============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. HIS 1 0.900 17.329 150.191 40.771 -99.200 -91.000 HIS 3 0.900 21.016 152.008 38.844 -99.200 -91.000 TYR 20 0.840 30.243 138.748 30.651 -99.200 -91.000 TYR 24 0.840 33.525 134.101 31.965 -99.200 -91.000 PHE 34 1.000 38.513 135.931 24.725 -99.200 -91.000 TRP 35 1.040 42.966 135.212 26.963 -99.200 -91.000 TRP6 35 1.020 42.536 137.532 27.147 -99.200 -91.000 TRP 44 1.040 51.399 140.664 19.126 -99.200 -91.000 TRP6 44 1.020 52.519 139.884 21.055 -99.200 -91.000 TYR 48 0.840 50.099 135.970 19.635 -99.200 -91.000 PHE 56 1.000 47.718 130.295 38.701 -99.200 -91.000 TRP 65 1.040 49.310 134.349 29.839 -99.200 -91.000 TRP6 65 1.020 47.234 133.556 29.026 -99.200 -91.000 TYR 66 0.840 49.281 136.682 23.912 -99.200 -91.000 HIS 81 0.900 47.772 154.184 18.408 -99.200 -91.000 TRP 93 1.040 49.839 168.201 33.155 -99.200 -91.000 TRP6 93 1.020 50.468 170.432 33.619 -99.200 -91.000 HIS 103 0.900 44.300 170.418 24.883 -99.200 -91.000 TYR 106 0.840 48.148 158.875 20.557 -99.200 -91.000 HIS 110 0.900 57.334 158.753 17.371 -99.200 -91.000 PHE 116 1.000 63.879 160.845 29.615 -99.200 -91.000 TYR 134 0.840 60.172 160.546 45.187 -99.200 -91.000 HIS 155 0.900 57.918 151.762 34.127 -99.200 -91.000 PHE 159 1.000 51.529 158.617 46.004 -99.200 -91.000 PHE 162 1.000 55.428 154.587 48.808 -99.200 -91.000 HIS 212 0.900 75.104 160.217 35.639 -99.200 -91.000 TRP 225 1.040 72.958 170.305 39.917 -99.200 -91.000 TRP6 225 1.020 70.767 169.695 39.260 -99.200 -91.000 TRP 232 1.040 69.402 171.750 35.803 -99.200 -91.000 TRP6 232 1.020 67.632 171.908 37.365 -99.200 -91.000 TRP 233 1.040 62.845 166.260 30.782 -99.200 -91.000 TRP6 233 1.020 62.014 164.099 31.277 -99.200 -91.000 HIS 244 0.900 64.995 154.471 20.134 -99.200 -91.000 PHE 256 1.000 54.423 147.801 35.454 -99.200 -91.000 TYR 259 0.840 60.150 147.834 44.926 -99.200 -91.000 HIS 272 0.900 51.900 143.208 36.199 -99.200 -91.000 TYR 277 0.840 50.828 146.049 31.981 -99.200 -91.000 TYR 280 0.840 43.475 140.940 31.851 -99.200 -91.000 PHE 285 1.000 41.011 152.716 27.439 -99.200 -91.000 TYR 287 0.840 36.510 144.211 23.992 -99.200 -91.000 PHE 289 1.000 37.602 152.509 31.973 -99.200 -91.000 TYR 291 0.840 38.997 154.979 22.671 -99.200 -91.000 HIS 292 0.900 32.096 153.307 20.790 -99.200 -91.000 TYR 297 0.840 40.360 156.397 30.603 -99.200 -91.000 TRP 298 1.040 40.738 162.936 34.721 -99.200 -91.000 TRP6 298 1.020 39.474 164.620 35.802 -99.200 -91.000 TRP 305 1.040 48.805 155.302 43.961 -99.200 -91.000 TRP6 305 1.020 50.298 154.398 45.559 -99.200 -91.000 HIS 309 0.900 52.913 152.221 36.810 -99.200 -91.000 TYR 311 0.840 42.959 149.647 33.407 -99.200 -91.000 TYR 314 0.840 52.819 151.699 30.207 -99.200 -91.000 PHE 326 1.000 43.245 167.691 38.706 -99.200 -91.000 TRP 332 1.040 43.550 173.683 46.498 -99.200 -91.000 TRP6 332 1.020 44.609 175.044 44.880 -99.200 -91.000 HIS 345 0.900 40.855 170.021 29.523 -99.200 -91.000 TYR 351 0.840 39.124 153.333 36.528 -99.200 -91.000 TRP 391 1.040 27.472 152.062 42.028 -99.200 -91.000 TRP6 391 1.020 25.582 152.474 40.663 -99.200 -91.000 TRP 393 1.040 26.297 162.525 46.100 -99.200 -91.000 TRP6 393 1.020 28.301 163.296 45.103 -99.200 -91.000 TYR 394 0.840 31.298 158.099 40.212 -99.200 -91.000 TRP 395 1.040 23.472 155.760 37.801 -99.200 -91.000 TRP6 395 1.020 21.165 156.129 38.176 -99.200 -91.000 TRP 409 1.040 38.721 142.944 43.554 -99.200 -91.000 TRP6 409 1.020 39.663 140.961 42.670 -99.200 -91.000 TRP 410 1.040 42.051 146.863 38.744 -99.200 -91.000 TRP6 410 1.020 44.200 147.502 37.982 -99.200 -91.000 PHE 417 1.000 39.684 147.868 34.513 -99.200 -91.000 PHE 437 1.000 37.971 141.794 30.381 -99.200 -91.000 PHE 438 1.000 35.106 139.231 27.458 -99.200 -91.000 HIS 450 0.900 37.393 121.797 52.587 -99.200 -91.000 TRP 466 1.040 45.035 137.747 35.092 -99.200 -91.000 TRP6 466 1.020 45.186 136.538 37.117 -99.200 -91.000 PHE 474 1.000 64.461 143.283 40.574 -99.200 -91.000 HIS 477 0.900 58.819 132.366 40.545 -99.200 -91.000 PHE 480 1.000 54.325 135.431 41.606 -99.200 -91.000 TYR 484 0.840 51.114 137.398 45.544 -99.200 -91.000 PHE 485 1.000 50.579 131.829 42.484 -99.200 -91.000 PHE 488 1.000 42.698 129.465 50.445 -99.200 -91.000 TYR 492 0.840 46.452 136.085 42.624 -99.200 -91.000 PHE 493 1.000 43.984 134.303 50.134 -99.200 -91.000 TYR 505 0.840 25.290 141.004 38.749 -99.200 -91.000 TYR 506 0.840 32.350 136.260 42.113 -99.200 -91.000 TRP 507 1.040 27.327 141.691 45.935 -99.200 -91.000 TRP6 507 1.020 26.225 143.785 45.972 -99.200 -91.000 HIS 521 0.900 46.507 156.361 49.111 -99.200 -91.000 HIS 535 0.900 60.904 157.100 68.552 -99.200 -91.000 HIS 548 0.900 37.903 158.969 58.206 -99.200 -91.000 TYR 556 0.840 42.991 152.826 68.288 -99.200 -91.000 TYR 558 0.840 45.182 148.945 70.139 -99.200 -91.000 HIS 563 0.900 59.732 148.693 81.994 -99.200 -91.000 TYR 572 0.840 49.123 161.669 69.729 -99.200 -91.000 TRP 578 1.040 60.194 156.293 63.810 -99.200 -91.000 TRP6 578 1.020 62.437 157.047 63.838 -99.200 -91.000 HIS 593 0.900 44.843 152.175 73.673 -99.200 -91.000 TRP 594 1.040 50.504 157.458 74.219 -99.200 -91.000 TRP6 594 1.020 52.369 157.351 72.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg3A1 HIS 5 HA -0.13 -0.08 0.20 -0.75 4.63 3.87 1pg3A1 HIS 5 HB2 -0.12 -0.01 0.03 -0.04 3.26 3.12 1pg3A1 HIS 5 HB3 -0.16 -0.06 0.03 -0.04 3.20 2.98 1pg3A1 HIS 5 HD2 -0.27 -0.03 -0.07 -0.04 6.97 6.56 1pg3A1 HIS 5 HE1 -0.32 0.03 -0.10 -0.04 7.75 7.32 1pg3A1 LYS 6 H 0.02 0.13 0.04 -0.55 8.42 8.06 1pg3A1 LYS 6 HA -0.27 0.32 0.93 -0.75 4.32 4.54 1pg3A1 LYS 6 HB2 -0.10 -0.07 -0.00 -0.04 1.87 1.65 1pg3A1 LYS 6 HB3 -0.10 -0.03 0.01 -0.04 1.79 1.63 1pg3A1 LYS 6 HG2 -0.13 0.07 -0.22 -0.04 1.46 1.14 1pg3A1 LYS 6 HG3 -0.21 0.01 -0.14 -0.04 1.46 1.07 1pg3A1 LYS 6 HD2 -0.15 -0.04 -0.07 -0.04 1.69 1.39 1pg3A1 LYS 6 HD3 -0.09 -0.02 -0.07 -0.04 1.68 1.46 1pg3A1 LYS 6 HE2 -0.13 0.06 -0.08 -0.04 2.99 2.80 1pg3A1 LYS 6 HE3 -0.53 -0.04 -0.09 -0.04 2.99 2.29 1pg3A1 HIS 7 H -0.30 0.67 0.22 -0.55 8.41 8.46 1pg3A1 HIS 7 HA -0.28 0.01 0.52 -0.75 4.63 4.12 1pg3A1 HIS 7 HB2 -0.25 -0.07 0.18 -0.04 3.26 3.08 1pg3A1 HIS 7 HB3 -0.13 0.14 0.00 -0.04 3.20 3.17 1pg3A1 HIS 7 HD2 -0.84 0.01 -0.08 -0.04 6.97 6.01 1pg3A1 HIS 7 HE1 -2.07 0.01 -0.05 -0.04 7.75 5.60 1pg3A1 ALA 8 H 0.05 0.09 0.19 -0.55 8.40 8.18 1pg3A1 ALA 8 HA 0.03 0.07 0.60 -0.75 4.34 4.29 1pg3A1 ALA 8 HB3 0.06 0.01 0.05 -0.04 1.41 1.48 1pg3A1 ILE 9 H 0.05 0.07 0.09 -0.55 8.25 7.91 1pg3A1 ILE 9 HA 0.08 0.20 0.53 -0.75 4.18 4.23 1pg3A1 ILE 9 HB 0.04 -0.10 0.09 -0.04 1.89 1.89 1pg3A1 ILE 9 HG12 0.03 0.24 -0.17 -0.04 1.49 1.55 1pg3A1 ILE 9 HG13 0.03 -0.14 -0.14 -0.04 1.21 0.93 1pg3A1 ILE 9 HG23 0.04 0.11 -0.05 -0.04 0.93 1.00 1pg3A1 ILE 9 HD13 0.02 -0.02 -0.45 -0.04 0.88 0.39 1pg3A1 PRO 10 HA 0.08 0.03 0.44 -0.51 4.44 4.47 1pg3A1 PRO 10 HB2 0.05 -0.14 0.11 -0.04 2.28 2.27 1pg3A1 PRO 10 HB3 0.07 0.05 0.17 -0.04 2.02 2.27 1pg3A1 PRO 10 HG2 0.12 0.19 0.03 -0.04 2.03 2.32 1pg3A1 PRO 10 HG3 0.17 0.07 0.05 -0.04 2.03 2.28 1pg3A1 PRO 10 HD2 0.08 0.11 0.23 -0.04 3.68 4.07 1pg3A1 PRO 10 HD3 0.13 0.27 0.35 -0.04 3.65 4.36 1pg3A1 ALA 11 H 0.04 0.16 0.21 -0.55 8.40 8.27 1pg3A1 ALA 11 HA 0.03 0.13 0.46 -0.75 4.34 4.20 1pg3A1 ALA 11 HB3 0.02 0.02 0.11 -0.04 1.41 1.53 1pg3A1 ASN 12 H 0.02 0.12 -0.06 -0.55 8.53 8.06 1pg3A1 ASN 12 HA -0.00 0.09 0.45 -0.75 4.76 4.54 1pg3A1 ASN 12 HB2 -0.01 0.07 0.06 -0.04 2.88 2.96 1pg3A1 ASN 12 HB3 -0.00 -0.03 0.11 -0.04 2.79 2.83 1pg3A1 ASN 12 HD21 -0.01 0.19 0.06 -0.04 7.03 7.24 1pg3A1 ASN 12 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.64 1pg3A1 ILE 13 H 0.03 0.09 -0.30 -0.55 8.25 7.52 1pg3A1 ILE 13 HA 0.01 0.15 0.49 -0.75 4.18 4.08 1pg3A1 ILE 13 HB 0.04 0.08 0.05 -0.04 1.89 2.02 1pg3A1 ILE 13 HG12 0.03 -0.08 0.07 -0.04 1.49 1.47 1pg3A1 ILE 13 HG13 0.05 0.07 0.10 -0.04 1.21 1.38 1pg3A1 ILE 13 HG23 0.05 0.00 -0.22 -0.04 0.93 0.72 1pg3A1 ILE 13 HD13 0.02 0.04 -0.02 -0.04 0.88 0.88 1pg3A1 ALA 14 H 0.03 0.32 -0.23 -0.55 8.40 7.97 1pg3A1 ALA 14 HA 0.04 0.07 0.50 -0.75 4.34 4.19 1pg3A1 ALA 14 HB3 0.03 -0.00 0.07 -0.04 1.41 1.48 1pg3A1 ASP 15 H 0.02 0.32 -0.34 -0.55 8.40 7.85 1pg3A1 ASP 15 HA 0.02 0.06 0.57 -0.75 4.63 4.53 1pg3A1 ASP 15 HB2 0.00 0.11 0.10 -0.04 2.71 2.88 1pg3A1 ASP 15 HB3 0.01 -0.05 0.08 -0.04 2.70 2.69 1pg3A1 ARG 16 H 0.02 0.14 -0.38 -0.55 8.46 7.69 1pg3A1 ARG 16 HA 0.07 0.17 0.84 -0.75 4.34 4.66 1pg3A1 ARG 16 HB2 -0.22 -0.01 0.04 -0.04 1.90 1.67 1pg3A1 ARG 16 HB3 -0.07 -0.03 -0.07 -0.04 1.80 1.59 1pg3A1 ARG 16 HG2 -0.05 0.14 0.05 -0.04 1.67 1.77 1pg3A1 ARG 16 HG3 -0.08 0.02 -0.02 -0.04 1.67 1.56 1pg3A1 ARG 16 HD2 -0.16 -0.07 -0.03 -0.04 3.22 2.92 1pg3A1 ARG 16 HD3 -0.10 0.00 -0.03 -0.04 3.22 3.04 1pg3A1 CYS 17 H 0.07 0.20 -0.01 -0.55 8.50 8.21 1pg3A1 CYS 17 HA 0.18 0.03 0.36 -0.75 4.58 4.39 1pg3A1 CYS 17 HB2 0.09 -0.16 0.05 -0.04 2.97 2.90 1pg3A1 CYS 17 HB3 0.07 0.31 0.16 -0.04 2.97 3.48 1pg3A1 LEU 18 H 0.15 0.13 0.17 -0.55 8.37 8.27 1pg3A1 LEU 18 HA 0.08 0.14 0.48 -0.75 4.35 4.29 1pg3A1 LEU 18 HB2 0.24 -0.05 0.05 -0.04 1.64 1.85 1pg3A1 LEU 18 HB3 0.21 -0.04 0.05 -0.04 1.64 1.83 1pg3A1 LEU 18 HG 0.03 0.01 -0.00 -0.04 1.64 1.63 1pg3A1 LEU 18 HD13 0.11 0.06 -0.10 -0.04 0.93 0.96 1pg3A1 LEU 18 HD23 -0.20 0.03 -0.03 -0.04 0.89 0.65 1pg3A1 ILE 19 H 0.08 0.09 -0.17 -0.55 8.25 7.70 1pg3A1 ILE 19 HA 0.01 0.12 0.85 -0.75 4.18 4.42 1pg3A1 ILE 19 HB 0.04 -0.01 -0.01 -0.04 1.89 1.87 1pg3A1 ILE 19 HG12 -0.15 0.04 -0.09 -0.04 1.49 1.25 1pg3A1 ILE 19 HG13 -0.24 -0.01 -0.54 -0.04 1.21 0.37 1pg3A1 ILE 19 HG23 0.14 -0.03 -0.29 -0.04 0.93 0.71 1pg3A1 ILE 19 HD13 -0.41 -0.01 -0.11 -0.04 0.88 0.31 1pg3A1 ASN 20 H 0.04 0.04 0.06 -0.55 8.53 8.13 1pg3A1 ASN 20 HA 0.05 0.68 0.78 -0.75 4.76 5.51 1pg3A1 ASN 20 HB2 0.04 0.03 0.23 -0.04 2.88 3.14 1pg3A1 ASN 20 HB3 0.04 0.16 0.06 -0.04 2.79 3.01 1pg3A1 ASN 20 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 1pg3A1 ASN 20 HD22 0.03 0.17 0.01 -0.04 7.74 7.91 1pg3A1 PRO 21 HA 0.07 0.17 0.57 -0.51 4.44 4.74 1pg3A1 PRO 21 HB2 0.04 -0.08 0.15 -0.04 2.28 2.35 1pg3A1 PRO 21 HB3 0.04 0.07 0.17 -0.04 2.02 2.26 1pg3A1 PRO 21 HG2 0.03 -0.01 0.10 -0.04 2.03 2.11 1pg3A1 PRO 21 HG3 0.02 0.16 0.12 -0.04 2.03 2.29 1pg3A1 PRO 21 HD2 0.04 0.01 0.29 -0.04 3.68 3.98 1pg3A1 PRO 21 HD3 0.03 0.64 0.46 -0.04 3.65 4.74 1pg3A1 GLU 22 H 0.05 0.16 -0.08 -0.55 8.60 8.18 1pg3A1 GLU 22 HA 0.05 0.09 0.43 -0.75 4.29 4.10 1pg3A1 GLU 22 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 1pg3A1 GLU 22 HB3 0.03 0.02 0.02 -0.04 1.99 2.01 1pg3A1 GLU 22 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1pg3A1 GLU 22 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 1pg3A1 GLN 23 H 0.05 0.10 -0.23 -0.55 8.47 7.84 1pg3A1 GLN 23 HA -0.00 0.02 0.45 -0.75 4.36 4.08 1pg3A1 GLN 23 HB2 0.04 0.04 0.11 -0.04 2.15 2.29 1pg3A1 GLN 23 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1pg3A1 GLN 23 HG2 -0.00 0.01 0.03 -0.04 2.40 2.40 1pg3A1 GLN 23 HG3 0.02 -0.10 0.05 -0.04 2.39 2.31 1pg3A1 GLN 23 HE21 0.01 0.14 0.03 -0.04 6.97 7.10 1pg3A1 GLN 23 HE22 -0.00 -0.06 0.02 -0.04 7.69 7.60 1pg3A1 TYR 24 H 0.19 0.49 -0.26 -0.55 8.29 8.15 1pg3A1 TYR 24 HA 0.24 0.02 0.34 -0.75 4.56 4.41 1pg3A1 TYR 24 HB2 0.03 0.01 -0.03 -0.04 3.06 3.03 1pg3A1 TYR 24 HB3 0.02 0.14 0.14 -0.04 2.98 3.23 1pg3A1 TYR 24 HD2 -0.10 -0.02 -0.10 -0.04 7.15 6.90 1pg3A1 TYR 24 HE2 -0.28 0.03 -0.09 -0.04 6.85 6.48 1pg3A1 GLU 25 H 0.18 0.47 -0.07 -0.55 8.60 8.64 1pg3A1 GLU 25 HA -0.07 0.04 0.36 -0.75 4.29 3.86 1pg3A1 GLU 25 HB2 0.06 0.11 0.19 -0.04 2.09 2.41 1pg3A1 GLU 25 HB3 0.04 -0.05 0.01 -0.04 1.99 1.95 1pg3A1 GLU 25 HG2 0.20 0.14 0.13 -0.04 2.34 2.77 1pg3A1 GLU 25 HG3 0.09 -0.05 0.05 -0.04 2.34 2.38 1pg3A1 THR 26 H -0.01 0.45 -0.18 -0.55 8.28 7.99 1pg3A1 THR 26 HA -0.04 0.01 0.41 -0.75 4.39 4.01 1pg3A1 THR 26 HB -0.05 0.04 0.17 -0.04 4.32 4.44 1pg3A1 THR 26 HG23 -0.05 -0.02 -0.11 -0.04 1.22 1.01 1pg3A1 LYS 27 H -0.14 0.63 0.05 -0.55 8.42 8.40 1pg3A1 LYS 27 HA -0.23 -0.04 0.39 -0.75 4.32 3.67 1pg3A1 LYS 27 HB2 -0.58 0.14 0.14 -0.04 1.87 1.53 1pg3A1 LYS 27 HB3 -0.83 -0.07 0.01 -0.04 1.79 0.86 1pg3A1 LYS 27 HG2 -0.17 -0.06 0.04 -0.04 1.46 1.23 1pg3A1 LYS 27 HG3 -0.17 0.03 0.13 -0.04 1.46 1.42 1pg3A1 LYS 27 HD2 -0.23 0.02 -0.07 -0.04 1.69 1.37 1pg3A1 LYS 27 HD3 -0.52 -0.02 -0.03 -0.04 1.68 1.06 1pg3A1 LYS 27 HE2 -0.13 -0.05 0.01 -0.04 2.99 2.78 1pg3A1 LYS 27 HE3 -0.15 0.03 -0.01 -0.04 2.99 2.83 1pg3A1 TYR 28 H -0.17 0.73 -0.25 -0.55 8.29 8.05 1pg3A1 TYR 28 HA -0.21 -0.09 0.37 -0.75 4.56 3.88 1pg3A1 TYR 28 HB2 -0.66 0.05 0.03 -0.04 3.06 2.44 1pg3A1 TYR 28 HB3 -0.40 0.10 0.10 -0.04 2.98 2.74 1pg3A1 TYR 28 HD2 -0.13 -0.03 -0.24 -0.04 7.15 6.71 1pg3A1 TYR 28 HE2 0.02 0.11 -0.08 -0.04 6.85 6.86 1pg3A1 LYS 29 H -0.08 0.60 -0.08 -0.55 8.42 8.30 1pg3A1 LYS 29 HA -0.11 0.01 0.43 -0.75 4.32 3.90 1pg3A1 LYS 29 HB2 0.00 0.12 0.19 -0.04 1.87 2.14 1pg3A1 LYS 29 HB3 -0.07 0.10 0.19 -0.04 1.79 1.98 1pg3A1 LYS 29 HG2 -0.04 -0.07 -0.08 -0.04 1.46 1.22 1pg3A1 LYS 29 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.47 1pg3A1 LYS 29 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1pg3A1 LYS 29 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1pg3A1 LYS 29 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1pg3A1 LYS 29 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 1pg3A1 GLN 30 H -0.22 0.57 -0.13 -0.55 8.47 8.14 1pg3A1 GLN 30 HA -0.11 -0.01 0.49 -0.75 4.36 3.98 1pg3A1 GLN 30 HB2 -0.08 0.01 0.07 -0.04 2.15 2.10 1pg3A1 GLN 30 HB3 -0.14 0.13 0.10 -0.04 2.02 2.07 1pg3A1 GLN 30 HG2 0.01 -0.04 -0.20 -0.04 2.40 2.14 1pg3A1 GLN 30 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 1pg3A1 GLN 30 HE21 -0.00 0.03 -0.07 -0.04 6.97 6.89 1pg3A1 GLN 30 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.60 1pg3A1 SER 31 H -0.69 0.66 -0.12 -0.55 8.46 7.76 1pg3A1 SER 31 HA -0.50 -0.08 0.34 -0.75 4.49 3.49 1pg3A1 SER 31 HB2 -0.96 -0.05 0.05 -0.04 3.95 2.94 1pg3A1 SER 31 HB3 -2.30 0.11 0.10 -0.04 3.93 1.80 1pg3A1 ILE 32 H -0.36 0.30 -0.51 -0.55 8.25 7.13 1pg3A1 ILE 32 HA -0.07 0.13 0.70 -0.75 4.18 4.19 1pg3A1 ILE 32 HB -0.21 0.07 0.13 -0.04 1.89 1.84 1pg3A1 ILE 32 HG12 -0.99 0.33 0.02 -0.04 1.49 0.81 1pg3A1 ILE 32 HG13 -0.58 -0.02 -0.07 -0.04 1.21 0.50 1pg3A1 ILE 32 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.75 1pg3A1 ILE 32 HD13 -0.20 0.01 -0.28 -0.04 0.88 0.38 1pg3A1 ASN 33 H -0.11 0.57 0.15 -0.55 8.53 8.59 1pg3A1 ASN 33 HA -0.01 0.09 0.57 -0.75 4.76 4.65 1pg3A1 ASN 33 HB2 -0.04 -0.02 0.11 -0.04 2.88 2.89 1pg3A1 ASN 33 HB3 -0.01 -0.07 0.09 -0.04 2.79 2.76 1pg3A1 ASN 33 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1pg3A1 ASN 33 HD22 -0.01 0.02 -0.10 -0.04 7.74 7.60 1pg3A1 ASP 34 H -0.04 0.60 -0.11 -0.55 8.40 8.31 1pg3A1 ASP 34 HA 0.03 0.15 0.80 -0.75 4.63 4.85 1pg3A1 ASP 34 HB2 0.00 0.07 -0.12 -0.04 2.71 2.62 1pg3A1 ASP 34 HB3 0.01 0.03 0.19 -0.04 2.70 2.89 1pg3A1 PRO 35 HA 0.26 0.02 0.49 -0.51 4.44 4.70 1pg3A1 PRO 35 HB2 0.60 -0.08 0.03 -0.04 2.28 2.79 1pg3A1 PRO 35 HB3 0.42 0.38 0.20 -0.04 2.02 2.98 1pg3A1 PRO 35 HG2 0.12 -0.13 0.05 -0.04 2.03 2.03 1pg3A1 PRO 35 HG3 0.15 0.12 0.05 -0.04 2.03 2.31 1pg3A1 PRO 35 HD2 0.06 0.14 -0.12 -0.04 3.68 3.72 1pg3A1 PRO 35 HD3 0.07 0.37 -0.38 -0.04 3.65 3.67 1pg3A1 ASP 36 H 0.12 0.17 -0.28 -0.55 8.40 7.87 1pg3A1 ASP 36 HA 0.16 0.01 0.47 -0.75 4.63 4.52 1pg3A1 ASP 36 HB2 0.04 0.04 0.09 -0.04 2.71 2.84 1pg3A1 ASP 36 HB3 0.04 0.06 0.01 -0.04 2.70 2.77 1pg3A1 THR 37 H 0.09 0.25 -0.14 -0.55 8.28 7.94 1pg3A1 THR 37 HA 0.07 0.10 0.53 -0.75 4.39 4.34 1pg3A1 THR 37 HB 0.05 0.13 0.15 -0.04 4.32 4.61 1pg3A1 THR 37 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 1pg3A1 PHE 38 H 0.15 0.51 -0.02 -0.55 8.34 8.43 1pg3A1 PHE 38 HA -0.17 0.05 0.33 -0.75 4.62 4.08 1pg3A1 PHE 38 HB2 -0.24 0.05 -0.20 -0.04 3.15 2.72 1pg3A1 PHE 38 HB3 -0.33 -0.01 0.11 -0.04 3.06 2.79 1pg3A1 PHE 38 HD2 -1.29 -0.01 -0.09 -0.04 7.28 5.86 1pg3A1 PHE 38 HE2 -1.27 0.00 -0.08 -0.04 7.38 5.99 1pg3A1 PHE 38 HZ -1.02 0.02 -0.08 -0.04 7.32 6.19 1pg3A1 TRP 39 H 0.31 0.65 0.03 -0.55 7.97 8.42 1pg3A1 TRP 39 HA 0.10 0.03 0.41 -0.75 4.62 4.40 1pg3A1 TRP 39 HB2 0.35 0.18 0.10 -0.04 3.23 3.82 1pg3A1 TRP 39 HB3 0.27 -0.07 -0.00 -0.04 3.23 3.39 1pg3A1 TRP 39 HD1 0.48 0.00 0.10 -0.04 7.22 7.76 1pg3A1 TRP 39 HE1 0.28 0.08 0.05 -0.04 10.20 10.57 1pg3A1 TRP 39 HE3 0.25 -0.05 -0.08 -0.04 7.59 7.67 1pg3A1 TRP 39 HZ2 0.53 0.31 -0.22 -0.04 7.44 8.01 1pg3A1 TRP 39 HZ3 0.31 0.05 -0.16 -0.04 7.13 7.28 1pg3A1 TRP 39 HH2 0.64 0.04 -0.09 -0.04 7.19 7.73 1pg3A1 GLY 40 H 0.23 0.24 -0.67 -0.55 8.43 7.70 1pg3A1 GLY 40 HA2 0.36 -0.03 0.42 -0.51 4.01 4.25 1pg3A1 GLY 40 HA3 0.22 0.15 0.32 -0.51 4.01 4.19 1pg3A1 GLU 41 H 0.03 0.48 -0.16 -0.55 8.60 8.40 1pg3A1 GLU 41 HA 0.05 0.08 0.55 -0.75 4.29 4.22 1pg3A1 GLU 41 HB2 -0.15 0.10 0.16 -0.04 2.09 2.15 1pg3A1 GLU 41 HB3 -0.06 -0.04 0.02 -0.04 1.99 1.87 1pg3A1 GLU 41 HG2 0.00 -0.05 0.01 -0.04 2.34 2.27 1pg3A1 GLU 41 HG3 0.01 0.15 0.10 -0.04 2.34 2.55 1pg3A1 GLN 42 H -0.15 0.55 0.02 -0.55 8.47 8.34 1pg3A1 GLN 42 HA -0.03 0.10 0.43 -0.75 4.36 4.11 1pg3A1 GLN 42 HB2 -0.73 0.01 0.05 -0.04 2.15 1.44 1pg3A1 GLN 42 HB3 -0.17 -0.02 0.02 -0.04 2.02 1.80 1pg3A1 GLN 42 HG2 -0.05 -0.03 -0.07 -0.04 2.40 2.21 1pg3A1 GLN 42 HG3 0.30 -0.01 -0.13 -0.04 2.39 2.51 1pg3A1 GLN 42 HE21 0.13 0.03 -0.02 -0.04 6.97 7.06 1pg3A1 GLN 42 HE22 -0.28 -0.02 -0.02 -0.04 7.69 7.33 1pg3A1 GLY 43 H 0.31 0.43 -0.44 -0.55 8.43 8.18 1pg3A1 GLY 43 HA2 0.29 -0.00 0.39 -0.51 4.01 4.19 1pg3A1 GLY 43 HA3 0.16 0.05 0.26 -0.51 4.01 3.98 1pg3A1 LYS 44 H 0.19 0.33 -0.68 -0.55 8.42 7.70 1pg3A1 LYS 44 HA 0.28 0.11 0.50 -0.75 4.32 4.45 1pg3A1 LYS 44 HB2 0.09 0.16 0.06 -0.04 1.87 2.14 1pg3A1 LYS 44 HB3 0.08 -0.06 0.13 -0.04 1.79 1.90 1pg3A1 LYS 44 HG2 0.11 0.04 0.02 -0.04 1.46 1.59 1pg3A1 LYS 44 HG3 0.04 -0.04 0.10 -0.04 1.46 1.52 1pg3A1 LYS 44 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.66 1pg3A1 LYS 44 HD3 -0.03 0.00 0.01 -0.04 1.68 1.63 1pg3A1 LYS 44 HE2 -0.07 -0.00 0.02 -0.04 2.99 2.90 1pg3A1 LYS 44 HE3 -0.15 -0.06 0.02 -0.04 2.99 2.75 1pg3A1 ILE 45 H 0.18 0.28 -0.53 -0.55 8.25 7.63 1pg3A1 ILE 45 HA 0.07 0.05 0.40 -0.75 4.18 3.94 1pg3A1 ILE 45 HB 0.08 0.02 0.08 -0.04 1.89 2.03 1pg3A1 ILE 45 HG12 0.04 0.02 -0.07 -0.04 1.49 1.44 1pg3A1 ILE 45 HG13 0.04 -0.00 0.06 -0.04 1.21 1.27 1pg3A1 ILE 45 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.86 1pg3A1 ILE 45 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.65 1pg3A1 LEU 46 H 0.19 0.23 -0.46 -0.55 8.37 7.78 1pg3A1 LEU 46 HA -0.06 0.21 0.76 -0.75 4.35 4.50 1pg3A1 LEU 46 HB2 -0.25 0.06 -0.11 -0.04 1.64 1.30 1pg3A1 LEU 46 HB3 -0.39 -0.05 -0.04 -0.04 1.64 1.12 1pg3A1 LEU 46 HG 0.01 -0.03 -0.18 -0.04 1.64 1.40 1pg3A1 LEU 46 HD13 -0.24 -0.06 -0.22 -0.04 0.93 0.37 1pg3A1 LEU 46 HD23 -0.08 0.06 -0.23 -0.04 0.89 0.60 1pg3A1 ASP 47 H -0.17 0.11 0.09 -0.55 8.40 7.88 1pg3A1 ASP 47 HA 0.03 0.16 0.64 -0.75 4.63 4.72 1pg3A1 ASP 47 HB2 -0.12 -0.07 0.08 -0.04 2.71 2.56 1pg3A1 ASP 47 HB3 -0.05 -0.02 -0.11 -0.04 2.70 2.48 1pg3A1 TRP 48 H 0.24 0.23 0.10 -0.55 7.97 7.99 1pg3A1 TRP 48 HA -0.01 0.12 0.98 -0.75 4.62 4.96 1pg3A1 TRP 48 HB2 -0.08 -0.02 -0.03 -0.04 3.23 3.05 1pg3A1 TRP 48 HB3 -0.03 0.12 -0.17 -0.04 3.23 3.11 1pg3A1 TRP 48 HD1 -0.03 0.17 -0.14 -0.04 7.22 7.18 1pg3A1 TRP 48 HE1 0.04 0.64 0.02 -0.04 10.20 10.86 1pg3A1 TRP 48 HE3 0.08 0.11 -0.25 -0.04 7.59 7.50 1pg3A1 TRP 48 HZ2 -0.51 0.00 -0.09 -0.04 7.44 6.81 1pg3A1 TRP 48 HZ3 0.13 0.09 -0.22 -0.04 7.13 7.09 1pg3A1 TRP 48 HH2 -0.04 -0.13 -0.05 -0.04 7.19 6.93 1pg3A1 ILE 49 H 0.10 0.31 0.34 -0.55 8.25 8.44 1pg3A1 ILE 49 HA 0.05 0.05 0.47 -0.75 4.18 4.01 1pg3A1 ILE 49 HB 0.07 0.00 -0.10 -0.04 1.89 1.82 1pg3A1 ILE 49 HG12 0.01 0.04 -0.06 -0.04 1.49 1.43 1pg3A1 ILE 49 HG13 -0.01 -0.05 -0.02 -0.04 1.21 1.09 1pg3A1 ILE 49 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.82 1pg3A1 ILE 49 HD13 -0.00 -0.03 -0.24 -0.04 0.88 0.57 1pg3A1 THR 50 H 0.22 0.41 0.10 -0.55 8.28 8.46 1pg3A1 THR 50 HA 0.06 0.20 0.77 -0.75 4.39 4.67 1pg3A1 THR 50 HB 0.05 0.08 0.08 -0.04 4.32 4.50 1pg3A1 THR 50 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 1pg3A1 PRO 51 HA -0.36 0.03 0.46 -0.51 4.44 4.05 1pg3A1 PRO 51 HB2 -0.27 0.14 0.03 -0.04 2.28 2.14 1pg3A1 PRO 51 HB3 -0.20 0.04 0.10 -0.04 2.02 1.92 1pg3A1 PRO 51 HG2 -0.07 0.00 0.00 -0.04 2.03 1.93 1pg3A1 PRO 51 HG3 -0.07 0.02 0.05 -0.04 2.03 1.99 1pg3A1 PRO 51 HD2 -0.00 0.06 0.20 -0.04 3.68 3.91 1pg3A1 PRO 51 HD3 -0.01 0.19 0.10 -0.04 3.65 3.89 1pg3A1 TYR 52 H -1.16 0.13 0.15 -0.55 8.29 6.86 1pg3A1 TYR 52 HA -0.10 0.11 0.52 -0.75 4.56 4.34 1pg3A1 TYR 52 HB2 -0.08 0.00 0.02 -0.04 3.06 2.96 1pg3A1 TYR 52 HB3 -0.33 0.02 0.14 -0.04 2.98 2.77 1pg3A1 TYR 52 HD2 -1.28 0.03 -0.19 -0.04 7.15 5.67 1pg3A1 TYR 52 HE2 -0.83 0.08 -0.04 -0.04 6.85 6.02 1pg3A1 GLN 53 H 0.11 -0.06 0.05 -0.55 8.47 8.02 1pg3A1 GLN 53 HA 0.05 0.23 0.77 -0.75 4.36 4.65 1pg3A1 GLN 53 HB2 0.02 0.06 -0.03 -0.04 2.15 2.16 1pg3A1 GLN 53 HB3 0.02 -0.20 0.16 -0.04 2.02 1.96 1pg3A1 GLN 53 HG2 0.00 -0.02 -0.03 -0.04 2.40 2.31 1pg3A1 GLN 53 HG3 0.01 -0.00 -0.05 -0.04 2.39 2.30 1pg3A1 GLN 53 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1pg3A1 GLN 53 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 1pg3A1 LYS 54 H 0.02 0.02 0.12 -0.55 8.42 8.02 1pg3A1 LYS 54 HA -0.03 0.12 0.46 -0.75 4.32 4.12 1pg3A1 VAL 55 H -0.11 0.13 0.11 -0.55 8.24 7.82 1pg3A1 VAL 55 HA -0.34 0.11 0.92 -0.75 4.13 4.06 1pg3A1 VAL 55 HB -0.04 -0.15 0.24 -0.04 2.12 2.12 1pg3A1 VAL 55 HG13 0.04 0.03 -0.15 -0.04 0.97 0.85 1pg3A1 VAL 55 HG23 0.06 0.11 -0.04 -0.04 0.95 1.03 1pg3A1 LYS 56 H -0.27 0.11 0.15 -0.55 8.42 7.86 1pg3A1 LYS 56 HA -1.50 0.23 0.89 -0.75 4.32 3.18 1pg3A1 LYS 56 HB2 -0.75 0.03 -0.03 -0.04 1.87 1.08 1pg3A1 LYS 56 HB3 -0.35 -0.04 0.14 -0.04 1.79 1.50 1pg3A1 LYS 56 HG2 -0.54 -0.05 -0.17 -0.04 1.46 0.66 1pg3A1 LYS 56 HG3 -1.33 0.02 -0.03 -0.04 1.46 0.08 1pg3A1 LYS 56 HD2 0.03 0.05 -0.03 -0.04 1.69 1.70 1pg3A1 LYS 56 HD3 -0.12 -0.02 0.00 -0.04 1.68 1.50 1pg3A1 LYS 56 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.82 1pg3A1 LYS 56 HE3 0.04 0.11 0.03 -0.04 2.99 3.13 1pg3A1 ASN 57 H -0.83 0.56 0.13 -0.55 8.53 7.83 1pg3A1 ASN 57 HA -0.28 0.14 0.68 -0.75 4.76 4.54 1pg3A1 ASN 57 HB2 -0.22 -0.05 -0.21 -0.04 2.88 2.36 1pg3A1 ASN 57 HB3 -0.25 -0.03 0.06 -0.04 2.79 2.53 1pg3A1 ASN 57 HD21 -0.09 0.02 -0.05 -0.04 7.03 6.87 1pg3A1 ASN 57 HD22 -0.11 -0.07 -0.06 -0.04 7.74 7.47 1pg3A1 THR 58 H -0.32 0.19 0.09 -0.55 8.28 7.69 1pg3A1 THR 58 HA -0.18 0.36 1.13 -0.75 4.39 4.95 1pg3A1 THR 58 HB -0.18 0.07 0.16 -0.04 4.32 4.33 1pg3A1 THR 58 HG23 -0.45 -0.09 -0.10 -0.04 1.22 0.54 1pg3A1 SER 59 H -0.06 0.68 0.40 -0.55 8.46 8.93 1pg3A1 SER 59 HA -0.10 0.08 0.71 -0.75 4.49 4.42 1pg3A1 SER 59 HB2 -0.05 0.10 -0.05 -0.04 3.95 3.91 1pg3A1 SER 59 HB3 -0.02 0.02 0.11 -0.04 3.93 3.99 1pg3A1 PHE 60 H 0.09 0.21 0.11 -0.55 8.34 8.20 1pg3A1 PHE 60 HA -0.22 0.16 0.76 -0.75 4.62 4.57 1pg3A1 PHE 60 HB2 0.14 0.11 -0.03 -0.04 3.15 3.33 1pg3A1 PHE 60 HB3 0.25 -0.04 -0.10 -0.04 3.06 3.13 1pg3A1 PHE 60 HD2 0.11 0.19 -0.34 -0.04 7.28 7.20 1pg3A1 PHE 60 HE2 0.26 0.10 -0.25 -0.04 7.38 7.44 1pg3A1 PHE 60 HZ 0.18 0.02 -0.31 -0.04 7.32 7.17 1pg3A1 ALA 61 H 0.08 0.04 -0.23 -0.55 8.40 7.74 1pg3A1 ALA 61 HA 0.09 0.06 0.38 -0.75 4.34 4.12 1pg3A1 ALA 61 HB3 0.04 0.06 0.03 -0.04 1.41 1.49 1pg3A1 PRO 62 HA 0.07 0.08 0.41 -0.51 4.44 4.49 1pg3A1 PRO 62 HB2 0.04 0.00 0.07 -0.04 2.28 2.35 1pg3A1 PRO 62 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 1pg3A1 PRO 62 HG2 0.06 0.04 0.11 -0.04 2.03 2.19 1pg3A1 PRO 62 HG3 0.09 0.02 0.19 -0.04 2.03 2.28 1pg3A1 PRO 62 HD2 0.05 0.10 0.17 -0.04 3.68 3.95 1pg3A1 PRO 62 HD3 0.09 0.11 0.25 -0.04 3.65 4.05 1pg3A1 GLY 63 H 0.04 0.15 0.10 -0.55 8.43 8.17 1pg3A1 GLY 63 HA2 0.03 -0.05 0.32 -0.51 4.01 3.80 1pg3A1 GLY 63 HA3 0.03 0.05 0.34 -0.51 4.01 3.92 1pg3A1 ASN 64 H 0.02 0.51 -0.74 -0.55 8.53 7.77 1pg3A1 ASN 64 HA 0.07 0.09 0.53 -0.75 4.76 4.69 1pg3A1 ASN 64 HB2 0.03 -0.00 -0.19 -0.04 2.88 2.68 1pg3A1 ASN 64 HB3 0.02 -0.07 0.07 -0.04 2.79 2.77 1pg3A1 ASN 64 HD21 0.02 -0.08 -0.11 -0.04 7.03 6.81 1pg3A1 ASN 64 HD22 0.03 0.16 -0.21 -0.04 7.74 7.68 1pg3A1 VAL 65 H 0.05 0.01 -0.06 -0.55 8.24 7.70 1pg3A1 VAL 65 HA -0.03 0.20 0.56 -0.75 4.13 4.10 1pg3A1 VAL 65 HB -0.05 -0.08 0.05 -0.04 2.12 2.00 1pg3A1 VAL 65 HG13 -0.23 0.02 -0.15 -0.04 0.97 0.58 1pg3A1 VAL 65 HG23 -0.79 -0.03 -0.07 -0.04 0.95 0.01 1pg3A1 SER 66 H 0.04 0.59 0.35 -0.55 8.46 8.89 1pg3A1 SER 66 HA 0.02 0.13 0.79 -0.75 4.49 4.68 1pg3A1 SER 66 HB2 -0.01 0.05 -0.24 -0.04 3.95 3.71 1pg3A1 SER 66 HB3 -0.04 -0.06 0.06 -0.04 3.93 3.84 1pg3A1 ILE 67 H 0.01 0.26 0.12 -0.55 8.25 8.09 1pg3A1 ILE 67 HA -0.06 0.08 1.07 -0.75 4.18 4.52 1pg3A1 ILE 67 HB 0.04 0.06 0.13 -0.04 1.89 2.08 1pg3A1 ILE 67 HG12 0.22 -0.04 -0.12 -0.04 1.49 1.50 1pg3A1 ILE 67 HG13 0.15 -0.16 -0.58 -0.04 1.21 0.57 1pg3A1 ILE 67 HG23 0.12 -0.01 -0.19 -0.04 0.93 0.81 1pg3A1 ILE 67 HD13 0.22 0.03 -0.10 -0.04 0.88 0.99 1pg3A1 LYS 68 H -0.24 0.39 0.11 -0.55 8.42 8.12 1pg3A1 LYS 68 HA 0.01 0.15 0.84 -0.75 4.32 4.57 1pg3A1 LYS 68 HB2 -0.16 0.09 0.08 -0.04 1.87 1.84 1pg3A1 LYS 68 HB3 -0.06 -0.09 0.01 -0.04 1.79 1.60 1pg3A1 LYS 68 HG2 -0.04 0.07 -0.07 -0.04 1.46 1.38 1pg3A1 LYS 68 HG3 -0.08 -0.08 -0.46 -0.04 1.46 0.80 1pg3A1 LYS 68 HD2 -0.09 0.02 -0.06 -0.04 1.69 1.53 1pg3A1 LYS 68 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.50 1pg3A1 LYS 68 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.88 1pg3A1 LYS 68 HE3 -0.07 -0.00 -0.07 -0.04 2.99 2.80 1pg3A1 TRP 69 H 0.16 0.26 0.12 -0.55 7.97 7.97 1pg3A1 TRP 69 HA -0.30 0.48 0.93 -0.75 4.62 4.97 1pg3A1 TRP 69 HB2 -0.09 -0.08 0.06 -0.04 3.23 3.08 1pg3A1 TRP 69 HB3 -0.58 0.03 -0.01 -0.04 3.23 2.63 1pg3A1 TRP 69 HD1 -0.19 0.00 -0.40 -0.04 7.22 6.58 1pg3A1 TRP 69 HE1 -0.29 0.01 -0.32 -0.04 10.20 9.56 1pg3A1 TRP 69 HE3 -0.71 0.01 -0.16 -0.04 7.59 6.70 1pg3A1 TRP 69 HZ2 -0.15 0.03 -0.54 -0.04 7.44 6.74 1pg3A1 TRP 69 HZ3 -0.08 0.01 -0.12 -0.04 7.13 6.90 1pg3A1 TRP 69 HH2 0.00 0.11 -0.07 -0.04 7.19 7.19 1pg3A1 TYR 70 H -0.33 0.48 0.23 -0.55 8.29 8.12 1pg3A1 TYR 70 HA -0.23 0.29 0.44 -0.75 4.56 4.31 1pg3A1 TYR 70 HB2 0.14 0.08 0.05 -0.04 3.06 3.29 1pg3A1 TYR 70 HB3 -0.58 -0.02 0.19 -0.04 2.98 2.53 1pg3A1 TYR 70 HD2 -0.96 -0.03 -0.16 -0.04 7.15 5.95 1pg3A1 TYR 70 HE2 -0.18 0.08 -0.11 -0.04 6.85 6.60 1pg3A1 GLU 71 H 0.01 0.08 -0.51 -0.55 8.60 7.64 1pg3A1 GLU 71 HA 0.12 0.04 0.23 -0.75 4.29 3.93 1pg3A1 GLU 71 HB2 0.02 0.04 0.02 -0.04 2.09 2.12 1pg3A1 GLU 71 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.88 1pg3A1 GLU 71 HG2 -0.03 -0.09 -0.09 -0.04 2.34 2.09 1pg3A1 GLU 71 HG3 0.00 0.03 -0.16 -0.04 2.34 2.17 1pg3A1 ASP 72 H 0.08 -0.03 -0.31 -0.55 8.40 7.58 1pg3A1 ASP 72 HA 0.08 0.22 0.87 -0.75 4.63 5.04 1pg3A1 ASP 72 HB2 0.05 0.11 0.11 -0.04 2.71 2.93 1pg3A1 ASP 72 HB3 0.03 0.01 0.05 -0.04 2.70 2.75 1pg3A1 GLY 73 H 0.18 0.47 -0.00 -0.55 8.43 8.53 1pg3A1 GLY 73 HA2 0.16 0.33 0.46 -0.51 4.01 4.45 1pg3A1 GLY 73 HA3 0.14 -0.05 0.23 -0.51 4.01 3.83 1pg3A1 THR 74 H 0.32 0.37 0.30 -0.55 8.28 8.72 1pg3A1 THR 74 HA 0.22 0.24 1.05 -0.75 4.39 5.15 1pg3A1 THR 74 HB 0.09 0.02 -0.10 -0.04 4.32 4.29 1pg3A1 THR 74 HG23 0.11 0.02 -0.19 -0.04 1.22 1.11 1pg3A1 LEU 75 H 0.03 0.81 0.38 -0.55 8.37 9.05 1pg3A1 LEU 75 HA -0.06 -0.03 0.62 -0.75 4.35 4.13 1pg3A1 LEU 75 HB2 -0.47 0.18 0.20 -0.04 1.64 1.51 1pg3A1 LEU 75 HB3 -0.59 0.05 -0.28 -0.04 1.64 0.78 1pg3A1 LEU 75 HG -0.31 -0.07 -0.47 -0.04 1.64 0.75 1pg3A1 LEU 75 HD13 -1.09 0.03 -0.19 -0.04 0.93 -0.36 1pg3A1 LEU 75 HD23 -0.19 0.02 -0.22 -0.04 0.89 0.46 1pg3A1 ASN 76 H -0.16 0.30 0.11 -0.55 8.53 8.23 1pg3A1 ASN 76 HA -0.06 0.23 0.89 -0.75 4.76 5.07 1pg3A1 ASN 76 HB2 -0.02 0.21 -0.15 -0.04 2.88 2.87 1pg3A1 ASN 76 HB3 -0.04 -0.11 0.11 -0.04 2.79 2.71 1pg3A1 ASN 76 HD21 0.03 0.30 0.28 -0.04 7.03 7.60 1pg3A1 ASN 76 HD22 0.02 0.36 0.16 -0.04 7.74 8.24 1pg3A1 LEU 77 H -0.08 0.30 0.07 -0.55 8.37 8.11 1pg3A1 LEU 77 HA -0.13 0.11 0.38 -0.75 4.35 3.96 1pg3A1 LEU 77 HB2 -0.14 0.05 0.07 -0.04 1.64 1.59 1pg3A1 LEU 77 HB3 -0.11 0.03 0.07 -0.04 1.64 1.58 1pg3A1 LEU 77 HG -0.20 0.01 -0.01 -0.04 1.64 1.40 1pg3A1 LEU 77 HD13 -0.55 0.02 -0.03 -0.04 0.93 0.33 1pg3A1 LEU 77 HD23 -0.16 -0.00 -0.34 -0.04 0.89 0.35 1pg3A1 ALA 78 H -0.02 0.18 -0.20 -0.55 8.40 7.82 1pg3A1 ALA 78 HA 0.05 0.11 0.37 -0.75 4.34 4.13 1pg3A1 ALA 78 HB3 0.04 0.05 0.03 -0.04 1.41 1.50 1pg3A1 ALA 79 H -0.01 0.14 -0.26 -0.55 8.40 7.74 1pg3A1 ALA 79 HA 0.04 -0.09 0.48 -0.75 4.34 4.02 1pg3A1 ALA 79 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 1pg3A1 ASN 80 H -0.07 0.33 -0.29 -0.55 8.53 7.96 1pg3A1 ASN 80 HA -0.15 0.06 0.54 -0.75 4.76 4.44 1pg3A1 ASN 80 HB2 -0.13 0.01 0.16 -0.04 2.88 2.89 1pg3A1 ASN 80 HB3 -0.10 0.08 0.00 -0.04 2.79 2.73 1pg3A1 ASN 80 HD21 -0.38 0.42 0.12 -0.04 7.03 7.15 1pg3A1 ASN 80 HD22 -0.26 0.00 -0.04 -0.04 7.74 7.40 1pg3A1 CYS 81 H 0.02 0.24 -0.28 -0.55 8.50 7.93 1pg3A1 CYS 81 HA 0.20 0.30 0.35 -0.75 4.58 4.68 1pg3A1 CYS 81 HB2 0.13 -0.04 -0.00 -0.04 2.97 3.01 1pg3A1 CYS 81 HB3 0.16 -0.05 -0.05 -0.04 2.97 2.99 1pg3A1 LEU 82 H 0.08 0.12 -0.32 -0.55 8.37 7.71 1pg3A1 LEU 82 HA 0.42 0.26 0.93 -0.75 4.35 5.21 1pg3A1 LEU 82 HB2 0.23 -0.10 0.14 -0.04 1.64 1.87 1pg3A1 LEU 82 HB3 0.32 -0.06 -0.02 -0.04 1.64 1.85 1pg3A1 LEU 82 HG 0.17 -0.03 -0.48 -0.04 1.64 1.26 1pg3A1 LEU 82 HD13 0.11 -0.03 -0.11 -0.04 0.93 0.85 1pg3A1 LEU 82 HD23 0.19 0.04 -0.11 -0.04 0.89 0.97 1pg3A1 ASP 83 H 0.14 0.17 0.16 -0.55 8.40 8.33 1pg3A1 ASP 83 HA -0.13 -0.00 0.41 -0.75 4.63 4.15 1pg3A1 ASP 83 HB2 -0.00 0.06 0.22 -0.04 2.71 2.95 1pg3A1 ASP 83 HB3 -0.00 0.01 0.08 -0.04 2.70 2.74 1pg3A1 ARG 84 H -0.17 0.62 -0.05 -0.55 8.46 8.30 1pg3A1 ARG 84 HA -0.13 -0.01 0.42 -0.75 4.34 3.87 1pg3A1 ARG 84 HB2 -0.18 -0.03 0.14 -0.04 1.90 1.79 1pg3A1 ARG 84 HB3 -0.17 -0.06 0.08 -0.04 1.80 1.61 1pg3A1 ARG 84 HG2 -0.42 0.12 0.06 -0.04 1.67 1.40 1pg3A1 ARG 84 HG3 -0.97 0.06 -0.30 -0.04 1.67 0.43 1pg3A1 ARG 84 HD2 -0.18 -0.04 0.00 -0.04 3.22 2.96 1pg3A1 ARG 84 HD3 -0.17 -0.19 0.05 -0.04 3.22 2.86 1pg3A1 HIS 85 H -0.15 0.56 -0.56 -0.55 8.41 7.71 1pg3A1 HIS 85 HA -0.14 0.18 0.85 -0.75 4.63 4.77 1pg3A1 HIS 85 HB2 -0.42 0.11 -0.04 -0.04 3.26 2.86 1pg3A1 HIS 85 HB3 -0.56 -0.05 0.04 -0.04 3.20 2.58 1pg3A1 HIS 85 HD2 -0.09 0.06 -0.45 -0.04 6.97 6.46 1pg3A1 HIS 85 HE1 -0.07 0.06 -0.15 -0.04 7.75 7.54 1pg3A1 LEU 86 H -0.06 0.44 -0.04 -0.55 8.37 8.16 1pg3A1 LEU 86 HA 0.01 -0.01 0.34 -0.75 4.35 3.93 1pg3A1 LEU 86 HB2 -0.11 0.10 0.18 -0.04 1.64 1.77 1pg3A1 LEU 86 HB3 -0.08 -0.05 -0.00 -0.04 1.64 1.47 1pg3A1 LEU 86 HG -0.19 0.09 -0.01 -0.04 1.64 1.49 1pg3A1 LEU 86 HD13 -0.59 -0.01 -0.00 -0.04 0.93 0.28 1pg3A1 LEU 86 HD23 0.06 -0.00 -0.26 -0.04 0.89 0.64 1pg3A1 GLN 87 H -0.04 0.22 -0.07 -0.55 8.47 8.04 1pg3A1 GLN 87 HA -0.01 0.03 0.35 -0.75 4.36 3.98 1pg3A1 GLN 87 HB2 -0.03 0.00 0.10 -0.04 2.15 2.18 1pg3A1 GLN 87 HB3 -0.02 0.05 0.03 -0.04 2.02 2.04 1pg3A1 GLN 87 HG2 -0.01 0.03 -0.18 -0.04 2.40 2.21 1pg3A1 GLN 87 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.36 1pg3A1 GLN 87 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1pg3A1 GLN 87 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 1pg3A1 GLU 88 H -0.01 0.13 -0.30 -0.55 8.60 7.87 1pg3A1 GLU 88 HA 0.01 0.20 1.00 -0.75 4.29 4.75 1pg3A1 GLU 88 HB2 0.01 0.05 0.04 -0.04 2.09 2.15 1pg3A1 GLU 88 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 1pg3A1 GLU 88 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1pg3A1 GLU 88 HG3 0.01 0.02 -0.08 -0.04 2.34 2.25 1pg3A1 ASN 89 H -0.01 0.43 -0.05 -0.55 8.53 8.35 1pg3A1 ASN 89 HA 0.02 0.10 0.90 -0.75 4.76 5.03 1pg3A1 ASN 89 HB2 -0.13 0.15 0.14 -0.04 2.88 3.00 1pg3A1 ASN 89 HB3 -0.04 -0.06 0.23 -0.04 2.79 2.88 1pg3A1 ASN 89 HD21 0.01 0.01 -0.12 -0.04 7.03 6.89 1pg3A1 ASN 89 HD22 -0.00 -0.03 -0.15 -0.04 7.74 7.52 1pg3A1 GLY 90 H 0.03 0.45 0.08 -0.55 8.43 8.44 1pg3A1 GLY 90 HA2 0.11 -0.01 0.40 -0.51 4.01 4.00 1pg3A1 GLY 90 HA3 0.05 0.09 0.39 -0.51 4.01 4.03 1pg3A1 ASP 91 H 0.06 0.15 -0.21 -0.55 8.40 7.84 1pg3A1 ASP 91 HA 0.07 0.03 0.59 -0.75 4.63 4.57 1pg3A1 ASP 91 HB2 0.05 0.06 -0.02 -0.04 2.71 2.76 1pg3A1 ASP 91 HB3 0.05 0.00 0.06 -0.04 2.70 2.76 1pg3A1 ARG 92 H 0.11 0.18 -0.39 -0.55 8.46 7.80 1pg3A1 ARG 92 HA 0.10 0.01 0.45 -0.75 4.34 4.15 1pg3A1 ARG 92 HB2 0.09 -0.06 0.12 -0.04 1.90 2.01 1pg3A1 ARG 92 HB3 0.17 0.24 0.14 -0.04 1.80 2.31 1pg3A1 ARG 92 HG2 0.24 0.21 -0.27 -0.04 1.67 1.80 1pg3A1 ARG 92 HG3 0.13 -0.12 0.06 -0.04 1.67 1.71 1pg3A1 ARG 92 HD2 0.06 0.10 0.05 -0.04 3.22 3.38 1pg3A1 ARG 92 HD3 0.15 0.03 0.04 -0.04 3.22 3.39 1pg3A1 THR 93 H 0.11 0.11 0.13 -0.55 8.28 8.09 1pg3A1 THR 93 HA 0.05 -0.06 0.32 -0.75 4.39 3.94 1pg3A1 THR 93 HB 0.09 0.05 0.03 -0.04 4.32 4.45 1pg3A1 THR 93 HG23 -0.01 -0.03 -0.35 -0.04 1.22 0.79 1pg3A1 ALA 94 H -0.15 0.51 0.44 -0.55 8.40 8.64 1pg3A1 ALA 94 HA -0.49 0.33 0.72 -0.75 4.34 4.14 1pg3A1 ALA 94 HB3 -0.93 -0.03 -0.00 -0.04 1.41 0.40 1pg3A1 ILE 95 H -0.15 0.36 0.26 -0.55 8.25 8.18 1pg3A1 ILE 95 HA -0.09 0.53 1.16 -0.75 4.18 5.03 1pg3A1 ILE 95 HB -0.10 -0.14 0.09 -0.04 1.89 1.70 1pg3A1 ILE 95 HG12 -0.07 0.20 -0.04 -0.04 1.49 1.53 1pg3A1 ILE 95 HG13 -0.15 -0.01 -0.37 -0.04 1.21 0.63 1pg3A1 ILE 95 HG23 -0.02 -0.03 -0.30 -0.04 0.93 0.54 1pg3A1 ILE 95 HD13 -0.09 -0.04 -0.09 -0.04 0.88 0.62 1pg3A1 ILE 96 H -0.13 0.70 0.26 -0.55 8.25 8.53 1pg3A1 ILE 96 HA -0.39 0.18 0.98 -0.75 4.18 4.20 1pg3A1 ILE 96 HB -0.33 -0.01 0.06 -0.04 1.89 1.57 1pg3A1 ILE 96 HG12 -0.51 -0.03 -0.06 -0.04 1.49 0.85 1pg3A1 ILE 96 HG13 -0.17 -0.00 -0.26 -0.04 1.21 0.73 1pg3A1 ILE 96 HG23 -0.96 -0.01 -0.18 -0.04 0.93 -0.25 1pg3A1 ILE 96 HD13 -0.15 0.02 -0.09 -0.04 0.88 0.61 1pg3A1 TRP 97 H -0.04 0.60 0.31 -0.55 7.97 8.30 1pg3A1 TRP 97 HA -0.16 0.35 1.10 -0.75 4.62 5.15 1pg3A1 TRP 97 HB2 -0.13 -0.04 -0.02 -0.04 3.23 3.00 1pg3A1 TRP 97 HB3 -0.12 -0.10 0.15 -0.04 3.23 3.12 1pg3A1 TRP 97 HD1 -0.09 0.04 -0.10 -0.04 7.22 7.03 1pg3A1 TRP 97 HE1 -0.11 0.55 0.14 -0.04 10.20 10.74 1pg3A1 TRP 97 HE3 -0.06 -0.05 -0.23 -0.04 7.59 7.22 1pg3A1 TRP 97 HZ2 -0.10 -0.01 0.01 -0.04 7.44 7.30 1pg3A1 TRP 97 HZ3 -0.04 0.01 -0.17 -0.04 7.13 6.89 1pg3A1 TRP 97 HH2 -0.06 -0.03 -0.01 -0.04 7.19 7.05 1pg3A1 GLU 98 H -0.56 0.56 0.24 -0.55 8.60 8.30 1pg3A1 GLU 98 HA -0.38 0.19 1.00 -0.75 4.29 4.34 1pg3A1 GLU 98 HB2 -0.23 0.04 -0.05 -0.04 2.09 1.80 1pg3A1 GLU 98 HB3 -0.18 -0.07 0.14 -0.04 1.99 1.83 1pg3A1 GLU 98 HG2 -0.22 -0.06 -0.04 -0.04 2.34 1.98 1pg3A1 GLU 98 HG3 0.06 0.13 -0.20 -0.04 2.34 2.29 1pg3A1 GLY 99 H -0.78 0.73 0.23 -0.55 8.43 8.08 1pg3A1 GLY 99 HA2 -1.28 -0.01 0.40 -0.51 4.01 2.61 1pg3A1 GLY 99 HA3 -0.63 0.04 0.34 -0.51 4.01 3.26 1pg3A1 ASP 100 H -0.16 0.14 0.15 -0.55 8.40 7.98 1pg3A1 ASP 100 HA -0.16 0.00 0.45 -0.75 4.63 4.17 1pg3A1 ASP 100 HB2 -0.16 0.19 -0.02 -0.04 2.71 2.67 1pg3A1 ASP 100 HB3 -0.07 0.01 -0.00 -0.04 2.70 2.59 1pg3A1 ASP 101 H -0.00 0.05 -0.23 -0.55 8.40 7.68 1pg3A1 ASP 101 HA 0.22 0.15 0.74 -0.75 4.63 4.98 1pg3A1 ASP 101 HB2 0.13 0.02 -0.00 -0.04 2.71 2.82 1pg3A1 ASP 101 HB3 0.06 -0.01 0.11 -0.04 2.70 2.82 1pg3A1 THR 102 H 0.07 0.19 0.10 -0.55 8.28 8.09 1pg3A1 THR 102 HA -0.01 0.18 0.23 -0.75 4.39 4.03 1pg3A1 THR 102 HB 0.00 0.03 0.11 -0.04 4.32 4.42 1pg3A1 THR 102 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 1pg3A1 SER 103 H 0.02 -0.01 -0.44 -0.55 8.46 7.49 1pg3A1 SER 103 HA 0.01 0.11 0.41 -0.75 4.49 4.27 1pg3A1 SER 103 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 1pg3A1 SER 103 HB3 0.02 -0.03 0.05 -0.04 3.93 3.92 1pg3A1 GLN 104 H -0.01 0.55 -0.39 -0.55 8.47 8.08 1pg3A1 GLN 104 HA 0.08 0.18 1.00 -0.75 4.36 4.87 1pg3A1 GLN 104 HB2 -0.02 -0.06 0.18 -0.04 2.15 2.21 1pg3A1 GLN 104 HB3 0.23 -0.01 0.03 -0.04 2.02 2.23 1pg3A1 GLN 104 HG2 0.06 -0.08 -0.12 -0.04 2.40 2.21 1pg3A1 GLN 104 HG3 0.11 -0.06 -0.00 -0.04 2.39 2.39 1pg3A1 GLN 104 HE21 0.05 0.03 -0.06 -0.04 6.97 6.94 1pg3A1 GLN 104 HE22 0.05 -0.10 -0.19 -0.04 7.69 7.41 1pg3A1 SER 105 H 0.14 0.30 0.24 -0.55 8.46 8.60 1pg3A1 SER 105 HA -0.00 0.15 0.72 -0.75 4.49 4.60 1pg3A1 SER 105 HB2 0.06 0.08 0.19 -0.04 3.95 4.24 1pg3A1 SER 105 HB3 0.03 0.08 -0.16 -0.04 3.93 3.83 1pg3A1 LYS 106 H 0.14 0.60 0.41 -0.55 8.42 9.01 1pg3A1 LYS 106 HA 0.18 0.15 0.77 -0.75 4.32 4.66 1pg3A1 LYS 106 HB2 0.27 -0.06 0.04 -0.04 1.87 2.08 1pg3A1 LYS 106 HB3 0.07 -0.01 -0.04 -0.04 1.79 1.78 1pg3A1 LYS 106 HG2 0.08 0.05 0.08 -0.04 1.46 1.63 1pg3A1 LYS 106 HG3 0.25 0.03 -0.33 -0.04 1.46 1.37 1pg3A1 LYS 106 HD2 -0.26 -0.06 -0.06 -0.04 1.69 1.27 1pg3A1 LYS 106 HD3 -0.10 -0.01 -0.04 -0.04 1.68 1.50 1pg3A1 LYS 106 HE2 -0.06 0.04 -0.01 -0.04 2.99 2.92 1pg3A1 LYS 106 HE3 -0.12 0.01 -0.04 -0.04 2.99 2.80 1pg3A1 HIS 107 H 0.18 0.22 0.11 -0.55 8.41 8.36 1pg3A1 HIS 107 HA -0.01 0.26 0.97 -0.75 4.63 5.09 1pg3A1 HIS 107 HB2 0.02 -0.04 0.17 -0.04 3.26 3.38 1pg3A1 HIS 107 HB3 0.01 0.03 0.04 -0.04 3.20 3.23 1pg3A1 HIS 107 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.91 1pg3A1 HIS 107 HE1 0.11 0.02 -0.10 -0.04 7.75 7.73 1pg3A1 ILE 108 H -0.03 0.68 0.22 -0.55 8.25 8.57 1pg3A1 ILE 108 HA 0.01 0.08 0.88 -0.75 4.18 4.40 1pg3A1 ILE 108 HB -0.07 0.02 0.22 -0.04 1.89 2.02 1pg3A1 ILE 108 HG12 -0.03 0.02 -0.06 -0.04 1.49 1.38 1pg3A1 ILE 108 HG13 -0.02 -0.04 -0.12 -0.04 1.21 0.98 1pg3A1 ILE 108 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.80 1pg3A1 ILE 108 HD13 -0.11 -0.00 -0.04 -0.04 0.88 0.68 1pg3A1 SER 109 H 0.03 0.12 0.21 -0.55 8.46 8.28 1pg3A1 SER 109 HA 0.03 0.20 0.54 -0.75 4.49 4.52 1pg3A1 SER 109 HB2 0.09 0.29 0.07 -0.04 3.95 4.36 1pg3A1 SER 109 HB3 0.06 0.06 0.07 -0.04 3.93 4.09 1pg3A1 TYR 110 H 0.22 0.77 0.21 -0.55 8.29 8.93 1pg3A1 TYR 110 HA 0.06 0.02 0.44 -0.75 4.56 4.32 1pg3A1 TYR 110 HB2 0.04 0.22 0.16 -0.04 3.06 3.44 1pg3A1 TYR 110 HB3 0.07 -0.08 -0.11 -0.04 2.98 2.82 1pg3A1 TYR 110 HD2 0.06 -0.00 -0.03 -0.04 7.15 7.13 1pg3A1 TYR 110 HE2 -0.00 0.28 -0.06 -0.04 6.85 7.03 1pg3A1 ARG 111 H 0.15 0.68 0.06 -0.55 8.46 8.79 1pg3A1 ARG 111 HA 0.10 0.05 0.39 -0.75 4.34 4.13 1pg3A1 ARG 111 HB2 0.07 -0.01 0.10 -0.04 1.90 2.02 1pg3A1 ARG 111 HB3 0.07 -0.01 0.04 -0.04 1.80 1.87 1pg3A1 ARG 111 HG2 0.07 -0.01 -0.13 -0.04 1.67 1.55 1pg3A1 ARG 111 HG3 0.07 -0.02 0.05 -0.04 1.67 1.73 1pg3A1 ARG 111 HD2 0.04 0.01 -0.06 -0.04 3.22 3.17 1pg3A1 ARG 111 HD3 0.04 0.00 -0.03 -0.04 3.22 3.19 1pg3A1 GLU 112 H 0.07 0.11 -0.32 -0.55 8.60 7.93 1pg3A1 GLU 112 HA 0.07 0.07 0.47 -0.75 4.29 4.14 1pg3A1 GLU 112 HB2 0.03 0.04 0.19 -0.04 2.09 2.30 1pg3A1 GLU 112 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 1pg3A1 GLU 112 HG2 0.04 0.03 0.04 -0.04 2.34 2.41 1pg3A1 GLU 112 HG3 0.05 -0.01 0.07 -0.04 2.34 2.41 1pg3A1 LEU 113 H 0.02 0.76 -0.03 -0.55 8.37 8.58 1pg3A1 LEU 113 HA -0.00 -0.06 0.31 -0.75 4.35 3.84 1pg3A1 LEU 113 HB2 -0.08 0.00 0.02 -0.04 1.64 1.53 1pg3A1 LEU 113 HB3 -0.02 0.15 0.08 -0.04 1.64 1.81 1pg3A1 LEU 113 HG 0.01 -0.01 -0.22 -0.04 1.64 1.37 1pg3A1 LEU 113 HD13 -0.05 -0.04 -0.08 -0.04 0.93 0.72 1pg3A1 LEU 113 HD23 -0.12 0.03 -0.10 -0.04 0.89 0.66 1pg3A1 HIS 114 H 0.19 0.69 -0.25 -0.55 8.41 8.49 1pg3A1 HIS 114 HA 0.07 -0.02 0.36 -0.75 4.63 4.28 1pg3A1 HIS 114 HB2 0.11 -0.00 0.02 -0.04 3.26 3.35 1pg3A1 HIS 114 HB3 0.08 0.13 0.14 -0.04 3.20 3.51 1pg3A1 HIS 114 HD2 0.06 -0.12 -0.01 -0.04 6.97 6.86 1pg3A1 HIS 114 HE1 0.05 0.02 -0.01 -0.04 7.75 7.77 1pg3A1 ARG 115 H 0.16 0.52 -0.14 -0.55 8.46 8.44 1pg3A1 ARG 115 HA 0.01 0.07 0.44 -0.75 4.34 4.11 1pg3A1 ARG 115 HB2 0.12 0.09 0.20 -0.04 1.90 2.26 1pg3A1 ARG 115 HB3 0.06 0.05 0.20 -0.04 1.80 2.06 1pg3A1 ARG 115 HG2 0.04 -0.03 -0.10 -0.04 1.67 1.53 1pg3A1 ARG 115 HG3 0.06 0.02 0.10 -0.04 1.67 1.82 1pg3A1 ARG 115 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 1pg3A1 ARG 115 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 1pg3A1 ASP 116 H 0.04 0.60 -0.11 -0.55 8.40 8.37 1pg3A1 ASP 116 HA 0.05 0.04 0.44 -0.75 4.63 4.40 1pg3A1 ASP 116 HB2 0.03 0.11 0.08 -0.04 2.71 2.89 1pg3A1 ASP 116 HB3 0.09 -0.10 -0.06 -0.04 2.70 2.58 1pg3A1 VAL 117 H -0.01 0.65 -0.14 -0.55 8.24 8.19 1pg3A1 VAL 117 HA 0.06 -0.01 0.43 -0.75 4.13 3.86 1pg3A1 VAL 117 HB -0.04 0.12 0.11 -0.04 2.12 2.27 1pg3A1 VAL 117 HG13 0.00 -0.02 -0.27 -0.04 0.97 0.64 1pg3A1 VAL 117 HG23 0.03 0.04 -0.01 -0.04 0.95 0.97 1pg3A1 CYS 118 H -0.14 0.64 -0.17 -0.55 8.50 8.28 1pg3A1 CYS 118 HA -0.14 -0.01 0.35 -0.75 4.58 4.03 1pg3A1 CYS 118 HB2 -0.13 0.18 0.18 -0.04 2.97 3.17 1pg3A1 CYS 118 HB3 -0.02 -0.07 -0.28 -0.04 2.97 2.55 1pg3A1 ARG 119 H -0.02 0.53 -0.10 -0.55 8.46 8.32 1pg3A1 ARG 119 HA -0.03 0.28 0.25 -0.75 4.34 4.09 1pg3A1 ARG 119 HB2 0.02 -0.02 0.11 -0.04 1.90 1.98 1pg3A1 ARG 119 HB3 -0.01 0.02 -0.06 -0.04 1.80 1.71 1pg3A1 ARG 119 HG2 0.00 -0.02 -0.70 -0.04 1.67 0.92 1pg3A1 ARG 119 HG3 0.01 0.05 -0.03 -0.04 1.67 1.66 1pg3A1 ARG 119 HD2 0.01 0.35 0.00 -0.04 3.22 3.53 1pg3A1 ARG 119 HD3 0.02 -0.07 -0.06 -0.04 3.22 3.07 1pg3A1 PHE 120 H 0.08 0.62 -0.23 -0.55 8.34 8.26 1pg3A1 PHE 120 HA -0.27 -0.01 0.43 -0.75 4.62 4.02 1pg3A1 PHE 120 HB2 -0.15 0.06 0.05 -0.04 3.15 3.07 1pg3A1 PHE 120 HB3 -0.12 0.10 -0.00 -0.04 3.06 2.99 1pg3A1 PHE 120 HD2 -0.49 0.04 -0.09 -0.04 7.28 6.70 1pg3A1 PHE 120 HE2 -0.72 -0.01 -0.06 -0.04 7.38 6.55 1pg3A1 PHE 120 HZ -0.26 -0.02 -0.09 -0.04 7.32 6.91 1pg3A1 ALA 121 H -0.09 0.60 -0.24 -0.55 8.40 8.12 1pg3A1 ALA 121 HA -0.21 -0.01 0.38 -0.75 4.34 3.75 1pg3A1 ALA 121 HB3 -0.45 0.04 0.08 -0.04 1.41 1.04 1pg3A1 ASN 122 H -0.15 0.60 -0.18 -0.55 8.53 8.25 1pg3A1 ASN 122 HA -0.05 0.00 0.41 -0.75 4.76 4.37 1pg3A1 ASN 122 HB2 -0.06 0.19 0.15 -0.04 2.88 3.11 1pg3A1 ASN 122 HB3 -0.04 -0.12 0.07 -0.04 2.79 2.67 1pg3A1 ASN 122 HD21 0.09 0.21 -0.23 -0.04 7.03 7.06 1pg3A1 ASN 122 HD22 0.01 0.61 0.04 -0.04 7.74 8.36 1pg3A1 THR 123 H -0.26 0.35 -0.43 -0.55 8.28 7.39 1pg3A1 THR 123 HA -0.22 0.03 0.32 -0.75 4.39 3.76 1pg3A1 THR 123 HB -0.77 0.17 0.15 -0.04 4.32 3.83 1pg3A1 THR 123 HG23 -0.47 -0.04 -0.24 -0.04 1.22 0.43 1pg3A1 LEU 124 H -0.47 0.58 -0.15 -0.55 8.37 7.78 1pg3A1 LEU 124 HA -0.30 -0.02 0.34 -0.75 4.35 3.62 1pg3A1 LEU 124 HB2 -0.21 0.17 0.09 -0.04 1.64 1.65 1pg3A1 LEU 124 HB3 -0.16 -0.07 -0.05 -0.04 1.64 1.31 1pg3A1 LEU 124 HG -0.74 0.29 0.03 -0.04 1.64 1.18 1pg3A1 LEU 124 HD13 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1pg3A1 LEU 124 HD23 -0.33 -0.04 -0.10 -0.04 0.89 0.38 1pg3A1 LEU 125 H -0.16 0.52 -0.13 -0.55 8.37 8.06 1pg3A1 LEU 125 HA -0.06 0.25 0.44 -0.75 4.35 4.22 1pg3A1 LEU 125 HB2 -0.05 0.05 0.16 -0.04 1.64 1.76 1pg3A1 LEU 125 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.55 1pg3A1 LEU 125 HG -0.07 0.13 0.06 -0.04 1.64 1.72 1pg3A1 LEU 125 HD13 0.12 -0.03 -0.05 -0.04 0.93 0.93 1pg3A1 LEU 125 HD23 -0.00 0.06 0.05 -0.04 0.89 0.96 1pg3A1 ASP 126 H -0.11 0.70 -0.09 -0.55 8.40 8.35 1pg3A1 ASP 126 HA -0.06 -0.01 0.39 -0.75 4.63 4.20 1pg3A1 ASP 126 HB2 -0.11 0.08 0.07 -0.04 2.71 2.71 1pg3A1 ASP 126 HB3 -0.07 -0.08 0.07 -0.04 2.70 2.57 1pg3A1 LEU 127 H -0.14 0.32 -0.57 -0.55 8.37 7.43 1pg3A1 LEU 127 HA -0.13 0.04 0.55 -0.75 4.35 4.06 1pg3A1 LEU 127 HB2 -0.20 0.13 0.09 -0.04 1.64 1.62 1pg3A1 LEU 127 HB3 -0.14 -0.01 0.02 -0.04 1.64 1.47 1pg3A1 LEU 127 HG -0.22 0.01 0.04 -0.04 1.64 1.43 1pg3A1 LEU 127 HD13 -0.35 0.00 -0.01 -0.04 0.93 0.53 1pg3A1 LEU 127 HD23 -0.22 -0.04 -0.09 -0.04 0.89 0.51 1pg3A1 GLY 128 H -0.07 0.39 -0.26 -0.55 8.43 7.96 1pg3A1 GLY 128 HA2 -0.03 0.01 0.24 -0.51 4.01 3.72 1pg3A1 GLY 128 HA3 -0.01 0.13 0.85 -0.51 4.01 4.47 1pg3A1 ILE 129 H -0.06 0.50 0.07 -0.55 8.25 8.20 1pg3A1 ILE 129 HA -0.02 0.02 0.45 -0.75 4.18 3.87 1pg3A1 ILE 129 HB -0.08 -0.08 -0.22 -0.04 1.89 1.48 1pg3A1 ILE 129 HG12 -0.08 0.13 -0.03 -0.04 1.49 1.48 1pg3A1 ILE 129 HG13 -0.08 -0.09 -0.08 -0.04 1.21 0.92 1pg3A1 ILE 129 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 1pg3A1 ILE 129 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.66 1pg3A1 LYS 130 H -0.01 0.13 0.18 -0.55 8.42 8.17 1pg3A1 LYS 130 HA -0.01 0.20 0.86 -0.75 4.32 4.62 1pg3A1 LYS 130 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 1pg3A1 LYS 130 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 1pg3A1 LYS 130 HG2 -0.00 -0.00 -0.06 -0.04 1.46 1.35 1pg3A1 LYS 130 HG3 -0.01 0.15 -0.38 -0.04 1.46 1.18 1pg3A1 LYS 130 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 1pg3A1 LYS 130 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1pg3A1 LYS 130 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 1pg3A1 LYS 130 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 1pg3A1 LYS 131 H 0.01 0.10 0.14 -0.55 8.42 8.12 1pg3A1 LYS 131 HA 0.01 0.10 0.14 -0.75 4.32 3.81 1pg3A1 LYS 131 HB2 0.01 0.16 0.22 -0.04 1.87 2.23 1pg3A1 LYS 131 HB3 0.01 -0.10 0.19 -0.04 1.79 1.84 1pg3A1 LYS 131 HG2 0.01 -0.04 -0.17 -0.04 1.46 1.22 1pg3A1 LYS 131 HG3 0.01 0.11 0.17 -0.04 1.46 1.72 1pg3A1 LYS 131 HD2 0.02 0.06 0.06 -0.04 1.69 1.78 1pg3A1 LYS 131 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 1pg3A1 LYS 131 HE2 0.01 -0.04 0.05 -0.04 2.99 2.97 1pg3A1 LYS 131 HE3 0.01 0.03 0.10 -0.04 2.99 3.09 1pg3A1 GLY 132 H 0.01 0.51 0.32 -0.55 8.43 8.73 1pg3A1 GLY 132 HA2 0.02 -0.01 0.45 -0.51 4.01 3.96 1pg3A1 GLY 132 HA3 0.02 0.11 0.80 -0.51 4.01 4.44 1pg3A1 ASP 133 H 0.02 0.53 -0.14 -0.55 8.40 8.26 1pg3A1 ASP 133 HA 0.03 0.09 0.56 -0.75 4.63 4.55 1pg3A1 ASP 133 HB2 0.01 0.03 0.11 -0.04 2.71 2.81 1pg3A1 ASP 133 HB3 0.01 -0.02 0.05 -0.04 2.70 2.69 1pg3A1 VAL 134 H 0.01 0.19 0.22 -0.55 8.24 8.11 1pg3A1 VAL 134 HA -0.00 0.53 0.91 -0.75 4.13 4.81 1pg3A1 VAL 134 HB -0.05 0.04 0.02 -0.04 2.12 2.10 1pg3A1 VAL 134 HG13 -0.11 -0.04 -0.22 -0.04 0.97 0.57 1pg3A1 VAL 134 HG23 -0.11 0.01 -0.03 -0.04 0.95 0.78 1pg3A1 VAL 135 H 0.05 0.60 0.21 -0.55 8.24 8.55 1pg3A1 VAL 135 HA 0.03 0.11 0.96 -0.75 4.13 4.48 1pg3A1 VAL 135 HB 0.10 -0.03 -0.01 -0.04 2.12 2.14 1pg3A1 VAL 135 HG13 0.08 -0.01 -0.28 -0.04 0.97 0.72 1pg3A1 VAL 135 HG23 0.03 0.02 -0.29 -0.04 0.95 0.67 1pg3A1 ALA 136 H 0.02 0.53 0.27 -0.55 8.40 8.68 1pg3A1 ALA 136 HA 0.06 0.23 0.67 -0.75 4.34 4.54 1pg3A1 ALA 136 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 1pg3A1 ILE 137 H 0.07 0.70 0.22 -0.55 8.25 8.70 1pg3A1 ILE 137 HA 0.07 0.20 1.02 -0.75 4.18 4.72 1pg3A1 ILE 137 HB -0.01 -0.10 0.10 -0.04 1.89 1.85 1pg3A1 ILE 137 HG12 0.07 0.04 -0.27 -0.04 1.49 1.28 1pg3A1 ILE 137 HG13 0.07 0.11 -0.44 -0.04 1.21 0.91 1pg3A1 ILE 137 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1pg3A1 ILE 137 HD13 -0.11 -0.00 -0.17 -0.04 0.88 0.56 1pg3A1 TYR 138 H 0.13 0.69 0.14 -0.55 8.29 8.70 1pg3A1 TYR 138 HA -0.05 0.33 0.83 -0.75 4.56 4.92 1pg3A1 TYR 138 HB2 -0.04 -0.00 -0.07 -0.04 3.06 2.91 1pg3A1 TYR 138 HB3 -0.04 -0.06 0.15 -0.04 2.98 2.98 1pg3A1 TYR 138 HD2 -0.05 0.04 -0.07 -0.04 7.15 7.04 1pg3A1 TYR 138 HE2 -0.04 0.06 -0.01 -0.04 6.85 6.82 1pg3A1 MET 139 H -0.08 0.25 -0.04 -0.55 8.47 8.06 1pg3A1 MET 139 HA -0.17 0.11 0.96 -0.75 4.52 4.67 1pg3A1 MET 139 HB2 -0.11 -0.00 -0.04 -0.04 2.15 1.95 1pg3A1 MET 139 HB3 -0.16 0.04 -0.02 -0.04 2.03 1.84 1pg3A1 MET 139 HG2 -0.02 0.11 -0.50 -0.04 2.63 2.18 1pg3A1 MET 139 HG3 -0.07 0.01 -0.19 -0.04 2.56 2.27 1pg3A1 MET 139 HE3 -0.37 -0.00 -0.29 -0.04 2.10 1.40 1pg3A1 PRO 140 HA -0.17 0.12 0.57 -0.51 4.44 4.45 1pg3A1 PRO 140 HB2 -0.10 0.04 0.13 -0.04 2.28 2.30 1pg3A1 PRO 140 HB3 -0.17 0.02 0.08 -0.04 2.02 1.90 1pg3A1 PRO 140 HG2 -0.15 0.01 -0.15 -0.04 2.03 1.70 1pg3A1 PRO 140 HG3 -0.14 0.07 0.01 -0.04 2.03 1.92 1pg3A1 PRO 140 HD2 -0.18 0.07 0.13 -0.04 3.68 3.66 1pg3A1 PRO 140 HD3 -0.19 0.14 0.10 -0.04 3.65 3.67 1pg3A1 MET 141 H -0.05 0.21 0.15 -0.55 8.47 8.24 1pg3A1 MET 141 HA 0.00 0.09 0.57 -0.75 4.52 4.43 1pg3A1 MET 141 HB2 0.01 0.09 0.36 -0.04 2.15 2.56 1pg3A1 MET 141 HB3 0.10 0.12 0.00 -0.04 2.03 2.21 1pg3A1 MET 141 HG2 0.02 -0.18 0.09 -0.04 2.63 2.53 1pg3A1 MET 141 HG3 0.06 0.22 0.13 -0.04 2.56 2.92 1pg3A1 MET 141 HE3 0.17 0.10 -0.00 -0.04 2.10 2.32 1pg3A1 VAL 142 H -0.11 0.47 0.15 -0.55 8.24 8.21 1pg3A1 VAL 142 HA -0.30 0.27 0.73 -0.75 4.13 4.07 1pg3A1 VAL 142 HB -0.57 -0.05 -0.01 -0.04 2.12 1.45 1pg3A1 VAL 142 HG13 -0.18 0.01 -0.21 -0.04 0.97 0.55 1pg3A1 VAL 142 HG23 -0.29 -0.03 -0.16 -0.04 0.95 0.42 1pg3A1 PRO 143 HA -0.21 0.13 0.34 -0.51 4.44 4.18 1pg3A1 PRO 143 HB2 -0.38 -0.01 0.02 -0.04 2.28 1.86 1pg3A1 PRO 143 HB3 -0.23 0.09 0.02 -0.04 2.02 1.86 1pg3A1 PRO 143 HG2 -0.60 0.07 0.02 -0.04 2.03 1.49 1pg3A1 PRO 143 HG3 -0.37 0.11 0.01 -0.04 2.03 1.75 1pg3A1 PRO 143 HD2 -1.01 0.07 0.13 -0.04 3.68 2.82 1pg3A1 PRO 143 HD3 -1.94 0.22 0.15 -0.04 3.65 2.04 1pg3A1 GLU 144 H -0.52 0.14 -0.27 -0.55 8.60 7.41 1pg3A1 GLU 144 HA -0.47 0.07 0.26 -0.75 4.29 3.40 1pg3A1 GLU 144 HB2 -0.74 -0.01 -0.08 -0.04 2.09 1.21 1pg3A1 GLU 144 HB3 -1.63 0.04 -0.08 -0.04 1.99 0.28 1pg3A1 GLU 144 HG2 -1.36 -0.03 -0.05 -0.04 2.34 0.86 1pg3A1 GLU 144 HG3 -1.22 0.06 -0.03 -0.04 2.34 1.10 1pg3A1 ALA 145 H -0.30 0.50 -0.44 -0.55 8.40 7.61 1pg3A1 ALA 145 HA -0.18 0.04 0.40 -0.75 4.34 3.84 1pg3A1 ALA 145 HB3 -0.16 0.03 0.03 -0.04 1.41 1.27 1pg3A1 ALA 146 H -0.17 0.36 -0.05 -0.55 8.40 7.99 1pg3A1 ALA 146 HA -0.17 0.05 0.41 -0.75 4.34 3.88 1pg3A1 ALA 146 HB3 -0.11 0.04 0.02 -0.04 1.41 1.32 1pg3A1 VAL 147 H -0.12 0.37 -0.23 -0.55 8.24 7.71 1pg3A1 VAL 147 HA -0.01 0.08 0.35 -0.75 4.13 3.80 1pg3A1 VAL 147 HB 0.02 0.02 0.03 -0.04 2.12 2.14 1pg3A1 VAL 147 HG13 0.04 -0.00 -0.30 -0.04 0.97 0.67 1pg3A1 VAL 147 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.77 1pg3A1 ALA 148 H -0.05 0.50 -0.25 -0.55 8.40 8.06 1pg3A1 ALA 148 HA 0.03 0.04 0.34 -0.75 4.34 4.00 1pg3A1 ALA 148 HB3 0.09 0.02 0.03 -0.04 1.41 1.51 1pg3A1 MET 149 H -0.09 0.45 -0.21 -0.55 8.47 8.07 1pg3A1 MET 149 HA -0.14 0.05 0.41 -0.75 4.52 4.08 1pg3A1 MET 149 HB2 -0.21 0.05 0.13 -0.04 2.15 2.08 1pg3A1 MET 149 HB3 -0.22 -0.01 -0.03 -0.04 2.03 1.73 1pg3A1 MET 149 HG2 -0.98 -0.04 -0.01 -0.04 2.63 1.57 1pg3A1 MET 149 HG3 -0.33 0.03 0.02 -0.04 2.56 2.23 1pg3A1 MET 149 HE3 -0.97 -0.00 -0.04 -0.04 2.10 1.05 1pg3A1 LEU 150 H 0.03 0.61 -0.16 -0.55 8.37 8.30 1pg3A1 LEU 150 HA 0.18 0.01 0.39 -0.75 4.35 4.18 1pg3A1 LEU 150 HB2 0.06 0.08 0.11 -0.04 1.64 1.85 1pg3A1 LEU 150 HB3 0.08 -0.07 -0.04 -0.04 1.64 1.58 1pg3A1 LEU 150 HG 0.07 0.04 0.02 -0.04 1.64 1.73 1pg3A1 LEU 150 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 1pg3A1 LEU 150 HD23 0.25 -0.01 -0.10 -0.04 0.89 0.99 1pg3A1 ALA 151 H 0.11 0.58 -0.21 -0.55 8.40 8.33 1pg3A1 ALA 151 HA 0.01 0.03 0.39 -0.75 4.34 4.02 1pg3A1 ALA 151 HB3 0.22 0.02 -0.03 -0.04 1.41 1.59 1pg3A1 CYS 152 H 0.14 0.50 -0.23 -0.55 8.50 8.36 1pg3A1 CYS 152 HA 0.06 -0.02 0.31 -0.75 4.58 4.18 1pg3A1 CYS 152 HB2 0.23 0.08 0.17 -0.04 2.97 3.41 1pg3A1 CYS 152 HB3 0.17 0.21 -0.08 -0.04 2.97 3.23 1pg3A1 ALA 153 H 0.16 0.46 -0.16 -0.55 8.40 8.32 1pg3A1 ALA 153 HA 0.05 0.14 0.45 -0.75 4.34 4.23 1pg3A1 ALA 153 HB3 0.06 -0.01 0.10 -0.04 1.41 1.53 1pg3A1 ARG 154 H 0.04 0.59 -0.23 -0.55 8.46 8.31 1pg3A1 ARG 154 HA 0.02 -0.21 0.41 -0.75 4.34 3.80 1pg3A1 ARG 154 HB2 0.00 0.08 0.11 -0.04 1.90 2.05 1pg3A1 ARG 154 HB3 -0.07 0.19 0.11 -0.04 1.80 1.99 1pg3A1 ARG 154 HG2 0.07 0.00 -0.10 -0.04 1.67 1.61 1pg3A1 ARG 154 HG3 0.05 -0.17 0.01 -0.04 1.67 1.51 1pg3A1 ARG 154 HD2 -0.07 -0.02 -0.17 -0.04 3.22 2.92 1pg3A1 ARG 154 HD3 -0.35 0.05 -0.13 -0.04 3.22 2.76 1pg3A1 ILE 155 H -0.00 0.41 -0.27 -0.55 8.25 7.83 1pg3A1 ILE 155 HA 0.05 0.15 0.85 -0.75 4.18 4.48 1pg3A1 ILE 155 HB 0.01 -0.05 0.10 -0.04 1.89 1.92 1pg3A1 ILE 155 HG12 -0.02 0.23 0.09 -0.04 1.49 1.74 1pg3A1 ILE 155 HG13 -0.00 -0.09 -0.24 -0.04 1.21 0.84 1pg3A1 ILE 155 HG23 -0.07 0.01 -0.07 -0.04 0.93 0.76 1pg3A1 ILE 155 HD13 -0.06 0.00 -0.14 -0.04 0.88 0.64 1pg3A1 GLY 156 H 0.02 0.38 -0.32 -0.55 8.43 7.96 1pg3A1 GLY 156 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 1pg3A1 GLY 156 HA3 0.01 0.01 0.60 -0.51 4.01 4.12 1pg3A1 ALA 157 H 0.02 0.47 -0.07 -0.55 8.40 8.28 1pg3A1 ALA 157 HA 0.02 -0.04 0.69 -0.75 4.34 4.25 1pg3A1 ALA 157 HB3 0.02 -0.02 -0.08 -0.04 1.41 1.29 1pg3A1 VAL 158 H 0.01 0.33 0.09 -0.55 8.24 8.13 1pg3A1 VAL 158 HA -0.04 0.30 0.38 -0.75 4.13 4.02 1pg3A1 VAL 158 HB -0.01 -0.00 -0.03 -0.04 2.12 2.04 1pg3A1 VAL 158 HG13 -0.05 -0.04 -0.41 -0.04 0.97 0.43 1pg3A1 VAL 158 HG23 0.00 0.04 -0.13 -0.04 0.95 0.83 1pg3A1 HIS 159 H -0.17 0.36 0.33 -0.55 8.41 8.38 1pg3A1 HIS 159 HA 0.05 0.10 0.89 -0.75 4.63 4.91 1pg3A1 HIS 159 HB2 0.06 -0.03 0.05 -0.04 3.26 3.29 1pg3A1 HIS 159 HB3 0.07 0.04 0.05 -0.04 3.20 3.32 1pg3A1 HIS 159 HD2 0.11 0.13 0.12 -0.04 6.97 7.29 1pg3A1 HIS 159 HE1 -0.47 -0.04 -0.04 -0.04 7.75 7.16 1pg3A1 SER 160 H 0.17 0.82 0.20 -0.55 8.46 9.10 1pg3A1 SER 160 HA 0.22 0.30 0.99 -0.75 4.49 5.25 1pg3A1 SER 160 HB2 0.04 0.03 -0.17 -0.04 3.95 3.81 1pg3A1 SER 160 HB3 0.08 -0.09 0.01 -0.04 3.93 3.88 1pg3A1 VAL 161 H 0.32 0.21 0.06 -0.55 8.24 8.27 1pg3A1 VAL 161 HA 0.07 0.08 0.72 -0.75 4.13 4.25 1pg3A1 VAL 161 HB 0.29 0.02 0.11 -0.04 2.12 2.50 1pg3A1 VAL 161 HG13 0.04 0.01 -0.19 -0.04 0.97 0.78 1pg3A1 VAL 161 HG23 -0.25 -0.00 -0.02 -0.04 0.95 0.64 1pg3A1 ILE 162 H 0.10 1.01 0.47 -0.55 8.25 9.28 1pg3A1 ILE 162 HA 0.08 0.12 0.98 -0.75 4.18 4.60 1pg3A1 ILE 162 HB 0.17 -0.04 0.07 -0.04 1.89 2.04 1pg3A1 ILE 162 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.31 1pg3A1 ILE 162 HG13 0.06 0.11 -0.35 -0.04 1.21 0.98 1pg3A1 ILE 162 HG23 -0.00 0.03 -0.11 -0.04 0.93 0.80 1pg3A1 ILE 162 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.63 1pg3A1 PHE 163 H 0.18 0.21 0.14 -0.55 8.34 8.31 1pg3A1 PHE 163 HA -0.30 -0.06 0.43 -0.75 4.62 3.95 1pg3A1 PHE 163 HB2 -1.21 0.10 0.08 -0.04 3.15 2.08 1pg3A1 PHE 163 HB3 -0.02 0.05 0.12 -0.04 3.06 3.18 1pg3A1 PHE 163 HD2 -0.48 0.01 -0.02 -0.04 7.28 6.75 1pg3A1 PHE 163 HE2 -0.05 0.05 -0.01 -0.04 7.38 7.33 1pg3A1 PHE 163 HZ 0.12 0.08 -0.02 -0.04 7.32 7.45 1pg3A1 GLY 164 H -0.53 0.10 0.20 -0.55 8.43 7.66 1pg3A1 GLY 164 HA2 -0.77 0.14 0.32 -0.51 4.01 3.19 1pg3A1 GLY 164 HA3 -0.62 -0.04 0.27 -0.51 4.01 3.11 1pg3A1 GLY 165 H -2.00 -0.07 -0.54 -0.55 8.43 5.27 1pg3A1 GLY 165 HA2 -0.36 0.12 0.46 -0.51 4.01 3.72 1pg3A1 GLY 165 HA3 -0.52 -0.08 0.24 -0.51 4.01 3.14 1pg3A1 PHE 166 H 0.10 0.46 -0.27 -0.55 8.34 8.08 1pg3A1 PHE 166 HA 0.07 0.13 0.73 -0.75 4.62 4.79 1pg3A1 PHE 166 HB2 0.10 0.09 0.03 -0.04 3.15 3.32 1pg3A1 PHE 166 HB3 0.01 -0.00 -0.04 -0.04 3.06 2.99 1pg3A1 PHE 166 HD2 0.11 0.15 0.08 -0.04 7.28 7.58 1pg3A1 PHE 166 HE2 0.17 -0.05 0.02 -0.04 7.38 7.48 1pg3A1 PHE 166 HZ 0.38 -0.01 0.02 -0.04 7.32 7.67 1pg3A1 SER 167 H 0.14 0.47 0.15 -0.55 8.46 8.67 1pg3A1 SER 167 HA 0.03 0.13 0.43 -0.75 4.49 4.32 1pg3A1 SER 167 HB2 -0.04 0.05 0.09 -0.04 3.95 4.01 1pg3A1 SER 167 HB3 -0.01 0.16 -0.16 -0.04 3.93 3.87 1pg3A1 PRO 168 HA -0.12 0.11 0.43 -0.51 4.44 4.35 1pg3A1 PRO 168 HB2 -0.07 0.04 0.05 -0.04 2.28 2.25 1pg3A1 PRO 168 HB3 -0.07 0.05 0.06 -0.04 2.02 2.01 1pg3A1 PRO 168 HG2 -0.04 0.03 0.09 -0.04 2.03 2.07 1pg3A1 PRO 168 HG3 -0.03 -0.02 0.14 -0.04 2.03 2.08 1pg3A1 PRO 168 HD2 -0.05 0.18 0.23 -0.04 3.68 3.99 1pg3A1 PRO 168 HD3 -0.01 0.15 0.20 -0.04 3.65 3.95 1pg3A1 GLU 169 H -0.09 0.27 -0.10 -0.55 8.60 8.13 1pg3A1 GLU 169 HA -0.10 0.04 0.40 -0.75 4.29 3.88 1pg3A1 GLU 169 HB2 -0.14 0.01 0.15 -0.04 2.09 2.07 1pg3A1 GLU 169 HB3 -0.11 0.16 0.15 -0.04 1.99 2.15 1pg3A1 GLU 169 HG2 -0.14 0.01 0.08 -0.04 2.34 2.25 1pg3A1 GLU 169 HG3 -0.08 -0.02 -0.13 -0.04 2.34 2.07 1pg3A1 ALA 170 H -0.03 0.11 -0.34 -0.55 8.40 7.60 1pg3A1 ALA 170 HA -0.06 0.03 0.42 -0.75 4.34 3.97 1pg3A1 ALA 170 HB3 0.15 0.03 0.12 -0.04 1.41 1.67 1pg3A1 VAL 171 H -0.12 0.56 -0.31 -0.55 8.24 7.83 1pg3A1 VAL 171 HA -0.26 -0.01 0.38 -0.75 4.13 3.49 1pg3A1 VAL 171 HB -0.26 0.15 0.11 -0.04 2.12 2.08 1pg3A1 VAL 171 HG13 -0.37 -0.03 -0.17 -0.04 0.97 0.35 1pg3A1 VAL 171 HG23 -0.54 0.07 -0.16 -0.04 0.95 0.28 1pg3A1 ALA 172 H -0.15 0.64 -0.06 -0.55 8.40 8.29 1pg3A1 ALA 172 HA -0.13 0.00 0.41 -0.75 4.34 3.86 1pg3A1 ALA 172 HB3 -0.10 0.04 0.17 -0.04 1.41 1.48 1pg3A1 GLY 173 H -0.14 0.54 -0.18 -0.55 8.43 8.11 1pg3A1 GLY 173 HA2 -0.11 -0.01 0.36 -0.51 4.01 3.74 1pg3A1 GLY 173 HA3 -0.15 0.07 0.29 -0.51 4.01 3.71 1pg3A1 CYS 174 H -0.30 0.39 -0.35 -0.55 8.50 7.69 1pg3A1 CYS 174 HA -0.91 0.04 0.49 -0.75 4.58 3.44 1pg3A1 CYS 174 HB2 -0.32 0.15 0.13 -0.04 2.97 2.88 1pg3A1 CYS 174 HB3 -0.44 -0.06 -0.05 -0.04 2.97 2.38 1pg3A1 ILE 175 H -0.19 0.56 -0.03 -0.55 8.25 8.03 1pg3A1 ILE 175 HA -0.09 -0.04 0.42 -0.75 4.18 3.72 1pg3A1 ILE 175 HB -0.11 0.12 0.14 -0.04 1.89 2.00 1pg3A1 ILE 175 HG12 -0.09 -0.07 -0.03 -0.04 1.49 1.27 1pg3A1 ILE 175 HG13 -0.15 0.08 0.03 -0.04 1.21 1.13 1pg3A1 ILE 175 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1pg3A1 ILE 175 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.55 1pg3A1 ILE 176 H -0.10 0.72 -0.07 -0.55 8.25 8.24 1pg3A1 ILE 176 HA -0.03 0.00 0.40 -0.75 4.18 3.80 1pg3A1 ILE 176 HB -0.06 0.07 0.09 -0.04 1.89 1.94 1pg3A1 ILE 176 HG12 -0.04 0.06 -0.30 -0.04 1.49 1.17 1pg3A1 ILE 176 HG13 -0.07 0.06 0.00 -0.04 1.21 1.17 1pg3A1 ILE 176 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1pg3A1 ILE 176 HD13 -0.05 -0.04 -0.19 -0.04 0.88 0.56 1pg3A1 ASP 177 H -0.07 0.36 -0.28 -0.55 8.40 7.87 1pg3A1 ASP 177 HA 0.10 0.04 0.41 -0.75 4.63 4.42 1pg3A1 ASP 177 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 1pg3A1 ASP 177 HB3 0.03 0.06 0.12 -0.04 2.70 2.87 1pg3A1 SER 178 H 0.00 0.43 -0.18 -0.55 8.46 8.17 1pg3A1 SER 178 HA -0.13 0.10 0.64 -0.75 4.49 4.35 1pg3A1 SER 178 HB2 -0.30 -0.05 0.00 -0.04 3.95 3.56 1pg3A1 SER 178 HB3 -0.05 -0.05 0.00 -0.04 3.93 3.79 1pg3A1 SER 179 H 0.02 0.44 -0.24 -0.55 8.46 8.13 1pg3A1 SER 179 HA 0.01 -0.02 0.34 -0.75 4.49 4.07 1pg3A1 SER 179 HB2 0.10 0.13 -0.16 -0.04 3.95 3.98 1pg3A1 SER 179 HB3 0.04 -0.06 0.20 -0.04 3.93 4.07 1pg3A1 SER 180 H -0.03 0.07 -0.14 -0.55 8.46 7.81 1pg3A1 SER 180 HA -0.01 0.20 0.47 -0.75 4.49 4.39 1pg3A1 SER 180 HB2 -0.03 -0.07 0.02 -0.04 3.95 3.82 1pg3A1 SER 180 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 1pg3A1 ARG 181 H -0.00 0.28 0.34 -0.55 8.46 8.53 1pg3A1 ARG 181 HA -0.02 0.56 0.68 -0.75 4.34 4.81 1pg3A1 ARG 181 HB2 0.00 -0.06 0.16 -0.04 1.90 1.96 1pg3A1 ARG 181 HB3 0.00 -0.05 0.06 -0.04 1.80 1.77 1pg3A1 ARG 181 HG2 -0.01 0.12 0.13 -0.04 1.67 1.87 1pg3A1 ARG 181 HG3 0.00 0.05 0.11 -0.04 1.67 1.78 1pg3A1 ARG 181 HD2 0.00 -0.02 0.05 -0.04 3.22 3.22 1pg3A1 ARG 181 HD3 0.00 -0.07 0.05 -0.04 3.22 3.16 1pg3A1 LEU 182 H 0.00 0.16 0.16 -0.55 8.37 8.14 1pg3A1 LEU 182 HA 0.01 0.27 0.98 -0.75 4.35 4.85 1pg3A1 LEU 182 HB2 0.02 0.08 -0.14 -0.04 1.64 1.55 1pg3A1 LEU 182 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 1pg3A1 LEU 182 HG 0.04 -0.04 -0.42 -0.04 1.64 1.19 1pg3A1 LEU 182 HD13 0.03 0.05 -0.13 -0.04 0.93 0.84 1pg3A1 LEU 182 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 1pg3A1 VAL 183 H 0.01 0.51 0.28 -0.55 8.24 8.48 1pg3A1 VAL 183 HA 0.02 0.28 0.94 -0.75 4.13 4.62 1pg3A1 VAL 183 HB -0.04 0.02 0.09 -0.04 2.12 2.15 1pg3A1 VAL 183 HG13 -0.01 -0.03 -0.25 -0.04 0.97 0.64 1pg3A1 VAL 183 HG23 -0.05 -0.00 -0.22 -0.04 0.95 0.63 1pg3A1 ILE 184 H 0.08 0.69 0.28 -0.55 8.25 8.75 1pg3A1 ILE 184 HA 0.15 0.20 1.04 -0.75 4.18 4.81 1pg3A1 ILE 184 HB 0.15 -0.01 0.13 -0.04 1.89 2.12 1pg3A1 ILE 184 HG12 0.24 -0.01 -0.09 -0.04 1.49 1.58 1pg3A1 ILE 184 HG13 0.14 -0.01 -0.34 -0.04 1.21 0.95 1pg3A1 ILE 184 HG23 0.35 -0.02 -0.15 -0.04 0.93 1.06 1pg3A1 ILE 184 HD13 0.34 0.01 -0.12 -0.04 0.88 1.06 1pg3A1 THR 185 H 0.11 0.69 0.31 -0.55 8.28 8.84 1pg3A1 THR 185 HA 0.03 0.27 0.66 -0.75 4.39 4.60 1pg3A1 THR 185 HB 0.15 -0.01 -0.23 -0.04 4.32 4.18 1pg3A1 THR 185 HG23 0.05 -0.00 -0.19 -0.04 1.22 1.03 1pg3A1 ALA 186 H -0.03 0.30 0.22 -0.55 8.40 8.35 1pg3A1 ALA 186 HA 0.05 -0.05 1.07 -0.75 4.34 4.66 1pg3A1 ALA 186 HB3 -0.08 0.00 0.06 -0.04 1.41 1.35 1pg3A1 ASP 187 H 0.13 0.43 0.37 -0.55 8.40 8.78 1pg3A1 ASP 187 HA 0.11 0.07 0.53 -0.75 4.63 4.59 1pg3A1 ASP 187 HB2 0.13 0.08 0.05 -0.04 2.71 2.92 1pg3A1 ASP 187 HB3 0.27 0.11 0.13 -0.04 2.70 3.17 1pg3A1 GLU 188 H 0.01 0.10 0.15 -0.55 8.60 8.31 1pg3A1 GLU 188 HA -0.05 0.17 0.80 -0.75 4.29 4.45 1pg3A1 GLU 188 HB2 -0.02 -0.11 -0.08 -0.04 2.09 1.84 1pg3A1 GLU 188 HB3 -0.04 0.21 -0.02 -0.04 1.99 2.10 1pg3A1 GLU 188 HG2 0.00 0.07 -0.12 -0.04 2.34 2.25 1pg3A1 GLU 188 HG3 0.03 -0.24 -0.50 -0.04 2.34 1.59 1pg3A1 GLY 189 H -0.11 0.67 0.28 -0.55 8.43 8.73 1pg3A1 GLY 189 HA2 -0.10 0.12 0.84 -0.51 4.01 4.36 1pg3A1 GLY 189 HA3 -0.14 0.06 0.31 -0.51 4.01 3.73 1pg3A1 VAL 190 H -0.08 0.22 0.14 -0.55 8.24 7.97 1pg3A1 VAL 190 HA -0.11 0.35 1.02 -0.75 4.13 4.63 1pg3A1 VAL 190 HB -0.04 -0.06 0.10 -0.04 2.12 2.08 1pg3A1 VAL 190 HG13 -0.11 -0.00 -0.18 -0.04 0.97 0.63 1pg3A1 VAL 190 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 1pg3A1 ARG 191 H -0.20 0.76 0.09 -0.55 8.46 8.56 1pg3A1 ARG 191 HA -0.23 0.08 0.82 -0.75 4.34 4.26 1pg3A1 ARG 191 HB2 -0.14 0.05 -0.23 -0.04 1.90 1.53 1pg3A1 ARG 191 HB3 -0.16 0.00 -0.02 -0.04 1.80 1.58 1pg3A1 ARG 191 HG2 -0.13 -0.01 -0.24 -0.04 1.67 1.25 1pg3A1 ARG 191 HG3 -0.12 0.01 -0.05 -0.04 1.67 1.47 1pg3A1 ARG 191 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.09 1pg3A1 ARG 191 HD3 -0.08 -0.02 -0.09 -0.04 3.22 3.00 1pg3A1 ALA 192 H -0.41 0.13 0.14 -0.55 8.40 7.71 1pg3A1 ALA 192 HA -1.31 0.06 0.34 -0.75 4.34 2.67 1pg3A1 ALA 192 HB3 -0.48 0.08 0.06 -0.04 1.41 1.03 1pg3A1 GLY 193 H -0.94 0.03 -0.20 -0.55 8.43 6.78 1pg3A1 GLY 193 HA2 -0.44 -0.02 0.25 -0.51 4.01 3.29 1pg3A1 GLY 193 HA3 -0.64 0.16 0.46 -0.51 4.01 3.48 1pg3A1 ARG 194 H -0.41 0.30 -0.86 -0.55 8.46 6.94 1pg3A1 ARG 194 HA -0.12 0.15 0.69 -0.75 4.34 4.31 1pg3A1 ARG 194 HB2 -0.18 0.15 0.00 -0.04 1.90 1.83 1pg3A1 ARG 194 HB3 -0.11 0.02 -0.03 -0.04 1.80 1.64 1pg3A1 ARG 194 HG2 -0.07 -0.02 -0.02 -0.04 1.67 1.52 1pg3A1 ARG 194 HG3 -0.15 0.07 -0.08 -0.04 1.67 1.47 1pg3A1 ARG 194 HD2 -0.05 -0.01 -0.00 -0.04 3.22 3.11 1pg3A1 ARG 194 HD3 -0.11 0.03 0.00 -0.04 3.22 3.10 1pg3A1 SER 195 H -0.07 0.20 0.14 -0.55 8.46 8.18 1pg3A1 SER 195 HA -0.09 0.26 0.95 -0.75 4.49 4.87 1pg3A1 SER 195 HB2 -0.04 -0.01 0.12 -0.04 3.95 3.99 1pg3A1 SER 195 HB3 -0.04 -0.04 -0.03 -0.04 3.93 3.78 1pg3A1 ILE 196 H -0.10 0.55 0.19 -0.55 8.25 8.34 1pg3A1 ILE 196 HA -0.08 0.24 0.81 -0.75 4.18 4.39 1pg3A1 ILE 196 HB -0.14 -0.20 0.03 -0.04 1.89 1.54 1pg3A1 ILE 196 HG12 -0.13 -0.05 -0.25 -0.04 1.49 1.02 1pg3A1 ILE 196 HG13 -0.14 -0.01 -0.13 -0.04 1.21 0.89 1pg3A1 ILE 196 HG23 -0.15 0.06 -0.13 -0.04 0.93 0.67 1pg3A1 ILE 196 HD13 -0.10 0.04 -0.15 -0.04 0.88 0.64 1pg3A1 PRO 197 HA -0.02 0.02 0.63 -0.51 4.44 4.57 1pg3A1 PRO 197 HB2 0.00 -0.07 0.03 -0.04 2.28 2.20 1pg3A1 PRO 197 HB3 -0.01 0.04 0.11 -0.04 2.02 2.13 1pg3A1 PRO 197 HG2 -0.02 0.08 0.14 -0.04 2.03 2.19 1pg3A1 PRO 197 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 1pg3A1 PRO 197 HD2 -0.06 0.11 0.26 -0.04 3.68 3.95 1pg3A1 PRO 197 HD3 -0.04 0.20 0.22 -0.04 3.65 3.99 1pg3A1 LEU 198 H -0.01 0.27 0.37 -0.55 8.37 8.46 1pg3A1 LEU 198 HA 0.02 0.30 0.88 -0.75 4.35 4.80 1pg3A1 LEU 198 HB2 -0.08 0.07 -0.02 -0.04 1.64 1.57 1pg3A1 LEU 198 HB3 -0.17 0.05 0.04 -0.04 1.64 1.53 1pg3A1 LEU 198 HG -0.19 -0.03 -0.39 -0.04 1.64 0.98 1pg3A1 LEU 198 HD13 -0.26 -0.02 -0.18 -0.04 0.93 0.43 1pg3A1 LEU 198 HD23 -0.67 0.07 -0.00 -0.04 0.89 0.25 1pg3A1 LYS 199 H 0.03 0.48 0.37 -0.55 8.42 8.75 1pg3A1 LYS 199 HA 0.04 0.08 0.40 -0.75 4.32 4.09 1pg3A1 LYS 199 HB2 0.05 0.04 -0.01 -0.04 1.87 1.91 1pg3A1 LYS 199 HB3 0.06 0.02 0.32 -0.04 1.79 2.15 1pg3A1 LYS 199 HG2 0.08 -0.01 -0.05 -0.04 1.46 1.44 1pg3A1 LYS 199 HG3 0.02 -0.01 -0.26 -0.04 1.46 1.17 1pg3A1 LYS 199 HD2 -0.08 -0.05 -0.00 -0.04 1.69 1.52 1pg3A1 LYS 199 HD3 -0.07 -0.01 -0.11 -0.04 1.68 1.44 1pg3A1 LYS 199 HE2 -0.46 0.01 -0.10 -0.04 2.99 2.40 1pg3A1 LYS 199 HE3 -0.17 -0.01 -0.08 -0.04 2.99 2.69 1pg3A1 LYS 200 H 0.03 0.12 -0.03 -0.55 8.42 7.98 1pg3A1 LYS 200 HA 0.00 0.07 0.42 -0.75 4.32 4.05 1pg3A1 LYS 200 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 1pg3A1 LYS 200 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 1pg3A1 LYS 200 HG2 -0.00 0.02 -0.18 -0.04 1.46 1.25 1pg3A1 LYS 200 HG3 0.01 -0.01 0.04 -0.04 1.46 1.47 1pg3A1 LYS 200 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1pg3A1 LYS 200 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 1pg3A1 LYS 200 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1pg3A1 LYS 200 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.92 1pg3A1 ASN 201 H 0.06 0.11 -0.53 -0.55 8.53 7.63 1pg3A1 ASN 201 HA -0.01 0.03 0.41 -0.75 4.76 4.44 1pg3A1 ASN 201 HB2 0.27 0.21 0.05 -0.04 2.88 3.37 1pg3A1 ASN 201 HB3 0.03 0.02 -0.07 -0.04 2.79 2.72 1pg3A1 ASN 201 HD21 0.04 -0.04 0.01 -0.04 7.03 7.00 1pg3A1 ASN 201 HD22 0.20 0.11 0.05 -0.04 7.74 8.05 1pg3A1 VAL 202 H 0.02 0.36 -0.25 -0.55 8.24 7.82 1pg3A1 VAL 202 HA -0.15 0.06 0.40 -0.75 4.13 3.69 1pg3A1 VAL 202 HB -0.04 0.10 0.10 -0.04 2.12 2.24 1pg3A1 VAL 202 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.67 1pg3A1 VAL 202 HG23 0.02 0.04 -0.06 -0.04 0.95 0.91 1pg3A1 ASP 203 H -0.05 0.41 -0.10 -0.55 8.40 8.11 1pg3A1 ASP 203 HA -0.09 0.05 0.29 -0.75 4.63 4.12 1pg3A1 ASP 203 HB2 -0.04 0.10 0.14 -0.04 2.71 2.87 1pg3A1 ASP 203 HB3 -0.05 -0.01 -0.05 -0.04 2.70 2.55 1pg3A1 ASP 204 H -0.05 0.50 -0.19 -0.55 8.40 8.12 1pg3A1 ASP 204 HA -0.05 0.02 0.38 -0.75 4.63 4.23 1pg3A1 ASP 204 HB2 -0.05 0.08 0.16 -0.04 2.71 2.86 1pg3A1 ASP 204 HB3 -0.05 -0.03 0.00 -0.04 2.70 2.58 1pg3A1 ALA 205 H -0.09 0.52 -0.20 -0.55 8.40 8.08 1pg3A1 ALA 205 HA -0.10 -0.01 0.37 -0.75 4.34 3.85 1pg3A1 ALA 205 HB3 -0.15 -0.01 0.11 -0.04 1.41 1.32 1pg3A1 LEU 206 H -0.09 0.58 -0.26 -0.55 8.37 8.06 1pg3A1 LEU 206 HA -0.08 0.04 0.44 -0.75 4.35 3.99 1pg3A1 LEU 206 HB2 -0.09 0.05 0.05 -0.04 1.64 1.61 1pg3A1 LEU 206 HB3 -0.09 -0.00 0.00 -0.04 1.64 1.51 1pg3A1 LEU 206 HG -0.10 0.24 -0.06 -0.04 1.64 1.67 1pg3A1 LEU 206 HD13 -0.12 -0.03 -0.19 -0.04 0.93 0.56 1pg3A1 LEU 206 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.58 1pg3A1 LYS 207 H -0.06 0.32 -0.43 -0.55 8.42 7.70 1pg3A1 LYS 207 HA -0.05 0.05 0.42 -0.75 4.32 3.98 1pg3A1 LYS 207 HB2 -0.04 0.16 0.10 -0.04 1.87 2.04 1pg3A1 LYS 207 HB3 -0.04 -0.09 0.05 -0.04 1.79 1.67 1pg3A1 LYS 207 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.30 1pg3A1 LYS 207 HG3 -0.05 0.26 0.00 -0.04 1.46 1.63 1pg3A1 LYS 207 HD2 -0.03 0.00 0.00 -0.04 1.69 1.62 1pg3A1 LYS 207 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.55 1pg3A1 LYS 207 HE2 -0.04 0.00 -0.24 -0.04 2.99 2.68 1pg3A1 LYS 207 HE3 -0.02 -0.07 -0.08 -0.04 2.99 2.78 1pg3A1 ASN 208 H -0.06 0.30 -0.38 -0.55 8.53 7.85 1pg3A1 ASN 208 HA -0.04 0.01 0.42 -0.75 4.76 4.39 1pg3A1 ASN 208 HB2 -0.06 0.06 0.17 -0.04 2.88 3.01 1pg3A1 ASN 208 HB3 -0.06 0.04 0.19 -0.04 2.79 2.92 1pg3A1 ASN 208 HD21 -0.05 -0.02 0.00 -0.04 7.03 6.92 1pg3A1 ASN 208 HD22 -0.06 0.03 0.05 -0.04 7.74 7.71 1pg3A1 PRO 209 HA -0.03 0.18 0.37 -0.51 4.44 4.46 1pg3A1 PRO 209 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.25 1pg3A1 PRO 209 HB3 -0.02 0.03 0.15 -0.04 2.02 2.13 1pg3A1 PRO 209 HG2 -0.02 -0.02 0.04 -0.04 2.03 1.98 1pg3A1 PRO 209 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.06 1pg3A1 PRO 209 HD2 -0.03 -0.01 0.24 -0.04 3.68 3.85 1pg3A1 PRO 209 HD3 -0.02 0.21 0.27 -0.04 3.65 4.07 1pg3A1 ASN 210 H -0.03 -0.00 -0.52 -0.55 8.53 7.43 1pg3A1 ASN 210 HA -0.02 0.14 0.57 -0.75 4.76 4.69 1pg3A1 ASN 210 HB2 -0.03 -0.02 -0.02 -0.04 2.88 2.77 1pg3A1 ASN 210 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.75 1pg3A1 ASN 210 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.93 1pg3A1 ASN 210 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.65 1pg3A1 VAL 211 H -0.04 0.49 -0.17 -0.55 8.24 7.97 1pg3A1 VAL 211 HA -0.05 -0.05 0.57 -0.75 4.13 3.85 1pg3A1 VAL 211 HB -0.06 0.28 0.17 -0.04 2.12 2.47 1pg3A1 VAL 211 HG13 -0.07 -0.04 -0.14 -0.04 0.97 0.68 1pg3A1 VAL 211 HG23 -0.07 -0.02 0.03 -0.04 0.95 0.85 1pg3A1 THR 212 H -0.03 0.02 0.22 -0.55 8.28 7.93 1pg3A1 THR 212 HA -0.04 0.28 0.90 -0.75 4.39 4.77 1pg3A1 THR 212 HB -0.03 -0.04 0.06 -0.04 4.32 4.28 1pg3A1 THR 212 HG23 -0.02 0.01 -0.32 -0.04 1.22 0.85 1pg3A1 SER 213 H -0.03 -0.07 0.12 -0.55 8.46 7.93 1pg3A1 SER 213 HA -0.03 0.15 0.62 -0.75 4.49 4.48 1pg3A1 SER 213 HB2 -0.01 0.16 -0.29 -0.04 3.95 3.77 1pg3A1 SER 213 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.86 1pg3A1 VAL 214 H -0.06 -0.06 -0.19 -0.55 8.24 7.38 1pg3A1 VAL 214 HA -0.05 0.15 0.46 -0.75 4.13 3.93 1pg3A1 VAL 214 HB -0.08 -0.00 -0.06 -0.04 2.12 1.94 1pg3A1 VAL 214 HG13 -0.08 -0.03 -0.31 -0.04 0.97 0.51 1pg3A1 VAL 214 HG23 -0.06 -0.03 -0.18 -0.04 0.95 0.63 1pg3A1 GLU 215 H -0.08 0.64 0.42 -0.55 8.60 9.04 1pg3A1 GLU 215 HA -0.20 0.15 0.88 -0.75 4.29 4.36 1pg3A1 GLU 215 HB2 -0.11 0.03 0.12 -0.04 2.09 2.08 1pg3A1 GLU 215 HB3 -0.28 -0.07 0.09 -0.04 1.99 1.69 1pg3A1 GLU 215 HG2 -0.10 -0.01 -0.11 -0.04 2.34 2.07 1pg3A1 GLU 215 HG3 -0.07 0.21 -0.08 -0.04 2.34 2.36 1pg3A1 HIS 216 H -0.05 0.23 0.30 -0.55 8.41 8.35 1pg3A1 HIS 216 HA -0.11 0.27 0.88 -0.75 4.63 4.92 1pg3A1 HIS 216 HB2 -0.06 -0.07 0.03 -0.04 3.26 3.11 1pg3A1 HIS 216 HB3 -0.08 -0.06 0.00 -0.04 3.20 3.02 1pg3A1 HIS 216 HD2 -0.05 -0.00 -0.09 -0.04 6.97 6.78 1pg3A1 HIS 216 HE1 -0.05 0.02 0.09 -0.04 7.75 7.78 1pg3A1 VAL 217 H -0.04 0.74 0.20 -0.55 8.24 8.59 1pg3A1 VAL 217 HA -0.03 0.29 1.00 -0.75 4.13 4.63 1pg3A1 VAL 217 HB -0.27 -0.10 -0.03 -0.04 2.12 1.68 1pg3A1 VAL 217 HG13 -0.13 -0.02 -0.24 -0.04 0.97 0.54 1pg3A1 VAL 217 HG23 -0.13 0.00 -0.31 -0.04 0.95 0.47 1pg3A1 ILE 218 H 0.04 0.54 0.32 -0.55 8.25 8.60 1pg3A1 ILE 218 HA 0.06 0.24 0.86 -0.75 4.18 4.58 1pg3A1 ILE 218 HB 0.20 -0.03 0.15 -0.04 1.89 2.16 1pg3A1 ILE 218 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.37 1pg3A1 ILE 218 HG13 0.01 0.01 -0.14 -0.04 1.21 1.04 1pg3A1 ILE 218 HG23 0.30 -0.02 -0.19 -0.04 0.93 0.98 1pg3A1 ILE 218 HD13 -0.08 0.01 -0.12 -0.04 0.88 0.65 1pg3A1 VAL 219 H 0.18 0.73 0.41 -0.55 8.24 9.01 1pg3A1 VAL 219 HA 0.14 0.38 1.00 -0.75 4.13 4.90 1pg3A1 VAL 219 HB -0.04 -0.04 -0.02 -0.04 2.12 1.98 1pg3A1 VAL 219 HG13 0.18 -0.04 -0.32 -0.04 0.97 0.75 1pg3A1 VAL 219 HG23 -0.19 0.05 -0.33 -0.04 0.95 0.43 1pg3A1 LEU 220 H 0.15 0.58 0.51 -0.55 8.37 9.06 1pg3A1 LEU 220 HA 0.26 0.02 0.87 -0.75 4.35 4.75 1pg3A1 LEU 220 HB2 -0.36 0.07 0.03 -0.04 1.64 1.35 1pg3A1 LEU 220 HB3 -0.13 0.02 0.16 -0.04 1.64 1.65 1pg3A1 LEU 220 HG -0.18 -0.06 -0.50 -0.04 1.64 0.85 1pg3A1 LEU 220 HD13 -0.58 0.00 -0.03 -0.04 0.93 0.28 1pg3A1 LEU 220 HD23 -0.47 0.00 -0.10 -0.04 0.89 0.28 1pg3A1 LYS 221 H 0.18 0.19 0.17 -0.55 8.42 8.40 1pg3A1 LYS 221 HA 0.23 -0.04 0.77 -0.75 4.32 4.53 1pg3A1 LYS 221 HB2 -0.23 0.03 0.12 -0.04 1.87 1.75 1pg3A1 LYS 221 HB3 -0.14 0.07 0.22 -0.04 1.79 1.90 1pg3A1 LYS 221 HG2 -0.11 0.05 -0.17 -0.04 1.46 1.20 1pg3A1 LYS 221 HG3 -0.01 -0.13 0.07 -0.04 1.46 1.35 1pg3A1 LYS 221 HD2 -0.28 0.07 0.01 -0.04 1.69 1.44 1pg3A1 LYS 221 HD3 -0.88 0.01 0.01 -0.04 1.68 0.78 1pg3A1 LYS 221 HE2 -0.35 -0.03 0.01 -0.04 2.99 2.58 1pg3A1 LYS 221 HE3 -0.20 0.03 -0.06 -0.04 2.99 2.72 1pg3A1 ARG 222 H 0.02 0.02 0.31 -0.55 8.46 8.26 1pg3A1 ARG 222 HA -0.10 0.23 0.78 -0.75 4.34 4.50 1pg3A1 ARG 222 HB2 -0.12 -0.03 0.03 -0.04 1.90 1.74 1pg3A1 ARG 222 HB3 -0.05 0.04 0.23 -0.04 1.80 1.99 1pg3A1 ARG 222 HG2 -0.06 0.01 0.00 -0.04 1.67 1.58 1pg3A1 ARG 222 HG3 -0.04 0.02 -0.34 -0.04 1.67 1.27 1pg3A1 ARG 222 HD2 -0.10 0.05 0.10 -0.04 3.22 3.23 1pg3A1 ARG 222 HD3 -0.15 -0.04 -0.00 -0.04 3.22 2.98 1pg3A1 THR 223 H 0.01 -0.19 0.19 -0.55 8.28 7.74 1pg3A1 THR 223 HA -0.02 0.36 0.97 -0.75 4.39 4.95 1pg3A1 THR 223 HB -0.01 0.10 0.01 -0.04 4.32 4.38 1pg3A1 THR 223 HG23 -0.02 0.03 -0.24 -0.04 1.22 0.95 1pg3A1 GLY 224 H 0.02 -0.15 0.08 -0.55 8.43 7.83 1pg3A1 GLY 224 HA2 -0.03 -0.00 0.27 -0.51 4.01 3.74 1pg3A1 GLY 224 HA3 -0.04 0.19 0.45 -0.51 4.01 4.10 1pg3A1 SER 225 H 0.04 -0.16 -0.25 -0.55 8.46 7.54 1pg3A1 SER 225 HA 0.02 0.14 0.37 -0.75 4.49 4.26 1pg3A1 SER 225 HB2 0.04 -0.11 -0.09 -0.04 3.95 3.75 1pg3A1 SER 225 HB3 0.03 0.11 -0.04 -0.04 3.93 3.99 1pg3A1 ASP 226 H 0.03 0.11 0.12 -0.55 8.40 8.12 1pg3A1 ASP 226 HA 0.07 0.08 0.47 -0.75 4.63 4.49 1pg3A1 ASP 226 HB2 0.04 -0.03 0.16 -0.04 2.71 2.83 1pg3A1 ASP 226 HB3 0.05 0.04 -0.02 -0.04 2.70 2.73 1pg3A1 ILE 227 H 0.14 0.23 0.22 -0.55 8.25 8.28 1pg3A1 ILE 227 HA 0.09 0.16 0.84 -0.75 4.18 4.53 1pg3A1 ILE 227 HB 0.15 0.03 0.05 -0.04 1.89 2.08 1pg3A1 ILE 227 HG12 0.27 0.09 0.01 -0.04 1.49 1.82 1pg3A1 ILE 227 HG13 0.33 0.05 -0.23 -0.04 1.21 1.31 1pg3A1 ILE 227 HG23 0.11 -0.00 -0.21 -0.04 0.93 0.79 1pg3A1 ILE 227 HD13 0.30 -0.03 -0.08 -0.04 0.88 1.04 1pg3A1 ASP 228 H 0.09 0.09 0.10 -0.55 8.40 8.13 1pg3A1 ASP 228 HA 0.12 0.10 0.59 -0.75 4.63 4.69 1pg3A1 ASP 228 HB2 0.03 -0.03 0.07 -0.04 2.71 2.74 1pg3A1 ASP 228 HB3 0.04 0.07 -0.03 -0.04 2.70 2.74 1pg3A1 TRP 229 H 0.22 0.23 0.16 -0.55 7.97 8.04 1pg3A1 TRP 229 HA -0.09 0.16 0.86 -0.75 4.62 4.80 1pg3A1 TRP 229 HB2 0.00 0.04 -0.18 -0.04 3.23 3.06 1pg3A1 TRP 229 HB3 0.00 -0.00 -0.00 -0.04 3.23 3.19 1pg3A1 TRP 229 HD1 -0.02 -0.05 -0.25 -0.04 7.22 6.86 1pg3A1 TRP 229 HE1 -0.10 0.08 -0.12 -0.04 10.20 10.02 1pg3A1 TRP 229 HE3 -0.25 0.08 -0.18 -0.04 7.59 7.20 1pg3A1 TRP 229 HZ2 -0.67 -0.03 -0.45 -0.04 7.44 6.25 1pg3A1 TRP 229 HZ3 -1.06 -0.07 -0.15 -0.04 7.13 5.81 1pg3A1 TRP 229 HH2 -1.52 -0.03 -0.34 -0.04 7.19 5.26 1pg3A1 GLN 230 H -0.76 0.19 0.02 -0.55 8.47 7.38 1pg3A1 GLN 230 HA -0.07 0.19 0.90 -0.75 4.36 4.62 1pg3A1 GLN 230 HB2 -0.18 0.02 -0.07 -0.04 2.15 1.89 1pg3A1 GLN 230 HB3 -0.31 -0.07 0.15 -0.04 2.02 1.74 1pg3A1 GLN 230 HG2 -0.14 -0.01 -0.09 -0.04 2.40 2.13 1pg3A1 GLN 230 HG3 -0.09 0.03 0.02 -0.04 2.39 2.32 1pg3A1 GLN 230 HE21 -0.10 0.08 -0.06 -0.04 6.97 6.85 1pg3A1 GLN 230 HE22 -0.13 0.00 -0.04 -0.04 7.69 7.48 1pg3A1 GLU 231 H 0.06 0.18 0.03 -0.55 8.60 8.32 1pg3A1 GLU 231 HA 0.15 0.05 0.39 -0.75 4.29 4.13 1pg3A1 GLU 231 HB2 0.13 -0.01 0.13 -0.04 2.09 2.30 1pg3A1 GLU 231 HB3 0.07 0.05 0.02 -0.04 1.99 2.08 1pg3A1 GLU 231 HG2 0.12 0.01 0.01 -0.04 2.34 2.44 1pg3A1 GLU 231 HG3 0.13 0.04 0.03 -0.04 2.34 2.50 1pg3A1 GLY 232 H 0.07 0.18 0.11 -0.55 8.43 8.24 1pg3A1 GLY 232 HA2 0.06 0.00 0.39 -0.51 4.01 3.95 1pg3A1 GLY 232 HA3 0.00 0.17 0.76 -0.51 4.01 4.43 1pg3A1 ARG 233 H -0.12 0.25 -0.42 -0.55 8.46 7.61 1pg3A1 ARG 233 HA -0.15 0.32 0.64 -0.75 4.34 4.40 1pg3A1 ARG 233 HB2 -0.17 0.02 0.03 -0.04 1.90 1.74 1pg3A1 ARG 233 HB3 -0.24 -0.10 0.08 -0.04 1.80 1.50 1pg3A1 ARG 233 HG2 -0.18 -0.19 -0.32 -0.04 1.67 0.93 1pg3A1 ARG 233 HG3 -0.21 0.23 -0.27 -0.04 1.67 1.38 1pg3A1 ARG 233 HD2 -0.15 0.03 -0.26 -0.04 3.22 2.80 1pg3A1 ARG 233 HD3 -0.16 0.04 -0.12 -0.04 3.22 2.94 1pg3A1 ASP 234 H -0.45 0.48 0.12 -0.55 8.40 8.01 1pg3A1 ASP 234 HA -0.43 0.27 0.76 -0.75 4.63 4.48 1pg3A1 ASP 234 HB2 -2.27 -0.10 0.02 -0.04 2.71 0.32 1pg3A1 ASP 234 HB3 -2.16 -0.02 -0.02 -0.04 2.70 0.46 1pg3A1 LEU 235 H -0.20 0.77 0.46 -0.55 8.37 8.86 1pg3A1 LEU 235 HA 0.24 0.08 0.81 -0.75 4.35 4.74 1pg3A1 LEU 235 HB2 -0.00 -0.04 -0.00 -0.04 1.64 1.56 1pg3A1 LEU 235 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 1pg3A1 LEU 235 HG -0.02 0.12 -0.52 -0.04 1.64 1.18 1pg3A1 LEU 235 HD13 -0.24 0.01 -0.09 -0.04 0.93 0.57 1pg3A1 LEU 235 HD23 0.06 0.05 -0.05 -0.04 0.89 0.90 1pg3A1 TRP 236 H 0.38 0.17 0.14 -0.55 7.97 8.12 1pg3A1 TRP 236 HA 0.34 0.19 0.74 -0.75 4.62 5.14 1pg3A1 TRP 236 HB2 0.08 0.02 0.17 -0.04 3.23 3.46 1pg3A1 TRP 236 HB3 0.10 -0.12 0.08 -0.04 3.23 3.24 1pg3A1 TRP 236 HD1 -0.14 0.05 0.03 -0.04 7.22 7.12 1pg3A1 TRP 236 HE1 -0.91 0.05 -0.04 -0.04 10.20 9.26 1pg3A1 TRP 236 HE3 0.14 0.06 0.05 -0.04 7.59 7.80 1pg3A1 TRP 236 HZ2 -0.66 0.06 -0.07 -0.04 7.44 6.73 1pg3A1 TRP 236 HZ3 0.08 -0.14 -0.22 -0.04 7.13 6.80 1pg3A1 TRP 236 HH2 -0.05 0.01 -0.07 -0.04 7.19 7.05 1pg3A1 TRP 237 H 0.65 0.83 0.38 -0.55 7.97 9.29 1pg3A1 TRP 237 HA 0.20 0.12 0.34 -0.75 4.62 4.53 1pg3A1 TRP 237 HB2 0.13 0.05 -0.16 -0.04 3.23 3.20 1pg3A1 TRP 237 HB3 0.14 -0.16 0.20 -0.04 3.23 3.37 1pg3A1 TRP 237 HD1 0.03 -0.00 -0.45 -0.04 7.22 6.75 1pg3A1 TRP 237 HE1 -0.08 0.05 -0.10 -0.04 10.20 10.03 1pg3A1 TRP 237 HE3 -0.01 0.01 -0.15 -0.04 7.59 7.41 1pg3A1 TRP 237 HZ2 -0.44 0.02 -0.08 -0.04 7.44 6.90 1pg3A1 TRP 237 HZ3 -0.42 0.04 -0.10 -0.04 7.13 6.60 1pg3A1 TRP 237 HH2 -0.98 0.05 -0.06 -0.04 7.19 6.16 1pg3A1 ARG 238 H 0.45 0.05 -0.01 -0.55 8.46 8.39 1pg3A1 ARG 238 HA 0.31 0.09 0.35 -0.75 4.34 4.34 1pg3A1 ARG 238 HB2 0.14 -0.03 0.12 -0.04 1.90 2.09 1pg3A1 ARG 238 HB3 0.08 -0.04 0.07 -0.04 1.80 1.87 1pg3A1 ARG 238 HG2 0.03 0.06 -0.19 -0.04 1.67 1.53 1pg3A1 ARG 238 HG3 0.07 0.03 0.02 -0.04 1.67 1.75 1pg3A1 ARG 238 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.16 1pg3A1 ARG 238 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 1pg3A1 ASP 239 H 0.24 0.01 -0.31 -0.55 8.40 7.79 1pg3A1 ASP 239 HA 0.07 0.08 0.36 -0.75 4.63 4.39 1pg3A1 ASP 239 HB2 0.23 0.04 0.09 -0.04 2.71 3.02 1pg3A1 ASP 239 HB3 0.11 0.07 0.00 -0.04 2.70 2.84 1pg3A1 LEU 240 H 0.08 0.35 -0.22 -0.55 8.37 8.03 1pg3A1 LEU 240 HA -0.03 0.13 0.56 -0.75 4.35 4.26 1pg3A1 LEU 240 HB2 -0.11 0.01 0.12 -0.04 1.64 1.63 1pg3A1 LEU 240 HB3 -0.16 0.03 -0.06 -0.04 1.64 1.40 1pg3A1 LEU 240 HG 0.04 -0.00 -0.07 -0.04 1.64 1.56 1pg3A1 LEU 240 HD13 -0.11 0.00 -0.12 -0.04 0.93 0.66 1pg3A1 LEU 240 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.73 1pg3A1 ILE 241 H -0.13 0.50 0.06 -0.55 8.25 8.13 1pg3A1 ILE 241 HA -0.10 0.09 0.26 -0.75 4.18 3.68 1pg3A1 ILE 241 HB -0.34 -0.02 0.05 -0.04 1.89 1.53 1pg3A1 ILE 241 HG12 0.04 0.05 -0.09 -0.04 1.49 1.44 1pg3A1 ILE 241 HG13 0.00 0.01 -0.15 -0.04 1.21 1.03 1pg3A1 ILE 241 HG23 0.13 0.01 -0.13 -0.04 0.93 0.91 1pg3A1 ILE 241 HD13 0.16 -0.01 -0.05 -0.04 0.88 0.94 1pg3A1 GLU 242 H 0.02 0.32 -0.40 -0.55 8.60 8.00 1pg3A1 GLU 242 HA 0.02 0.08 0.47 -0.75 4.29 4.10 1pg3A1 GLU 242 HB2 0.02 0.09 0.03 -0.04 2.09 2.19 1pg3A1 GLU 242 HB3 0.02 -0.05 0.07 -0.04 1.99 1.98 1pg3A1 GLU 242 HG2 0.04 -0.04 -0.01 -0.04 2.34 2.29 1pg3A1 GLU 242 HG3 0.06 0.17 0.09 -0.04 2.34 2.62 1pg3A1 LYS 243 H -0.02 0.40 -0.45 -0.55 8.42 7.79 1pg3A1 LYS 243 HA -0.01 0.09 0.75 -0.75 4.32 4.40 1pg3A1 ALA 244 H -0.04 0.19 -0.28 -0.55 8.40 7.73 1pg3A1 ALA 244 HA -0.04 0.06 0.64 -0.75 4.34 4.24 1pg3A1 ALA 244 HB3 -0.08 -0.01 0.05 -0.04 1.41 1.33 1pg3A1 SER 245 H -0.02 0.09 0.15 -0.55 8.46 8.14 1pg3A1 SER 245 HA 0.00 0.16 0.55 -0.75 4.49 4.45 1pg3A1 SER 245 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 1pg3A1 SER 245 HB3 0.00 0.04 0.18 -0.04 3.93 4.11 1pg3A1 PRO 246 HA 0.01 0.13 0.47 -0.51 4.44 4.54 1pg3A1 PRO 246 HB2 0.04 -0.03 0.15 -0.04 2.28 2.40 1pg3A1 PRO 246 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1pg3A1 PRO 246 HG2 0.03 -0.00 -0.07 -0.04 2.03 1.94 1pg3A1 PRO 246 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 1pg3A1 PRO 246 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 1pg3A1 PRO 246 HD3 0.01 0.28 0.19 -0.04 3.65 4.09 1pg3A1 GLU 247 H 0.03 0.05 -0.74 -0.55 8.60 7.39 1pg3A1 GLU 247 HA 0.05 0.14 0.78 -0.75 4.29 4.51 1pg3A1 GLU 247 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 1pg3A1 GLU 247 HB3 0.02 0.00 -0.04 -0.04 1.99 1.93 1pg3A1 GLU 247 HG2 0.02 -0.06 -0.12 -0.04 2.34 2.14 1pg3A1 GLU 247 HG3 0.01 0.00 -0.02 -0.04 2.34 2.29 1pg3A1 HIS 248 H 0.08 0.25 0.02 -0.55 8.41 8.22 1pg3A1 HIS 248 HA -0.01 0.10 0.68 -0.75 4.63 4.64 1pg3A1 HIS 248 HB2 -0.04 0.14 -0.26 -0.04 3.26 3.07 1pg3A1 HIS 248 HB3 -0.05 -0.07 -0.02 -0.04 3.20 3.02 1pg3A1 HIS 248 HD2 -0.04 0.00 -0.06 -0.04 6.97 6.83 1pg3A1 HIS 248 HE1 -0.01 -0.00 -0.20 -0.04 7.75 7.49 1pg3A1 GLN 249 H -0.41 0.16 0.05 -0.55 8.47 7.73 1pg3A1 GLN 249 HA -0.04 0.15 0.70 -0.75 4.36 4.42 1pg3A1 GLN 249 HB2 -0.17 -0.01 0.09 -0.04 2.15 2.02 1pg3A1 GLN 249 HB3 -0.07 0.08 -0.01 -0.04 2.02 1.97 1pg3A1 GLN 249 HG2 -0.09 -0.07 -0.07 -0.04 2.40 2.13 1pg3A1 GLN 249 HG3 -0.06 0.00 -0.02 -0.04 2.39 2.27 1pg3A1 GLN 249 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 1pg3A1 GLN 249 HE22 -0.01 -0.05 -0.17 -0.04 7.69 7.42 1pg3A1 PRO 250 HA 0.13 0.11 0.48 -0.51 4.44 4.64 1pg3A1 PRO 250 HB2 0.03 -0.01 0.02 -0.04 2.28 2.27 1pg3A1 PRO 250 HB3 0.06 -0.03 0.09 -0.04 2.02 2.10 1pg3A1 PRO 250 HG2 0.07 -0.04 0.09 -0.04 2.03 2.11 1pg3A1 PRO 250 HG3 0.12 0.06 0.05 -0.04 2.03 2.22 1pg3A1 PRO 250 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 1pg3A1 PRO 250 HD3 0.07 0.25 0.36 -0.04 3.65 4.28 1pg3A1 GLU 251 H 0.06 0.24 0.23 -0.55 8.60 8.58 1pg3A1 GLU 251 HA 0.00 0.10 0.75 -0.75 4.29 4.39 1pg3A1 GLU 251 HB2 0.03 0.05 0.09 -0.04 2.09 2.22 1pg3A1 GLU 251 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1pg3A1 GLU 251 HG2 -0.01 0.09 0.01 -0.04 2.34 2.38 1pg3A1 GLU 251 HG3 0.00 -0.01 0.03 -0.04 2.34 2.33 1pg3A1 ALA 252 H 0.01 0.09 0.11 -0.55 8.40 8.06 1pg3A1 ALA 252 HA 0.01 0.03 0.36 -0.75 4.34 3.99 1pg3A1 ALA 252 HB3 0.03 -0.01 0.01 -0.04 1.41 1.41 1pg3A1 MET 253 H 0.01 0.50 0.38 -0.55 8.47 8.81 1pg3A1 MET 253 HA 0.02 0.13 0.90 -0.75 4.52 4.82 1pg3A1 MET 253 HB2 -0.01 0.09 0.24 -0.04 2.15 2.42 1pg3A1 MET 253 HB3 0.01 -0.01 0.13 -0.04 2.03 2.11 1pg3A1 MET 253 HG2 0.00 0.11 -0.02 -0.04 2.63 2.68 1pg3A1 MET 253 HG3 -0.00 -0.02 0.08 -0.04 2.56 2.57 1pg3A1 MET 253 HE3 0.03 0.03 -0.28 -0.04 2.10 1.84 1pg3A1 ASN 254 H 0.04 0.13 0.18 -0.55 8.53 8.34 1pg3A1 ASN 254 HA 0.11 0.18 0.58 -0.75 4.76 4.88 1pg3A1 ASN 254 HB2 0.05 -0.03 0.13 -0.04 2.88 2.98 1pg3A1 ASN 254 HB3 0.07 -0.03 0.11 -0.04 2.79 2.90 1pg3A1 ASN 254 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 1pg3A1 ASN 254 HD22 0.03 -0.01 0.06 -0.04 7.74 7.78 1pg3A1 ALA 255 H 0.21 0.50 0.28 -0.55 8.40 8.85 1pg3A1 ALA 255 HA 0.22 -0.03 0.46 -0.75 4.34 4.24 1pg3A1 ALA 255 HB3 0.40 0.02 0.11 -0.04 1.41 1.90 1pg3A1 GLU 256 H 0.10 0.14 -0.18 -0.55 8.60 8.12 1pg3A1 GLU 256 HA 0.06 0.11 0.89 -0.75 4.29 4.60 1pg3A1 GLU 256 HB2 0.03 0.02 0.08 -0.04 2.09 2.19 1pg3A1 GLU 256 HB3 0.01 0.04 0.19 -0.04 1.99 2.18 1pg3A1 GLU 256 HG2 0.08 -0.04 -0.02 -0.04 2.34 2.33 1pg3A1 GLU 256 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 1pg3A1 ASP 257 H 0.04 0.39 -0.36 -0.55 8.40 7.92 1pg3A1 ASP 257 HA 0.00 0.09 0.53 -0.75 4.63 4.49 1pg3A1 ASP 257 HB2 0.01 0.09 0.13 -0.04 2.71 2.90 1pg3A1 ASP 257 HB3 0.00 0.18 0.02 -0.04 2.70 2.86 1pg3A1 PRO 258 HA -0.08 0.01 0.44 -0.51 4.44 4.30 1pg3A1 PRO 258 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.16 1pg3A1 PRO 258 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.97 1pg3A1 PRO 258 HG2 0.00 0.08 0.12 -0.04 2.03 2.19 1pg3A1 PRO 258 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1pg3A1 PRO 258 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 1pg3A1 PRO 258 HD3 -0.02 0.13 0.22 -0.04 3.65 3.95 1pg3A1 LEU 259 H -0.17 0.64 0.47 -0.55 8.37 8.76 1pg3A1 LEU 259 HA -0.07 0.14 0.70 -0.75 4.35 4.37 1pg3A1 LEU 259 HB2 -0.10 -0.06 -0.31 -0.04 1.64 1.14 1pg3A1 LEU 259 HB3 -0.28 0.10 -0.00 -0.04 1.64 1.42 1pg3A1 LEU 259 HG 0.12 -0.04 -0.22 -0.04 1.64 1.46 1pg3A1 LEU 259 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.82 1pg3A1 LEU 259 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.64 1pg3A1 PHE 260 H -0.41 0.38 0.34 -0.55 8.34 8.10 1pg3A1 PHE 260 HA -0.26 0.13 0.56 -0.75 4.62 4.30 1pg3A1 PHE 260 HB2 -0.39 0.15 0.22 -0.04 3.15 3.09 1pg3A1 PHE 260 HB3 -0.85 0.06 -0.23 -0.04 3.06 2.00 1pg3A1 PHE 260 HD2 -0.04 0.04 -0.35 -0.04 7.28 6.88 1pg3A1 PHE 260 HE2 -0.42 -0.01 -0.12 -0.04 7.38 6.78 1pg3A1 PHE 260 HZ -0.18 -0.00 -0.05 -0.04 7.32 7.04 1pg3A1 ILE 261 H 0.24 0.58 0.34 -0.55 8.25 8.85 1pg3A1 ILE 261 HA -0.01 0.34 1.05 -0.75 4.18 4.81 1pg3A1 ILE 261 HB -0.24 -0.07 -0.17 -0.04 1.89 1.36 1pg3A1 ILE 261 HG12 -0.06 0.07 -0.06 -0.04 1.49 1.40 1pg3A1 ILE 261 HG13 -0.06 -0.05 -0.11 -0.04 1.21 0.95 1pg3A1 ILE 261 HG23 -0.10 -0.03 -0.25 -0.04 0.93 0.51 1pg3A1 ILE 261 HD13 -0.42 -0.01 -0.12 -0.04 0.88 0.29 1pg3A1 LEU 262 H 0.04 0.65 0.23 -0.55 8.37 8.74 1pg3A1 LEU 262 HA 0.13 0.22 0.95 -0.75 4.35 4.90 1pg3A1 LEU 262 HB2 0.26 -0.02 0.10 -0.04 1.64 1.94 1pg3A1 LEU 262 HB3 0.16 -0.03 -0.02 -0.04 1.64 1.70 1pg3A1 LEU 262 HG 0.11 0.02 -0.25 -0.04 1.64 1.49 1pg3A1 LEU 262 HD13 -0.25 -0.04 -0.12 -0.04 0.93 0.49 1pg3A1 LEU 262 HD23 0.01 0.05 0.08 -0.04 0.89 0.99 1pg3A1 TYR 263 H 0.20 0.22 0.11 -0.55 8.29 8.27 1pg3A1 TYR 263 HA 0.07 0.33 0.51 -0.75 4.56 4.72 1pg3A1 TYR 263 HB2 -0.08 -0.01 0.11 -0.04 3.06 3.05 1pg3A1 TYR 263 HB3 -0.03 -0.00 -0.16 -0.04 2.98 2.74 1pg3A1 TYR 263 HD2 -0.01 0.08 -0.28 -0.04 7.15 6.90 1pg3A1 TYR 263 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.73 1pg3A1 THR 264 H 0.14 0.63 0.42 -0.55 8.28 8.92 1pg3A1 THR 264 HA 0.20 0.15 1.02 -0.75 4.39 5.01 1pg3A1 THR 264 HB 0.14 -0.01 0.08 -0.04 4.32 4.49 1pg3A1 THR 264 HG23 0.09 0.01 0.07 -0.04 1.22 1.35 1pg3A1 SER 265 H 0.14 0.17 0.15 -0.55 8.46 8.37 1pg3A1 SER 265 HA 0.11 0.07 0.44 -0.75 4.49 4.35 1pg3A1 SER 265 HB2 0.07 0.03 -0.16 -0.04 3.95 3.85 1pg3A1 SER 265 HB3 0.07 -0.11 0.01 -0.04 3.93 3.86 1pg3A1 GLY 266 H 0.06 0.26 0.08 -0.55 8.43 8.28 1pg3A1 GLY 266 HA2 0.02 0.19 0.86 -0.51 4.01 4.57 1pg3A1 GLY 266 HA3 0.01 0.09 0.30 -0.51 4.01 3.91 1pg3A1 SER 267 H -0.04 0.19 0.13 -0.55 8.46 8.19 1pg3A1 SER 267 HA -0.00 0.05 0.28 -0.75 4.49 4.07 1pg3A1 SER 267 HB2 -0.04 0.03 0.16 -0.04 3.95 4.05 1pg3A1 SER 267 HB3 -0.04 0.08 0.09 -0.04 3.93 4.03 1pg3A1 THR 268 H -0.01 0.13 -0.18 -0.55 8.28 7.67 1pg3A1 THR 268 HA 0.01 0.13 0.89 -0.75 4.39 4.67 1pg3A1 THR 268 HB 0.00 -0.02 0.10 -0.04 4.32 4.37 1pg3A1 THR 268 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1pg3A1 GLY 269 H 0.02 0.07 0.08 -0.55 8.43 8.05 1pg3A1 GLY 269 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 1pg3A1 GLY 269 HA3 0.03 0.12 0.37 -0.51 4.01 4.02 1pg3A1 LYS 270 H 0.04 0.10 0.12 -0.55 8.42 8.13 1pg3A1 LYS 270 HA 0.06 0.08 0.65 -0.75 4.32 4.35 1pg3A1 LYS 270 HB2 0.04 0.02 0.05 -0.04 1.87 1.94 1pg3A1 LYS 270 HB3 0.03 0.09 0.10 -0.04 1.79 1.97 1pg3A1 LYS 270 HG2 0.04 -0.01 -0.03 -0.04 1.46 1.41 1pg3A1 LYS 270 HG3 0.03 -0.09 -0.01 -0.04 1.46 1.35 1pg3A1 LYS 270 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1pg3A1 LYS 270 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1pg3A1 LYS 270 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1pg3A1 LYS 270 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1pg3A1 PRO 271 HA 0.13 0.18 0.32 -0.51 4.44 4.56 1pg3A1 PRO 271 HB2 0.12 0.04 -0.09 -0.04 2.28 2.30 1pg3A1 PRO 271 HB3 0.18 -0.04 -0.42 -0.04 2.02 1.70 1pg3A1 PRO 271 HG2 0.12 0.08 -0.01 -0.04 2.03 2.17 1pg3A1 PRO 271 HG3 0.14 -0.07 -0.04 -0.04 2.03 2.01 1pg3A1 PRO 271 HD2 0.04 0.15 0.15 -0.04 3.68 3.98 1pg3A1 PRO 271 HD3 0.08 0.08 0.19 -0.04 3.65 3.96 1pg3A1 LYS 272 H 0.15 0.46 0.32 -0.55 8.42 8.80 1pg3A1 LYS 272 HA 0.22 0.23 0.86 -0.75 4.32 4.87 1pg3A1 LYS 272 HB2 0.14 -0.03 0.07 -0.04 1.87 2.01 1pg3A1 LYS 272 HB3 0.13 -0.04 -0.00 -0.04 1.79 1.84 1pg3A1 LYS 272 HG2 0.10 0.10 -0.02 -0.04 1.46 1.60 1pg3A1 LYS 272 HG3 0.09 -0.06 -0.04 -0.04 1.46 1.41 1pg3A1 LYS 272 HD2 0.11 -0.03 -0.02 -0.04 1.69 1.71 1pg3A1 LYS 272 HD3 0.14 0.15 -0.18 -0.04 1.68 1.75 1pg3A1 LYS 272 HE2 0.07 0.15 -0.04 -0.04 2.99 3.12 1pg3A1 LYS 272 HE3 0.06 -0.08 -0.04 -0.04 2.99 2.88 1pg3A1 GLY 273 H 0.06 0.23 0.07 -0.55 8.43 8.24 1pg3A1 GLY 273 HA2 -0.85 0.11 0.31 -0.51 4.01 3.07 1pg3A1 GLY 273 HA3 -0.51 0.06 0.29 -0.51 4.01 3.34 1pg3A1 VAL 274 H -0.07 0.60 0.30 -0.55 8.24 8.52 1pg3A1 VAL 274 HA -0.01 0.03 0.48 -0.75 4.13 3.88 1pg3A1 VAL 274 HB 0.07 0.03 0.21 -0.04 2.12 2.39 1pg3A1 VAL 274 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.66 1pg3A1 VAL 274 HG23 0.12 -0.00 0.07 -0.04 0.95 1.09 1pg3A1 LEU 275 H -0.20 0.61 0.47 -0.55 8.37 8.71 1pg3A1 LEU 275 HA -0.23 0.31 1.24 -0.75 4.35 4.91 1pg3A1 LEU 275 HB2 -0.04 -0.02 -0.05 -0.04 1.64 1.49 1pg3A1 LEU 275 HB3 -0.17 -0.07 0.04 -0.04 1.64 1.41 1pg3A1 LEU 275 HG -0.11 0.13 -0.03 -0.04 1.64 1.59 1pg3A1 LEU 275 HD13 0.11 -0.01 -0.10 -0.04 0.93 0.88 1pg3A1 LEU 275 HD23 -0.15 -0.02 -0.40 -0.04 0.89 0.28 1pg3A1 HIS 276 H -0.50 0.67 0.41 -0.55 8.41 8.43 1pg3A1 HIS 276 HA -0.27 0.08 1.00 -0.75 4.63 4.68 1pg3A1 HIS 276 HB2 -1.55 -0.01 0.14 -0.04 3.26 1.80 1pg3A1 HIS 276 HB3 -0.70 0.14 0.03 -0.04 3.20 2.63 1pg3A1 HIS 276 HD2 -0.22 -0.04 -0.13 -0.04 6.97 6.53 1pg3A1 HIS 276 HE1 0.16 0.13 -0.31 -0.04 7.75 7.69 1pg3A1 THR 277 H -0.06 0.14 0.10 -0.55 8.28 7.91 1pg3A1 THR 277 HA -0.09 0.11 0.78 -0.75 4.39 4.44 1pg3A1 THR 277 HB 0.02 -0.05 0.14 -0.04 4.32 4.38 1pg3A1 THR 277 HG23 -0.05 -0.00 -0.18 -0.04 1.22 0.94 1pg3A1 THR 278 H 0.03 0.32 0.15 -0.55 8.28 8.23 1pg3A1 THR 278 HA 0.03 0.15 0.84 -0.75 4.39 4.66 1pg3A1 THR 278 HB 0.01 0.07 0.13 -0.04 4.32 4.50 1pg3A1 THR 278 HG23 -0.08 -0.02 -0.16 -0.04 1.22 0.92 1pg3A1 GLY 279 H 0.13 0.62 0.33 -0.55 8.43 8.95 1pg3A1 GLY 279 HA2 0.00 0.07 0.31 -0.51 4.01 3.89 1pg3A1 GLY 279 HA3 0.38 0.08 0.38 -0.51 4.01 4.34 1pg3A1 GLY 280 H 0.29 0.19 -0.00 -0.55 8.43 8.37 1pg3A1 GLY 280 HA2 0.19 -0.01 0.27 -0.51 4.01 3.95 1pg3A1 GLY 280 HA3 -0.06 0.27 0.24 -0.51 4.01 3.95 1pg3A1 TYR 281 H 0.16 0.06 -0.64 -0.55 8.29 7.32 1pg3A1 TYR 281 HA -0.00 0.02 0.25 -0.75 4.56 4.08 1pg3A1 TYR 281 HB2 0.01 -0.03 -0.06 -0.04 3.06 2.94 1pg3A1 TYR 281 HB3 -0.02 0.16 -0.04 -0.04 2.98 3.04 1pg3A1 TYR 281 HD2 -0.13 0.05 -0.07 -0.04 7.15 6.96 1pg3A1 TYR 281 HE2 0.07 0.02 -0.04 -0.04 6.85 6.85 1pg3A1 LEU 282 H 0.06 0.63 -0.07 -0.55 8.37 8.45 1pg3A1 LEU 282 HA -0.30 -0.01 0.36 -0.75 4.35 3.64 1pg3A1 LEU 282 HB2 -0.04 0.06 0.12 -0.04 1.64 1.74 1pg3A1 LEU 282 HB3 -0.13 0.06 0.05 -0.04 1.64 1.58 1pg3A1 LEU 282 HG -0.13 0.03 -0.13 -0.04 1.64 1.38 1pg3A1 LEU 282 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.74 1pg3A1 LEU 282 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.63 1pg3A1 VAL 283 H 0.00 0.58 -0.21 -0.55 8.24 8.07 1pg3A1 VAL 283 HA 0.05 0.07 0.33 -0.75 4.13 3.84 1pg3A1 VAL 283 HB 0.15 0.01 0.04 -0.04 2.12 2.27 1pg3A1 VAL 283 HG13 0.37 -0.00 -0.21 -0.04 0.97 1.09 1pg3A1 VAL 283 HG23 0.08 0.06 -0.04 -0.04 0.95 1.00 1pg3A1 TYR 284 H 0.05 0.68 -0.20 -0.55 8.29 8.27 1pg3A1 TYR 284 HA 0.08 -0.00 0.34 -0.75 4.56 4.22 1pg3A1 TYR 284 HB2 -0.20 0.08 0.02 -0.04 3.06 2.91 1pg3A1 TYR 284 HB3 -0.16 0.11 -0.02 -0.04 2.98 2.87 1pg3A1 TYR 284 HD2 -0.18 -0.00 -0.13 -0.04 7.15 6.80 1pg3A1 TYR 284 HE2 0.26 0.13 -0.26 -0.04 6.85 6.94 1pg3A1 ALA 285 H -0.28 0.59 -0.23 -0.55 8.40 7.93 1pg3A1 ALA 285 HA -0.46 -0.04 0.43 -0.75 4.34 3.52 1pg3A1 ALA 285 HB3 -0.57 0.03 0.07 -0.04 1.41 0.91 1pg3A1 ALA 286 H -0.14 0.58 -0.12 -0.55 8.40 8.17 1pg3A1 ALA 286 HA -0.04 0.10 0.48 -0.75 4.34 4.13 1pg3A1 ALA 286 HB3 -0.04 0.03 0.02 -0.04 1.41 1.38 1pg3A1 THR 287 H -0.01 0.48 -0.25 -0.55 8.28 7.96 1pg3A1 THR 287 HA -0.08 0.08 0.45 -0.75 4.39 4.09 1pg3A1 THR 287 HB 0.26 -0.00 0.08 -0.04 4.32 4.62 1pg3A1 THR 287 HG23 0.58 -0.03 -0.12 -0.04 1.22 1.60 1pg3A1 THR 288 H -0.26 0.60 -0.07 -0.55 8.28 8.00 1pg3A1 THR 288 HA -0.55 0.00 0.39 -0.75 4.39 3.48 1pg3A1 THR 288 HB -0.92 -0.11 -0.04 -0.04 4.32 3.20 1pg3A1 THR 288 HG23 -1.48 -0.00 0.01 -0.04 1.22 -0.29 1pg3A1 PHE 289 H 0.02 0.58 -0.16 -0.55 8.34 8.23 1pg3A1 PHE 289 HA 0.19 -0.06 0.27 -0.75 4.62 4.26 1pg3A1 PHE 289 HB2 0.12 -0.05 0.02 -0.04 3.15 3.20 1pg3A1 PHE 289 HB3 -0.09 0.16 0.07 -0.04 3.06 3.17 1pg3A1 PHE 289 HD2 -0.11 0.04 -0.15 -0.04 7.28 7.02 1pg3A1 PHE 289 HE2 -1.43 0.02 -0.14 -0.04 7.38 5.79 1pg3A1 PHE 289 HZ -0.62 0.01 -0.14 -0.04 7.32 6.54 1pg3A1 LYS 290 H 0.05 0.48 -0.37 -0.55 8.42 8.03 1pg3A1 LYS 290 HA -0.21 -0.01 0.35 -0.75 4.32 3.69 1pg3A1 LYS 290 HB2 -0.02 0.19 0.16 -0.04 1.87 2.16 1pg3A1 LYS 290 HB3 -0.40 0.02 0.19 -0.04 1.79 1.57 1pg3A1 LYS 290 HG2 -0.23 -0.07 -0.19 -0.04 1.46 0.94 1pg3A1 LYS 290 HG3 0.03 0.04 0.02 -0.04 1.46 1.50 1pg3A1 LYS 290 HD2 -0.04 0.05 -0.00 -0.04 1.69 1.66 1pg3A1 LYS 290 HD3 -0.35 -0.05 -0.00 -0.04 1.68 1.23 1pg3A1 LYS 290 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.88 1pg3A1 LYS 290 HE3 0.03 0.06 -0.00 -0.04 2.99 3.03 1pg3A1 TYR 291 H -0.08 0.58 -0.03 -0.55 8.29 8.21 1pg3A1 TYR 291 HA 0.08 0.04 0.51 -0.75 4.56 4.44 1pg3A1 TYR 291 HB2 0.34 0.09 0.10 -0.04 3.06 3.54 1pg3A1 TYR 291 HB3 0.24 -0.08 -0.01 -0.04 2.98 3.08 1pg3A1 TYR 291 HD2 0.34 -0.03 -0.08 -0.04 7.15 7.35 1pg3A1 TYR 291 HE2 0.12 -0.01 -0.05 -0.04 6.85 6.87 1pg3A1 VAL 292 H -0.02 0.70 -0.05 -0.55 8.24 8.32 1pg3A1 VAL 292 HA -0.08 0.07 0.60 -0.75 4.13 3.97 1pg3A1 VAL 292 HB -0.37 0.09 0.02 -0.04 2.12 1.82 1pg3A1 VAL 292 HG13 -0.70 0.02 -0.11 -0.04 0.97 0.14 1pg3A1 VAL 292 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.80 1pg3A1 PHE 293 H -0.19 0.50 -0.15 -0.55 8.34 7.94 1pg3A1 PHE 293 HA -0.03 0.13 0.68 -0.75 4.62 4.64 1pg3A1 PHE 293 HB2 -0.49 0.19 0.01 -0.04 3.15 2.82 1pg3A1 PHE 293 HB3 -0.01 -0.06 0.02 -0.04 3.06 2.97 1pg3A1 PHE 293 HD2 -0.18 0.10 -0.07 -0.04 7.28 7.09 1pg3A1 PHE 293 HE2 -0.15 -0.07 -0.13 -0.04 7.38 6.99 1pg3A1 PHE 293 HZ -1.58 -0.09 -0.12 -0.04 7.32 5.49 1pg3A1 ASP 294 H 0.05 0.07 -0.67 -0.55 8.40 7.30 1pg3A1 ASP 294 HA 0.13 0.02 0.32 -0.75 4.63 4.35 1pg3A1 ASP 294 HB2 0.11 -0.05 -0.13 -0.04 2.71 2.60 1pg3A1 ASP 294 HB3 0.14 0.13 -0.07 -0.04 2.70 2.86 1pg3A1 TYR 295 H 0.03 0.33 -0.09 -0.55 8.29 8.01 1pg3A1 TYR 295 HA 0.06 0.03 0.31 -0.75 4.56 4.21 1pg3A1 TYR 295 HB2 -0.43 -0.03 -0.07 -0.04 3.06 2.49 1pg3A1 TYR 295 HB3 -0.18 -0.03 0.05 -0.04 2.98 2.78 1pg3A1 TYR 295 HD2 0.09 -0.03 -0.14 -0.04 7.15 7.03 1pg3A1 TYR 295 HE2 0.10 0.11 -0.07 -0.04 6.85 6.95 1pg3A1 HIS 296 H -0.31 0.15 0.20 -0.55 8.41 7.90 1pg3A1 HIS 296 HA -0.31 0.20 0.87 -0.75 4.63 4.64 1pg3A1 HIS 296 HB2 -0.15 -0.06 0.09 -0.04 3.26 3.10 1pg3A1 HIS 296 HB3 -0.14 0.05 0.00 -0.04 3.20 3.07 1pg3A1 HIS 296 HD2 -0.03 -0.07 0.02 -0.04 6.97 6.84 1pg3A1 HIS 296 HE1 0.02 -0.14 -0.16 -0.04 7.75 7.43 1pg3A1 PRO 297 HA -0.02 0.05 0.44 -0.51 4.44 4.39 1pg3A1 PRO 297 HB2 0.03 -0.00 0.03 -0.04 2.28 2.29 1pg3A1 PRO 297 HB3 0.05 0.09 0.13 -0.04 2.02 2.24 1pg3A1 PRO 297 HG2 -0.00 -0.00 0.11 -0.04 2.03 2.09 1pg3A1 PRO 297 HG3 0.00 0.02 0.09 -0.04 2.03 2.11 1pg3A1 PRO 297 HD2 -0.11 0.09 0.23 -0.04 3.68 3.85 1pg3A1 PRO 297 HD3 -0.11 0.18 0.16 -0.04 3.65 3.83 1pg3A1 GLY 298 H 0.15 0.17 0.22 -0.55 8.43 8.42 1pg3A1 GLY 298 HA2 0.09 -0.05 0.37 -0.51 4.01 3.91 1pg3A1 GLY 298 HA3 0.04 0.15 0.78 -0.51 4.01 4.48 1pg3A1 ASP 299 H 0.01 0.52 -0.02 -0.55 8.40 8.37 1pg3A1 ASP 299 HA 0.11 0.06 0.52 -0.75 4.63 4.56 1pg3A1 ASP 299 HB2 0.27 -0.03 0.11 -0.04 2.71 3.01 1pg3A1 ASP 299 HB3 0.24 -0.03 -0.07 -0.04 2.70 2.79 1pg3A1 ILE 300 H 0.15 0.17 0.27 -0.55 8.25 8.29 1pg3A1 ILE 300 HA 0.18 0.17 0.77 -0.75 4.18 4.54 1pg3A1 ILE 300 HB 0.12 -0.11 0.32 -0.04 1.89 2.17 1pg3A1 ILE 300 HG12 0.10 0.02 0.15 -0.04 1.49 1.71 1pg3A1 ILE 300 HG13 0.09 0.19 0.05 -0.04 1.21 1.51 1pg3A1 ILE 300 HG23 0.08 0.03 -0.20 -0.04 0.93 0.81 1pg3A1 ILE 300 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.84 1pg3A1 TYR 301 H 0.31 0.72 0.32 -0.55 8.29 9.08 1pg3A1 TYR 301 HA 0.16 0.12 1.01 -0.75 4.56 5.09 1pg3A1 TYR 301 HB2 0.23 -0.00 -0.07 -0.04 3.06 3.18 1pg3A1 TYR 301 HB3 0.18 0.14 0.11 -0.04 2.98 3.37 1pg3A1 TYR 301 HD2 -0.03 -0.02 -0.11 -0.04 7.15 6.95 1pg3A1 TYR 301 HE2 -0.93 0.13 -0.06 -0.04 6.85 5.96 1pg3A1 TRP 302 H -0.20 0.74 0.33 -0.55 7.97 8.29 1pg3A1 TRP 302 HA -0.21 0.11 1.12 -0.75 4.62 4.89 1pg3A1 TRP 302 HB2 -0.07 0.02 -0.13 -0.04 3.23 3.01 1pg3A1 TRP 302 HB3 -0.11 0.00 0.16 -0.04 3.23 3.25 1pg3A1 TRP 302 HD1 -0.04 0.31 -0.06 -0.04 7.22 7.39 1pg3A1 TRP 302 HE1 0.10 -0.04 -0.14 -0.04 10.20 10.08 1pg3A1 TRP 302 HE3 -0.06 0.03 -0.11 -0.04 7.59 7.40 1pg3A1 TRP 302 HZ2 -0.35 -0.03 -0.11 -0.04 7.44 6.90 1pg3A1 TRP 302 HZ3 -0.14 0.21 0.01 -0.04 7.13 7.17 1pg3A1 TRP 302 HH2 -0.47 -0.05 -0.03 -0.04 7.19 6.60 1pg3A1 CYS 303 H 0.10 0.32 0.22 -0.55 8.50 8.58 1pg3A1 CYS 303 HA -0.11 0.17 0.92 -0.75 4.58 4.81 1pg3A1 CYS 303 HB2 0.32 0.10 0.08 -0.04 2.97 3.43 1pg3A1 CYS 303 HB3 0.27 0.07 0.21 -0.04 2.97 3.48 1pg3A1 THR 304 H -0.27 0.51 0.27 -0.55 8.28 8.24 1pg3A1 THR 304 HA 0.18 0.19 0.66 -0.75 4.39 4.66 1pg3A1 THR 304 HB -0.03 -0.03 0.11 -0.04 4.32 4.33 1pg3A1 THR 304 HG23 -1.02 0.02 -0.08 -0.04 1.22 0.11 1pg3A1 ALA 305 H 0.03 0.08 -0.20 -0.55 8.40 7.76 1pg3A1 ALA 305 HA 0.11 -0.02 0.35 -0.75 4.34 4.03 1pg3A1 ALA 305 HB3 0.16 0.00 -0.15 -0.04 1.41 1.38 1pg3A1 ASP 306 H 0.34 0.04 0.16 -0.55 8.40 8.39 1pg3A1 ASP 306 HA 0.15 0.22 0.49 -0.75 4.63 4.75 1pg3A1 ASP 306 HB2 0.28 0.12 0.16 -0.04 2.71 3.24 1pg3A1 ASP 306 HB3 -0.07 -0.10 0.09 -0.04 2.70 2.58 1pg3A1 VAL 307 H 0.06 0.20 0.12 -0.55 8.24 8.07 1pg3A1 VAL 307 HA 0.07 0.10 0.26 -0.75 4.13 3.81 1pg3A1 VAL 307 HB -0.01 0.04 0.04 -0.04 2.12 2.15 1pg3A1 VAL 307 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.64 1pg3A1 VAL 307 HG23 -0.15 0.01 -0.11 -0.04 0.95 0.67 1pg3A1 GLY 308 H -0.09 -0.03 -0.45 -0.55 8.43 7.31 1pg3A1 GLY 308 HA2 0.01 0.16 0.30 -0.51 4.01 3.96 1pg3A1 GLY 308 HA3 -0.24 -0.10 0.18 -0.51 4.01 3.34 1pg3A1 TRP 309 H 0.01 0.42 -0.36 -0.55 7.97 7.50 1pg3A1 TRP 309 HA -0.02 0.23 0.82 -0.75 4.62 4.90 1pg3A1 TRP 309 HB2 -0.00 0.00 0.04 -0.04 3.23 3.23 1pg3A1 TRP 309 HB3 -0.06 -0.06 0.11 -0.04 3.23 3.18 1pg3A1 TRP 309 HD1 -0.10 -0.13 0.08 -0.04 7.22 7.02 1pg3A1 TRP 309 HE1 -0.60 0.04 0.01 -0.04 10.20 9.60 1pg3A1 TRP 309 HE3 0.01 0.02 0.10 -0.04 7.59 7.68 1pg3A1 TRP 309 HZ2 -1.41 0.01 -0.03 -0.04 7.44 5.97 1pg3A1 TRP 309 HZ3 0.24 0.10 0.08 -0.04 7.13 7.51 1pg3A1 TRP 309 HH2 -0.13 0.05 -0.01 -0.04 7.19 7.06 1pg3A1 VAL 310 H 0.20 0.17 0.12 -0.55 8.24 8.19 1pg3A1 VAL 310 HA -0.05 0.15 0.31 -0.75 4.13 3.78 1pg3A1 VAL 310 HB 0.10 0.02 0.12 -0.04 2.12 2.33 1pg3A1 VAL 310 HG13 -0.31 -0.01 -0.16 -0.04 0.97 0.45 1pg3A1 VAL 310 HG23 0.48 0.04 -0.04 -0.04 0.95 1.38 1pg3A1 THR 311 H 0.22 0.06 -0.31 -0.55 8.28 7.70 1pg3A1 THR 311 HA 1.02 0.10 0.22 -0.75 4.39 4.98 1pg3A1 THR 311 HB 0.28 -0.02 -0.11 -0.04 4.32 4.43 1pg3A1 THR 311 HG23 0.53 0.03 -0.17 -0.04 1.22 1.57 1pg3A1 GLY 312 H 0.32 0.15 -0.47 -0.55 8.43 7.89 1pg3A1 GLY 312 HA2 0.23 0.08 0.14 -0.51 4.01 3.95 1pg3A1 GLY 312 HA3 0.22 0.17 0.03 -0.51 4.01 3.92 1pg3A1 HIS 313 H 0.34 0.35 -0.22 -0.55 8.41 8.34 1pg3A1 HIS 313 HA -0.25 0.02 0.43 -0.75 4.63 4.08 1pg3A1 HIS 313 HB2 0.06 0.06 0.14 -0.04 3.26 3.49 1pg3A1 HIS 313 HB3 -0.10 -0.01 -0.05 -0.04 3.20 3.00 1pg3A1 HIS 313 HD2 -1.90 0.00 -0.08 -0.04 6.97 4.94 1pg3A1 HIS 313 HE1 -0.09 0.00 -0.03 -0.04 7.75 7.58 1pg3A1 SER 314 H 0.33 0.66 -0.02 -0.55 8.46 8.88 1pg3A1 SER 314 HA -0.00 0.04 0.59 -0.75 4.49 4.36 1pg3A1 SER 314 HB2 0.20 -0.03 0.05 -0.04 3.95 4.12 1pg3A1 SER 314 HB3 -1.07 -0.03 0.01 -0.04 3.93 2.81 1pg3A1 TYR 315 H 0.30 0.73 -0.05 -0.55 8.29 8.72 1pg3A1 TYR 315 HA 0.05 0.23 0.97 -0.75 4.56 5.05 1pg3A1 TYR 315 HB2 0.64 -0.01 0.00 -0.04 3.06 3.65 1pg3A1 TYR 315 HB3 0.55 0.02 0.08 -0.04 2.98 3.59 1pg3A1 TYR 315 HD2 0.38 0.00 -0.09 -0.04 7.15 7.41 1pg3A1 TYR 315 HE2 -1.23 -0.02 -0.10 -0.04 6.85 5.46 1pg3A1 LEU 316 H 0.11 0.06 -0.25 -0.55 8.37 7.75 1pg3A1 LEU 316 HA 0.28 0.15 0.82 -0.75 4.35 4.86 1pg3A1 LEU 316 HB2 0.21 -0.06 -0.05 -0.04 1.64 1.70 1pg3A1 LEU 316 HB3 0.08 0.42 0.19 -0.04 1.64 2.30 1pg3A1 LEU 316 HG 0.05 -0.05 -0.24 -0.04 1.64 1.35 1pg3A1 LEU 316 HD13 0.19 0.01 0.02 -0.04 0.93 1.11 1pg3A1 LEU 316 HD23 0.10 0.01 -0.08 -0.04 0.89 0.88 1pg3A1 LEU 317 H -0.09 0.11 -0.03 -0.55 8.37 7.81 1pg3A1 LEU 317 HA -0.10 0.29 1.02 -0.75 4.35 4.79 1pg3A1 LEU 317 HB2 -0.59 0.00 0.20 -0.04 1.64 1.22 1pg3A1 LEU 317 HB3 -0.29 -0.00 -0.03 -0.04 1.64 1.27 1pg3A1 LEU 317 HG -0.16 0.05 -0.14 -0.04 1.64 1.34 1pg3A1 LEU 317 HD13 -0.32 -0.02 -0.06 -0.04 0.93 0.49 1pg3A1 LEU 317 HD23 -0.09 0.05 -0.23 -0.04 0.89 0.58 1pg3A1 TYR 318 H -0.34 0.38 0.17 -0.55 8.29 7.95 1pg3A1 TYR 318 HA -0.05 0.03 0.33 -0.75 4.56 4.11 1pg3A1 TYR 318 HB2 0.01 0.09 0.18 -0.04 3.06 3.29 1pg3A1 TYR 318 HB3 0.02 -0.01 -0.01 -0.04 2.98 2.93 1pg3A1 TYR 318 HD2 0.19 0.01 -0.10 -0.04 7.15 7.21 1pg3A1 TYR 318 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.72 1pg3A1 GLY 319 H -0.20 0.40 0.01 -0.55 8.43 8.09 1pg3A1 GLY 319 HA2 -0.26 -0.06 0.10 -0.51 4.01 3.29 1pg3A1 GLY 319 HA3 -0.41 0.17 0.23 -0.51 4.01 3.48 1pg3A1 PRO 320 HA -1.52 0.09 0.41 -0.51 4.44 2.91 1pg3A1 PRO 320 HB2 -0.48 0.06 -0.25 -0.04 2.28 1.57 1pg3A1 PRO 320 HB3 -1.54 -0.01 -0.15 -0.04 2.02 0.29 1pg3A1 PRO 320 HG2 -0.25 0.20 -0.35 -0.04 2.03 1.59 1pg3A1 PRO 320 HG3 -0.17 0.09 -0.53 -0.04 2.03 1.37 1pg3A1 PRO 320 HD2 -0.30 -0.12 -0.69 -0.04 3.68 2.53 1pg3A1 PRO 320 HD3 -0.57 0.09 -0.19 -0.04 3.65 2.93 1pg3A1 LEU 321 H -0.18 0.66 -0.14 -0.55 8.37 8.17 1pg3A1 LEU 321 HA 0.05 0.12 0.52 -0.75 4.35 4.29 1pg3A1 LEU 321 HB2 0.06 -0.01 0.07 -0.04 1.64 1.72 1pg3A1 LEU 321 HB3 0.17 0.12 0.10 -0.04 1.64 1.99 1pg3A1 LEU 321 HG -0.07 0.12 0.09 -0.04 1.64 1.74 1pg3A1 LEU 321 HD13 -0.01 -0.07 -0.09 -0.04 0.93 0.71 1pg3A1 LEU 321 HD23 -0.13 0.02 -0.00 -0.04 0.89 0.73 1pg3A1 ALA 322 H -0.07 0.53 -0.17 -0.55 8.40 8.14 1pg3A1 ALA 322 HA 0.12 0.11 0.25 -0.75 4.34 4.07 1pg3A1 ALA 322 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.36 1pg3A1 CYS 323 H -0.16 0.21 -0.45 -0.55 8.50 7.56 1pg3A1 CYS 323 HA 0.05 0.14 0.60 -0.75 4.58 4.61 1pg3A1 CYS 323 HB2 -0.16 0.02 0.02 -0.04 2.97 2.81 1pg3A1 CYS 323 HB3 0.05 -0.05 0.09 -0.04 2.97 3.02 1pg3A1 GLY 324 H -0.22 0.45 -0.60 -0.55 8.43 7.51 1pg3A1 GLY 324 HA2 -0.94 0.07 0.30 -0.51 4.01 2.93 1pg3A1 GLY 324 HA3 -0.73 -0.04 0.39 -0.51 4.01 3.12 1pg3A1 ALA 325 H -0.22 0.54 -0.05 -0.55 8.40 8.11 1pg3A1 ALA 325 HA 0.10 0.06 0.58 -0.75 4.34 4.32 1pg3A1 ALA 325 HB3 -0.53 -0.02 -0.06 -0.04 1.41 0.76 1pg3A1 THR 326 H 0.20 0.23 0.19 -0.55 8.28 8.35 1pg3A1 THR 326 HA 0.05 0.31 0.80 -0.75 4.39 4.80 1pg3A1 THR 326 HB 0.15 0.02 0.22 -0.04 4.32 4.67 1pg3A1 THR 326 HG23 0.03 -0.06 -0.27 -0.04 1.22 0.88 1pg3A1 THR 327 H -0.01 0.73 0.28 -0.55 8.28 8.73 1pg3A1 THR 327 HA 0.25 0.28 1.05 -0.75 4.39 5.21 1pg3A1 THR 327 HB 0.04 -0.05 -0.11 -0.04 4.32 4.15 1pg3A1 THR 327 HG23 -0.02 0.05 0.06 -0.04 1.22 1.26 1pg3A1 LEU 328 H 0.14 0.48 0.43 -0.55 8.37 8.86 1pg3A1 LEU 328 HA -0.13 0.14 1.06 -0.75 4.35 4.66 1pg3A1 LEU 328 HB2 -0.18 0.07 -0.02 -0.04 1.64 1.46 1pg3A1 LEU 328 HB3 -0.33 -0.10 0.15 -0.04 1.64 1.32 1pg3A1 LEU 328 HG -0.52 0.06 -0.08 -0.04 1.64 1.06 1pg3A1 LEU 328 HD13 -0.60 -0.01 -0.15 -0.04 0.93 0.12 1pg3A1 LEU 328 HD23 -1.18 -0.03 -0.42 -0.04 0.89 -0.79 1pg3A1 MET 329 H -0.05 0.66 0.31 -0.55 8.47 8.85 1pg3A1 MET 329 HA 0.18 0.21 0.90 -0.75 4.52 5.05 1pg3A1 MET 329 HB2 0.10 0.05 -0.10 -0.04 2.15 2.16 1pg3A1 MET 329 HB3 0.21 -0.06 0.06 -0.04 2.03 2.20 1pg3A1 MET 329 HG2 0.27 0.05 -0.52 -0.04 2.63 2.40 1pg3A1 MET 329 HG3 0.15 0.04 -0.14 -0.04 2.56 2.57 1pg3A1 MET 329 HE3 -0.02 0.00 -0.15 -0.04 2.10 1.90 1pg3A1 PHE 330 H 0.38 0.28 0.10 -0.55 8.34 8.54 1pg3A1 PHE 330 HA -0.28 0.13 0.81 -0.75 4.62 4.53 1pg3A1 PHE 330 HB2 0.00 0.02 -0.04 -0.04 3.15 3.09 1pg3A1 PHE 330 HB3 0.43 0.04 0.06 -0.04 3.06 3.55 1pg3A1 PHE 330 HD2 0.06 0.09 -0.08 -0.04 7.28 7.31 1pg3A1 PHE 330 HE2 0.07 -0.01 -0.50 -0.04 7.38 6.90 1pg3A1 PHE 330 HZ 0.14 0.15 -0.05 -0.04 7.32 7.52 1pg3A1 GLU 331 H -0.50 0.65 0.27 -0.55 8.60 8.47 1pg3A1 GLU 331 HA -0.10 0.11 0.74 -0.75 4.29 4.29 1pg3A1 GLU 331 HB2 0.05 0.12 0.13 -0.04 2.09 2.36 1pg3A1 GLU 331 HB3 -0.41 -0.11 0.15 -0.04 1.99 1.59 1pg3A1 GLU 331 HG2 -0.14 0.07 -0.10 -0.04 2.34 2.13 1pg3A1 GLU 331 HG3 0.03 -0.06 0.17 -0.04 2.34 2.44 1pg3A1 GLY 332 H -1.65 0.13 -0.08 -0.55 8.43 6.29 1pg3A1 GLY 332 HA2 -0.32 0.11 0.79 -0.51 4.01 4.09 1pg3A1 GLY 332 HA3 -0.40 -0.04 0.47 -0.51 4.01 3.52 1pg3A1 VAL 333 H 0.11 0.12 0.21 -0.55 8.24 8.13 1pg3A1 VAL 333 HA 0.23 0.30 0.91 -0.75 4.13 4.82 1pg3A1 VAL 333 HB 0.16 0.02 0.05 -0.04 2.12 2.31 1pg3A1 VAL 333 HG13 0.03 0.00 -0.13 -0.04 0.97 0.84 1pg3A1 VAL 333 HG23 0.22 -0.05 -0.08 -0.04 0.95 1.00 1pg3A1 PRO 334 HA 0.21 0.08 0.38 -0.51 4.44 4.59 1pg3A1 PRO 334 HB2 0.09 0.05 0.02 -0.04 2.28 2.39 1pg3A1 PRO 334 HB3 0.05 0.04 0.09 -0.04 2.02 2.15 1pg3A1 PRO 334 HG2 0.05 -0.01 0.09 -0.04 2.03 2.12 1pg3A1 PRO 334 HG3 0.12 0.09 0.07 -0.04 2.03 2.28 1pg3A1 PRO 334 HD2 0.15 0.09 0.17 -0.04 3.68 4.06 1pg3A1 PRO 334 HD3 0.24 0.23 0.25 -0.04 3.65 4.32 1pg3A1 ASN 335 H 0.20 0.05 -0.41 -0.55 8.53 7.83 1pg3A1 ASN 335 HA 0.12 0.31 0.91 -0.75 4.76 5.34 1pg3A1 ASN 335 HB2 0.09 0.00 0.00 -0.04 2.88 2.93 1pg3A1 ASN 335 HB3 0.08 0.06 -0.09 -0.04 2.79 2.80 1pg3A1 ASN 335 HD21 0.08 -0.01 -0.07 -0.04 7.03 6.98 1pg3A1 ASN 335 HD22 0.06 0.08 -0.10 -0.04 7.74 7.73 1pg3A1 TRP 336 H 0.34 0.43 -0.14 -0.55 7.97 8.05 1pg3A1 TRP 336 HA 0.05 0.22 0.62 -0.75 4.62 4.76 1pg3A1 TRP 336 HB2 0.06 -0.02 -0.15 -0.04 3.23 3.08 1pg3A1 TRP 336 HB3 0.08 -0.09 0.11 -0.04 3.23 3.29 1pg3A1 TRP 336 HD1 0.03 0.04 0.02 -0.04 7.22 7.27 1pg3A1 TRP 336 HE1 0.02 0.02 0.01 -0.04 10.20 10.21 1pg3A1 TRP 336 HE3 0.05 0.09 -0.28 -0.04 7.59 7.40 1pg3A1 TRP 336 HZ2 0.01 0.04 -0.07 -0.04 7.44 7.38 1pg3A1 TRP 336 HZ3 0.01 0.03 -0.09 -0.04 7.13 7.04 1pg3A1 TRP 336 HH2 0.01 -0.00 -0.05 -0.04 7.19 7.10 1pg3A1 PRO 337 HA -1.95 0.06 0.37 -0.51 4.44 2.41 1pg3A1 PRO 337 HB2 -0.43 0.04 0.01 -0.04 2.28 1.86 1pg3A1 PRO 337 HB3 -0.83 0.03 0.09 -0.04 2.02 1.27 1pg3A1 PRO 337 HG2 -0.42 0.02 0.12 -0.04 2.03 1.70 1pg3A1 PRO 337 HG3 -1.50 0.00 0.08 -0.04 2.03 0.57 1pg3A1 PRO 337 HD2 -0.18 0.05 0.26 -0.04 3.68 3.78 1pg3A1 PRO 337 HD3 -0.03 0.23 0.53 -0.04 3.65 4.35 1pg3A1 THR 338 H -0.14 0.17 -0.12 -0.55 8.28 7.63 1pg3A1 THR 338 HA -0.08 0.33 0.90 -0.75 4.39 4.78 1pg3A1 THR 338 HB -0.04 0.09 0.11 -0.04 4.32 4.44 1pg3A1 THR 338 HG23 -0.13 0.01 -0.19 -0.04 1.22 0.87 1pg3A1 PRO 339 HA 0.06 0.02 0.49 -0.51 4.44 4.50 1pg3A1 PRO 339 HB2 0.06 0.03 -0.06 -0.04 2.28 2.26 1pg3A1 PRO 339 HB3 0.04 0.05 0.11 -0.04 2.02 2.17 1pg3A1 PRO 339 HG2 0.03 0.18 -0.10 -0.04 2.03 2.10 1pg3A1 PRO 339 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 1pg3A1 PRO 339 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 1pg3A1 PRO 339 HD3 0.01 0.18 0.18 -0.04 3.65 3.98 1pg3A1 ALA 340 H 0.01 0.01 -0.55 -0.55 8.40 7.33 1pg3A1 ALA 340 HA 0.05 0.44 0.82 -0.75 4.34 4.90 1pg3A1 ALA 340 HB3 0.01 0.06 -0.01 -0.04 1.41 1.43 1pg3A1 ARG 341 H 0.04 0.51 -0.22 -0.55 8.46 8.24 1pg3A1 ARG 341 HA 0.01 -0.02 0.35 -0.75 4.34 3.92 1pg3A1 ARG 341 HB2 0.07 -0.09 -0.10 -0.04 1.90 1.74 1pg3A1 ARG 341 HB3 0.13 0.19 -0.05 -0.04 1.80 2.03 1pg3A1 ARG 341 HG2 0.31 0.29 0.07 -0.04 1.67 2.30 1pg3A1 ARG 341 HG3 0.02 -0.07 -0.21 -0.04 1.67 1.36 1pg3A1 ARG 341 HD2 0.00 -0.09 0.07 -0.04 3.22 3.16 1pg3A1 ARG 341 HD3 0.06 -0.02 0.05 -0.04 3.22 3.26 1pg3A1 MET 342 H 0.07 0.52 0.02 -0.55 8.47 8.53 1pg3A1 MET 342 HA 0.17 0.01 0.33 -0.75 4.52 4.28 1pg3A1 MET 342 HB2 0.04 -0.02 0.17 -0.04 2.15 2.30 1pg3A1 MET 342 HB3 0.05 0.07 0.09 -0.04 2.03 2.20 1pg3A1 MET 342 HG2 -0.03 0.03 -0.24 -0.04 2.63 2.35 1pg3A1 MET 342 HG3 -0.31 -0.03 -0.00 -0.04 2.56 2.18 1pg3A1 MET 342 HE3 0.09 0.02 -0.09 -0.04 2.10 2.07 1pg3A1 CYS 343 H 0.06 0.27 -0.24 -0.55 8.50 8.03 1pg3A1 CYS 343 HA 0.07 0.05 0.50 -0.75 4.58 4.44 1pg3A1 CYS 343 HB2 0.02 0.18 0.11 -0.04 2.97 3.24 1pg3A1 CYS 343 HB3 -0.00 -0.08 0.03 -0.04 2.97 2.87 1pg3A1 GLN 344 H 0.01 0.54 -0.16 -0.55 8.47 8.30 1pg3A1 GLN 344 HA -0.04 -0.01 0.44 -0.75 4.36 4.00 1pg3A1 GLN 344 HB2 -0.04 0.13 0.18 -0.04 2.15 2.39 1pg3A1 GLN 344 HB3 -0.06 -0.07 0.02 -0.04 2.02 1.87 1pg3A1 GLN 344 HG2 -0.03 -0.03 -0.04 -0.04 2.40 2.25 1pg3A1 GLN 344 HG3 -0.01 0.33 0.01 -0.04 2.39 2.68 1pg3A1 GLN 344 HE21 -0.04 -0.09 -0.10 -0.04 6.97 6.69 1pg3A1 GLN 344 HE22 -0.03 0.10 -0.10 -0.04 7.69 7.63 1pg3A1 VAL 345 H -0.04 0.58 -0.18 -0.55 8.24 8.06 1pg3A1 VAL 345 HA -0.23 0.01 0.39 -0.75 4.13 3.55 1pg3A1 VAL 345 HB -0.12 0.19 0.09 -0.04 2.12 2.25 1pg3A1 VAL 345 HG13 -0.94 -0.02 -0.18 -0.04 0.97 -0.21 1pg3A1 VAL 345 HG23 -0.42 0.03 -0.03 -0.04 0.95 0.49 1pg3A1 VAL 346 H 0.10 0.34 -0.25 -0.55 8.24 7.88 1pg3A1 VAL 346 HA 0.14 0.01 0.35 -0.75 4.13 3.88 1pg3A1 VAL 346 HB 0.07 0.15 0.22 -0.04 2.12 2.51 1pg3A1 VAL 346 HG13 0.05 0.00 -0.14 -0.04 0.97 0.84 1pg3A1 VAL 346 HG23 0.27 0.08 0.01 -0.04 0.95 1.27 1pg3A1 ASP 347 H -0.02 0.52 -0.13 -0.55 8.40 8.22 1pg3A1 ASP 347 HA -0.02 0.00 0.52 -0.75 4.63 4.38 1pg3A1 ASP 347 HB2 -0.05 0.16 0.18 -0.04 2.71 2.95 1pg3A1 ASP 347 HB3 -0.04 0.00 0.06 -0.04 2.70 2.67 1pg3A1 LYS 348 H -0.14 0.58 -0.08 -0.55 8.42 8.22 1pg3A1 LYS 348 HA -0.18 -0.02 0.38 -0.75 4.32 3.75 1pg3A1 LYS 348 HB2 -0.25 0.05 0.12 -0.04 1.87 1.75 1pg3A1 LYS 348 HB3 -0.54 0.05 0.15 -0.04 1.79 1.42 1pg3A1 LYS 348 HG2 -0.79 0.02 -0.18 -0.04 1.46 0.46 1pg3A1 LYS 348 HG3 -0.26 -0.05 0.03 -0.04 1.46 1.15 1pg3A1 LYS 348 HD2 -0.20 -0.05 -0.03 -0.04 1.69 1.37 1pg3A1 LYS 348 HD3 -0.41 -0.01 -0.04 -0.04 1.68 1.17 1pg3A1 LYS 348 HE2 -0.07 -0.02 -0.07 -0.04 2.99 2.79 1pg3A1 LYS 348 HE3 -0.10 -0.04 -0.04 -0.04 2.99 2.78 1pg3A1 HIS 349 H -0.16 0.49 -0.28 -0.55 8.41 7.92 1pg3A1 HIS 349 HA 0.00 0.19 0.84 -0.75 4.63 4.91 1pg3A1 HIS 349 HB2 -0.15 0.04 -0.04 -0.04 3.26 3.08 1pg3A1 HIS 349 HB3 -0.06 -0.02 0.06 -0.04 3.20 3.13 1pg3A1 HIS 349 HD2 -0.38 0.00 -0.09 -0.04 6.97 6.47 1pg3A1 HIS 349 HE1 0.02 -0.03 -0.11 -0.04 7.75 7.59 1pg3A1 GLN 350 H 0.00 0.25 -0.41 -0.55 8.47 7.77 1pg3A1 GLN 350 HA 0.02 -0.03 0.35 -0.75 4.36 3.95 1pg3A1 GLN 350 HB2 0.06 0.09 -0.14 -0.04 2.15 2.12 1pg3A1 GLN 350 HB3 0.04 -0.02 0.17 -0.04 2.02 2.17 1pg3A1 GLN 350 HG2 0.02 0.06 -0.12 -0.04 2.40 2.32 1pg3A1 GLN 350 HG3 0.02 -0.05 -0.03 -0.04 2.39 2.29 1pg3A1 GLN 350 HE21 -0.00 -0.08 -0.00 -0.04 6.97 6.84 1pg3A1 GLN 350 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1pg3A1 VAL 351 H 0.07 0.35 -0.05 -0.55 8.24 8.06 1pg3A1 VAL 351 HA 0.11 0.09 0.39 -0.75 4.13 3.97 1pg3A1 VAL 351 HB 0.17 -0.10 -0.00 -0.04 2.12 2.14 1pg3A1 VAL 351 HG13 0.22 -0.03 -0.24 -0.04 0.97 0.89 1pg3A1 VAL 351 HG23 0.16 0.00 -0.13 -0.04 0.95 0.94 1pg3A1 ASN 352 H 0.13 0.50 0.43 -0.55 8.53 9.04 1pg3A1 ASN 352 HA 0.05 0.41 0.84 -0.75 4.76 5.30 1pg3A1 ASN 352 HB2 0.12 -0.07 0.14 -0.04 2.88 3.03 1pg3A1 ASN 352 HB3 0.06 -0.00 0.18 -0.04 2.79 2.99 1pg3A1 ASN 352 HD21 0.04 -0.09 0.02 -0.04 7.03 6.96 1pg3A1 ASN 352 HD22 0.03 0.67 0.11 -0.04 7.74 8.50 1pg3A1 ILE 353 H 0.14 0.37 0.25 -0.55 8.25 8.46 1pg3A1 ILE 353 HA 0.10 0.34 1.09 -0.75 4.18 4.95 1pg3A1 ILE 353 HB 0.28 -0.14 0.14 -0.04 1.89 2.13 1pg3A1 ILE 353 HG12 0.18 0.12 -0.12 -0.04 1.49 1.64 1pg3A1 ILE 353 HG13 0.19 -0.15 -0.42 -0.04 1.21 0.78 1pg3A1 ILE 353 HG23 0.16 -0.01 -0.19 -0.04 0.93 0.86 1pg3A1 ILE 353 HD13 0.29 0.01 -0.14 -0.04 0.88 1.00 1pg3A1 LEU 354 H 0.04 0.63 0.30 -0.55 8.37 8.80 1pg3A1 LEU 354 HA -0.09 0.26 1.03 -0.75 4.35 4.79 1pg3A1 LEU 354 HB2 0.01 0.03 -0.05 -0.04 1.64 1.58 1pg3A1 LEU 354 HB3 -0.01 0.03 0.15 -0.04 1.64 1.76 1pg3A1 LEU 354 HG -0.05 -0.09 -0.25 -0.04 1.64 1.20 1pg3A1 LEU 354 HD13 -0.62 0.02 -0.04 -0.04 0.93 0.26 1pg3A1 LEU 354 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1pg3A1 TYR 355 H -0.18 0.70 0.29 -0.55 8.29 8.54 1pg3A1 TYR 355 HA 0.07 0.13 0.91 -0.75 4.56 4.92 1pg3A1 TYR 355 HB2 -0.10 0.07 -0.18 -0.04 3.06 2.81 1pg3A1 TYR 355 HB3 -0.19 -0.03 0.18 -0.04 2.98 2.90 1pg3A1 TYR 355 HD2 0.26 -0.01 -0.14 -0.04 7.15 7.22 1pg3A1 TYR 355 HE2 0.31 0.03 -0.19 -0.04 6.85 6.96 1pg3A1 THR 356 H 0.00 0.58 0.18 -0.55 8.28 8.49 1pg3A1 THR 356 HA -0.29 0.10 0.99 -0.75 4.39 4.45 1pg3A1 THR 356 HB -0.30 0.05 -0.11 -0.04 4.32 3.91 1pg3A1 THR 356 HG23 -0.23 0.04 -0.09 -0.04 1.22 0.90 1pg3A1 ALA 357 H -0.19 0.11 0.19 -0.55 8.40 7.97 1pg3A1 ALA 357 HA -0.17 0.27 1.18 -0.75 4.34 4.87 1pg3A1 ALA 357 HB3 -0.17 -0.00 0.10 -0.04 1.41 1.29 1pg3A1 PRO 358 HA -0.12 0.03 0.37 -0.51 4.44 4.22 1pg3A1 PRO 358 HB2 -0.05 0.03 -0.03 -0.04 2.28 2.20 1pg3A1 PRO 358 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 1pg3A1 PRO 358 HG2 -0.01 0.32 -0.17 -0.04 2.03 2.13 1pg3A1 PRO 358 HG3 -0.02 -0.01 -0.04 -0.04 2.03 1.92 1pg3A1 PRO 358 HD2 -0.10 0.14 0.20 -0.04 3.68 3.87 1pg3A1 PRO 358 HD3 -0.09 0.12 0.32 -0.04 3.65 3.95 1pg3A1 THR 359 H -0.11 0.13 -0.27 -0.55 8.28 7.49 1pg3A1 THR 359 HA -0.05 0.30 0.46 -0.75 4.39 4.35 1pg3A1 THR 359 HB -0.11 -0.01 -0.04 -0.04 4.32 4.12 1pg3A1 THR 359 HG23 -0.03 0.02 -0.20 -0.04 1.22 0.97 1pg3A1 ALA 360 H -0.09 0.14 -0.13 -0.55 8.40 7.76 1pg3A1 ALA 360 HA -0.03 0.05 0.42 -0.75 4.34 4.02 1pg3A1 ALA 360 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 1pg3A1 ILE 361 H -0.13 0.43 -0.16 -0.55 8.25 7.84 1pg3A1 ILE 361 HA -0.02 0.05 0.38 -0.75 4.18 3.84 1pg3A1 ILE 361 HB -0.14 0.08 0.09 -0.04 1.89 1.87 1pg3A1 ILE 361 HG12 -0.45 0.01 -0.06 -0.04 1.49 0.94 1pg3A1 ILE 361 HG13 -0.31 0.14 -0.11 -0.04 1.21 0.89 1pg3A1 ILE 361 HG23 0.07 -0.00 -0.10 -0.04 0.93 0.86 1pg3A1 ILE 361 HD13 -0.86 -0.00 -0.19 -0.04 0.88 -0.22 1pg3A1 ARG 362 H -0.10 0.67 -0.09 -0.55 8.46 8.39 1pg3A1 ARG 362 HA -0.20 -0.02 0.52 -0.75 4.34 3.89 1pg3A1 ARG 362 HB2 -0.06 0.15 0.31 -0.04 1.90 2.27 1pg3A1 ARG 362 HB3 -0.07 -0.00 0.17 -0.04 1.80 1.86 1pg3A1 ARG 362 HG2 -0.06 -0.14 0.11 -0.04 1.67 1.54 1pg3A1 ARG 362 HG3 -0.05 0.14 0.14 -0.04 1.67 1.86 1pg3A1 ARG 362 HD2 -0.02 0.37 0.20 -0.04 3.22 3.73 1pg3A1 ARG 362 HD3 -0.00 -0.16 0.06 -0.04 3.22 3.07 1pg3A1 ALA 363 H -0.07 0.60 -0.07 -0.55 8.40 8.31 1pg3A1 ALA 363 HA -0.05 0.01 0.41 -0.75 4.34 3.95 1pg3A1 ALA 363 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1pg3A1 LEU 364 H -0.10 0.46 -0.25 -0.55 8.37 7.93 1pg3A1 LEU 364 HA -0.03 0.06 0.55 -0.75 4.35 4.18 1pg3A1 LEU 364 HB2 0.01 0.06 0.15 -0.04 1.64 1.82 1pg3A1 LEU 364 HB3 0.18 -0.01 0.00 -0.04 1.64 1.77 1pg3A1 LEU 364 HG 0.03 0.10 0.04 -0.04 1.64 1.76 1pg3A1 LEU 364 HD13 0.11 -0.03 -0.04 -0.04 0.93 0.92 1pg3A1 LEU 364 HD23 0.08 0.04 0.02 -0.04 0.89 0.99 1pg3A1 MET 365 H -0.57 0.69 0.01 -0.55 8.47 8.05 1pg3A1 MET 365 HA -2.01 0.01 0.39 -0.75 4.52 2.16 1pg3A1 MET 365 HB2 -1.45 0.02 0.13 -0.04 2.15 0.81 1pg3A1 MET 365 HB3 -0.62 0.08 0.19 -0.04 2.03 1.64 1pg3A1 MET 365 HG2 -0.58 0.01 -0.14 -0.04 2.63 1.88 1pg3A1 MET 365 HG3 -1.83 -0.04 0.07 -0.04 2.56 0.71 1pg3A1 MET 365 HE3 -0.14 -0.01 -0.02 -0.04 2.10 1.88 1pg3A1 ALA 366 H -0.27 0.42 -0.51 -0.55 8.40 7.49 1pg3A1 ALA 366 HA -0.15 -0.01 0.41 -0.75 4.34 3.83 1pg3A1 ALA 366 HB3 -0.09 0.05 0.08 -0.04 1.41 1.42 1pg3A1 GLU 367 H -0.13 0.59 -0.55 -0.55 8.60 7.97 1pg3A1 GLU 367 HA -0.01 0.12 0.78 -0.75 4.29 4.42 1pg3A1 GLU 367 HB2 0.02 0.17 0.10 -0.04 2.09 2.34 1pg3A1 GLU 367 HB3 0.03 -0.15 0.14 -0.04 1.99 1.96 1pg3A1 GLU 367 HG2 -0.02 0.19 0.03 -0.04 2.34 2.51 1pg3A1 GLU 367 HG3 0.02 -0.08 0.05 -0.04 2.34 2.29 1pg3A1 GLY 368 H -0.06 0.50 -0.31 -0.55 8.43 8.01 1pg3A1 GLY 368 HA2 0.18 0.10 0.34 -0.51 4.01 4.11 1pg3A1 GLY 368 HA3 0.10 -0.03 0.39 -0.51 4.01 3.95 1pg3A1 ASP 369 H 0.13 0.15 0.19 -0.55 8.40 8.32 1pg3A1 ASP 369 HA 0.16 0.11 0.41 -0.75 4.63 4.57 1pg3A1 ASP 369 HB2 0.06 0.02 0.08 -0.04 2.71 2.83 1pg3A1 ASP 369 HB3 0.04 0.01 0.10 -0.04 2.70 2.82 1pg3A1 LYS 370 H 0.09 0.48 -0.37 -0.55 8.42 8.06 1pg3A1 LYS 370 HA 0.04 0.01 0.43 -0.75 4.32 4.05 1pg3A1 ALA 371 H 0.17 0.40 -0.52 -0.55 8.40 7.91 1pg3A1 ALA 371 HA 0.10 0.07 0.04 -0.75 4.34 3.80 1pg3A1 ALA 371 HB3 0.31 0.02 -0.03 -0.04 1.41 1.67 1pg3A1 ILE 372 H 0.08 0.28 -0.27 -0.55 8.25 7.80 1pg3A1 ILE 372 HA 0.01 0.17 0.85 -0.75 4.18 4.46 1pg3A1 ILE 372 HB -0.06 0.07 0.10 -0.04 1.89 1.96 1pg3A1 ILE 372 HG12 0.02 -0.10 0.03 -0.04 1.49 1.40 1pg3A1 ILE 372 HG13 -0.01 0.01 -0.26 -0.04 1.21 0.91 1pg3A1 ILE 372 HG23 -0.09 0.02 -0.22 -0.04 0.93 0.60 1pg3A1 ILE 372 HD13 -0.10 -0.00 0.01 -0.04 0.88 0.74 1pg3A1 GLU 373 H 0.03 0.14 -0.25 -0.55 8.60 7.97 1pg3A1 GLU 373 HA -0.00 -0.00 0.46 -0.75 4.29 4.00 1pg3A1 GLU 373 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 1pg3A1 GLU 373 HB3 0.01 0.03 0.12 -0.04 1.99 2.10 1pg3A1 GLU 373 HG2 -0.00 0.02 -0.17 -0.04 2.34 2.14 1pg3A1 GLU 373 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 1pg3A1 GLY 374 H -0.01 0.14 0.21 -0.55 8.43 8.22 1pg3A1 GLY 374 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.80 1pg3A1 GLY 374 HA3 -0.02 0.06 0.48 -0.51 4.01 4.02 1pg3A1 THR 375 H -0.02 0.43 -0.42 -0.55 8.28 7.72 1pg3A1 THR 375 HA -0.03 0.14 0.85 -0.75 4.39 4.60 1pg3A1 THR 375 HB -0.02 -0.08 -0.08 -0.04 4.32 4.09 1pg3A1 THR 375 HG23 -0.01 0.02 -0.33 -0.04 1.22 0.86 1pg3A1 ASP 376 H -0.03 0.05 0.15 -0.55 8.40 8.01 1pg3A1 ASP 376 HA -0.04 0.23 0.80 -0.75 4.63 4.86 1pg3A1 ASP 376 HB2 -0.03 0.05 0.06 -0.04 2.71 2.75 1pg3A1 ASP 376 HB3 -0.03 -0.05 0.20 -0.04 2.70 2.77 1pg3A1 ARG 377 H -0.03 0.03 0.11 -0.55 8.46 8.01 1pg3A1 ARG 377 HA -0.03 -0.02 0.30 -0.75 4.34 3.83 1pg3A1 ARG 377 HB2 -0.09 0.29 -0.21 -0.04 1.90 1.85 1pg3A1 ARG 377 HB3 -0.10 0.16 0.16 -0.04 1.80 1.98 1pg3A1 ARG 377 HG2 -0.06 0.01 0.05 -0.04 1.67 1.63 1pg3A1 ARG 377 HG3 -0.04 -0.17 -0.08 -0.04 1.67 1.34 1pg3A1 ARG 377 HD2 -0.13 0.24 0.06 -0.04 3.22 3.34 1pg3A1 ARG 377 HD3 -0.07 -0.12 -0.02 -0.04 3.22 2.97 1pg3A1 SER 378 H -0.04 -0.03 -0.45 -0.55 8.46 7.39 1pg3A1 SER 378 HA -0.06 0.20 0.37 -0.75 4.49 4.24 1pg3A1 SER 378 HB2 -0.03 -0.08 -0.00 -0.04 3.95 3.80 1pg3A1 SER 378 HB3 -0.04 0.04 0.03 -0.04 3.93 3.91 1pg3A1 SER 379 H -0.02 -0.08 -0.30 -0.55 8.46 7.52 1pg3A1 SER 379 HA -0.01 0.06 0.37 -0.75 4.49 4.16 1pg3A1 SER 379 HB2 0.02 0.12 -0.18 -0.04 3.95 3.87 1pg3A1 SER 379 HB3 0.00 -0.12 0.01 -0.04 3.93 3.78 1pg3A1 LEU 380 H -0.03 0.13 -0.41 -0.55 8.37 7.52 1pg3A1 LEU 380 HA 0.01 0.04 0.53 -0.75 4.35 4.18 1pg3A1 LEU 380 HB2 -0.08 0.16 0.04 -0.04 1.64 1.72 1pg3A1 LEU 380 HB3 -0.07 -0.08 -0.13 -0.04 1.64 1.33 1pg3A1 LEU 380 HG -0.01 -0.09 -0.05 -0.04 1.64 1.45 1pg3A1 LEU 380 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.75 1pg3A1 LEU 380 HD23 0.03 0.01 -0.31 -0.04 0.89 0.59 1pg3A1 ARG 381 H 0.01 0.47 0.45 -0.55 8.46 8.84 1pg3A1 ARG 381 HA -0.03 0.15 0.82 -0.75 4.34 4.54 1pg3A1 ARG 381 HB2 0.03 0.05 0.15 -0.04 1.90 2.09 1pg3A1 ARG 381 HB3 0.01 -0.07 0.05 -0.04 1.80 1.74 1pg3A1 ARG 381 HG2 -0.02 0.02 -0.01 -0.04 1.67 1.62 1pg3A1 ARG 381 HG3 -0.00 0.13 -0.17 -0.04 1.67 1.58 1pg3A1 ARG 381 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 1pg3A1 ARG 381 HD3 -0.03 -0.06 -0.02 -0.04 3.22 3.06 1pg3A1 ILE 382 H 0.03 0.39 0.44 -0.55 8.25 8.57 1pg3A1 ILE 382 HA 0.03 0.22 1.01 -0.75 4.18 4.68 1pg3A1 ILE 382 HB 0.15 -0.08 0.13 -0.04 1.89 2.05 1pg3A1 ILE 382 HG12 0.07 -0.14 -0.51 -0.04 1.49 0.88 1pg3A1 ILE 382 HG13 0.13 0.20 -0.11 -0.04 1.21 1.38 1pg3A1 ILE 382 HG23 0.16 -0.00 -0.07 -0.04 0.93 0.97 1pg3A1 ILE 382 HD13 0.06 0.02 0.03 -0.04 0.88 0.95 1pg3A1 LEU 383 H -0.00 0.75 0.28 -0.55 8.37 8.84 1pg3A1 LEU 383 HA 0.02 0.23 1.10 -0.75 4.35 4.94 1pg3A1 LEU 383 HB2 -0.28 0.07 -0.08 -0.04 1.64 1.31 1pg3A1 LEU 383 HB3 -0.46 -0.09 -0.04 -0.04 1.64 1.01 1pg3A1 LEU 383 HG -0.26 0.02 -0.34 -0.04 1.64 1.02 1pg3A1 LEU 383 HD13 -0.90 -0.02 -0.20 -0.04 0.93 -0.23 1pg3A1 LEU 383 HD23 -0.23 0.01 -0.08 -0.04 0.89 0.55 1pg3A1 GLY 384 H 0.27 0.53 0.46 -0.55 8.43 9.15 1pg3A1 GLY 384 HA2 0.22 0.05 1.00 -0.51 4.01 4.77 1pg3A1 GLY 384 HA3 0.47 0.04 0.37 -0.51 4.01 4.39 1pg3A1 SER 385 H 0.25 0.74 0.33 -0.55 8.46 9.23 1pg3A1 SER 385 HA 0.01 0.34 0.93 -0.75 4.49 5.02 1pg3A1 SER 385 HB2 0.04 -0.01 -0.22 -0.04 3.95 3.73 1pg3A1 SER 385 HB3 0.14 -0.03 -0.04 -0.04 3.93 3.95 1pg3A1 VAL 386 H -0.09 0.38 0.41 -0.55 8.24 8.39 1pg3A1 VAL 386 HA 0.10 0.22 0.72 -0.75 4.13 4.42 1pg3A1 VAL 386 HB 0.35 0.11 -0.17 -0.04 2.12 2.36 1pg3A1 VAL 386 HG13 -0.37 0.01 -0.22 -0.04 0.97 0.35 1pg3A1 VAL 386 HG23 0.30 0.06 -0.00 -0.04 0.95 1.26 1pg3A1 GLY 387 H -0.06 0.26 0.11 -0.55 8.43 8.20 1pg3A1 GLY 387 HA2 -0.23 -0.01 0.38 -0.51 4.01 3.64 1pg3A1 GLY 387 HA3 -0.19 0.15 0.77 -0.51 4.01 4.24 1pg3A1 GLU 388 H -0.02 0.28 -0.23 -0.55 8.60 8.08 1pg3A1 GLU 388 HA 0.01 0.11 0.55 -0.75 4.29 4.21 1pg3A1 GLU 388 HB2 -0.02 0.09 0.08 -0.04 2.09 2.21 1pg3A1 GLU 388 HB3 -0.08 0.02 -0.24 -0.04 1.99 1.64 1pg3A1 GLU 388 HG2 -0.07 -0.09 -0.10 -0.04 2.34 2.03 1pg3A1 GLU 388 HG3 -0.02 0.26 -0.25 -0.04 2.34 2.29 1pg3A1 PRO 389 HA 0.11 0.07 0.43 -0.51 4.44 4.53 1pg3A1 PRO 389 HB2 0.07 -0.03 0.00 -0.04 2.28 2.28 1pg3A1 PRO 389 HB3 0.10 0.14 0.07 -0.04 2.02 2.30 1pg3A1 PRO 389 HG2 0.07 0.15 -0.04 -0.04 2.03 2.16 1pg3A1 PRO 389 HG3 0.10 0.07 -0.10 -0.04 2.03 2.05 1pg3A1 PRO 389 HD2 0.04 0.09 0.17 -0.04 3.68 3.93 1pg3A1 PRO 389 HD3 0.06 0.07 0.15 -0.04 3.65 3.89 1pg3A1 ILE 390 H 0.13 0.29 0.15 -0.55 8.25 8.27 1pg3A1 ILE 390 HA 0.09 0.12 0.82 -0.75 4.18 4.46 1pg3A1 ILE 390 HB 0.09 0.05 -0.10 -0.04 1.89 1.90 1pg3A1 ILE 390 HG12 0.28 0.02 -0.28 -0.04 1.49 1.48 1pg3A1 ILE 390 HG13 0.12 -0.03 -0.00 -0.04 1.21 1.26 1pg3A1 ILE 390 HG23 0.26 -0.00 0.00 -0.04 0.93 1.15 1pg3A1 ILE 390 HD13 0.10 -0.00 -0.22 -0.04 0.88 0.72 1pg3A1 ASN 391 H 0.11 0.14 0.09 -0.55 8.53 8.32 1pg3A1 ASN 391 HA 0.14 0.26 0.56 -0.75 4.76 4.96 1pg3A1 ASN 391 HB2 0.09 0.09 0.13 -0.04 2.88 3.14 1pg3A1 ASN 391 HB3 0.08 0.09 0.11 -0.04 2.79 3.03 1pg3A1 ASN 391 HD21 0.07 0.03 0.01 -0.04 7.03 7.10 1pg3A1 ASN 391 HD22 0.07 0.14 0.02 -0.04 7.74 7.92 1pg3A1 PRO 392 HA 0.17 0.01 0.25 -0.51 4.44 4.36 1pg3A1 PRO 392 HB2 0.10 -0.01 0.05 -0.04 2.28 2.38 1pg3A1 PRO 392 HB3 0.08 0.09 0.07 -0.04 2.02 2.21 1pg3A1 PRO 392 HG2 0.07 0.06 0.08 -0.04 2.03 2.20 1pg3A1 PRO 392 HG3 0.15 0.32 0.06 -0.04 2.03 2.52 1pg3A1 PRO 392 HD2 0.09 0.07 0.19 -0.04 3.68 4.00 1pg3A1 PRO 392 HD3 0.15 0.21 0.24 -0.04 3.65 4.21 1pg3A1 GLU 393 H 0.14 0.12 -0.31 -0.55 8.60 8.01 1pg3A1 GLU 393 HA 0.21 0.12 0.41 -0.75 4.29 4.27 1pg3A1 GLU 393 HB2 0.10 0.03 0.07 -0.04 2.09 2.25 1pg3A1 GLU 393 HB3 0.11 -0.02 0.05 -0.04 1.99 2.07 1pg3A1 GLU 393 HG2 0.13 0.00 -0.12 -0.04 2.34 2.32 1pg3A1 GLU 393 HG3 0.13 0.02 0.02 -0.04 2.34 2.47 1pg3A1 ALA 394 H 0.18 0.15 -0.10 -0.55 8.40 8.08 1pg3A1 ALA 394 HA 0.21 0.09 0.43 -0.75 4.34 4.32 1pg3A1 ALA 394 HB3 0.10 0.03 0.06 -0.04 1.41 1.55 1pg3A1 TRP 395 H 0.41 0.52 -0.28 -0.55 7.97 8.07 1pg3A1 TRP 395 HA 0.23 0.04 0.31 -0.75 4.62 4.44 1pg3A1 TRP 395 HB2 0.11 0.07 -0.14 -0.04 3.23 3.22 1pg3A1 TRP 395 HB3 0.11 0.10 0.02 -0.04 3.23 3.42 1pg3A1 TRP 395 HD1 0.06 0.04 -0.04 -0.04 7.22 7.24 1pg3A1 TRP 395 HE1 -0.02 0.13 -0.08 -0.04 10.20 10.20 1pg3A1 TRP 395 HE3 -0.01 0.08 -0.57 -0.04 7.59 7.05 1pg3A1 TRP 395 HZ2 -0.20 0.10 -0.01 -0.04 7.44 7.29 1pg3A1 TRP 395 HZ3 -1.40 0.04 -0.08 -0.04 7.13 5.65 1pg3A1 TRP 395 HH2 -1.31 0.06 -0.05 -0.04 7.19 5.85 1pg3A1 GLU 396 H 0.53 0.64 -0.13 -0.55 8.60 9.09 1pg3A1 GLU 396 HA 0.66 0.04 0.43 -0.75 4.29 4.67 1pg3A1 GLU 396 HB2 0.36 0.09 0.15 -0.04 2.09 2.65 1pg3A1 GLU 396 HB3 0.40 -0.03 -0.00 -0.04 1.99 2.32 1pg3A1 GLU 396 HG2 0.37 0.13 0.10 -0.04 2.34 2.89 1pg3A1 GLU 396 HG3 0.28 -0.03 0.00 -0.04 2.34 2.55 1pg3A1 TRP 397 H 0.48 0.50 -0.21 -0.55 7.97 8.19 1pg3A1 TRP 397 HA 0.14 0.02 0.41 -0.75 4.62 4.43 1pg3A1 TRP 397 HB2 0.12 0.08 0.13 -0.04 3.23 3.52 1pg3A1 TRP 397 HB3 0.11 0.07 0.15 -0.04 3.23 3.52 1pg3A1 TRP 397 HD1 0.07 -0.00 0.02 -0.04 7.22 7.26 1pg3A1 TRP 397 HE1 0.04 -0.03 -0.04 -0.04 10.20 10.12 1pg3A1 TRP 397 HE3 0.09 0.03 -0.22 -0.04 7.59 7.45 1pg3A1 TRP 397 HZ2 0.02 0.17 -0.14 -0.04 7.44 7.45 1pg3A1 TRP 397 HZ3 0.05 -0.02 -0.08 -0.04 7.13 7.04 1pg3A1 TRP 397 HH2 0.02 0.02 -0.22 -0.04 7.19 6.97 1pg3A1 TYR 398 H 0.48 0.65 -0.15 -0.55 8.29 8.72 1pg3A1 TYR 398 HA -0.01 -0.02 0.37 -0.75 4.56 4.14 1pg3A1 TYR 398 HB2 0.14 0.03 0.08 -0.04 3.06 3.27 1pg3A1 TYR 398 HB3 -0.16 0.13 0.12 -0.04 2.98 3.03 1pg3A1 TYR 398 HD2 -0.15 -0.02 -0.07 -0.04 7.15 6.86 1pg3A1 TYR 398 HE2 -0.07 -0.00 -0.21 -0.04 6.85 6.52 1pg3A1 TRP 399 H 0.01 0.61 -0.14 -0.55 7.97 7.90 1pg3A1 TRP 399 HA -0.56 0.06 0.35 -0.75 4.62 3.71 1pg3A1 TRP 399 HB2 -1.18 0.02 0.08 -0.04 3.23 2.11 1pg3A1 TRP 399 HB3 -0.18 0.05 0.13 -0.04 3.23 3.19 1pg3A1 TRP 399 HD1 -0.48 0.13 0.02 -0.04 7.22 6.85 1pg3A1 TRP 399 HE1 -0.05 0.07 -0.24 -0.04 10.20 9.93 1pg3A1 TRP 399 HE3 0.15 0.05 -0.09 -0.04 7.59 7.66 1pg3A1 TRP 399 HZ2 0.22 0.10 -0.06 -0.04 7.44 7.65 1pg3A1 TRP 399 HZ3 0.23 -0.03 -0.05 -0.04 7.13 7.25 1pg3A1 TRP 399 HH2 0.23 -0.00 -0.01 -0.04 7.19 7.38 1pg3A1 LYS 400 H 0.01 0.58 -0.24 -0.55 8.42 8.21 1pg3A1 LYS 400 HA -0.52 0.02 0.65 -0.75 4.32 3.72 1pg3A1 LYS 400 HB2 0.15 -0.03 0.04 -0.04 1.87 1.98 1pg3A1 LYS 400 HB3 -0.05 0.07 0.15 -0.04 1.79 1.92 1pg3A1 LYS 400 HG2 -0.19 0.03 -0.39 -0.04 1.46 0.86 1pg3A1 LYS 400 HG3 -0.14 -0.00 -0.06 -0.04 1.46 1.22 1pg3A1 LYS 400 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 1pg3A1 LYS 400 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.53 1pg3A1 LYS 400 HE2 0.09 0.02 -0.05 -0.04 2.99 3.01 1pg3A1 LYS 400 HE3 0.22 0.01 -0.05 -0.04 2.99 3.13 1pg3A1 LYS 401 H -0.58 0.72 0.14 -0.55 8.42 8.14 1pg3A1 LYS 401 HA -0.40 0.11 0.55 -0.75 4.32 3.83 1pg3A1 LYS 401 HB2 -1.76 0.05 0.05 -0.04 1.87 0.17 1pg3A1 LYS 401 HB3 -0.80 -0.04 -0.04 -0.04 1.79 0.87 1pg3A1 LYS 401 HG2 -0.97 0.01 0.08 -0.04 1.46 0.54 1pg3A1 LYS 401 HG3 -1.60 -0.05 -0.03 -0.04 1.46 -0.25 1pg3A1 LYS 401 HD2 -0.24 -0.02 -0.04 -0.04 1.69 1.36 1pg3A1 LYS 401 HD3 -0.29 0.05 -0.11 -0.04 1.68 1.28 1pg3A1 LYS 401 HE2 -0.08 -0.00 -0.05 -0.04 2.99 2.82 1pg3A1 LYS 401 HE3 0.08 -0.03 -0.05 -0.04 2.99 2.95 1pg3A1 ILE 402 H -0.46 0.35 0.01 -0.55 8.25 7.59 1pg3A1 ILE 402 HA -0.22 0.14 0.67 -0.75 4.18 4.02 1pg3A1 ILE 402 HB -0.37 0.15 0.09 -0.04 1.89 1.72 1pg3A1 ILE 402 HG12 -0.21 -0.02 0.03 -0.04 1.49 1.25 1pg3A1 ILE 402 HG13 0.37 -0.08 -0.03 -0.04 1.21 1.44 1pg3A1 ILE 402 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 1pg3A1 ILE 402 HD13 -0.01 0.00 -0.19 -0.04 0.88 0.64 1pg3A1 GLY 403 H -0.45 0.31 -0.08 -0.55 8.43 7.66 1pg3A1 GLY 403 HA2 -0.30 0.19 0.50 -0.51 4.01 3.89 1pg3A1 GLY 403 HA3 -0.45 -0.01 0.29 -0.51 4.01 3.32 1pg3A1 LYS 404 H -0.38 0.09 -0.70 -0.55 8.42 6.87 1pg3A1 LYS 404 HA -0.33 0.26 0.32 -0.75 4.32 3.81 1pg3A1 LYS 404 HB2 -0.22 0.14 -0.24 -0.04 1.87 1.50 1pg3A1 LYS 404 HB3 -0.20 -0.08 0.16 -0.04 1.79 1.62 1pg3A1 LYS 404 HG2 -0.18 -0.04 -0.02 -0.04 1.46 1.18 1pg3A1 LYS 404 HG3 -0.21 0.07 -0.29 -0.04 1.46 0.98 1pg3A1 LYS 404 HD2 -0.12 0.13 -0.05 -0.04 1.69 1.62 1pg3A1 LYS 404 HD3 -0.13 0.05 -0.22 -0.04 1.68 1.34 1pg3A1 LYS 404 HE2 -0.11 -0.04 -0.01 -0.04 2.99 2.78 1pg3A1 LYS 404 HE3 -0.11 -0.06 0.00 -0.04 2.99 2.79 1pg3A1 GLU 405 H -0.92 0.53 -0.12 -0.55 8.60 7.53 1pg3A1 GLU 405 HA -2.64 -0.02 0.17 -0.75 4.29 1.05 1pg3A1 GLU 405 HB2 -0.42 0.18 0.03 -0.04 2.09 1.84 1pg3A1 GLU 405 HB3 -0.77 -0.08 0.14 -0.04 1.99 1.24 1pg3A1 GLU 405 HG2 -0.90 -0.05 -0.08 -0.04 2.34 1.26 1pg3A1 GLU 405 HG3 -0.45 0.03 -0.31 -0.04 2.34 1.57 1pg3A1 LYS 406 H -0.46 0.57 -0.35 -0.55 8.42 7.62 1pg3A1 LYS 406 HA -0.08 0.09 0.97 -0.75 4.32 4.55 1pg3A1 LYS 406 HB2 -0.16 0.18 0.01 -0.04 1.87 1.86 1pg3A1 LYS 406 HB3 -0.08 -0.10 0.13 -0.04 1.79 1.70 1pg3A1 LYS 406 HG2 -0.09 -0.12 -0.04 -0.04 1.46 1.16 1pg3A1 LYS 406 HG3 -0.20 0.36 -0.19 -0.04 1.46 1.39 1pg3A1 LYS 406 HD2 -0.12 0.07 -0.00 -0.04 1.69 1.60 1pg3A1 LYS 406 HD3 -0.08 -0.07 0.02 -0.04 1.68 1.52 1pg3A1 LYS 406 HE2 -0.06 -0.10 0.01 -0.04 2.99 2.80 1pg3A1 LYS 406 HE3 -0.11 0.08 0.03 -0.04 2.99 2.95 1pg3A1 CYS 407 H -0.32 0.04 -0.00 -0.55 8.50 7.66 1pg3A1 CYS 407 HA -0.01 0.41 1.12 -0.75 4.58 5.34 1pg3A1 CYS 407 HB2 -0.20 -0.17 -0.10 -0.04 2.97 2.47 1pg3A1 CYS 407 HB3 -0.07 0.03 -0.44 -0.04 2.97 2.44 1pg3A1 PRO 408 HA 0.20 -0.02 0.49 -0.51 4.44 4.60 1pg3A1 PRO 408 HB2 0.06 0.00 0.07 -0.04 2.28 2.38 1pg3A1 PRO 408 HB3 0.10 0.03 0.11 -0.04 2.02 2.22 1pg3A1 PRO 408 HG2 0.07 0.05 0.14 -0.04 2.03 2.24 1pg3A1 PRO 408 HG3 0.12 0.02 0.10 -0.04 2.03 2.23 1pg3A1 PRO 408 HD2 0.05 0.23 0.39 -0.04 3.68 4.31 1pg3A1 PRO 408 HD3 0.06 0.25 0.31 -0.04 3.65 4.23 1pg3A1 VAL 409 H 0.15 0.09 0.16 -0.55 8.24 8.10 1pg3A1 VAL 409 HA -0.04 0.33 0.84 -0.75 4.13 4.50 1pg3A1 VAL 409 HB -0.14 -0.07 0.08 -0.04 2.12 1.95 1pg3A1 VAL 409 HG13 -0.12 -0.04 -0.35 -0.04 0.97 0.43 1pg3A1 VAL 409 HG23 -0.63 0.03 -0.14 -0.04 0.95 0.17 1pg3A1 VAL 410 H 0.07 0.74 0.41 -0.55 8.24 8.91 1pg3A1 VAL 410 HA 0.00 0.17 0.99 -0.75 4.13 4.54 1pg3A1 VAL 410 HB -0.28 -0.02 0.01 -0.04 2.12 1.78 1pg3A1 VAL 410 HG13 -0.11 0.07 -0.12 -0.04 0.97 0.77 1pg3A1 VAL 410 HG23 -0.09 0.05 0.14 -0.04 0.95 1.01 1pg3A1 ASP 411 H 0.08 0.29 0.08 -0.55 8.40 8.31 1pg3A1 ASP 411 HA 0.12 0.13 0.79 -0.75 4.63 4.91 1pg3A1 ASP 411 HB2 0.26 -0.08 -0.04 -0.04 2.71 2.81 1pg3A1 ASP 411 HB3 0.07 0.15 0.09 -0.04 2.70 2.97 1pg3A1 THR 412 H 0.03 0.55 0.32 -0.55 8.28 8.62 1pg3A1 THR 412 HA -0.16 0.23 0.82 -0.75 4.39 4.54 1pg3A1 THR 412 HB -1.04 -0.07 -0.11 -0.04 4.32 3.06 1pg3A1 THR 412 HG23 -1.20 0.06 -0.10 -0.04 1.22 -0.06 1pg3A1 TRP 413 H 0.27 0.73 0.35 -0.55 7.97 8.76 1pg3A1 TRP 413 HA 0.15 0.07 0.81 -0.75 4.62 4.90 1pg3A1 TRP 413 HB2 0.04 0.00 0.02 -0.04 3.23 3.25 1pg3A1 TRP 413 HB3 0.04 0.09 0.18 -0.04 3.23 3.50 1pg3A1 TRP 413 HD1 0.03 0.00 -0.06 -0.04 7.22 7.15 1pg3A1 TRP 413 HE1 0.03 -0.03 -0.11 -0.04 10.20 10.05 1pg3A1 TRP 413 HE3 0.04 -0.12 -0.18 -0.04 7.59 7.29 1pg3A1 TRP 413 HZ2 0.07 -0.03 -0.15 -0.04 7.44 7.28 1pg3A1 TRP 413 HZ3 -0.03 0.05 -0.20 -0.04 7.13 6.91 1pg3A1 TRP 413 HH2 0.11 0.03 -0.19 -0.04 7.19 7.10 1pg3A1 TRP 414 H -0.88 0.35 0.18 -0.55 7.97 7.07 1pg3A1 TRP 414 HA -1.27 0.07 0.24 -0.75 4.62 2.91 1pg3A1 TRP 414 HB2 -0.11 0.07 -0.06 -0.04 3.23 3.09 1pg3A1 TRP 414 HB3 -0.07 0.03 0.05 -0.04 3.23 3.20 1pg3A1 TRP 414 HD1 -0.03 -0.01 -0.89 -0.04 7.22 6.25 1pg3A1 TRP 414 HE1 0.31 0.04 -0.20 -0.04 10.20 10.30 1pg3A1 TRP 414 HE3 0.16 0.09 -0.43 -0.04 7.59 7.37 1pg3A1 TRP 414 HZ2 0.57 -0.03 -0.19 -0.04 7.44 7.74 1pg3A1 TRP 414 HZ3 0.24 0.10 -0.44 -0.04 7.13 7.00 1pg3A1 TRP 414 HH2 0.36 0.03 -0.51 -0.04 7.19 7.04 1pg3A1 GLN 415 H 0.09 0.29 0.05 -0.55 8.47 8.36 1pg3A1 GLN 415 HA -0.46 0.19 0.70 -0.75 4.36 4.04 1pg3A1 GLN 415 HB2 0.03 -0.05 -0.10 -0.04 2.15 1.99 1pg3A1 GLN 415 HB3 -0.05 -0.03 0.11 -0.04 2.02 2.01 1pg3A1 GLN 415 HG2 -0.25 0.14 -0.20 -0.04 2.40 2.05 1pg3A1 GLN 415 HG3 -0.57 -0.14 -0.66 -0.04 2.39 0.97 1pg3A1 GLN 415 HE21 0.15 0.40 0.13 -0.04 6.97 7.60 1pg3A1 GLN 415 HE22 0.11 -0.04 -0.05 -0.04 7.69 7.67 1pg3A1 THR 416 H -0.09 0.22 0.14 -0.55 8.28 8.00 1pg3A1 THR 416 HA 0.14 0.07 0.37 -0.75 4.39 4.21 1pg3A1 THR 416 HB 0.10 0.01 0.11 -0.04 4.32 4.51 1pg3A1 THR 416 HG23 0.21 0.04 -0.02 -0.04 1.22 1.40 1pg3A1 GLU 417 H 0.12 0.05 -0.22 -0.55 8.60 8.01 1pg3A1 GLU 417 HA 0.10 0.14 0.43 -0.75 4.29 4.21 1pg3A1 GLU 417 HB2 0.12 0.01 -0.05 -0.04 2.09 2.13 1pg3A1 GLU 417 HB3 -0.09 0.07 0.08 -0.04 1.99 2.01 1pg3A1 GLU 417 HG2 -0.32 0.07 -0.02 -0.04 2.34 2.03 1pg3A1 GLU 417 HG3 0.06 -0.01 -0.03 -0.04 2.34 2.31 1pg3A1 THR 418 H 0.34 0.40 -0.57 -0.55 8.28 7.90 1pg3A1 THR 418 HA 0.75 0.18 0.84 -0.75 4.39 5.41 1pg3A1 THR 418 HB 0.14 0.09 0.02 -0.04 4.32 4.52 1pg3A1 THR 418 HG23 0.08 -0.03 -0.17 -0.04 1.22 1.06 1pg3A1 GLY 419 H 0.57 0.20 -0.17 -0.55 8.43 8.48 1pg3A1 GLY 419 HA2 0.24 -0.04 0.34 -0.51 4.01 4.03 1pg3A1 GLY 419 HA3 0.33 0.33 0.37 -0.51 4.01 4.53 1pg3A1 GLY 420 H 0.43 0.54 -0.74 -0.55 8.43 8.11 1pg3A1 GLY 420 HA2 -0.70 0.06 0.42 -0.51 4.01 3.29 1pg3A1 GLY 420 HA3 -0.04 0.08 0.13 -0.51 4.01 3.66 1pg3A1 PHE 421 H -0.97 0.12 -0.03 -0.55 8.34 6.91 1pg3A1 PHE 421 HA -0.48 -0.01 0.18 -0.75 4.62 3.55 1pg3A1 PHE 421 HB2 -0.69 0.02 -0.05 -0.04 3.15 2.38 1pg3A1 PHE 421 HB3 -0.37 0.04 -0.17 -0.04 3.06 2.52 1pg3A1 PHE 421 HD2 -1.23 -0.00 -0.19 -0.04 7.28 5.82 1pg3A1 PHE 421 HE2 -0.95 0.01 -0.18 -0.04 7.38 6.22 1pg3A1 PHE 421 HZ -1.12 0.02 -0.13 -0.04 7.32 6.05 1pg3A1 MET 422 H 0.21 0.42 0.24 -0.55 8.47 8.79 1pg3A1 MET 422 HA 0.15 0.21 0.90 -0.75 4.52 5.03 1pg3A1 MET 422 HB2 0.41 0.00 0.04 -0.04 2.15 2.56 1pg3A1 MET 422 HB3 0.21 -0.02 -0.07 -0.04 2.03 2.11 1pg3A1 MET 422 HG2 0.04 0.07 -0.08 -0.04 2.63 2.62 1pg3A1 MET 422 HG3 -0.21 -0.13 -0.08 -0.04 2.56 2.11 1pg3A1 MET 422 HE3 -1.41 -0.01 -0.10 -0.04 2.10 0.54 1pg3A1 ILE 423 H 0.42 0.34 0.17 -0.55 8.25 8.63 1pg3A1 ILE 423 HA 0.08 0.20 0.77 -0.75 4.18 4.48 1pg3A1 ILE 423 HB 0.19 -0.13 0.04 -0.04 1.89 1.95 1pg3A1 ILE 423 HG12 -0.13 0.13 -0.22 -0.04 1.49 1.22 1pg3A1 ILE 423 HG13 0.26 -0.14 -0.43 -0.04 1.21 0.86 1pg3A1 ILE 423 HG23 -0.11 0.00 -0.59 -0.04 0.93 0.19 1pg3A1 ILE 423 HD13 -0.70 -0.01 -0.17 -0.04 0.88 -0.05 1pg3A1 THR 424 H 0.01 0.54 0.13 -0.55 8.28 8.41 1pg3A1 THR 424 HA -0.09 0.34 0.83 -0.75 4.39 4.72 1pg3A1 THR 424 HB -0.26 -0.19 -0.15 -0.04 4.32 3.68 1pg3A1 THR 424 HG23 -0.05 -0.04 -0.28 -0.04 1.22 0.81 1pg3A1 PRO 425 HA -0.23 0.03 0.61 -0.51 4.44 4.34 1pg3A1 PRO 425 HB2 -0.08 0.05 -0.10 -0.04 2.28 2.11 1pg3A1 PRO 425 HB3 -0.12 0.02 -0.01 -0.04 2.02 1.86 1pg3A1 PRO 425 HG2 -0.02 -0.03 0.19 -0.04 2.03 2.12 1pg3A1 PRO 425 HG3 -0.13 0.08 -0.08 -0.04 2.03 1.86 1pg3A1 PRO 425 HD2 -0.14 -0.05 0.10 -0.04 3.68 3.55 1pg3A1 PRO 425 HD3 -0.11 0.42 0.24 -0.04 3.65 4.16 1pg3A1 LEU 426 H -0.19 0.14 0.10 -0.55 8.37 7.87 1pg3A1 LEU 426 HA -0.05 0.30 0.78 -0.75 4.35 4.63 1pg3A1 LEU 426 HB2 -0.16 -0.07 0.04 -0.04 1.64 1.41 1pg3A1 LEU 426 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.55 1pg3A1 LEU 426 HG 0.08 0.16 -0.16 -0.04 1.64 1.68 1pg3A1 LEU 426 HD13 0.02 0.04 -0.40 -0.04 0.93 0.55 1pg3A1 LEU 426 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.78 1pg3A1 PRO 427 HA 0.02 0.04 0.37 -0.51 4.44 4.35 1pg3A1 PRO 427 HB2 0.05 0.04 -0.04 -0.04 2.28 2.29 1pg3A1 PRO 427 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 1pg3A1 PRO 427 HG2 0.05 -0.11 0.04 -0.04 2.03 1.97 1pg3A1 PRO 427 HG3 0.04 0.15 -0.14 -0.04 2.03 2.04 1pg3A1 PRO 427 HD2 -0.01 0.14 0.32 -0.04 3.68 4.08 1pg3A1 PRO 427 HD3 -0.06 0.32 0.17 -0.04 3.65 4.04 1pg3A1 GLY 428 H 0.04 0.15 -0.20 -0.55 8.43 7.87 1pg3A1 GLY 428 HA2 0.04 0.16 0.78 -0.51 4.01 4.47 1pg3A1 GLY 428 HA3 0.05 0.03 0.29 -0.51 4.01 3.87 1pg3A1 ALA 429 H -0.02 0.50 -0.16 -0.55 8.40 8.18 1pg3A1 ALA 429 HA 0.01 0.08 0.85 -0.75 4.34 4.53 1pg3A1 ALA 429 HB3 0.00 0.03 -0.34 -0.04 1.41 1.07 1pg3A1 ILE 430 H -0.08 0.52 0.17 -0.55 8.25 8.31 1pg3A1 ILE 430 HA -0.09 0.13 1.03 -0.75 4.18 4.50 1pg3A1 ILE 430 HB -0.21 -0.14 0.11 -0.04 1.89 1.60 1pg3A1 ILE 430 HG12 -0.47 0.08 -0.10 -0.04 1.49 0.95 1pg3A1 ILE 430 HG13 -0.44 -0.11 -0.43 -0.04 1.21 0.20 1pg3A1 ILE 430 HG23 -0.25 0.03 -0.12 -0.04 0.93 0.55 1pg3A1 ILE 430 HD13 -0.83 -0.02 -0.00 -0.04 0.88 -0.01 1pg3A1 GLU 431 H 0.03 0.08 0.11 -0.55 8.60 8.28 1pg3A1 GLU 431 HA 0.03 0.13 0.51 -0.75 4.29 4.20 1pg3A1 GLU 431 HB2 0.03 -0.10 0.04 -0.04 2.09 2.02 1pg3A1 GLU 431 HB3 -0.01 0.25 -0.06 -0.04 1.99 2.13 1pg3A1 GLU 431 HG2 0.02 -0.06 0.02 -0.04 2.34 2.29 1pg3A1 GLU 431 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 1pg3A1 LEU 432 H 0.02 0.28 0.19 -0.55 8.37 8.31 1pg3A1 LEU 432 HA -0.01 0.16 0.70 -0.75 4.35 4.44 1pg3A1 LEU 432 HB2 -0.07 -0.11 0.02 -0.04 1.64 1.44 1pg3A1 LEU 432 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 1pg3A1 LEU 432 HG 0.08 0.05 0.08 -0.04 1.64 1.80 1pg3A1 LEU 432 HD13 0.26 0.06 0.11 -0.04 0.93 1.33 1pg3A1 LEU 432 HD23 0.04 0.04 -0.14 -0.04 0.89 0.79 1pg3A1 LYS 433 H -0.23 0.29 0.16 -0.55 8.42 8.09 1pg3A1 LYS 433 HA -0.31 0.29 0.92 -0.75 4.32 4.46 1pg3A1 LYS 433 HB2 -0.33 -0.08 0.12 -0.04 1.87 1.53 1pg3A1 LYS 433 HB3 -0.03 0.06 0.01 -0.04 1.79 1.78 1pg3A1 LYS 433 HG2 -0.20 0.15 -0.09 -0.04 1.46 1.28 1pg3A1 LYS 433 HG3 -0.25 0.02 -0.17 -0.04 1.46 1.03 1pg3A1 LYS 433 HD2 0.01 -0.08 -0.07 -0.04 1.69 1.52 1pg3A1 LYS 433 HD3 0.12 0.05 -0.05 -0.04 1.68 1.76 1pg3A1 LYS 433 HE2 -0.38 0.06 -0.10 -0.04 2.99 2.53 1pg3A1 LYS 433 HE3 -1.24 -0.01 -0.08 -0.04 2.99 1.61 1pg3A1 ALA 434 H -0.66 0.23 0.09 -0.55 8.40 7.52 1pg3A1 ALA 434 HA -2.58 0.01 0.39 -0.75 4.34 1.41 1pg3A1 ALA 434 HB3 -0.48 0.00 0.11 -0.04 1.41 1.00 1pg3A1 GLY 435 H -0.58 0.12 0.17 -0.55 8.43 7.60 1pg3A1 GLY 435 HA2 0.10 0.15 0.39 -0.51 4.01 4.15 1pg3A1 GLY 435 HA3 0.15 0.07 0.66 -0.51 4.01 4.39 1pg3A1 SER 436 H -0.57 0.57 -0.03 -0.55 8.46 7.89 1pg3A1 SER 436 HA -0.80 0.13 1.04 -0.75 4.49 4.10 1pg3A1 SER 436 HB2 -3.02 -0.01 -0.12 -0.04 3.95 0.76 1pg3A1 SER 436 HB3 -0.79 0.06 0.12 -0.04 3.93 3.28 1pg3A1 ALA 437 H -0.28 0.27 0.26 -0.55 8.40 8.10 1pg3A1 ALA 437 HA -0.07 0.23 0.60 -0.75 4.34 4.35 1pg3A1 ALA 437 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1pg3A1 THR 438 H -0.35 0.06 -0.24 -0.55 8.28 7.20 1pg3A1 THR 438 HA -0.54 -0.10 0.26 -0.75 4.39 3.26 1pg3A1 THR 438 HB -0.86 -0.01 0.05 -0.04 4.32 3.46 1pg3A1 THR 438 HG23 -0.22 0.02 -0.26 -0.04 1.22 0.72 1pg3A1 ARG 439 H -0.41 0.18 0.07 -0.55 8.46 7.76 1pg3A1 ARG 439 HA -0.07 0.20 0.91 -0.75 4.34 4.62 1pg3A1 ARG 439 HB2 -0.37 0.00 0.03 -0.04 1.90 1.52 1pg3A1 ARG 439 HB3 -0.11 0.12 0.07 -0.04 1.80 1.83 1pg3A1 ARG 439 HG2 -0.21 0.09 -0.16 -0.04 1.67 1.35 1pg3A1 ARG 439 HG3 -0.64 -0.14 -0.13 -0.04 1.67 0.73 1pg3A1 ARG 439 HD2 -0.38 -0.02 -0.04 -0.04 3.22 2.75 1pg3A1 ARG 439 HD3 -0.03 0.04 -0.03 -0.04 3.22 3.16 1pg3A1 PRO 440 HA 0.05 0.08 0.74 -0.51 4.44 4.81 1pg3A1 PRO 440 HB2 0.18 0.24 0.09 -0.04 2.28 2.74 1pg3A1 PRO 440 HB3 -0.05 -0.11 0.08 -0.04 2.02 1.90 1pg3A1 PRO 440 HG2 -0.23 0.02 0.10 -0.04 2.03 1.88 1pg3A1 PRO 440 HG3 0.02 0.02 0.11 -0.04 2.03 2.15 1pg3A1 PRO 440 HD2 -0.07 0.05 0.23 -0.04 3.68 3.85 1pg3A1 PRO 440 HD3 0.00 0.11 0.20 -0.04 3.65 3.92 1pg3A1 PHE 441 H 0.28 0.73 0.26 -0.55 8.34 9.06 1pg3A1 PHE 441 HA -0.07 0.08 0.42 -0.75 4.62 4.29 1pg3A1 PHE 441 HB2 0.04 -0.08 -0.19 -0.04 3.15 2.88 1pg3A1 PHE 441 HB3 0.17 0.09 -0.05 -0.04 3.06 3.22 1pg3A1 PHE 441 HD2 0.07 0.13 -0.09 -0.04 7.28 7.35 1pg3A1 PHE 441 HE2 0.17 -0.00 -0.08 -0.04 7.38 7.43 1pg3A1 PHE 441 HZ 0.39 0.05 -0.25 -0.04 7.32 7.46 1pg3A1 PHE 442 H -2.03 0.09 0.06 -0.55 8.34 5.90 1pg3A1 PHE 442 HA -0.25 0.05 0.39 -0.75 4.62 4.05 1pg3A1 PHE 442 HB2 -0.36 -0.00 0.03 -0.04 3.15 2.77 1pg3A1 PHE 442 HB3 -0.82 -0.00 -0.04 -0.04 3.06 2.15 1pg3A1 PHE 442 HD2 -0.34 0.01 -0.08 -0.04 7.28 6.84 1pg3A1 PHE 442 HE2 -0.35 0.08 -0.01 -0.04 7.38 7.05 1pg3A1 PHE 442 HZ -0.14 -0.01 -0.08 -0.04 7.32 7.05 1pg3A1 GLY 443 H -0.12 0.15 0.08 -0.55 8.43 8.00 1pg3A1 GLY 443 HA2 0.33 0.11 0.24 -0.51 4.01 4.19 1pg3A1 GLY 443 HA3 0.86 0.03 0.50 -0.51 4.01 4.89 1pg3A1 VAL 444 H 0.31 0.47 -0.35 -0.55 8.24 8.12 1pg3A1 VAL 444 HA 0.21 0.11 0.77 -0.75 4.13 4.47 1pg3A1 VAL 444 HB 0.25 0.12 0.10 -0.04 2.12 2.54 1pg3A1 VAL 444 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.73 1pg3A1 VAL 444 HG23 0.20 0.02 -0.16 -0.04 0.95 0.96 1pg3A1 GLN 445 H 0.22 0.16 0.02 -0.55 8.47 8.33 1pg3A1 GLN 445 HA 0.21 0.28 0.95 -0.75 4.36 5.04 1pg3A1 GLN 445 HB2 0.21 -0.15 0.16 -0.04 2.15 2.32 1pg3A1 GLN 445 HB3 0.17 0.04 0.05 -0.04 2.02 2.24 1pg3A1 GLN 445 HG2 0.13 0.07 -0.23 -0.04 2.40 2.33 1pg3A1 GLN 445 HG3 0.18 0.05 -0.30 -0.04 2.39 2.28 1pg3A1 GLN 445 HE21 0.10 0.01 -0.01 -0.04 6.97 7.03 1pg3A1 GLN 445 HE22 0.16 0.06 -0.05 -0.04 7.69 7.82 1pg3A1 PRO 446 HA 0.07 0.28 0.74 -0.51 4.44 5.02 1pg3A1 PRO 446 HB2 -0.40 -0.02 -0.03 -0.04 2.28 1.79 1pg3A1 PRO 446 HB3 -0.23 -0.03 -0.03 -0.04 2.02 1.69 1pg3A1 PRO 446 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.98 1pg3A1 PRO 446 HG3 -0.37 0.04 0.00 -0.04 2.03 1.66 1pg3A1 PRO 446 HD2 0.15 0.15 0.21 -0.04 3.68 4.14 1pg3A1 PRO 446 HD3 0.07 0.16 -0.23 -0.04 3.65 3.60 1pg3A1 ALA 447 H 0.06 0.40 0.33 -0.55 8.40 8.65 1pg3A1 ALA 447 HA 0.14 0.08 0.46 -0.75 4.34 4.27 1pg3A1 ALA 447 HB3 0.08 0.03 -0.12 -0.04 1.41 1.36 1pg3A1 LEU 448 H 0.06 0.25 0.12 -0.55 8.37 8.26 1pg3A1 LEU 448 HA 0.01 0.40 0.79 -0.75 4.35 4.80 1pg3A1 LEU 448 HB2 0.02 0.07 -0.01 -0.04 1.64 1.69 1pg3A1 LEU 448 HB3 0.01 -0.05 -0.35 -0.04 1.64 1.21 1pg3A1 LEU 448 HG 0.18 -0.04 -0.32 -0.04 1.64 1.42 1pg3A1 LEU 448 HD13 -0.00 -0.01 -0.29 -0.04 0.93 0.59 1pg3A1 LEU 448 HD23 0.12 0.05 -0.34 -0.04 0.89 0.68 1pg3A1 VAL 449 H -0.15 0.53 0.20 -0.55 8.24 8.27 1pg3A1 VAL 449 HA -0.12 0.33 0.86 -0.75 4.13 4.45 1pg3A1 VAL 449 HB -0.43 -0.13 -0.43 -0.04 2.12 1.09 1pg3A1 VAL 449 HG13 -0.19 -0.01 -0.43 -0.04 0.97 0.31 1pg3A1 VAL 449 HG23 -1.12 0.04 -0.13 -0.04 0.95 -0.31 1pg3A1 ASP 450 H -0.09 0.49 0.15 -0.55 8.40 8.40 1pg3A1 ASP 450 HA -0.04 0.12 0.59 -0.75 4.63 4.55 1pg3A1 ASP 450 HB2 -0.00 -0.09 0.23 -0.04 2.71 2.80 1pg3A1 ASP 450 HB3 0.01 0.15 0.15 -0.04 2.70 2.96 1pg3A1 ASN 451 H 0.01 0.17 0.18 -0.55 8.53 8.34 1pg3A1 ASN 451 HA 0.16 0.16 0.43 -0.75 4.76 4.75 1pg3A1 ASN 451 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 1pg3A1 ASN 451 HB3 0.02 0.05 0.13 -0.04 2.79 2.95 1pg3A1 ASN 451 HD21 0.03 0.02 0.03 -0.04 7.03 7.07 1pg3A1 ASN 451 HD22 0.02 0.00 0.05 -0.04 7.74 7.76 1pg3A1 GLU 452 H -0.08 -0.07 -0.47 -0.55 8.60 7.43 1pg3A1 GLU 452 HA -0.07 0.23 0.72 -0.75 4.29 4.43 1pg3A1 GLU 452 HB2 -0.47 -0.09 0.02 -0.04 2.09 1.51 1pg3A1 GLU 452 HB3 -0.43 0.06 0.10 -0.04 1.99 1.68 1pg3A1 GLU 452 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1pg3A1 GLU 452 HG3 -0.04 0.07 -0.03 -0.04 2.34 2.30 1pg3A1 GLY 453 H -0.10 0.39 -0.35 -0.55 8.43 7.82 1pg3A1 GLY 453 HA2 -0.45 0.06 0.17 -0.51 4.01 3.29 1pg3A1 GLY 453 HA3 0.02 0.19 0.59 -0.51 4.01 4.30 1pg3A1 HIS 454 H -0.35 -0.10 -0.25 -0.55 8.41 7.17 1pg3A1 HIS 454 HA -0.02 0.20 0.51 -0.75 4.63 4.56 1pg3A1 HIS 454 HB2 -0.02 -0.14 0.09 -0.04 3.26 3.15 1pg3A1 HIS 454 HB3 -0.01 0.13 0.03 -0.04 3.20 3.30 1pg3A1 HIS 454 HD2 0.01 0.08 -0.12 -0.04 6.97 6.90 1pg3A1 HIS 454 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 1pg3A1 PRO 455 HA -0.02 0.20 0.50 -0.51 4.44 4.60 1pg3A1 PRO 455 HB2 0.03 -0.05 -0.01 -0.04 2.28 2.21 1pg3A1 PRO 455 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 1pg3A1 PRO 455 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 1pg3A1 PRO 455 HG3 0.01 0.11 0.03 -0.04 2.03 2.14 1pg3A1 PRO 455 HD2 0.06 0.03 0.21 -0.04 3.68 3.94 1pg3A1 PRO 455 HD3 0.07 0.25 0.33 -0.04 3.65 4.26 1pg3A1 GLN 456 H 0.00 0.64 0.35 -0.55 8.47 8.91 1pg3A1 GLN 456 HA 0.01 0.07 0.89 -0.75 4.36 4.57 1pg3A1 GLN 456 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.11 1pg3A1 GLN 456 HB3 -0.00 0.00 -0.01 -0.04 2.02 1.96 1pg3A1 GLN 456 HG2 -0.01 0.04 -0.18 -0.04 2.40 2.20 1pg3A1 GLN 456 HG3 -0.01 0.02 -0.09 -0.04 2.39 2.27 1pg3A1 GLN 456 HE21 0.05 -0.10 -0.12 -0.04 6.97 6.76 1pg3A1 GLN 456 HE22 0.04 0.29 -0.58 -0.04 7.69 7.40 1pg3A1 GLU 457 H 0.00 0.10 0.09 -0.55 8.60 8.25 1pg3A1 GLU 457 HA 0.01 0.21 0.84 -0.75 4.29 4.60 1pg3A1 GLY 458 H -0.00 0.08 0.08 -0.55 8.43 8.05 1pg3A1 GLY 458 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1pg3A1 GLY 458 HA3 -0.01 0.05 0.35 -0.51 4.01 3.88 1pg3A1 ALA 459 H -0.03 0.04 0.07 -0.55 8.40 7.94 1pg3A1 ALA 459 HA -0.05 0.31 0.39 -0.75 4.34 4.24 1pg3A1 ALA 459 HB3 -0.05 -0.04 0.06 -0.04 1.41 1.34 1pg3A1 THR 460 H -0.05 0.32 0.37 -0.55 8.28 8.36 1pg3A1 THR 460 HA -0.04 0.05 0.53 -0.75 4.39 4.17 1pg3A1 THR 460 HB -0.02 0.16 -0.36 -0.04 4.32 4.06 1pg3A1 THR 460 HG23 -0.02 0.04 -0.37 -0.04 1.22 0.83 1pg3A1 GLU 461 H -0.02 0.30 0.21 -0.55 8.60 8.54 1pg3A1 GLU 461 HA -0.00 0.21 0.78 -0.75 4.29 4.52 1pg3A1 GLU 461 HB2 0.00 0.01 0.06 -0.04 2.09 2.13 1pg3A1 GLU 461 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.90 1pg3A1 GLU 461 HG2 -0.02 -0.05 -0.12 -0.04 2.34 2.11 1pg3A1 GLU 461 HG3 -0.01 0.00 -0.16 -0.04 2.34 2.13 1pg3A1 GLY 462 H 0.02 0.54 0.34 -0.55 8.43 8.79 1pg3A1 GLY 462 HA2 0.01 -0.02 0.29 -0.51 4.01 3.79 1pg3A1 GLY 462 HA3 -0.01 0.14 0.48 -0.51 4.01 4.11 1pg3A1 ASN 463 H -0.03 0.71 0.29 -0.55 8.53 8.95 1pg3A1 ASN 463 HA 0.18 0.07 0.65 -0.75 4.76 4.91 1pg3A1 ASN 463 HB2 -0.25 0.04 0.10 -0.04 2.88 2.73 1pg3A1 ASN 463 HB3 0.23 -0.03 -0.00 -0.04 2.79 2.94 1pg3A1 ASN 463 HD21 0.11 -0.19 -0.36 -0.04 7.03 6.54 1pg3A1 ASN 463 HD22 -0.13 0.28 -0.34 -0.04 7.74 7.51 1pg3A1 LEU 464 H 0.19 0.56 0.36 -0.55 8.37 8.93 1pg3A1 LEU 464 HA 0.05 0.30 0.76 -0.75 4.35 4.71 1pg3A1 LEU 464 HB2 -0.07 -0.02 -0.13 -0.04 1.64 1.38 1pg3A1 LEU 464 HB3 0.01 -0.08 0.02 -0.04 1.64 1.55 1pg3A1 LEU 464 HG -0.08 -0.04 -0.31 -0.04 1.64 1.17 1pg3A1 LEU 464 HD13 -0.20 0.04 -0.08 -0.04 0.93 0.65 1pg3A1 LEU 464 HD23 -1.06 -0.03 -0.19 -0.04 0.89 -0.43 1pg3A1 VAL 465 H 0.09 0.68 0.41 -0.55 8.24 8.86 1pg3A1 VAL 465 HA 0.27 0.12 1.05 -0.75 4.13 4.82 1pg3A1 VAL 465 HB 0.22 0.11 -0.07 -0.04 2.12 2.33 1pg3A1 VAL 465 HG13 0.15 -0.04 -0.31 -0.04 0.97 0.73 1pg3A1 VAL 465 HG23 0.04 0.03 -0.24 -0.04 0.95 0.73 1pg3A1 ILE 466 H 0.42 0.53 0.26 -0.55 8.25 8.91 1pg3A1 ILE 466 HA 0.25 0.26 0.90 -0.75 4.18 4.84 1pg3A1 ILE 466 HB 0.67 -0.01 0.16 -0.04 1.89 2.67 1pg3A1 ILE 466 HG12 0.57 -0.05 -0.19 -0.04 1.49 1.78 1pg3A1 ILE 466 HG13 0.12 -0.01 -0.11 -0.04 1.21 1.16 1pg3A1 ILE 466 HG23 0.17 -0.02 -0.06 -0.04 0.93 0.98 1pg3A1 ILE 466 HD13 0.19 0.04 -0.31 -0.04 0.88 0.76 1pg3A1 THR 467 H 0.26 0.67 0.22 -0.55 8.28 8.88 1pg3A1 THR 467 HA 0.35 0.07 0.47 -0.75 4.39 4.52 1pg3A1 THR 467 HB 0.18 -0.01 0.13 -0.04 4.32 4.58 1pg3A1 THR 467 HG23 0.15 0.02 -0.08 -0.04 1.22 1.27 1pg3A1 ASP 468 H 0.45 0.14 -0.23 -0.55 8.40 8.21 1pg3A1 ASP 468 HA -0.06 0.13 0.66 -0.75 4.63 4.60 1pg3A1 ASP 468 HB2 0.16 -0.03 -0.22 -0.04 2.71 2.58 1pg3A1 ASP 468 HB3 0.24 0.16 -0.01 -0.04 2.70 3.04 1pg3A1 SER 469 H -0.07 0.06 0.11 -0.55 8.46 8.01 1pg3A1 SER 469 HA 0.37 0.15 0.61 -0.75 4.49 4.87 1pg3A1 SER 469 HB2 -0.17 -0.02 -0.00 -0.04 3.95 3.72 1pg3A1 SER 469 HB3 0.11 -0.05 -0.00 -0.04 3.93 3.94 1pg3A1 TRP 470 H -0.50 0.28 0.18 -0.55 7.97 7.38 1pg3A1 TRP 470 HA -0.30 0.19 0.60 -0.75 4.62 4.36 1pg3A1 TRP 470 HB2 -0.39 0.03 -0.00 -0.04 3.23 2.82 1pg3A1 TRP 470 HB3 0.03 0.26 -0.19 -0.04 3.23 3.29 1pg3A1 TRP 470 HD1 -1.43 -0.13 -0.20 -0.04 7.22 5.42 1pg3A1 TRP 470 HE1 -0.19 0.44 -0.13 -0.04 10.20 10.28 1pg3A1 TRP 470 HE3 0.19 0.13 -0.17 -0.04 7.59 7.69 1pg3A1 TRP 470 HZ2 -0.22 -0.04 -0.00 -0.04 7.44 7.14 1pg3A1 TRP 470 HZ3 0.25 0.14 0.02 -0.04 7.13 7.49 1pg3A1 TRP 470 HH2 -0.84 -0.03 -0.07 -0.04 7.19 6.20 1pg3A1 PRO 471 HA -2.40 -0.00 0.32 -0.51 4.44 1.85 1pg3A1 PRO 471 HB2 -0.71 0.08 0.04 -0.04 2.28 1.66 1pg3A1 PRO 471 HB3 -0.73 -0.04 0.07 -0.04 2.02 1.28 1pg3A1 PRO 471 HG2 -2.89 0.08 0.01 -0.04 2.03 -0.81 1pg3A1 PRO 471 HG3 -2.78 -0.01 0.03 -0.04 2.03 -0.78 1pg3A1 PRO 471 HD2 -1.13 0.19 0.12 -0.04 3.68 2.82 1pg3A1 PRO 471 HD3 -1.71 0.18 0.17 -0.04 3.65 2.25 1pg3A1 GLY 472 H -0.83 0.12 -0.30 -0.55 8.43 6.87 1pg3A1 GLY 472 HA2 -0.05 0.00 0.12 -0.51 4.01 3.57 1pg3A1 GLY 472 HA3 -0.09 0.03 0.17 -0.51 4.01 3.61 1pg3A1 GLN 473 H -1.01 0.36 -0.43 -0.55 8.47 6.85 1pg3A1 GLN 473 HA -0.14 0.03 0.35 -0.75 4.36 3.85 1pg3A1 GLN 473 HB2 -3.13 -0.09 0.10 -0.04 2.15 -1.01 1pg3A1 GLN 473 HB3 -0.89 -0.00 0.05 -0.04 2.02 1.13 1pg3A1 GLN 473 HG2 -0.26 0.35 -0.26 -0.04 2.40 2.20 1pg3A1 GLN 473 HG3 -0.56 0.00 0.06 -0.04 2.39 1.86 1pg3A1 GLN 473 HE21 -0.01 -0.03 -0.11 -0.04 6.97 6.78 1pg3A1 GLN 473 HE22 -0.26 -0.00 -0.06 -0.04 7.69 7.32 1pg3A1 ALA 474 H -0.04 0.56 0.17 -0.55 8.40 8.54 1pg3A1 ALA 474 HA -0.74 0.03 0.40 -0.75 4.34 3.28 1pg3A1 ALA 474 HB3 -0.23 -0.04 0.11 -0.04 1.41 1.21 1pg3A1 ARG 475 H -0.35 0.49 0.42 -0.55 8.46 8.46 1pg3A1 ARG 475 HA -0.15 0.18 0.78 -0.75 4.34 4.39 1pg3A1 ARG 475 HB2 -0.19 -0.02 0.06 -0.04 1.90 1.70 1pg3A1 ARG 475 HB3 -0.13 -0.02 0.12 -0.04 1.80 1.73 1pg3A1 ARG 475 HG2 -0.12 -0.03 0.09 -0.04 1.67 1.57 1pg3A1 ARG 475 HG3 -0.06 -0.07 0.05 -0.04 1.67 1.55 1pg3A1 ARG 475 HD2 -0.02 0.16 0.12 -0.04 3.22 3.44 1pg3A1 ARG 475 HD3 -0.05 0.17 -0.19 -0.04 3.22 3.12 1pg3A1 THR 476 H -0.51 0.31 0.19 -0.55 8.28 7.73 1pg3A1 THR 476 HA -2.05 0.07 0.29 -0.75 4.39 1.95 1pg3A1 THR 476 HB -0.18 0.34 -0.04 -0.04 4.32 4.40 1pg3A1 THR 476 HG23 -0.15 -0.02 -0.36 -0.04 1.22 0.65 1pg3A1 LEU 477 H -0.08 0.16 0.01 -0.55 8.37 7.91 1pg3A1 LEU 477 HA 0.02 0.24 0.74 -0.75 4.35 4.60 1pg3A1 LEU 477 HB2 0.15 0.07 0.05 -0.04 1.64 1.87 1pg3A1 LEU 477 HB3 0.13 0.05 -0.09 -0.04 1.64 1.68 1pg3A1 LEU 477 HG 0.56 -0.06 -0.16 -0.04 1.64 1.95 1pg3A1 LEU 477 HD13 0.22 -0.01 -0.19 -0.04 0.93 0.92 1pg3A1 LEU 477 HD23 0.24 0.01 -0.21 -0.04 0.89 0.89 1pg3A1 PHE 478 H 0.10 0.80 0.18 -0.55 8.34 8.87 1pg3A1 PHE 478 HA -0.05 -0.03 0.31 -0.75 4.62 4.09 1pg3A1 PHE 478 HB2 -0.10 0.07 0.08 -0.04 3.15 3.16 1pg3A1 PHE 478 HB3 -0.04 -0.07 0.10 -0.04 3.06 3.00 1pg3A1 PHE 478 HD2 0.01 -0.03 -0.13 -0.04 7.28 7.09 1pg3A1 PHE 478 HE2 0.02 0.15 0.04 -0.04 7.38 7.55 1pg3A1 PHE 478 HZ 0.02 0.09 0.02 -0.04 7.32 7.40 1pg3A1 GLY 479 H -0.60 0.11 0.18 -0.55 8.43 7.57 1pg3A1 GLY 479 HA2 -0.33 0.00 0.39 -0.51 4.01 3.56 1pg3A1 GLY 479 HA3 -0.27 0.15 0.42 -0.51 4.01 3.80 1pg3A1 ASP 480 H -0.03 0.66 -0.36 -0.55 8.40 8.12 1pg3A1 ASP 480 HA 0.03 0.10 0.71 -0.75 4.63 4.71 1pg3A1 ASP 480 HB2 0.05 0.21 -0.31 -0.04 2.71 2.61 1pg3A1 ASP 480 HB3 0.08 -0.04 0.07 -0.04 2.70 2.76 1pg3A1 HIS 481 H 0.11 0.25 0.08 -0.55 8.41 8.30 1pg3A1 HIS 481 HA 0.09 -0.00 0.49 -0.75 4.63 4.45 1pg3A1 HIS 481 HB2 -0.04 0.05 0.14 -0.04 3.26 3.39 1pg3A1 HIS 481 HB3 0.01 0.02 0.10 -0.04 3.20 3.29 1pg3A1 HIS 481 HD2 0.05 -0.00 -0.10 -0.04 6.97 6.87 1pg3A1 HIS 481 HE1 0.06 0.13 0.04 -0.04 7.75 7.95 1pg3A1 GLU 482 H 0.10 0.13 -0.18 -0.55 8.60 8.11 1pg3A1 GLU 482 HA 0.04 0.11 0.43 -0.75 4.29 4.11 1pg3A1 GLU 482 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 1pg3A1 GLU 482 HB3 0.03 0.04 0.00 -0.04 1.99 2.02 1pg3A1 GLU 482 HG2 0.05 0.07 0.04 -0.04 2.34 2.46 1pg3A1 GLU 482 HG3 0.09 -0.06 0.04 -0.04 2.34 2.37 1pg3A1 ARG 483 H 0.06 0.19 -0.20 -0.55 8.46 7.96 1pg3A1 ARG 483 HA 0.01 0.05 0.43 -0.75 4.34 4.08 1pg3A1 ARG 483 HB2 0.04 0.01 0.09 -0.04 1.90 2.00 1pg3A1 ARG 483 HB3 0.09 0.17 0.10 -0.04 1.80 2.11 1pg3A1 ARG 483 HG2 0.06 0.05 -0.05 -0.04 1.67 1.68 1pg3A1 ARG 483 HG3 0.01 -0.05 -0.15 -0.04 1.67 1.44 1pg3A1 ARG 483 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.14 1pg3A1 ARG 483 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.17 1pg3A1 PHE 484 H 0.19 0.32 -0.29 -0.55 8.34 8.01 1pg3A1 PHE 484 HA 0.22 0.02 0.35 -0.75 4.62 4.46 1pg3A1 PHE 484 HB2 0.06 -0.16 0.13 -0.04 3.15 3.14 1pg3A1 PHE 484 HB3 -0.20 0.31 0.26 -0.04 3.06 3.38 1pg3A1 PHE 484 HD2 -0.03 -0.01 -0.12 -0.04 7.28 7.09 1pg3A1 PHE 484 HE2 -0.06 0.00 -0.18 -0.04 7.38 7.11 1pg3A1 PHE 484 HZ 0.10 0.21 -0.22 -0.04 7.32 7.38 1pg3A1 GLU 485 H 0.01 0.51 -0.07 -0.55 8.60 8.50 1pg3A1 GLU 485 HA 0.12 0.07 0.39 -0.75 4.29 4.12 1pg3A1 GLU 485 HB2 -0.00 0.11 0.16 -0.04 2.09 2.31 1pg3A1 GLU 485 HB3 0.00 -0.13 0.03 -0.04 1.99 1.86 1pg3A1 GLU 485 HG2 -0.15 -0.02 0.03 -0.04 2.34 2.15 1pg3A1 GLU 485 HG3 -0.35 0.29 0.10 -0.04 2.34 2.35 1pg3A1 GLN 486 H 0.00 0.56 -0.10 -0.55 8.47 8.39 1pg3A1 GLN 486 HA -0.01 0.02 0.46 -0.75 4.36 4.07 1pg3A1 GLN 486 HB2 -0.01 0.01 0.10 -0.04 2.15 2.21 1pg3A1 GLN 486 HB3 -0.03 0.03 0.16 -0.04 2.02 2.14 1pg3A1 GLN 486 HG2 -0.06 0.01 -0.24 -0.04 2.40 2.07 1pg3A1 GLN 486 HG3 -0.04 -0.03 0.02 -0.04 2.39 2.30 1pg3A1 GLN 486 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1pg3A1 GLN 486 HE22 -0.04 -0.01 -0.06 -0.04 7.69 7.54 1pg3A1 THR 487 H -0.14 0.74 -0.03 -0.55 8.28 8.29 1pg3A1 THR 487 HA -0.26 -0.02 0.41 -0.75 4.39 3.77 1pg3A1 THR 487 HB -0.67 0.09 0.14 -0.04 4.32 3.85 1pg3A1 THR 487 HG23 -0.87 -0.03 -0.08 -0.04 1.22 0.20 1pg3A1 TYR 488 H -0.28 0.40 -0.17 -0.55 8.29 7.68 1pg3A1 TYR 488 HA -0.39 0.24 1.12 -0.75 4.56 4.78 1pg3A1 TYR 488 HB2 -1.24 0.10 0.03 -0.04 3.06 1.91 1pg3A1 TYR 488 HB3 -0.94 -0.07 0.12 -0.04 2.98 2.05 1pg3A1 TYR 488 HD2 -0.49 0.27 0.05 -0.04 7.15 6.94 1pg3A1 TYR 488 HE2 0.11 -0.05 -0.05 -0.04 6.85 6.82 1pg3A1 PHE 489 H 0.01 0.47 0.04 -0.55 8.34 8.31 1pg3A1 PHE 489 HA -0.01 0.46 1.14 -0.75 4.62 5.45 1pg3A1 PHE 489 HB2 -0.06 -0.02 0.09 -0.04 3.15 3.12 1pg3A1 PHE 489 HB3 -0.02 0.02 0.13 -0.04 3.06 3.15 1pg3A1 PHE 489 HD2 -0.32 0.06 -0.10 -0.04 7.28 6.87 1pg3A1 PHE 489 HE2 -1.54 -0.00 -0.19 -0.04 7.38 5.61 1pg3A1 PHE 489 HZ -0.26 0.04 -0.13 -0.04 7.32 6.93 1pg3A1 SER 490 H -0.04 0.20 -0.01 -0.55 8.46 8.06 1pg3A1 SER 490 HA 0.02 0.15 0.81 -0.75 4.49 4.72 1pg3A1 SER 490 HB2 -0.03 -0.05 0.06 -0.04 3.95 3.90 1pg3A1 SER 490 HB3 -0.01 -0.07 0.11 -0.04 3.93 3.92 1pg3A1 THR 491 H -0.15 0.10 -0.07 -0.55 8.28 7.61 1pg3A1 THR 491 HA -0.36 0.05 0.38 -0.75 4.39 3.71 1pg3A1 THR 491 HB -0.58 0.01 -0.00 -0.04 4.32 3.70 1pg3A1 THR 491 HG23 -1.71 -0.00 -0.12 -0.04 1.22 -0.66 1pg3A1 PHE 492 H -0.12 0.15 -0.45 -0.55 8.34 7.36 1pg3A1 PHE 492 HA -0.06 0.15 0.71 -0.75 4.62 4.66 1pg3A1 PHE 492 HB2 -0.08 -0.01 -0.09 -0.04 3.15 2.94 1pg3A1 PHE 492 HB3 -0.05 0.09 -0.10 -0.04 3.06 2.95 1pg3A1 PHE 492 HD2 -0.32 0.03 -0.16 -0.04 7.28 6.79 1pg3A1 PHE 492 HE2 -0.87 -0.06 -0.22 -0.04 7.38 6.18 1pg3A1 PHE 492 HZ -0.36 -0.07 -0.12 -0.04 7.32 6.73 1pg3A1 LYS 493 H 0.11 0.14 -0.06 -0.55 8.42 8.05 1pg3A1 LYS 493 HA 0.13 0.14 0.38 -0.75 4.32 4.22 1pg3A1 LYS 493 HB2 0.09 -0.01 0.09 -0.04 1.87 2.00 1pg3A1 LYS 493 HB3 0.10 -0.01 0.02 -0.04 1.79 1.86 1pg3A1 LYS 493 HG2 0.06 0.01 0.10 -0.04 1.46 1.59 1pg3A1 LYS 493 HG3 0.05 0.06 0.05 -0.04 1.46 1.58 1pg3A1 LYS 493 HD2 0.05 -0.00 0.03 -0.04 1.69 1.73 1pg3A1 LYS 493 HD3 0.05 -0.02 0.04 -0.04 1.68 1.71 1pg3A1 LYS 493 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 1pg3A1 LYS 493 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 1pg3A1 ASN 494 H 0.19 0.21 0.23 -0.55 8.53 8.61 1pg3A1 ASN 494 HA 0.29 0.09 0.25 -0.75 4.76 4.64 1pg3A1 ASN 494 HB2 0.16 0.26 -0.02 -0.04 2.88 3.24 1pg3A1 ASN 494 HB3 0.19 -0.04 0.19 -0.04 2.79 3.09 1pg3A1 ASN 494 HD21 0.08 -0.04 -0.07 -0.04 7.03 6.96 1pg3A1 ASN 494 HD22 0.10 0.10 -0.24 -0.04 7.74 7.67 1pg3A1 MET 495 H 0.29 0.38 -0.16 -0.55 8.47 8.43 1pg3A1 MET 495 HA 0.50 0.19 0.84 -0.75 4.52 5.30 1pg3A1 MET 495 HB2 0.24 0.06 -0.18 -0.04 2.15 2.23 1pg3A1 MET 495 HB3 0.25 -0.09 -0.19 -0.04 2.03 1.96 1pg3A1 MET 495 HG2 0.24 0.05 -0.17 -0.04 2.63 2.71 1pg3A1 MET 495 HG3 0.20 0.16 -0.52 -0.04 2.56 2.36 1pg3A1 MET 495 HE3 0.06 0.02 -0.13 -0.04 2.10 2.01 1pg3A1 TYR 496 H 0.42 0.56 0.19 -0.55 8.29 8.91 1pg3A1 TYR 496 HA -0.56 0.21 0.70 -0.75 4.56 4.16 1pg3A1 TYR 496 HB2 -0.16 0.02 0.03 -0.04 3.06 2.91 1pg3A1 TYR 496 HB3 0.30 -0.01 0.24 -0.04 2.98 3.47 1pg3A1 TYR 496 HD2 -0.26 -0.03 -0.11 -0.04 7.15 6.71 1pg3A1 TYR 496 HE2 -0.24 -0.07 -0.14 -0.04 6.85 6.36 1pg3A1 PHE 497 H -0.44 0.70 0.35 -0.55 8.34 8.41 1pg3A1 PHE 497 HA -0.06 0.14 0.94 -0.75 4.62 4.88 1pg3A1 PHE 497 HB2 0.04 0.03 -0.04 -0.04 3.15 3.15 1pg3A1 PHE 497 HB3 -0.23 0.06 0.19 -0.04 3.06 3.05 1pg3A1 PHE 497 HD2 -0.04 0.13 0.03 -0.04 7.28 7.36 1pg3A1 PHE 497 HE2 0.03 0.04 -0.01 -0.04 7.38 7.40 1pg3A1 PHE 497 HZ 0.08 0.01 -0.08 -0.04 7.32 7.30 1pg3A1 SER 498 H 0.07 0.50 0.28 -0.55 8.46 8.77 1pg3A1 SER 498 HA -0.20 0.12 0.52 -0.75 4.49 4.18 1pg3A1 SER 498 HB2 0.44 -0.06 0.01 -0.04 3.95 4.29 1pg3A1 SER 498 HB3 0.45 0.06 -0.01 -0.04 3.93 4.39 1pg3A1 GLY 499 H -1.53 0.17 -0.04 -0.55 8.43 6.48 1pg3A1 GLY 499 HA2 -1.07 0.02 0.31 -0.51 4.01 2.76 1pg3A1 GLY 499 HA3 -0.43 0.12 0.60 -0.51 4.01 3.79 1pg3A1 ASP 500 H -0.04 0.09 -0.21 -0.55 8.40 7.70 1pg3A1 ASP 500 HA 0.07 0.15 0.81 -0.75 4.63 4.91 1pg3A1 ASP 500 HB2 0.20 -0.02 -0.06 -0.04 2.71 2.79 1pg3A1 ASP 500 HB3 0.06 0.09 -0.10 -0.04 2.70 2.71 1pg3A1 GLY 501 H 0.06 0.59 0.30 -0.55 8.43 8.84 1pg3A1 GLY 501 HA2 0.09 0.21 1.01 -0.51 4.01 4.81 1pg3A1 GLY 501 HA3 0.07 0.05 0.32 -0.51 4.01 3.95 1pg3A1 ALA 502 H 0.04 0.60 0.38 -0.55 8.40 8.87 1pg3A1 ALA 502 HA 0.05 0.05 0.76 -0.75 4.34 4.44 1pg3A1 ALA 502 HB3 -0.00 0.01 -0.17 -0.04 1.41 1.21 1pg3A1 ARG 503 H 0.14 0.56 0.39 -0.55 8.46 9.00 1pg3A1 ARG 503 HA 0.01 0.21 1.21 -0.75 4.34 5.02 1pg3A1 ARG 503 HB2 -0.05 0.14 0.08 -0.04 1.90 2.03 1pg3A1 ARG 503 HB3 -0.01 -0.08 -0.01 -0.04 1.80 1.66 1pg3A1 ARG 503 HG2 0.06 0.01 0.08 -0.04 1.67 1.78 1pg3A1 ARG 503 HG3 -0.02 -0.02 -0.24 -0.04 1.67 1.35 1pg3A1 ARG 503 HD2 -0.22 0.03 -0.12 -0.04 3.22 2.86 1pg3A1 ARG 503 HD3 -0.15 -0.02 -0.07 -0.04 3.22 2.94 1pg3A1 ARG 504 H -0.05 0.79 0.36 -0.55 8.46 9.00 1pg3A1 ARG 504 HA -0.13 0.35 0.88 -0.75 4.34 4.69 1pg3A1 ARG 504 HB2 -0.44 -0.04 -0.17 -0.04 1.90 1.21 1pg3A1 ARG 504 HB3 -0.16 0.02 0.08 -0.04 1.80 1.69 1pg3A1 ARG 504 HG2 -0.18 -0.01 -0.22 -0.04 1.67 1.22 1pg3A1 ARG 504 HG3 -0.59 0.08 -0.40 -0.04 1.67 0.72 1pg3A1 ARG 504 HD2 -0.19 0.02 -0.08 -0.04 3.22 2.93 1pg3A1 ARG 504 HD3 -0.63 -0.01 -0.15 -0.04 3.22 2.38 1pg3A1 ASP 505 H 0.16 0.46 0.15 -0.55 8.40 8.63 1pg3A1 ASP 505 HA -0.04 0.20 0.68 -0.75 4.63 4.71 1pg3A1 ASP 505 HB2 -0.01 -0.07 0.17 -0.04 2.71 2.75 1pg3A1 ASP 505 HB3 0.07 0.10 0.03 -0.04 2.70 2.87 1pg3A1 GLU 506 H -0.04 0.19 0.15 -0.55 8.60 8.35 1pg3A1 GLU 506 HA -0.03 0.07 0.37 -0.75 4.29 3.95 1pg3A1 ASP 507 H -0.01 -0.06 -0.51 -0.55 8.40 7.28 1pg3A1 ASP 507 HA -0.00 0.25 0.81 -0.75 4.63 4.93 1pg3A1 ASP 507 HB2 -0.22 -0.08 -0.02 -0.04 2.71 2.35 1pg3A1 ASP 507 HB3 -0.07 0.07 0.06 -0.04 2.70 2.72 1pg3A1 GLY 508 H 0.03 0.51 -0.19 -0.55 8.43 8.23 1pg3A1 GLY 508 HA2 -0.04 0.05 0.20 -0.51 4.01 3.70 1pg3A1 GLY 508 HA3 0.05 0.18 0.63 -0.51 4.01 4.37 1pg3A1 TYR 509 H 0.26 -0.13 -0.23 -0.55 8.29 7.65 1pg3A1 TYR 509 HA -0.05 0.25 0.39 -0.75 4.56 4.39 1pg3A1 TYR 509 HB2 0.06 -0.16 0.02 -0.04 3.06 2.94 1pg3A1 TYR 509 HB3 -0.29 0.04 -0.10 -0.04 2.98 2.59 1pg3A1 TYR 509 HD2 -0.18 -0.03 -0.23 -0.04 7.15 6.67 1pg3A1 TYR 509 HE2 -0.12 0.11 -0.03 -0.04 6.85 6.77 1pg3A1 TYR 510 H 0.06 0.70 0.29 -0.55 8.29 8.78 1pg3A1 TYR 510 HA 0.08 0.30 0.94 -0.75 4.56 5.13 1pg3A1 TYR 510 HB2 -0.16 0.08 0.03 -0.04 3.06 2.96 1pg3A1 TYR 510 HB3 -0.16 -0.10 -0.13 -0.04 2.98 2.56 1pg3A1 TYR 510 HD2 -0.09 0.07 -0.06 -0.04 7.15 7.03 1pg3A1 TYR 510 HE2 -0.02 0.00 -0.15 -0.04 6.85 6.64 1pg3A1 TRP 511 H 0.30 0.70 0.30 -0.55 7.97 8.73 1pg3A1 TRP 511 HA 0.01 0.11 0.95 -0.75 4.62 4.93 1pg3A1 TRP 511 HB2 -0.03 -0.10 0.19 -0.04 3.23 3.25 1pg3A1 TRP 511 HB3 -0.02 0.07 0.01 -0.04 3.23 3.25 1pg3A1 TRP 511 HD1 -0.05 0.21 -0.17 -0.04 7.22 7.17 1pg3A1 TRP 511 HE1 -0.04 -0.11 -0.13 -0.04 10.20 9.88 1pg3A1 TRP 511 HE3 -0.03 0.07 -0.11 -0.04 7.59 7.48 1pg3A1 TRP 511 HZ2 -0.12 -0.03 -0.09 -0.04 7.44 7.16 1pg3A1 TRP 511 HZ3 -0.09 0.13 -0.05 -0.04 7.13 7.07 1pg3A1 TRP 511 HH2 -0.15 0.04 -0.12 -0.04 7.19 6.93 1pg3A1 ILE 512 H 0.03 0.17 0.09 -0.55 8.25 7.99 1pg3A1 ILE 512 HA -0.04 0.14 0.80 -0.75 4.18 4.32 1pg3A1 ILE 512 HB 0.02 0.00 0.12 -0.04 1.89 1.99 1pg3A1 ILE 512 HG12 -1.30 -0.01 -0.07 -0.04 1.49 0.07 1pg3A1 ILE 512 HG13 -0.62 0.04 -0.09 -0.04 1.21 0.49 1pg3A1 ILE 512 HG23 0.06 0.01 -0.13 -0.04 0.93 0.83 1pg3A1 ILE 512 HD13 -0.24 -0.03 -0.15 -0.04 0.88 0.42 1pg3A1 THR 513 H 0.05 0.37 0.27 -0.55 8.28 8.42 1pg3A1 THR 513 HA 0.08 0.13 0.66 -0.75 4.39 4.50 1pg3A1 THR 513 HB 0.04 0.01 -0.03 -0.04 4.32 4.31 1pg3A1 THR 513 HG23 0.04 0.00 -0.06 -0.04 1.22 1.17 1pg3A1 GLY 514 H 0.06 0.18 0.10 -0.55 8.43 8.21 1pg3A1 GLY 514 HA2 0.08 -0.01 0.27 -0.51 4.01 3.84 1pg3A1 GLY 514 HA3 0.05 0.27 0.88 -0.51 4.01 4.71 1pg3A1 ARG 515 H 0.05 0.13 0.15 -0.55 8.46 8.23 1pg3A1 ARG 515 HA 0.04 0.10 0.59 -0.75 4.34 4.32 1pg3A1 ARG 515 HB2 0.02 0.17 0.17 -0.04 1.90 2.22 1pg3A1 ARG 515 HB3 0.01 -0.15 0.12 -0.04 1.80 1.73 1pg3A1 ARG 515 HG2 0.03 -0.06 0.04 -0.04 1.67 1.64 1pg3A1 ARG 515 HG3 0.01 0.02 -0.08 -0.04 1.67 1.57 1pg3A1 ARG 515 HD2 0.06 -0.05 -0.11 -0.04 3.22 3.08 1pg3A1 ARG 515 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 1pg3A1 VAL 516 H 0.03 0.67 0.38 -0.55 8.24 8.77 1pg3A1 VAL 516 HA 0.06 0.20 0.86 -0.75 4.13 4.50 1pg3A1 VAL 516 HB 0.13 -0.03 0.05 -0.04 2.12 2.22 1pg3A1 VAL 516 HG13 0.10 0.01 -0.17 -0.04 0.97 0.86 1pg3A1 VAL 516 HG23 0.24 0.01 -0.31 -0.04 0.95 0.85 1pg3A1 ASP 517 H 0.01 0.07 0.13 -0.55 8.40 8.06 1pg3A1 ASP 517 HA 0.03 0.19 0.74 -0.75 4.63 4.84 1pg3A1 ASP 517 HB2 -0.02 -0.15 0.23 -0.04 2.71 2.74 1pg3A1 ASP 517 HB3 -0.01 0.06 0.13 -0.04 2.70 2.83 1pg3A1 ASP 518 H -0.00 0.11 0.13 -0.55 8.40 8.09 1pg3A1 ASP 518 HA 0.01 0.31 0.81 -0.75 4.63 5.01 1pg3A1 ASP 518 HB2 0.01 0.04 0.32 -0.04 2.71 3.04 1pg3A1 ASP 518 HB3 0.01 -0.06 0.31 -0.04 2.70 2.93 1pg3A1 VAL 519 H 0.01 0.35 -0.42 -0.55 8.24 7.63 1pg3A1 VAL 519 HA 0.01 0.11 0.80 -0.75 4.13 4.30 1pg3A1 VAL 519 HB -0.00 -0.02 0.01 -0.04 2.12 2.06 1pg3A1 VAL 519 HG13 -0.00 0.04 -0.21 -0.04 0.97 0.76 1pg3A1 VAL 519 HG23 -0.01 -0.02 -0.31 -0.04 0.95 0.57 1pg3A1 LEU 520 H 0.01 0.92 0.33 -0.55 8.37 9.08 1pg3A1 LEU 520 HA 0.01 0.16 0.75 -0.75 4.35 4.51 1pg3A1 LEU 520 HB2 0.01 0.06 0.00 -0.04 1.64 1.67 1pg3A1 LEU 520 HB3 0.01 -0.03 -0.06 -0.04 1.64 1.52 1pg3A1 LEU 520 HG 0.02 -0.04 -0.21 -0.04 1.64 1.36 1pg3A1 LEU 520 HD13 0.03 0.01 -0.27 -0.04 0.93 0.66 1pg3A1 LEU 520 HD23 0.03 0.01 -0.15 -0.04 0.89 0.73 1pg3A1 ASN 521 H -0.00 0.19 0.04 -0.55 8.53 8.21 1pg3A1 ASN 521 HA -0.05 0.33 0.82 -0.75 4.76 5.10 1pg3A1 ASN 521 HB2 -0.02 0.03 -0.04 -0.04 2.88 2.80 1pg3A1 ASN 521 HB3 -0.01 0.01 0.18 -0.04 2.79 2.93 1pg3A1 ASN 521 HD21 -0.04 -0.04 -0.00 -0.04 7.03 6.91 1pg3A1 ASN 521 HD22 -0.01 0.03 0.09 -0.04 7.74 7.81 1pg3A1 VAL 522 H -0.02 0.61 0.09 -0.55 8.24 8.37 1pg3A1 VAL 522 HA -0.02 0.30 1.01 -0.75 4.13 4.66 1pg3A1 VAL 522 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 1pg3A1 VAL 522 HG13 -0.01 0.06 -0.03 -0.04 0.97 0.95 1pg3A1 VAL 522 HG23 -0.01 -0.00 -0.23 -0.04 0.95 0.68 1pg3A1 SER 523 H -0.03 0.80 0.43 -0.55 8.46 9.11 1pg3A1 SER 523 HA -0.05 -0.01 0.43 -0.75 4.49 4.10 1pg3A1 SER 523 HB2 0.18 0.17 0.17 -0.04 3.95 4.43 1pg3A1 SER 523 HB3 0.01 -0.06 0.18 -0.04 3.93 4.02 1pg3A1 GLY 524 H -0.14 0.18 -0.26 -0.55 8.43 7.67 1pg3A1 GLY 524 HA2 -0.23 0.05 0.14 -0.51 4.01 3.46 1pg3A1 GLY 524 HA3 -0.37 0.01 0.41 -0.51 4.01 3.55 1pg3A1 HIS 525 H -0.18 0.16 -0.57 -0.55 8.41 7.28 1pg3A1 HIS 525 HA -0.56 0.13 1.00 -0.75 4.63 4.45 1pg3A1 HIS 525 HB2 -0.19 0.14 0.04 -0.04 3.26 3.21 1pg3A1 HIS 525 HB3 -0.34 -0.03 -0.08 -0.04 3.20 2.70 1pg3A1 HIS 525 HD2 -1.23 -0.08 -0.01 -0.04 6.97 5.61 1pg3A1 HIS 525 HE1 -0.02 -0.06 0.01 -0.04 7.75 7.64 1pg3A1 ARG 526 H -0.31 0.12 0.15 -0.55 8.46 7.87 1pg3A1 ARG 526 HA -0.07 0.34 0.73 -0.75 4.34 4.58 1pg3A1 ARG 526 HB2 -0.14 0.02 0.10 -0.04 1.90 1.84 1pg3A1 ARG 526 HB3 -0.13 -0.07 0.24 -0.04 1.80 1.81 1pg3A1 ARG 526 HG2 0.01 -0.07 -0.15 -0.04 1.67 1.42 1pg3A1 ARG 526 HG3 -0.03 0.05 -0.03 -0.04 1.67 1.62 1pg3A1 ARG 526 HD2 -0.05 -0.00 0.04 -0.04 3.22 3.16 1pg3A1 ARG 526 HD3 -0.03 -0.10 0.08 -0.04 3.22 3.14 1pg3A1 LEU 527 H -0.01 0.51 0.23 -0.55 8.37 8.55 1pg3A1 LEU 527 HA 0.06 0.09 0.77 -0.75 4.35 4.51 1pg3A1 LEU 527 HB2 0.01 -0.03 -0.09 -0.04 1.64 1.49 1pg3A1 LEU 527 HB3 0.03 0.06 -0.13 -0.04 1.64 1.57 1pg3A1 LEU 527 HG -0.00 -0.03 -0.62 -0.04 1.64 0.94 1pg3A1 LEU 527 HD13 -0.02 -0.01 -0.29 -0.04 0.93 0.57 1pg3A1 LEU 527 HD23 0.08 0.01 -0.04 -0.04 0.89 0.90 1pg3A1 GLY 528 H 0.06 0.13 0.10 -0.55 8.43 8.17 1pg3A1 GLY 528 HA2 0.02 0.14 0.69 -0.51 4.01 4.35 1pg3A1 GLY 528 HA3 0.04 0.21 0.33 -0.51 4.01 4.08 1pg3A1 THR 529 H 0.02 0.67 0.37 -0.55 8.28 8.80 1pg3A1 THR 529 HA 0.03 0.07 0.42 -0.75 4.39 4.17 1pg3A1 THR 529 HB 0.03 0.06 0.11 -0.04 4.32 4.48 1pg3A1 THR 529 HG23 0.03 0.05 -0.05 -0.04 1.22 1.21 1pg3A1 ALA 530 H 0.03 0.29 0.07 -0.55 8.40 8.24 1pg3A1 ALA 530 HA 0.03 0.05 0.40 -0.75 4.34 4.06 1pg3A1 ALA 530 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 1pg3A1 GLU 531 H 0.04 0.15 -0.33 -0.55 8.60 7.92 1pg3A1 GLU 531 HA 0.05 0.03 0.29 -0.75 4.29 3.91 1pg3A1 GLU 531 HB2 0.06 0.00 0.04 -0.04 2.09 2.15 1pg3A1 GLU 531 HB3 0.06 0.19 0.08 -0.04 1.99 2.28 1pg3A1 GLU 531 HG2 0.06 0.09 0.07 -0.04 2.34 2.52 1pg3A1 GLU 531 HG3 0.06 0.07 -0.24 -0.04 2.34 2.19 1pg3A1 ILE 532 H 0.05 0.36 -0.35 -0.55 8.25 7.76 1pg3A1 ILE 532 HA 0.05 0.06 0.46 -0.75 4.18 4.00 1pg3A1 ILE 532 HB 0.04 0.08 0.09 -0.04 1.89 2.06 1pg3A1 ILE 532 HG12 0.04 -0.04 -0.03 -0.04 1.49 1.42 1pg3A1 ILE 532 HG13 0.04 0.27 0.06 -0.04 1.21 1.54 1pg3A1 ILE 532 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 1pg3A1 ILE 532 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 1pg3A1 GLU 533 H 0.05 0.46 -0.15 -0.55 8.60 8.42 1pg3A1 GLU 533 HA 0.06 0.01 0.36 -0.75 4.29 3.96 1pg3A1 GLU 533 HB2 0.04 0.10 0.15 -0.04 2.09 2.35 1pg3A1 GLU 533 HB3 0.05 0.03 -0.01 -0.04 1.99 2.02 1pg3A1 GLU 533 HG2 0.05 -0.10 -0.20 -0.04 2.34 2.05 1pg3A1 GLU 533 HG3 0.05 0.22 0.03 -0.04 2.34 2.59 1pg3A1 SER 534 H 0.06 0.52 -0.09 -0.55 8.46 8.40 1pg3A1 SER 534 HA 0.07 0.04 0.36 -0.75 4.49 4.21 1pg3A1 SER 534 HB2 0.06 0.07 0.05 -0.04 3.95 4.09 1pg3A1 SER 534 HB3 0.06 -0.00 -0.02 -0.04 3.93 3.93 1pg3A1 ALA 535 H 0.09 0.42 -0.27 -0.55 8.40 8.10 1pg3A1 ALA 535 HA 0.15 0.03 0.31 -0.75 4.34 4.08 1pg3A1 ALA 535 HB3 0.06 0.04 0.05 -0.04 1.41 1.52 1pg3A1 LEU 536 H 0.15 0.40 -0.33 -0.55 8.37 8.05 1pg3A1 LEU 536 HA 0.31 0.01 0.40 -0.75 4.35 4.32 1pg3A1 LEU 536 HB2 0.09 0.09 0.12 -0.04 1.64 1.90 1pg3A1 LEU 536 HB3 0.07 -0.06 -0.11 -0.04 1.64 1.50 1pg3A1 LEU 536 HG 0.11 0.07 -0.00 -0.04 1.64 1.77 1pg3A1 LEU 536 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 1pg3A1 LEU 536 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 1pg3A1 VAL 537 H 0.12 0.64 -0.08 -0.55 8.24 8.37 1pg3A1 VAL 537 HA 0.07 -0.00 0.17 -0.75 4.13 3.61 1pg3A1 VAL 537 HB 0.08 0.04 0.06 -0.04 2.12 2.26 1pg3A1 VAL 537 HG13 0.05 0.02 -0.09 -0.04 0.97 0.91 1pg3A1 VAL 537 HG23 0.06 -0.02 -0.08 -0.04 0.95 0.87 1pg3A1 ALA 538 H 0.24 0.29 -0.67 -0.55 8.40 7.72 1pg3A1 ALA 538 HA 0.14 0.01 0.38 -0.75 4.34 4.11 1pg3A1 ALA 538 HB3 0.36 0.02 0.04 -0.04 1.41 1.80 1pg3A1 HIS 539 H 0.08 0.47 -0.41 -0.55 8.41 8.00 1pg3A1 HIS 539 HA -1.15 0.06 0.50 -0.75 4.63 3.29 1pg3A1 HIS 539 HB2 -1.19 0.08 0.14 -0.04 3.26 2.25 1pg3A1 HIS 539 HB3 -0.38 -0.02 0.14 -0.04 3.20 2.89 1pg3A1 HIS 539 HD2 -1.15 0.04 -0.02 -0.04 6.97 5.80 1pg3A1 HIS 539 HE1 -0.20 -0.01 -0.06 -0.04 7.75 7.44 1pg3A1 PRO 540 HA -0.11 0.14 0.36 -0.51 4.44 4.32 1pg3A1 PRO 540 HB2 -0.24 -0.05 -0.00 -0.04 2.28 1.95 1pg3A1 PRO 540 HB3 -0.14 0.01 0.10 -0.04 2.02 1.96 1pg3A1 PRO 540 HG2 -0.35 -0.02 0.08 -0.04 2.03 1.71 1pg3A1 PRO 540 HG3 -0.22 0.11 0.12 -0.04 2.03 2.00 1pg3A1 PRO 540 HD2 -1.71 0.00 0.18 -0.04 3.68 2.11 1pg3A1 PRO 540 HD3 -1.07 0.22 0.30 -0.04 3.65 3.06 1pg3A1 LYS 541 H 0.44 0.02 -0.50 -0.55 8.42 7.81 1pg3A1 LYS 541 HA 0.02 0.21 0.86 -0.75 4.32 4.65 1pg3A1 LYS 541 HB2 0.05 -0.01 -0.04 -0.04 1.87 1.83 1pg3A1 LYS 541 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 1pg3A1 LYS 541 HG2 0.01 0.07 -0.11 -0.04 1.46 1.38 1pg3A1 LYS 541 HG3 0.06 -0.03 -0.19 -0.04 1.46 1.25 1pg3A1 LYS 541 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.66 1pg3A1 LYS 541 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.54 1pg3A1 LYS 541 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1pg3A1 LYS 541 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 1pg3A1 ILE 542 H 0.06 0.53 -0.16 -0.55 8.25 8.13 1pg3A1 ILE 542 HA 0.04 0.06 0.89 -0.75 4.18 4.42 1pg3A1 ILE 542 HB 0.02 0.27 0.11 -0.04 1.89 2.24 1pg3A1 ILE 542 HG12 0.03 -0.05 -0.19 -0.04 1.49 1.24 1pg3A1 ILE 542 HG13 -0.19 -0.16 -0.15 -0.04 1.21 0.66 1pg3A1 ILE 542 HG23 0.06 -0.03 -0.42 -0.04 0.93 0.50 1pg3A1 ILE 542 HD13 -0.05 0.03 -0.06 -0.04 0.88 0.76 1pg3A1 ALA 543 H 0.05 0.55 0.32 -0.55 8.40 8.77 1pg3A1 ALA 543 HA 0.02 0.18 0.69 -0.75 4.34 4.48 1pg3A1 ALA 543 HB3 0.01 -0.03 -0.06 -0.04 1.41 1.28 1pg3A1 GLU 544 H 0.06 0.34 0.25 -0.55 8.60 8.70 1pg3A1 GLU 544 HA 0.04 0.15 0.65 -0.75 4.29 4.37 1pg3A1 GLU 544 HB2 0.03 0.13 -0.28 -0.04 2.09 1.93 1pg3A1 GLU 544 HB3 0.04 -0.07 -0.07 -0.04 1.99 1.85 1pg3A1 GLU 544 HG2 0.03 -0.01 -0.18 -0.04 2.34 2.14 1pg3A1 GLU 544 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 1pg3A1 ALA 545 H 0.05 0.27 0.20 -0.55 8.40 8.36 1pg3A1 ALA 545 HA 0.07 0.29 0.86 -0.75 4.34 4.80 1pg3A1 ALA 545 HB3 0.05 0.01 -0.06 -0.04 1.41 1.37 1pg3A1 ALA 546 H 0.11 0.62 0.26 -0.55 8.40 8.84 1pg3A1 ALA 546 HA 0.04 0.09 0.78 -0.75 4.34 4.49 1pg3A1 ALA 546 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.33 1pg3A1 VAL 547 H 0.06 0.15 0.13 -0.55 8.24 8.03 1pg3A1 VAL 547 HA 0.15 0.31 1.16 -0.75 4.13 5.00 1pg3A1 VAL 547 HB 0.05 -0.05 0.10 -0.04 2.12 2.18 1pg3A1 VAL 547 HG13 0.05 0.01 -0.19 -0.04 0.97 0.81 1pg3A1 VAL 547 HG23 0.05 -0.02 -0.20 -0.04 0.95 0.74 1pg3A1 VAL 548 H 0.16 0.76 0.40 -0.55 8.24 9.01 1pg3A1 VAL 548 HA 0.06 0.10 0.79 -0.75 4.13 4.32 1pg3A1 VAL 548 HB 0.04 0.04 0.11 -0.04 2.12 2.27 1pg3A1 VAL 548 HG13 0.05 -0.04 -0.30 -0.04 0.97 0.65 1pg3A1 VAL 548 HG23 0.14 0.04 -0.22 -0.04 0.95 0.87 1pg3A1 GLY 549 H 0.04 0.14 0.18 -0.55 8.43 8.24 1pg3A1 GLY 549 HA2 0.06 0.35 1.06 -0.51 4.01 4.97 1pg3A1 GLY 549 HA3 0.04 -0.05 0.33 -0.51 4.01 3.82 1pg3A1 ILE 550 H 0.06 0.41 0.33 -0.55 8.25 8.50 1pg3A1 ILE 550 HA 0.02 0.21 0.81 -0.75 4.18 4.47 1pg3A1 ILE 550 HB 0.04 0.14 0.04 -0.04 1.89 2.07 1pg3A1 ILE 550 HG12 0.12 -0.06 -0.16 -0.04 1.49 1.36 1pg3A1 ILE 550 HG13 0.11 -0.08 -0.14 -0.04 1.21 1.05 1pg3A1 ILE 550 HG23 -0.02 0.02 -0.36 -0.04 0.93 0.53 1pg3A1 ILE 550 HD13 0.17 0.02 -0.12 -0.04 0.88 0.92 1pg3A1 PRO 551 HA 0.05 0.25 0.60 -0.51 4.44 4.83 1pg3A1 PRO 551 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 1pg3A1 PRO 551 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1pg3A1 PRO 551 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1pg3A1 PRO 551 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1pg3A1 PRO 551 HD2 0.02 0.17 0.24 -0.04 3.68 4.07 1pg3A1 PRO 551 HD3 0.02 0.15 0.22 -0.04 3.65 3.99 1pg3A1 HIS 552 H 0.09 0.58 0.10 -0.55 8.41 8.63 1pg3A1 HIS 552 HA 0.01 0.17 0.66 -0.75 4.63 4.72 1pg3A1 HIS 552 HB2 0.01 0.14 -0.38 -0.04 3.26 3.00 1pg3A1 HIS 552 HB3 0.00 -0.16 -0.34 -0.04 3.20 2.66 1pg3A1 HIS 552 HD2 0.02 0.14 -0.01 -0.04 6.97 7.07 1pg3A1 HIS 552 HE1 0.00 0.08 0.01 -0.04 7.75 7.79 1pg3A1 ALA 553 H -0.37 0.23 0.07 -0.55 8.40 7.78 1pg3A1 ALA 553 HA -0.06 0.10 0.33 -0.75 4.34 3.95 1pg3A1 ALA 553 HB3 -0.14 0.02 0.08 -0.04 1.41 1.33 1pg3A1 ILE 554 H 0.03 -0.05 -0.33 -0.55 8.25 7.36 1pg3A1 ILE 554 HA 0.01 0.27 0.96 -0.75 4.18 4.66 1pg3A1 ILE 554 HB 0.25 -0.08 0.08 -0.04 1.89 2.10 1pg3A1 ILE 554 HG12 -0.04 -0.10 -0.13 -0.04 1.49 1.18 1pg3A1 ILE 554 HG13 0.04 0.05 -0.05 -0.04 1.21 1.22 1pg3A1 ILE 554 HG23 0.03 0.00 -0.15 -0.04 0.93 0.77 1pg3A1 ILE 554 HD13 -0.05 0.05 -0.23 -0.04 0.88 0.61 1pg3A1 LYS 555 H 0.53 0.06 -0.00 -0.55 8.42 8.45 1pg3A1 LYS 555 HA 0.01 0.12 0.61 -0.75 4.32 4.30 1pg3A1 LYS 555 HB2 -0.05 -0.06 0.24 -0.04 1.87 1.96 1pg3A1 LYS 555 HB3 -0.08 0.03 0.09 -0.04 1.79 1.79 1pg3A1 LYS 555 HG2 -0.64 -0.12 -0.07 -0.04 1.46 0.59 1pg3A1 LYS 555 HG3 -0.10 0.13 -0.27 -0.04 1.46 1.18 1pg3A1 LYS 555 HD2 -0.33 -0.01 -0.00 -0.04 1.69 1.31 1pg3A1 LYS 555 HD3 -0.16 0.02 0.05 -0.04 1.68 1.55 1pg3A1 LYS 555 HE2 -0.23 -0.03 0.01 -0.04 2.99 2.70 1pg3A1 LYS 555 HE3 -0.89 -0.04 -0.01 -0.04 2.99 2.01 1pg3A1 GLY 556 H 0.10 0.30 -0.51 -0.55 8.43 7.78 1pg3A1 GLY 556 HA2 0.04 0.06 0.38 -0.51 4.01 3.97 1pg3A1 GLY 556 HA3 0.02 0.08 0.63 -0.51 4.01 4.24 1pg3A1 GLN 557 H 0.02 0.47 0.09 -0.55 8.47 8.51 1pg3A1 GLN 557 HA 0.06 0.35 0.89 -0.75 4.36 4.91 1pg3A1 GLN 557 HB2 0.01 0.19 0.04 -0.04 2.15 2.36 1pg3A1 GLN 557 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.96 1pg3A1 GLN 557 HG2 0.03 0.07 -0.14 -0.04 2.40 2.32 1pg3A1 GLN 557 HG3 0.02 -0.01 -0.20 -0.04 2.39 2.16 1pg3A1 GLN 557 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 1pg3A1 GLN 557 HE22 0.03 0.07 -0.19 -0.04 7.69 7.55 1pg3A1 ALA 558 H 0.06 0.68 0.28 -0.55 8.40 8.88 1pg3A1 ALA 558 HA -0.06 0.14 0.79 -0.75 4.34 4.46 1pg3A1 ALA 558 HB3 0.04 0.00 -0.01 -0.04 1.41 1.40 1pg3A1 ILE 559 H -0.02 0.17 0.15 -0.55 8.25 8.00 1pg3A1 ILE 559 HA 0.04 0.22 0.87 -0.75 4.18 4.55 1pg3A1 ILE 559 HB -0.02 -0.06 0.12 -0.04 1.89 1.88 1pg3A1 ILE 559 HG12 0.01 -0.02 -0.18 -0.04 1.49 1.25 1pg3A1 ILE 559 HG13 -0.01 -0.07 -0.17 -0.04 1.21 0.91 1pg3A1 ILE 559 HG23 -0.00 0.02 -0.23 -0.04 0.93 0.68 1pg3A1 ILE 559 HD13 -0.01 0.09 -0.28 -0.04 0.88 0.64 1pg3A1 TYR 560 H 0.14 0.76 0.33 -0.55 8.29 8.97 1pg3A1 TYR 560 HA -0.09 0.12 0.90 -0.75 4.56 4.73 1pg3A1 TYR 560 HB2 -0.03 -0.00 -0.14 -0.04 3.06 2.85 1pg3A1 TYR 560 HB3 -0.01 -0.02 0.02 -0.04 2.98 2.93 1pg3A1 TYR 560 HD2 -0.28 -0.03 -0.32 -0.04 7.15 6.49 1pg3A1 TYR 560 HE2 -0.78 0.03 -0.14 -0.04 6.85 5.92 1pg3A1 ALA 561 H -0.34 0.63 0.24 -0.55 8.40 8.38 1pg3A1 ALA 561 HA 0.08 0.24 1.24 -0.75 4.34 5.15 1pg3A1 ALA 561 HB3 -0.11 0.01 -0.04 -0.04 1.41 1.23 1pg3A1 TYR 562 H 0.29 0.73 0.33 -0.55 8.29 9.09 1pg3A1 TYR 562 HA -0.04 0.22 0.79 -0.75 4.56 4.78 1pg3A1 TYR 562 HB2 -0.02 -0.07 0.23 -0.04 3.06 3.16 1pg3A1 TYR 562 HB3 -0.06 -0.00 -0.02 -0.04 2.98 2.86 1pg3A1 TYR 562 HD2 -0.23 0.14 -0.02 -0.04 7.15 7.00 1pg3A1 TYR 562 HE2 -0.25 0.02 -0.13 -0.04 6.85 6.45 1pg3A1 VAL 563 H 0.01 0.72 0.28 -0.55 8.24 8.70 1pg3A1 VAL 563 HA 0.08 0.23 1.14 -0.75 4.13 4.83 1pg3A1 VAL 563 HB -0.14 -0.06 -0.07 -0.04 2.12 1.81 1pg3A1 VAL 563 HG13 0.20 -0.00 -0.24 -0.04 0.97 0.89 1pg3A1 VAL 563 HG23 -0.20 0.02 -0.32 -0.04 0.95 0.41 1pg3A1 THR 564 H 0.12 0.71 0.34 -0.55 8.28 8.90 1pg3A1 THR 564 HA 0.19 0.25 1.04 -0.75 4.39 5.11 1pg3A1 THR 564 HB 0.08 -0.14 0.22 -0.04 4.32 4.44 1pg3A1 THR 564 HG23 0.09 0.03 -0.03 -0.04 1.22 1.26 1pg3A1 LEU 565 H 0.16 0.13 0.11 -0.55 8.37 8.22 1pg3A1 LEU 565 HA 0.07 0.19 0.83 -0.75 4.35 4.68 1pg3A1 LEU 565 HB2 0.01 0.01 -0.00 -0.04 1.64 1.62 1pg3A1 LEU 565 HB3 -0.02 0.07 0.03 -0.04 1.64 1.68 1pg3A1 LEU 565 HG 0.21 -0.05 -0.13 -0.04 1.64 1.62 1pg3A1 LEU 565 HD13 -0.51 -0.02 -0.24 -0.04 0.93 0.11 1pg3A1 LEU 565 HD23 0.11 0.00 -0.20 -0.04 0.89 0.76 1pg3A1 ASN 566 H 0.03 0.60 0.22 -0.55 8.53 8.83 1pg3A1 ASN 566 HA 0.01 0.01 0.41 -0.75 4.76 4.43 1pg3A1 ASN 566 HB2 0.01 0.00 0.04 -0.04 2.88 2.90 1pg3A1 ASN 566 HB3 0.00 -0.02 0.09 -0.04 2.79 2.83 1pg3A1 ASN 566 HD21 -0.00 0.16 -0.41 -0.04 7.03 6.74 1pg3A1 ASN 566 HD22 0.00 -0.01 0.01 -0.04 7.74 7.71 1pg3A1 HIS 567 H 0.03 0.08 0.16 -0.55 8.41 8.14 1pg3A1 HIS 567 HA -0.01 0.08 0.52 -0.75 4.63 4.47 1pg3A1 HIS 567 HB2 -0.00 -0.00 0.14 -0.04 3.26 3.36 1pg3A1 HIS 567 HB3 -0.01 0.00 0.03 -0.04 3.20 3.18 1pg3A1 HIS 567 HD2 0.01 0.09 -0.05 -0.04 6.97 6.98 1pg3A1 HIS 567 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 1pg3A1 GLY 568 H 0.01 0.16 0.17 -0.55 8.43 8.22 1pg3A1 GLY 568 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1pg3A1 GLY 568 HA3 0.01 0.15 0.65 -0.51 4.01 4.31 1pg3A1 GLU 569 H 0.00 0.32 -0.25 -0.55 8.60 8.13 1pg3A1 GLU 569 HA -0.06 0.12 0.79 -0.75 4.29 4.40 1pg3A1 GLU 569 HB2 -0.04 0.09 -0.04 -0.04 2.09 2.05 1pg3A1 GLU 569 HB3 -0.09 -0.08 -0.00 -0.04 1.99 1.78 1pg3A1 GLU 569 HG2 0.00 0.09 -0.35 -0.04 2.34 2.04 1pg3A1 GLU 569 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.29 1pg3A1 GLU 570 H -0.13 0.21 0.13 -0.55 8.60 8.27 1pg3A1 GLU 570 HA -0.18 0.18 0.80 -0.75 4.29 4.34 1pg3A1 GLU 570 HB2 -0.10 0.03 -0.14 -0.04 2.09 1.84 1pg3A1 GLU 570 HB3 -0.10 -0.05 -0.02 -0.04 1.99 1.78 1pg3A1 GLU 570 HG2 -0.15 0.27 -0.23 -0.04 2.34 2.18 1pg3A1 GLU 570 HG3 -0.13 -0.02 0.05 -0.04 2.34 2.20 1pg3A1 PRO 571 HA -0.90 -0.01 0.44 -0.51 4.44 3.46 1pg3A1 PRO 571 HB2 -0.39 0.03 0.03 -0.04 2.28 1.91 1pg3A1 PRO 571 HB3 -1.38 0.03 0.08 -0.04 2.02 0.70 1pg3A1 PRO 571 HG2 -0.38 0.07 0.06 -0.04 2.03 1.74 1pg3A1 PRO 571 HG3 -1.10 0.03 0.02 -0.04 2.03 0.95 1pg3A1 PRO 571 HD2 -0.23 0.11 0.19 -0.04 3.68 3.71 1pg3A1 PRO 571 HD3 -0.28 0.18 0.17 -0.04 3.65 3.68 1pg3A1 SER 572 H -0.23 0.24 0.24 -0.55 8.46 8.17 1pg3A1 SER 572 HA -0.07 0.18 0.45 -0.75 4.49 4.30 1pg3A1 SER 572 HB2 -0.04 0.01 0.18 -0.04 3.95 4.05 1pg3A1 SER 572 HB3 -0.10 0.31 -0.11 -0.04 3.93 3.99 1pg3A1 PRO 573 HA 0.07 0.13 0.49 -0.51 4.44 4.62 1pg3A1 PRO 573 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 1pg3A1 PRO 573 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 1pg3A1 PRO 573 HG2 -0.01 0.08 0.11 -0.04 2.03 2.17 1pg3A1 PRO 573 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 1pg3A1 PRO 573 HD2 -0.01 0.11 0.24 -0.04 3.68 3.98 1pg3A1 PRO 573 HD3 -0.02 0.19 0.21 -0.04 3.65 3.99 1pg3A1 GLU 574 H 0.02 0.16 -0.13 -0.55 8.60 8.11 1pg3A1 GLU 574 HA 0.06 0.12 0.42 -0.75 4.29 4.14 1pg3A1 GLU 574 HB2 0.02 0.04 0.09 -0.04 2.09 2.20 1pg3A1 GLU 574 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1pg3A1 GLU 574 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1pg3A1 GLU 574 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 1pg3A1 LEU 575 H 0.01 0.11 -0.17 -0.55 8.37 7.77 1pg3A1 LEU 575 HA 0.02 0.08 0.45 -0.75 4.35 4.15 1pg3A1 LEU 575 HB2 -0.10 0.05 0.08 -0.04 1.64 1.62 1pg3A1 LEU 575 HB3 -0.18 -0.03 0.08 -0.04 1.64 1.47 1pg3A1 LEU 575 HG -0.08 -0.02 -0.09 -0.04 1.64 1.41 1pg3A1 LEU 575 HD13 -0.10 -0.00 -0.00 -0.04 0.93 0.79 1pg3A1 LEU 575 HD23 -0.34 0.02 -0.13 -0.04 0.89 0.40 1pg3A1 TYR 576 H 0.26 0.49 -0.21 -0.55 8.29 8.27 1pg3A1 TYR 576 HA 0.48 0.03 0.41 -0.75 4.56 4.73 1pg3A1 TYR 576 HB2 0.25 0.04 0.13 -0.04 3.06 3.45 1pg3A1 TYR 576 HB3 0.12 0.13 0.14 -0.04 2.98 3.33 1pg3A1 TYR 576 HD2 0.31 -0.01 -0.08 -0.04 7.15 7.32 1pg3A1 TYR 576 HE2 -0.10 0.11 0.04 -0.04 6.85 6.85 1pg3A1 ALA 577 H 0.21 0.42 -0.20 -0.55 8.40 8.28 1pg3A1 ALA 577 HA 0.13 0.06 0.47 -0.75 4.34 4.25 1pg3A1 ALA 577 HB3 0.11 0.03 0.11 -0.04 1.41 1.62 1pg3A1 GLU 578 H 0.10 0.41 -0.12 -0.55 8.60 8.44 1pg3A1 GLU 578 HA 0.13 0.04 0.40 -0.75 4.29 4.11 1pg3A1 GLU 578 HB2 0.09 0.07 0.10 -0.04 2.09 2.31 1pg3A1 GLU 578 HB3 0.05 0.02 0.11 -0.04 1.99 2.13 1pg3A1 GLU 578 HG2 0.27 -0.00 -0.12 -0.04 2.34 2.45 1pg3A1 GLU 578 HG3 0.18 -0.01 0.01 -0.04 2.34 2.48 1pg3A1 VAL 579 H 0.05 0.63 -0.12 -0.55 8.24 8.25 1pg3A1 VAL 579 HA 0.02 0.04 0.42 -0.75 4.13 3.86 1pg3A1 VAL 579 HB -0.00 0.10 0.12 -0.04 2.12 2.29 1pg3A1 VAL 579 HG13 -0.07 -0.00 -0.14 -0.04 0.97 0.71 1pg3A1 VAL 579 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.86 1pg3A1 ARG 580 H -0.05 0.46 -0.16 -0.55 8.46 8.16 1pg3A1 ARG 580 HA -0.04 0.04 0.40 -0.75 4.34 3.99 1pg3A1 ARG 580 HB2 -0.01 0.05 0.10 -0.04 1.90 2.01 1pg3A1 ARG 580 HB3 -0.03 -0.00 0.03 -0.04 1.80 1.75 1pg3A1 ARG 580 HG2 -0.31 -0.10 0.01 -0.04 1.67 1.23 1pg3A1 ARG 580 HG3 -0.28 0.27 0.10 -0.04 1.67 1.72 1pg3A1 ARG 580 HD2 -0.11 0.30 -0.02 -0.04 3.22 3.34 1pg3A1 ARG 580 HD3 -0.15 -0.06 -0.09 -0.04 3.22 2.88 1pg3A1 ASN 581 H 0.09 0.48 -0.28 -0.55 8.53 8.27 1pg3A1 ASN 581 HA 0.05 0.00 0.48 -0.75 4.76 4.55 1pg3A1 ASN 581 HB2 0.13 0.14 0.12 -0.04 2.88 3.23 1pg3A1 ASN 581 HB3 0.09 -0.07 0.03 -0.04 2.79 2.81 1pg3A1 ASN 581 HD21 0.06 -0.06 -0.01 -0.04 7.03 6.97 1pg3A1 ASN 581 HD22 0.08 -0.02 -0.05 -0.04 7.74 7.71 1pg3A1 TRP 582 H 0.30 0.36 -0.45 -0.55 7.97 7.63 1pg3A1 TRP 582 HA 0.07 0.02 0.50 -0.75 4.62 4.46 1pg3A1 TRP 582 HB2 0.19 0.05 0.12 -0.04 3.23 3.56 1pg3A1 TRP 582 HB3 0.07 0.18 0.21 -0.04 3.23 3.64 1pg3A1 TRP 582 HD1 0.08 -0.03 -0.21 -0.04 7.22 7.02 1pg3A1 TRP 582 HE1 0.08 0.32 -0.00 -0.04 10.20 10.56 1pg3A1 TRP 582 HE3 0.09 -0.01 -0.00 -0.04 7.59 7.63 1pg3A1 TRP 582 HZ2 -0.01 0.10 -0.21 -0.04 7.44 7.28 1pg3A1 TRP 582 HZ3 -0.04 -0.03 -0.01 -0.04 7.13 7.00 1pg3A1 TRP 582 HH2 -0.06 0.00 -0.02 -0.04 7.19 7.07 1pg3A1 VAL 583 H 0.18 0.49 -0.10 -0.55 8.24 8.26 1pg3A1 VAL 583 HA -0.00 0.04 0.36 -0.75 4.13 3.77 1pg3A1 VAL 583 HB 0.03 0.13 0.09 -0.04 2.12 2.33 1pg3A1 VAL 583 HG13 0.01 0.04 -0.20 -0.04 0.97 0.78 1pg3A1 VAL 583 HG23 0.11 0.04 0.00 -0.04 0.95 1.06 1pg3A1 ARG 584 H 0.01 0.42 -0.27 -0.55 8.46 8.07 1pg3A1 ARG 584 HA -0.03 0.03 0.05 -0.75 4.34 3.64 1pg3A1 ARG 584 HB2 -0.00 0.09 0.05 -0.04 1.90 1.99 1pg3A1 ARG 584 HB3 -0.00 0.10 0.08 -0.04 1.80 1.93 1pg3A1 ARG 584 HG2 -0.02 0.01 -0.21 -0.04 1.67 1.41 1pg3A1 ARG 584 HG3 -0.02 -0.11 -0.06 -0.04 1.67 1.44 1pg3A1 ARG 584 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 1pg3A1 ARG 584 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 1pg3A1 LYS 585 H -0.09 0.44 -0.43 -0.55 8.42 7.78 1pg3A1 LYS 585 HA -0.10 0.01 0.51 -0.75 4.32 3.99 1pg3A1 LYS 585 HB2 -0.08 -0.03 0.09 -0.04 1.87 1.80 1pg3A1 LYS 585 HB3 -0.24 0.17 0.18 -0.04 1.79 1.85 1pg3A1 LYS 585 HG2 -0.18 -0.10 0.05 -0.04 1.46 1.18 1pg3A1 LYS 585 HG3 -0.13 -0.05 0.01 -0.04 1.46 1.26 1pg3A1 LYS 585 HD2 -0.51 -0.01 -0.03 -0.04 1.69 1.10 1pg3A1 LYS 585 HD3 -0.70 0.12 -0.27 -0.04 1.68 0.78 1pg3A1 LYS 585 HE2 -0.26 -0.07 -0.06 -0.04 2.99 2.56 1pg3A1 LYS 585 HE3 -0.19 -0.03 -0.03 -0.04 2.99 2.69 1pg3A1 GLU 586 H -0.28 0.40 -0.21 -0.55 8.60 7.96 1pg3A1 GLU 586 HA -0.28 0.03 0.58 -0.75 4.29 3.86 1pg3A1 GLU 586 HB2 -0.22 -0.00 0.15 -0.04 2.09 1.98 1pg3A1 GLU 586 HB3 -0.16 -0.08 -0.01 -0.04 1.99 1.71 1pg3A1 GLU 586 HG2 -1.32 0.15 0.02 -0.04 2.34 1.16 1pg3A1 GLU 586 HG3 -0.65 0.07 -0.05 -0.04 2.34 1.67 1pg3A1 ILE 587 H -0.06 0.62 -0.00 -0.55 8.25 8.25 1pg3A1 ILE 587 HA 0.08 0.14 1.00 -0.75 4.18 4.64 1pg3A1 ILE 587 HB 0.02 0.09 0.10 -0.04 1.89 2.06 1pg3A1 ILE 587 HG12 0.06 0.02 -0.14 -0.04 1.49 1.38 1pg3A1 ILE 587 HG13 0.00 -0.05 -0.28 -0.04 1.21 0.83 1pg3A1 ILE 587 HG23 0.14 -0.03 -0.14 -0.04 0.93 0.86 1pg3A1 ILE 587 HD13 0.05 0.03 -0.14 -0.04 0.88 0.78 1pg3A1 GLY 588 H -0.02 0.33 0.21 -0.55 8.43 8.40 1pg3A1 GLY 588 HA2 -0.03 0.24 0.45 -0.51 4.01 4.16 1pg3A1 GLY 588 HA3 -0.06 0.15 0.73 -0.51 4.01 4.32 1pg3A1 PRO 589 HA -0.03 0.06 0.45 -0.51 4.44 4.41 1pg3A1 PRO 589 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 1pg3A1 PRO 589 HB3 -0.03 0.03 0.13 -0.04 2.02 2.11 1pg3A1 PRO 589 HG2 -0.05 -0.04 0.11 -0.04 2.03 2.01 1pg3A1 PRO 589 HG3 -0.06 0.05 0.09 -0.04 2.03 2.07 1pg3A1 PRO 589 HD2 -0.07 0.49 0.34 -0.04 3.68 4.39 1pg3A1 PRO 589 HD3 -0.04 0.13 0.20 -0.04 3.65 3.90 1pg3A1 LEU 590 H -0.08 0.15 -0.32 -0.55 8.37 7.57 1pg3A1 LEU 590 HA -0.07 0.09 0.36 -0.75 4.35 3.98 1pg3A1 LEU 590 HB2 -0.16 -0.00 -0.09 -0.04 1.64 1.35 1pg3A1 LEU 590 HB3 -0.23 0.03 -0.05 -0.04 1.64 1.35 1pg3A1 LEU 590 HG -0.05 -0.02 -0.02 -0.04 1.64 1.52 1pg3A1 LEU 590 HD13 -0.54 -0.01 -0.06 -0.04 0.93 0.28 1pg3A1 LEU 590 HD23 -0.16 0.02 -0.04 -0.04 0.89 0.67 1pg3A1 ALA 591 H -0.04 0.40 -0.39 -0.55 8.40 7.81 1pg3A1 ALA 591 HA -0.02 0.14 0.63 -0.75 4.34 4.34 1pg3A1 ALA 591 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 1pg3A1 THR 592 H -0.03 0.34 -0.45 -0.55 8.28 7.60 1pg3A1 THR 592 HA -0.02 0.04 0.42 -0.75 4.39 4.08 1pg3A1 THR 592 HB -0.02 0.06 0.12 -0.04 4.32 4.43 1pg3A1 THR 592 HG23 -0.02 0.05 -0.08 -0.04 1.22 1.12 1pg3A1 PRO 593 HA -0.06 -0.01 0.48 -0.51 4.44 4.35 1pg3A1 PRO 593 HB2 -0.17 -0.03 -0.05 -0.04 2.28 1.98 1pg3A1 PRO 593 HB3 -0.14 0.07 0.04 -0.04 2.02 1.95 1pg3A1 PRO 593 HG2 -0.08 -0.01 0.01 -0.04 2.03 1.90 1pg3A1 PRO 593 HG3 -0.04 0.05 0.01 -0.04 2.03 2.01 1pg3A1 PRO 593 HD2 -0.05 0.03 0.22 -0.04 3.68 3.83 1pg3A1 PRO 593 HD3 -0.02 0.26 0.31 -0.04 3.65 4.15 1pg3A1 ASP 594 H -0.06 0.38 0.38 -0.55 8.40 8.55 1pg3A1 ASP 594 HA -0.03 0.14 0.68 -0.75 4.63 4.66 1pg3A1 ASP 594 HB2 -0.02 0.01 0.07 -0.04 2.71 2.73 1pg3A1 ASP 594 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.75 1pg3A1 VAL 595 H -0.16 0.27 0.15 -0.55 8.24 7.95 1pg3A1 VAL 595 HA -0.11 0.18 0.82 -0.75 4.13 4.26 1pg3A1 VAL 595 HB -0.55 -0.09 0.07 -0.04 2.12 1.51 1pg3A1 VAL 595 HG13 -0.59 0.01 -0.19 -0.04 0.97 0.16 1pg3A1 VAL 595 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.63 1pg3A1 LEU 596 H -0.18 0.26 0.10 -0.55 8.37 8.00 1pg3A1 LEU 596 HA -0.56 0.26 0.98 -0.75 4.35 4.28 1pg3A1 LEU 596 HB2 -0.77 -0.03 0.13 -0.04 1.64 0.93 1pg3A1 LEU 596 HB3 -1.31 -0.02 -0.03 -0.04 1.64 0.23 1pg3A1 LEU 596 HG -0.58 -0.01 -0.32 -0.04 1.64 0.69 1pg3A1 LEU 596 HD13 -0.87 -0.02 -0.01 -0.04 0.93 -0.01 1pg3A1 LEU 596 HD23 -0.41 0.03 -0.05 -0.04 0.89 0.41 1pg3A1 HIS 597 H -0.47 0.86 0.27 -0.55 8.41 8.51 1pg3A1 HIS 597 HA -0.33 0.17 0.87 -0.75 4.63 4.58 1pg3A1 HIS 597 HB2 -0.46 0.04 -0.11 -0.04 3.26 2.69 1pg3A1 HIS 597 HB3 -0.48 -0.05 0.05 -0.04 3.20 2.68 1pg3A1 HIS 597 HD2 0.12 -0.07 -0.99 -0.04 6.97 5.98 1pg3A1 HIS 597 HE1 0.17 0.14 -0.08 -0.04 7.75 7.93 1pg3A1 TRP 598 H -0.19 0.19 0.10 -0.55 7.97 7.53 1pg3A1 TRP 598 HA 0.10 0.23 0.67 -0.75 4.62 4.87 1pg3A1 TRP 598 HB2 0.03 -0.01 0.13 -0.04 3.23 3.34 1pg3A1 TRP 598 HB3 0.04 0.00 0.05 -0.04 3.23 3.29 1pg3A1 TRP 598 HD1 0.01 0.04 0.07 -0.04 7.22 7.30 1pg3A1 TRP 598 HE1 0.21 -0.00 0.00 -0.04 10.20 10.37 1pg3A1 TRP 598 HE3 0.01 0.09 -0.12 -0.04 7.59 7.53 1pg3A1 TRP 598 HZ2 0.13 -0.05 -0.07 -0.04 7.44 7.42 1pg3A1 TRP 598 HZ3 -0.08 0.02 -0.17 -0.04 7.13 6.86 1pg3A1 TRP 598 HH2 -0.12 0.06 -0.16 -0.04 7.19 6.92 1pg3A1 THR 599 H 0.32 0.76 0.39 -0.55 8.28 9.21 1pg3A1 THR 599 HA 0.25 0.09 0.63 -0.75 4.39 4.60 1pg3A1 THR 599 HB 0.51 0.15 -0.36 -0.04 4.32 4.58 1pg3A1 THR 599 HG23 0.20 0.02 -0.25 -0.04 1.22 1.14 1pg3A1 ASP 600 H 0.14 0.19 0.08 -0.55 8.40 8.26 1pg3A1 ASP 600 HA 0.11 0.21 0.82 -0.75 4.63 5.02 1pg3A1 ASP 600 HB2 0.09 -0.01 0.06 -0.04 2.71 2.80 1pg3A1 ASP 600 HB3 0.09 0.02 0.18 -0.04 2.70 2.96 1pg3A1 SER 601 H 0.11 0.07 -0.33 -0.55 8.46 7.77 1pg3A1 SER 601 HA 0.05 0.25 0.78 -0.75 4.49 4.81 1pg3A1 SER 601 HB2 0.04 -0.05 0.06 -0.04 3.95 3.97 1pg3A1 SER 601 HB3 0.06 0.05 -0.14 -0.04 3.93 3.86 1pg3A1 LEU 602 H 0.03 0.18 -0.19 -0.55 8.37 7.84 1pg3A1 LEU 602 HA -0.06 0.13 0.47 -0.75 4.35 4.14 1pg3A1 LEU 602 HB2 0.00 -0.01 -0.06 -0.04 1.64 1.54 1pg3A1 LEU 602 HB3 -0.04 0.07 -0.17 -0.04 1.64 1.45 1pg3A1 LEU 602 HG 0.05 -0.03 -0.25 -0.04 1.64 1.36 1pg3A1 LEU 602 HD13 0.03 0.02 -0.28 -0.04 0.93 0.66 1pg3A1 LEU 602 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.65 1pg3A1 PRO 603 HA -0.03 0.03 0.44 -0.51 4.44 4.36 1pg3A1 PRO 603 HB2 -0.07 -0.01 0.03 -0.04 2.28 2.19 1pg3A1 PRO 603 HB3 -0.07 0.00 0.01 -0.04 2.02 1.92 1pg3A1 PRO 603 HG2 -0.14 0.02 0.11 -0.04 2.03 1.98 1pg3A1 PRO 603 HG3 -0.18 -0.01 0.02 -0.04 2.03 1.81 1pg3A1 PRO 603 HD2 -0.20 0.06 0.15 -0.04 3.68 3.64 1pg3A1 PRO 603 HD3 -0.14 0.22 0.12 -0.04 3.65 3.81 1pg3A1 LYS 604 H -0.02 0.16 0.19 -0.55 8.42 8.20 1pg3A1 LYS 604 HA -0.03 0.08 0.91 -0.75 4.32 4.53 1pg3A1 LYS 604 HB2 -0.01 -0.04 -0.10 -0.04 1.87 1.68 1pg3A1 LYS 604 HB3 -0.01 0.05 -0.10 -0.04 1.79 1.68 1pg3A1 LYS 604 HG2 -0.02 -0.02 -0.33 -0.04 1.46 1.06 1pg3A1 LYS 604 HG3 -0.02 0.16 -0.62 -0.04 1.46 0.95 1pg3A1 LYS 604 HD2 -0.00 -0.03 -0.12 -0.04 1.69 1.49 1pg3A1 LYS 604 HD3 -0.00 0.16 -0.12 -0.04 1.68 1.68 1pg3A1 LYS 604 HE2 -0.00 -0.03 -0.14 -0.04 2.99 2.78 1pg3A1 LYS 604 HE3 0.00 -0.04 -0.14 -0.04 2.99 2.77 1pg3A1 THR 605 H -0.01 0.65 0.22 -0.55 8.28 8.59 1pg3A1 THR 605 HA -0.01 0.30 0.88 -0.75 4.39 4.80 1pg3A1 THR 605 HB -0.01 -0.03 0.14 -0.04 4.32 4.38 1pg3A1 THR 605 HG23 -0.01 0.05 -0.06 -0.04 1.22 1.16 1pg3A1 ARG 606 H -0.00 0.22 0.17 -0.55 8.46 8.29 1pg3A1 ARG 606 HA -0.00 0.12 0.35 -0.75 4.34 4.06 1pg3A1 ARG 606 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.93 1pg3A1 ARG 606 HB3 -0.00 0.06 0.10 -0.04 1.80 1.92 1pg3A1 ARG 606 HG2 -0.00 0.05 0.07 -0.04 1.67 1.76 1pg3A1 ARG 606 HG3 -0.00 -0.05 0.07 -0.04 1.67 1.66 1pg3A1 ARG 606 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 1pg3A1 ARG 606 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 1pg3A1 SER 607 H -0.00 -0.05 -0.49 -0.55 8.46 7.37 1pg3A1 SER 607 HA -0.00 0.17 0.56 -0.75 4.49 4.47 1pg3A1 GLY 608 H -0.00 0.62 -0.16 -0.55 8.43 8.34 1pg3A1 GLY 608 HA2 -0.00 0.05 0.27 -0.51 4.01 3.82 1pg3A1 GLY 608 HA3 -0.00 0.21 0.80 -0.51 4.01 4.51 1pg3A1 LYS 609 H -0.01 -0.02 -0.14 -0.55 8.42 7.69 1pg3A1 LYS 609 HA -0.01 0.14 0.51 -0.75 4.32 4.21 1pg3A1 ILE 610 H -0.01 0.15 0.20 -0.55 8.25 8.04 1pg3A1 ILE 610 HA -0.03 0.19 0.85 -0.75 4.18 4.44 1pg3A1 ILE 610 HB -0.02 0.07 0.02 -0.04 1.89 1.92 1pg3A1 ILE 610 HG12 -0.06 -0.17 -0.51 -0.04 1.49 0.72 1pg3A1 ILE 610 HG13 -0.06 0.36 -0.02 -0.04 1.21 1.44 1pg3A1 ILE 610 HG23 -0.01 -0.01 0.12 -0.04 0.93 0.98 1pg3A1 ILE 610 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.66 1pg3A1 MET 611 H -0.04 0.44 0.07 -0.55 8.47 8.39 1pg3A1 MET 611 HA -0.03 0.12 0.75 -0.75 4.52 4.60 1pg3A1 ARG 612 H -0.04 0.30 0.14 -0.55 8.46 8.32 1pg3A1 ARG 612 HA -0.10 0.12 0.49 -0.75 4.34 4.10 1pg3A1 ARG 612 HB2 -0.02 0.03 0.06 -0.04 1.90 1.93 1pg3A1 ARG 612 HB3 -0.02 0.05 0.11 -0.04 1.80 1.90 1pg3A1 ARG 612 HG2 -0.04 -0.01 -0.09 -0.04 1.67 1.49 1pg3A1 ARG 612 HG3 -0.02 0.07 0.02 -0.04 1.67 1.70 1pg3A1 ARG 612 HD2 0.00 -0.02 0.07 -0.04 3.22 3.23 1pg3A1 ARG 612 HD3 0.01 0.19 0.06 -0.04 3.22 3.43 1pg3A1 ARG 613 H -0.04 0.06 -0.32 -0.55 8.46 7.61 1pg3A1 ARG 613 HA -0.02 0.17 0.45 -0.75 4.34 4.18 1pg3A1 ILE 614 H -0.05 0.15 -0.07 -0.55 8.25 7.73 1pg3A1 ILE 614 HA -0.04 0.09 0.47 -0.75 4.18 3.94 1pg3A1 ILE 614 HB -0.04 0.00 0.22 -0.04 1.89 2.03 1pg3A1 ILE 614 HG12 -0.04 0.00 -0.59 -0.04 1.49 0.82 1pg3A1 ILE 614 HG13 -0.05 0.01 -0.09 -0.04 1.21 1.03 1pg3A1 ILE 614 HG23 -0.09 0.03 0.02 -0.04 0.93 0.86 1pg3A1 ILE 614 HD13 -0.02 0.01 0.21 -0.04 0.88 1.03 1pg3A1 LEU 615 H -0.12 0.13 -0.40 -0.55 8.37 7.43 1pg3A1 LEU 615 HA -0.24 0.06 0.36 -0.75 4.35 3.78 1pg3A1 LEU 615 HB2 -0.19 0.05 0.04 -0.04 1.64 1.50 1pg3A1 LEU 615 HB3 -0.45 0.05 -0.09 -0.04 1.64 1.10 1pg3A1 LEU 615 HG -0.29 0.03 0.03 -0.04 1.64 1.37 1pg3A1 LEU 615 HD13 -0.32 -0.01 -0.11 -0.04 0.93 0.46 1pg3A1 LEU 615 HD23 -1.11 0.00 -0.04 -0.04 0.89 -0.30 1pg3A1 ARG 616 H -0.06 0.41 -0.25 -0.55 8.46 8.01 1pg3A1 ARG 616 HA -0.02 0.06 0.38 -0.75 4.34 4.00 1pg3A1 ARG 616 HB2 -0.02 0.13 0.21 -0.04 1.90 2.18 1pg3A1 ARG 616 HB3 -0.02 0.06 0.11 -0.04 1.80 1.91 1pg3A1 ARG 616 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.64 1pg3A1 ARG 616 HG3 0.00 0.04 0.14 -0.04 1.67 1.81 1pg3A1 ARG 616 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 1pg3A1 ARG 616 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1pg3A1 LYS 617 H -0.04 0.26 -0.35 -0.55 8.42 7.74 1pg3A1 LYS 617 HA -0.02 0.06 0.43 -0.75 4.32 4.04 1pg3A1 ILE 618 H -0.03 0.47 -0.01 -0.55 8.25 8.13 1pg3A1 ILE 618 HA -0.00 -0.05 0.30 -0.75 4.18 3.67 1pg3A1 ILE 618 HB 0.03 0.04 0.08 -0.04 1.89 1.99 1pg3A1 ILE 618 HG12 0.01 -0.04 0.01 -0.04 1.49 1.42 1pg3A1 ILE 618 HG13 -0.02 0.17 0.14 -0.04 1.21 1.46 1pg3A1 ILE 618 HG23 0.08 0.01 -0.22 -0.04 0.93 0.76 1pg3A1 ILE 618 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 1pg3A1 ALA 619 H -0.10 0.49 -0.19 -0.55 8.40 8.06 1pg3A1 ALA 619 HA -0.54 0.03 0.24 -0.75 4.34 3.32 1pg3A1 ALA 619 HB3 -0.63 -0.00 -0.04 -0.04 1.41 0.70 1pg3A1 ALA 620 H -0.08 0.30 -0.45 -0.55 8.40 7.62 1pg3A1 ALA 620 HA -0.02 0.01 0.53 -0.75 4.34 4.11 1pg3A1 ALA 620 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.51 1pg3A1 GLY 621 H -0.02 0.28 -0.03 -0.55 8.43 8.11 1pg3A1 GLY 621 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 1pg3A1 GLY 621 HA3 0.00 0.13 0.84 -0.51 4.01 4.48 1pg3A1 ASP 622 H -0.01 0.28 0.04 -0.55 8.40 8.16 1pg3A1 ASP 622 HA -0.00 0.10 0.23 -0.75 4.63 4.21 1pg3A1 ASP 622 HB2 -0.01 -0.04 -0.12 -0.04 2.71 2.51 1pg3A1 ASP 622 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.64 1pg3A1 LEU 632 HA -0.01 -0.06 0.14 -0.75 4.35 3.67 1pg3A1 ALA 633 H -0.01 0.48 0.17 -0.55 8.40 8.49 1pg3A1 ALA 633 HA -0.00 0.01 0.32 -0.75 4.34 3.92 1pg3A1 ALA 633 HB3 -0.00 -0.03 -0.20 -0.04 1.41 1.14 1pg3A1 ASP 634 H -0.00 0.00 -1.09 -0.55 8.40 6.76 1pg3A1 ASP 634 HA 0.00 0.12 0.42 -0.75 4.63 4.42 1pg3A1 ASP 634 HB2 0.01 0.28 0.02 -0.04 2.71 2.97 1pg3A1 ASP 634 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.62 1pg3A1 PRO 635 HA -0.00 0.06 0.41 -0.51 4.44 4.39 1pg3A1 GLY 636 H 0.01 0.09 -0.67 -0.55 8.43 7.32 1pg3A1 GLY 636 HA2 0.01 0.07 0.39 -0.51 4.01 3.97 1pg3A1 GLY 636 HA3 0.01 0.08 0.23 -0.51 4.01 3.83 1pg3A1 VAL 637 H 0.01 0.48 -0.19 -0.55 8.24 7.99 1pg3A1 VAL 637 HA 0.03 0.02 0.29 -0.75 4.13 3.71 1pg3A1 VAL 637 HB 0.01 0.22 -0.11 -0.04 2.12 2.20 1pg3A1 VAL 637 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 1pg3A1 VAL 637 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.82 1pg3A1 VAL 638 H 0.01 0.28 -0.39 -0.55 8.24 7.59 1pg3A1 VAL 638 HA 0.00 0.05 0.27 -0.75 4.13 3.70 1pg3A1 VAL 638 HB 0.01 0.06 0.13 -0.04 2.12 2.28 1pg3A1 VAL 638 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1pg3A1 VAL 638 HG23 -0.01 -0.00 0.00 -0.04 0.95 0.90 1pg3A1 GLU 639 H 0.02 0.26 -0.08 -0.55 8.60 8.25 1pg3A1 GLU 639 HA 0.03 0.06 0.41 -0.75 4.29 4.04 1pg3A1 GLU 639 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 1pg3A1 GLU 639 HB3 0.02 0.08 0.12 -0.04 1.99 2.17 1pg3A1 GLU 639 HG2 0.02 -0.00 -0.00 -0.04 2.34 2.31 1pg3A1 GLU 639 HG3 0.03 0.00 -0.15 -0.04 2.34 2.18 1pg3A1 LYS 640 H 0.04 0.34 -0.18 -0.55 8.42 8.06 1pg3A1 LYS 640 HA 0.06 0.03 0.43 -0.75 4.32 4.08 1pg3A1 LEU 641 H 0.07 0.76 -0.06 -0.55 8.37 8.60 1pg3A1 LEU 641 HA 0.24 -0.02 0.37 -0.75 4.35 4.20 1pg3A1 LEU 641 HB2 0.05 0.08 0.13 -0.04 1.64 1.86 1pg3A1 LEU 641 HB3 0.11 -0.05 -0.05 -0.04 1.64 1.60 1pg3A1 LEU 641 HG 0.05 0.19 0.09 -0.04 1.64 1.93 1pg3A1 LEU 641 HD13 -0.08 -0.03 -0.13 -0.04 0.93 0.66 1pg3A1 LEU 641 HD23 0.09 0.00 -0.07 -0.04 0.89 0.87 1pg3A1 LEU 642 H 0.07 0.62 -0.16 -0.55 8.37 8.35 1pg3A1 LEU 642 HA 0.08 0.02 0.36 -0.75 4.35 4.05 1pg3A1 LEU 642 HB2 0.05 0.13 0.17 -0.04 1.64 1.95 1pg3A1 LEU 642 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 1pg3A1 LEU 642 HG 0.04 0.05 0.05 -0.04 1.64 1.74 1pg3A1 LEU 642 HD13 0.02 -0.05 -0.14 -0.04 0.93 0.72 1pg3A1 LEU 642 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1pg3A1 GLU 643 H 0.07 0.39 -0.27 -0.55 8.60 8.25 1pg3A1 GLU 643 HA 0.05 0.08 0.59 -0.75 4.29 4.25 1pg3A1 GLU 643 HB2 0.05 0.09 0.17 -0.04 2.09 2.36 1pg3A1 GLU 643 HB3 0.04 -0.05 0.01 -0.04 1.99 1.95 1pg3A1 GLU 643 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.31 1pg3A1 GLU 643 HG3 0.04 0.15 0.05 -0.04 2.34 2.54 1pg3A1 GLU 644 H 0.10 0.57 0.04 -0.55 8.60 8.76 1pg3A1 GLU 644 HA 0.00 -0.03 0.36 -0.75 4.29 3.87 1pg3A1 GLU 644 HB2 0.19 0.07 0.07 -0.04 2.09 2.38 1pg3A1 GLU 644 HB3 -0.14 0.00 0.07 -0.04 1.99 1.88 1pg3A1 GLU 644 HG2 0.08 -0.08 0.06 -0.04 2.34 2.36 1pg3A1 GLU 644 HG3 0.13 0.49 0.12 -0.04 2.34 3.04 1pg3A1 LYS 645 H 0.16 0.40 -0.47 -0.55 8.42 7.96 1pg3A1 LYS 645 HA 0.11 0.02 0.39 -0.75 4.32 4.08 1pg3A1 LYS 645 HB2 0.28 0.06 0.01 -0.04 1.87 2.18 1pg3A1 LYS 645 HB3 0.12 0.12 -0.01 -0.04 1.79 1.98 1pg3A1 LYS 645 HG2 0.27 -0.08 -0.08 -0.04 1.46 1.54 1pg3A1 LYS 645 HG3 0.10 -0.07 -0.27 -0.04 1.46 1.18 1pg3A1 LYS 645 HD2 0.07 -0.00 -0.21 -0.04 1.69 1.51 1pg3A1 LYS 645 HD3 0.10 0.03 -0.15 -0.04 1.68 1.63 1pg3A1 LYS 645 HE2 0.16 -0.08 -0.05 -0.04 2.99 2.97 1pg3A1 LYS 645 HE3 0.01 0.18 -0.11 -0.04 2.99 3.03 1pg3A1 GLN 646 H 0.06 0.24 -0.21 -0.55 8.47 8.01 1pg3A1 GLN 646 HA 0.04 0.01 0.38 -0.75 4.36 4.03 1pg3A1 GLN 646 HB2 0.04 0.08 0.19 -0.04 2.15 2.42 1pg3A1 GLN 646 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1pg3A1 GLN 646 HG2 0.02 0.00 0.12 -0.04 2.40 2.50 1pg3A1 GLN 646 HG3 0.02 -0.08 0.04 -0.04 2.39 2.33 1pg3A1 GLN 646 HE21 0.01 -0.06 -0.00 -0.04 6.97 6.87 1pg3A1 GLN 646 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 1pg3A1 ALA 647 H 0.01 0.23 -0.78 -0.55 8.40 7.32 1pg3A1 ALA 647 HA 0.01 0.10 0.52 -0.75 4.34 4.21 1pg3A1 ALA 647 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42