85 H 0.16 0.62 0.36 -0.55 8.46 9.05 2qqwA1 SER 85 HA 0.12 0.03 1.03 -0.75 4.49 4.92 2qqwA1 SER 85 HB2 0.14 0.09 -0.58 -0.04 3.95 3.56 2qqwA1 SER 85 HB3 0.17 -0.00 0.01 -0.04 3.93 4.06 2qqwA1 ALA 86 H 0.14 0.22 0.20 -0.55 8.40 8.41 2qqwA1 ALA 86 HA 0.08 0.34 1.17 -0.75 4.34 5.18 2qqwA1 ALA 86 HB3 0.12 0.03 -0.06 -0.04 1.41 1.46 2qqwA1 THR 87 H 0.09 0.76 0.46 -0.55 8.28 9.04 2qqwA1 THR 87 HA 0.20 0.14 0.98 -0.75 4.39 4.95 2qqwA1 THR 87 HB -0.04 0.00 0.11 -0.04 4.32 4.35 2qqwA1 THR 87 HG23 0.09 0.03 -0.07 -0.04 1.22 1.23 2qqwA1 ILE 88 H 0.20 0.15 0.14 -0.55 8.25 8.19 2qqwA1 ILE 88 HA 0.07 0.21 0.94 -0.75 4.18 4.65 2qqwA1 ILE 88 HB 0.21 -0.09 0.18 -0.04 1.89 2.15 2qqwA1 ILE 88 HG12 0.22 -0.06 -0.01 -0.04 1.49 1.59 2qqwA1 ILE 88 HG13 0.22 0.00 0.09 -0.04 1.21 1.48 2qqwA1 ILE 88 HG23 0.16 0.05 -0.18 -0.04 0.93 0.92 2qqwA1 ILE 88 HD13 0.15 0.03 -0.11 -0.04 0.88 0.91 2qqwA1 LEU 89 H -0.05 0.72 0.21 -0.55 8.37 8.71 2qqwA1 LEU 89 HA 0.11 0.07 0.40 -0.75 4.35 4.18 2qqwA1 LEU 89 HB2 -0.05 -0.03 0.10 -0.04 1.64 1.62 2qqwA1 LEU 89 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.61 2qqwA1 LEU 89 HG -0.30 0.16 0.03 -0.04 1.64 1.50 2qqwA1 LEU 89 HD13 -0.31 -0.01 -0.05 -0.04 0.93 0.53 2qqwA1 LEU 89 HD23 -0.96 -0.02 -0.11 -0.04 0.89 -0.25 2qqwA1 PRO 90 HA 0.16 0.11 0.16 -0.51 4.44 4.36 2qqwA1 PRO 90 HB2 0.12 0.03 0.00 -0.04 2.28 2.39 2qqwA1 PRO 90 HB3 0.13 0.03 0.12 -0.04 2.02 2.25 2qqwA1 PRO 90 HG2 0.21 0.05 0.06 -0.04 2.03 2.31 2qqwA1 PRO 90 HG3 0.26 0.05 0.09 -0.04 2.03 2.39 2qqwA1 PRO 90 HD2 0.23 0.09 0.12 -0.04 3.68 4.08 2qqwA1 PRO 90 HD3 0.52 0.12 0.21 -0.04 3.65 4.45 2qqwA1 ASN 91 H 0.09 0.05 -0.55 -0.55 8.53 7.57 2qqwA1 ASN 91 HA 0.07 0.17 0.73 -0.75 4.76 4.97 2qqwA1 ASN 91 HB2 0.04 0.02 0.17 -0.04 2.88 3.07 2qqwA1 ASN 91 HB3 0.05 -0.00 0.05 -0.04 2.79 2.85 2qqwA1 ASN 91 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 2qqwA1 ASN 91 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 2qqwA1 GLY 92 H 0.10 0.61 -0.25 -0.55 8.43 8.34 2qqwA1 GLY 92 HA2 0.14 -0.02 0.27 -0.51 4.01 3.89 2qqwA1 GLY 92 HA3 0.12 0.09 0.55 -0.51 4.01 4.26 2qqwA1 LYS 93 H 0.05 -0.03 -0.53 -0.55 8.42 7.36 2qqwA1 LYS 93 HA -0.05 0.15 0.47 -0.75 4.32 4.14 2qqwA1 LYS 93 HB2 -0.02 0.01 0.03 -0.04 1.87 1.85 2qqwA1 LYS 93 HB3 -0.05 -0.13 0.05 -0.04 1.79 1.63 2qqwA1 LYS 93 HG2 -0.13 0.12 -0.30 -0.04 1.46 1.11 2qqwA1 LYS 93 HG3 -0.14 0.03 0.03 -0.04 1.46 1.34 2qqwA1 LYS 93 HD2 -0.06 -0.04 -0.02 -0.04 1.69 1.53 2qqwA1 LYS 93 HD3 -0.09 -0.07 -0.06 -0.04 1.68 1.42 2qqwA1 LYS 93 HE2 -0.11 0.06 -0.03 -0.04 2.99 2.87 2qqwA1 LYS 93 HE3 -0.13 0.04 0.02 -0.04 2.99 2.88 2qqwA1 PRO 94 HA -0.01 0.17 0.88 -0.51 4.44 4.97 2qqwA1 PRO 94 HB2 0.05 0.04 -0.07 -0.04 2.28 2.26 2qqwA1 PRO 94 HB3 -0.04 0.01 0.05 -0.04 2.02 2.00 2qqwA1 PRO 94 HG2 -0.56 0.01 0.11 -0.04 2.03 1.55 2qqwA1 PRO 94 HG3 -1.01 0.04 0.10 -0.04 2.03 1.12 2qqwA1 PRO 94 HD2 -0.41 0.04 0.27 -0.04 3.68 3.54 2qqwA1 PRO 94 HD3 -0.50 0.22 0.34 -0.04 3.65 3.67 2qqwA1 VAL 95 H -0.01 0.70 0.47 -0.55 8.24 8.85 2qqwA1 VAL 95 HA 0.18 0.27 0.94 -0.75 4.13 4.76 2qqwA1 VAL 95 HB 0.05 0.03 0.08 -0.04 2.12 2.24 2qqwA1 VAL 95 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.74 2qqwA1 VAL 95 HG23 -0.35 -0.03 0.01 -0.04 0.95 0.55 2qqwA1 ILE 96 H 0.12 0.58 0.32 -0.55 8.25 8.72 2qqwA1 ILE 96 HA -0.01 0.34 1.22 -0.75 4.18 4.99 2qqwA1 ILE 96 HB -0.51 -0.06 0.05 -0.04 1.89 1.32 2qqwA1 ILE 96 HG12 -0.23 0.02 -0.26 -0.04 1.49 0.98 2qqwA1 ILE 96 HG13 -0.30 -0.08 -0.38 -0.04 1.21 0.41 2qqwA1 ILE 96 HG23 -0.50 -0.00 -0.41 -0.04 0.93 -0.03 2qqwA1 ILE 96 HD13 -1.70 0.01 -0.22 -0.04 0.88 -1.07 2qqwA1 LEU 97 H 0.04 0.52 0.32 -0.55 8.37 8.70 2qqwA1 LEU 97 HA -0.09 0.27 1.04 -0.75 4.35 4.82 2qqwA1 LEU 97 HB2 -0.06 0.09 0.14 -0.04 1.64 1.78 2qqwA1 LEU 97 HB3 -0.22 -0.03 -0.02 -0.04 1.64 1.34 2qqwA1 LEU 97 HG 0.01 -0.05 -0.15 -0.04 1.64 1.41 2qqwA1 LEU 97 HD13 -0.55 -0.00 -0.12 -0.04 0.93 0.22 2qqwA1 LEU 97 HD23 -0.35 0.01 -0.16 -0.04 0.89 0.36 2qqwA1 TYR 98 H -0.20 0.72 0.37 -0.55 8.29 8.62 2qqwA1 TYR 98 HA 0.03 0.19 0.92 -0.75 4.56 4.95 2qqwA1 TYR 98 HB2 0.06 0.24 -0.10 -0.04 3.06 3.22 2qqwA1 TYR 98 HB3 -0.37 -0.06 -0.39 -0.04 2.98 2.12 2qqwA1 TYR 98 HD2 -0.25 0.15 -0.29 -0.04 7.15 6.71 2qqwA1 TYR 98 HE2 -0.20 0.00 -0.32 -0.04 6.85 6.29 2qqwA1 THR 99 H 0.20 0.54 0.18 -0.55 8.28 8.65 2qqwA1 THR 99 HA -0.24 0.33 0.94 -0.75 4.39 4.67 2qqwA1 THR 99 HB 0.21 -0.10 0.16 -0.04 4.32 4.55 2qqwA1 THR 99 HG23 -0.14 0.02 -0.07 -0.04 1.22 0.98 2qqwA1 GLY 100 H -0.27 0.71 0.46 -0.55 8.43 8.79 2qqwA1 GLY 100 HA2 -0.06 0.24 1.09 -0.51 4.01 4.77 2qqwA1 GLY 100 HA3 -0.12 0.19 0.52 -0.51 4.01 4.09 2qqwA1 ILE 101 H -0.16 0.41 0.16 -0.55 8.25 8.10 2qqwA1 ILE 101 HA -0.26 0.36 0.95 -0.75 4.18 4.47 2qqwA1 ILE 101 HB -0.14 -0.16 -0.15 -0.04 1.89 1.39 2qqwA1 ILE 101 HG12 -0.71 -0.00 -0.26 -0.04 1.49 0.48 2qqwA1 ILE 101 HG13 -0.51 0.04 -0.20 -0.04 1.21 0.49 2qqwA1 ILE 101 HG23 -0.15 0.04 -0.17 -0.04 0.93 0.60 2qqwA1 ILE 101 HD13 -1.52 0.03 -0.29 -0.04 0.88 -0.94 2qqwA1 ASP 102 H -0.10 0.48 0.19 -0.55 8.40 8.42 2qqwA1 ASP 102 HA -0.05 0.34 0.58 -0.75 4.63 4.75 2qqwA1 ASP 102 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 2qqwA1 ASP 102 HB3 -0.03 0.08 0.08 -0.04 2.70 2.79 2qqwA1 PRO 103 HA -0.03 0.12 0.37 -0.51 4.44 4.38 2qqwA1 PRO 103 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 2qqwA1 PRO 103 HB3 -0.03 0.04 0.15 -0.04 2.02 2.13 2qqwA1 PRO 103 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.03 2qqwA1 PRO 103 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 2qqwA1 PRO 103 HD2 -0.03 0.07 0.23 -0.04 3.68 3.91 2qqwA1 PRO 103 HD3 -0.05 0.29 0.35 -0.04 3.65 4.21 2qqwA1 LYS 104 H -0.03 0.07 -0.35 -0.55 8.42 7.55 2qqwA1 LYS 104 HA -0.01 0.20 0.74 -0.75 4.32 4.49 2qqwA1 LYS 104 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.80 2qqwA1 LYS 104 HB3 -0.02 0.02 0.12 -0.04 1.79 1.88 2qqwA1 LYS 104 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 2qqwA1 LYS 104 HG3 -0.01 0.02 -0.11 -0.04 1.46 1.31 2qqwA1 LYS 104 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 2qqwA1 LYS 104 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2qqwA1 LYS 104 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2qqwA1 LYS 104 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2qqwA1 ASN 105 H -0.03 0.46 -0.41 -0.55 8.53 8.00 2qqwA1 ASN 105 HA -0.06 0.08 0.21 -0.75 4.76 4.25 2qqwA1 ASN 105 HB2 -0.01 0.08 -0.10 -0.04 2.88 2.81 2qqwA1 ASN 105 HB3 -0.01 -0.03 0.15 -0.04 2.79 2.86 2qqwA1 ASN 105 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 2qqwA1 ASN 105 HD22 -0.00 -0.07 -0.35 -0.04 7.74 7.28 2qqwA1 GLN 106 H -0.06 -0.01 -0.13 -0.55 8.47 7.72 2qqwA1 GLN 106 HA -0.04 0.24 0.82 -0.75 4.36 4.62 2qqwA1 GLN 106 HB2 -0.04 -0.11 0.00 -0.04 2.15 1.96 2qqwA1 GLN 106 HB3 -0.02 0.07 -0.00 -0.04 2.02 2.03 2qqwA1 GLN 106 HG2 -0.03 0.11 -0.23 -0.04 2.40 2.21 2qqwA1 GLN 106 HG3 -0.03 -0.12 -0.26 -0.04 2.39 1.94 2qqwA1 GLN 106 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 2qqwA1 GLN 106 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 2qqwA1 GLN 107 H -0.02 0.58 0.33 -0.55 8.47 8.80 2qqwA1 GLN 107 HA -0.22 0.20 0.80 -0.75 4.36 4.39 2qqwA1 GLN 107 HB2 0.05 -0.06 0.20 -0.04 2.15 2.30 2qqwA1 GLN 107 HB3 -0.07 0.17 0.03 -0.04 2.02 2.10 2qqwA1 GLN 107 HG2 -0.52 -0.03 -0.11 -0.04 2.40 1.70 2qqwA1 GLN 107 HG3 -0.24 0.01 -0.08 -0.04 2.39 2.03 2qqwA1 GLN 107 HE21 0.30 0.14 -0.09 -0.04 6.97 7.27 2qqwA1 GLN 107 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.56 2qqwA1 VAL 108 H -0.15 0.70 0.51 -0.55 8.24 8.76 2qqwA1 VAL 108 HA 0.02 0.22 1.12 -0.75 4.13 4.73 2qqwA1 VAL 108 HB -0.07 -0.01 0.14 -0.04 2.12 2.14 2qqwA1 VAL 108 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 2qqwA1 VAL 108 HG23 -0.09 0.00 -0.02 -0.04 0.95 0.81 2qqwA1 GLN 109 H -0.18 0.91 0.45 -0.55 8.47 9.10 2qqwA1 GLN 109 HA -0.38 0.26 0.95 -0.75 4.36 4.44 2qqwA1 GLN 109 HB2 -0.42 -0.15 0.13 -0.04 2.15 1.66 2qqwA1 GLN 109 HB3 -0.46 0.01 -0.04 -0.04 2.02 1.49 2qqwA1 GLN 109 HG2 -0.53 0.06 -0.10 -0.04 2.40 1.79 2qqwA1 GLN 109 HG3 -0.66 -0.03 -0.18 -0.04 2.39 1.47 2qqwA1 GLN 109 HE21 -0.53 0.36 -0.19 -0.04 6.97 6.57 2qqwA1 GLN 109 HE22 -1.35 -0.02 -0.22 -0.04 7.69 6.05 2qqwA1 ASN 110 H -0.59 1.08 0.50 -0.55 8.53 8.97 2qqwA1 ASN 110 HA -0.45 -0.06 1.05 -0.75 4.76 4.55 2qqwA1 ASN 110 HB2 -1.62 0.10 -0.05 -0.04 2.88 1.27 2qqwA1 ASN 110 HB3 -0.59 0.03 -0.04 -0.04 2.79 2.15 2qqwA1 ASN 110 HD21 0.01 0.52 -0.13 -0.04 7.03 7.40 2qqwA1 ASN 110 HD22 -0.44 0.00 -0.22 -0.04 7.74 7.05 2qqwA1 ILE 111 H -0.28 0.06 0.23 -0.55 8.25 7.71 2qqwA1 ILE 111 HA -0.05 0.43 1.16 -0.75 4.18 4.96 2qqwA1 ILE 111 HB -0.04 -0.04 0.01 -0.04 1.89 1.78 2qqwA1 ILE 111 HG12 0.07 0.02 -0.11 -0.04 1.49 1.43 2qqwA1 ILE 111 HG13 0.10 0.09 -0.00 -0.04 1.21 1.36 2qqwA1 ILE 111 HG23 -0.04 -0.03 0.02 -0.04 0.93 0.83 2qqwA1 ILE 111 HD13 0.26 -0.02 -0.03 -0.04 0.88 1.05 2qqwA1 ALA 112 H 0.02 0.66 0.37 -0.55 8.40 8.91 2qqwA1 ALA 112 HA 0.06 0.18 0.75 -0.75 4.34 4.57 2qqwA1 ALA 112 HB3 -0.10 0.00 -0.09 -0.04 1.41 1.18 2qqwA1 GLU 113 H 0.09 0.73 0.33 -0.55 8.60 9.21 2qqwA1 GLU 113 HA 0.02 0.23 0.98 -0.75 4.29 4.77 2qqwA1 GLU 113 HB2 -0.04 -0.02 0.10 -0.04 2.09 2.09 2qqwA1 GLU 113 HB3 -0.12 0.14 0.06 -0.04 1.99 2.03 2qqwA1 GLU 113 HG2 -0.05 0.05 0.03 -0.04 2.34 2.34 2qqwA1 GLU 113 HG3 0.00 -0.08 -0.16 -0.04 2.34 2.07 2qqwA1 PRO 114 HA -1.24 0.18 0.66 -0.51 4.44 3.53 2qqwA1 PRO 114 HB2 -0.55 -0.11 -0.14 -0.04 2.28 1.44 2qqwA1 PRO 114 HB3 -1.08 0.06 0.01 -0.04 2.02 0.98 2qqwA1 PRO 114 HG2 -0.63 0.02 0.10 -0.04 2.03 1.48 2qqwA1 PRO 114 HG3 -1.43 0.09 0.03 -0.04 2.03 0.68 2qqwA1 PRO 114 HD2 -0.35 0.00 0.24 -0.04 3.68 3.52 2qqwA1 PRO 114 HD3 -0.35 0.34 0.35 -0.04 3.65 3.96 2qqwA1 LYS 115 H -0.36 0.79 0.33 -0.55 8.42 8.62 2qqwA1 LYS 115 HA -0.12 0.09 0.46 -0.75 4.32 3.99 2qqwA1 LYS 115 HB2 -0.08 0.05 -0.21 -0.04 1.87 1.59 2qqwA1 LYS 115 HB3 -0.09 -0.05 -0.02 -0.04 1.79 1.60 2qqwA1 LYS 115 HG2 -0.04 -0.04 -0.09 -0.04 1.46 1.25 2qqwA1 LYS 115 HG3 -0.04 -0.00 0.00 -0.04 1.46 1.37 2qqwA1 LYS 115 HD2 -0.00 -0.01 -0.10 -0.04 1.69 1.54 2qqwA1 LYS 115 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.55 2qqwA1 LYS 115 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.84 2qqwA1 LYS 115 HE3 -0.01 0.00 -0.29 -0.04 2.99 2.65 2qqwA1 ASN 116 H -0.20 0.16 -0.10 -0.55 8.53 7.85 2qqwA1 ASN 116 HA -0.07 0.18 0.83 -0.75 4.76 4.95 2qqwA1 ASN 116 HB2 -0.04 0.11 -0.10 -0.04 2.88 2.80 2qqwA1 ASN 116 HB3 -0.06 -0.02 0.16 -0.04 2.79 2.84 2qqwA1 ASN 116 HD21 -0.00 0.05 -0.06 -0.04 7.03 6.97 2qqwA1 ASN 116 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.73 2qqwA1 LEU 117 H -0.09 0.26 -0.02 -0.55 8.37 7.97 2qqwA1 LEU 117 HA -0.12 0.14 0.30 -0.75 4.35 3.91 2qqwA1 LEU 117 HB2 -0.04 -0.03 0.06 -0.04 1.64 1.59 2qqwA1 LEU 117 HB3 0.03 0.04 0.10 -0.04 1.64 1.76 2qqwA1 LEU 117 HG -0.18 0.03 -0.03 -0.04 1.64 1.42 2qqwA1 LEU 117 HD13 -0.07 -0.00 0.01 -0.04 0.93 0.82 2qqwA1 LEU 117 HD23 -0.22 0.02 0.07 -0.04 0.89 0.72 2qqwA1 SER 118 H -0.02 -0.10 -0.82 -0.55 8.46 6.98 2qqwA1 SER 118 HA 0.02 0.19 0.68 -0.75 4.49 4.62 2qqwA1 SER 118 HB2 -0.01 -0.04 -0.05 -0.04 3.95 3.81 2qqwA1 SER 118 HB3 -0.01 0.01 0.03 -0.04 3.93 3.93 2qqwA1 ASP 119 H -0.01 0.44 0.02 -0.55 8.40 8.30 2qqwA1 ASP 119 HA 0.01 0.11 0.67 -0.75 4.63 4.66 2qqwA1 ASP 119 HB2 0.00 -0.02 0.18 -0.04 2.71 2.84 2qqwA1 ASP 119 HB3 -0.00 0.02 0.20 -0.04 2.70 2.88 2qqwA1 PRO 120 HA 0.08 0.20 0.52 -0.51 4.44 4.72 2qqwA1 PRO 120 HB2 -0.28 0.07 0.02 -0.04 2.28 2.05 2qqwA1 PRO 120 HB3 -0.15 0.05 0.07 -0.04 2.02 1.95 2qqwA1 PRO 120 HG2 -0.62 0.01 0.03 -0.04 2.03 1.41 2qqwA1 PRO 120 HG3 -0.21 0.04 0.09 -0.04 2.03 1.91 2qqwA1 PRO 120 HD2 -0.07 -0.03 0.23 -0.04 3.68 3.77 2qqwA1 PRO 120 HD3 -0.06 0.31 0.36 -0.04 3.65 4.22 2qqwA1 TYR 121 H 0.00 0.05 -0.14 -0.55 8.29 7.64 2qqwA1 TYR 121 HA 0.11 0.24 0.63 -0.75 4.56 4.79 2qqwA1 TYR 121 HB2 -0.14 -0.09 -0.03 -0.04 3.06 2.76 2qqwA1 TYR 121 HB3 -0.51 0.10 0.03 -0.04 2.98 2.55 2qqwA1 TYR 121 HD2 0.03 0.01 -0.04 -0.04 7.15 7.11 2qqwA1 TYR 121 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 2qqwA1 LEU 122 H 0.18 0.18 -0.69 -0.55 8.37 7.49 2qqwA1 LEU 122 HA -0.00 -0.05 0.20 -0.75 4.35 3.74 2qqwA1 LEU 122 HB2 0.39 0.11 -0.22 -0.04 1.64 1.88 2qqwA1 LEU 122 HB3 -0.03 -0.04 0.00 -0.04 1.64 1.54 2qqwA1 LEU 122 HG 0.14 0.07 -0.22 -0.04 1.64 1.59 2qqwA1 LEU 122 HD13 -0.26 -0.01 -0.11 -0.04 0.93 0.51 2qqwA1 LEU 122 HD23 -0.36 0.03 -0.02 -0.04 0.89 0.50 2qqwA1 ARG 123 H 0.11 -0.08 -0.23 -0.55 8.46 7.71 2qqwA1 ARG 123 HA 0.28 0.22 0.22 -0.75 4.34 4.31 2qqwA1 ARG 123 HB2 0.03 -0.03 -0.02 -0.04 1.90 1.83 2qqwA1 ARG 123 HB3 0.08 -0.12 0.05 -0.04 1.80 1.76 2qqwA1 ARG 123 HG2 0.12 -0.00 -0.15 -0.04 1.67 1.59 2qqwA1 ARG 123 HG3 0.11 0.10 0.02 -0.04 1.67 1.86 2qqwA1 ARG 123 HD2 0.05 -0.08 -0.02 -0.04 3.22 3.13 2qqwA1 ARG 123 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.21 2qqwA1 GLU 124 H 0.01 -0.04 -0.10 -0.55 8.60 7.93 2qqwA1 GLU 124 HA 0.26 0.37 1.03 -0.75 4.29 5.19 2qqwA1 GLU 124 HB2 0.01 -0.16 0.04 -0.04 2.09 1.94 2qqwA1 GLU 124 HB3 0.06 0.07 -0.06 -0.04 1.99 2.03 2qqwA1 GLU 124 HG2 0.14 0.19 -0.13 -0.04 2.34 2.51 2qqwA1 GLU 124 HG3 0.09 -0.11 -0.25 -0.04 2.34 2.04 2qqwA1 TRP 125 H 0.25 0.35 0.23 -0.55 7.97 8.25 2qqwA1 TRP 125 HA -0.08 0.08 0.98 -0.75 4.62 4.84 2qqwA1 TRP 125 HB2 -0.21 0.18 0.00 -0.04 3.23 3.17 2qqwA1 TRP 125 HB3 -0.21 -0.03 -0.15 -0.04 3.23 2.80 2qqwA1 TRP 125 HD1 0.02 0.05 -0.37 -0.04 7.22 6.88 2qqwA1 TRP 125 HE1 0.12 0.39 -0.12 -0.04 10.20 10.55 2qqwA1 TRP 125 HE3 -0.21 -0.08 -0.65 -0.04 7.59 6.62 2qqwA1 TRP 125 HZ2 0.03 0.03 -0.16 -0.04 7.44 7.30 2qqwA1 TRP 125 HZ3 -0.18 0.02 -0.18 -0.04 7.13 6.74 2qqwA1 TRP 125 HH2 -0.15 -0.03 -0.25 -0.04 7.19 6.72 2qqwA1 LYS 126 H 0.02 1.00 0.32 -0.55 8.42 9.21 2qqwA1 LYS 126 HA 0.02 0.17 0.99 -0.75 4.32 4.74 2qqwA1 LYS 126 HB2 0.00 0.01 0.01 -0.04 1.87 1.85 2qqwA1 LYS 126 HB3 -0.02 -0.03 -0.11 -0.04 1.79 1.58 2qqwA1 LYS 126 HG2 -0.06 0.10 -0.17 -0.04 1.46 1.28 2qqwA1 LYS 126 HG3 -0.01 -0.08 -0.13 -0.04 1.46 1.19 2qqwA1 LYS 126 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.53 2qqwA1 LYS 126 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.56 2qqwA1 LYS 126 HE2 -0.04 -0.04 -0.07 -0.04 2.99 2.81 2qqwA1 LYS 126 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2qqwA1 LYS 127 H 0.05 0.19 0.14 -0.55 8.42 8.24 2qqwA1 LYS 127 HA 0.03 0.22 0.96 -0.75 4.32 4.77 2qqwA1 LYS 127 HB2 0.30 -0.04 0.05 -0.04 1.87 2.14 2qqwA1 LYS 127 HB3 0.16 0.07 0.04 -0.04 1.79 2.02 2qqwA1 LYS 127 HG2 0.02 0.06 -0.14 -0.04 1.46 1.36 2qqwA1 LYS 127 HG3 -0.00 -0.02 -0.08 -0.04 1.46 1.31 2qqwA1 LYS 127 HD2 0.17 -0.07 -0.06 -0.04 1.69 1.69 2qqwA1 LYS 127 HD3 0.31 -0.01 -0.12 -0.04 1.68 1.82 2qqwA1 LYS 127 HE2 -0.32 -0.00 -0.04 -0.04 2.99 2.58 2qqwA1 LYS 127 HE3 -0.23 0.04 -0.01 -0.04 2.99 2.75 2qqwA1 SER 128 H -0.06 0.23 0.17 -0.55 8.46 8.25 2qqwA1 SER 128 HA -0.01 0.11 0.42 -0.75 4.49 4.25 2qqwA1 SER 128 HB2 -0.03 0.07 0.10 -0.04 3.95 4.05 2qqwA1 SER 128 HB3 -0.12 0.01 0.15 -0.04 3.93 3.93 2qqwA1 PRO 129 HA 0.17 0.14 0.60 -0.51 4.44 4.84 2qqwA1 PRO 129 HB2 0.04 0.03 0.04 -0.04 2.28 2.35 2qqwA1 PRO 129 HB3 0.06 0.04 0.15 -0.04 2.02 2.23 2qqwA1 PRO 129 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2qqwA1 PRO 129 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 2qqwA1 PRO 129 HD2 0.00 0.04 0.25 -0.04 3.68 3.93 2qqwA1 PRO 129 HD3 0.03 0.20 0.20 -0.04 3.65 4.04 2qqwA1 LEU 130 H -0.04 0.01 -0.26 -0.55 8.37 7.53 2qqwA1 LEU 130 HA -0.02 0.14 0.49 -0.75 4.35 4.20 2qqwA1 LEU 130 HB2 -0.04 -0.04 -0.01 -0.04 1.64 1.51 2qqwA1 LEU 130 HB3 -0.02 0.06 0.08 -0.04 1.64 1.71 2qqwA1 LEU 130 HG -0.01 -0.06 0.01 -0.04 1.64 1.54 2qqwA1 LEU 130 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 2qqwA1 LEU 130 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 2qqwA1 ASN 131 H -0.32 0.21 -0.52 -0.55 8.53 7.35 2qqwA1 ASN 131 HA -0.31 -0.09 0.25 -0.75 4.76 3.86 2qqwA1 ASN 131 HB2 -2.05 0.15 0.02 -0.04 2.88 0.97 2qqwA1 ASN 131 HB3 -1.19 -0.01 -0.02 -0.04 2.79 1.53 2qqwA1 ASN 131 HD21 -0.30 0.23 0.27 -0.04 7.03 7.19 2qqwA1 ASN 131 HD22 -0.81 0.18 0.05 -0.04 7.74 7.11 2qqwA1 PRO 132 HA -0.29 0.04 0.42 -0.51 4.44 4.11 2qqwA1 PRO 132 HB2 -0.09 -0.04 -0.21 -0.04 2.28 1.91 2qqwA1 PRO 132 HB3 -0.10 0.02 0.02 -0.04 2.02 1.92 2qqwA1 PRO 132 HG2 -0.02 0.03 0.02 -0.04 2.03 2.01 2qqwA1 PRO 132 HG3 -0.01 -0.00 0.03 -0.04 2.03 2.00 2qqwA1 PRO 132 HD2 0.03 0.14 0.33 -0.04 3.68 4.14 2qqwA1 PRO 132 HD3 0.09 -0.01 0.12 -0.04 3.65 3.80 2qqwA1 LEU 133 H -0.24 0.32 0.33 -0.55 8.37 8.24 2qqwA1 LEU 133 HA -0.03 0.19 0.74 -0.75 4.35 4.50 2qqwA1 LEU 133 HB2 -0.22 0.01 0.06 -0.04 1.64 1.45 2qqwA1 LEU 133 HB3 -0.06 -0.06 -0.11 -0.04 1.64 1.38 2qqwA1 LEU 133 HG 0.12 0.22 0.05 -0.04 1.64 1.99 2qqwA1 LEU 133 HD13 -0.10 0.00 -0.14 -0.04 0.93 0.66 2qqwA1 LEU 133 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 2qqwA1 MET 134 H -0.18 0.31 0.07 -0.55 8.47 8.11 2qqwA1 MET 134 HA -0.04 0.15 0.71 -0.75 4.52 4.59 2qqwA1 MET 134 HB2 -0.44 -0.06 0.00 -0.04 2.15 1.61 2qqwA1 MET 134 HB3 -0.39 0.03 -0.12 -0.04 2.03 1.52 2qqwA1 MET 134 HG2 -0.47 0.05 -0.12 -0.04 2.63 2.05 2qqwA1 MET 134 HG3 -0.32 0.02 -0.68 -0.04 2.56 1.54 2qqwA1 MET 134 HE3 -1.17 -0.01 -0.24 -0.04 2.10 0.63 2qqwA1 ALA 135 H 0.07 0.26 0.10 -0.55 8.40 8.28 2qqwA1 ALA 135 HA 0.16 0.24 0.91 -0.75 4.34 4.90 2qqwA1 ALA 135 HB3 0.00 0.01 -0.08 -0.04 1.41 1.31 2qqwA1 PRO 136 HA -0.27 -0.02 0.62 -0.51 4.44 4.26 2qqwA1 PRO 136 HB2 -0.12 0.08 -0.07 -0.04 2.28 2.14 2qqwA1 PRO 136 HB3 -0.28 0.04 -0.14 -0.04 2.02 1.60 2qqwA1 PRO 136 HG2 -0.03 -0.05 0.05 -0.04 2.03 1.95 2qqwA1 PRO 136 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 2qqwA1 PRO 136 HD2 0.06 0.03 0.14 -0.04 3.68 3.88 2qqwA1 PRO 136 HD3 0.26 0.36 0.17 -0.04 3.65 4.40 2qqwA1 ASP 137 H -0.11 0.06 0.22 -0.55 8.40 8.02 2qqwA1 ASP 137 HA -0.04 0.21 0.38 -0.75 4.63 4.42 2qqwA1 ASP 137 HB2 -0.03 -0.14 0.24 -0.04 2.71 2.74 2qqwA1 ASP 137 HB3 -0.03 0.24 -0.05 -0.04 2.70 2.83 2qqwA1 ALA 138 H -0.03 0.18 0.16 -0.55 8.40 8.16 2qqwA1 ALA 138 HA -0.04 0.18 0.57 -0.75 4.34 4.30 2qqwA1 ALA 138 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2qqwA1 VAL 139 H -0.03 0.01 -0.01 -0.55 8.24 7.66 2qqwA1 VAL 139 HA -0.03 0.14 0.57 -0.75 4.13 4.05 2qqwA1 VAL 139 HB -0.02 -0.07 0.11 -0.04 2.12 2.10 2qqwA1 VAL 139 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.87 2qqwA1 VAL 139 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.95 2qqwA1 ASN 140 H -0.05 -0.02 -0.10 -0.55 8.53 7.82 2qqwA1 ASN 140 HA -0.06 0.18 0.41 -0.75 4.76 4.53 2qqwA1 ASN 140 HB2 -0.10 0.08 0.05 -0.04 2.88 2.88 2qqwA1 ASN 140 HB3 -0.06 0.02 0.07 -0.04 2.79 2.78 2qqwA1 ASN 140 HD21 -0.10 0.30 0.24 -0.04 7.03 7.43 2qqwA1 ASN 140 HD22 -0.01 0.03 0.05 -0.04 7.74 7.77 2qqwA1 GLY 141 H -0.07 0.20 -0.34 -0.55 8.43 7.67 2qqwA1 GLY 141 HA2 -0.07 0.05 0.29 -0.51 4.01 3.77 2qqwA1 GLY 141 HA3 -0.07 0.06 0.27 -0.51 4.01 3.76 2qqwA1 ILE 142 H -0.15 -0.11 -0.31 -0.55 8.25 7.13 2qqwA1 ILE 142 HA -0.15 0.10 0.53 -0.75 4.18 3.90 2qqwA1 ILE 142 HB -0.39 -0.17 0.04 -0.04 1.89 1.33 2qqwA1 ILE 142 HG12 -0.20 0.06 -0.06 -0.04 1.49 1.25 2qqwA1 ILE 142 HG13 -0.20 -0.03 -0.17 -0.04 1.21 0.77 2qqwA1 ILE 142 HG23 -0.60 0.03 -0.19 -0.04 0.93 0.13 2qqwA1 ILE 142 HD13 -0.46 0.01 -0.10 -0.04 0.88 0.28 2qqwA1 ASN 143 H -0.10 0.20 0.20 -0.55 8.53 8.29 2qqwA1 ASN 143 HA -0.06 0.03 0.57 -0.75 4.76 4.54 2qqwA1 ASN 143 HB2 -0.08 0.14 0.25 -0.04 2.88 3.15 2qqwA1 ASN 143 HB3 -0.02 0.06 0.24 -0.04 2.79 3.03 2qqwA1 ASN 143 HD21 -0.01 -0.03 -0.00 -0.04 7.03 6.95 2qqwA1 ASN 143 HD22 -0.05 0.18 0.07 -0.04 7.74 7.89 2qqwA1 ALA 144 H -0.03 0.17 0.20 -0.55 8.40 8.20 2qqwA1 ALA 144 HA -0.00 0.15 0.35 -0.75 4.34 4.08 2qqwA1 ALA 144 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 2qqwA1 SER 145 H 0.02 0.05 -0.27 -0.55 8.46 7.71 2qqwA1 SER 145 HA 0.03 0.23 0.83 -0.75 4.49 4.84 2qqwA1 SER 145 HB2 0.04 -0.03 0.03 -0.04 3.95 3.95 2qqwA1 SER 145 HB3 0.06 0.01 0.17 -0.04 3.93 4.13 2qqwA1 SER 146 H 0.09 0.43 -0.53 -0.55 8.46 7.90 2qqwA1 SER 146 HA 0.14 0.10 0.68 -0.75 4.49 4.66 2qqwA1 SER 146 HB2 0.05 -0.00 0.08 -0.04 3.95 4.03 2qqwA1 SER 146 HB3 0.08 -0.11 0.18 -0.04 3.93 4.04 2qqwA1 PHE 147 H 0.18 0.14 -0.18 -0.55 8.34 7.93 2qqwA1 PHE 147 HA 0.04 0.20 0.72 -0.75 4.62 4.82 2qqwA1 PHE 147 HB2 -0.00 0.08 -0.21 -0.04 3.15 2.97 2qqwA1 PHE 147 HB3 -0.03 0.12 0.19 -0.04 3.06 3.30 2qqwA1 PHE 147 HD2 -0.02 0.23 0.05 -0.04 7.28 7.50 2qqwA1 PHE 147 HE2 0.00 -0.04 -0.31 -0.04 7.38 6.99 2qqwA1 PHE 147 HZ -0.21 -0.05 -0.24 -0.04 7.32 6.78 2qqwA1 ARG 148 H 0.07 0.67 0.17 -0.55 8.46 8.81 2qqwA1 ARG 148 HA -0.13 0.18 0.79 -0.75 4.34 4.43 2qqwA1 ARG 148 HB2 0.26 -0.08 0.10 -0.04 1.90 2.15 2qqwA1 ARG 148 HB3 0.17 0.04 -0.25 -0.04 1.80 1.71 2qqwA1 ARG 148 HG2 0.21 0.02 -0.07 -0.04 1.67 1.79 2qqwA1 ARG 148 HG3 0.22 -0.03 -0.13 -0.04 1.67 1.69 2qqwA1 ARG 148 HD2 0.58 -0.04 -0.04 -0.04 3.22 3.68 2qqwA1 ARG 148 HD3 0.64 0.03 -0.10 -0.04 3.22 3.74 2qqwA1 ASP 149 H 0.06 0.15 0.11 -0.55 8.40 8.18 2qqwA1 ASP 149 HA 0.11 0.13 0.21 -0.75 4.63 4.32 2qqwA1 ASP 149 HB2 0.11 0.06 0.27 -0.04 2.71 3.11 2qqwA1 ASP 149 HB3 0.10 0.11 0.11 -0.04 2.70 2.98 2qqwA1 PRO 150 HA -0.06 0.25 0.57 -0.51 4.44 4.68 2qqwA1 PRO 150 HB2 -0.15 0.12 -0.07 -0.04 2.28 2.14 2qqwA1 PRO 150 HB3 -0.28 -0.04 -0.06 -0.04 2.02 1.60 2qqwA1 PRO 150 HG2 -0.01 0.21 -0.16 -0.04 2.03 2.03 2qqwA1 PRO 150 HG3 -0.18 -0.04 -0.29 -0.04 2.03 1.47 2qqwA1 PRO 150 HD2 0.03 0.16 0.17 -0.04 3.68 4.01 2qqwA1 PRO 150 HD3 -0.15 0.06 -0.07 -0.04 3.65 3.44 2qqwA1 THR 151 H 0.07 0.17 0.22 -0.55 8.28 8.19 2qqwA1 THR 151 HA 0.17 0.21 0.66 -0.75 4.39 4.67 2qqwA1 THR 151 HB 0.33 -0.07 0.24 -0.04 4.32 4.78 2qqwA1 THR 151 HG23 0.22 0.15 -0.17 -0.04 1.22 1.38 2qqwA1 THR 152 H 0.26 0.10 0.18 -0.55 8.28 8.28 2qqwA1 THR 152 HA 0.24 0.07 0.53 -0.75 4.39 4.48 2qqwA1 THR 152 HB 0.32 -0.04 0.17 -0.04 4.32 4.73 2qqwA1 THR 152 HG23 0.33 -0.01 0.11 -0.04 1.22 1.61 2qqwA1 ALA 153 H 0.34 0.05 0.10 -0.55 8.40 8.35 2qqwA1 ALA 153 HA 0.42 0.26 0.90 -0.75 4.34 5.17 2qqwA1 ALA 153 HB3 0.42 -0.02 -0.02 -0.04 1.41 1.75 2qqwA1 TRP 154 H 0.17 0.52 0.28 -0.55 7.97 8.40 2qqwA1 TRP 154 HA 0.43 0.09 0.91 -0.75 4.62 5.29 2qqwA1 TRP 154 HB2 0.18 0.07 -0.06 -0.04 3.23 3.38 2qqwA1 TRP 154 HB3 0.27 0.08 -0.18 -0.04 3.23 3.36 2qqwA1 TRP 154 HD1 0.32 0.03 -0.25 -0.04 7.22 7.28 2qqwA1 TRP 154 HE1 0.45 -0.03 -0.11 -0.04 10.20 10.46 2qqwA1 TRP 154 HE3 0.32 0.07 -0.07 -0.04 7.59 7.88 2qqwA1 TRP 154 HZ2 -0.19 0.00 -0.15 -0.04 7.44 7.06 2qqwA1 TRP 154 HZ3 0.20 -0.00 -0.03 -0.04 7.13 7.26 2qqwA1 TRP 154 HH2 -0.15 -0.04 -0.20 -0.04 7.19 6.76 2qqwA1 LEU 155 H -0.07 0.13 0.10 -0.55 8.37 7.98 2qqwA1 LEU 155 HA -0.76 0.04 0.49 -0.75 4.35 3.37 2qqwA1 LEU 155 HB2 -1.51 -0.03 0.03 -0.04 1.64 0.10 2qqwA1 LEU 155 HB3 -0.36 0.01 0.08 -0.04 1.64 1.33 2qqwA1 LEU 155 HG -0.32 0.08 -0.14 -0.04 1.64 1.22 2qqwA1 LEU 155 HD13 -1.15 -0.01 -0.33 -0.04 0.93 -0.60 2qqwA1 LEU 155 HD23 -0.34 -0.00 -0.05 -0.04 0.89 0.46 2qqwA1 GLY 156 H -0.13 0.47 0.18 -0.55 8.43 8.41 2qqwA1 GLY 156 HA2 0.39 0.18 0.56 -0.51 4.01 4.63 2qqwA1 GLY 156 HA3 0.14 0.05 0.37 -0.51 4.01 4.06 2qqwA1 GLN 157 H 0.12 0.17 0.16 -0.55 8.47 8.37 2qqwA1 GLN 157 HA -0.24 0.12 0.45 -0.75 4.36 3.93 2qqwA1 GLN 157 HB2 -0.27 0.02 0.15 -0.04 2.15 2.01 2qqwA1 GLN 157 HB3 -0.10 -0.00 0.07 -0.04 2.02 1.94 2qqwA1 GLN 157 HG2 -0.17 -0.01 -0.01 -0.04 2.40 2.17 2qqwA1 GLN 157 HG3 -0.20 0.02 0.04 -0.04 2.39 2.20 2qqwA1 GLN 157 HE21 -0.35 -0.00 0.01 -0.04 6.97 6.59 2qqwA1 GLN 157 HE22 -0.23 0.00 0.03 -0.04 7.69 7.45 2qqwA1 ASP 158 H -0.01 0.07 -0.20 -0.55 8.40 7.72 2qqwA1 ASP 158 HA -0.03 0.15 0.48 -0.75 4.63 4.47 2qqwA1 ASP 158 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 2qqwA1 ASP 158 HB3 -0.02 0.00 0.05 -0.04 2.70 2.69 2qqwA1 LYS 159 H -0.03 0.36 -0.85 -0.55 8.42 7.35 2qqwA1 LYS 159 HA -0.10 0.07 0.21 -0.75 4.32 3.76 2qqwA1 LYS 159 HB2 -0.03 0.06 -0.11 -0.04 1.87 1.76 2qqwA1 LYS 159 HB3 -0.03 -0.02 0.25 -0.04 1.79 1.95 2qqwA1 LYS 159 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 2qqwA1 LYS 159 HG3 -0.02 0.08 -0.01 -0.04 1.46 1.47 2qqwA1 LYS 159 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2qqwA1 LYS 159 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 2qqwA1 LYS 159 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2qqwA1 LYS 159 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.89 2qqwA1 LYS 160 H -0.10 0.05 -0.19 -0.55 8.42 7.63 2qqwA1 LYS 160 HA -0.08 0.25 0.95 -0.75 4.32 4.68 2qqwA1 LYS 160 HB2 -0.03 0.07 -0.30 -0.04 1.87 1.56 2qqwA1 LYS 160 HB3 -0.02 -0.05 -0.07 -0.04 1.79 1.61 2qqwA1 LYS 160 HG2 -0.04 -0.04 -0.16 -0.04 1.46 1.18 2qqwA1 LYS 160 HG3 -0.04 0.01 -0.18 -0.04 1.46 1.20 2qqwA1 LYS 160 HD2 -0.03 -0.05 -0.12 -0.04 1.69 1.46 2qqwA1 LYS 160 HD3 -0.02 0.06 -0.10 -0.04 1.68 1.58 2qqwA1 LYS 160 HE2 -0.00 -0.04 -0.07 -0.04 2.99 2.84 2qqwA1 LYS 160 HE3 0.00 0.01 -0.09 -0.04 2.99 2.87 2qqwA1 TRP 161 H 0.07 0.78 0.35 -0.55 7.97 8.62 2qqwA1 TRP 161 HA 0.01 0.09 0.46 -0.75 4.62 4.42 2qqwA1 TRP 161 HB2 -0.45 -0.13 0.08 -0.04 3.23 2.69 2qqwA1 TRP 161 HB3 0.13 0.08 -0.14 -0.04 3.23 3.26 2qqwA1 TRP 161 HD1 -0.00 -0.05 -0.29 -0.04 7.22 6.84 2qqwA1 TRP 161 HE1 0.11 0.03 -0.16 -0.04 10.20 10.14 2qqwA1 TRP 161 HE3 0.28 0.09 -0.40 -0.04 7.59 7.52 2qqwA1 TRP 161 HZ2 0.06 -0.02 -0.04 -0.04 7.44 7.39 2qqwA1 TRP 161 HZ3 0.29 0.26 -0.48 -0.04 7.13 7.17 2qqwA1 TRP 161 HH2 0.13 0.06 -0.08 -0.04 7.19 7.26 2qqwA1 ARG 162 H -0.10 0.58 0.37 -0.55 8.46 8.75 2qqwA1 ARG 162 HA -0.01 0.39 1.04 -0.75 4.34 5.01 2qqwA1 ARG 162 HB2 -1.33 0.07 0.17 -0.04 1.90 0.77 2qqwA1 ARG 162 HB3 -1.31 -0.01 -0.01 -0.04 1.80 0.43 2qqwA1 ARG 162 HG2 0.13 -0.01 -0.02 -0.04 1.67 1.72 2qqwA1 ARG 162 HG3 -0.02 0.06 0.03 -0.04 1.67 1.70 2qqwA1 ARG 162 HD2 -0.03 0.00 -0.48 -0.04 3.22 2.67 2qqwA1 ARG 162 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.16 2qqwA1 VAL 163 H -0.08 0.55 0.35 -0.55 8.24 8.51 2qqwA1 VAL 163 HA -0.18 0.14 0.50 -0.75 4.13 3.83 2qqwA1 VAL 163 HB -0.26 -0.02 -0.23 -0.04 2.12 1.57 2qqwA1 VAL 163 HG13 -0.58 0.01 -0.23 -0.04 0.97 0.13 2qqwA1 VAL 163 HG23 -0.14 0.05 -0.09 -0.04 0.95 0.73 2qqwA1 ILE 164 H 0.20 0.19 0.14 -0.55 8.25 8.23 2qqwA1 ILE 164 HA 0.15 0.42 0.99 -0.75 4.18 4.99 2qqwA1 ILE 164 HB 0.21 -0.03 -0.15 -0.04 1.89 1.87 2qqwA1 ILE 164 HG12 0.51 -0.01 -0.10 -0.04 1.49 1.85 2qqwA1 ILE 164 HG13 0.27 -0.00 -0.05 -0.04 1.21 1.39 2qqwA1 ILE 164 HG23 0.23 -0.01 -0.26 -0.04 0.93 0.85 2qqwA1 ILE 164 HD13 0.13 -0.00 -0.21 -0.04 0.88 0.76 2qqwA1 ILE 165 H 0.17 0.39 0.14 -0.55 8.25 8.40 2qqwA1 ILE 165 HA 0.01 0.26 0.72 -0.75 4.18 4.41 2qqwA1 ILE 165 HB 0.04 -0.05 -0.07 -0.04 1.89 1.76 2qqwA1 ILE 165 HG12 -0.35 -0.00 -0.31 -0.04 1.49 0.79 2qqwA1 ILE 165 HG13 -0.13 -0.11 -0.94 -0.04 1.21 -0.01 2qqwA1 ILE 165 HG23 -0.54 0.03 -0.44 -0.04 0.93 -0.05 2qqwA1 ILE 165 HD13 -0.46 -0.00 -0.27 -0.04 0.88 0.10 2qqwA1 GLY 166 H 0.10 0.48 0.20 -0.55 8.43 8.67 2qqwA1 GLY 166 HA2 0.32 -0.04 0.61 -0.51 4.01 4.39 2qqwA1 GLY 166 HA3 0.23 0.23 0.49 -0.51 4.01 4.44 2qqwA1 SER 167 H 0.19 0.35 0.53 -0.55 8.46 8.99 2qqwA1 SER 167 HA 0.15 0.17 0.68 -0.75 4.49 4.73 2qqwA1 SER 167 HB2 0.25 0.02 -0.23 -0.04 3.95 3.96 2qqwA1 SER 167 HB3 0.07 -0.10 0.04 -0.04 3.93 3.89 2qqwA1 LYS 168 H 0.01 0.41 0.28 -0.55 8.42 8.57 2qqwA1 LYS 168 HA -0.15 0.16 0.53 -0.75 4.32 4.10 2qqwA1 LYS 168 HB2 -0.04 -0.06 -0.34 -0.04 1.87 1.39 2qqwA1 LYS 168 HB3 -0.03 0.05 -0.14 -0.04 1.79 1.62 2qqwA1 LYS 168 HG2 0.05 -0.05 -0.17 -0.04 1.46 1.25 2qqwA1 LYS 168 HG3 -0.01 0.05 -0.07 -0.04 1.46 1.40 2qqwA1 LYS 168 HD2 0.02 0.20 -0.21 -0.04 1.69 1.66 2qqwA1 LYS 168 HD3 0.06 -0.17 -0.14 -0.04 1.68 1.39 2qqwA1 LYS 168 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.91 2qqwA1 LYS 168 HE3 0.02 0.06 -0.09 -0.04 2.99 2.94 2qqwA1 ILE 169 H -0.13 0.37 0.20 -0.55 8.25 8.13 2qqwA1 ILE 169 HA -0.19 0.20 0.95 -0.75 4.18 4.39 2qqwA1 ILE 169 HB -0.20 0.06 0.10 -0.04 1.89 1.80 2qqwA1 ILE 169 HG12 -0.11 0.04 0.16 -0.04 1.49 1.54 2qqwA1 ILE 169 HG13 -0.05 -0.36 0.22 -0.04 1.21 0.98 2qqwA1 ILE 169 HG23 -0.14 0.03 0.01 -0.04 0.93 0.79 2qqwA1 ILE 169 HD13 -0.03 0.02 0.03 -0.04 0.88 0.86 2qqwA1 HIS 170 H -0.02 -0.15 0.12 -0.55 8.41 7.81 2qqwA1 HIS 170 HA -0.02 0.33 0.88 -0.75 4.63 5.07 2qqwA1 HIS 170 HB2 -0.03 -0.12 0.20 -0.04 3.26 3.28 2qqwA1 HIS 170 HB3 -0.01 0.04 0.10 -0.04 3.20 3.29 2qqwA1 HIS 170 HD2 -0.04 -0.03 -0.04 -0.04 6.97 6.82 2qqwA1 HIS 170 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71 2qqwA1 ARG 171 H 0.11 0.16 0.19 -0.55 8.46 8.36 2qqwA1 ARG 171 HA 0.05 0.27 0.78 -0.75 4.34 4.69 2qqwA1 ARG 171 HB2 0.04 -0.02 0.14 -0.04 1.90 2.02 2qqwA1 ARG 171 HB3 0.04 -0.00 0.18 -0.04 1.80 1.98 2qqwA1 ARG 171 HG2 0.04 -0.03 -0.06 -0.04 1.67 1.58 2qqwA1 ARG 171 HG3 0.03 0.05 0.03 -0.04 1.67 1.74 2qqwA1 ARG 171 HD2 0.05 0.04 0.05 -0.04 3.22 3.32 2qqwA1 ARG 171 HD3 0.04 0.03 -0.04 -0.04 3.22 3.21 2qqwA1 ARG 172 H 0.01 -0.14 -0.01 -0.55 8.46 7.77 2qqwA1 ARG 172 HA -0.03 0.16 0.73 -0.75 4.34 4.45 2qqwA1 ARG 172 HB2 -0.03 -0.00 0.12 -0.04 1.90 1.95 2qqwA1 ARG 172 HB3 -0.07 -0.22 0.26 -0.04 1.80 1.73 2qqwA1 ARG 172 HG2 -0.19 0.00 -0.07 -0.04 1.67 1.37 2qqwA1 ARG 172 HG3 -0.15 0.23 -0.32 -0.04 1.67 1.39 2qqwA1 ARG 172 HD2 0.10 0.02 -0.22 -0.04 3.22 3.08 2qqwA1 ARG 172 HD3 -0.05 -0.08 -0.02 -0.04 3.22 3.03 2qqwA1 GLY 173 H -0.15 0.33 0.41 -0.55 8.43 8.47 2qqwA1 GLY 173 HA2 -0.42 0.18 0.92 -0.51 4.01 4.18 2qqwA1 GLY 173 HA3 -0.84 0.20 0.45 -0.51 4.01 3.31 2qqwA1 LEU 174 H -0.63 0.48 0.23 -0.55 8.37 7.91 2qqwA1 LEU 174 HA -1.25 0.18 0.79 -0.75 4.35 3.31 2qqwA1 LEU 174 HB2 -0.16 0.08 0.11 -0.04 1.64 1.63 2qqwA1 LEU 174 HB3 -0.31 -0.03 -0.29 -0.04 1.64 0.97 2qqwA1 LEU 174 HG -0.08 0.01 -0.26 -0.04 1.64 1.28 2qqwA1 LEU 174 HD13 -0.13 0.01 -0.10 -0.04 0.93 0.67 2qqwA1 LEU 174 HD23 -0.16 -0.01 -0.22 -0.04 0.89 0.46 2qqwA1 ALA 175 H 0.08 0.49 0.24 -0.55 8.40 8.66 2qqwA1 ALA 175 HA 0.30 0.33 0.94 -0.75 4.34 5.16 2qqwA1 ALA 175 HB3 0.45 -0.03 0.03 -0.04 1.41 1.82 2qqwA1 ILE 176 H 0.19 0.56 0.15 -0.55 8.25 8.61 2qqwA1 ILE 176 HA 0.12 0.05 0.49 -0.75 4.18 4.08 2qqwA1 ILE 176 HB 0.40 -0.01 0.07 -0.04 1.89 2.31 2qqwA1 ILE 176 HG12 0.07 0.00 -0.08 -0.04 1.49 1.44 2qqwA1 ILE 176 HG13 0.15 0.01 -0.04 -0.04 1.21 1.28 2qqwA1 ILE 176 HG23 0.16 0.03 -0.16 -0.04 0.93 0.92 2qqwA1 ILE 176 HD13 0.20 -0.00 -0.06 -0.04 0.88 0.99 2qqwA1 THR 177 H 0.10 0.24 0.29 -0.55 8.28 8.37 2qqwA1 THR 177 HA 0.17 0.26 0.93 -0.75 4.39 5.00 2qqwA1 THR 177 HB 0.09 0.03 0.15 -0.04 4.32 4.56 2qqwA1 THR 177 HG23 0.12 0.00 -0.04 -0.04 1.22 1.27 2qqwA1 TYR 178 H 0.23 0.73 0.40 -0.55 8.29 9.11 2qqwA1 TYR 178 HA 0.14 0.15 0.89 -0.75 4.56 4.99 2qqwA1 TYR 178 HB2 -0.02 0.02 -0.07 -0.04 3.06 2.95 2qqwA1 TYR 178 HB3 0.40 -0.04 -0.22 -0.04 2.98 3.07 2qqwA1 TYR 178 HD2 0.16 -0.00 -0.56 -0.04 7.15 6.70 2qqwA1 TYR 178 HE2 0.20 0.02 -0.16 -0.04 6.85 6.87 2qqwA1 THR 179 H 0.22 0.58 0.29 -0.55 8.28 8.83 2qqwA1 THR 179 HA 0.16 0.57 1.14 -0.75 4.39 5.51 2qqwA1 THR 179 HB 0.01 -0.05 -0.01 -0.04 4.32 4.23 2qqwA1 THR 179 HG23 0.06 0.00 -0.11 -0.04 1.22 1.13 2qqwA1 SER 180 H -0.17 0.57 0.33 -0.55 8.46 8.64 2qqwA1 SER 180 HA -0.35 0.26 0.87 -0.75 4.49 4.52 2qqwA1 SER 180 HB2 -2.37 0.13 -0.26 -0.04 3.95 1.40 2qqwA1 SER 180 HB3 -1.69 0.01 -0.03 -0.04 3.93 2.17 2qqwA1 LYS 181 H -0.18 0.21 0.27 -0.55 8.42 8.16 2qqwA1 LYS 181 HA -0.01 0.27 0.95 -0.75 4.32 4.78 2qqwA1 LYS 181 HB2 -0.05 -0.04 0.14 -0.04 1.87 1.88 2qqwA1 LYS 181 HB3 -0.01 0.07 0.14 -0.04 1.79 1.95 2qqwA1 LYS 181 HG2 -0.03 0.12 0.02 -0.04 1.46 1.52 2qqwA1 LYS 181 HG3 -0.05 -0.06 -0.05 -0.04 1.46 1.26 2qqwA1 LYS 181 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.62 2qqwA1 LYS 181 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 2qqwA1 LYS 181 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.97 2qqwA1 LYS 181 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2qqwA1 ASP 182 H -0.15 -0.19 0.11 -0.55 8.40 7.63 2qqwA1 ASP 182 HA 0.11 0.31 0.86 -0.75 4.63 5.15 2qqwA1 ASP 182 HB2 0.02 0.09 0.07 -0.04 2.71 2.85 2qqwA1 ASP 182 HB3 -0.01 0.04 -0.17 -0.04 2.70 2.52 2qqwA1 PHE 183 H -0.33 -0.09 -0.02 -0.55 8.34 7.35 2qqwA1 PHE 183 HA -0.58 0.04 0.15 -0.75 4.62 3.48 2qqwA1 PHE 183 HB2 -0.35 -0.03 -0.45 -0.04 3.15 2.28 2qqwA1 PHE 183 HB3 -0.14 0.13 0.15 -0.04 3.06 3.16 2qqwA1 PHE 183 HD2 -1.04 -0.01 -0.05 -0.04 7.28 6.14 2qqwA1 PHE 183 HE2 -0.51 0.01 -0.12 -0.04 7.38 6.71 2qqwA1 PHE 183 HZ -0.15 0.02 -0.08 -0.04 7.32 7.07 2qqwA1 LEU 184 H -0.20 -0.26 -0.22 -0.55 8.37 7.14 2qqwA1 LEU 184 HA 0.13 0.23 0.64 -0.75 4.35 4.60 2qqwA1 LEU 184 HB2 -0.01 -0.07 -0.07 -0.04 1.64 1.45 2qqwA1 LEU 184 HB3 0.02 0.01 -0.00 -0.04 1.64 1.63 2qqwA1 LEU 184 HG 0.07 0.10 -0.46 -0.04 1.64 1.31 2qqwA1 LEU 184 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 2qqwA1 LEU 184 HD23 0.07 0.02 0.03 -0.04 0.89 0.97 2qqwA1 LYS 185 H -0.21 -0.16 0.07 -0.55 8.42 7.56 2qqwA1 LYS 185 HA 0.03 0.29 0.88 -0.75 4.32 4.76 2qqwA1 LYS 185 HB2 -0.05 -0.06 0.06 -0.04 1.87 1.79 2qqwA1 LYS 185 HB3 -0.08 -0.07 0.19 -0.04 1.79 1.79 2qqwA1 LYS 185 HG2 0.01 0.11 0.05 -0.04 1.46 1.60 2qqwA1 LYS 185 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.39 2qqwA1 LYS 185 HD2 -0.02 -0.07 -0.06 -0.04 1.69 1.50 2qqwA1 LYS 185 HD3 0.02 0.10 -0.20 -0.04 1.68 1.57 2qqwA1 LYS 185 HE2 0.01 0.03 -0.01 -0.04 2.99 2.99 2qqwA1 LYS 185 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 2qqwA1 TRP 186 H 0.28 0.36 0.07 -0.55 7.97 8.13 2qqwA1 TRP 186 HA 0.04 0.24 0.89 -0.75 4.62 5.04 2qqwA1 TRP 186 HB2 -0.03 0.13 -0.05 -0.04 3.23 3.24 2qqwA1 TRP 186 HB3 0.15 0.00 -0.21 -0.04 3.23 3.14 2qqwA1 TRP 186 HD1 -0.16 0.13 -0.41 -0.04 7.22 6.74 2qqwA1 TRP 186 HE1 -0.45 0.15 -0.45 -0.04 10.20 9.41 2qqwA1 TRP 186 HE3 0.02 -0.01 -0.65 -0.04 7.59 6.91 2qqwA1 TRP 186 HZ2 -2.69 0.04 -0.18 -0.04 7.44 4.58 2qqwA1 TRP 186 HZ3 -0.10 0.14 -0.53 -0.04 7.13 6.60 2qqwA1 TRP 186 HH2 -0.45 0.01 -0.30 -0.04 7.19 6.42 2qqwA1 GLU 187 H 0.20 0.66 0.32 -0.55 8.60 9.23 2qqwA1 GLU 187 HA 0.15 0.15 0.99 -0.75 4.29 4.82 2qqwA1 GLU 187 HB2 0.04 -0.04 -0.05 -0.04 2.09 1.99 2qqwA1 GLU 187 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 2qqwA1 GLU 187 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 2qqwA1 GLU 187 HG3 0.03 -0.00 0.04 -0.04 2.34 2.37 2qqwA1 LYS 188 H -0.16 0.11 0.11 -0.55 8.42 7.92 2qqwA1 LYS 188 HA -1.14 0.11 0.49 -0.75 4.32 3.02 2qqwA1 LYS 188 HB2 -0.72 -0.05 0.06 -0.04 1.87 1.12 2qqwA1 LYS 188 HB3 -0.25 -0.07 0.10 -0.04 1.79 1.53 2qqwA1 LYS 188 HG2 -0.25 0.37 -0.28 -0.04 1.46 1.26 2qqwA1 LYS 188 HG3 -0.45 -0.03 -0.07 -0.04 1.46 0.87 2qqwA1 LYS 188 HD2 -0.12 -0.11 -0.04 -0.04 1.69 1.38 2qqwA1 LYS 188 HD3 -0.13 -0.05 -0.07 -0.04 1.68 1.39 2qqwA1 LYS 188 HE2 -0.07 -0.06 -0.08 -0.04 2.99 2.74 2qqwA1 LYS 188 HE3 -0.10 0.02 -0.04 -0.04 2.99 2.83 2qqwA1 SER 189 H -0.20 0.57 0.39 -0.55 8.46 8.68 2qqwA1 SER 189 HA -0.05 0.04 0.61 -0.75 4.49 4.34 2qqwA1 SER 189 HB2 -0.00 0.10 0.19 -0.04 3.95 4.19 2qqwA1 SER 189 HB3 0.02 -0.05 0.10 -0.04 3.93 3.96 2qqwA1 PRO 190 HA -0.05 0.07 0.37 -0.51 4.44 4.32 2qqwA1 PRO 190 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.22 2qqwA1 PRO 190 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.06 2qqwA1 PRO 190 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 2qqwA1 PRO 190 HG3 -0.01 -0.00 0.09 -0.04 2.03 2.07 2qqwA1 PRO 190 HD2 -0.00 0.09 0.25 -0.04 3.68 3.97 2qqwA1 PRO 190 HD3 -0.03 0.13 0.21 -0.04 3.65 3.93 2qqwA1 GLU 191 H 0.01 0.08 -0.35 -0.55 8.60 7.80 2qqwA1 GLU 191 HA 0.01 0.16 0.73 -0.75 4.29 4.44 2qqwA1 GLU 191 HB2 0.06 0.03 0.02 -0.04 2.09 2.16 2qqwA1 GLU 191 HB3 0.08 0.13 -0.04 -0.04 1.99 2.12 2qqwA1 GLU 191 HG2 0.02 -0.13 -0.17 -0.04 2.34 2.02 2qqwA1 GLU 191 HG3 0.04 0.01 -0.04 -0.04 2.34 2.31 2qqwA1 PRO 192 HA 0.10 0.07 0.70 -0.51 4.44 4.79 2qqwA1 PRO 192 HB2 0.18 -0.03 -0.20 -0.04 2.28 2.19 2qqwA1 PRO 192 HB3 0.06 -0.03 -0.01 -0.04 2.02 2.00 2qqwA1 PRO 192 HG2 -0.06 -0.02 -0.02 -0.04 2.03 1.89 2qqwA1 PRO 192 HG3 -0.04 0.04 -0.02 -0.04 2.03 1.97 2qqwA1 PRO 192 HD2 0.04 0.06 0.17 -0.04 3.68 3.91 2qqwA1 PRO 192 HD3 -0.02 0.28 0.21 -0.04 3.65 4.08 2qqwA1 LEU 193 H 0.17 0.47 0.32 -0.55 8.37 8.78 2qqwA1 LEU 193 HA 0.19 0.24 0.61 -0.75 4.35 4.63 2qqwA1 LEU 193 HB2 0.13 0.04 0.10 -0.04 1.64 1.87 2qqwA1 LEU 193 HB3 0.13 -0.03 0.10 -0.04 1.64 1.80 2qqwA1 LEU 193 HG 0.04 -0.14 -0.08 -0.04 1.64 1.41 2qqwA1 LEU 193 HD13 0.03 0.05 -0.21 -0.04 0.93 0.76 2qqwA1 LEU 193 HD23 -0.82 -0.00 -0.14 -0.04 0.89 -0.12 2qqwA1 HIS 194 H 0.31 0.17 0.06 -0.55 8.41 8.41 2qqwA1 HIS 194 HA 0.17 0.16 0.37 -0.75 4.63 4.58 2qqwA1 HIS 194 HB2 0.34 0.07 -0.21 -0.04 3.26 3.42 2qqwA1 HIS 194 HB3 0.50 -0.07 -0.13 -0.04 3.20 3.46 2qqwA1 HIS 194 HD2 0.42 -0.06 -0.19 -0.04 6.97 7.10 2qqwA1 HIS 194 HE1 -0.02 -0.04 0.11 -0.04 7.75 7.75 2qqwA1 TYR 195 H -0.86 0.36 0.20 -0.55 8.29 7.44 2qqwA1 TYR 195 HA -0.66 0.17 0.66 -0.75 4.56 3.98 2qqwA1 TYR 195 HB2 -0.30 0.05 0.03 -0.04 3.06 2.80 2qqwA1 TYR 195 HB3 -0.23 0.00 -0.07 -0.04 2.98 2.63 2qqwA1 TYR 195 HD2 -0.10 -0.03 -0.28 -0.04 7.15 6.70 2qqwA1 TYR 195 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.73 2qqwA1 ASP 196 H -0.13 0.61 0.26 -0.55 8.40 8.58 2qqwA1 ASP 196 HA 0.03 0.12 0.78 -0.75 4.63 4.82 2qqwA1 ASP 196 HB2 0.57 -0.04 0.06 -0.04 2.71 3.25 2qqwA1 ASP 196 HB3 0.21 0.09 0.01 -0.04 2.70 2.97 2qqwA1 ASP 197 H 0.10 0.20 0.13 -0.55 8.40 8.28 2qqwA1 ASP 197 HA 0.06 -0.07 0.63 -0.75 4.63 4.50 2qqwA1 ASP 197 HB2 0.09 0.06 0.16 -0.04 2.71 2.97 2qqwA1 ASP 197 HB3 0.06 0.04 -0.01 -0.04 2.70 2.75 2qqwA1 GLY 198 H 0.04 0.04 -0.01 -0.55 8.43 7.96 2qqwA1 GLY 198 HA2 0.05 -0.07 0.36 -0.51 4.01 3.83 2qqwA1 GLY 198 HA3 0.05 0.09 0.36 -0.51 4.01 4.00 2qqwA1 SER 199 H 0.10 0.11 -0.18 -0.55 8.46 7.94 2qqwA1 SER 199 HA 0.11 0.14 0.69 -0.75 4.49 4.67 2qqwA1 SER 199 HB2 0.30 -0.03 -0.00 -0.04 3.95 4.17 2qqwA1 SER 199 HB3 0.25 0.01 -0.04 -0.04 3.93 4.10 2qqwA1 GLY 200 H 0.08 0.29 0.10 -0.55 8.43 8.36 2qqwA1 GLY 200 HA2 0.07 0.01 0.19 -0.51 4.01 3.77 2qqwA1 GLY 200 HA3 0.11 0.12 0.75 -0.51 4.01 4.47 2qqwA1 MET 201 H 0.12 0.09 0.09 -0.55 8.47 8.23 2qqwA1 MET 201 HA 0.13 0.12 0.22 -0.75 4.52 4.23 2qqwA1 MET 201 HB2 0.11 0.04 0.04 -0.04 2.15 2.30 2qqwA1 MET 201 HB3 0.15 -0.11 0.12 -0.04 2.03 2.15 2qqwA1 MET 201 HG2 0.16 0.00 -0.12 -0.04 2.63 2.63 2qqwA1 MET 201 HG3 0.21 0.01 -0.53 -0.04 2.56 2.21 2qqwA1 MET 201 HE3 0.19 0.01 -0.33 -0.04 2.10 1.93 2qqwA1 TRP 202 H 0.31 0.39 0.25 -0.55 7.97 8.36 2qqwA1 TRP 202 HA 0.11 0.15 0.81 -0.75 4.62 4.93 2qqwA1 TRP 202 HB2 0.10 -0.00 0.37 -0.04 3.23 3.65 2qqwA1 TRP 202 HB3 0.10 0.04 0.02 -0.04 3.23 3.35 2qqwA1 TRP 202 HD1 0.09 0.10 -0.37 -0.04 7.22 7.00 2qqwA1 TRP 202 HE1 0.06 -0.02 -0.08 -0.04 10.20 10.12 2qqwA1 TRP 202 HE3 0.10 0.06 -0.40 -0.04 7.59 7.31 2qqwA1 TRP 202 HZ2 0.10 -0.01 -0.23 -0.04 7.44 7.26 2qqwA1 TRP 202 HZ3 0.14 -0.03 -0.22 -0.04 7.13 6.98 2qqwA1 TRP 202 HH2 0.25 -0.05 -0.47 -0.04 7.19 6.88 2qqwA1 GLU 203 H 0.22 0.82 0.31 -0.55 8.60 9.40 2qqwA1 GLU 203 HA 0.18 0.17 0.84 -0.75 4.29 4.73 2qqwA1 GLU 203 HB2 0.15 -0.01 0.03 -0.04 2.09 2.21 2qqwA1 GLU 203 HB3 0.14 -0.05 0.08 -0.04 1.99 2.13 2qqwA1 GLU 203 HG2 0.19 0.02 -0.16 -0.04 2.34 2.34 2qqwA1 GLU 203 HG3 0.23 0.01 -0.10 -0.04 2.34 2.44 2qqwA1 CYS 204 H 0.11 0.08 0.12 -0.55 8.50 8.26 2qqwA1 CYS 204 HA 0.08 0.11 0.35 -0.75 4.58 4.37 2qqwA1 CYS 204 HB2 -0.04 -0.10 -0.11 -0.04 2.97 2.68 2qqwA1 CYS 204 HB3 0.04 0.22 0.02 -0.04 2.97 3.21 2qqwA1 PRO 205 HA 0.04 0.39 0.75 -0.51 4.44 5.11 2qqwA1 PRO 205 HB2 0.15 -0.04 -0.15 -0.04 2.28 2.20 2qqwA1 PRO 205 HB3 0.17 -0.05 -0.04 -0.04 2.02 2.06 2qqwA1 PRO 205 HG2 0.14 0.15 -0.01 -0.04 2.03 2.27 2qqwA1 PRO 205 HG3 0.18 -0.12 -0.13 -0.04 2.03 1.91 2qqwA1 PRO 205 HD2 0.12 0.18 0.23 -0.04 3.68 4.17 2qqwA1 PRO 205 HD3 0.16 0.03 -0.25 -0.04 3.65 3.56 2qqwA1 ASP 206 H 0.09 0.49 0.39 -0.55 8.40 8.82 2qqwA1 ASP 206 HA 0.24 0.09 0.68 -0.75 4.63 4.88 2qqwA1 ASP 206 HB2 0.22 0.20 -0.10 -0.04 2.71 3.00 2qqwA1 ASP 206 HB3 0.34 -0.10 0.02 -0.04 2.70 2.92 2qqwA1 PHE 207 H 0.31 0.23 0.09 -0.55 8.34 8.42 2qqwA1 PHE 207 HA -0.35 0.39 0.93 -0.75 4.62 4.83 2qqwA1 PHE 207 HB2 -0.19 -0.01 -0.23 -0.04 3.15 2.68 2qqwA1 PHE 207 HB3 -0.32 -0.02 0.03 -0.04 3.06 2.72 2qqwA1 PHE 207 HD2 -1.52 0.03 -0.11 -0.04 7.28 5.64 2qqwA1 PHE 207 HE2 -1.41 -0.02 -0.26 -0.04 7.38 5.65 2qqwA1 PHE 207 HZ -0.99 -0.07 -0.22 -0.04 7.32 6.00 2qqwA1 PHE 208 H -1.00 0.44 0.24 -0.55 8.34 7.46 2qqwA1 PHE 208 HA -0.34 0.20 0.82 -0.75 4.62 4.55 2qqwA1 PHE 208 HB2 -0.12 0.13 0.01 -0.04 3.15 3.13 2qqwA1 PHE 208 HB3 -0.06 -0.01 -0.20 -0.04 3.06 2.75 2qqwA1 PHE 208 HD2 -0.07 0.07 -0.31 -0.04 7.28 6.93 2qqwA1 PHE 208 HE2 0.00 -0.00 -0.22 -0.04 7.38 7.12 2qqwA1 PHE 208 HZ 0.04 -0.01 -0.22 -0.04 7.32 7.09 2qqwA1 PRO 209 HA -0.78 0.19 0.78 -0.51 4.44 4.12 2qqwA1 PRO 209 HB2 -0.28 -0.04 -0.14 -0.04 2.28 1.77 2qqwA1 PRO 209 HB3 -0.52 0.03 -0.01 -0.04 2.02 1.48 2qqwA1 PRO 209 HG2 -0.15 -0.00 -0.22 -0.04 2.03 1.62 2qqwA1 PRO 209 HG3 -0.12 0.16 -0.13 -0.04 2.03 1.89 2qqwA1 PRO 209 HD2 -0.04 -0.01 0.23 -0.04 3.68 3.82 2qqwA1 PRO 209 HD3 -0.17 0.28 0.17 -0.04 3.65 3.89 2qqwA1 VAL 210 H -0.28 0.60 0.34 -0.55 8.24 8.34 2qqwA1 VAL 210 HA -0.00 0.05 0.65 -0.75 4.13 4.07 2qqwA1 VAL 210 HB -0.01 0.03 -0.39 -0.04 2.12 1.71 2qqwA1 VAL 210 HG13 -0.06 0.03 -0.25 -0.04 0.97 0.65 2qqwA1 VAL 210 HG23 0.11 -0.00 -0.04 -0.04 0.95 0.98 2qqwA1 THR 211 H 0.02 0.20 0.07 -0.55 8.28 8.01 2qqwA1 THR 211 HA -0.04 0.12 0.58 -0.75 4.39 4.29 2qqwA1 THR 211 HB 0.01 0.03 -0.04 -0.04 4.32 4.28 2qqwA1 THR 211 HG23 0.05 -0.02 -0.31 -0.04 1.22 0.89 2qqwA1 ARG 212 H -0.08 0.38 0.25 -0.55 8.46 8.47 2qqwA1 ARG 212 HA -0.24 0.10 0.35 -0.75 4.34 3.80 2qqwA1 ARG 212 HB2 -0.20 -0.01 -0.09 -0.04 1.90 1.55 2qqwA1 ARG 212 HB3 -0.22 -0.02 0.12 -0.04 1.80 1.64 2qqwA1 ARG 212 HG2 -0.40 -0.06 -0.07 -0.04 1.67 1.10 2qqwA1 ARG 212 HG3 -2.07 0.00 -0.24 -0.04 1.67 -0.68 2qqwA1 ARG 212 HD2 -0.34 0.02 0.02 -0.04 3.22 2.88 2qqwA1 ARG 212 HD3 -0.23 -0.03 -0.05 -0.04 3.22 2.87 2qqwA1 PHE 213 H 0.02 0.09 -0.11 -0.55 8.34 7.78 2qqwA1 PHE 213 HA 0.06 0.19 0.76 -0.75 4.62 4.87 2qqwA1 PHE 213 HB2 0.02 -0.06 0.13 -0.04 3.15 3.20 2qqwA1 PHE 213 HB3 0.02 -0.02 0.02 -0.04 3.06 3.04 2qqwA1 PHE 213 HD2 0.03 -0.04 0.01 -0.04 7.28 7.24 2qqwA1 PHE 213 HE2 0.03 0.03 -0.01 -0.04 7.38 7.40 2qqwA1 PHE 213 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 2qqwA1 GLY 214 H 0.15 0.30 0.01 -0.55 8.43 8.35 2qqwA1 GLY 214 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 2qqwA1 GLY 214 HA3 0.03 0.14 0.66 -0.51 4.01 4.32 2qqwA1 SER 215 H -0.19 0.10 0.16 -0.55 8.46 7.99 2qqwA1 SER 215 HA -0.66 0.20 0.70 -0.75 4.49 3.98 2qqwA1 SER 215 HB2 -1.58 0.04 0.05 -0.04 3.95 2.42 2qqwA1 SER 215 HB3 -0.71 -0.04 0.04 -0.04 3.93 3.18 2qqwA1 ASN 216 H -0.08 -0.07 -0.03 -0.55 8.53 7.81 2qqwA1 ASN 216 HA -0.04 0.17 0.62 -0.75 4.76 4.76 2qqwA1 ASN 216 HB2 -0.01 -0.12 0.13 -0.04 2.88 2.84 2qqwA1 ASN 216 HB3 0.03 0.15 0.13 -0.04 2.79 3.07 2qqwA1 ASN 216 HD21 -0.04 -0.02 0.03 -0.04 7.03 6.96 2qqwA1 ASN 216 HD22 -0.02 -0.03 0.05 -0.04 7.74 7.71 2qqwA1 GLY 217 H 0.10 0.45 0.06 -0.55 8.43 8.50 2qqwA1 GLY 217 HA2 0.11 0.14 0.46 -0.51 4.01 4.20 2qqwA1 GLY 217 HA3 0.22 -0.12 0.01 -0.51 4.01 3.62 2qqwA1 VAL 218 H -0.02 0.28 0.05 -0.55 8.24 8.01 2qqwA1 VAL 218 HA -0.16 0.13 0.85 -0.75 4.13 4.19 2qqwA1 VAL 218 HB -0.13 0.15 -0.25 -0.04 2.12 1.86 2qqwA1 VAL 218 HG13 -0.14 0.06 -0.19 -0.04 0.97 0.66 2qqwA1 VAL 218 HG23 -0.04 -0.01 -0.31 -0.04 0.95 0.55 2qqwA1 GLU 219 H -0.55 0.13 0.05 -0.55 8.60 7.69 2qqwA1 GLU 219 HA -1.23 0.01 0.46 -0.75 4.29 2.78 2qqwA1 GLU 219 HB2 -0.30 0.06 0.15 -0.04 2.09 1.96 2qqwA1 GLU 219 HB3 -0.20 -0.10 0.08 -0.04 1.99 1.73 2qqwA1 GLU 219 HG2 -0.01 0.04 0.08 -0.04 2.34 2.41 2qqwA1 GLU 219 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 2qqwA1 THR 220 H -0.11 0.09 0.22 -0.55 8.28 7.93 2qqwA1 THR 220 HA -0.04 0.16 0.29 -0.75 4.39 4.05 2qqwA1 THR 220 HB 0.23 -0.01 0.12 -0.04 4.32 4.61 2qqwA1 THR 220 HG23 0.23 0.01 0.04 -0.04 1.22 1.46 2qqwA1 SER 221 H -0.01 -0.06 -0.30 -0.55 8.46 7.54 2qqwA1 SER 221 HA 0.09 0.23 0.76 -0.75 4.49 4.82 2qqwA1 SER 221 HB2 -0.04 -0.04 0.04 -0.04 3.95 3.87 2qqwA1 SER 221 HB3 -0.13 0.16 0.12 -0.04 3.93 4.03 2qqwA1 SER 222 H -0.16 0.15 -0.22 -0.55 8.46 7.68 2qqwA1 SER 222 HA -0.29 -0.08 0.29 -0.75 4.49 3.66 2qqwA1 SER 222 HB2 -0.15 0.26 0.04 -0.04 3.95 4.06 2qqwA1 SER 222 HB3 -0.09 0.04 -0.19 -0.04 3.93 3.65 2qqwA1 PHE 223 H -0.03 0.04 0.16 -0.55 8.34 7.95 2qqwA1 PHE 223 HA 0.09 0.23 0.83 -0.75 4.62 5.01 2qqwA1 PHE 223 HB2 0.04 -0.05 0.05 -0.04 3.15 3.14 2qqwA1 PHE 223 HB3 0.05 -0.01 0.01 -0.04 3.06 3.06 2qqwA1 PHE 223 HD2 0.06 -0.04 0.01 -0.04 7.28 7.27 2qqwA1 PHE 223 HE2 0.06 -0.07 -0.03 -0.04 7.38 7.30 2qqwA1 PHE 223 HZ 0.01 0.07 -0.36 -0.04 7.32 7.01 2qqwA1 GLY 224 H 0.25 0.15 0.12 -0.55 8.43 8.40 2qqwA1 GLY 224 HA2 0.08 0.14 0.50 -0.51 4.01 4.22 2qqwA1 GLY 224 HA3 0.11 -0.01 0.41 -0.51 4.01 4.01 2qqwA1 GLU 225 H 0.08 0.32 0.32 -0.55 8.60 8.78 2qqwA1 GLU 225 HA 0.06 0.08 0.45 -0.75 4.29 4.13 2qqwA1 GLU 225 HB2 0.05 0.08 0.22 -0.04 2.09 2.40 2qqwA1 GLU 225 HB3 0.05 -0.25 0.07 -0.04 1.99 1.82 2qqwA1 GLU 225 HG2 0.05 -0.02 0.04 -0.04 2.34 2.37 2qqwA1 GLU 225 HG3 0.07 0.01 0.06 -0.04 2.34 2.44 2qqwA1 PRO 226 HA 0.04 0.13 0.59 -0.51 4.44 4.69 2qqwA1 PRO 226 HB2 0.02 0.00 -0.00 -0.04 2.28 2.26 2qqwA1 PRO 226 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 2qqwA1 PRO 226 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 2qqwA1 PRO 226 HG3 0.02 0.07 0.11 -0.04 2.03 2.19 2qqwA1 PRO 226 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 2qqwA1 PRO 226 HD3 0.03 0.19 0.21 -0.04 3.65 4.05 2qqwA1 ASN 227 H 0.04 -0.04 -0.47 -0.55 8.53 7.51 2qqwA1 ASN 227 HA 0.04 0.23 0.80 -0.75 4.76 5.08 2qqwA1 ASN 227 HB2 0.03 0.02 0.12 -0.04 2.88 3.01 2qqwA1 ASN 227 HB3 0.03 -0.02 -0.08 -0.04 2.79 2.68 2qqwA1 ASN 227 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.94 2qqwA1 ASN 227 HD22 0.03 0.01 0.01 -0.04 7.74 7.74 2qqwA1 GLU 228 H 0.05 0.37 -0.23 -0.55 8.60 8.24 2qqwA1 GLU 228 HA 0.06 0.10 0.59 -0.75 4.29 4.28 2qqwA1 GLU 228 HB2 0.04 -0.10 0.14 -0.04 2.09 2.13 2qqwA1 GLU 228 HB3 0.04 0.04 0.03 -0.04 1.99 2.05 2qqwA1 GLU 228 HG2 0.04 0.03 0.04 -0.04 2.34 2.40 2qqwA1 GLU 228 HG3 0.04 0.23 -0.37 -0.04 2.34 2.20 2qqwA1 ILE 229 H 0.06 0.13 0.08 -0.55 8.25 7.97 2qqwA1 ILE 229 HA 0.03 0.17 0.47 -0.75 4.18 4.10 2qqwA1 ILE 229 HB 0.04 -0.05 0.09 -0.04 1.89 1.93 2qqwA1 ILE 229 HG12 0.05 0.07 -0.09 -0.04 1.49 1.48 2qqwA1 ILE 229 HG13 0.07 -0.12 -0.22 -0.04 1.21 0.90 2qqwA1 ILE 229 HG23 0.01 0.02 -0.11 -0.04 0.93 0.80 2qqwA1 ILE 229 HD13 0.12 0.01 -0.05 -0.04 0.88 0.92 2qqwA1 LEU 230 H 0.01 0.18 0.24 -0.55 8.37 8.26 2qqwA1 LEU 230 HA -0.07 0.21 1.00 -0.75 4.35 4.74 2qqwA1 LEU 230 HB2 0.00 -0.07 0.05 -0.04 1.64 1.58 2qqwA1 LEU 230 HB3 -0.17 0.08 -0.03 -0.04 1.64 1.48 2qqwA1 LEU 230 HG 0.01 0.01 -0.19 -0.04 1.64 1.42 2qqwA1 LEU 230 HD13 -0.03 -0.02 -0.33 -0.04 0.93 0.51 2qqwA1 LEU 230 HD23 -0.05 0.01 -0.32 -0.04 0.89 0.49 2qqwA1 LYS 231 H -0.14 0.64 0.32 -0.55 8.42 8.69 2qqwA1 LYS 231 HA -0.00 0.14 0.79 -0.75 4.32 4.49 2qqwA1 LYS 231 HB2 -0.08 0.00 -0.03 -0.04 1.87 1.72 2qqwA1 LYS 231 HB3 -0.02 0.01 0.09 -0.04 1.79 1.83 2qqwA1 LYS 231 HG2 -0.04 0.02 -0.40 -0.04 1.46 0.99 2qqwA1 LYS 231 HG3 -0.08 0.02 -0.16 -0.04 1.46 1.20 2qqwA1 LYS 231 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.57 2qqwA1 LYS 231 HD3 0.00 0.03 -0.06 -0.04 1.68 1.62 2qqwA1 LYS 231 HE2 0.02 0.06 -0.06 -0.04 2.99 2.96 2qqwA1 LYS 231 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2qqwA1 HIS 232 H 0.13 0.91 0.39 -0.55 8.41 9.29 2qqwA1 HIS 232 HA -0.33 0.24 1.11 -0.75 4.63 4.89 2qqwA1 HIS 232 HB2 0.17 -0.03 -0.14 -0.04 3.26 3.23 2qqwA1 HIS 232 HB3 -0.50 0.03 -0.22 -0.04 3.20 2.47 2qqwA1 HIS 232 HD2 -1.12 -0.00 -0.39 -0.04 6.97 5.42 2qqwA1 HIS 232 HE1 0.13 -0.02 -0.08 -0.04 7.75 7.74 2qqwA1 VAL 233 H -0.72 0.56 0.22 -0.55 8.24 7.74 2qqwA1 VAL 233 HA -0.31 0.31 0.92 -0.75 4.13 4.30 2qqwA1 VAL 233 HB -1.51 0.03 0.02 -0.04 2.12 0.63 2qqwA1 VAL 233 HG13 -0.28 -0.02 -0.30 -0.04 0.97 0.33 2qqwA1 VAL 233 HG23 -0.24 -0.01 -0.30 -0.04 0.95 0.36 2qqwA1 LEU 234 H -0.44 0.45 0.21 -0.55 8.37 8.05 2qqwA1 LEU 234 HA -0.21 0.33 1.04 -0.75 4.35 4.76 2qqwA1 LEU 234 HB2 -0.87 -0.02 -0.07 -0.04 1.64 0.64 2qqwA1 LEU 234 HB3 -0.63 -0.03 0.07 -0.04 1.64 1.02 2qqwA1 LEU 234 HG -0.29 0.06 -0.37 -0.04 1.64 1.00 2qqwA1 LEU 234 HD13 -0.14 0.02 -0.08 -0.04 0.93 0.70 2qqwA1 LEU 234 HD23 -0.15 -0.02 -0.19 -0.04 0.89 0.49 2qqwA1 LYS 235 H -0.06 0.66 0.29 -0.55 8.42 8.76 2qqwA1 LYS 235 HA -0.09 0.32 1.14 -0.75 4.32 4.94 2qqwA1 LYS 235 HB2 0.14 -0.08 -0.12 -0.04 1.87 1.77 2qqwA1 LYS 235 HB3 0.20 -0.05 0.07 -0.04 1.79 1.97 2qqwA1 LYS 235 HG2 -0.02 0.13 -0.03 -0.04 1.46 1.49 2qqwA1 LYS 235 HG3 0.32 -0.11 -0.18 -0.04 1.46 1.45 2qqwA1 LYS 235 HD2 0.23 0.00 -0.16 -0.04 1.69 1.72 2qqwA1 LYS 235 HD3 0.08 0.05 -0.51 -0.04 1.68 1.26 2qqwA1 LYS 235 HE2 0.05 -0.03 -0.25 -0.04 2.99 2.71 2qqwA1 LYS 235 HE3 0.26 -0.16 -0.15 -0.04 2.99 2.90 2qqwA1 ILE 236 H -0.12 0.61 0.37 -0.55 8.25 8.56 2qqwA1 ILE 236 HA -0.13 0.28 0.86 -0.75 4.18 4.44 2qqwA1 ILE 236 HB -0.57 -0.02 -0.07 -0.04 1.89 1.19 2qqwA1 ILE 236 HG12 -0.33 0.07 -0.04 -0.04 1.49 1.15 2qqwA1 ILE 236 HG13 -0.15 -0.07 -0.11 -0.04 1.21 0.84 2qqwA1 ILE 236 HG23 -1.11 -0.01 -0.32 -0.04 0.93 -0.55 2qqwA1 ILE 236 HD13 -0.79 -0.00 -0.16 -0.04 0.88 -0.11 2qqwA1 SER 237 H -0.01 0.83 0.20 -0.55 8.46 8.92 2qqwA1 SER 237 HA 0.01 0.25 1.04 -0.75 4.49 5.04 2qqwA1 SER 237 HB2 -0.11 0.03 -0.09 -0.04 3.95 3.73 2qqwA1 SER 237 HB3 -0.51 -0.05 -0.09 -0.04 3.93 3.25 2qqwA1 LEU 238 H 0.31 0.62 0.22 -0.55 8.37 8.98 2qqwA1 LEU 238 HA 0.25 0.30 0.82 -0.75 4.35 4.96 2qqwA1 LEU 238 HB2 0.39 0.03 0.21 -0.04 1.64 2.22 2qqwA1 LEU 238 HB3 0.20 -0.12 0.09 -0.04 1.64 1.78 2qqwA1 LEU 238 HG 0.10 -0.02 -0.15 -0.04 1.64 1.53 2qqwA1 LEU 238 HD13 -0.15 0.01 -0.02 -0.04 0.93 0.73 2qqwA1 LEU 238 HD23 0.33 0.08 -0.18 -0.04 0.89 1.08 2qqwA1 ASP 239 H 0.24 0.57 0.26 -0.55 8.40 8.92 2qqwA1 ASP 239 HA 0.17 0.04 0.28 -0.75 4.63 4.37 2qqwA1 ASP 239 HB2 0.18 0.05 0.09 -0.04 2.71 2.98 2qqwA1 ASP 239 HB3 0.12 -0.08 0.10 -0.04 2.70 2.81 2qqwA1 ASP 240 H 0.12 0.09 -0.24 -0.55 8.40 7.83 2qqwA1 ASP 240 HA 0.02 0.09 0.49 -0.75 4.63 4.49 2qqwA1 ASP 240 HB2 0.08 0.06 0.15 -0.04 2.71 2.96 2qqwA1 ASP 240 HB3 0.04 0.02 0.02 -0.04 2.70 2.75 2qqwA1 THR 241 H 0.08 0.08 -0.01 -0.55 8.28 7.88 2qqwA1 THR 241 HA -0.05 0.11 0.46 -0.75 4.39 4.16 2qqwA1 THR 241 HB 0.11 0.02 0.09 -0.04 4.32 4.50 2qqwA1 THR 241 HG23 0.12 -0.00 0.05 -0.04 1.22 1.35 2qqwA1 LYS 242 H -0.04 0.35 -0.30 -0.55 8.42 7.87 2qqwA1 LYS 242 HA -0.33 -0.00 0.23 -0.75 4.32 3.46 2qqwA1 LYS 242 HB2 -0.29 0.10 -0.23 -0.04 1.87 1.41 2qqwA1 LYS 242 HB3 -0.37 -0.04 0.27 -0.04 1.79 1.61 2qqwA1 LYS 242 HG2 -0.34 -0.07 0.01 -0.04 1.46 1.03 2qqwA1 LYS 242 HG3 -0.65 -0.06 0.01 -0.04 1.46 0.71 2qqwA1 LYS 242 HD2 -0.15 0.25 -0.10 -0.04 1.69 1.65 2qqwA1 LYS 242 HD3 -0.15 -0.04 -0.05 -0.04 1.68 1.40 2qqwA1 LYS 242 HE2 -0.08 -0.01 0.05 -0.04 2.99 2.90 2qqwA1 LYS 242 HE3 -0.12 -0.09 0.01 -0.04 2.99 2.74 2qqwA1 HIS 243 H 0.19 0.11 0.03 -0.55 8.41 8.19 2qqwA1 HIS 243 HA 0.09 0.32 0.93 -0.75 4.63 5.21 2qqwA1 HIS 243 HB2 -0.28 -0.10 -0.07 -0.04 3.26 2.77 2qqwA1 HIS 243 HB3 -0.49 0.07 0.10 -0.04 3.20 2.83 2qqwA1 HIS 243 HD2 -0.08 0.13 0.13 -0.04 6.97 7.10 2qqwA1 HIS 243 HE1 0.05 -0.10 0.02 -0.04 7.75 7.68 2qqwA1 ASP 244 H -0.02 0.28 0.27 -0.55 8.40 8.38 2qqwA1 ASP 244 HA -0.02 0.33 1.17 -0.75 4.63 5.36 2qqwA1 ASP 244 HB2 0.16 -0.05 0.14 -0.04 2.71 2.91 2qqwA1 ASP 244 HB3 0.05 0.06 -0.02 -0.04 2.70 2.75 2qqwA1 TYR 245 H 0.04 0.60 0.41 -0.55 8.29 8.79 2qqwA1 TYR 245 HA -0.24 0.28 1.04 -0.75 4.56 4.89 2qqwA1 TYR 245 HB2 -0.14 -0.08 0.02 -0.04 3.06 2.81 2qqwA1 TYR 245 HB3 -0.15 0.10 0.00 -0.04 2.98 2.90 2qqwA1 TYR 245 HD2 -0.05 0.11 -0.15 -0.04 7.15 7.02 2qqwA1 TYR 245 HE2 0.07 -0.05 -0.04 -0.04 6.85 6.79 2qqwA1 TYR 246 H -0.45 0.55 0.23 -0.55 8.29 8.08 2qqwA1 TYR 246 HA -0.20 0.36 0.87 -0.75 4.56 4.84 2qqwA1 TYR 246 HB2 -0.20 -0.03 -0.09 -0.04 3.06 2.70 2qqwA1 TYR 246 HB3 -0.45 -0.04 -0.18 -0.04 2.98 2.27 2qqwA1 TYR 246 HD2 -0.44 -0.06 -0.38 -0.04 7.15 6.22 2qqwA1 TYR 246 HE2 0.05 0.08 -0.35 -0.04 6.85 6.58 2qqwA1 THR 247 H -0.08 0.38 0.22 -0.55 8.28 8.24 2qqwA1 THR 247 HA -0.50 0.14 0.68 -0.75 4.39 3.96 2qqwA1 THR 247 HB -0.55 0.01 0.04 -0.04 4.32 3.77 2qqwA1 THR 247 HG23 0.01 0.01 -0.20 -0.04 1.22 1.00 2qqwA1 ILE 248 H -1.24 0.19 0.12 -0.55 8.25 6.76 2qqwA1 ILE 248 HA -0.07 0.23 0.75 -0.75 4.18 4.33 2qqwA1 ILE 248 HB 0.04 0.06 0.07 -0.04 1.89 2.03 2qqwA1 ILE 248 HG12 0.06 -0.01 -0.22 -0.04 1.49 1.27 2qqwA1 ILE 248 HG13 0.12 -0.15 -0.18 -0.04 1.21 0.97 2qqwA1 ILE 248 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 2qqwA1 ILE 248 HD13 0.36 0.03 -0.38 -0.04 0.88 0.86 2qqwA1 GLY 249 H 0.11 0.55 0.36 -0.55 8.43 8.90 2qqwA1 GLY 249 HA2 -0.09 -0.04 0.69 -0.51 4.01 4.06 2qqwA1 GLY 249 HA3 -0.36 0.09 0.29 -0.51 4.01 3.51 2qqwA1 THR 250 H -0.19 0.49 0.31 -0.55 8.28 8.34 2qqwA1 THR 250 HA 0.15 0.12 0.92 -0.75 4.39 4.82 2qqwA1 THR 250 HB 0.04 -0.02 -0.07 -0.04 4.32 4.23 2qqwA1 THR 250 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 2qqwA1 TYR 251 H 0.30 0.21 0.12 -0.55 8.29 8.37 2qqwA1 TYR 251 HA 0.17 0.22 0.83 -0.75 4.56 5.03 2qqwA1 TYR 251 HB2 -0.11 0.03 -0.12 -0.04 3.06 2.82 2qqwA1 TYR 251 HB3 -0.33 -0.02 0.08 -0.04 2.98 2.67 2qqwA1 TYR 251 HD2 -0.15 0.07 -0.20 -0.04 7.15 6.83 2qqwA1 TYR 251 HE2 0.29 0.03 -0.23 -0.04 6.85 6.90 2qqwA1 ASP 252 H 0.16 0.66 0.18 -0.55 8.40 8.85 2qqwA1 ASP 252 HA -0.05 0.05 0.75 -0.75 4.63 4.63 2qqwA1 ASP 252 HB2 0.02 0.08 0.08 -0.04 2.71 2.85 2qqwA1 ASP 252 HB3 0.06 0.11 0.23 -0.04 2.70 3.06 2qqwA1 ARG 253 H -0.18 0.23 0.15 -0.55 8.46 8.11 2qqwA1 ARG 253 HA -0.37 0.15 0.36 -0.75 4.34 3.72 2qqwA1 ARG 253 HB2 -0.08 -0.02 0.06 -0.04 1.90 1.82 2qqwA1 ARG 253 HB3 -0.07 -0.02 0.08 -0.04 1.80 1.74 2qqwA1 ARG 253 HG2 -0.27 0.09 0.07 -0.04 1.67 1.52 2qqwA1 ARG 253 HG3 -0.06 0.01 0.09 -0.04 1.67 1.67 2qqwA1 ARG 253 HD2 0.12 -0.08 0.05 -0.04 3.22 3.26 2qqwA1 ARG 253 HD3 -0.17 0.02 -0.02 -0.04 3.22 3.01 2qqwA1 VAL 254 H -0.04 0.02 -0.10 -0.55 8.24 7.57 2qqwA1 VAL 254 HA -0.01 0.11 0.38 -0.75 4.13 3.86 2qqwA1 VAL 254 HB -0.00 -0.10 0.13 -0.04 2.12 2.11 2qqwA1 VAL 254 HG13 0.01 0.03 -0.10 -0.04 0.97 0.86 2qqwA1 VAL 254 HG23 -0.02 0.00 0.04 -0.04 0.95 0.94 2qqwA1 LYS 255 H 0.02 0.01 -0.07 -0.55 8.42 7.83 2qqwA1 LYS 255 HA 0.04 0.07 0.34 -0.75 4.32 4.02 2qqwA1 LYS 255 HB2 0.06 -0.08 0.05 -0.04 1.87 1.86 2qqwA1 LYS 255 HB3 0.08 0.10 -0.10 -0.04 1.79 1.82 2qqwA1 LYS 255 HG2 0.04 0.02 0.01 -0.04 1.46 1.48 2qqwA1 LYS 255 HG3 0.03 -0.07 0.02 -0.04 1.46 1.40 2qqwA1 LYS 255 HD2 0.06 0.02 -0.03 -0.04 1.69 1.69 2qqwA1 LYS 255 HD3 0.06 0.05 -0.03 -0.04 1.68 1.71 2qqwA1 LYS 255 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 2qqwA1 LYS 255 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.95 2qqwA1 ASP 256 H 0.05 0.04 -0.76 -0.55 8.40 7.18 2qqwA1 ASP 256 HA 0.25 -0.00 0.23 -0.75 4.63 4.34 2qqwA1 ASP 256 HB2 0.12 0.05 -0.20 -0.04 2.71 2.64 2qqwA1 ASP 256 HB3 0.15 0.06 0.35 -0.04 2.70 3.22 2qqwA1 LYS 257 H 0.18 0.19 0.04 -0.55 8.42 8.28 2qqwA1 LYS 257 HA 0.23 0.29 1.01 -0.75 4.32 5.10 2qqwA1 LYS 257 HB2 0.12 -0.20 -0.05 -0.04 1.87 1.70 2qqwA1 LYS 257 HB3 0.16 0.10 -0.10 -0.04 1.79 1.91 2qqwA1 LYS 257 HG2 0.16 0.26 -0.10 -0.04 1.46 1.75 2qqwA1 LYS 257 HG3 0.12 -0.01 -0.43 -0.04 1.46 1.10 2qqwA1 LYS 257 HD2 0.09 -0.13 -0.08 -0.04 1.69 1.53 2qqwA1 LYS 257 HD3 0.13 0.02 -0.07 -0.04 1.68 1.73 2qqwA1 LYS 257 HE2 0.13 0.16 -0.07 -0.04 2.99 3.17 2qqwA1 LYS 257 HE3 0.09 -0.02 -0.08 -0.04 2.99 2.94 2qqwA1 PHE 258 H 0.30 0.71 0.27 -0.55 8.34 9.07 2qqwA1 PHE 258 HA 0.15 0.11 0.96 -0.75 4.62 5.08 2qqwA1 PHE 258 HB2 -0.11 -0.05 -0.09 -0.04 3.15 2.86 2qqwA1 PHE 258 HB3 -0.02 0.04 -0.02 -0.04 3.06 3.02 2qqwA1 PHE 258 HD2 -0.12 -0.04 -0.28 -0.04 7.28 6.80 2qqwA1 PHE 258 HE2 -0.14 0.02 -0.32 -0.04 7.38 6.90 2qqwA1 PHE 258 HZ -0.20 0.12 -0.41 -0.04 7.32 6.79 2qqwA1 VAL 259 H -0.43 0.59 0.22 -0.55 8.24 8.07 2qqwA1 VAL 259 HA -0.24 0.23 0.92 -0.75 4.13 4.28 2qqwA1 VAL 259 HB -0.15 -0.07 0.15 -0.04 2.12 2.01 2qqwA1 VAL 259 HG13 -0.07 0.01 -0.10 -0.04 0.97 0.77 2qqwA1 VAL 259 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 2qqwA1 PRO 260 HA -0.46 0.11 0.39 -0.51 4.44 3.97 2qqwA1 PRO 260 HB2 -0.00 -0.08 -0.06 -0.04 2.28 2.10 2qqwA1 PRO 260 HB3 -0.13 0.05 -0.06 -0.04 2.02 1.84 2qqwA1 PRO 260 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 2qqwA1 PRO 260 HG3 -0.33 0.05 -0.07 -0.04 2.03 1.64 2qqwA1 PRO 260 HD2 -0.08 0.05 0.21 -0.04 3.68 3.82 2qqwA1 PRO 260 HD3 -0.39 0.33 0.14 -0.04 3.65 3.68 2qqwA1 ASP 261 H -0.09 0.36 0.40 -0.55 8.40 8.52 2qqwA1 ASP 261 HA 0.01 0.01 0.68 -0.75 4.63 4.58 2qqwA1 ASP 261 HB2 0.08 0.05 0.05 -0.04 2.71 2.86 2qqwA1 ASP 261 HB3 0.02 -0.07 0.13 -0.04 2.70 2.74 2qqwA1 ASN 262 H 0.06 0.15 0.22 -0.55 8.53 8.41 2qqwA1 ASN 262 HA 0.19 -0.22 0.39 -0.75 4.76 4.37 2qqwA1 ASN 262 HB2 0.08 -0.02 0.16 -0.04 2.88 3.06 2qqwA1 ASN 262 HB3 0.07 0.11 0.15 -0.04 2.79 3.07 2qqwA1 ASN 262 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.95 2qqwA1 ASN 262 HD22 0.04 0.04 0.01 -0.04 7.74 7.79 2qqwA1 GLY 263 H -0.03 0.15 0.15 -0.55 8.43 8.16 2qqwA1 GLY 263 HA2 0.09 -0.46 0.47 -0.51 4.01 3.60 2qqwA1 GLY 263 HA3 -0.01 0.15 0.29 -0.51 4.01 3.93 2qqwA1 PHE 264 H -0.56 0.19 0.13 -0.55 8.34 7.54 2qqwA1 PHE 264 HA 0.02 0.14 0.19 -0.75 4.62 4.21 2qqwA1 PHE 264 HB2 0.01 0.17 -0.35 -0.04 3.15 2.93 2qqwA1 PHE 264 HB3 0.02 -0.02 -0.08 -0.04 3.06 2.94 2qqwA1 PHE 264 HD2 0.01 0.25 0.10 -0.04 7.28 7.59 2qqwA1 PHE 264 HE2 -0.02 0.08 0.16 -0.04 7.38 7.55 2qqwA1 PHE 264 HZ 0.08 0.14 0.10 -0.04 7.32 7.60 2qqwA1 GLY 268 HA2 0.04 -0.05 0.17 -0.51 4.01 3.66 2qqwA1 GLY 268 HA3 0.04 -0.02 -0.11 -0.51 4.01 3.41 2qqwA1 THR 269 H 0.05 0.04 0.12 -0.55 8.28 7.94 2qqwA1 THR 269 HA 0.06 0.05 0.28 -0.75 4.39 4.02 2qqwA1 THR 269 HB 0.01 -0.00 0.14 -0.04 4.32 4.43 2qqwA1 THR 269 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 2qqwA1 ALA 270 H 0.06 0.13 -0.07 -0.55 8.40 7.97 2qqwA1 ALA 270 HA 0.10 0.20 0.96 -0.75 4.34 4.85 2qqwA1 ALA 270 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 2qqwA1 PRO 271 HA 0.09 0.01 0.56 -0.51 4.44 4.59 2qqwA1 PRO 271 HB2 -1.10 -0.05 0.03 -0.04 2.28 1.12 2qqwA1 PRO 271 HB3 -0.06 0.05 0.16 -0.04 2.02 2.13 2qqwA1 PRO 271 HG2 0.09 0.04 0.19 -0.04 2.03 2.31 2qqwA1 PRO 271 HG3 -0.01 0.04 0.18 -0.04 2.03 2.20 2qqwA1 PRO 271 HD2 0.10 0.28 0.40 -0.04 3.68 4.41 2qqwA1 PRO 271 HD3 0.06 0.19 0.42 -0.04 3.65 4.28 2qqwA1 ARG 272 H -0.29 0.13 0.22 -0.55 8.46 7.97 2qqwA1 ARG 272 HA -0.42 0.25 1.05 -0.75 4.34 4.47 2qqwA1 ARG 272 HB2 -1.50 -0.08 -0.08 -0.04 1.90 0.20 2qqwA1 ARG 272 HB3 -0.61 -0.01 0.18 -0.04 1.80 1.31 2qqwA1 ARG 272 HG2 -0.92 0.11 0.02 -0.04 1.67 0.84 2qqwA1 ARG 272 HG3 -0.52 -0.04 -0.03 -0.04 1.67 1.03 2qqwA1 ARG 272 HD2 -0.96 -0.03 0.04 -0.04 3.22 2.23 2qqwA1 ARG 272 HD3 -0.70 0.04 0.13 -0.04 3.22 2.65 2qqwA1 TYR 273 H -0.19 0.20 0.02 -0.55 8.29 7.77 2qqwA1 TYR 273 HA 0.08 0.09 0.49 -0.75 4.56 4.47 2qqwA1 TYR 273 HB2 -0.23 -0.03 0.01 -0.04 3.06 2.76 2qqwA1 TYR 273 HB3 -0.25 0.00 -0.14 -0.04 2.98 2.55 2qqwA1 TYR 273 HD2 0.04 0.00 -0.14 -0.04 7.15 7.02 2qqwA1 TYR 273 HE2 -0.06 0.02 -0.22 -0.04 6.85 6.55 2qqwA1 ASP 274 H -0.31 0.18 -0.08 -0.55 8.40 7.65 2qqwA1 ASP 274 HA -0.22 0.27 0.78 -0.75 4.63 4.71 2qqwA1 ASP 274 HB2 -0.90 0.02 -0.35 -0.04 2.71 1.44 2qqwA1 ASP 274 HB3 -0.57 0.03 -0.07 -0.04 2.70 2.04 2qqwA1 TYR 275 H -0.01 0.76 0.34 -0.55 8.29 8.82 2qqwA1 TYR 275 HA -0.25 0.21 0.78 -0.75 4.56 4.55 2qqwA1 TYR 275 HB2 -0.13 -0.01 0.02 -0.04 3.06 2.89 2qqwA1 TYR 275 HB3 -0.14 0.10 0.20 -0.04 2.98 3.10 2qqwA1 TYR 275 HD2 -0.12 0.04 0.10 -0.04 7.15 7.14 2qqwA1 TYR 275 HE2 -0.03 0.10 0.09 -0.04 6.85 6.97 2qqwA1 GLY 276 H -0.29 -0.03 -0.40 -0.55 8.43 7.16 2qqwA1 GLY 276 HA2 -1.49 0.16 0.80 -0.51 4.01 2.97 2qqwA1 GLY 276 HA3 -0.75 0.12 0.41 -0.51 4.01 3.28 2qqwA1 LYS 277 H -0.55 0.62 0.25 -0.55 8.42 8.19 2qqwA1 LYS 277 HA -0.20 0.12 0.55 -0.75 4.32 4.03 2qqwA1 LYS 277 HB2 -0.07 -0.02 0.11 -0.04 1.87 1.85 2qqwA1 LYS 277 HB3 -0.12 -0.05 0.07 -0.04 1.79 1.65 2qqwA1 LYS 277 HG2 -0.13 0.13 -0.10 -0.04 1.46 1.33 2qqwA1 LYS 277 HG3 -0.24 -0.10 -0.15 -0.04 1.46 0.92 2qqwA1 LYS 277 HD2 -0.20 -0.03 -0.05 -0.04 1.69 1.36 2qqwA1 LYS 277 HD3 -0.11 0.05 0.01 -0.04 1.68 1.60 2qqwA1 LYS 277 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2qqwA1 LYS 277 HE3 0.09 -0.03 -0.00 -0.04 2.99 3.00 2qqwA1 TYR 278 H -0.03 0.38 0.25 -0.55 8.29 8.35 2qqwA1 TYR 278 HA -0.10 0.17 0.67 -0.75 4.56 4.55 2qqwA1 TYR 278 HB2 -0.13 -0.07 -0.55 -0.04 3.06 2.27 2qqwA1 TYR 278 HB3 -0.10 0.06 -0.04 -0.04 2.98 2.85 2qqwA1 TYR 278 HD2 -0.00 0.00 -0.20 -0.04 7.15 6.90 2qqwA1 TYR 278 HE2 0.11 0.00 -0.18 -0.04 6.85 6.74 2qqwA1 TYR 279 H -0.31 0.63 0.28 -0.55 8.29 8.34 2qqwA1 TYR 279 HA 0.01 0.04 0.68 -0.75 4.56 4.54 2qqwA1 TYR 279 HB2 -0.16 0.13 -0.35 -0.04 3.06 2.63 2qqwA1 TYR 279 HB3 -0.18 0.01 -0.10 -0.04 2.98 2.66 2qqwA1 TYR 279 HD2 0.28 0.07 -0.27 -0.04 7.15 7.19 2qqwA1 TYR 279 HE2 0.13 0.00 -0.17 -0.04 6.85 6.77 2qqwA1 ALA 280 H -1.08 0.14 0.07 -0.55 8.40 6.98 2qqwA1 ALA 280 HA -0.26 0.06 0.28 -0.75 4.34 3.67 2qqwA1 ALA 280 HB3 0.22 0.02 0.05 -0.04 1.41 1.66 2qqwA1 SER 281 H -0.02 -0.06 -0.19 -0.55 8.46 7.65 2qqwA1 SER 281 HA 0.05 0.20 0.52 -0.75 4.49 4.51 2qqwA1 SER 281 HB2 0.19 0.18 0.03 -0.04 3.95 4.30 2qqwA1 SER 281 HB3 0.05 -0.14 -0.05 -0.04 3.93 3.75 2qqwA1 LYS 282 H 0.17 0.57 0.36 -0.55 8.42 8.96 2qqwA1 LYS 282 HA 0.16 0.07 0.74 -0.75 4.32 4.54 2qqwA1 LYS 282 HB2 0.09 0.12 -0.22 -0.04 1.87 1.81 2qqwA1 LYS 282 HB3 0.13 -0.04 -0.01 -0.04 1.79 1.83 2qqwA1 LYS 282 HG2 0.18 0.17 -0.02 -0.04 1.46 1.75 2qqwA1 LYS 282 HG3 0.15 -0.04 0.12 -0.04 1.46 1.65 2qqwA1 LYS 282 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 2qqwA1 LYS 282 HD3 0.11 -0.09 0.08 -0.04 1.68 1.74 2qqwA1 LYS 282 HE2 0.04 0.02 0.00 -0.04 2.99 3.02 2qqwA1 LYS 282 HE3 0.05 0.14 0.02 -0.04 2.99 3.16 2qqwA1 THR 283 H 0.12 0.13 0.18 -0.55 8.28 8.15 2qqwA1 THR 283 HA 0.07 0.36 1.08 -0.75 4.39 5.14 2qqwA1 THR 283 HB -0.36 0.02 -0.00 -0.04 4.32 3.93 2qqwA1 THR 283 HG23 -0.42 -0.01 -0.22 -0.04 1.22 0.52 2qqwA1 PHE 284 H -0.04 0.50 0.34 -0.55 8.34 8.58 2qqwA1 PHE 284 HA 0.15 0.11 0.31 -0.75 4.62 4.44 2qqwA1 PHE 284 HB2 0.22 -0.01 0.10 -0.04 3.15 3.42 2qqwA1 PHE 284 HB3 0.22 0.20 -0.11 -0.04 3.06 3.33 2qqwA1 PHE 284 HD2 0.30 0.09 -0.27 -0.04 7.28 7.36 2qqwA1 PHE 284 HE2 0.35 -0.04 -0.24 -0.04 7.38 7.41 2qqwA1 PHE 284 HZ 0.34 -0.03 -0.17 -0.04 7.32 7.42 2qqwA1 PHE 285 H 0.43 0.19 0.16 -0.55 8.34 8.57 2qqwA1 PHE 285 HA -0.12 0.18 0.91 -0.75 4.62 4.83 2qqwA1 PHE 285 HB2 0.06 0.07 0.07 -0.04 3.15 3.31 2qqwA1 PHE 285 HB3 0.14 -0.02 0.19 -0.04 3.06 3.33 2qqwA1 PHE 285 HD2 0.03 0.03 -0.15 -0.04 7.28 7.15 2qqwA1 PHE 285 HE2 0.03 0.02 -0.33 -0.04 7.38 7.05 2qqwA1 PHE 285 HZ 0.02 0.07 -0.14 -0.04 7.32 7.23 2qqwA1 ASP 286 H -0.40 0.68 0.29 -0.55 8.40 8.41 2qqwA1 ASP 286 HA 0.05 0.10 0.74 -0.75 4.63 4.77 2qqwA1 ASP 286 HB2 -0.19 0.08 0.00 -0.04 2.71 2.56 2qqwA1 ASP 286 HB3 -0.21 0.08 0.22 -0.04 2.70 2.75 2qqwA1 SER 287 H -0.22 0.34 0.08 -0.55 8.46 8.11 2qqwA1 SER 287 HA -0.71 0.07 0.32 -0.75 4.49 3.42 2qqwA1 SER 287 HB2 0.03 0.04 0.04 -0.04 3.95 4.03 2qqwA1 SER 287 HB3 0.05 0.02 0.06 -0.04 3.93 4.02 2qqwA1 ALA 288 H -0.11 0.04 -0.19 -0.55 8.40 7.59 2qqwA1 ALA 288 HA -0.05 0.11 0.45 -0.75 4.34 4.09 2qqwA1 ALA 288 HB3 -0.05 0.00 0.02 -0.04 1.41 1.33 2qqwA1 LYS 289 H -0.09 0.08 -0.28 -0.55 8.42 7.57 2qqwA1 LYS 289 HA -0.03 0.27 0.87 -0.75 4.32 4.67 2qqwA1 LYS 289 HB2 -0.02 -0.04 -0.04 -0.04 1.87 1.73 2qqwA1 LYS 289 HB3 -0.03 0.02 0.09 -0.04 1.79 1.83 2qqwA1 LYS 289 HG2 -0.01 0.09 -0.13 -0.04 1.46 1.37 2qqwA1 LYS 289 HG3 0.02 -0.09 -0.29 -0.04 1.46 1.06 2qqwA1 LYS 289 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.57 2qqwA1 LYS 289 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 2qqwA1 LYS 289 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 2qqwA1 LYS 289 HE3 0.04 0.02 -0.05 -0.04 2.99 2.96 2qqwA1 ASN 290 H -0.17 0.20 -0.14 -0.55 8.53 7.87 2qqwA1 ASN 290 HA -0.05 0.02 0.27 -0.75 4.76 4.25 2qqwA1 ASN 290 HB2 0.02 0.10 -0.10 -0.04 2.88 2.86 2qqwA1 ASN 290 HB3 0.11 0.00 0.19 -0.04 2.79 3.05 2qqwA1 ASN 290 HD21 0.04 0.01 -0.06 -0.04 7.03 6.97 2qqwA1 ASN 290 HD22 0.01 0.01 -0.19 -0.04 7.74 7.53 2qqwA1 ARG 291 H -0.17 0.31 0.03 -0.55 8.46 8.07 2qqwA1 ARG 291 HA 0.03 0.04 0.81 -0.75 4.34 4.47 2qqwA1 ARG 291 HB2 -0.03 0.07 0.01 -0.04 1.90 1.90 2qqwA1 ARG 291 HB3 -0.04 0.12 -0.01 -0.04 1.80 1.83 2qqwA1 ARG 291 HG2 -0.08 -0.07 -0.25 -0.04 1.67 1.24 2qqwA1 ARG 291 HG3 -0.12 -0.07 -0.12 -0.04 1.67 1.32 2qqwA1 ARG 291 HD2 -0.06 0.02 -0.09 -0.04 3.22 3.05 2qqwA1 ARG 291 HD3 -0.05 0.06 -0.08 -0.04 3.22 3.11 2qqwA1 ARG 292 H 0.05 0.31 0.22 -0.55 8.46 8.49 2qqwA1 ARG 292 HA -0.10 0.15 1.08 -0.75 4.34 4.72 2qqwA1 ARG 292 HB2 0.01 -0.09 0.11 -0.04 1.90 1.90 2qqwA1 ARG 292 HB3 -0.06 0.17 0.21 -0.04 1.80 2.08 2qqwA1 ARG 292 HG2 -0.37 -0.01 -0.25 -0.04 1.67 0.99 2qqwA1 ARG 292 HG3 -0.26 0.11 -0.02 -0.04 1.67 1.46 2qqwA1 ARG 292 HD2 -0.50 0.04 -0.09 -0.04 3.22 2.62 2qqwA1 ARG 292 HD3 -1.44 -0.04 -0.14 -0.04 3.22 1.56 2qqwA1 ILE 293 H -0.51 0.44 0.26 -0.55 8.25 7.88 2qqwA1 ILE 293 HA -0.22 0.39 1.00 -0.75 4.18 4.60 2qqwA1 ILE 293 HB -0.81 -0.05 0.00 -0.04 1.89 0.99 2qqwA1 ILE 293 HG12 -0.21 -0.01 -0.19 -0.04 1.49 1.03 2qqwA1 ILE 293 HG13 -0.20 0.09 -0.31 -0.04 1.21 0.74 2qqwA1 ILE 293 HG23 -0.27 -0.00 -0.34 -0.04 0.93 0.28 2qqwA1 ILE 293 HD13 -0.22 -0.06 -0.38 -0.04 0.88 0.17 2qqwA1 LEU 294 H -0.21 0.75 0.27 -0.55 8.37 8.63 2qqwA1 LEU 294 HA -0.07 0.20 0.85 -0.75 4.35 4.58 2qqwA1 LEU 294 HB2 -0.30 -0.01 -0.15 -0.04 1.64 1.14 2qqwA1 LEU 294 HB3 -0.21 -0.01 0.04 -0.04 1.64 1.42 2qqwA1 LEU 294 HG -0.03 0.01 -0.42 -0.04 1.64 1.16 2qqwA1 LEU 294 HD13 -0.25 0.00 -0.25 -0.04 0.93 0.39 2qqwA1 LEU 294 HD23 -0.71 -0.02 -0.20 -0.04 0.89 -0.07 2qqwA1 TRP 295 H 0.26 0.83 0.33 -0.55 7.97 8.84 2qqwA1 TRP 295 HA 0.03 0.10 0.78 -0.75 4.62 4.78 2qqwA1 TRP 295 HB2 0.02 0.14 0.18 -0.04 3.23 3.52 2qqwA1 TRP 295 HB3 -0.05 0.02 -0.05 -0.04 3.23 3.11 2qqwA1 TRP 295 HD1 0.25 0.05 -0.13 -0.04 7.22 7.35 2qqwA1 TRP 295 HE1 0.21 -0.04 -0.10 -0.04 10.20 10.23 2qqwA1 TRP 295 HE3 -0.11 -0.02 0.01 -0.04 7.59 7.43 2qqwA1 TRP 295 HZ2 0.27 -0.07 -0.12 -0.04 7.44 7.48 2qqwA1 TRP 295 HZ3 -0.27 0.04 -0.02 -0.04 7.13 6.84 2qqwA1 TRP 295 HH2 -0.41 0.02 -0.09 -0.04 7.19 6.67 2qqwA1 GLY 296 H 0.25 0.26 0.09 -0.55 8.43 8.49 2qqwA1 GLY 296 HA2 -0.15 0.15 0.76 -0.51 4.01 4.26 2qqwA1 GLY 296 HA3 -0.55 -0.03 0.14 -0.51 4.01 3.07 2qqwA1 TRP 297 H -0.00 0.52 0.14 -0.55 7.97 8.08 2qqwA1 TRP 297 HA -0.09 0.25 0.79 -0.75 4.62 4.82 2qqwA1 TRP 297 HB2 -0.08 0.08 -0.19 -0.04 3.23 2.99 2qqwA1 TRP 297 HB3 -0.07 0.15 0.05 -0.04 3.23 3.31 2qqwA1 TRP 297 HD1 -0.11 0.26 -0.18 -0.04 7.22 7.14 2qqwA1 TRP 297 HE1 -0.31 0.08 -0.07 -0.04 10.20 9.86 2qqwA1 TRP 297 HE3 0.20 0.00 -0.27 -0.04 7.59 7.48 2qqwA1 TRP 297 HZ2 -0.19 0.01 -0.02 -0.04 7.44 7.19 2qqwA1 TRP 297 HZ3 0.21 -0.02 -0.08 -0.04 7.13 7.20 2qqwA1 TRP 297 HH2 0.18 -0.01 -0.04 -0.04 7.19 7.27 2qqwA1 THR 298 H -0.02 0.64 0.24 -0.55 8.28 8.60 2qqwA1 THR 298 HA -0.41 0.08 0.76 -0.75 4.39 4.07 2qqwA1 THR 298 HB -0.08 -0.03 0.06 -0.04 4.32 4.23 2qqwA1 THR 298 HG23 -0.12 0.12 -0.11 -0.04 1.22 1.07 2qqwA1 ASN 299 H -0.82 0.09 -0.06 -0.55 8.53 7.19 2qqwA1 ASN 299 HA -0.17 0.12 0.62 -0.75 4.76 4.57 2qqwA1 ASN 299 HB2 -0.04 -0.04 0.12 -0.04 2.88 2.88 2qqwA1 ASN 299 HB3 -1.38 -0.01 0.01 -0.04 2.79 1.37 2qqwA1 ASN 299 HD21 -0.09 0.02 -0.02 -0.04 7.03 6.90 2qqwA1 ASN 299 HD22 0.06 -0.06 0.00 -0.04 7.74 7.69 2qqwA1 GLU 300 H -0.00 0.09 0.15 -0.55 8.60 8.29 2qqwA1 GLU 300 HA 0.10 0.12 0.48 -0.75 4.29 4.23 2qqwA1 GLU 300 HB2 -0.02 0.05 0.07 -0.04 2.09 2.16 2qqwA1 GLU 300 HB3 -0.09 -0.14 0.09 -0.04 1.99 1.81 2qqwA1 GLU 300 HG2 0.01 -0.05 0.15 -0.04 2.34 2.41 2qqwA1 GLU 300 HG3 -0.16 0.11 0.11 -0.04 2.34 2.36 2qqwA1 SER 301 H 0.29 0.12 0.21 -0.55 8.46 8.53 2qqwA1 SER 301 HA 0.03 0.19 0.89 -0.75 4.49 4.84 2qqwA1 SER 301 HB2 0.22 0.13 0.18 -0.04 3.95 4.44 2qqwA1 SER 301 HB3 0.07 0.05 0.31 -0.04 3.93 4.32 2qqwA1 SER 302 H -0.17 -0.04 0.05 -0.55 8.46 7.76 2qqwA1 SER 302 HA -0.30 0.04 0.55 -0.75 4.49 4.02 2qqwA1 SER 302 HB2 -0.55 -0.09 0.08 -0.04 3.95 3.35 2qqwA1 SER 302 HB3 -1.62 0.05 0.06 -0.04 3.93 2.37 2qqwA1 SER 303 H -0.19 0.03 0.05 -0.55 8.46 7.81 2qqwA1 SER 303 HA -0.07 0.22 0.51 -0.75 4.49 4.40 2qqwA1 SER 303 HB2 -0.06 -0.04 0.16 -0.04 3.95 3.96 2qqwA1 SER 303 HB3 -0.08 0.18 0.10 -0.04 3.93 4.08 2qqwA1 VAL 304 H -0.04 0.21 0.17 -0.55 8.24 8.02 2qqwA1 VAL 304 HA -0.02 0.17 0.54 -0.75 4.13 4.07 2qqwA1 VAL 304 HB -0.00 0.06 0.15 -0.04 2.12 2.28 2qqwA1 VAL 304 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2qqwA1 VAL 304 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 2qqwA1 GLU 305 H -0.05 0.06 -0.12 -0.55 8.60 7.94 2qqwA1 GLU 305 HA -0.04 0.11 0.38 -0.75 4.29 3.99 2qqwA1 GLU 305 HB2 -0.04 0.01 0.09 -0.04 2.09 2.11 2qqwA1 GLU 305 HB3 -0.06 -0.05 0.03 -0.04 1.99 1.87 2qqwA1 GLU 305 HG2 -0.04 0.04 -0.12 -0.04 2.34 2.18 2qqwA1 GLU 305 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 2qqwA1 ASP 306 H -0.11 0.05 -0.36 -0.55 8.40 7.43 2qqwA1 ASP 306 HA -0.10 0.09 0.42 -0.75 4.63 4.28 2qqwA1 ASP 306 HB2 -0.24 0.08 0.04 -0.04 2.71 2.54 2qqwA1 ASP 306 HB3 -0.22 0.07 -0.03 -0.04 2.70 2.48 2qqwA1 ASP 307 H -0.15 0.32 -0.20 -0.55 8.40 7.82 2qqwA1 ASP 307 HA -0.36 0.13 0.48 -0.75 4.63 4.13 2qqwA1 ASP 307 HB2 -0.04 0.01 0.17 -0.04 2.71 2.81 2qqwA1 ASP 307 HB3 -0.03 0.16 0.01 -0.04 2.70 2.80 2qqwA1 VAL 308 H -0.06 0.45 -0.19 -0.55 8.24 7.90 2qqwA1 VAL 308 HA -0.02 -0.02 0.22 -0.75 4.13 3.56 2qqwA1 VAL 308 HB -0.03 0.12 0.09 -0.04 2.12 2.25 2qqwA1 VAL 308 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2qqwA1 VAL 308 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 2qqwA1 GLU 309 H -0.07 0.19 -0.38 -0.55 8.60 7.80 2qqwA1 GLU 309 HA -0.01 0.04 0.44 -0.75 4.29 4.01 2qqwA1 GLU 309 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 2qqwA1 GLU 309 HB3 -0.04 0.02 0.11 -0.04 1.99 2.04 2qqwA1 GLU 309 HG2 0.00 0.07 0.01 -0.04 2.34 2.38 2qqwA1 GLU 309 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 2qqwA1 LYS 310 H -0.12 0.61 0.07 -0.55 8.42 8.42 2qqwA1 LYS 310 HA 0.05 0.08 0.57 -0.75 4.32 4.27 2qqwA1 LYS 310 HB2 0.08 -0.04 0.11 -0.04 1.87 1.98 2qqwA1 LYS 310 HB3 -0.07 -0.09 0.11 -0.04 1.79 1.70 2qqwA1 LYS 310 HG2 -0.47 0.20 0.23 -0.04 1.46 1.38 2qqwA1 LYS 310 HG3 -1.27 -0.07 -0.08 -0.04 1.46 0.01 2qqwA1 LYS 310 HD2 -0.75 -0.05 -0.09 -0.04 1.69 0.76 2qqwA1 LYS 310 HD3 -0.37 -0.09 -0.09 -0.04 1.68 1.08 2qqwA1 LYS 310 HE2 -0.82 0.08 0.02 -0.04 2.99 2.23 2qqwA1 LYS 310 HE3 -2.24 0.02 -0.12 -0.04 2.99 0.61 2qqwA1 GLY 311 H -0.06 0.49 -0.25 -0.55 8.43 8.06 2qqwA1 GLY 311 HA2 0.07 0.01 0.23 -0.51 4.01 3.81 2qqwA1 GLY 311 HA3 0.16 0.09 0.40 -0.51 4.01 4.15 2qqwA1 TRP 312 H -0.27 0.26 -0.06 -0.55 7.97 7.35 2qqwA1 TRP 312 HA 0.11 0.05 0.51 -0.75 4.62 4.53 2qqwA1 TRP 312 HB2 0.07 0.16 -0.07 -0.04 3.23 3.35 2qqwA1 TRP 312 HB3 0.08 -0.01 -0.18 -0.04 3.23 3.08 2qqwA1 TRP 312 HD1 0.05 0.23 -0.27 -0.04 7.22 7.19 2qqwA1 TRP 312 HE1 0.06 -0.04 -0.07 -0.04 10.20 10.10 2qqwA1 TRP 312 HE3 0.03 0.10 -0.37 -0.04 7.59 7.32 2qqwA1 TRP 312 HZ2 0.17 -0.17 -0.34 -0.04 7.44 7.07 2qqwA1 TRP 312 HZ3 0.05 -0.05 -0.21 -0.04 7.13 6.88 2qqwA1 TRP 312 HH2 0.16 0.09 -0.23 -0.04 7.19 7.17 2qqwA1 SER 313 H 0.38 0.68 0.02 -0.55 8.46 8.99 2qqwA1 SER 313 HA -0.03 -0.04 0.53 -0.75 4.49 4.20 2qqwA1 SER 313 HB2 0.17 0.12 -0.17 -0.04 3.95 4.03 2qqwA1 SER 313 HB3 0.29 -0.06 -0.01 -0.04 3.93 4.10 2qqwA1 GLY 314 H 0.22 0.01 0.04 -0.55 8.43 8.15 2qqwA1 GLY 314 HA2 0.17 0.00 0.45 -0.51 4.01 4.12 2qqwA1 GLY 314 HA3 0.11 0.31 0.50 -0.51 4.01 4.42 2qqwA1 ILE 315 H 0.17 0.47 0.26 -0.55 8.25 8.60 2qqwA1 ILE 315 HA 0.05 0.28 0.80 -0.75 4.18 4.55 2qqwA1 ILE 315 HB 0.04 0.12 0.02 -0.04 1.89 2.03 2qqwA1 ILE 315 HG12 0.05 -0.04 -0.06 -0.04 1.49 1.41 2qqwA1 ILE 315 HG13 0.03 -0.07 -0.22 -0.04 1.21 0.91 2qqwA1 ILE 315 HG23 0.05 -0.04 -0.25 -0.04 0.93 0.65 2qqwA1 ILE 315 HD13 -0.17 -0.01 -0.14 -0.04 0.88 0.52 2qqwA1 GLN 316 H 0.16 0.65 0.26 -0.55 8.47 8.99 2qqwA1 GLN 316 HA 0.19 0.18 1.03 -0.75 4.36 5.00 2qqwA1 GLN 316 HB2 0.31 -0.06 0.10 -0.04 2.15 2.46 2qqwA1 GLN 316 HB3 0.40 -0.03 0.09 -0.04 2.02 2.44 2qqwA1 GLN 316 HG2 0.03 0.03 -0.19 -0.04 2.40 2.24 2qqwA1 GLN 316 HG3 -0.36 -0.04 -0.10 -0.04 2.39 1.85 2qqwA1 GLN 316 HE21 -0.14 0.06 -0.25 -0.04 6.97 6.59 2qqwA1 GLN 316 HE22 -0.21 0.01 -0.24 -0.04 7.69 7.21 2qqwA1 THR 317 H 0.17 0.40 0.18 -0.55 8.28 8.48 2qqwA1 THR 317 HA 0.34 0.03 0.55 -0.75 4.39 4.56 2qqwA1 THR 317 HB 0.19 -0.00 0.05 -0.04 4.32 4.52 2qqwA1 THR 317 HG23 0.19 -0.00 -0.06 -0.04 1.22 1.31 2qqwA1 ILE 318 H 0.10 0.04 0.09 -0.55 8.25 7.92 2qqwA1 ILE 318 HA -0.09 0.18 0.63 -0.75 4.18 4.13 2qqwA1 ILE 318 HB -0.04 -0.09 0.06 -0.04 1.89 1.78 2qqwA1 ILE 318 HG12 -0.24 -0.09 0.06 -0.04 1.49 1.19 2qqwA1 ILE 318 HG13 -0.03 -0.02 -0.00 -0.04 1.21 1.12 2qqwA1 ILE 318 HG23 -0.11 0.03 -0.02 -0.04 0.93 0.79 2qqwA1 ILE 318 HD13 -0.49 0.00 -0.02 -0.04 0.88 0.33 2qqwA1 PRO 319 HA -0.49 0.24 0.49 -0.51 4.44 4.17 2qqwA1 PRO 319 HB2 -0.53 -0.12 -0.03 -0.04 2.28 1.55 2qqwA1 PRO 319 HB3 -1.41 0.04 -0.05 -0.04 2.02 0.56 2qqwA1 PRO 319 HG2 -0.53 0.04 0.08 -0.04 2.03 1.58 2qqwA1 PRO 319 HG3 -2.19 0.08 0.07 -0.04 2.03 -0.04 2qqwA1 PRO 319 HD2 -0.21 0.00 0.20 -0.04 3.68 3.63 2qqwA1 PRO 319 HD3 -0.20 0.20 0.30 -0.04 3.65 3.92 2qqwA1 ARG 320 H -0.22 0.54 0.29 -0.55 8.46 8.52 2qqwA1 ARG 320 HA -0.12 0.11 1.11 -0.75 4.34 4.68 2qqwA1 ARG 320 HB2 -0.03 0.07 -0.16 -0.04 1.90 1.75 2qqwA1 ARG 320 HB3 -0.04 -0.07 -0.44 -0.04 1.80 1.20 2qqwA1 ARG 320 HG2 -0.06 0.09 0.04 -0.04 1.67 1.70 2qqwA1 ARG 320 HG3 -0.08 -0.03 -0.13 -0.04 1.67 1.40 2qqwA1 ARG 320 HD2 0.18 -0.05 -0.25 -0.04 3.22 3.05 2qqwA1 ARG 320 HD3 0.09 0.17 -0.15 -0.04 3.22 3.29 2qqwA1 LYS 321 H 0.05 0.58 0.23 -0.55 8.42 8.72 2qqwA1 LYS 321 HA 0.02 0.18 0.76 -0.75 4.32 4.53 2qqwA1 LYS 321 HB2 0.10 -0.10 0.09 -0.04 1.87 1.92 2qqwA1 LYS 321 HB3 0.43 0.02 0.06 -0.04 1.79 2.25 2qqwA1 LYS 321 HG2 0.33 0.10 -0.07 -0.04 1.46 1.78 2qqwA1 LYS 321 HG3 0.05 -0.09 0.05 -0.04 1.46 1.44 2qqwA1 LYS 321 HD2 -0.03 -0.08 -0.02 -0.04 1.69 1.51 2qqwA1 LYS 321 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 2qqwA1 LYS 321 HE2 -0.34 0.16 -0.02 -0.04 2.99 2.74 2qqwA1 LYS 321 HE3 -0.09 -0.04 0.03 -0.04 2.99 2.85 2qqwA1 ILE 322 H 0.12 0.43 0.31 -0.55 8.25 8.56 2qqwA1 ILE 322 HA -0.09 0.43 1.05 -0.75 4.18 4.82 2qqwA1 ILE 322 HB -0.15 -0.03 -0.29 -0.04 1.89 1.38 2qqwA1 ILE 322 HG12 -0.08 -0.02 -0.20 -0.04 1.49 1.14 2qqwA1 ILE 322 HG13 -0.19 0.12 -0.15 -0.04 1.21 0.95 2qqwA1 ILE 322 HG23 -0.14 0.02 -0.15 -0.04 0.93 0.63 2qqwA1 ILE 322 HD13 -0.24 -0.03 -0.21 -0.04 0.88 0.36 2qqwA1 TRP 323 H -0.40 0.59 0.30 -0.55 7.97 7.92 2qqwA1 TRP 323 HA 0.00 0.08 0.54 -0.75 4.62 4.49 2qqwA1 TRP 323 HB2 0.00 0.10 0.17 -0.04 3.23 3.46 2qqwA1 TRP 323 HB3 -0.00 0.18 -0.11 -0.04 3.23 3.25 2qqwA1 TRP 323 HD1 0.01 0.35 -0.18 -0.04 7.22 7.36 2qqwA1 TRP 323 HE1 -0.01 -0.07 -0.13 -0.04 10.20 9.94 2qqwA1 TRP 323 HE3 -0.00 -0.10 -0.47 -0.04 7.59 6.98 2qqwA1 TRP 323 HZ2 -0.12 -0.01 -0.11 -0.04 7.44 7.17 2qqwA1 TRP 323 HZ3 0.07 -0.01 -0.25 -0.04 7.13 6.89 2qqwA1 TRP 323 HH2 -0.11 -0.00 -0.21 -0.04 7.19 6.83 2qqwA1 LEU 324 H 0.23 0.24 0.12 -0.55 8.37 8.41 2qqwA1 LEU 324 HA -0.02 0.04 0.69 -0.75 4.35 4.31 2qqwA1 LEU 324 HB2 0.04 0.00 0.05 -0.04 1.64 1.69 2qqwA1 LEU 324 HB3 0.04 0.12 -0.01 -0.04 1.64 1.75 2qqwA1 LEU 324 HG -0.02 -0.07 -0.15 -0.04 1.64 1.36 2qqwA1 LEU 324 HD13 -0.07 0.04 -0.02 -0.04 0.93 0.84 2qqwA1 LEU 324 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.74 2qqwA1 ASP 325 H -0.00 0.56 0.34 -0.55 8.40 8.74 2qqwA1 ASP 325 HA 0.11 0.08 0.54 -0.75 4.63 4.61 2qqwA1 ASP 325 HB2 -0.02 0.11 -0.02 -0.04 2.71 2.74 2qqwA1 ASP 325 HB3 0.04 0.01 0.16 -0.04 2.70 2.88 2qqwA1 ARG 326 H 0.14 0.12 0.17 -0.55 8.46 8.34 2qqwA1 ARG 326 HA 0.21 0.21 0.37 -0.75 4.34 4.37 2qqwA1 ARG 326 HB2 0.13 -0.05 0.16 -0.04 1.90 2.11 2qqwA1 ARG 326 HB3 0.16 0.02 -0.05 -0.04 1.80 1.89 2qqwA1 ARG 326 HG2 0.28 0.06 0.08 -0.04 1.67 2.05 2qqwA1 ARG 326 HG3 0.15 -0.01 0.06 -0.04 1.67 1.83 2qqwA1 ARG 326 HD2 0.07 -0.02 0.01 -0.04 3.22 3.24 2qqwA1 ARG 326 HD3 0.12 -0.00 -0.00 -0.04 3.22 3.29 2qqwA1 SER 327 H 0.09 0.02 -0.14 -0.55 8.46 7.89 2qqwA1 SER 327 HA 0.09 0.09 0.49 -0.75 4.49 4.41 2qqwA1 SER 327 HB2 0.06 0.05 0.08 -0.04 3.95 4.10 2qqwA1 SER 327 HB3 0.07 -0.01 0.10 -0.04 3.93 4.05 2qqwA1 GLY 328 H 0.07 0.24 -0.40 -0.55 8.43 7.79 2qqwA1 GLY 328 HA2 0.03 0.12 0.26 -0.51 4.01 3.90 2qqwA1 GLY 328 HA3 0.02 0.12 0.45 -0.51 4.01 4.09 2qqwA1 LYS 329 H 0.08 -0.06 -0.25 -0.55 8.42 7.64 2qqwA1 LYS 329 HA 0.17 0.24 0.75 -0.75 4.32 4.72 2qqwA1 LYS 329 HB2 0.05 -0.08 0.00 -0.04 1.87 1.81 2qqwA1 LYS 329 HB3 -0.00 0.04 0.09 -0.04 1.79 1.88 2qqwA1 LYS 329 HG2 0.02 0.07 -0.06 -0.04 1.46 1.45 2qqwA1 LYS 329 HG3 0.05 0.07 -0.25 -0.04 1.46 1.30 2qqwA1 LYS 329 HD2 -0.02 0.01 0.00 -0.04 1.69 1.65 2qqwA1 LYS 329 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 2qqwA1 LYS 329 HE2 0.04 -0.07 -0.04 -0.04 2.99 2.88 2qqwA1 LYS 329 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 2qqwA1 GLN 330 H 0.12 0.07 0.01 -0.55 8.47 8.12 2qqwA1 GLN 330 HA 0.37 0.16 0.67 -0.75 4.36 4.81 2qqwA1 GLN 330 HB2 0.26 0.09 0.15 -0.04 2.15 2.60 2qqwA1 GLN 330 HB3 0.15 0.01 -0.26 -0.04 2.02 1.88 2qqwA1 GLN 330 HG2 0.08 -0.20 -0.05 -0.04 2.40 2.19 2qqwA1 GLN 330 HG3 0.07 0.06 -0.45 -0.04 2.39 2.03 2qqwA1 GLN 330 HE21 0.10 0.44 0.32 -0.04 6.97 7.79 2qqwA1 GLN 330 HE22 0.07 0.40 0.10 -0.04 7.69 8.21 2qqwA1 LEU 331 H 0.25 0.17 0.11 -0.55 8.37 8.35 2qqwA1 LEU 331 HA -0.11 0.14 0.89 -0.75 4.35 4.51 2qqwA1 LEU 331 HB2 -0.32 -0.01 -0.04 -0.04 1.64 1.23 2qqwA1 LEU 331 HB3 -0.20 0.09 -0.08 -0.04 1.64 1.41 2qqwA1 LEU 331 HG -0.38 -0.08 -0.20 -0.04 1.64 0.94 2qqwA1 LEU 331 HD13 -0.44 -0.00 -0.21 -0.04 0.93 0.24 2qqwA1 LEU 331 HD23 -0.06 0.00 -0.30 -0.04 0.89 0.50 2qqwA1 ILE 332 H -0.52 0.75 0.31 -0.55 8.25 8.24 2qqwA1 ILE 332 HA -0.27 0.31 0.91 -0.75 4.18 4.37 2qqwA1 ILE 332 HB -1.93 -0.06 -0.03 -0.04 1.89 -0.18 2qqwA1 ILE 332 HG12 -0.18 0.08 -0.22 -0.04 1.49 1.14 2qqwA1 ILE 332 HG13 -0.33 -0.08 -0.22 -0.04 1.21 0.54 2qqwA1 ILE 332 HG23 -0.46 -0.00 -0.19 -0.04 0.93 0.24 2qqwA1 ILE 332 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.78 2qqwA1 GLN 333 H -0.11 0.52 0.21 -0.55 8.47 8.54 2qqwA1 GLN 333 HA -0.18 0.41 1.03 -0.75 4.36 4.87 2qqwA1 GLN 333 HB2 0.09 0.00 -0.01 -0.04 2.15 2.19 2qqwA1 GLN 333 HB3 0.02 -0.06 -0.08 -0.04 2.02 1.85 2qqwA1 GLN 333 HG2 -0.17 -0.01 -0.18 -0.04 2.40 2.00 2qqwA1 GLN 333 HG3 -0.12 -0.06 -0.44 -0.04 2.39 1.72 2qqwA1 GLN 333 HE21 0.09 0.30 0.15 -0.04 6.97 7.47 2qqwA1 GLN 333 HE22 0.07 0.02 -0.09 -0.04 7.69 7.66 2qqwA1 TRP 334 H 0.16 0.51 0.15 -0.55 7.97 8.24 2qqwA1 TRP 334 HA -0.28 0.09 0.53 -0.75 4.62 4.20 2qqwA1 TRP 334 HB2 0.18 0.07 -0.38 -0.04 3.23 3.05 2qqwA1 TRP 334 HB3 0.23 -0.07 -0.07 -0.04 3.23 3.28 2qqwA1 TRP 334 HD1 -0.01 -0.03 -0.16 -0.04 7.22 6.98 2qqwA1 TRP 334 HE1 -0.07 -0.04 -0.09 -0.04 10.20 9.96 2qqwA1 TRP 334 HE3 -0.10 0.24 -0.09 -0.04 7.59 7.60 2qqwA1 TRP 334 HZ2 -0.02 -0.02 -0.08 -0.04 7.44 7.28 2qqwA1 TRP 334 HZ3 0.06 -0.17 -0.16 -0.04 7.13 6.81 2qqwA1 TRP 334 HH2 0.04 -0.06 -0.08 -0.04 7.19 7.05 2qqwA1 PRO 335 HA -0.22 0.13 0.26 -0.51 4.44 4.11 2qqwA1 PRO 335 HB2 -0.55 0.02 -0.04 -0.04 2.28 1.67 2qqwA1 PRO 335 HB3 -0.29 0.04 -0.02 -0.04 2.02 1.71 2qqwA1 PRO 335 HG2 -1.01 0.01 -0.03 -0.04 2.03 0.96 2qqwA1 PRO 335 HG3 -0.52 0.05 -0.04 -0.04 2.03 1.49 2qqwA1 PRO 335 HD2 -2.19 0.08 0.08 -0.04 3.68 1.61 2qqwA1 PRO 335 HD3 -1.55 0.14 0.01 -0.04 3.65 2.20 2qqwA1 VAL 336 H -0.16 0.71 0.32 -0.55 8.24 8.55 2qqwA1 VAL 336 HA -0.05 -0.00 0.39 -0.75 4.13 3.71 2qqwA1 VAL 336 HB -0.12 -0.17 0.02 -0.04 2.12 1.81 2qqwA1 VAL 336 HG13 -0.16 0.03 -0.10 -0.04 0.97 0.70 2qqwA1 VAL 336 HG23 -0.16 0.05 0.04 -0.04 0.95 0.84 2qqwA1 ARG 337 H -0.03 0.12 0.16 -0.55 8.46 8.16 2qqwA1 ARG 337 HA -0.06 0.18 0.37 -0.75 4.34 4.08 2qqwA1 ARG 337 HB2 -0.04 -0.02 0.09 -0.04 1.90 1.89 2qqwA1 ARG 337 HB3 -0.03 0.01 0.08 -0.04 1.80 1.81 2qqwA1 ARG 337 HG2 0.13 0.12 -0.01 -0.04 1.67 1.86 2qqwA1 ARG 337 HG3 0.04 -0.01 0.05 -0.04 1.67 1.70 2qqwA1 ARG 337 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 2qqwA1 ARG 337 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2qqwA1 GLU 338 H -0.09 0.07 -0.32 -0.55 8.60 7.71 2qqwA1 GLU 338 HA -0.09 0.05 0.36 -0.75 4.29 3.86 2qqwA1 GLU 338 HB2 -0.11 0.06 0.03 -0.04 2.09 2.03 2qqwA1 GLU 338 HB3 -0.10 -0.02 0.00 -0.04 1.99 1.83 2qqwA1 GLU 338 HG2 -0.09 0.02 0.12 -0.04 2.34 2.35 2qqwA1 GLU 338 HG3 -0.07 -0.03 0.05 -0.04 2.34 2.25 2qqwA1 VAL 339 H -0.13 0.42 -0.36 -0.55 8.24 7.62 2qqwA1 VAL 339 HA -0.11 0.05 0.30 -0.75 4.13 3.62 2qqwA1 VAL 339 HB -0.11 0.01 0.02 -0.04 2.12 2.01 2qqwA1 VAL 339 HG13 -0.19 0.05 -0.21 -0.04 0.97 0.58 2qqwA1 VAL 339 HG23 -0.07 -0.00 0.02 -0.04 0.95 0.86 2qqwA1 GLU 340 H -0.16 0.45 -0.63 -0.55 8.60 7.72 2qqwA1 GLU 340 HA -0.30 0.05 0.37 -0.75 4.29 3.65 2qqwA1 GLU 340 HB2 -0.17 0.20 0.11 -0.04 2.09 2.18 2qqwA1 GLU 340 HB3 -0.30 -0.05 0.06 -0.04 1.99 1.66 2qqwA1 GLU 340 HG2 -0.30 -0.04 -0.05 -0.04 2.34 1.91 2qqwA1 GLU 340 HG3 -0.19 0.01 -0.05 -0.04 2.34 2.07 2qqwA1 ARG 341 H -0.15 0.47 -0.25 -0.55 8.46 7.99 2qqwA1 ARG 341 HA -0.13 0.05 0.44 -0.75 4.34 3.94 2qqwA1 ARG 341 HB2 -0.10 0.10 0.06 -0.04 1.90 1.92 2qqwA1 ARG 341 HB3 -0.09 -0.05 0.04 -0.04 1.80 1.66 2qqwA1 ARG 341 HG2 -0.08 -0.04 0.03 -0.04 1.67 1.54 2qqwA1 ARG 341 HG3 -0.10 0.01 0.11 -0.04 1.67 1.65 2qqwA1 ARG 341 HD2 -0.08 0.03 0.06 -0.04 3.22 3.19 2qqwA1 ARG 341 HD3 -0.07 -0.03 0.01 -0.04 3.22 3.09 2qqwA1 LEU 342 H -0.18 0.32 -0.42 -0.55 8.37 7.54 2qqwA1 LEU 342 HA -0.11 0.05 0.41 -0.75 4.35 3.94 2qqwA1 LEU 342 HB2 -0.31 0.17 0.03 -0.04 1.64 1.49 2qqwA1 LEU 342 HB3 -0.26 0.03 0.06 -0.04 1.64 1.44 2qqwA1 LEU 342 HG -0.12 -0.11 -0.06 -0.04 1.64 1.31 2qqwA1 LEU 342 HD13 -0.16 0.01 -0.03 -0.04 0.93 0.71 2qqwA1 LEU 342 HD23 -0.05 0.04 -0.25 -0.04 0.89 0.59 2qqwA1 ARG 343 H -0.22 0.31 -0.54 -0.55 8.46 7.45 2qqwA1 ARG 343 HA -0.10 0.05 0.46 -0.75 4.34 3.99 2qqwA1 ARG 343 HB2 -0.34 0.16 0.14 -0.04 1.90 1.82 2qqwA1 ARG 343 HB3 -0.33 0.06 0.02 -0.04 1.80 1.51 2qqwA1 ARG 343 HG2 -0.40 -0.08 0.01 -0.04 1.67 1.16 2qqwA1 ARG 343 HG3 -0.41 -0.03 0.05 -0.04 1.67 1.23 2qqwA1 ARG 343 HD2 -0.76 0.08 0.09 -0.04 3.22 2.58 2qqwA1 ARG 343 HD3 -2.05 -0.03 0.00 -0.04 3.22 1.10 2qqwA1 THR 344 H 0.07 0.54 0.30 -0.55 8.28 8.65 2qqwA1 THR 344 HA 0.02 0.07 0.59 -0.75 4.39 4.31 2qqwA1 THR 344 HB 0.05 0.04 0.15 -0.04 4.32 4.52 2qqwA1 THR 344 HG23 0.14 0.00 -0.04 -0.04 1.22 1.29 2qqwA1 LYS 345 H 0.04 0.04 0.14 -0.55 8.42 8.10 2qqwA1 LYS 345 HA 0.07 0.18 0.54 -0.75 4.32 4.37 2qqwA1 LYS 345 HB2 0.03 -0.04 0.04 -0.04 1.87 1.87 2qqwA1 LYS 345 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 2qqwA1 LYS 345 HG2 0.02 -0.02 0.16 -0.04 1.46 1.57 2qqwA1 LYS 345 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 2qqwA1 LYS 345 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2qqwA1 LYS 345 HD3 0.00 0.09 0.01 -0.04 1.68 1.74 2qqwA1 LYS 345 HE2 0.00 -0.00 0.04 -0.04 2.99 2.99 2qqwA1 LYS 345 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 2qqwA1 GLN 346 H 0.05 0.01 0.03 -0.55 8.47 8.02 2qqwA1 GLN 346 HA 0.03 0.06 0.55 -0.75 4.36 4.25 2qqwA1 GLN 346 HB2 0.02 -0.07 0.18 -0.04 2.15 2.24 2qqwA1 GLN 346 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 2qqwA1 GLN 346 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 2qqwA1 GLN 346 HG3 -0.00 0.06 0.03 -0.04 2.39 2.44 2qqwA1 GLN 346 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2qqwA1 GLN 346 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 2qqwA1 VAL 347 H 0.02 0.18 0.26 -0.55 8.24 8.16 2qqwA1 VAL 347 HA -0.28 0.14 0.72 -0.75 4.13 3.96 2qqwA1 VAL 347 HB -0.04 0.07 0.02 -0.04 2.12 2.13 2qqwA1 VAL 347 HG13 0.02 0.00 0.12 -0.04 0.97 1.07 2qqwA1 VAL 347 HG23 -0.76 -0.02 -0.25 -0.04 0.95 -0.12 2qqwA1 LYS 348 H -0.30 0.60 0.37 -0.55 8.42 8.54 2qqwA1 LYS 348 HA -0.12 0.06 0.84 -0.75 4.32 4.35 2qqwA1 LYS 348 HB2 -0.09 0.10 0.11 -0.04 1.87 1.95 2qqwA1 LYS 348 HB3 -0.16 -0.03 0.21 -0.04 1.79 1.77 2qqwA1 LYS 348 HG2 -0.05 0.22 0.00 -0.04 1.46 1.59 2qqwA1 LYS 348 HG3 -0.09 -0.08 -0.21 -0.04 1.46 1.03 2qqwA1 LYS 348 HD2 -0.06 -0.07 0.15 -0.04 1.69 1.67 2qqwA1 LYS 348 HD3 -0.02 0.02 0.05 -0.04 1.68 1.68 2qqwA1 LYS 348 HE2 0.06 -0.08 0.03 -0.04 2.99 2.96 2qqwA1 LYS 348 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2qqwA1 ASN 349 H -0.11 0.19 0.23 -0.55 8.53 8.30 2qqwA1 ASN 349 HA -0.18 0.39 1.15 -0.75 4.76 5.36 2qqwA1 ASN 349 HB2 -0.15 0.00 -0.11 -0.04 2.88 2.58 2qqwA1 ASN 349 HB3 -0.09 -0.02 0.08 -0.04 2.79 2.72 2qqwA1 ASN 349 HD21 -0.08 -0.09 -0.08 -0.04 7.03 6.74 2qqwA1 ASN 349 HD22 -0.15 0.26 0.08 -0.04 7.74 7.89 2qqwA1 LEU 350 H -0.10 0.55 0.32 -0.55 8.37 8.60 2qqwA1 LEU 350 HA -0.05 0.11 0.79 -0.75 4.35 4.45 2qqwA1 LEU 350 HB2 -0.07 -0.04 0.06 -0.04 1.64 1.55 2qqwA1 LEU 350 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.52 2qqwA1 LEU 350 HG -0.06 -0.00 -0.44 -0.04 1.64 1.10 2qqwA1 LEU 350 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2qqwA1 LEU 350 HD23 -0.01 0.02 0.09 -0.04 0.89 0.95 2qqwA1 ARG 351 H -0.03 0.17 0.11 -0.55 8.46 8.15 2qqwA1 ARG 351 HA -0.04 0.27 0.95 -0.75 4.34 4.77 2qqwA1 ARG 351 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.86 2qqwA1 ARG 351 HB3 -0.02 0.04 0.12 -0.04 1.80 1.89 2qqwA1 ARG 351 HG2 -0.04 0.03 -0.04 -0.04 1.67 1.58 2qqwA1 ARG 351 HG3 -0.03 -0.05 -0.09 -0.04 1.67 1.46 2qqwA1 ARG 351 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 2qqwA1 ARG 351 HD3 -0.02 0.04 0.04 -0.04 3.22 3.24 2qqwA1 ASN 352 H -0.03 0.51 0.30 -0.55 8.53 8.76 2qqwA1 ASN 352 HA -0.02 0.05 0.39 -0.75 4.76 4.42 2qqwA1 ASN 352 HB2 -0.01 0.00 -0.07 -0.04 2.88 2.76 2qqwA1 ASN 352 HB3 -0.01 -0.03 0.12 -0.04 2.79 2.82 2qqwA1 ASN 352 HD21 -0.02 -0.02 0.07 -0.04 7.03 7.03 2qqwA1 ASN 352 HD22 -0.02 -0.00 0.07 -0.04 7.74 7.75 2qqwA1 LYS 353 H -0.03 0.35 -0.13 -0.55 8.42 8.05 2qqwA1 LYS 353 HA -0.01 0.16 0.90 -0.75 4.32 4.62 2qqwA1 LYS 353 HB2 -0.01 -0.06 -0.08 -0.04 1.87 1.67 2qqwA1 LYS 353 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.72 2qqwA1 LYS 353 HG2 -0.02 0.38 -0.23 -0.04 1.46 1.55 2qqwA1 LYS 353 HG3 -0.02 -0.07 -0.13 -0.04 1.46 1.21 2qqwA1 LYS 353 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 2qqwA1 LYS 353 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 2qqwA1 LYS 353 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 2qqwA1 LYS 353 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 2qqwA1 VAL 354 H 0.00 0.22 0.10 -0.55 8.24 8.02 2qqwA1 VAL 354 HA -0.01 0.17 0.88 -0.75 4.13 4.42 2qqwA1 VAL 354 HB 0.00 -0.02 0.07 -0.04 2.12 2.14 2qqwA1 VAL 354 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.69 2qqwA1 VAL 354 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.75 2qqwA1 LEU 355 H -0.00 0.55 0.15 -0.55 8.37 8.53 2qqwA1 LEU 355 HA 0.03 0.12 0.76 -0.75 4.35 4.51 2qqwA1 LEU 355 HB2 -0.00 -0.01 0.14 -0.04 1.64 1.72 2qqwA1 LEU 355 HB3 0.03 0.07 -0.14 -0.04 1.64 1.56 2qqwA1 LEU 355 HG 0.05 -0.06 -0.18 -0.04 1.64 1.41 2qqwA1 LEU 355 HD13 0.12 -0.03 -0.30 -0.04 0.93 0.67 2qqwA1 LEU 355 HD23 0.06 0.01 -0.29 -0.04 0.89 0.63 2qqwA1 LYS 356 H 0.03 0.19 -0.03 -0.55 8.42 8.04 2qqwA1 LYS 356 HA 0.01 -0.03 0.42 -0.75 4.32 3.97 2qqwA1 LYS 356 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 2qqwA1 LYS 356 HB3 0.03 0.08 0.05 -0.04 1.79 1.90 2qqwA1 LYS 356 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.36 2qqwA1 LYS 356 HG3 0.01 0.02 -0.05 -0.04 1.46 1.40 2qqwA1 LYS 356 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2qqwA1 LYS 356 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 2qqwA1 LYS 356 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 2qqwA1 LYS 356 HE3 0.02 0.04 -0.00 -0.04 2.99 3.01 2qqwA1 SER 357 H 0.03 0.02 0.00 -0.55 8.46 7.97 2qqwA1 SER 357 HA 0.06 0.12 0.25 -0.75 4.49 4.16 2qqwA1 SER 357 HB2 0.06 0.08 -0.14 -0.04 3.95 3.91 2qqwA1 SER 357 HB3 0.05 -0.13 0.06 -0.04 3.93 3.87 2qqwA1 GLY 358 H 0.15 0.29 0.34 -0.55 8.43 8.66 2qqwA1 GLY 358 HA2 0.20 -0.04 0.38 -0.51 4.01 4.04 2qqwA1 GLY 358 HA3 0.03 -0.03 0.33 -0.51 4.01 3.83 2qqwA1 SER 359 H 0.14 0.48 -0.11 -0.55 8.46 8.43 2qqwA1 SER 359 HA 0.10 0.16 0.88 -0.75 4.49 4.88 2qqwA1 SER 359 HB2 0.07 -0.03 0.10 -0.04 3.95 4.05 2qqwA1 SER 359 HB3 0.06 0.01 -0.09 -0.04 3.93 3.86 2qqwA1 ARG 360 H 0.09 0.25 0.22 -0.55 8.46 8.47 2qqwA1 ARG 360 HA 0.14 0.21 0.79 -0.75 4.34 4.72 2qqwA1 ARG 360 HB2 0.01 -0.02 -0.02 -0.04 1.90 1.84 2qqwA1 ARG 360 HB3 0.06 -0.05 -0.05 -0.04 1.80 1.72 2qqwA1 ARG 360 HG2 -0.00 -0.01 -0.12 -0.04 1.67 1.50 2qqwA1 ARG 360 HG3 0.11 0.04 -0.44 -0.04 1.67 1.34 2qqwA1 ARG 360 HD2 -0.55 -0.05 -0.16 -0.04 3.22 2.42 2qqwA1 ARG 360 HD3 -0.17 0.03 -0.17 -0.04 3.22 2.87 2qqwA1 LEU 361 H 0.22 0.57 0.22 -0.55 8.37 8.84 2qqwA1 LEU 361 HA 0.10 0.11 0.89 -0.75 4.35 4.70 2qqwA1 LEU 361 HB2 0.06 0.05 -0.09 -0.04 1.64 1.62 2qqwA1 LEU 361 HB3 0.08 0.02 0.01 -0.04 1.64 1.70 2qqwA1 LEU 361 HG 0.01 -0.04 -0.14 -0.04 1.64 1.42 2qqwA1 LEU 361 HD13 0.01 0.04 -0.10 -0.04 0.93 0.84 2qqwA1 LEU 361 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2qqwA1 GLU 362 H 0.00 0.13 0.08 -0.55 8.60 8.26 2qqwA1 GLU 362 HA -0.74 0.15 0.60 -0.75 4.29 3.55 2qqwA1 GLU 362 HB2 -0.53 -0.02 0.05 -0.04 2.09 1.55 2qqwA1 GLU 362 HB3 -0.68 -0.05 0.07 -0.04 1.99 1.29 2qqwA1 GLU 362 HG2 -1.27 -0.06 -0.46 -0.04 2.34 0.51 2qqwA1 GLU 362 HG3 -0.84 0.17 0.07 -0.04 2.34 1.70 2qqwA1 VAL 363 H -0.39 0.68 0.34 -0.55 8.24 8.31 2qqwA1 VAL 363 HA -0.18 0.10 0.77 -0.75 4.13 4.07 2qqwA1 VAL 363 HB -0.15 -0.04 0.05 -0.04 2.12 1.93 2qqwA1 VAL 363 HG13 -0.10 0.01 -0.19 -0.04 0.97 0.65 2qqwA1 VAL 363 HG23 -0.09 0.01 -0.15 -0.04 0.95 0.67 2qqwA1 TYR 364 H -0.00 0.18 0.07 -0.55 8.29 7.99 2qqwA1 TYR 364 HA -0.05 0.15 0.80 -0.75 4.56 4.71 2qqwA1 TYR 364 HB2 -0.04 0.02 0.02 -0.04 3.06 3.03 2qqwA1 TYR 364 HB3 -0.02 -0.03 0.03 -0.04 2.98 2.92 2qqwA1 TYR 364 HD2 -0.01 0.01 -0.00 -0.04 7.15 7.11 2qqwA1 TYR 364 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 2qqwA1 GLY 365 H 0.11 0.13 0.15 -0.55 8.43 8.28 2qqwA1 GLY 365 HA2 0.03 0.00 0.29 -0.51 4.01 3.82 2qqwA1 GLY 365 HA3 0.03 0.07 0.28 -0.51 4.01 3.88 2qqwA1 VAL 366 H -0.01 0.22 -0.05 -0.55 8.24 7.86 2qqwA1 VAL 366 HA -0.00 0.08 0.59 -0.75 4.13 4.04 2qqwA1 VAL 366 HB -0.04 -0.00 -0.38 -0.04 2.12 1.65 2qqwA1 VAL 366 HG13 -0.01 -0.01 -0.50 -0.04 0.97 0.40 2qqwA1 VAL 366 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.70 2qqwA1 THR 367 H 0.01 0.15 0.07 -0.55 8.28 7.97 2qqwA1 THR 367 HA -0.01 0.07 0.62 -0.75 4.39 4.31 2qqwA1 THR 367 HB 0.02 -0.02 0.06 -0.04 4.32 4.35 2qqwA1 THR 367 HG23 0.02 0.01 0.05 -0.04 1.22 1.25 2qqwA1 ALA 368 H -0.05 0.29 0.17 -0.55 8.40 8.26 2qqwA1 ALA 368 HA -0.02 0.07 0.02 -0.75 4.34 3.65 2qqwA1 ALA 368 HB3 -0.07 0.07 -0.21 -0.04 1.41 1.16 2qqwA1 ALA 369 H -0.06 0.11 -0.24 -0.55 8.40 7.67 2qqwA1 ALA 369 HA -0.10 0.15 0.74 -0.75 4.34 4.39 2qqwA1 ALA 369 HB3 -0.19 0.01 0.10 -0.04 1.41 1.29 2qqwA1 GLN 370 H -0.04 0.28 -0.44 -0.55 8.47 7.72 2qqwA1 GLN 370 HA 0.14 0.34 0.86 -0.75 4.36 4.94 2qqwA1 GLN 370 HB2 -0.02 -0.07 -0.19 -0.04 2.15 1.82 2qqwA1 GLN 370 HB3 0.09 -0.04 0.20 -0.04 2.02 2.23 2qqwA1 GLN 370 HG2 0.25 0.15 0.01 -0.04 2.40 2.77 2qqwA1 GLN 370 HG3 0.51 -0.05 0.08 -0.04 2.39 2.90 2qqwA1 GLN 370 HE21 0.18 -0.09 -0.10 -0.04 6.97 6.91 2qqwA1 GLN 370 HE22 0.17 0.32 -0.45 -0.04 7.69 7.69 2qqwA1 ALA 371 H 0.16 0.49 0.22 -0.55 8.40 8.72 2qqwA1 ALA 371 HA 0.07 0.14 1.05 -0.75 4.34 4.84 2qqwA1 ALA 371 HB3 0.06 0.05 -0.16 -0.04 1.41 1.31 2qqwA1 ASP 372 H 0.16 0.67 0.33 -0.55 8.40 9.02 2qqwA1 ASP 372 HA 0.14 0.20 1.04 -0.75 4.63 5.25 2qqwA1 ASP 372 HB2 -0.03 0.03 -0.02 -0.04 2.71 2.65 2qqwA1 ASP 372 HB3 0.20 -0.04 0.14 -0.04 2.70 2.96 2qqwA1 VAL 373 H 0.16 0.58 0.34 -0.55 8.24 8.77 2qqwA1 VAL 373 HA 0.14 0.34 1.14 -0.75 4.13 5.00 2qqwA1 VAL 373 HB 0.03 -0.01 0.02 -0.04 2.12 2.12 2qqwA1 VAL 373 HG13 0.09 -0.02 -0.12 -0.04 0.97 0.88 2qqwA1 VAL 373 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.73 2qqwA1 GLU 374 H 0.06 0.65 0.39 -0.55 8.60 9.16 2qqwA1 GLU 374 HA 0.17 0.32 1.19 -0.75 4.29 5.21 2qqwA1 GLU 374 HB2 0.23 -0.05 0.15 -0.04 2.09 2.39 2qqwA1 GLU 374 HB3 0.19 0.01 -0.04 -0.04 1.99 2.11 2qqwA1 GLU 374 HG2 0.29 0.01 -0.01 -0.04 2.34 2.59 2qqwA1 GLU 374 HG3 0.33 -0.04 -0.31 -0.04 2.34 2.28 2qqwA1 VAL 375 H 0.09 0.73 0.46 -0.55 8.24 8.97 2qqwA1 VAL 375 HA -0.14 0.26 1.20 -0.75 4.13 4.70 2qqwA1 VAL 375 HB -0.46 -0.06 0.00 -0.04 2.12 1.56 2qqwA1 VAL 375 HG13 -0.61 -0.01 -0.04 -0.04 0.97 0.27 2qqwA1 VAL 375 HG23 0.03 0.04 -0.11 -0.04 0.95 0.87 2qqwA1 LEU 376 H -0.19 0.68 0.34 -0.55 8.37 8.66 2qqwA1 LEU 376 HA 0.01 0.28 0.88 -0.75 4.35 4.76 2qqwA1 LEU 376 HB2 -0.04 -0.05 0.21 -0.04 1.64 1.71 2qqwA1 LEU 376 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 2qqwA1 LEU 376 HG 0.04 0.02 -0.16 -0.04 1.64 1.49 2qqwA1 LEU 376 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2qqwA1 LEU 376 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 2qqwA1 PHE 377 H 0.19 0.64 0.18 -0.55 8.34 8.80 2qqwA1 PHE 377 HA -0.04 0.24 0.98 -0.75 4.62 5.05 2qqwA1 PHE 377 HB2 0.20 -0.04 0.08 -0.04 3.15 3.34 2qqwA1 PHE 377 HB3 -0.23 -0.01 -0.00 -0.04 3.06 2.78 2qqwA1 PHE 377 HD2 0.16 0.07 -0.12 -0.04 7.28 7.35 2qqwA1 PHE 377 HE2 0.12 0.02 -0.06 -0.04 7.38 7.42 2qqwA1 PHE 377 HZ 0.07 0.05 -0.03 -0.04 7.32 7.37 2qqwA1 LYS 378 H 0.01 0.64 0.34 -0.55 8.42 8.85 2qqwA1 LYS 378 HA -0.01 0.12 0.71 -0.75 4.32 4.39 2qqwA1 LYS 378 HB2 -0.01 -0.01 -0.09 -0.04 1.87 1.72 2qqwA1 LYS 378 HB3 -0.03 -0.07 0.09 -0.04 1.79 1.73 2qqwA1 LYS 378 HG2 -0.04 0.22 -0.11 -0.04 1.46 1.49 2qqwA1 LYS 378 HG3 -0.02 0.04 0.01 -0.04 1.46 1.45 2qqwA1 LYS 378 HD2 -0.03 -0.08 -0.08 -0.04 1.69 1.46 2qqwA1 LYS 378 HD3 -0.02 0.05 -0.05 -0.04 1.68 1.62 2qqwA1 LYS 378 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2qqwA1 LYS 378 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.85 2qqwA1 VAL 379 H -0.08 0.29 0.09 -0.55 8.24 7.99 2qqwA1 VAL 379 HA -0.17 0.09 0.82 -0.75 4.13 4.11 2qqwA1 VAL 379 HB -0.11 -0.09 -0.05 -0.04 2.12 1.82 2qqwA1 VAL 379 HG13 -0.10 0.00 -0.08 -0.04 0.97 0.75 2qqwA1 VAL 379 HG23 -0.14 0.03 -0.07 -0.04 0.95 0.73 2qqwA1 ARG 380 H -0.09 0.16 0.14 -0.55 8.46 8.12 2qqwA1 ARG 380 HA -0.05 0.17 0.51 -0.75 4.34 4.21 2qqwA1 ARG 380 HB2 -0.04 0.00 0.15 -0.04 1.90 1.97 2qqwA1 ARG 380 HB3 -0.03 -0.01 0.01 -0.04 1.80 1.73 2qqwA1 ARG 380 HG2 -0.04 0.01 -0.05 -0.04 1.67 1.55 2qqwA1 ARG 380 HG3 -0.06 0.03 0.02 -0.04 1.67 1.62 2qqwA1 ARG 380 HD2 -0.03 0.07 -0.02 -0.04 3.22 3.20 2qqwA1 ARG 380 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2qqwA1 ASP 381 H -0.06 0.11 -0.07 -0.55 8.40 7.83 2qqwA1 ASP 381 HA -0.05 0.17 0.86 -0.75 4.63 4.86 2qqwA1 ASP 381 HB2 -0.02 0.11 -0.23 -0.04 2.71 2.53 2qqwA1 ASP 381 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 2qqwA1 LEU 382 H -0.13 0.27 0.06 -0.55 8.37 8.03 2qqwA1 LEU 382 HA -0.16 0.07 0.18 -0.75 4.35 3.68 2qqwA1 LEU 382 HB2 -0.27 0.01 0.06 -0.04 1.64 1.39 2qqwA1 LEU 382 HB3 -0.59 0.06 -0.01 -0.04 1.64 1.05 2qqwA1 LEU 382 HG -0.36 -0.00 -0.11 -0.04 1.64 1.13 2qqwA1 LEU 382 HD13 -1.02 0.03 -0.16 -0.04 0.93 -0.26 2qqwA1 LEU 382 HD23 -0.61 0.02 -0.12 -0.04 0.89 0.15 2qqwA1 GLU 383 H 0.01 0.05 -0.35 -0.55 8.60 7.77 2qqwA1 GLU 383 HA 0.11 0.15 0.42 -0.75 4.29 4.21 2qqwA1 GLU 383 HB2 0.04 -0.06 0.05 -0.04 2.09 2.08 2qqwA1 GLU 383 HB3 0.03 0.03 -0.07 -0.04 1.99 1.94 2qqwA1 GLU 383 HG2 0.05 0.05 0.12 -0.04 2.34 2.52 2qqwA1 GLU 383 HG3 0.07 0.01 0.03 -0.04 2.34 2.40 2qqwA1 LYS 384 H 0.01 0.38 -0.39 -0.55 8.42 7.87 2qqwA1 LYS 384 HA 0.03 0.14 0.64 -0.75 4.32 4.37 2qqwA1 LYS 384 HB2 0.01 0.08 0.02 -0.04 1.87 1.94 2qqwA1 LYS 384 HB3 0.03 -0.03 0.09 -0.04 1.79 1.84 2qqwA1 LYS 384 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.38 2qqwA1 LYS 384 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 2qqwA1 LYS 384 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2qqwA1 LYS 384 HD3 0.01 0.09 -0.21 -0.04 1.68 1.53 2qqwA1 LYS 384 HE2 0.00 0.02 -0.10 -0.04 2.99 2.87 2qqwA1 LYS 384 HE3 0.00 -0.05 -0.09 -0.04 2.99 2.81 2qqwA1 ALA 385 H 0.08 0.38 -0.37 -0.55 8.40 7.94 2qqwA1 ALA 385 HA 0.06 -0.12 0.50 -0.75 4.34 4.03 2qqwA1 ALA 385 HB3 0.15 0.02 -0.09 -0.04 1.41 1.45 2qqwA1 ASP 386 H 0.11 -0.01 0.29 -0.55 8.40 8.23 2qqwA1 ASP 386 HA 0.12 0.09 0.58 -0.75 4.63 4.66 2qqwA1 ASP 386 HB2 0.41 0.02 -0.02 -0.04 2.71 3.09 2qqwA1 ASP 386 HB3 0.19 0.07 0.11 -0.04 2.70 3.02 2qqwA1 VAL 387 H 0.08 0.11 0.18 -0.55 8.24 8.06 2qqwA1 VAL 387 HA 0.09 0.09 0.72 -0.75 4.13 4.28 2qqwA1 VAL 387 HB -0.01 -0.07 0.09 -0.04 2.12 2.09 2qqwA1 VAL 387 HG13 -0.04 0.07 -0.13 -0.04 0.97 0.82 2qqwA1 VAL 387 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 2qqwA1 ILE 388 H 0.04 0.45 0.20 -0.55 8.25 8.39 2qqwA1 ILE 388 HA -0.32 -0.02 0.40 -0.75 4.18 3.49 2qqwA1 ILE 388 HB -0.11 -0.04 0.04 -0.04 1.89 1.75 2qqwA1 ILE 388 HG12 -0.07 0.20 -0.04 -0.04 1.49 1.54 2qqwA1 ILE 388 HG13 -0.35 -0.10 0.05 -0.04 1.21 0.77 2qqwA1 ILE 388 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.74 2qqwA1 ILE 388 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.70 2qqwA1 GLU 389 H -0.86 0.07 0.15 -0.55 8.60 7.41 2qqwA1 GLU 389 HA -0.46 0.14 0.51 -0.75 4.29 3.73 2qqwA1 GLU 389 HB2 -2.30 -0.07 0.09 -0.04 2.09 -0.24 2qqwA1 GLU 389 HB3 -0.85 -0.05 0.05 -0.04 1.99 1.10 2qqwA1 GLU 389 HG2 -1.67 0.03 0.09 -0.04 2.34 0.76 2qqwA1 GLU 389 HG3 -1.63 0.00 0.03 -0.04 2.34 0.70 2qqwA1 PRO 390 HA -0.10 0.12 0.25 -0.51 4.44 4.21 2qqwA1 PRO 390 HB2 -0.06 0.03 -0.02 -0.04 2.28 2.18 2qqwA1 PRO 390 HB3 -0.08 0.06 0.11 -0.04 2.02 2.07 2qqwA1 PRO 390 HG2 -0.12 -0.03 0.08 -0.04 2.03 1.91 2qqwA1 PRO 390 HG3 -0.10 0.06 0.08 -0.04 2.03 2.03 2qqwA1 PRO 390 HD2 -0.28 0.04 0.23 -0.04 3.68 3.63 2qqwA1 PRO 390 HD3 -0.18 0.21 0.21 -0.04 3.65 3.86 2qqwA1 SER 391 H -0.17 0.04 -0.37 -0.55 8.46 7.41 2qqwA1 SER 391 HA 0.04 0.15 0.40 -0.75 4.49 4.32 2qqwA1 SER 391 HB2 0.09 0.01 0.06 -0.04 3.95 4.07 2qqwA1 SER 391 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 2qqwA1 TRP 392 H 0.04 0.41 -0.39 -0.55 7.97 7.48 2qqwA1 TRP 392 HA 0.00 -0.02 0.42 -0.75 4.62 4.26 2qqwA1 TRP 392 HB2 -0.12 0.13 0.12 -0.04 3.23 3.32 2qqwA1 TRP 392 HB3 -0.05 -0.02 -0.04 -0.04 3.23 3.08 2qqwA1 TRP 392 HD1 -0.01 -0.02 -0.31 -0.04 7.22 6.84 2qqwA1 TRP 392 HE1 -0.00 0.02 -0.07 -0.04 10.20 10.11 2qqwA1 TRP 392 HE3 -0.41 0.01 -0.01 -0.04 7.59 7.14 2qqwA1 TRP 392 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 2qqwA1 TRP 392 HZ3 0.01 0.04 -0.04 -0.04 7.13 7.10 2qqwA1 TRP 392 HH2 0.07 0.05 -0.03 -0.04 7.19 7.23 2qqwA1 THR 393 H 0.18 0.13 0.27 -0.55 8.28 8.32 2qqwA1 THR 393 HA 0.21 0.24 0.88 -0.75 4.39 4.97 2qqwA1 THR 393 HB 0.11 -0.01 0.03 -0.04 4.32 4.40 2qqwA1 THR 393 HG23 0.06 0.01 -0.23 -0.04 1.22 1.03 2qqwA1 ASP 394 H 0.09 0.02 0.10 -0.55 8.40 8.07 2qqwA1 ASP 394 HA 0.05 0.29 0.87 -0.75 4.63 5.09 2qqwA1 ASP 394 HB2 0.05 0.09 0.10 -0.04 2.71 2.91 2qqwA1 ASP 394 HB3 -0.00 -0.08 0.21 -0.04 2.70 2.79 2qqwA1 PRO 395 HA -0.40 0.06 0.19 -0.51 4.44 3.77 2qqwA1 PRO 395 HB2 -0.55 0.00 -0.47 -0.04 2.28 1.23 2qqwA1 PRO 395 HB3 -1.58 0.06 -0.17 -0.04 2.02 0.28 2qqwA1 PRO 395 HG2 -0.33 0.15 0.02 -0.04 2.03 1.83 2qqwA1 PRO 395 HG3 -0.69 0.01 0.04 -0.04 2.03 1.34 2qqwA1 PRO 395 HD2 -0.06 0.11 0.27 -0.04 3.68 3.96 2qqwA1 PRO 395 HD3 -0.03 0.35 0.11 -0.04 3.65 4.04 2qqwA1 GLN 396 H -0.13 0.18 -0.21 -0.55 8.47 7.76 2qqwA1 GLN 396 HA -0.11 0.07 0.38 -0.75 4.36 3.95 2qqwA1 GLN 396 HB2 -0.02 0.09 0.19 -0.04 2.15 2.38 2qqwA1 GLN 396 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.00 2qqwA1 GLN 396 HG2 -0.03 -0.06 -0.20 -0.04 2.40 2.06 2qqwA1 GLN 396 HG3 -0.02 0.13 0.12 -0.04 2.39 2.58 2qqwA1 GLN 396 HE21 0.16 -0.03 0.02 -0.04 6.97 7.09 2qqwA1 GLN 396 HE22 0.04 0.50 0.15 -0.04 7.69 8.35 2qqwA1 LEU 397 H -0.09 0.12 -0.21 -0.55 8.37 7.64 2qqwA1 LEU 397 HA -0.09 0.08 0.40 -0.75 4.35 3.99 2qqwA1 LEU 397 HB2 -0.09 0.05 0.10 -0.04 1.64 1.67 2qqwA1 LEU 397 HB3 -0.10 0.00 -0.00 -0.04 1.64 1.50 2qqwA1 LEU 397 HG -0.02 -0.04 0.03 -0.04 1.64 1.57 2qqwA1 LEU 397 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 2qqwA1 LEU 397 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2qqwA1 ILE 398 H -0.22 0.36 -0.28 -0.55 8.25 7.56 2qqwA1 ILE 398 HA -0.60 0.01 0.39 -0.75 4.18 3.23 2qqwA1 ILE 398 HB -0.20 0.10 0.01 -0.04 1.89 1.77 2qqwA1 ILE 398 HG12 -0.59 -0.06 -0.11 -0.04 1.49 0.69 2qqwA1 ILE 398 HG13 -0.23 0.15 -0.10 -0.04 1.21 0.99 2qqwA1 ILE 398 HG23 -0.40 0.00 -0.16 -0.04 0.93 0.33 2qqwA1 ILE 398 HD13 0.07 -0.01 -0.33 -0.04 0.88 0.57 2qqwA1 CYS 399 H -0.16 0.44 -0.16 -0.55 8.50 8.07 2qqwA1 CYS 399 HA -0.04 0.10 0.28 -0.75 4.58 4.17 2qqwA1 CYS 399 HB2 -0.13 0.11 -0.11 -0.04 2.97 2.79 2qqwA1 CYS 399 HB3 -0.13 -0.07 -0.12 -0.04 2.97 2.60 2qqwA1 SER 400 H -0.12 0.41 -0.38 -0.55 8.46 7.82 2qqwA1 SER 400 HA -0.08 -0.04 0.36 -0.75 4.49 3.98 2qqwA1 SER 400 HB2 -0.10 0.09 0.14 -0.04 3.95 4.05 2qqwA1 SER 400 HB3 -0.07 -0.07 -0.04 -0.04 3.93 3.71 2qqwA1 LYS 401 H -0.15 0.46 -0.17 -0.55 8.42 8.01 2qqwA1 LYS 401 HA -0.05 0.04 0.50 -0.75 4.32 4.05 2qqwA1 LYS 401 HB2 -0.17 0.12 0.13 -0.04 1.87 1.90 2qqwA1 LYS 401 HB3 -0.15 -0.01 -0.01 -0.04 1.79 1.58 2qqwA1 LYS 401 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 2qqwA1 LYS 401 HG3 -0.02 -0.05 -0.00 -0.04 1.46 1.35 2qqwA1 LYS 401 HD2 -0.01 0.05 0.13 -0.04 1.69 1.81 2qqwA1 LYS 401 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 2qqwA1 LYS 401 HE2 0.04 -0.02 0.01 -0.04 2.99 2.97 2qqwA1 LYS 401 HE3 0.05 -0.03 -0.00 -0.04 2.99 2.96 2qqwA1 MET 402 H -0.12 0.53 -0.14 -0.55 8.47 8.20 2qqwA1 MET 402 HA 0.00 0.08 0.84 -0.75 4.52 4.69 2qqwA1 MET 402 HB2 -0.03 0.04 0.10 -0.04 2.15 2.22 2qqwA1 MET 402 HB3 0.04 0.09 0.01 -0.04 2.03 2.13 2qqwA1 MET 402 HG2 0.08 -0.00 -0.09 -0.04 2.63 2.58 2qqwA1 MET 402 HG3 -0.10 -0.08 -0.17 -0.04 2.56 2.16 2qqwA1 MET 402 HE3 0.33 0.02 -0.14 -0.04 2.10 2.27 2qqwA1 ASN 403 H 0.01 0.17 -0.06 -0.55 8.53 8.11 2qqwA1 ASN 403 HA 0.09 0.18 0.45 -0.75 4.76 4.72 2qqwA1 ASN 403 HB2 0.04 -0.16 0.14 -0.04 2.88 2.86 2qqwA1 ASN 403 HB3 0.01 0.13 0.08 -0.04 2.79 2.97 2qqwA1 ASN 403 HD21 -0.00 0.00 0.00 -0.04 7.03 6.99 2qqwA1 ASN 403 HD22 -0.00 0.07 0.03 -0.04 7.74 7.79 2qqwA1 VAL 404 H 0.09 0.10 0.08 -0.55 8.24 7.97 2qqwA1 VAL 404 HA -0.14 0.15 0.23 -0.75 4.13 3.62 2qqwA1 VAL 404 HB 0.13 0.03 -0.06 -0.04 2.12 2.17 2qqwA1 VAL 404 HG13 -0.11 -0.01 -0.08 -0.04 0.97 0.73 2qqwA1 VAL 404 HG23 0.11 -0.00 -0.07 -0.04 0.95 0.95 2qqwA1 SER 405 H 0.03 -0.03 -0.49 -0.55 8.46 7.42 2qqwA1 SER 405 HA -0.06 0.13 0.46 -0.75 4.49 4.26 2qqwA1 SER 405 HB2 -0.04 -0.00 0.01 -0.04 3.95 3.88 2qqwA1 SER 405 HB3 -0.00 -0.06 -0.02 -0.04 3.93 3.80 2qqwA1 VAL 406 H 0.00 0.51 -0.40 -0.55 8.24 7.81 2qqwA1 VAL 406 HA -0.01 0.05 0.80 -0.75 4.13 4.22 2qqwA1 VAL 406 HB 0.03 0.11 0.01 -0.04 2.12 2.23 2qqwA1 VAL 406 HG13 0.08 -0.00 -0.17 -0.04 0.97 0.84 2qqwA1 VAL 406 HG23 0.03 -0.03 -0.03 -0.04 0.95 0.87 2qqwA1 LYS 407 H -0.08 0.07 0.11 -0.55 8.42 7.98 2qqwA1 LYS 407 HA -0.13 0.20 0.45 -0.75 4.32 4.09 2qqwA1 LYS 407 HB2 -0.45 -0.12 0.09 -0.04 1.87 1.35 2qqwA1 LYS 407 HB3 -0.91 -0.03 -0.04 -0.04 1.79 0.76 2qqwA1 LYS 407 HG2 -0.20 0.34 0.06 -0.04 1.46 1.61 2qqwA1 LYS 407 HG3 -0.22 -0.06 0.05 -0.04 1.46 1.19 2qqwA1 LYS 407 HD2 -0.98 -0.13 -0.08 -0.04 1.69 0.47 2qqwA1 LYS 407 HD3 -0.42 0.14 -0.27 -0.04 1.68 1.09 2qqwA1 LYS 407 HE2 -0.09 -0.04 -0.07 -0.04 2.99 2.76 2qqwA1 LYS 407 HE3 -0.14 0.03 -0.02 -0.04 2.99 2.82 2qqwA1 SER 408 H -0.07 0.64 0.32 -0.55 8.46 8.80 2qqwA1 SER 408 HA 0.15 0.13 0.79 -0.75 4.49 4.81 2qqwA1 SER 408 HB2 -0.03 0.16 -0.22 -0.04 3.95 3.82 2qqwA1 SER 408 HB3 -0.02 -0.17 -0.01 -0.04 3.93 3.69 2qqwA1 GLY 409 H 0.18 0.13 0.16 -0.55 8.43 8.36 2qqwA1 GLY 409 HA2 0.27 0.02 0.54 -0.51 4.01 4.33 2qqwA1 GLY 409 HA3 0.12 0.24 0.47 -0.51 4.01 4.33 2qqwA1 LEU 410 H 0.01 0.14 -0.04 -0.55 8.37 7.93 2qqwA1 LEU 410 HA 0.08 0.15 0.87 -0.75 4.35 4.70 2qqwA1 LEU 410 HB2 -0.01 0.05 0.14 -0.04 1.64 1.79 2qqwA1 LEU 410 HB3 0.07 -0.05 0.07 -0.04 1.64 1.69 2qqwA1 LEU 410 HG 0.02 -0.03 -0.08 -0.04 1.64 1.52 2qqwA1 LEU 410 HD13 0.01 0.01 -0.21 -0.04 0.93 0.71 2qqwA1 LEU 410 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.63 2qqwA1 GLY 411 H 0.10 0.17 0.01 -0.55 8.43 8.16 2qqwA1 GLY 411 HA2 0.04 -0.05 0.07 -0.51 4.01 3.56 2qqwA1 GLY 411 HA3 -0.13 0.25 0.93 -0.51 4.01 4.55 2qqwA1 PRO 412 HA -0.34 0.45 0.49 -0.51 4.44 4.54 2qqwA1 PRO 412 HB2 -0.72 -0.07 -0.17 -0.04 2.28 1.29 2qqwA1 PRO 412 HB3 -1.23 0.10 -0.04 -0.04 2.02 0.81 2qqwA1 PRO 412 HG2 -0.04 -0.21 0.06 -0.04 2.03 1.80 2qqwA1 PRO 412 HG3 -0.20 0.14 0.06 -0.04 2.03 1.99 2qqwA1 PRO 412 HD2 -0.05 0.15 -0.03 -0.04 3.68 3.71 2qqwA1 PRO 412 HD3 -0.14 0.33 0.16 -0.04 3.65 3.96 2qqwA1 PHE 413 H -0.74 0.45 0.31 -0.55 8.34 7.82 2qqwA1 PHE 413 HA -0.99 0.16 0.35 -0.75 4.62 3.39 2qqwA1 PHE 413 HB2 -0.56 0.16 0.18 -0.04 3.15 2.89 2qqwA1 PHE 413 HB3 -0.36 -0.02 0.16 -0.04 3.06 2.81 2qqwA1 PHE 413 HD2 -1.04 -0.00 -0.21 -0.04 7.28 5.99 2qqwA1 PHE 413 HE2 -0.19 -0.02 -0.17 -0.04 7.38 6.96 2qqwA1 PHE 413 HZ -0.15 0.01 -0.14 -0.04 7.32 7.00 2qqwA1 GLY 414 H -0.92 0.38 0.08 -0.55 8.43 7.42 2qqwA1 GLY 414 HA2 -0.04 0.03 0.42 -0.51 4.01 3.91 2qqwA1 GLY 414 HA3 -0.19 0.21 0.65 -0.51 4.01 4.17 2qqwA1 LEU 415 H 0.24 0.61 0.22 -0.55 8.37 8.89 2qqwA1 LEU 415 HA 0.35 0.22 1.05 -0.75 4.35 5.21 2qqwA1 LEU 415 HB2 0.16 -0.06 0.06 -0.04 1.64 1.76 2qqwA1 LEU 415 HB3 0.17 0.14 -0.07 -0.04 1.64 1.84 2qqwA1 LEU 415 HG 0.23 -0.11 -0.26 -0.04 1.64 1.46 2qqwA1 LEU 415 HD13 0.12 -0.00 -0.17 -0.04 0.93 0.84 2qqwA1 LEU 415 HD23 0.15 0.03 -0.06 -0.04 0.89 0.97 2qqwA1 MET 416 H 0.32 0.16 -0.03 -0.55 8.47 8.37 2qqwA1 MET 416 HA 0.05 0.21 0.72 -0.75 4.52 4.75 2qqwA1 MET 416 HB2 0.24 -0.11 0.02 -0.04 2.15 2.27 2qqwA1 MET 416 HB3 -0.03 0.05 -0.09 -0.04 2.03 1.92 2qqwA1 MET 416 HG2 -0.17 -0.08 -0.19 -0.04 2.63 2.15 2qqwA1 MET 416 HG3 -0.47 0.03 -0.15 -0.04 2.56 1.92 2qqwA1 MET 416 HE3 -0.95 0.01 -0.19 -0.04 2.10 0.93 2qqwA1 VAL 417 H 0.13 0.79 0.23 -0.55 8.24 8.84 2qqwA1 VAL 417 HA 0.11 0.19 0.92 -0.75 4.13 4.60 2qqwA1 VAL 417 HB 0.06 -0.01 0.07 -0.04 2.12 2.20 2qqwA1 VAL 417 HG13 0.10 0.00 -0.22 -0.04 0.97 0.80 2qqwA1 VAL 417 HG23 0.06 0.04 -0.16 -0.04 0.95 0.85 2qqwA1 LEU 418 H 0.06 0.22 0.10 -0.55 8.37 8.21 2qqwA1 LEU 418 HA 0.06 0.03 0.27 -0.75 4.35 3.96 2qqwA1 LEU 418 HB2 0.04 -0.02 -0.09 -0.04 1.64 1.53 2qqwA1 LEU 418 HB3 0.05 0.09 0.14 -0.04 1.64 1.89 2qqwA1 LEU 418 HG 0.02 -0.10 -0.07 -0.04 1.64 1.45 2qqwA1 LEU 418 HD13 -0.01 0.02 -0.18 -0.04 0.93 0.72 2qqwA1 LEU 418 HD23 -0.00 0.03 0.05 -0.04 0.89 0.92 2qqwA1 ALA 419 H 0.16 0.36 -0.09 -0.55 8.40 8.29 2qqwA1 ALA 419 HA 0.18 0.35 0.73 -0.75 4.34 4.85 2qqwA1 ALA 419 HB3 0.29 -0.01 -0.18 -0.04 1.41 1.47 2qqwA1 SER 420 H 0.16 0.65 0.31 -0.55 8.46 9.04 2qqwA1 SER 420 HA 0.19 0.27 0.66 -0.75 4.49 4.86 2qqwA1 SER 420 HB2 0.09 0.02 0.07 -0.04 3.95 4.09 2qqwA1 SER 420 HB3 0.10 -0.01 0.11 -0.04 3.93 4.08 2qqwA1 LYS 421 H 0.15 0.23 0.13 -0.55 8.42 8.38 2qqwA1 LYS 421 HA -0.33 0.10 0.25 -0.75 4.32 3.60 2qqwA1 LYS 421 HB2 0.03 -0.07 0.08 -0.04 1.87 1.87 2qqwA1 LYS 421 HB3 -0.04 0.04 0.04 -0.04 1.79 1.79 2qqwA1 LYS 421 HG2 0.19 0.06 0.16 -0.04 1.46 1.83 2qqwA1 LYS 421 HG3 0.10 -0.01 0.07 -0.04 1.46 1.58 2qqwA1 LYS 421 HD2 0.12 -0.02 0.02 -0.04 1.69 1.77 2qqwA1 LYS 421 HD3 0.34 0.02 0.01 -0.04 1.68 2.01 2qqwA1 LYS 421 HE2 0.24 0.09 0.07 -0.04 2.99 3.34 2qqwA1 LYS 421 HE3 0.14 -0.04 0.03 -0.04 2.99 3.08 2qqwA1 ASN 422 H 0.03 -0.02 -0.29 -0.55 8.53 7.71 2qqwA1 ASN 422 HA -0.02 0.25 0.64 -0.75 4.76 4.87 2qqwA1 ASN 422 HB2 0.02 -0.07 0.00 -0.04 2.88 2.79 2qqwA1 ASN 422 HB3 -0.00 0.06 0.10 -0.04 2.79 2.92 2qqwA1 ASN 422 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 2qqwA1 ASN 422 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.66 2qqwA1 LEU 423 H 0.04 0.71 -0.43 -0.55 8.37 8.15 2qqwA1 LEU 423 HA 0.13 0.09 0.18 -0.75 4.35 3.99 2qqwA1 LEU 423 HB2 -0.10 0.10 -0.42 -0.04 1.64 1.18 2qqwA1 LEU 423 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.59 2qqwA1 LEU 423 HG -0.25 0.04 -0.11 -0.04 1.64 1.27 2qqwA1 LEU 423 HD13 -0.56 0.02 -0.18 -0.04 0.93 0.17 2qqwA1 LEU 423 HD23 -0.70 -0.02 -0.15 -0.04 0.89 -0.02 2qqwA1 GLU 424 H 0.06 -0.09 -0.38 -0.55 8.60 7.64 2qqwA1 GLU 424 HA 0.03 0.17 0.59 -0.75 4.29 4.32 2qqwA1 GLU 424 HB2 0.03 -0.14 0.02 -0.04 2.09 1.96 2qqwA1 GLU 424 HB3 0.01 0.03 0.00 -0.04 1.99 2.00 2qqwA1 GLU 424 HG2 0.02 0.02 -0.02 -0.04 2.34 2.31 2qqwA1 GLU 424 HG3 0.02 0.14 -0.09 -0.04 2.34 2.37 2qqwA1 GLU 425 H 0.07 -0.09 0.00 -0.55 8.60 8.03 2qqwA1 GLU 425 HA -0.13 0.54 0.86 -0.75 4.29 4.81 2qqwA1 GLU 425 HB2 0.06 -0.23 0.12 -0.04 2.09 2.00 2qqwA1 GLU 425 HB3 0.02 0.34 -0.06 -0.04 1.99 2.25 2qqwA1 GLU 425 HG2 -0.02 0.13 -0.24 -0.04 2.34 2.16 2qqwA1 GLU 425 HG3 0.01 -0.04 -0.22 -0.04 2.34 2.05 2qqwA1 TYR 426 H -0.36 0.71 0.06 -0.55 8.29 8.14 2qqwA1 TYR 426 HA 0.02 0.25 0.18 -0.75 4.56 4.25 2qqwA1 TYR 426 HB2 -0.04 -0.03 -0.11 -0.04 3.06 2.83 2qqwA1 TYR 426 HB3 -0.03 0.02 -0.00 -0.04 2.98 2.93 2qqwA1 TYR 426 HD2 -0.09 -0.05 -0.52 -0.04 7.15 6.45 2qqwA1 TYR 426 HE2 -0.09 0.06 -0.11 -0.04 6.85 6.67 2qqwA1 THR 427 H 0.14 0.68 0.13 -0.55 8.28 8.67 2qqwA1 THR 427 HA 0.02 0.22 0.91 -0.75 4.39 4.78 2qqwA1 THR 427 HB 0.04 -0.01 -0.02 -0.04 4.32 4.30 2qqwA1 THR 427 HG23 -0.00 -0.00 -0.30 -0.04 1.22 0.88 2qqwA1 SER 428 H 0.09 0.47 0.22 -0.55 8.46 8.70 2qqwA1 SER 428 HA 0.14 0.34 0.87 -0.75 4.49 5.09 2qqwA1 SER 428 HB2 0.36 -0.07 -0.03 -0.04 3.95 4.18 2qqwA1 SER 428 HB3 0.16 -0.00 -0.14 -0.04 3.93 3.90 2qqwA1 VAL 429 H 0.20 0.68 0.26 -0.55 8.24 8.83 2qqwA1 VAL 429 HA -0.12 0.34 1.06 -0.75 4.13 4.66 2qqwA1 VAL 429 HB 0.03 -0.05 0.16 -0.04 2.12 2.23 2qqwA1 VAL 429 HG13 -0.12 0.01 -0.10 -0.04 0.97 0.72 2qqwA1 VAL 429 HG23 0.00 0.00 -0.21 -0.04 0.95 0.70 2qqwA1 TYR 430 H -0.45 0.50 0.20 -0.55 8.29 7.98 2qqwA1 TYR 430 HA -0.45 0.20 0.97 -0.75 4.56 4.53 2qqwA1 TYR 430 HB2 -0.39 -0.05 -0.22 -0.04 3.06 2.37 2qqwA1 TYR 430 HB3 0.06 -0.09 -0.56 -0.04 2.98 2.36 2qqwA1 TYR 430 HD2 -0.01 0.01 -0.47 -0.04 7.15 6.64 2qqwA1 TYR 430 HE2 -0.01 -0.02 -0.20 -0.04 6.85 6.58 2qqwA1 PHE 431 H -0.46 0.52 0.36 -0.55 8.34 8.21 2qqwA1 PHE 431 HA -0.18 0.53 1.16 -0.75 4.62 5.37 2qqwA1 PHE 431 HB2 -1.29 -0.05 0.12 -0.04 3.15 1.89 2qqwA1 PHE 431 HB3 -0.43 0.02 0.04 -0.04 3.06 2.64 2qqwA1 PHE 431 HD2 -0.21 0.15 -0.07 -0.04 7.28 7.10 2qqwA1 PHE 431 HE2 0.15 -0.02 -0.21 -0.04 7.38 7.25 2qqwA1 PHE 431 HZ 0.12 0.03 0.03 -0.04 7.32 7.46 2qqwA1 ARG 432 H 0.06 0.48 0.36 -0.55 8.46 8.81 2qqwA1 ARG 432 HA -0.20 0.20 0.58 -0.75 4.34 4.17 2qqwA1 ARG 432 HB2 -0.00 -0.08 0.03 -0.04 1.90 1.81 2qqwA1 ARG 432 HB3 -0.40 0.06 0.03 -0.04 1.80 1.45 2qqwA1 ARG 432 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 2qqwA1 ARG 432 HG3 0.24 -0.06 -0.29 -0.04 1.67 1.52 2qqwA1 ARG 432 HD2 0.29 -0.07 -0.15 -0.04 3.22 3.26 2qqwA1 ARG 432 HD3 0.09 0.00 -0.15 -0.04 3.22 3.13 2qqwA1 ILE 433 H -0.23 0.59 0.30 -0.55 8.25 8.35 2qqwA1 ILE 433 HA -0.06 0.27 1.22 -0.75 4.18 4.85 2qqwA1 ILE 433 HB -0.05 -0.08 0.10 -0.04 1.89 1.82 2qqwA1 ILE 433 HG12 -0.02 -0.08 -0.29 -0.04 1.49 1.05 2qqwA1 ILE 433 HG13 0.06 -0.05 -0.07 -0.04 1.21 1.10 2qqwA1 ILE 433 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.86 2qqwA1 ILE 433 HD13 -0.06 0.01 -0.06 -0.04 0.88 0.73 2qqwA1 PHE 434 H 0.22 0.64 0.39 -0.55 8.34 9.03 2qqwA1 PHE 434 HA 0.15 0.31 0.95 -0.75 4.62 5.27 2qqwA1 PHE 434 HB2 0.13 -0.07 0.02 -0.04 3.15 3.18 2qqwA1 PHE 434 HB3 0.11 0.01 0.10 -0.04 3.06 3.24 2qqwA1 PHE 434 HD2 0.19 0.09 -0.18 -0.04 7.28 7.33 2qqwA1 PHE 434 HE2 0.27 -0.02 -0.13 -0.04 7.38 7.46 2qqwA1 PHE 434 HZ 0.25 0.03 -0.13 -0.04 7.32 7.43 2qqwA1 LYS 435 H 0.24 0.49 0.14 -0.55 8.42 8.73 2qqwA1 LYS 435 HA -0.21 0.15 0.93 -0.75 4.32 4.44 2qqwA1 LYS 435 HB2 0.08 0.05 -0.02 -0.04 1.87 1.93 2qqwA1 LYS 435 HB3 0.01 -0.07 0.04 -0.04 1.79 1.73 2qqwA1 LYS 435 HG2 -0.23 0.16 0.04 -0.04 1.46 1.38 2qqwA1 LYS 435 HG3 -0.47 -0.02 0.03 -0.04 1.46 0.95 2qqwA1 LYS 435 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.55 2qqwA1 LYS 435 HD3 -0.09 0.02 -0.00 -0.04 1.68 1.57 2qqwA1 LYS 435 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.91 2qqwA1 LYS 435 HE3 0.06 0.08 -0.01 -0.04 2.99 3.07 2qqwA1 ALA 436 H -0.20 0.58 0.18 -0.55 8.40 8.41 2qqwA1 ALA 436 HA -0.04 0.04 0.41 -0.75 4.34 4.00 2qqwA1 ALA 436 HB3 -0.08 0.00 -0.13 -0.04 1.41 1.16 2qqwA1 ARG 437 H -0.06 0.13 0.07 -0.55 8.46 8.05 2qqwA1 ARG 437 HA -0.06 0.15 0.33 -0.75 4.34 4.01 2qqwA1 ARG 437 HB2 -0.06 -0.02 0.12 -0.04 1.90 1.90 2qqwA1 ARG 437 HB3 -0.05 -0.03 0.24 -0.04 1.80 1.91 2qqwA1 ARG 437 HG2 -0.08 0.07 -0.02 -0.04 1.67 1.60 2qqwA1 ARG 437 HG3 -0.08 -0.01 -0.05 -0.04 1.67 1.48 2qqwA1 ARG 437 HD2 -0.07 -0.07 0.04 -0.04 3.22 3.07 2qqwA1 ARG 437 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 2qqwA1 GLN 438 H -0.06 0.51 -0.40 -0.55 8.47 7.97 2qqwA1 GLN 438 HA -0.04 0.19 0.93 -0.75 4.36 4.69 2qqwA1 GLN 438 HB2 -0.03 -0.11 0.09 -0.04 2.15 2.05 2qqwA1 GLN 438 HB3 -0.04 0.05 -0.25 -0.04 2.02 1.74 2qqwA1 GLN 438 HG2 -0.06 0.03 -0.17 -0.04 2.40 2.16 2qqwA1 GLN 438 HG3 -0.05 -0.12 -0.20 -0.04 2.39 1.98 2qqwA1 GLN 438 HE21 -0.04 0.04 -0.05 -0.04 6.97 6.88 2qqwA1 GLN 438 HE22 -0.04 0.03 -0.08 -0.04 7.69 7.57 2qqwA1 ASN 439 H -0.03 0.09 0.15 -0.55 8.53 8.19 2qqwA1 ASN 439 HA -0.03 0.11 0.26 -0.75 4.76 4.35 2qqwA1 ASN 439 HB2 -0.02 -0.05 0.12 -0.04 2.88 2.89 2qqwA1 ASN 439 HB3 -0.02 0.01 0.05 -0.04 2.79 2.80 2qqwA1 ASN 439 HD21 -0.02 0.02 0.04 -0.04 7.03 7.03 2qqwA1 ASN 439 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.72 2qqwA1 SER 440 H -0.03 -0.05 -0.14 -0.55 8.46 7.70 2qqwA1 SER 440 HA -0.02 0.09 0.54 -0.75 4.49 4.34 2qqwA1 SER 440 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 2qqwA1 SER 440 HB3 -0.02 0.02 0.08 -0.04 3.93 3.97 2qqwA1 ASN 441 H -0.01 0.09 0.08 -0.55 8.53 8.15 2qqwA1 ASN 441 HA -0.11 0.31 0.81 -0.75 4.76 5.00 2qqwA1 ASN 441 HB2 0.05 0.02 0.15 -0.04 2.88 3.06 2qqwA1 ASN 441 HB3 0.02 0.01 0.09 -0.04 2.79 2.87 2qqwA1 ASN 441 HD21 0.16 -0.02 0.02 -0.04 7.03 7.15 2qqwA1 ASN 441 HD22 0.24 0.01 0.05 -0.04 7.74 8.00 2qqwA1 LYS 442 H -0.09 0.16 -0.64 -0.55 8.42 7.29 2qqwA1 LYS 442 HA 0.03 0.03 0.44 -0.75 4.32 4.06 2qqwA1 LYS 442 HB2 -0.02 -0.04 0.02 -0.04 1.87 1.79 2qqwA1 LYS 442 HB3 -0.06 -0.01 -0.01 -0.04 1.79 1.67 2qqwA1 LYS 442 HG2 -0.04 -0.03 -0.06 -0.04 1.46 1.29 2qqwA1 LYS 442 HG3 -0.02 0.11 -0.23 -0.04 1.46 1.28 2qqwA1 LYS 442 HD2 0.05 -0.09 0.13 -0.04 1.69 1.75 2qqwA1 LYS 442 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 2qqwA1 LYS 442 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 2qqwA1 LYS 442 HE3 0.01 0.28 0.11 -0.04 2.99 3.35 2qqwA1 TYR 443 H 0.16 0.12 0.24 -0.55 8.29 8.26 2qqwA1 TYR 443 HA 0.05 0.17 1.06 -0.75 4.56 5.09 2qqwA1 TYR 443 HB2 0.04 -0.08 0.15 -0.04 3.06 3.13 2qqwA1 TYR 443 HB3 0.03 0.04 0.13 -0.04 2.98 3.15 2qqwA1 TYR 443 HD2 0.06 0.10 -0.03 -0.04 7.15 7.25 2qqwA1 TYR 443 HE2 0.06 0.03 -0.05 -0.04 6.85 6.85 2qqwA1 VAL 444 H 0.26 0.63 0.24 -0.55 8.24 8.82 2qqwA1 VAL 444 HA 0.08 0.19 0.97 -0.75 4.13 4.62 2qqwA1 VAL 444 HB 0.30 -0.07 0.04 -0.04 2.12 2.35 2qqwA1 VAL 444 HG13 0.03 0.02 -0.16 -0.04 0.97 0.81 2qqwA1 VAL 444 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.64 2qqwA1 VAL 445 H 0.13 0.27 0.22 -0.55 8.24 8.31 2qqwA1 VAL 445 HA 0.11 0.24 1.16 -0.75 4.13 4.88 2qqwA1 VAL 445 HB 0.05 0.08 0.24 -0.04 2.12 2.46 2qqwA1 VAL 445 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.65 2qqwA1 VAL 445 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 2qqwA1 LEU 446 H 0.17 0.74 0.41 -0.55 8.37 9.15 2qqwA1 LEU 446 HA 0.18 0.21 1.01 -0.75 4.35 5.00 2qqwA1 LEU 446 HB2 0.44 -0.01 -0.05 -0.04 1.64 1.98 2qqwA1 LEU 446 HB3 0.21 -0.10 0.14 -0.04 1.64 1.85 2qqwA1 LEU 446 HG -0.01 0.02 -0.29 -0.04 1.64 1.32 2qqwA1 LEU 446 HD13 -0.17 0.05 -0.06 -0.04 0.93 0.71 2qqwA1 LEU 446 HD23 0.20 -0.01 -0.17 -0.04 0.89 0.86 2qqwA1 MET 447 H -0.02 0.73 0.35 -0.55 8.47 8.98 2qqwA1 MET 447 HA -0.16 0.37 1.04 -0.75 4.52 5.01 2qqwA1 MET 447 HB2 0.23 -0.06 -0.11 -0.04 2.15 2.17 2qqwA1 MET 447 HB3 -0.02 0.01 0.01 -0.04 2.03 2.00 2qqwA1 MET 447 HG2 -0.18 0.00 -0.41 -0.04 2.63 2.00 2qqwA1 MET 447 HG3 -0.37 0.06 -0.09 -0.04 2.56 2.12 2qqwA1 MET 447 HE3 -0.10 0.01 -0.34 -0.04 2.10 1.63 2qqwA1 CYS 448 H -0.50 0.59 0.28 -0.55 8.50 8.32 2qqwA1 CYS 448 HA -0.26 0.26 1.06 -0.75 4.58 4.89 2qqwA1 CYS 448 HB2 -1.37 -0.09 -0.05 -0.04 2.97 1.41 2qqwA1 CYS 448 HB3 -0.43 0.05 -0.07 -0.04 2.97 2.47 2qqwA1 SER 449 H -0.15 0.80 0.22 -0.55 8.46 8.78 2qqwA1 SER 449 HA -0.14 0.23 0.86 -0.75 4.49 4.69 2qqwA1 SER 449 HB2 -0.03 -0.02 -0.11 -0.04 3.95 3.74 2qqwA1 SER 449 HB3 0.07 -0.06 0.11 -0.04 3.93 4.02 2qqwA1 ASP 450 H -0.08 0.84 0.19 -0.55 8.40 8.80 2qqwA1 ASP 450 HA -0.12 0.13 0.97 -0.75 4.63 4.85 2qqwA1 ASP 450 HB2 0.02 0.08 -0.01 -0.04 2.71 2.75 2qqwA1 ASP 450 HB3 0.10 -0.06 0.19 -0.04 2.70 2.88 2qqwA1 GLN 451 H -0.16 0.32 0.08 -0.55 8.47 8.17 2qqwA1 GLN 451 HA -0.09 0.16 0.93 -0.75 4.36 4.60 2qqwA1 GLN 451 HB2 -0.10 0.01 0.12 -0.04 2.15 2.14 2qqwA1 GLN 451 HB3 -0.08 -0.02 -0.10 -0.04 2.02 1.78 2qqwA1 GLN 451 HG2 -0.24 0.20 -0.22 -0.04 2.40 2.10 2qqwA1 GLN 451 HG3 -0.15 0.05 -0.08 -0.04 2.39 2.17 2qqwA1 GLN 451 HE21 -0.28 -0.08 0.09 -0.04 6.97 6.66 2qqwA1 GLN 451 HE22 -0.79 0.57 0.31 -0.04 7.69 7.74 2qqwA1 SER 452 H -0.10 0.05 -0.04 -0.55 8.46 7.83 2qqwA1 SER 452 HA -0.10 0.19 0.61 -0.75 4.49 4.45 2qqwA1 SER 452 HB2 -0.07 0.04 0.09 -0.04 3.95 3.96 2qqwA1 SER 452 HB3 -0.08 0.04 0.14 -0.04 3.93 3.99 2qqwA1 ARG 453 H -0.20 0.09 -0.17 -0.55 8.46 7.63 2qqwA1 ARG 453 HA -0.19 0.27 0.83 -0.75 4.34 4.49 2qqwA1 ARG 453 HB2 -0.79 0.02 0.04 -0.04 1.90 1.13 2qqwA1 ARG 453 HB3 -0.48 0.10 0.14 -0.04 1.80 1.52 2qqwA1 ARG 453 HG2 -0.15 0.11 -0.25 -0.04 1.67 1.34 2qqwA1 ARG 453 HG3 -0.16 -0.11 -0.13 -0.04 1.67 1.24 2qqwA1 ARG 453 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.05 2qqwA1 ARG 453 HD3 -0.08 -0.01 -0.04 -0.04 3.22 3.05 2qqwA1 SER 454 H -0.14 0.28 -0.52 -0.55 8.46 7.54 2qqwA1 SER 454 HA -0.11 0.08 0.07 -0.75 4.49 3.77 2qqwA1 SER 454 HB2 -0.06 -0.04 -0.08 -0.04 3.95 3.74 2qqwA1 SER 454 HB3 -0.08 -0.07 0.04 -0.04 3.93 3.77 2qqwA1 SER 455 H -0.07 0.33 -0.29 -0.55 8.46 7.88 2qqwA1 SER 455 HA 0.01 -0.09 0.65 -0.75 4.49 4.31 2qqwA1 SER 455 HB2 0.02 -0.03 -0.50 -0.04 3.95 3.40 2qqwA1 SER 455 HB3 -0.00 0.11 -0.10 -0.04 3.93 3.89 2qqwA1 LEU 456 H 0.02 -0.07 0.13 -0.55 8.37 7.90 2qqwA1 LEU 456 HA -0.02 0.20 0.44 -0.75 4.35 4.21 2qqwA1 LEU 456 HB2 0.02 -0.10 0.11 -0.04 1.64 1.63 2qqwA1 LEU 456 HB3 0.00 0.04 0.03 -0.04 1.64 1.68 2qqwA1 LEU 456 HG 0.00 -0.04 -0.07 -0.04 1.64 1.48 2qqwA1 LEU 456 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2qqwA1 LEU 456 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 2qqwA1 LYS 457 H 0.02 0.01 -0.18 -0.55 8.42 7.71 2qqwA1 LYS 457 HA -0.00 0.05 0.64 -0.75 4.32 4.26 2qqwA1 LYS 457 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 2qqwA1 LYS 457 HB3 0.00 0.07 0.08 -0.04 1.79 1.90 2qqwA1 LYS 457 HG2 -0.03 -0.17 -0.21 -0.04 1.46 1.01 2qqwA1 LYS 457 HG3 -0.01 0.02 0.04 -0.04 1.46 1.46 2qqwA1 LYS 457 HD2 -0.00 0.08 -0.01 -0.04 1.69 1.71 2qqwA1 LYS 457 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.51 2qqwA1 LYS 457 HE2 -0.03 -0.05 0.00 -0.04 2.99 2.87 2qqwA1 LYS 457 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 2qqwA1 GLU 458 H -0.02 0.11 0.21 -0.55 8.60 8.35 2qqwA1 GLU 458 HA -0.03 0.21 0.34 -0.75 4.29 4.06 2qqwA1 GLU 458 HB2 -0.02 -0.07 0.07 -0.04 2.09 2.03 2qqwA1 GLU 458 HB3 -0.03 0.04 0.09 -0.04 1.99 2.06 2qqwA1 GLU 458 HG2 -0.02 0.12 0.05 -0.04 2.34 2.45 2qqwA1 GLU 458 HG3 -0.02 -0.05 0.15 -0.04 2.34 2.38 2qqwA1 ASP 459 H -0.03 -0.04 -0.11 -0.55 8.40 7.67 2qqwA1 ASP 459 HA -0.04 0.05 0.38 -0.75 4.63 4.27 2qqwA1 ASP 459 HB2 -0.05 -0.04 0.02 -0.04 2.71 2.59 2qqwA1 ASP 459 HB3 -0.07 -0.07 -0.09 -0.04 2.70 2.43 2qqwA1 ASN 460 H -0.04 0.13 -0.40 -0.55 8.53 7.67 2qqwA1 ASN 460 HA -0.07 0.02 0.54 -0.75 4.76 4.49 2qqwA1 ASN 460 HB2 -0.00 0.09 -0.10 -0.04 2.88 2.83 2qqwA1 ASN 460 HB3 0.06 0.08 -0.11 -0.04 2.79 2.78 2qqwA1 ASN 460 HD21 -0.02 -0.05 -0.00 -0.04 7.03 6.92 2qqwA1 ASN 460 HD22 -0.01 0.35 -0.00 -0.04 7.74 8.05 2qqwA1 ASP 461 H -0.01 0.90 0.32 -0.55 8.40 9.07 2qqwA1 ASP 461 HA -0.03 0.01 0.72 -0.75 4.63 4.58 2qqwA1 ASP 461 HB2 -0.01 0.06 0.23 -0.04 2.71 2.95 2qqwA1 ASP 461 HB3 0.01 -0.03 0.36 -0.04 2.70 3.00 2qqwA1 LYS 462 H -0.05 0.20 0.17 -0.55 8.42 8.18 2qqwA1 LYS 462 HA -0.09 0.21 0.55 -0.75 4.32 4.24 2qqwA1 LYS 462 HB2 -0.07 -0.03 0.12 -0.04 1.87 1.85 2qqwA1 LYS 462 HB3 -0.09 -0.10 0.14 -0.04 1.79 1.70 2qqwA1 LYS 462 HG2 -0.06 0.01 -0.04 -0.04 1.46 1.33 2qqwA1 LYS 462 HG3 -0.04 0.16 -0.16 -0.04 1.46 1.37 2qqwA1 LYS 462 HD2 -0.05 -0.05 0.09 -0.04 1.69 1.64 2qqwA1 LYS 462 HD3 -0.07 0.16 0.19 -0.04 1.68 1.92 2qqwA1 LYS 462 HE2 -0.04 -0.15 -0.03 -0.04 2.99 2.72 2qqwA1 LYS 462 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2qqwA1 THR 463 H -0.10 0.05 -0.35 -0.55 8.28 7.33 2qqwA1 THR 463 HA -0.15 -0.03 0.42 -0.75 4.39 3.88 2qqwA1 THR 463 HB -0.12 0.02 0.02 -0.04 4.32 4.20 2qqwA1 THR 463 HG23 -0.07 0.03 -0.08 -0.04 1.22 1.06 2qqwA1 THR 464 H -0.21 0.08 0.22 -0.55 8.28 7.83 2qqwA1 THR 464 HA -0.42 0.14 0.89 -0.75 4.39 4.25 2qqwA1 THR 464 HB -0.15 -0.02 0.08 -0.04 4.32 4.20 2qqwA1 THR 464 HG23 -0.14 0.06 -0.26 -0.04 1.22 0.83 2qqwA1 TYR 465 H -0.26 0.53 0.36 -0.55 8.29 8.37 2qqwA1 TYR 465 HA -0.08 0.18 0.98 -0.75 4.56 4.89 2qqwA1 TYR 465 HB2 -0.09 -0.14 0.03 -0.04 3.06 2.82 2qqwA1 TYR 465 HB3 -0.06 0.40 0.15 -0.04 2.98 3.43 2qqwA1 TYR 465 HD2 -0.06 0.00 -0.04 -0.04 7.15 7.00 2qqwA1 TYR 465 HE2 -0.04 -0.07 0.02 -0.04 6.85 6.72 2qqwA1 GLY 466 H 0.03 0.33 0.26 -0.55 8.43 8.50 2qqwA1 GLY 466 HA2 -0.16 0.27 0.91 -0.51 4.01 4.52 2qqwA1 GLY 466 HA3 -0.17 0.01 0.02 -0.51 4.01 3.36 2qqwA1 ALA 467 H -0.25 0.73 0.34 -0.55 8.40 8.67 2qqwA1 ALA 467 HA -0.64 0.07 0.70 -0.75 4.34 3.71 2qqwA1 ALA 467 HB3 -0.44 0.04 -0.03 -0.04 1.41 0.94 2qqwA1 PHE 468 H -0.34 0.15 0.20 -0.55 8.34 7.80 2qqwA1 PHE 468 HA -0.01 0.27 1.00 -0.75 4.62 5.12 2qqwA1 PHE 468 HB2 -0.08 0.00 0.12 -0.04 3.15 3.15 2qqwA1 PHE 468 HB3 -0.01 0.02 0.04 -0.04 3.06 3.07 2qqwA1 PHE 468 HD2 0.01 0.09 0.01 -0.04 7.28 7.34 2qqwA1 PHE 468 HE2 0.04 0.12 -0.09 -0.04 7.38 7.42 2qqwA1 PHE 468 HZ 0.02 0.03 -0.26 -0.04 7.32 7.07 2qqwA1 VAL 469 H 0.21 0.52 0.27 -0.55 8.24 8.69 2qqwA1 VAL 469 HA 0.09 0.23 0.82 -0.75 4.13 4.52 2qqwA1 VAL 469 HB 0.08 -0.06 0.01 -0.04 2.12 2.11 2qqwA1 VAL 469 HG13 0.12 -0.01 -0.28 -0.04 0.97 0.76 2qqwA1 VAL 469 HG23 0.21 0.04 -0.32 -0.04 0.95 0.84 2qqwA1 ASP 470 H 0.08 0.26 0.01 -0.55 8.40 8.20 2qqwA1 ASP 470 HA 0.05 0.15 0.73 -0.75 4.63 4.81 2qqwA1 ASP 470 HB2 0.05 0.04 0.07 -0.04 2.71 2.83 2qqwA1 ASP 470 HB3 0.06 0.01 0.21 -0.04 2.70 2.94 2qqwA1 ILE 471 H 0.05 0.49 -0.09 -0.55 8.25 8.14 2qqwA1 ILE 471 HA 0.04 0.16 0.59 -0.75 4.18 4.21 2qqwA1 ILE 471 HB 0.02 0.03 -0.01 -0.04 1.89 1.88 2qqwA1 ILE 471 HG12 0.01 -0.04 -0.22 -0.04 1.49 1.20 2qqwA1 ILE 471 HG13 -0.04 0.02 -0.26 -0.04 1.21 0.89 2qqwA1 ILE 471 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.79 2qqwA1 ILE 471 HD13 -0.08 -0.00 -0.06 -0.04 0.88 0.70 2qqwA1 ASN 472 H 0.04 0.17 0.10 -0.55 8.53 8.29 2qqwA1 ASN 472 HA 0.09 0.20 0.75 -0.75 4.76 5.05 2qqwA1 ASN 472 HB2 0.07 0.04 0.09 -0.04 2.88 3.04 2qqwA1 ASN 472 HB3 0.06 -0.02 0.20 -0.04 2.79 2.99 2qqwA1 ASN 472 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 2qqwA1 ASN 472 HD22 0.04 0.03 0.02 -0.04 7.74 7.79 2qqwA1 PRO 473 HA -0.06 0.23 0.29 -0.51 4.44 4.38 2qqwA1 PRO 473 HB2 -0.22 -0.01 0.02 -0.04 2.28 2.03 2qqwA1 PRO 473 HB3 -0.11 0.01 0.02 -0.04 2.02 1.90 2qqwA1 PRO 473 HG2 -0.48 0.02 -0.01 -0.04 2.03 1.52 2qqwA1 PRO 473 HG3 -0.09 0.04 0.01 -0.04 2.03 1.95 2qqwA1 PRO 473 HD2 0.08 0.04 0.22 -0.04 3.68 3.98 2qqwA1 PRO 473 HD3 0.05 0.35 0.27 -0.04 3.65 4.28 2qqwA1 HIS 474 H 0.08 -0.02 -0.44 -0.55 8.41 7.49 2qqwA1 HIS 474 HA -0.08 0.05 0.59 -0.75 4.63 4.43 2qqwA1 HIS 474 HB2 -0.02 -0.07 0.04 -0.04 3.26 3.18 2qqwA1 HIS 474 HB3 -0.02 0.02 -0.04 -0.04 3.20 3.13 2qqwA1 HIS 474 HD2 -0.02 0.02 0.02 -0.04 6.97 6.95 2qqwA1 HIS 474 HE1 0.18 0.08 0.01 -0.04 7.75 7.97 2qqwA1 GLN 475 H 0.07 0.12 -0.08 -0.55 8.47 8.04 2qqwA1 GLN 475 HA 0.03 0.06 0.55 -0.75 4.36 4.25 2qqwA1 GLN 475 HB2 0.04 0.04 0.17 -0.04 2.15 2.36 2qqwA1 GLN 475 HB3 0.02 0.11 -0.00 -0.04 2.02 2.11 2qqwA1 GLN 475 HG2 0.02 -0.05 0.06 -0.04 2.40 2.39 2qqwA1 GLN 475 HG3 0.02 0.03 0.09 -0.04 2.39 2.49 2qqwA1 GLN 475 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 2qqwA1 GLN 475 HE22 0.03 -0.02 0.03 -0.04 7.69 7.70 2qqwA1 PRO 476 HA 0.02 0.09 0.69 -0.51 4.44 4.74 2qqwA1 PRO 476 HB2 0.03 -0.05 -0.06 -0.04 2.28 2.16 2qqwA1 PRO 476 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 2qqwA1 PRO 476 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 2qqwA1 PRO 476 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2qqwA1 PRO 476 HD2 0.02 0.05 0.18 -0.04 3.68 3.89 2qqwA1 PRO 476 HD3 0.02 0.09 0.22 -0.04 3.65 3.94 2qqwA1 LEU 477 H 0.10 0.37 0.20 -0.55 8.37 8.49 2qqwA1 LEU 477 HA -0.01 0.04 0.56 -0.75 4.35 4.19 2qqwA1 LEU 477 HB2 0.22 -0.06 0.09 -0.04 1.64 1.85 2qqwA1 LEU 477 HB3 -0.24 0.01 -0.09 -0.04 1.64 1.27 2qqwA1 LEU 477 HG -0.25 -0.00 -0.11 -0.04 1.64 1.24 2qqwA1 LEU 477 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2qqwA1 LEU 477 HD23 -0.47 -0.01 -0.09 -0.04 0.89 0.29 2qqwA1 SER 478 H 0.11 0.08 0.24 -0.55 8.46 8.35 2qqwA1 SER 478 HA 0.20 0.34 0.82 -0.75 4.49 5.09 2qqwA1 SER 478 HB2 0.11 0.11 0.03 -0.04 3.95 4.16 2qqwA1 SER 478 HB3 0.14 -0.13 0.18 -0.04 3.93 4.08 2qqwA1 LEU 479 H 0.26 0.62 0.41 -0.55 8.37 9.11 2qqwA1 LEU 479 HA 0.35 0.26 0.98 -0.75 4.35 5.18 2qqwA1 LEU 479 HB2 0.49 -0.01 -0.10 -0.04 1.64 1.98 2qqwA1 LEU 479 HB3 0.40 -0.06 0.11 -0.04 1.64 2.04 2qqwA1 LEU 479 HG 0.16 -0.00 -0.25 -0.04 1.64 1.50 2qqwA1 LEU 479 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2qqwA1 LEU 479 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2qqwA1 ARG 480 H 0.32 0.77 0.43 -0.55 8.46 9.42 2qqwA1 ARG 480 HA 0.20 0.36 1.18 -0.75 4.34 5.33 2qqwA1 ARG 480 HB2 0.32 -0.05 0.04 -0.04 1.90 2.17 2qqwA1 ARG 480 HB3 0.21 -0.05 0.14 -0.04 1.80 2.06 2qqwA1 ARG 480 HG2 0.05 -0.01 -0.15 -0.04 1.67 1.52 2qqwA1 ARG 480 HG3 0.11 0.07 0.01 -0.04 1.67 1.82 2qqwA1 ARG 480 HD2 -0.19 -0.02 -0.06 -0.04 3.22 2.90 2qqwA1 ARG 480 HD3 -1.04 -0.02 -0.07 -0.04 3.22 2.05 2qqwA1 ALA 481 H 0.15 0.65 0.36 -0.55 8.40 9.01 2qqwA1 ALA 481 HA 0.15 0.31 0.84 -0.75 4.34 4.89 2qqwA1 ALA 481 HB3 0.10 -0.01 -0.08 -0.04 1.41 1.38 2qqwA1 LEU 482 H 0.18 0.54 0.29 -0.55 8.37 8.84 2qqwA1 LEU 482 HA 0.19 0.22 1.05 -0.75 4.35 5.06 2qqwA1 LEU 482 HB2 0.24 -0.07 0.23 -0.04 1.64 2.00 2qqwA1 LEU 482 HB3 0.37 0.06 -0.02 -0.04 1.64 2.01 2qqwA1 LEU 482 HG 0.06 -0.05 -0.04 -0.04 1.64 1.57 2qqwA1 LEU 482 HD13 0.08 -0.00 -0.02 -0.04 0.93 0.95 2qqwA1 LEU 482 HD23 0.15 0.02 -0.03 -0.04 0.89 0.99 2qqwA1 ILE 483 H 0.22 0.89 0.32 -0.55 8.25 9.13 2qqwA1 ILE 483 HA 0.05 0.13 0.83 -0.75 4.18 4.44 2qqwA1 ILE 483 HB 0.08 -0.11 0.07 -0.04 1.89 1.89 2qqwA1 ILE 483 HG12 0.07 -0.03 -0.23 -0.04 1.49 1.26 2qqwA1 ILE 483 HG13 0.10 0.06 -0.31 -0.04 1.21 1.03 2qqwA1 ILE 483 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 2qqwA1 ILE 483 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.80 2qqwA1 ASP 484 H -0.04 0.51 0.19 -0.55 8.40 8.50 2qqwA1 ASP 484 HA -0.04 0.25 1.01 -0.75 4.63 5.10 2qqwA1 ASP 484 HB2 -0.36 0.03 -0.30 -0.04 2.71 2.03 2qqwA1 ASP 484 HB3 -0.31 0.00 0.17 -0.04 2.70 2.51 2qqwA1 HIS 485 H -0.26 0.65 0.24 -0.55 8.41 8.49 2qqwA1 HIS 485 HA 0.06 -0.06 0.54 -0.75 4.63 4.41 2qqwA1 HIS 485 HB2 0.03 0.09 -0.15 -0.04 3.26 3.19 2qqwA1 HIS 485 HB3 0.10 0.25 0.10 -0.04 3.20 3.60 2qqwA1 HIS 485 HD2 0.02 -0.28 -0.06 -0.04 6.97 6.61 2qqwA1 HIS 485 HE1 0.03 -0.15 -0.00 -0.04 7.75 7.58 2qqwA1 SER 486 H 0.07 0.48 0.37 -0.55 8.46 8.83 2qqwA1 SER 486 HA -0.12 0.31 1.04 -0.75 4.49 4.97 2qqwA1 SER 486 HB2 -0.67 -0.07 0.23 -0.04 3.95 3.40 2qqwA1 SER 486 HB3 0.20 -0.07 0.08 -0.04 3.93 4.10 2qqwA1 VAL 487 H -0.11 0.21 -0.11 -0.55 8.24 7.68 2qqwA1 VAL 487 HA -0.16 0.30 0.96 -0.75 4.13 4.48 2qqwA1 VAL 487 HB -0.21 0.07 -0.06 -0.04 2.12 1.87 2qqwA1 VAL 487 HG13 -0.59 0.02 0.03 -0.04 0.97 0.39 2qqwA1 VAL 487 HG23 -0.21 0.00 -0.13 -0.04 0.95 0.57 2qqwA1 VAL 488 H -0.08 0.57 0.28 -0.55 8.24 8.46 2qqwA1 VAL 488 HA -0.01 0.31 0.96 -0.75 4.13 4.64 2qqwA1 VAL 488 HB -0.03 -0.06 0.02 -0.04 2.12 2.02 2qqwA1 VAL 488 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 2qqwA1 VAL 488 HG23 -0.02 -0.01 -0.24 -0.04 0.95 0.64 2qqwA1 GLU 489 H 0.05 0.60 0.24 -0.55 8.60 8.94 2qqwA1 GLU 489 HA -0.13 0.20 1.02 -0.75 4.29 4.62 2qqwA1 GLU 489 HB2 0.18 -0.03 0.20 -0.04 2.09 2.40 2qqwA1 GLU 489 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 2qqwA1 GLU 489 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 2qqwA1 GLU 489 HG3 0.07 0.01 -0.20 -0.04 2.34 2.17 2qqwA1 SER 490 H -0.25 0.84 0.27 -0.55 8.46 8.77 2qqwA1 SER 490 HA -0.01 0.29 1.01 -0.75 4.49 5.03 2qqwA1 SER 490 HB2 -0.13 -0.05 0.08 -0.04 3.95 3.80 2qqwA1 SER 490 HB3 -0.06 0.01 -0.01 -0.04 3.93 3.84 2qqwA1 PHE 491 H 0.24 0.79 0.37 -0.55 8.34 9.19 2qqwA1 PHE 491 HA 0.10 0.37 1.05 -0.75 4.62 5.39 2qqwA1 PHE 491 HB2 0.13 -0.10 0.15 -0.04 3.15 3.28 2qqwA1 PHE 491 HB3 0.29 -0.04 0.02 -0.04 3.06 3.29 2qqwA1 PHE 491 HD2 -0.01 0.07 -0.16 -0.04 7.28 7.14 2qqwA1 PHE 491 HE2 -0.10 0.01 -0.19 -0.04 7.38 7.05 2qqwA1 PHE 491 HZ -0.12 0.01 -0.16 -0.04 7.32 7.02 2qqwA1 GLY 492 H 0.20 0.69 0.26 -0.55 8.43 9.02 2qqwA1 GLY 492 HA2 0.41 0.30 1.04 -0.51 4.01 5.25 2qqwA1 GLY 492 HA3 0.36 0.04 0.33 -0.51 4.01 4.24 2qqwA1 GLY 493 H 0.30 0.50 0.27 -0.55 8.43 8.95 2qqwA1 GLY 493 HA2 0.12 0.02 0.34 -0.51 4.01 3.98 2qqwA1 GLY 493 HA3 0.13 0.03 0.30 -0.51 4.01 3.96 2qqwA1 LYS 494 H 0.23 0.12 -0.24 -0.55 8.42 7.97 2qqwA1 LYS 494 HA 0.07 0.03 0.17 -0.75 4.32 3.83 2qqwA1 LYS 494 HB2 -0.07 0.11 0.01 -0.04 1.87 1.88 2qqwA1 LYS 494 HB3 -0.43 0.04 0.13 -0.04 1.79 1.48 2qqwA1 LYS 494 HG2 0.02 -0.10 -0.13 -0.04 1.46 1.21 2qqwA1 LYS 494 HG3 -0.08 0.02 -0.05 -0.04 1.46 1.30 2qqwA1 LYS 494 HD2 0.09 -0.04 -0.05 -0.04 1.69 1.65 2qqwA1 LYS 494 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 2qqwA1 LYS 494 HE2 -0.86 0.03 -0.05 -0.04 2.99 2.07 2qqwA1 LYS 494 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 2qqwA1 GLY 495 H 0.44 0.11 -0.41 -0.55 8.43 8.01 2qqwA1 GLY 495 HA2 0.56 -0.02 0.25 -0.51 4.01 4.30 2qqwA1 GLY 495 HA3 0.31 0.30 0.59 -0.51 4.01 4.70 2qqwA1 ARG 496 H 0.15 0.24 -0.27 -0.55 8.46 8.04 2qqwA1 ARG 496 HA 0.05 0.14 0.60 -0.75 4.34 4.38 2qqwA1 ARG 496 HB2 0.10 -0.02 0.08 -0.04 1.90 2.02 2qqwA1 ARG 496 HB3 0.08 -0.14 0.03 -0.04 1.80 1.73 2qqwA1 ARG 496 HG2 0.04 -0.05 0.03 -0.04 1.67 1.64 2qqwA1 ARG 496 HG3 0.04 0.11 -0.03 -0.04 1.67 1.74 2qqwA1 ARG 496 HD2 0.06 -0.02 0.02 -0.04 3.22 3.24 2qqwA1 ARG 496 HD3 0.06 0.07 0.04 -0.04 3.22 3.35 2qqwA1 ALA 497 H 0.18 0.36 -0.04 -0.55 8.40 8.35 2qqwA1 ALA 497 HA 0.13 0.23 0.66 -0.75 4.34 4.61 2qqwA1 ALA 497 HB3 0.06 -0.00 -0.08 -0.04 1.41 1.34 2qqwA1 CYS 498 H 0.11 0.32 0.14 -0.55 8.50 8.51 2qqwA1 CYS 498 HA -0.26 0.36 1.06 -0.75 4.58 4.99 2qqwA1 CYS 498 HB2 -0.14 0.12 0.13 -0.04 2.97 3.04 2qqwA1 CYS 498 HB3 -0.37 -0.04 -0.06 -0.04 2.97 2.46 2qqwA1 ILE 499 H -0.31 0.77 0.25 -0.55 8.25 8.41 2qqwA1 ILE 499 HA -0.16 -0.05 0.62 -0.75 4.18 3.83 2qqwA1 ILE 499 HB -0.10 -0.02 -0.07 -0.04 1.89 1.67 2qqwA1 ILE 499 HG12 0.00 0.02 -0.28 -0.04 1.49 1.19 2qqwA1 ILE 499 HG13 -0.04 -0.04 -0.82 -0.04 1.21 0.27 2qqwA1 ILE 499 HG23 -0.02 0.00 -0.33 -0.04 0.93 0.54 2qqwA1 ILE 499 HD13 -0.08 -0.00 -0.43 -0.04 0.88 0.33 2qqwA1 THR 500 H -0.19 0.07 0.01 -0.55 8.28 7.62 2qqwA1 THR 500 HA -0.11 0.35 1.10 -0.75 4.39 4.97 2qqwA1 THR 500 HB -0.05 0.14 -0.03 -0.04 4.32 4.34 2qqwA1 THR 500 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 2qqwA1 SER 501 H -0.05 0.60 0.38 -0.55 8.46 8.85 2qqwA1 SER 501 HA 0.14 0.11 0.81 -0.75 4.49 4.79 2qqwA1 SER 501 HB2 0.11 0.06 -0.02 -0.04 3.95 4.06 2qqwA1 SER 501 HB3 0.20 -0.01 -0.20 -0.04 3.93 3.88 2qqwA1 ARG 502 H 0.03 0.24 0.13 -0.55 8.46 8.30 2qqwA1 ARG 502 HA -0.19 0.35 1.12 -0.75 4.34 4.86 2qqwA1 ARG 502 HB2 -0.01 -0.08 0.19 -0.04 1.90 1.97 2qqwA1 ARG 502 HB3 -0.16 -0.02 0.10 -0.04 1.80 1.68 2qqwA1 ARG 502 HG2 -0.07 -0.14 -0.27 -0.04 1.67 1.15 2qqwA1 ARG 502 HG3 -0.04 0.32 -0.04 -0.04 1.67 1.87 2qqwA1 ARG 502 HD2 -0.12 0.04 0.04 -0.04 3.22 3.14 2qqwA1 ARG 502 HD3 -0.08 -0.01 -0.12 -0.04 3.22 2.97 2qqwA1 VAL 503 H -0.32 0.31 0.01 -0.55 8.24 7.69 2qqwA1 VAL 503 HA -0.20 0.18 0.89 -0.75 4.13 4.25 2qqwA1 VAL 503 HB -0.09 -0.02 -0.09 -0.04 2.12 1.88 2qqwA1 VAL 503 HG13 -0.08 -0.00 -0.28 -0.04 0.97 0.57 2qqwA1 VAL 503 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.66 2qqwA1 TYR 504 H -0.03 0.11 -0.09 -0.55 8.29 7.72 2qqwA1 TYR 504 HA -0.30 0.31 0.87 -0.75 4.56 4.69 2qqwA1 TYR 504 HB2 -0.32 -0.09 0.09 -0.04 3.06 2.69 2qqwA1 TYR 504 HB3 -1.15 0.03 0.02 -0.04 2.98 1.83 2qqwA1 TYR 504 HD2 -0.69 0.03 -0.13 -0.04 7.15 6.33 2qqwA1 TYR 504 HE2 -0.12 -0.02 -0.07 -0.04 6.85 6.60 2qqwA1 PRO 505 HA 0.09 -0.12 0.50 -0.51 4.44 4.40 2qqwA1 PRO 505 HB2 0.14 0.05 -0.18 -0.04 2.28 2.25 2qqwA1 PRO 505 HB3 0.09 -0.06 0.12 -0.04 2.02 2.12 2qqwA1 PRO 505 HG2 0.10 0.17 0.08 -0.04 2.03 2.34 2qqwA1 PRO 505 HG3 0.05 0.11 0.04 -0.04 2.03 2.19 2qqwA1 PRO 505 HD2 0.30 0.19 0.10 -0.04 3.68 4.23 2qqwA1 PRO 505 HD3 0.02 0.18 -0.32 -0.04 3.65 3.49 2qqwA1 LYS 506 H 0.09 -0.11 0.25 -0.55 8.42 8.09 2qqwA1 LYS 506 HA 0.15 0.25 0.72 -0.75 4.32 4.69 2qqwA1 LYS 506 HB2 0.06 -0.21 0.19 -0.04 1.87 1.87 2qqwA1 LYS 506 HB3 0.06 0.06 -0.03 -0.04 1.79 1.83 2qqwA1 LYS 506 HG2 0.10 0.06 0.01 -0.04 1.46 1.59 2qqwA1 LYS 506 HG3 0.05 -0.04 0.00 -0.04 1.46 1.43 2qqwA1 LYS 506 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 2qqwA1 LYS 506 HD3 0.09 0.09 0.07 -0.04 1.68 1.89 2qqwA1 LYS 506 HE2 0.06 0.04 -0.00 -0.04 2.99 3.05 2qqwA1 LYS 506 HE3 0.09 0.01 -0.02 -0.04 2.99 3.04 2qqwA1 LEU 507 H 0.07 -0.09 0.03 -0.55 8.37 7.85 2qqwA1 LEU 507 HA 0.06 0.24 0.77 -0.75 4.35 4.67 2qqwA1 LEU 507 HB2 0.06 -0.09 0.11 -0.04 1.64 1.68 2qqwA1 LEU 507 HB3 0.08 0.00 -0.05 -0.04 1.64 1.63 2qqwA1 LEU 507 HG 0.05 0.06 -0.04 -0.04 1.64 1.66 2qqwA1 LEU 507 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 2qqwA1 LEU 507 HD23 0.06 0.00 0.02 -0.04 0.89 0.93 2qqwA1 ALA 508 H 0.09 -0.01 -0.09 -0.55 8.40 7.84 2qqwA1 ALA 508 HA 0.10 0.19 0.13 -0.75 4.34 4.01 2qqwA1 ALA 508 HB3 0.11 -0.03 -0.34 -0.04 1.41 1.10 2qqwA1 ILE 509 H 0.07 0.41 0.07 -0.55 8.25 8.24 2qqwA1 ILE 509 HA 0.10 0.24 0.85 -0.75 4.18 4.61 2qqwA1 ILE 509 HB 0.04 0.04 -0.11 -0.04 1.89 1.81 2qqwA1 ILE 509 HG12 0.10 0.12 -0.20 -0.04 1.49 1.46 2qqwA1 ILE 509 HG13 0.10 -0.19 -0.97 -0.04 1.21 0.10 2qqwA1 ILE 509 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.74 2qqwA1 ILE 509 HD13 -0.04 0.06 -0.12 -0.04 0.88 0.75 2qqwA1 GLY 510 H 0.14 0.27 0.11 -0.55 8.43 8.41 2qqwA1 GLY 510 HA2 0.15 0.08 0.34 -0.51 4.01 4.07 2qqwA1 GLY 510 HA3 0.08 0.02 0.39 -0.51 4.01 3.99 2qqwA1 LYS 511 H 0.03 0.16 0.24 -0.55 8.42 8.30 2qqwA1 LYS 511 HA -0.01 0.05 0.51 -0.75 4.32 4.11 2qqwA1 LYS 511 HB2 0.00 0.01 0.14 -0.04 1.87 1.99 2qqwA1 LYS 511 HB3 0.01 -0.01 0.15 -0.04 1.79 1.90 2qqwA1 LYS 511 HG2 0.02 -0.01 0.15 -0.04 1.46 1.58 2qqwA1 LYS 511 HG3 0.02 0.02 -0.06 -0.04 1.46 1.40 2qqwA1 LYS 511 HD2 0.02 -0.00 0.06 -0.04 1.69 1.72 2qqwA1 LYS 511 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 2qqwA1 LYS 511 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2qqwA1 LYS 511 HE3 0.01 0.00 0.02 -0.04 2.99 2.99 2qqwA1 SER 512 H 0.02 0.64 -0.14 -0.55 8.46 8.44 2qqwA1 SER 512 HA 0.02 0.14 0.69 -0.75 4.49 4.59 2qqwA1 SER 512 HB2 0.05 0.16 0.20 -0.04 3.95 4.32 2qqwA1 SER 512 HB3 0.09 -0.10 0.20 -0.04 3.93 4.08 2qqwA1 SER 513 H -0.05 0.29 -0.56 -0.55 8.46 7.59 2qqwA1 SER 513 HA 0.09 0.21 0.66 -0.75 4.49 4.70 2qqwA1 SER 513 HB2 0.04 -0.02 -0.19 -0.04 3.95 3.74 2qqwA1 SER 513 HB3 0.04 -0.03 -0.53 -0.04 3.93 3.36 2qqwA1 HIS 514 H 0.20 0.60 0.23 -0.55 8.41 8.89 2qqwA1 HIS 514 HA -0.07 0.21 0.89 -0.75 4.63 4.91 2qqwA1 HIS 514 HB2 0.18 0.03 -0.21 -0.04 3.26 3.21 2qqwA1 HIS 514 HB3 -0.34 -0.03 -0.00 -0.04 3.20 2.78 2qqwA1 HIS 514 HD2 0.09 0.07 -0.26 -0.04 6.97 6.82 2qqwA1 HIS 514 HE1 0.08 -0.04 -0.04 -0.04 7.75 7.71 2qqwA1 LEU 515 H -0.27 0.30 0.16 -0.55 8.37 8.02 2qqwA1 LEU 515 HA 0.04 0.23 0.94 -0.75 4.35 4.80 2qqwA1 LEU 515 HB2 -0.04 -0.00 -0.13 -0.04 1.64 1.43 2qqwA1 LEU 515 HB3 -0.14 0.04 0.13 -0.04 1.64 1.63 2qqwA1 LEU 515 HG -0.03 -0.01 -0.22 -0.04 1.64 1.34 2qqwA1 LEU 515 HD13 0.05 0.04 0.00 -0.04 0.93 0.99 2qqwA1 LEU 515 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 2qqwA1 PHE 516 H 0.22 0.81 0.32 -0.55 8.34 9.14 2qqwA1 PHE 516 HA -0.01 0.23 0.99 -0.75 4.62 5.07 2qqwA1 PHE 516 HB2 -0.00 -0.08 -0.01 -0.04 3.15 3.02 2qqwA1 PHE 516 HB3 0.03 0.02 -0.11 -0.04 3.06 2.96 2qqwA1 PHE 516 HD2 -0.02 -0.03 -0.35 -0.04 7.28 6.85 2qqwA1 PHE 516 HE2 -0.04 0.01 -0.20 -0.04 7.38 7.11 2qqwA1 PHE 516 HZ -0.14 0.10 -0.08 -0.04 7.32 7.15 2qqwA1 ALA 517 H 0.17 0.55 0.26 -0.55 8.40 8.84 2qqwA1 ALA 517 HA 0.25 0.30 0.84 -0.75 4.34 4.97 2qqwA1 ALA 517 HB3 0.12 0.00 0.09 -0.04 1.41 1.59 2qqwA1 PHE 518 H 0.02 0.46 0.15 -0.55 8.34 8.41 2qqwA1 PHE 518 HA -0.05 0.27 0.95 -0.75 4.62 5.04 2qqwA1 PHE 518 HB2 -0.52 0.13 0.02 -0.04 3.15 2.74 2qqwA1 PHE 518 HB3 -0.19 -0.08 -0.30 -0.04 3.06 2.44 2qqwA1 PHE 518 HD2 -0.70 -0.02 -0.38 -0.04 7.28 6.14 2qqwA1 PHE 518 HE2 -0.27 0.06 -0.43 -0.04 7.38 6.70 2qqwA1 PHE 518 HZ -0.06 -0.00 -0.39 -0.04 7.32 6.83 2qqwA1 ASN 519 H -0.06 0.52 0.09 -0.55 8.53 8.53 2qqwA1 ASN 519 HA -0.28 0.16 0.71 -0.75 4.76 4.60 2qqwA1 ASN 519 HB2 -0.08 0.04 -0.02 -0.04 2.88 2.78 2qqwA1 ASN 519 HB3 0.00 0.08 -0.03 -0.04 2.79 2.79 2qqwA1 ASN 519 HD21 -0.03 0.35 0.09 -0.04 7.03 7.40 2qqwA1 ASN 519 HD22 -0.03 0.44 0.03 -0.04 7.74 8.14 2qqwA1 TYR 520 H -0.05 0.60 0.19 -0.55 8.29 8.47 2qqwA1 TYR 520 HA -0.02 0.03 0.98 -0.75 4.56 4.80 2qqwA1 TYR 520 HB2 -0.02 0.09 0.08 -0.04 3.06 3.17 2qqwA1 TYR 520 HB3 -0.06 0.04 0.15 -0.04 2.98 3.07 2qqwA1 TYR 520 HD2 -0.02 0.15 -0.24 -0.04 7.15 7.00 2qqwA1 TYR 520 HE2 -0.19 0.03 -0.30 -0.04 6.85 6.34 2qqwA1 GLY 521 H 0.03 -0.00 -0.22 -0.55 8.43 7.69 2qqwA1 GLY 521 HA2 -0.08 0.29 0.55 -0.51 4.01 4.26 2qqwA1 GLY 521 HA3 0.02 -0.19 0.27 -0.51 4.01 3.60 2qqwA1 TYR 522 H 0.07 0.57 0.27 -0.55 8.29 8.65 2qqwA1 TYR 522 HA 0.03 0.08 0.63 -0.75 4.56 4.55 2qqwA1 TYR 522 HB2 0.02 0.07 0.19 -0.04 3.06 3.31 2qqwA1 TYR 522 HB3 0.02 -0.07 0.04 -0.04 2.98 2.93 2qqwA1 TYR 522 HD2 0.03 -0.03 -0.19 -0.04 7.15 6.92 2qqwA1 TYR 522 HE2 0.03 -0.00 -0.09 -0.04 6.85 6.75 2qqwA1 GLN 523 H 0.10 0.25 0.08 -0.55 8.47 8.36 2qqwA1 GLN 523 HA 0.05 0.10 0.80 -0.75 4.36 4.55 2qqwA1 GLN 523 HB2 0.02 -0.03 0.06 -0.04 2.15 2.15 2qqwA1 GLN 523 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 2qqwA1 GLN 523 HG2 0.09 0.21 0.10 -0.04 2.40 2.76 2qqwA1 GLN 523 HG3 0.03 -0.08 -0.03 -0.04 2.39 2.28 2qqwA1 GLN 523 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 2qqwA1 GLN 523 HE22 0.06 0.02 -0.02 -0.04 7.69 7.71 2qqwA1 SER 524 H 0.01 0.08 0.15 -0.55 8.46 8.15 2qqwA1 SER 524 HA -0.02 0.27 0.60 -0.75 4.49 4.58 2qqwA1 SER 524 HB2 -0.01 0.09 -0.17 -0.04 3.95 3.82 2qqwA1 SER 524 HB3 0.01 -0.11 0.11 -0.04 3.93 3.89 2qqwA1 VAL 525 H -0.08 0.55 0.25 -0.55 8.24 8.40 2qqwA1 VAL 525 HA -0.16 0.13 0.96 -0.75 4.13 4.31 2qqwA1 VAL 525 HB -0.51 0.03 -0.02 -0.04 2.12 1.58 2qqwA1 VAL 525 HG13 -0.53 -0.01 -0.18 -0.04 0.97 0.21 2qqwA1 VAL 525 HG23 -0.39 0.00 -0.03 -0.04 0.95 0.50 2qqwA1 ASP 526 H -0.10 0.59 0.30 -0.55 8.40 8.64 2qqwA1 ASP 526 HA -0.03 0.17 0.83 -0.75 4.63 4.85 2qqwA1 ASP 526 HB2 -0.04 0.01 0.12 -0.04 2.71 2.77 2qqwA1 ASP 526 HB3 -0.03 0.04 -0.11 -0.04 2.70 2.56 2qqwA1 VAL 527 H -0.02 0.56 0.19 -0.55 8.24 8.42 2qqwA1 VAL 527 HA -0.13 0.15 0.84 -0.75 4.13 4.24 2qqwA1 VAL 527 HB -0.04 -0.05 0.05 -0.04 2.12 2.04 2qqwA1 VAL 527 HG13 -0.15 0.00 -0.27 -0.04 0.97 0.51 2qqwA1 VAL 527 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.77 2qqwA1 LEU 528 H -0.07 0.53 0.14 -0.55 8.37 8.43 2qqwA1 LEU 528 HA -0.04 -0.03 0.52 -0.75 4.35 4.06 2qqwA1 LEU 528 HB2 -0.04 0.25 0.14 -0.04 1.64 1.94 2qqwA1 LEU 528 HB3 -0.03 -0.01 -0.04 -0.04 1.64 1.51 2qqwA1 LEU 528 HG -0.02 -0.01 -0.03 -0.04 1.64 1.54 2qqwA1 LEU 528 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2qqwA1 LEU 528 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.84 2qqwA1 ASN 529 H -0.10 0.28 0.12 -0.55 8.53 8.29 2qqwA1 ASN 529 HA -0.06 0.25 0.80 -0.75 4.76 4.99 2qqwA1 ASN 529 HB2 -0.03 0.02 -0.27 -0.04 2.88 2.56 2qqwA1 ASN 529 HB3 -0.03 -0.05 -0.03 -0.04 2.79 2.64 2qqwA1 ASN 529 HD21 -0.01 0.01 -0.13 -0.04 7.03 6.85 2qqwA1 ASN 529 HD22 0.01 -0.03 -0.14 -0.04 7.74 7.53 2qqwA1 LEU 530 H -0.09 0.38 0.26 -0.55 8.37 8.37 2qqwA1 LEU 530 HA -0.11 0.37 0.99 -0.75 4.35 4.84 2qqwA1 LEU 530 HB2 -0.14 -0.02 0.05 -0.04 1.64 1.48 2qqwA1 LEU 530 HB3 -0.11 0.02 0.04 -0.04 1.64 1.56 2qqwA1 LEU 530 HG -0.09 -0.04 -0.13 -0.04 1.64 1.33 2qqwA1 LEU 530 HD13 -0.10 -0.00 -0.38 -0.04 0.93 0.40 2qqwA1 LEU 530 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.65 2qqwA1 ASN 531 H -0.13 0.62 0.35 -0.55 8.53 8.82 2qqwA1 ASN 531 HA -0.42 0.31 1.04 -0.75 4.76 4.94 2qqwA1 ASN 531 HB2 -0.28 -0.03 0.14 -0.04 2.88 2.66 2qqwA1 ASN 531 HB3 -1.65 0.03 -0.06 -0.04 2.79 1.07 2qqwA1 ASN 531 HD21 0.02 -0.02 -0.10 -0.04 7.03 6.90 2qqwA1 ASN 531 HD22 0.12 -0.00 -0.08 -0.04 7.74 7.74 2qqwA1 ALA 532 H -0.48 0.76 0.30 -0.55 8.40 8.44 2qqwA1 ALA 532 HA -0.13 0.25 1.03 -0.75 4.34 4.74 2qqwA1 ALA 532 HB3 -0.12 -0.01 -0.03 -0.04 1.41 1.21 2qqwA1 TRP 533 H 0.27 0.78 0.34 -0.55 7.97 8.81 2qqwA1 TRP 533 HA -0.03 0.14 1.02 -0.75 4.62 5.01 2qqwA1 TRP 533 HB2 -0.05 -0.04 0.16 -0.04 3.23 3.26 2qqwA1 TRP 533 HB3 -0.05 0.08 0.06 -0.04 3.23 3.27 2qqwA1 TRP 533 HD1 -0.03 0.19 -0.12 -0.04 7.22 7.23 2qqwA1 TRP 533 HE1 -0.02 0.01 -0.05 -0.04 10.20 10.11 2qqwA1 TRP 533 HE3 -0.02 0.17 -0.11 -0.04 7.59 7.59 2qqwA1 TRP 533 HZ2 0.00 -0.01 -0.06 -0.04 7.44 7.33 2qqwA1 TRP 533 HZ3 0.02 -0.03 -0.15 -0.04 7.13 6.93 2qqwA1 TRP 533 HH2 0.02 -0.03 -0.08 -0.04 7.19 7.07 2qqwA1 SER 534 H 0.10 0.18 0.20 -0.55 8.46 8.39 2qqwA1 SER 534 HA 0.05 0.18 0.79 -0.75 4.49 4.76 2qqwA1 SER 534 HB2 0.05 -0.01 0.22 -0.04 3.95 4.16 2qqwA1 SER 534 HB3 0.03 0.11 0.08 -0.04 3.93 4.12 2qqwA1 MET 535 H 0.02 0.85 0.46 -0.55 8.47 9.25 2qqwA1 MET 535 HA -0.13 0.20 0.86 -0.75 4.52 4.69 2qqwA1 MET 535 HB2 -0.13 -0.01 -0.26 -0.04 2.15 1.70 2qqwA1 MET 535 HB3 -0.71 0.10 -0.16 -0.04 2.03 1.22 2qqwA1 MET 535 HG2 -0.07 -0.07 -0.24 -0.04 2.63 2.21 2qqwA1 MET 535 HG3 -0.34 -0.01 -0.37 -0.04 2.56 1.79 2qqwA1 MET 535 HE3 -0.78 0.04 -0.11 -0.04 2.10 1.21 2qqwA1 ASN 536 H -0.10 0.89 0.24 -0.55 8.53 9.01 2qqwA1 ASN 536 HA 0.01 -0.05 0.63 -0.75 4.76 4.60 2qqwA1 ASN 536 HB2 -0.06 0.14 0.15 -0.04 2.88 3.07 2qqwA1 ASN 536 HB3 -0.02 0.05 0.04 -0.04 2.79 2.82 2qqwA1 ASN 536 HD21 -0.01 -0.17 -0.05 -0.04 7.03 6.76 2qqwA1 ASN 536 HD22 -0.04 0.28 -0.20 -0.04 7.74 7.74 2qqwA1 SER 537 H 0.04 -0.01 0.15 -0.55 8.46 8.10 2qqwA1 SER 537 HA 0.15 0.16 0.47 -0.75 4.49 4.52 2qqwA1 SER 537 HB2 0.04 -0.13 0.13 -0.04 3.95 3.95 2qqwA1 SER 537 HB3 0.05 0.20 0.14 -0.04 3.93 4.27 2qqwA1 ALA 538 H 0.13 0.68 0.42 -0.55 8.40 9.08 2qqwA1 ALA 538 HA 0.04 0.08 0.77 -0.75 4.34 4.47 2qqwA1 ALA 538 HB3 0.13 0.01 -0.03 -0.04 1.41 1.48 2qqwA1 GLN 539 H 0.02 0.08 0.06 -0.55 8.47 8.09 2qqwA1 GLN 539 HA 0.01 0.16 0.73 -0.75 4.36 4.50 2qqwA1 GLN 539 HB2 -0.01 0.02 0.04 -0.04 2.15 2.16 2qqwA1 GLN 539 HB3 -0.01 -0.10 0.18 -0.04 2.02 2.05 2qqwA1 GLN 539 HG2 -0.02 -0.06 -0.04 -0.04 2.40 2.23 2qqwA1 GLN 539 HG3 -0.01 0.09 -0.20 -0.04 2.39 2.23 2qqwA1 GLN 539 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.86 2qqwA1 GLN 539 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.55 2qqwA1 ILE 540 H 0.00 0.39 0.07 -0.55 8.25 8.17 2qqwA1 ILE 540 HA 0.15 0.10 0.95 -0.75 4.18 4.62 2qqwA1 ILE 540 HB -0.07 0.10 -0.04 -0.04 1.89 1.84 2qqwA1 ILE 540 HG12 0.46 0.01 -0.19 -0.04 1.49 1.74 2qqwA1 ILE 540 HG13 0.16 -0.25 -0.73 -0.04 1.21 0.35 2qqwA1 ILE 540 HG23 -0.24 0.00 -0.12 -0.04 0.93 0.53 2qqwA1 ILE 540 HD13 0.10 0.05 -0.42 -0.04 0.88 0.57 2qqwA1 SER 541 H -0.00 0.15 -0.00 -0.55 8.46 8.06 2qqwA1 SER 541 HA -0.08 0.02 0.10 -0.75 4.49 3.78 2qqwA1 SER 541 HB2 -0.15 0.02 0.09 -0.04 3.95 3.87 2qqwA1 SER 541 HB3 -0.10 -0.02 0.09 -0.04 3.93 3.85