============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 96 rings ring int. center anis. iso. PHE 8 1.000 55.136 16.963 96.911 -99.200 -91.000 HIS 57 0.900 76.129 22.950 92.257 -99.200 -91.000 PHE 58 1.000 68.186 24.932 96.038 -99.200 -91.000 HIS 60 0.900 71.306 27.575 101.820 -99.200 -91.000 HIS 69 0.900 56.200 30.323 101.664 -99.200 -91.000 PHE 72 1.000 53.555 26.628 103.445 -99.200 -91.000 HIS 75 0.900 47.378 25.485 104.652 -99.200 -91.000 TYR 77 0.840 42.787 33.749 110.986 -99.200 -91.000 PHE 79 1.000 49.338 24.811 112.768 -99.200 -91.000 TYR 100 0.840 41.123 4.713 120.502 -99.200 -91.000 TYR 104 0.840 45.307 2.894 116.730 -99.200 -91.000 TRP 111 1.040 33.247 12.245 104.752 -99.200 -91.000 TRP6 111 1.020 32.331 10.714 103.202 -99.200 -91.000 TYR 121 0.840 32.733 22.904 111.916 -99.200 -91.000 HIS 134 0.900 39.473 35.989 129.222 -99.200 -91.000 PHE 140 1.000 46.921 44.400 107.661 -99.200 -91.000 TYR 165 0.840 47.762 21.566 108.992 -99.200 -91.000 TRP 174 1.040 60.485 23.608 110.825 -99.200 -91.000 TRP6 174 1.020 60.355 21.275 110.472 -99.200 -91.000 HIS 199 0.900 65.569 44.300 89.787 -99.200 -91.000 TRP 228 1.040 58.039 43.267 110.776 -99.200 -91.000 TRP6 228 1.020 56.087 44.231 111.704 -99.200 -91.000 TYR 233 0.840 56.114 45.150 98.149 -99.200 -91.000 HIS 234 0.900 61.230 44.327 98.101 -99.200 -91.000 TYR 238 0.840 62.422 34.333 95.656 -99.200 -91.000 PHE 239 1.000 58.814 32.684 99.178 -99.200 -91.000 HIS 251 0.900 61.296 45.989 90.978 -99.200 -91.000 PHE 271 1.000 52.520 22.132 87.773 -99.200 -91.000 PHE 282 1.000 65.390 12.190 65.961 -99.200 -91.000 TRP 318 1.040 68.210 -9.833 60.473 -99.200 -91.000 TRP6 318 1.020 68.314 -11.376 62.260 -99.200 -91.000 PHE 326 1.000 69.489 2.624 53.141 -99.200 -91.000 TRP 334 1.040 65.118 9.230 49.970 -99.200 -91.000 TRP6 334 1.020 64.343 7.363 48.747 -99.200 -91.000 TYR 339 0.840 74.328 13.055 63.031 -99.200 -91.000 TYR 352 0.840 81.433 17.712 60.327 -99.200 -91.000 TYR 367 0.840 80.332 0.075 64.623 -99.200 -91.000 HIS 372 0.900 69.358 10.370 54.402 -99.200 -91.000 PHE 381 1.000 50.192 13.053 58.001 -99.200 -91.000 HIS 388 0.900 36.903 9.919 68.216 -99.200 -91.000 HIS 395 0.900 48.937 8.035 57.383 -99.200 -91.000 PHE 405 1.000 54.577 16.257 56.201 -99.200 -91.000 TYR 415 0.840 44.843 11.951 60.155 -99.200 -91.000 PHE 419 1.000 43.645 17.415 51.136 -99.200 -91.000 HIS 427 0.900 54.849 14.551 66.661 -99.200 -91.000 HIS 445 0.900 45.442 -2.161 57.806 -99.200 -91.000 TYR 453 0.840 29.964 7.185 64.417 -99.200 -91.000 TYR 464 0.840 37.529 8.810 46.100 -99.200 -91.000 TYR 469 0.840 23.514 8.496 40.086 -99.200 -91.000 TYR 507 0.840 28.023 -1.498 24.280 -99.200 -91.000 TYR 508 0.840 32.844 -7.011 29.543 -99.200 -91.000 PHE 517 1.000 37.293 -3.917 42.222 -99.200 -91.000 PHE 522 1.000 28.521 -7.215 51.309 -99.200 -91.000 PHE 524 1.000 23.250 -3.114 52.024 -99.200 -91.000 HIS 525 0.900 18.241 -8.121 49.610 -99.200 -91.000 HIS 544 0.900 11.861 6.122 39.810 -99.200 -91.000 TYR 547 0.840 15.557 -2.594 48.275 -99.200 -91.000 PHE 560 1.000 28.198 -0.047 45.430 -99.200 -91.000 HIS 575 0.900 29.347 -0.545 60.181 -99.200 -91.000 TRP 576 1.040 26.391 -4.126 56.934 -99.200 -91.000 TRP6 576 1.020 26.279 -4.541 59.264 -99.200 -91.000 TYR 581 0.840 33.225 -10.670 53.655 -99.200 -91.000 TYR 585 0.840 37.310 -7.233 50.843 -99.200 -91.000 TRP 588 1.040 42.958 -5.553 46.685 -99.200 -91.000 TRP6 588 1.020 40.788 -6.127 45.937 -99.200 -91.000 PHE 594 1.000 36.149 3.340 47.979 -99.200 -91.000 PHE 597 1.000 33.413 3.198 43.171 -99.200 -91.000 PHE 600 1.000 31.880 5.343 34.042 -99.200 -91.000 PHE 606 1.000 29.149 15.284 38.495 -99.200 -91.000 TYR 624 0.840 8.692 36.159 40.202 -99.200 -91.000 TYR 641 0.840 0.928 42.534 67.763 -99.200 -91.000 TYR 661 0.840 0.700 32.655 65.492 -99.200 -91.000 TYR 680 0.840 6.216 22.514 36.862 -99.200 -91.000 PHE 684 1.000 17.937 11.091 36.271 -99.200 -91.000 PHE 686 1.000 26.865 17.602 34.307 -99.200 -91.000 TYR 688 0.840 17.176 17.875 42.106 -99.200 -91.000 TYR 723 0.840 18.321 53.825 60.025 -99.200 -91.000 HIS 730 0.900 17.522 51.847 51.847 -99.200 -91.000 PHE 731 1.000 12.951 47.655 53.780 -99.200 -91.000 TYR 734 0.840 6.316 52.615 64.676 -99.200 -91.000 PHE 743 1.000 10.878 34.969 52.475 -99.200 -91.000 TYR 745 0.840 9.431 37.981 49.120 -99.200 -91.000 PHE 748 1.000 22.807 32.496 47.360 -99.200 -91.000 PHE 758 1.000 23.282 46.543 55.882 -99.200 -91.000 PHE 759 1.000 16.964 43.370 55.108 -99.200 -91.000 HIS 760 0.900 23.476 35.805 52.045 -99.200 -91.000 TYR 780 0.840 37.182 26.105 80.615 -99.200 -91.000 TYR 796 0.840 44.053 -9.253 82.230 -99.200 -91.000 TYR 804 0.840 44.233 6.785 91.940 -99.200 -91.000 TYR 812 0.840 32.740 -0.078 78.290 -99.200 -91.000 PHE 818 1.000 36.130 0.382 72.499 -99.200 -91.000 TYR 821 0.840 36.995 -3.880 69.642 -99.200 -91.000 HIS 824 0.900 24.480 2.693 65.204 -99.200 -91.000 PHE 834 1.000 18.190 -8.845 55.023 -99.200 -91.000 TRP 840 1.040 20.077 -19.382 48.452 -99.200 -91.000 TRP6 840 1.020 21.948 -18.692 49.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2waqA1 LYS 4 HA -0.00 -0.08 0.17 -0.75 4.32 3.66 2waqA1 LYS 4 HB2 -0.00 -0.01 0.00 -0.04 1.87 1.82 2waqA1 LYS 4 HB3 -0.00 0.05 0.02 -0.04 1.79 1.82 2waqA1 LYS 4 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.45 2waqA1 LYS 4 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 2waqA1 LYS 4 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2waqA1 LYS 4 HD3 -0.00 0.03 0.04 -0.04 1.68 1.70 2waqA1 LYS 4 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 2waqA1 LYS 4 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 2waqA1 ASN 5 H -0.00 0.08 0.10 -0.55 8.53 8.16 2waqA1 ASN 5 HA -0.00 0.24 0.93 -0.75 4.76 5.17 2waqA1 ASN 5 HB2 -0.00 -0.06 -0.00 -0.04 2.88 2.78 2waqA1 ASN 5 HB3 -0.00 0.08 -0.02 -0.04 2.79 2.81 2waqA1 ASN 5 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.94 2waqA1 ASN 5 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.67 2waqA1 ILE 6 H -0.00 0.18 0.13 -0.55 8.25 8.01 2waqA1 ILE 6 HA -0.01 0.09 0.83 -0.75 4.18 4.34 2waqA1 ILE 6 HB -0.00 0.01 0.12 -0.04 1.89 1.98 2waqA1 ILE 6 HG12 -0.01 0.02 -0.00 -0.04 1.49 1.46 2waqA1 ILE 6 HG13 -0.01 -0.02 -0.12 -0.04 1.21 1.02 2waqA1 ILE 6 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 2waqA1 ILE 6 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.83 2waqA1 LYS 7 H -0.01 0.13 0.16 -0.55 8.42 8.15 2waqA1 LYS 7 HA 0.00 0.13 0.60 -0.75 4.32 4.29 2waqA1 LYS 7 HB2 -0.00 0.02 0.08 -0.04 1.87 1.92 2waqA1 LYS 7 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.81 2waqA1 LYS 7 HG2 0.01 0.02 -0.05 -0.04 1.46 1.40 2waqA1 LYS 7 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 2waqA1 LYS 7 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.58 2waqA1 LYS 7 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 2waqA1 LYS 7 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 2waqA1 LYS 7 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2waqA1 GLY 8 H -0.01 0.16 0.14 -0.55 8.43 8.18 2waqA1 GLY 8 HA2 0.02 0.17 0.43 -0.51 4.01 4.12 2waqA1 GLY 8 HA3 0.01 0.02 0.27 -0.51 4.01 3.81 2waqA1 ILE 9 H 0.02 0.26 0.09 -0.55 8.25 8.06 2waqA1 ILE 9 HA -0.12 0.14 0.84 -0.75 4.18 4.29 2waqA1 ILE 9 HB -0.07 -0.02 0.05 -0.04 1.89 1.81 2waqA1 ILE 9 HG12 -0.09 0.05 -0.05 -0.04 1.49 1.35 2waqA1 ILE 9 HG13 -0.03 -0.10 -0.67 -0.04 1.21 0.37 2waqA1 ILE 9 HG23 -0.67 0.01 -0.17 -0.04 0.93 0.06 2waqA1 ILE 9 HD13 0.03 0.01 -0.08 -0.04 0.88 0.79 2waqA1 LYS 10 H -0.13 0.15 0.08 -0.55 8.42 7.97 2waqA1 LYS 10 HA -0.00 0.09 0.74 -0.75 4.32 4.39 2waqA1 LYS 10 HB2 -0.07 0.00 0.10 -0.04 1.87 1.86 2waqA1 LYS 10 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.77 2waqA1 LYS 10 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 2waqA1 LYS 10 HG3 -0.03 -0.05 -0.03 -0.04 1.46 1.31 2waqA1 LYS 10 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 2waqA1 LYS 10 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 2waqA1 LYS 10 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 2waqA1 LYS 10 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2waqA1 PHE 11 H 0.17 0.15 0.17 -0.55 8.34 8.28 2waqA1 PHE 11 HA 0.03 0.22 0.91 -0.75 4.62 5.01 2waqA1 PHE 11 HB2 0.03 -0.01 0.06 -0.04 3.15 3.18 2waqA1 PHE 11 HB3 0.04 0.01 0.00 -0.04 3.06 3.07 2waqA1 PHE 11 HD2 0.03 0.01 -0.02 -0.04 7.28 7.26 2waqA1 PHE 11 HE2 0.04 0.00 -0.04 -0.04 7.38 7.34 2waqA1 PHE 11 HZ 0.05 0.00 -0.05 -0.04 7.32 7.28 2waqA1 GLY 12 H 0.22 0.31 0.16 -0.55 8.43 8.57 2waqA1 GLY 12 HA2 0.12 -0.01 0.23 -0.51 4.01 3.84 2waqA1 GLY 12 HA3 0.11 0.17 0.18 -0.51 4.01 3.97 2waqA1 ILE 13 H 0.12 0.09 0.19 -0.55 8.25 8.11 2waqA1 ILE 13 HA 0.06 0.12 0.78 -0.75 4.18 4.38 2waqA1 ILE 13 HB 0.18 -0.15 0.13 -0.04 1.89 2.00 2waqA1 ILE 13 HG12 -0.57 0.06 -0.08 -0.04 1.49 0.86 2waqA1 ILE 13 HG13 -0.10 -0.10 -0.06 -0.04 1.21 0.91 2waqA1 ILE 13 HG23 -0.07 0.02 -0.29 -0.04 0.93 0.55 2waqA1 ILE 13 HD13 -0.40 -0.03 -0.09 -0.04 0.88 0.32 2waqA1 LEU 14 H 0.02 0.15 0.13 -0.55 8.37 8.12 2waqA1 LEU 14 HA -0.14 0.03 0.41 -0.75 4.35 3.89 2waqA1 LEU 14 HB2 -0.04 0.00 0.13 -0.04 1.64 1.70 2waqA1 LEU 14 HB3 -0.06 0.02 0.15 -0.04 1.64 1.71 2waqA1 LEU 14 HG -0.17 0.02 -0.12 -0.04 1.64 1.34 2waqA1 LEU 14 HD13 -0.13 -0.00 -0.04 -0.04 0.93 0.72 2waqA1 LEU 14 HD23 -0.13 0.01 -0.02 -0.04 0.89 0.71 2waqA1 SER 15 H -0.57 0.15 0.25 -0.55 8.46 7.75 2waqA1 SER 15 HA -1.11 0.15 0.42 -0.75 4.49 3.20 2waqA1 SER 15 HB2 -1.63 -0.04 0.10 -0.04 3.95 2.34 2waqA1 SER 15 HB3 -3.02 0.16 0.13 -0.04 3.93 1.16 2waqA1 PRO 16 HA -0.17 0.15 0.44 -0.51 4.44 4.36 2waqA1 PRO 16 HB2 -0.10 0.02 -0.01 -0.04 2.28 2.15 2waqA1 PRO 16 HB3 -0.07 -0.02 0.14 -0.04 2.02 2.04 2waqA1 PRO 16 HG2 0.01 0.08 0.09 -0.04 2.03 2.18 2waqA1 PRO 16 HG3 -0.03 0.01 0.20 -0.04 2.03 2.17 2waqA1 PRO 16 HD2 -0.57 0.05 0.19 -0.04 3.68 3.31 2waqA1 PRO 16 HD3 -0.33 0.25 0.25 -0.04 3.65 3.79 2waqA1 ASP 17 H -0.37 0.03 -0.50 -0.55 8.40 7.03 2waqA1 ASP 17 HA -0.14 0.11 0.43 -0.75 4.63 4.28 2waqA1 ASP 17 HB2 -0.24 -0.04 0.06 -0.04 2.71 2.44 2waqA1 ASP 17 HB3 -0.12 0.04 -0.02 -0.04 2.70 2.56 2waqA1 GLU 18 H -0.29 0.11 -0.04 -0.55 8.60 7.83 2waqA1 GLU 18 HA -0.14 0.03 0.35 -0.75 4.29 3.78 2waqA1 GLU 18 HB2 -0.24 0.05 0.07 -0.04 2.09 1.93 2waqA1 GLU 18 HB3 -0.15 0.06 -0.01 -0.04 1.99 1.84 2waqA1 GLU 18 HG2 -0.13 0.02 0.03 -0.04 2.34 2.22 2waqA1 GLU 18 HG3 -0.20 -0.10 0.04 -0.04 2.34 2.04 2waqA1 ILE 19 H -0.23 0.24 -0.43 -0.55 8.25 7.29 2waqA1 ILE 19 HA -0.22 0.05 0.36 -0.75 4.18 3.61 2waqA1 ILE 19 HB -0.24 0.05 0.00 -0.04 1.89 1.66 2waqA1 ILE 19 HG12 -0.14 -0.03 -0.07 -0.04 1.49 1.21 2waqA1 ILE 19 HG13 -0.20 0.02 -0.15 -0.04 1.21 0.84 2waqA1 ILE 19 HG23 -0.38 0.01 -0.26 -0.04 0.93 0.25 2waqA1 ILE 19 HD13 -0.09 -0.00 -0.11 -0.04 0.88 0.64 2waqA1 ARG 20 H -0.22 0.29 -0.21 -0.55 8.46 7.77 2waqA1 ARG 20 HA -0.25 0.07 0.25 -0.75 4.34 3.65 2waqA1 ARG 20 HB2 -0.11 0.09 0.13 -0.04 1.90 1.97 2waqA1 ARG 20 HB3 -0.06 -0.09 -0.04 -0.04 1.80 1.57 2waqA1 ARG 20 HG2 -0.08 -0.04 -0.04 -0.04 1.67 1.47 2waqA1 ARG 20 HG3 -0.15 0.07 0.05 -0.04 1.67 1.60 2waqA1 ARG 20 HD2 -0.08 -0.01 -0.02 -0.04 3.22 3.08 2waqA1 ARG 20 HD3 -0.05 -0.06 -0.04 -0.04 3.22 3.04 2waqA1 LYS 21 H -0.10 0.25 -0.32 -0.55 8.42 7.70 2waqA1 LYS 21 HA -0.02 -0.12 0.26 -0.75 4.32 3.68 2waqA1 LYS 21 HB2 -0.07 0.15 0.14 -0.04 1.87 2.05 2waqA1 LYS 21 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.70 2waqA1 LYS 21 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.31 2waqA1 LYS 21 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.35 2waqA1 LYS 21 HD2 -0.08 0.24 -0.08 -0.04 1.69 1.73 2waqA1 LYS 21 HD3 -0.08 -0.08 -0.16 -0.04 1.68 1.32 2waqA1 LYS 21 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 2waqA1 LYS 21 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.84 2waqA1 MET 22 H 0.01 0.06 0.15 -0.55 8.47 8.14 2waqA1 MET 22 HA 0.03 -0.06 0.40 -0.75 4.52 4.13 2waqA1 MET 22 HB2 0.02 0.12 -0.32 -0.04 2.15 1.93 2waqA1 MET 22 HB3 0.03 -0.01 -0.03 -0.04 2.03 1.98 2waqA1 MET 22 HG2 0.00 -0.07 -0.05 -0.04 2.63 2.47 2waqA1 MET 22 HG3 0.01 -0.02 -0.05 -0.04 2.56 2.46 2waqA1 MET 22 HE3 0.00 -0.02 0.00 -0.04 2.10 2.05 2waqA1 SER 23 H 0.10 0.80 -0.04 -0.55 8.46 8.78 2waqA1 SER 23 HA 0.09 -0.12 0.48 -0.75 4.49 4.20 2waqA1 SER 23 HB2 0.57 0.16 0.02 -0.04 3.95 4.66 2waqA1 SER 23 HB3 0.17 -0.01 0.15 -0.04 3.93 4.20 2waqA1 VAL 24 H 0.02 -0.00 0.18 -0.55 8.24 7.88 2waqA1 VAL 24 HA 0.02 0.03 0.27 -0.75 4.13 3.70 2waqA1 VAL 24 HB -0.03 -0.07 -0.05 -0.04 2.12 1.93 2waqA1 VAL 24 HG13 -0.01 -0.01 0.06 -0.04 0.97 0.96 2waqA1 VAL 24 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.84 2waqA1 THR 25 H 0.01 0.13 0.12 -0.55 8.28 7.99 2waqA1 THR 25 HA -0.00 -0.08 1.06 -0.75 4.39 4.62 2waqA1 THR 25 HB 0.06 -0.08 0.08 -0.04 4.32 4.34 2waqA1 THR 25 HG23 0.08 0.03 -0.14 -0.04 1.22 1.15 2waqA1 ALA 26 H -0.01 -0.07 0.28 -0.55 8.40 8.06 2waqA1 ALA 26 HA -0.01 -0.02 0.45 -0.75 4.34 4.00 2waqA1 ALA 26 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 2waqA1 ILE 27 H -0.01 0.06 0.28 -0.55 8.25 8.03 2waqA1 ILE 27 HA -0.00 0.20 0.96 -0.75 4.18 4.59 2waqA1 ILE 27 HB -0.01 -0.10 0.15 -0.04 1.89 1.89 2waqA1 ILE 27 HG12 0.01 0.01 -0.05 -0.04 1.49 1.42 2waqA1 ILE 27 HG13 0.00 0.11 -0.56 -0.04 1.21 0.73 2waqA1 ILE 27 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2waqA1 ILE 27 HD13 0.00 -0.03 0.01 -0.04 0.88 0.82 2waqA1 ILE 28 H -0.02 0.05 0.27 -0.55 8.25 8.01 2waqA1 ILE 28 HA -0.02 0.12 0.49 -0.75 4.18 4.02 2waqA1 ILE 28 HB -0.02 0.06 -0.01 -0.04 1.89 1.88 2waqA1 ILE 28 HG12 -0.01 0.03 0.06 -0.04 1.49 1.53 2waqA1 ILE 28 HG13 -0.01 -0.02 0.24 -0.04 1.21 1.37 2waqA1 ILE 28 HG23 -0.02 -0.07 0.12 -0.04 0.93 0.93 2waqA1 ILE 28 HD13 -0.01 -0.03 0.09 -0.04 0.88 0.89 2waqA1 THR 29 H -0.03 0.05 0.15 -0.55 8.28 7.90 2waqA1 THR 29 HA -0.05 0.24 0.92 -0.75 4.39 4.75 2waqA1 THR 29 HB -0.04 -0.01 0.08 -0.04 4.32 4.31 2waqA1 THR 29 HG23 -0.07 -0.02 -0.11 -0.04 1.22 0.98 2waqA1 PRO 30 HA -0.04 0.18 0.46 -0.51 4.44 4.53 2waqA1 PRO 30 HB2 -0.02 0.06 0.05 -0.04 2.28 2.33 2waqA1 PRO 30 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 2waqA1 PRO 30 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 2waqA1 PRO 30 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2waqA1 PRO 30 HD2 -0.02 -0.07 0.22 -0.04 3.68 3.76 2waqA1 PRO 30 HD3 -0.03 0.12 0.17 -0.04 3.65 3.87 2waqA1 GLY 42 HA2 -0.01 0.05 0.27 -0.51 4.01 3.80 2waqA1 GLY 42 HA3 -0.01 -0.06 0.14 -0.51 4.01 3.57 2waqA1 SER 43 H -0.02 -0.02 0.12 -0.55 8.46 8.00 2waqA1 SER 43 HA -0.02 0.23 0.97 -0.75 4.49 4.92 2waqA1 SER 43 HB2 -0.01 0.03 0.03 -0.04 3.95 3.95 2waqA1 SER 43 HB3 -0.01 0.02 -0.04 -0.04 3.93 3.85 2waqA1 VAL 44 H -0.02 0.03 0.09 -0.55 8.24 7.79 2waqA1 VAL 44 HA -0.02 0.29 0.77 -0.75 4.13 4.42 2waqA1 VAL 44 HB -0.01 -0.15 0.31 -0.04 2.12 2.22 2waqA1 VAL 44 HG13 -0.01 0.02 0.06 -0.04 0.97 0.99 2waqA1 VAL 44 HG23 -0.01 0.01 0.00 -0.04 0.95 0.91 2waqA1 MET 45 H -0.02 0.23 -0.25 -0.55 8.47 7.88 2waqA1 MET 45 HA -0.03 0.04 0.26 -0.75 4.52 4.04 2waqA1 MET 45 HB2 -0.03 -0.05 -0.54 -0.04 2.15 1.50 2waqA1 MET 45 HB3 -0.03 0.04 -0.31 -0.04 2.03 1.68 2waqA1 MET 45 HG2 -0.04 0.02 0.04 -0.04 2.63 2.61 2waqA1 MET 45 HG3 -0.04 0.10 -0.16 -0.04 2.56 2.42 2waqA1 MET 45 HE3 -0.05 -0.01 -0.01 -0.04 2.10 1.99 2waqA1 ASP 46 H -0.02 0.07 -0.11 -0.55 8.40 7.79 2waqA1 ASP 46 HA -0.03 0.22 0.93 -0.75 4.63 5.01 2waqA1 ASP 46 HB2 -0.02 0.05 0.05 -0.04 2.71 2.75 2waqA1 ASP 46 HB3 -0.02 -0.03 -0.03 -0.04 2.70 2.58 2waqA1 PRO 47 HA -0.02 0.09 0.60 -0.51 4.44 4.61 2waqA1 PRO 47 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.29 2waqA1 PRO 47 HB3 -0.02 0.04 0.16 -0.04 2.02 2.16 2waqA1 PRO 47 HG2 -0.02 0.14 0.16 -0.04 2.03 2.27 2waqA1 PRO 47 HG3 -0.02 0.07 0.16 -0.04 2.03 2.20 2waqA1 PRO 47 HD2 -0.02 -0.06 0.14 -0.04 3.68 3.70 2waqA1 PRO 47 HD3 -0.02 0.15 0.17 -0.04 3.65 3.91 2waqA1 ARG 48 H -0.04 0.11 0.24 -0.55 8.46 8.22 2waqA1 ARG 48 HA -0.09 -0.17 0.37 -0.75 4.34 3.70 2waqA1 ARG 48 HB2 -0.04 0.44 0.50 -0.04 1.90 2.76 2waqA1 ARG 48 HB3 -0.06 -0.01 0.15 -0.04 1.80 1.84 2waqA1 ARG 48 HG2 -0.05 -0.01 -0.05 -0.04 1.67 1.52 2waqA1 ARG 48 HG3 -0.04 -0.10 -0.20 -0.04 1.67 1.28 2waqA1 ARG 48 HD2 -0.03 -0.05 -0.07 -0.04 3.22 3.04 2waqA1 ARG 48 HD3 -0.03 0.16 -0.06 -0.04 3.22 3.25 2waqA1 LEU 49 H -0.02 0.20 -0.07 -0.55 8.37 7.94 2waqA1 LEU 49 HA 0.09 0.23 0.83 -0.75 4.35 4.74 2waqA1 LEU 49 HB2 -0.02 0.06 0.14 -0.04 1.64 1.78 2waqA1 LEU 49 HB3 -0.04 0.06 0.29 -0.04 1.64 1.90 2waqA1 LEU 49 HG -0.03 0.03 -0.48 -0.04 1.64 1.12 2waqA1 LEU 49 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.79 2waqA1 LEU 49 HD23 -0.04 0.02 -0.42 -0.04 0.89 0.41 2waqA1 GLY 50 H 0.04 -0.04 -0.01 -0.55 8.43 7.87 2waqA1 GLY 50 HA2 0.19 0.15 0.30 -0.51 4.01 4.15 2waqA1 GLY 50 HA3 0.10 0.10 0.84 -0.51 4.01 4.54 2waqA1 VAL 51 H 0.04 0.29 0.01 -0.55 8.24 8.02 2waqA1 VAL 51 HA 0.00 0.16 0.94 -0.75 4.13 4.48 2waqA1 VAL 51 HB 0.00 0.10 -0.18 -0.04 2.12 2.00 2waqA1 VAL 51 HG13 -0.00 -0.03 -0.36 -0.04 0.97 0.53 2waqA1 VAL 51 HG23 0.02 -0.00 -0.05 -0.04 0.95 0.87 2waqA1 ILE 52 H -0.00 0.15 -0.04 -0.55 8.25 7.81 2waqA1 ILE 52 HA -0.01 0.05 0.61 -0.75 4.18 4.09 2waqA1 ILE 52 HB -0.01 -0.02 -0.01 -0.04 1.89 1.81 2waqA1 ILE 52 HG12 -0.01 0.00 -0.01 -0.04 1.49 1.43 2waqA1 ILE 52 HG13 -0.01 0.02 0.10 -0.04 1.21 1.29 2waqA1 ILE 52 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 2waqA1 ILE 52 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 2waqA1 GLU 53 H -0.00 0.06 0.11 -0.55 8.60 8.22 2waqA1 GLU 53 HA -0.00 -0.00 0.38 -0.75 4.29 3.91 2waqA1 GLU 53 HB2 -0.00 0.18 -0.11 -0.04 2.09 2.12 2waqA1 GLU 53 HB3 -0.00 0.05 0.08 -0.04 1.99 2.07 2waqA1 GLU 53 HG2 -0.00 0.01 0.05 -0.04 2.34 2.35 2waqA1 GLU 53 HG3 -0.00 -0.12 -0.12 -0.04 2.34 2.05 2waqA1 PRO 54 HA 0.00 -0.08 0.40 -0.51 4.44 4.26 2waqA1 PRO 54 HB2 0.00 0.06 -0.01 -0.04 2.28 2.28 2waqA1 PRO 54 HB3 0.00 -0.00 0.13 -0.04 2.02 2.10 2waqA1 PRO 54 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 2waqA1 PRO 54 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 2waqA1 PRO 54 HD2 -0.00 0.09 0.24 -0.04 3.68 3.97 2waqA1 PRO 54 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 2waqA1 GLY 55 H 0.00 0.07 0.09 -0.55 8.43 8.04 2waqA1 GLY 55 HA2 -0.00 0.03 0.38 -0.51 4.01 3.91 2waqA1 GLY 55 HA3 -0.00 0.09 0.44 -0.51 4.01 4.03 2waqA1 GLN 56 H -0.00 0.18 0.04 -0.55 8.47 8.15 2waqA1 GLN 56 HA -0.00 0.19 0.89 -0.75 4.36 4.69 2waqA1 GLN 56 HB2 -0.01 0.08 0.10 -0.04 2.15 2.29 2waqA1 GLN 56 HB3 -0.00 -0.20 0.21 -0.04 2.02 1.99 2waqA1 GLN 56 HG2 -0.00 0.06 -0.06 -0.04 2.40 2.35 2waqA1 GLN 56 HG3 -0.00 -0.02 -0.16 -0.04 2.39 2.16 2waqA1 GLN 56 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.91 2waqA1 GLN 56 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2waqA1 LYS 57 H -0.00 0.13 0.08 -0.55 8.42 8.07 2waqA1 LYS 57 HA 0.00 0.18 0.43 -0.75 4.32 4.18 2waqA1 LYS 57 HB2 -0.01 0.03 -0.03 -0.04 1.87 1.82 2waqA1 LYS 57 HB3 -0.01 -0.02 -0.06 -0.04 1.79 1.67 2waqA1 LYS 57 HG2 0.00 -0.03 -0.27 -0.04 1.46 1.12 2waqA1 LYS 57 HG3 -0.00 -0.08 -0.15 -0.04 1.46 1.18 2waqA1 LYS 57 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 2waqA1 LYS 57 HD3 -0.00 0.16 -0.01 -0.04 1.68 1.79 2waqA1 LYS 57 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 2waqA1 LYS 57 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2waqA1 CYS 58 H -0.00 -0.02 0.05 -0.55 8.50 7.97 2waqA1 CYS 58 HA -0.02 0.18 0.45 -0.75 4.58 4.43 2waqA1 CYS 58 HB2 0.03 0.19 0.11 -0.04 2.97 3.26 2waqA1 CYS 58 HB3 -0.02 -0.26 0.13 -0.04 2.97 2.79 2waqA1 PRO 59 HA -0.04 0.15 0.38 -0.51 4.44 4.42 2waqA1 PRO 59 HB2 -0.06 0.01 0.07 -0.04 2.28 2.26 2waqA1 PRO 59 HB3 -0.04 0.09 0.06 -0.04 2.02 2.09 2waqA1 PRO 59 HG2 -0.04 -0.18 0.16 -0.04 2.03 1.94 2waqA1 PRO 59 HG3 -0.03 0.15 0.10 -0.04 2.03 2.20 2waqA1 PRO 59 HD2 -0.06 -0.09 0.22 -0.04 3.68 3.71 2waqA1 PRO 59 HD3 -0.03 0.29 0.24 -0.04 3.65 4.12 2waqA1 THR 60 H -0.16 -0.01 -0.11 -0.55 8.28 7.45 2waqA1 THR 60 HA -0.09 0.15 0.51 -0.75 4.39 4.21 2waqA1 THR 60 HB -0.17 0.05 0.12 -0.04 4.32 4.28 2waqA1 THR 60 HG23 -0.71 -0.03 -0.15 -0.04 1.22 0.28 2waqA1 CYS 61 H -0.12 -0.09 -0.61 -0.55 8.50 7.14 2waqA1 CYS 61 HA -0.04 0.18 0.54 -0.75 4.58 4.51 2waqA1 CYS 61 HB2 0.01 -0.02 0.02 -0.04 2.97 2.94 2waqA1 CYS 61 HB3 -0.01 0.12 0.01 -0.04 2.97 3.06 2waqA1 GLY 62 H -0.00 -0.01 0.08 -0.55 8.43 7.96 2waqA1 GLY 62 HA2 -0.01 -0.19 0.32 -0.51 4.01 3.63 2waqA1 GLY 62 HA3 -0.01 0.27 0.95 -0.51 4.01 4.71 2waqA1 ASN 63 H 0.02 0.09 0.19 -0.55 8.53 8.29 2waqA1 ASN 63 HA 0.01 0.17 0.91 -0.75 4.76 5.09 2waqA1 ASN 63 HB2 0.03 -0.01 0.01 -0.04 2.88 2.87 2waqA1 ASN 63 HB3 0.01 0.10 -0.03 -0.04 2.79 2.84 2waqA1 ASN 63 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.98 2waqA1 ASN 63 HD22 0.03 0.12 0.07 -0.04 7.74 7.93 2waqA1 THR 64 H 0.01 0.11 0.05 -0.55 8.28 7.89 2waqA1 THR 64 HA 0.00 0.17 0.23 -0.75 4.39 4.04 2waqA1 THR 64 HB 0.00 -0.00 -0.03 -0.04 4.32 4.25 2waqA1 THR 64 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.09 2waqA1 LEU 65 H 0.00 0.19 0.10 -0.55 8.37 8.11 2waqA1 LEU 65 HA 0.00 0.04 0.25 -0.75 4.35 3.89 2waqA1 LEU 65 HB2 0.00 0.20 -0.04 -0.04 1.64 1.77 2waqA1 LEU 65 HB3 0.00 -0.15 0.17 -0.04 1.64 1.62 2waqA1 LEU 65 HG 0.00 -0.04 -0.14 -0.04 1.64 1.42 2waqA1 LEU 65 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 2waqA1 LEU 65 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 2waqA1 GLY 66 H 0.00 0.10 0.09 -0.55 8.43 8.08 2waqA1 GLY 66 HA2 0.00 0.17 0.33 -0.51 4.01 4.00 2waqA1 GLY 66 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 2waqA1 ASN 67 H 0.00 0.23 -0.90 -0.55 8.53 7.32 2waqA1 ASN 67 HA -0.00 0.11 0.57 -0.75 4.76 4.69 2waqA1 ASN 67 HB2 0.00 -0.08 0.01 -0.04 2.88 2.77 2waqA1 ASN 67 HB3 0.01 0.08 0.02 -0.04 2.79 2.86 2waqA1 ASN 67 HD21 0.00 -0.01 0.05 -0.04 7.03 7.02 2waqA1 ASN 67 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 2waqA1 CYS 68 H 0.01 0.10 -0.76 -0.55 8.50 7.31 2waqA1 CYS 68 HA 0.03 0.19 0.67 -0.75 4.58 4.73 2waqA1 CYS 68 HB2 0.04 0.12 -0.09 -0.04 2.97 2.99 2waqA1 CYS 68 HB3 0.06 -0.05 0.19 -0.04 2.97 3.14 2waqA1 PRO 69 HA -0.08 0.01 0.68 -0.51 4.44 4.54 2waqA1 PRO 69 HB2 -0.08 0.03 -0.03 -0.04 2.28 2.16 2waqA1 PRO 69 HB3 -0.05 0.01 0.06 -0.04 2.02 2.00 2waqA1 PRO 69 HG2 -0.04 0.04 0.01 -0.04 2.03 2.00 2waqA1 PRO 69 HG3 -0.03 0.17 0.07 -0.04 2.03 2.20 2waqA1 PRO 69 HD2 -0.04 0.12 0.06 -0.04 3.68 3.79 2waqA1 PRO 69 HD3 -0.01 0.10 -0.29 -0.04 3.65 3.40 2waqA1 GLY 70 H -0.23 0.00 0.13 -0.55 8.43 7.79 2waqA1 GLY 70 HA2 -0.22 -0.02 0.33 -0.51 4.01 3.59 2waqA1 GLY 70 HA3 -0.20 0.17 0.39 -0.51 4.01 3.86 2waqA1 HIS 71 H -0.22 0.13 0.14 -0.55 8.41 7.92 2waqA1 HIS 71 HA 0.07 0.14 0.63 -0.75 4.63 4.71 2waqA1 HIS 71 HB2 -0.05 -0.15 0.13 -0.04 3.26 3.15 2waqA1 HIS 71 HB3 -0.01 0.11 0.07 -0.04 3.20 3.33 2waqA1 HIS 71 HD2 0.02 0.05 0.01 -0.04 6.97 7.01 2waqA1 HIS 71 HE1 -0.01 0.06 -0.26 -0.04 7.75 7.49 2waqA1 PHE 72 H 0.30 0.15 0.10 -0.55 8.34 8.34 2waqA1 PHE 72 HA -0.03 0.17 0.61 -0.75 4.62 4.62 2waqA1 PHE 72 HB2 0.06 -0.05 0.12 -0.04 3.15 3.23 2waqA1 PHE 72 HB3 0.03 0.16 -0.06 -0.04 3.06 3.15 2waqA1 PHE 72 HD2 0.06 0.03 -0.24 -0.04 7.28 7.09 2waqA1 PHE 72 HE2 0.05 -0.00 -0.08 -0.04 7.38 7.30 2waqA1 PHE 72 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.27 2waqA1 GLY 73 H -0.09 0.39 0.19 -0.55 8.43 8.37 2waqA1 GLY 73 HA2 -0.26 0.30 0.59 -0.51 4.01 4.13 2waqA1 GLY 73 HA3 -0.11 -0.06 0.28 -0.51 4.01 3.61 2waqA1 HIS 74 H -0.05 -0.15 0.34 -0.55 8.41 8.00 2waqA1 HIS 74 HA 0.06 0.11 0.93 -0.75 4.63 4.97 2waqA1 HIS 74 HB2 0.03 -0.05 -0.05 -0.04 3.26 3.15 2waqA1 HIS 74 HB3 0.03 -0.06 -0.13 -0.04 3.20 3.00 2waqA1 HIS 74 HD2 0.03 0.05 -0.29 -0.04 6.97 6.70 2waqA1 HIS 74 HE1 0.06 -0.17 -0.12 -0.04 7.75 7.48 2waqA1 ILE 75 H 0.13 0.57 0.24 -0.55 8.25 8.64 2waqA1 ILE 75 HA 0.04 0.23 0.87 -0.75 4.18 4.57 2waqA1 ILE 75 HB 0.02 0.02 0.11 -0.04 1.89 1.99 2waqA1 ILE 75 HG12 -0.01 0.08 -0.05 -0.04 1.49 1.47 2waqA1 ILE 75 HG13 0.00 -0.06 -0.38 -0.04 1.21 0.73 2waqA1 ILE 75 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.63 2waqA1 ILE 75 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.66 2waqA1 GLU 76 H 0.03 0.25 0.10 -0.55 8.60 8.43 2waqA1 GLU 76 HA 0.03 0.19 1.00 -0.75 4.29 4.76 2waqA1 GLU 76 HB2 0.02 0.01 0.15 -0.04 2.09 2.23 2waqA1 GLU 76 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 2waqA1 GLU 76 HG2 0.01 0.00 -0.05 -0.04 2.34 2.26 2waqA1 GLU 76 HG3 0.02 -0.02 -0.21 -0.04 2.34 2.10 2waqA1 LEU 77 H 0.04 0.65 0.23 -0.55 8.37 8.75 2waqA1 LEU 77 HA 0.04 0.02 0.40 -0.75 4.35 4.06 2waqA1 LEU 77 HB2 0.07 0.03 0.00 -0.04 1.64 1.69 2waqA1 LEU 77 HB3 0.07 0.10 -0.25 -0.04 1.64 1.53 2waqA1 LEU 77 HG 0.08 -0.04 -0.16 -0.04 1.64 1.48 2waqA1 LEU 77 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.75 2waqA1 LEU 77 HD23 0.07 -0.02 -0.29 -0.04 0.89 0.61 2waqA1 VAL 78 H 0.04 0.18 0.16 -0.55 8.24 8.06 2waqA1 VAL 78 HA 0.03 0.05 0.76 -0.75 4.13 4.22 2waqA1 VAL 78 HB 0.02 0.04 0.05 -0.04 2.12 2.19 2waqA1 VAL 78 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 2waqA1 VAL 78 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.83 2waqA1 ARG 79 H 0.04 0.12 0.06 -0.55 8.46 8.12 2waqA1 ARG 79 HA 0.04 -0.03 0.39 -0.75 4.34 3.98 2waqA1 ARG 79 HB2 0.10 0.41 0.62 -0.04 1.90 2.98 2waqA1 ARG 79 HB3 0.18 -0.02 0.15 -0.04 1.80 2.07 2waqA1 ARG 79 HG2 -0.07 -0.01 0.04 -0.04 1.67 1.59 2waqA1 ARG 79 HG3 -0.08 -0.06 0.06 -0.04 1.67 1.54 2waqA1 ARG 79 HD2 0.01 -0.13 -0.27 -0.04 3.22 2.79 2waqA1 ARG 79 HD3 0.00 0.07 -0.17 -0.04 3.22 3.08 2waqA1 PRO 80 HA 0.11 0.25 0.39 -0.51 4.44 4.67 2waqA1 PRO 80 HB2 0.11 -0.15 -0.29 -0.04 2.28 1.91 2waqA1 PRO 80 HB3 0.09 0.16 -0.13 -0.04 2.02 2.10 2waqA1 PRO 80 HG2 0.05 -0.01 0.01 -0.04 2.03 2.05 2waqA1 PRO 80 HG3 0.06 0.11 0.05 -0.04 2.03 2.21 2waqA1 PRO 80 HD2 0.06 -0.02 0.16 -0.04 3.68 3.84 2waqA1 PRO 80 HD3 0.05 0.05 0.22 -0.04 3.65 3.92 2waqA1 VAL 81 H 0.14 0.41 0.21 -0.55 8.24 8.45 2waqA1 VAL 81 HA 0.14 0.13 0.91 -0.75 4.13 4.56 2waqA1 VAL 81 HB 0.14 -0.04 0.01 -0.04 2.12 2.20 2waqA1 VAL 81 HG13 0.08 0.04 -0.08 -0.04 0.97 0.97 2waqA1 VAL 81 HG23 0.11 0.02 -0.18 -0.04 0.95 0.86 2waqA1 ILE 82 H 0.10 0.14 0.13 -0.55 8.25 8.07 2waqA1 ILE 82 HA 0.15 0.08 0.53 -0.75 4.18 4.19 2waqA1 ILE 82 HB 0.07 -0.05 -0.02 -0.04 1.89 1.85 2waqA1 ILE 82 HG12 0.10 0.03 -0.06 -0.04 1.49 1.53 2waqA1 ILE 82 HG13 0.10 -0.04 0.10 -0.04 1.21 1.33 2waqA1 ILE 82 HG23 0.12 0.03 -0.15 -0.04 0.93 0.89 2waqA1 ILE 82 HD13 0.04 0.01 -0.04 -0.04 0.88 0.84 2waqA1 HIS 83 H 0.30 0.29 0.11 -0.55 8.41 8.56 2waqA1 HIS 83 HA 0.22 0.10 0.71 -0.75 4.63 4.90 2waqA1 HIS 83 HB2 0.23 0.37 0.23 -0.04 3.26 4.05 2waqA1 HIS 83 HB3 0.41 -0.12 0.21 -0.04 3.20 3.66 2waqA1 HIS 83 HD2 -0.35 -0.36 -0.12 -0.04 6.97 6.11 2waqA1 HIS 83 HE1 -1.03 0.06 0.01 -0.04 7.75 6.75 2waqA1 VAL 84 H 0.00 0.27 0.18 -0.55 8.24 8.14 2waqA1 VAL 84 HA 0.06 0.06 0.30 -0.75 4.13 3.80 2waqA1 VAL 84 HB -0.00 0.04 0.03 -0.04 2.12 2.14 2waqA1 VAL 84 HG13 -0.02 0.04 0.09 -0.04 0.97 1.04 2waqA1 VAL 84 HG23 0.00 0.04 0.16 -0.04 0.95 1.12 2waqA1 GLY 85 H 0.07 0.10 -0.20 -0.55 8.43 7.86 2waqA1 GLY 85 HA2 -0.04 0.12 0.46 -0.51 4.01 4.05 2waqA1 GLY 85 HA3 -0.14 0.06 0.26 -0.51 4.01 3.68 2waqA1 PHE 86 H 0.22 0.42 -0.37 -0.55 8.34 8.05 2waqA1 PHE 86 HA 0.26 0.21 0.89 -0.75 4.62 5.22 2waqA1 PHE 86 HB2 0.09 0.12 0.08 -0.04 3.15 3.40 2waqA1 PHE 86 HB3 0.07 -0.07 0.12 -0.04 3.06 3.14 2waqA1 PHE 86 HD2 -0.23 0.03 0.03 -0.04 7.28 7.08 2waqA1 PHE 86 HE2 -0.38 0.04 -0.04 -0.04 7.38 6.96 2waqA1 PHE 86 HZ -0.17 0.03 -0.07 -0.04 7.32 7.08 2waqA1 VAL 87 H 0.18 0.36 -0.20 -0.55 8.24 8.02 2waqA1 VAL 87 HA 0.18 -0.02 0.21 -0.75 4.13 3.75 2waqA1 VAL 87 HB 0.09 -0.04 0.08 -0.04 2.12 2.21 2waqA1 VAL 87 HG13 0.03 0.10 -0.09 -0.04 0.97 0.97 2waqA1 VAL 87 HG23 0.05 -0.04 -0.02 -0.04 0.95 0.90 2waqA1 LYS 88 H 0.13 0.15 -0.40 -0.55 8.42 7.74 2waqA1 LYS 88 HA 0.10 0.16 0.71 -0.75 4.32 4.54 2waqA1 LYS 88 HB2 -0.05 0.03 0.03 -0.04 1.87 1.85 2waqA1 LYS 88 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 2waqA1 LYS 88 HG2 -0.12 -0.05 -0.11 -0.04 1.46 1.14 2waqA1 LYS 88 HG3 -0.16 0.03 -0.07 -0.04 1.46 1.22 2waqA1 LYS 88 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2waqA1 LYS 88 HD3 0.07 -0.06 -0.09 -0.04 1.68 1.55 2waqA1 LYS 88 HE2 0.13 0.21 0.04 -0.04 2.99 3.33 2waqA1 LYS 88 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2waqA1 HIS 89 H 0.28 0.27 -0.19 -0.55 8.41 8.22 2waqA1 HIS 89 HA 0.15 0.16 0.69 -0.75 4.63 4.86 2waqA1 HIS 89 HB2 0.23 0.08 0.15 -0.04 3.26 3.68 2waqA1 HIS 89 HB3 0.14 -0.00 0.02 -0.04 3.20 3.32 2waqA1 HIS 89 HD2 0.25 0.00 0.10 -0.04 6.97 7.27 2waqA1 HIS 89 HE1 0.13 0.03 -0.03 -0.04 7.75 7.83 2waqA1 VAL 90 H 0.27 0.54 0.04 -0.55 8.24 8.54 2waqA1 VAL 90 HA 0.22 0.07 0.38 -0.75 4.13 4.04 2waqA1 VAL 90 HB 0.17 0.03 -0.01 -0.04 2.12 2.27 2waqA1 VAL 90 HG13 0.08 0.00 -0.17 -0.04 0.97 0.84 2waqA1 VAL 90 HG23 0.14 0.05 -0.11 -0.04 0.95 0.98 2waqA1 TYR 91 H 0.26 0.32 -0.29 -0.55 8.29 8.03 2waqA1 TYR 91 HA 0.07 0.05 0.38 -0.75 4.56 4.31 2waqA1 TYR 91 HB2 0.05 0.03 0.09 -0.04 3.06 3.19 2waqA1 TYR 91 HB3 0.04 0.07 0.07 -0.04 2.98 3.13 2waqA1 TYR 91 HD2 0.04 0.00 -0.01 -0.04 7.15 7.14 2waqA1 TYR 91 HE2 0.04 0.11 0.09 -0.04 6.85 7.04 2waqA1 GLU 92 H 0.07 0.19 -0.54 -0.55 8.60 7.77 2waqA1 GLU 92 HA -0.25 0.07 0.45 -0.75 4.29 3.80 2waqA1 GLU 92 HB2 -0.03 0.15 0.10 -0.04 2.09 2.26 2waqA1 GLU 92 HB3 -0.13 0.00 -0.05 -0.04 1.99 1.77 2waqA1 GLU 92 HG2 -0.08 -0.04 0.02 -0.04 2.34 2.20 2waqA1 GLU 92 HG3 0.00 0.22 0.10 -0.04 2.34 2.62 2waqA1 PHE 93 H 0.13 0.32 -0.29 -0.55 8.34 7.95 2waqA1 PHE 93 HA -0.07 0.07 0.39 -0.75 4.62 4.25 2waqA1 PHE 93 HB2 -0.07 0.17 0.15 -0.04 3.15 3.36 2waqA1 PHE 93 HB3 -0.08 -0.03 -0.10 -0.04 3.06 2.81 2waqA1 PHE 93 HD2 -0.14 0.08 -0.02 -0.04 7.28 7.16 2waqA1 PHE 93 HE2 -0.46 -0.05 -0.06 -0.04 7.38 6.77 2waqA1 PHE 93 HZ -0.52 -0.03 -0.05 -0.04 7.32 6.68 2waqA1 LEU 94 H 0.07 0.31 -0.30 -0.55 8.37 7.90 2waqA1 LEU 94 HA 0.04 0.01 0.33 -0.75 4.35 3.98 2waqA1 LEU 94 HB2 0.03 0.15 0.04 -0.04 1.64 1.82 2waqA1 LEU 94 HB3 0.06 -0.03 0.02 -0.04 1.64 1.64 2waqA1 LEU 94 HG 0.10 0.11 -0.02 -0.04 1.64 1.79 2waqA1 LEU 94 HD13 0.15 -0.03 -0.09 -0.04 0.93 0.92 2waqA1 LEU 94 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 2waqA1 LYS 95 H -0.17 0.23 -0.50 -0.55 8.42 7.43 2waqA1 LYS 95 HA -0.10 0.08 0.55 -0.75 4.32 4.09 2waqA1 LYS 95 HB2 -0.23 0.13 0.12 -0.04 1.87 1.85 2waqA1 LYS 95 HB3 -0.14 -0.05 -0.02 -0.04 1.79 1.54 2waqA1 LYS 95 HG2 -0.23 0.01 0.03 -0.04 1.46 1.23 2waqA1 LYS 95 HG3 -0.79 0.11 0.01 -0.04 1.46 0.74 2waqA1 LYS 95 HD2 -0.35 -0.05 -0.04 -0.04 1.69 1.20 2waqA1 LYS 95 HD3 -0.14 -0.01 0.01 -0.04 1.68 1.50 2waqA1 LYS 95 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.96 2waqA1 LYS 95 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 2waqA1 ALA 96 H -0.05 0.30 -0.57 -0.55 8.40 7.53 2waqA1 ALA 96 HA -0.03 0.23 0.68 -0.75 4.34 4.46 2waqA1 ALA 96 HB3 -0.07 0.00 0.01 -0.04 1.41 1.31 2waqA1 THR 97 H 0.00 0.40 -0.33 -0.55 8.28 7.80 2waqA1 THR 97 HA 0.02 -0.11 0.46 -0.75 4.39 4.01 2waqA1 THR 97 HB 0.03 0.07 -0.04 -0.04 4.32 4.34 2waqA1 THR 97 HG23 0.01 -0.13 -0.16 -0.04 1.22 0.90 2waqA1 CYS 98 H 0.01 0.07 -0.06 -0.55 8.50 7.97 2waqA1 CYS 98 HA 0.00 0.17 0.26 -0.75 4.58 4.26 2waqA1 CYS 98 HB2 -0.00 0.08 0.19 -0.04 2.97 3.19 2waqA1 CYS 98 HB3 -0.00 -0.21 0.12 -0.04 2.97 2.83 2waqA1 ARG 99 H 0.01 0.10 -0.72 -0.55 8.46 7.30 2waqA1 ARG 99 HA 0.02 0.05 0.26 -0.75 4.34 3.91 2waqA1 ARG 99 HB2 0.02 0.30 0.51 -0.04 1.90 2.69 2waqA1 ARG 99 HB3 0.02 -0.06 0.09 -0.04 1.80 1.80 2waqA1 ARG 99 HG2 0.03 -0.06 0.01 -0.04 1.67 1.61 2waqA1 ARG 99 HG3 0.02 0.13 -0.24 -0.04 1.67 1.54 2waqA1 ARG 99 HD2 0.04 -0.18 0.09 -0.04 3.22 3.13 2waqA1 ARG 99 HD3 0.03 0.26 0.07 -0.04 3.22 3.55 2waqA1 ARG 100 H 0.00 0.05 -0.78 -0.55 8.46 7.18 2waqA1 ARG 100 HA -0.00 0.21 0.79 -0.75 4.34 4.58 2waqA1 ARG 100 HB2 -0.00 0.05 0.02 -0.04 1.90 1.94 2waqA1 ARG 100 HB3 -0.00 -0.04 0.09 -0.04 1.80 1.81 2waqA1 ARG 100 HG2 0.00 -0.04 0.00 -0.04 1.67 1.59 2waqA1 ARG 100 HG3 0.01 0.09 -0.32 -0.04 1.67 1.41 2waqA1 ARG 100 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2waqA1 ARG 100 HD3 0.01 0.12 0.01 -0.04 3.22 3.32 2waqA1 CYS 101 H -0.00 -0.20 -0.17 -0.55 8.50 7.59 2waqA1 CYS 101 HA -0.01 0.27 0.75 -0.75 4.58 4.83 2waqA1 CYS 101 HB2 -0.00 -0.42 0.33 -0.04 2.97 2.83 2waqA1 CYS 101 HB3 -0.01 0.06 0.16 -0.04 2.97 3.14 2waqA1 GLY 102 H -0.00 0.18 0.15 -0.55 8.43 8.21 2waqA1 GLY 102 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 2waqA1 GLY 102 HA3 0.01 0.12 0.45 -0.51 4.01 4.07 2waqA1 ARG 103 H 0.02 0.20 0.13 -0.55 8.46 8.25 2waqA1 ARG 103 HA 0.00 0.14 0.41 -0.75 4.34 4.13 2waqA1 ARG 103 HB2 -0.01 0.02 -0.10 -0.04 1.90 1.77 2waqA1 ARG 103 HB3 -0.00 -0.04 -0.01 -0.04 1.80 1.71 2waqA1 ARG 103 HG2 -0.00 0.06 -0.47 -0.04 1.67 1.21 2waqA1 ARG 103 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.54 2waqA1 ARG 103 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.16 2waqA1 ARG 103 HD3 -0.01 0.00 -0.08 -0.04 3.22 3.10 2waqA1 VAL 104 H -0.00 0.43 0.51 -0.55 8.24 8.62 2waqA1 VAL 104 HA -0.01 -0.12 0.34 -0.75 4.13 3.59 2waqA1 VAL 104 HB -0.01 0.15 -0.09 -0.04 2.12 2.13 2waqA1 VAL 104 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.93 2waqA1 VAL 104 HG23 -0.00 -0.00 -0.43 -0.04 0.95 0.48 2waqA1 LYS 105 H -0.00 0.13 0.03 -0.55 8.42 8.02 2waqA1 LYS 105 HA -0.00 0.16 0.33 -0.75 4.32 4.06 2waqA1 LYS 105 HB2 -0.01 0.02 -0.33 -0.04 1.87 1.51 2waqA1 LYS 105 HB3 -0.00 -0.21 -0.05 -0.04 1.79 1.48 2waqA1 LYS 105 HG2 -0.00 0.32 0.11 -0.04 1.46 1.85 2waqA1 LYS 105 HG3 -0.01 0.06 -0.12 -0.04 1.46 1.35 2waqA1 LYS 105 HD2 0.00 0.10 -0.04 -0.04 1.69 1.71 2waqA1 LYS 105 HD3 0.00 -0.22 -0.09 -0.04 1.68 1.33 2waqA1 LYS 105 HE2 0.01 -0.03 0.05 -0.04 2.99 2.98 2waqA1 LYS 105 HE3 0.01 0.15 -0.01 -0.04 2.99 3.10 2waqA1 ILE 106 H 0.00 0.04 -0.01 -0.55 8.25 7.74 2waqA1 ILE 106 HA -0.00 0.34 0.86 -0.75 4.18 4.62 2waqA1 ILE 106 HB 0.01 -0.31 0.24 -0.04 1.89 1.79 2waqA1 ILE 106 HG12 0.00 -0.05 -0.08 -0.04 1.49 1.33 2waqA1 ILE 106 HG13 0.01 0.04 0.00 -0.04 1.21 1.21 2waqA1 ILE 106 HG23 0.00 0.05 0.02 -0.04 0.93 0.96 2waqA1 ILE 106 HD13 0.00 0.06 -0.18 -0.04 0.88 0.72 2waqA1 SER 107 H 0.01 0.08 0.18 -0.55 8.46 8.18 2waqA1 SER 107 HA 0.00 0.20 0.80 -0.75 4.49 4.74 2waqA1 SER 107 HB2 0.01 0.03 0.03 -0.04 3.95 3.97 2waqA1 SER 107 HB3 0.01 0.00 0.18 -0.04 3.93 4.08 2waqA1 GLU 108 H 0.01 0.05 0.11 -0.55 8.60 8.23 2waqA1 GLU 108 HA 0.02 0.14 0.77 -0.75 4.29 4.47 2waqA1 GLU 108 HB2 0.01 0.02 0.09 -0.04 2.09 2.18 2waqA1 GLU 108 HB3 0.02 0.08 0.15 -0.04 1.99 2.20 2waqA1 GLU 108 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 2waqA1 GLU 108 HG3 0.01 -0.06 0.02 -0.04 2.34 2.28 2waqA1 ASP 109 H 0.00 0.04 -0.56 -0.55 8.40 7.34 2waqA1 ASP 109 HA -0.00 0.22 0.42 -0.75 4.63 4.52 2waqA1 ASP 109 HB2 -0.01 -0.04 -0.05 -0.04 2.71 2.57 2waqA1 ASP 109 HB3 -0.02 0.08 -0.15 -0.04 2.70 2.57 2waqA1 GLU 110 H -0.01 0.18 -0.17 -0.55 8.60 8.06 2waqA1 GLU 110 HA -0.09 0.09 0.37 -0.75 4.29 3.90 2waqA1 GLU 110 HB2 0.01 0.06 0.09 -0.04 2.09 2.21 2waqA1 GLU 110 HB3 0.01 0.03 -0.06 -0.04 1.99 1.93 2waqA1 GLU 110 HG2 -0.05 0.02 0.01 -0.04 2.34 2.27 2waqA1 GLU 110 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 2waqA1 ILE 111 H 0.04 0.05 -0.37 -0.55 8.25 7.42 2waqA1 ILE 111 HA 0.17 0.05 0.43 -0.75 4.18 4.07 2waqA1 ILE 111 HB 0.04 0.16 0.08 -0.04 1.89 2.13 2waqA1 ILE 111 HG12 0.05 -0.05 0.11 -0.04 1.49 1.56 2waqA1 ILE 111 HG13 0.04 0.01 0.07 -0.04 1.21 1.28 2waqA1 ILE 111 HG23 0.06 0.00 0.01 -0.04 0.93 0.96 2waqA1 ILE 111 HD13 0.07 0.01 0.00 -0.04 0.88 0.92 2waqA1 GLU 112 H 0.03 0.28 -0.64 -0.55 8.60 7.72 2waqA1 GLU 112 HA 0.07 0.06 0.84 -0.75 4.29 4.50 2waqA1 GLU 112 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 2waqA1 GLU 112 HB3 0.02 0.05 0.17 -0.04 1.99 2.20 2waqA1 GLU 112 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.30 2waqA1 GLU 112 HG3 0.04 -0.08 -0.23 -0.04 2.34 2.03 2waqA1 LYS 113 H -0.02 0.21 -0.27 -0.55 8.42 7.78 2waqA1 LYS 113 HA -0.04 0.23 0.87 -0.75 4.32 4.63 2waqA1 LYS 113 HB2 -0.20 0.08 0.14 -0.04 1.87 1.85 2waqA1 LYS 113 HB3 -0.19 -0.07 0.02 -0.04 1.79 1.51 2waqA1 LYS 113 HG2 -0.07 -0.01 0.02 -0.04 1.46 1.37 2waqA1 LYS 113 HG3 -0.06 0.28 -0.27 -0.04 1.46 1.38 2waqA1 LYS 113 HD2 -0.08 -0.10 -0.22 -0.04 1.69 1.25 2waqA1 LYS 113 HD3 -0.09 -0.02 -0.06 -0.04 1.68 1.47 2waqA1 LYS 113 HE2 -0.04 0.06 -0.09 -0.04 2.99 2.88 2waqA1 LYS 113 HE3 -0.04 -0.07 -0.23 -0.04 2.99 2.61 2waqA1 TYR 114 H 0.07 0.20 0.10 -0.55 8.29 8.11 2waqA1 TYR 114 HA 0.44 0.08 0.70 -0.75 4.56 5.03 2waqA1 TYR 114 HB2 0.06 0.06 0.08 -0.04 3.06 3.22 2waqA1 TYR 114 HB3 0.06 0.04 0.08 -0.04 2.98 3.12 2waqA1 TYR 114 HD2 -0.08 0.04 0.08 -0.04 7.15 7.15 2waqA1 TYR 114 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 2waqA1 SER 115 H 0.16 0.10 -0.18 -0.55 8.46 7.99 2waqA1 SER 115 HA 0.12 0.18 0.53 -0.75 4.49 4.57 2waqA1 SER 115 HB2 0.07 0.04 0.03 -0.04 3.95 4.05 2waqA1 SER 115 HB3 0.09 -0.01 0.02 -0.04 3.93 3.99 2waqA1 ARG 116 H 0.05 -0.13 -0.84 -0.55 8.46 6.99 2waqA1 ARG 116 HA -0.00 0.25 0.64 -0.75 4.34 4.48 2waqA1 ARG 116 HB2 -0.01 0.15 -0.01 -0.04 1.90 1.99 2waqA1 ARG 116 HB3 -0.03 -0.08 0.13 -0.04 1.80 1.78 2waqA1 ARG 116 HG2 -0.04 -0.03 -0.32 -0.04 1.67 1.24 2waqA1 ARG 116 HG3 -0.03 0.23 -0.18 -0.04 1.67 1.66 2waqA1 ARG 116 HD2 -0.03 -0.10 -0.26 -0.04 3.22 2.79 2waqA1 ARG 116 HD3 -0.03 0.05 -0.04 -0.04 3.22 3.16 2waqA1 ILE 117 H -0.05 0.55 0.05 -0.55 8.25 8.26 2waqA1 ILE 117 HA -0.15 0.16 0.62 -0.75 4.18 4.04 2waqA1 ILE 117 HB -0.47 0.02 0.18 -0.04 1.89 1.58 2waqA1 ILE 117 HG12 -0.14 0.04 0.05 -0.04 1.49 1.40 2waqA1 ILE 117 HG13 -0.19 -0.06 0.02 -0.04 1.21 0.93 2waqA1 ILE 117 HG23 -0.65 -0.02 -0.09 -0.04 0.93 0.13 2waqA1 ILE 117 HD13 -0.12 0.01 -0.05 -0.04 0.88 0.68 2waqA1 TYR 118 H 0.13 0.18 -0.06 -0.55 8.29 7.99 2waqA1 TYR 118 HA 0.04 0.12 0.58 -0.75 4.56 4.54 2waqA1 TYR 118 HB2 0.11 0.18 0.28 -0.04 3.06 3.59 2waqA1 TYR 118 HB3 0.06 -0.06 0.20 -0.04 2.98 3.14 2waqA1 TYR 118 HD2 0.10 -0.01 0.11 -0.04 7.15 7.31 2waqA1 TYR 118 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 2waqA1 ASN 119 H 0.04 0.38 -0.79 -0.55 8.53 7.61 2waqA1 ASN 119 HA 0.08 -0.02 0.67 -0.75 4.76 4.74 2waqA1 ASN 119 HB2 0.06 0.16 -0.24 -0.04 2.88 2.83 2waqA1 ASN 119 HB3 0.05 0.07 0.15 -0.04 2.79 3.01 2waqA1 ASN 119 HD21 0.09 -0.12 0.04 -0.04 7.03 7.00 2waqA1 ASN 119 HD22 0.13 0.44 -0.17 -0.04 7.74 8.09 2waqA1 ALA 120 H 0.05 0.04 -0.02 -0.55 8.40 7.93 2waqA1 ALA 120 HA 0.01 0.28 0.80 -0.75 4.34 4.68 2waqA1 ALA 120 HB3 0.02 0.01 0.03 -0.04 1.41 1.42 2waqA1 ILE 121 H 0.04 -0.05 0.05 -0.55 8.25 7.74 2waqA1 ILE 121 HA 0.03 0.12 0.48 -0.75 4.18 4.05 2waqA1 ILE 121 HB 0.04 -0.06 0.12 -0.04 1.89 1.95 2waqA1 ILE 121 HG12 0.05 -0.09 0.08 -0.04 1.49 1.49 2waqA1 ILE 121 HG13 0.04 0.02 0.04 -0.04 1.21 1.28 2waqA1 ILE 121 HG23 0.03 0.00 -0.06 -0.04 0.93 0.86 2waqA1 ILE 121 HD13 0.03 0.02 -0.02 -0.04 0.88 0.87 2waqA1 LYS 122 H 0.04 0.03 -0.05 -0.55 8.42 7.89 2waqA1 LYS 122 HA 0.02 0.15 0.78 -0.75 4.32 4.51 2waqA1 LYS 122 HB2 0.07 0.03 0.08 -0.04 1.87 2.01 2waqA1 LYS 122 HB3 0.08 -0.15 0.01 -0.04 1.79 1.70 2waqA1 LYS 122 HG2 0.12 0.00 0.01 -0.04 1.46 1.55 2waqA1 LYS 122 HG3 0.07 0.06 -0.01 -0.04 1.46 1.54 2waqA1 LYS 122 HD2 0.05 -0.10 -0.12 -0.04 1.69 1.47 2waqA1 LYS 122 HD3 0.07 0.03 0.01 -0.04 1.68 1.74 2waqA1 LYS 122 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 2waqA1 LYS 122 HE3 0.06 0.03 -0.04 -0.04 2.99 3.00 2waqA1 LYS 123 H -0.04 0.01 0.20 -0.55 8.42 8.04 2waqA1 LYS 123 HA -0.03 0.23 0.67 -0.75 4.32 4.44 2waqA1 LYS 123 HB2 -0.06 0.00 -0.03 -0.04 1.87 1.74 2waqA1 LYS 123 HB3 -0.07 0.00 0.08 -0.04 1.79 1.76 2waqA1 LYS 123 HG2 -0.02 0.08 0.08 -0.04 1.46 1.55 2waqA1 LYS 123 HG3 -0.02 0.11 -0.34 -0.04 1.46 1.17 2waqA1 LYS 123 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 2waqA1 LYS 123 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 2waqA1 LYS 123 HE2 -0.02 0.04 0.02 -0.04 2.99 2.98 2waqA1 LYS 123 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 2waqA1 ARG 124 H -0.10 -0.04 0.19 -0.55 8.46 7.95 2waqA1 ARG 124 HA -0.34 0.24 0.59 -0.75 4.34 4.08 2waqA1 ARG 124 HB2 -0.33 -0.01 0.12 -0.04 1.90 1.64 2waqA1 ARG 124 HB3 -0.62 -0.01 0.06 -0.04 1.80 1.19 2waqA1 ARG 124 HG2 -1.27 0.01 0.09 -0.04 1.67 0.46 2waqA1 ARG 124 HG3 -0.51 0.05 0.08 -0.04 1.67 1.26 2waqA1 ARG 124 HD2 -0.38 0.01 0.02 -0.04 3.22 2.83 2waqA1 ARG 124 HD3 -0.85 -0.03 0.01 -0.04 3.22 2.31 2waqA1 TRP 125 H 0.07 0.02 -0.04 -0.55 7.97 7.47 2waqA1 TRP 125 HA -0.01 0.17 0.84 -0.75 4.62 4.86 2waqA1 TRP 125 HB2 -0.00 -0.01 -0.02 -0.04 3.23 3.15 2waqA1 TRP 125 HB3 0.00 0.01 0.07 -0.04 3.23 3.27 2waqA1 TRP 125 HD1 -0.00 -0.08 0.13 -0.04 7.22 7.23 2waqA1 TRP 125 HE1 0.00 0.01 0.02 -0.04 10.20 10.20 2waqA1 TRP 125 HE3 -0.00 -0.05 -0.07 -0.04 7.59 7.43 2waqA1 TRP 125 HZ2 -0.00 0.02 -0.00 -0.04 7.44 7.41 2waqA1 TRP 125 HZ3 -0.00 -0.00 -0.02 -0.04 7.13 7.06 2waqA1 TRP 125 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 2waqA1 PRO 126 HA 0.08 0.09 0.70 -0.51 4.44 4.80 2waqA1 PRO 126 HB2 0.03 0.22 -0.02 -0.04 2.28 2.46 2waqA1 PRO 126 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 2waqA1 PRO 126 HG2 0.00 0.11 -0.06 -0.04 2.03 2.04 2waqA1 PRO 126 HG3 0.03 0.37 -0.16 -0.04 2.03 2.24 2waqA1 PRO 126 HD2 0.03 -0.20 -0.25 -0.04 3.68 3.22 2waqA1 PRO 126 HD3 0.11 0.12 -0.07 -0.04 3.65 3.77 2waqA1 SER 127 H 0.00 0.14 -0.32 -0.55 8.46 7.74 2waqA1 SER 127 HA -0.04 0.22 0.51 -0.75 4.49 4.43 2waqA1 SER 127 HB2 -0.08 0.07 -0.01 -0.04 3.95 3.89 2waqA1 SER 127 HB3 -0.07 0.09 0.04 -0.04 3.93 3.95 2waqA1 ALA 128 H 0.09 0.02 -0.34 -0.55 8.40 7.63 2waqA1 ALA 128 HA 0.05 0.13 0.54 -0.75 4.34 4.31 2waqA1 ALA 128 HB3 0.30 0.06 0.12 -0.04 1.41 1.84 2waqA1 ALA 129 H 0.09 0.36 -0.28 -0.55 8.40 8.02 2waqA1 ALA 129 HA 0.05 -0.02 0.57 -0.75 4.34 4.19 2waqA1 ALA 129 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 2waqA1 ARG 130 H -0.00 0.19 -0.55 -0.55 8.46 7.54 2waqA1 ARG 130 HA -0.03 0.17 0.71 -0.75 4.34 4.44 2waqA1 ARG 130 HB2 -0.06 -0.05 0.17 -0.04 1.90 1.92 2waqA1 ARG 130 HB3 -0.08 0.26 -0.04 -0.04 1.80 1.90 2waqA1 ARG 130 HG2 -0.04 0.17 -0.08 -0.04 1.67 1.68 2waqA1 ARG 130 HG3 -0.02 -0.07 -0.05 -0.04 1.67 1.50 2waqA1 ARG 130 HD2 -0.05 -0.14 -0.13 -0.04 3.22 2.86 2waqA1 ARG 130 HD3 -0.08 -0.08 -0.04 -0.04 3.22 2.98 2waqA1 ARG 131 H -0.04 0.08 -0.72 -0.55 8.46 7.23 2waqA1 ARG 131 HA -0.17 0.19 0.95 -0.75 4.34 4.56 2waqA1 ARG 131 HB2 -0.07 0.03 0.17 -0.04 1.90 1.99 2waqA1 ARG 131 HB3 -0.24 -0.09 0.04 -0.04 1.80 1.47 2waqA1 ARG 131 HG2 -0.13 0.05 0.05 -0.04 1.67 1.59 2waqA1 ARG 131 HG3 -0.09 0.24 -0.14 -0.04 1.67 1.63 2waqA1 ARG 131 HD2 -0.05 -0.05 -0.05 -0.04 3.22 3.02 2waqA1 ARG 131 HD3 -0.10 -0.07 -0.00 -0.04 3.22 3.00 2waqA1 LEU 132 H -0.02 0.58 0.23 -0.55 8.37 8.61 2waqA1 LEU 132 HA 0.17 0.05 0.56 -0.75 4.35 4.38 2waqA1 LEU 132 HB2 0.06 0.07 0.21 -0.04 1.64 1.94 2waqA1 LEU 132 HB3 0.09 -0.03 0.07 -0.04 1.64 1.73 2waqA1 LEU 132 HG 0.21 -0.03 0.09 -0.04 1.64 1.86 2waqA1 LEU 132 HD13 0.16 0.01 -0.02 -0.04 0.93 1.05 2waqA1 LEU 132 HD23 0.05 -0.02 0.00 -0.04 0.89 0.89 2waqA1 THR 133 H -0.05 0.12 -0.65 -0.55 8.28 7.15 2waqA1 THR 133 HA 0.02 0.07 0.69 -0.75 4.39 4.42 2waqA1 THR 133 HB -0.04 0.12 -0.14 -0.04 4.32 4.22 2waqA1 THR 133 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.12 2waqA1 GLU 134 H -0.14 0.17 -0.22 -0.55 8.60 7.87 2waqA1 GLU 134 HA -0.07 0.08 0.32 -0.75 4.29 3.86 2waqA1 GLU 134 HB2 -0.24 0.11 0.19 -0.04 2.09 2.11 2waqA1 GLU 134 HB3 -0.15 -0.02 0.05 -0.04 1.99 1.83 2waqA1 GLU 134 HG2 -0.11 -0.01 0.03 -0.04 2.34 2.22 2waqA1 GLU 134 HG3 -0.11 0.05 0.07 -0.04 2.34 2.31 2waqA1 TYR 135 H -0.11 0.21 -0.44 -0.55 8.29 7.40 2waqA1 TYR 135 HA -0.01 0.09 0.45 -0.75 4.56 4.34 2waqA1 TYR 135 HB2 -0.00 0.05 0.01 -0.04 3.06 3.07 2waqA1 TYR 135 HB3 0.00 -0.02 -0.04 -0.04 2.98 2.88 2waqA1 TYR 135 HD2 0.00 0.01 0.05 -0.04 7.15 7.17 2waqA1 TYR 135 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 2waqA1 VAL 136 H 0.10 0.26 -0.19 -0.55 8.24 7.86 2waqA1 VAL 136 HA 0.06 0.12 0.56 -0.75 4.13 4.11 2waqA1 VAL 136 HB 0.06 -0.03 0.06 -0.04 2.12 2.16 2waqA1 VAL 136 HG13 0.03 0.06 -0.05 -0.04 0.97 0.96 2waqA1 VAL 136 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 2waqA1 LYS 137 H 0.01 0.18 -0.31 -0.55 8.42 7.74 2waqA1 LYS 137 HA -0.00 0.09 0.51 -0.75 4.32 4.17 2waqA1 LYS 137 HB2 -0.04 -0.01 0.11 -0.04 1.87 1.89 2waqA1 LYS 137 HB3 -0.04 0.05 -0.01 -0.04 1.79 1.76 2waqA1 LYS 137 HG2 -0.02 0.30 0.11 -0.04 1.46 1.81 2waqA1 LYS 137 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.36 2waqA1 LYS 137 HD2 -0.06 -0.12 -0.21 -0.04 1.69 1.26 2waqA1 LYS 137 HD3 -0.05 0.06 -0.03 -0.04 1.68 1.61 2waqA1 LYS 137 HE2 -0.03 0.06 -0.09 -0.04 2.99 2.88 2waqA1 LYS 137 HE3 -0.02 -0.10 -0.18 -0.04 2.99 2.65 2waqA1 LYS 138 H 0.01 0.37 -0.23 -0.55 8.42 8.01 2waqA1 LYS 138 HA -0.02 0.25 0.65 -0.75 4.32 4.46 2waqA1 LYS 138 HB2 0.04 0.05 0.06 -0.04 1.87 1.98 2waqA1 LYS 138 HB3 0.01 -0.09 0.12 -0.04 1.79 1.79 2waqA1 LYS 138 HG2 -0.07 -0.02 0.01 -0.04 1.46 1.34 2waqA1 LYS 138 HG3 -0.04 0.16 0.05 -0.04 1.46 1.58 2waqA1 LYS 138 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2waqA1 LYS 138 HD3 0.00 -0.07 0.00 -0.04 1.68 1.58 2waqA1 LYS 138 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.84 2waqA1 LYS 138 HE3 -0.09 0.03 -0.06 -0.04 2.99 2.83 2waqA1 THR 139 H 0.03 0.13 -0.80 -0.55 8.28 7.09 2waqA1 THR 139 HA 0.03 0.16 0.81 -0.75 4.39 4.63 2waqA1 THR 139 HB 0.03 -0.07 0.21 -0.04 4.32 4.46 2waqA1 THR 139 HG23 0.02 -0.03 0.05 -0.04 1.22 1.22 2waqA1 ALA 140 H 0.02 0.42 -0.29 -0.55 8.40 8.01 2waqA1 ALA 140 HA 0.02 -0.01 0.75 -0.75 4.34 4.35 2waqA1 ALA 140 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 2waqA1 MET 141 H 0.01 0.05 0.12 -0.55 8.47 8.12 2waqA1 MET 141 HA 0.03 0.29 0.78 -0.75 4.52 4.87 2waqA1 MET 141 HB2 0.06 0.01 -0.04 -0.04 2.15 2.14 2waqA1 MET 141 HB3 0.05 -0.02 -0.00 -0.04 2.03 2.01 2waqA1 MET 141 HG2 0.21 0.00 0.05 -0.04 2.63 2.84 2waqA1 MET 141 HG3 0.16 -0.08 0.18 -0.04 2.56 2.77 2waqA1 MET 141 HE3 0.09 0.03 0.11 -0.04 2.10 2.29 2waqA1 LYS 142 H -0.01 -0.09 0.01 -0.55 8.42 7.78 2waqA1 LYS 142 HA -0.07 0.29 0.95 -0.75 4.32 4.74 2waqA1 LYS 142 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.83 2waqA1 LYS 142 HB3 -0.03 0.07 -0.09 -0.04 1.79 1.70 2waqA1 LYS 142 HG2 -0.08 0.11 -0.06 -0.04 1.46 1.39 2waqA1 LYS 142 HG3 -0.03 -0.10 -0.27 -0.04 1.46 1.02 2waqA1 LYS 142 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2waqA1 LYS 142 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 2waqA1 LYS 142 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2waqA1 LYS 142 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 2waqA1 ALA 143 H -0.01 0.01 0.04 -0.55 8.40 7.89 2waqA1 ALA 143 HA -0.01 0.02 0.23 -0.75 4.34 3.83 2waqA1 ALA 143 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 2waqA1 GLN 144 H -0.01 0.03 0.27 -0.55 8.47 8.21 2waqA1 GLN 144 HA -0.01 0.17 0.93 -0.75 4.36 4.70 2waqA1 GLN 144 HB2 -0.01 0.03 0.12 -0.04 2.15 2.25 2waqA1 GLN 144 HB3 -0.01 -0.06 0.18 -0.04 2.02 2.08 2waqA1 GLN 144 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.29 2waqA1 GLN 144 HG3 -0.01 0.01 0.09 -0.04 2.39 2.44 2waqA1 GLN 144 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 2waqA1 GLN 144 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2waqA1 VAL 145 H -0.01 0.05 0.08 -0.55 8.24 7.81 2waqA1 VAL 145 HA -0.03 0.11 0.49 -0.75 4.13 3.95 2waqA1 VAL 145 HB -0.01 0.09 -0.01 -0.04 2.12 2.15 2waqA1 VAL 145 HG13 -0.01 -0.03 0.06 -0.04 0.97 0.96 2waqA1 VAL 145 HG23 -0.02 -0.00 -0.02 -0.04 0.95 0.87 2waqA1 CYS 146 H -0.05 0.25 0.14 -0.55 8.50 8.30 2waqA1 CYS 146 HA -0.03 0.25 1.04 -0.75 4.58 5.09 2waqA1 CYS 146 HB2 -0.05 0.00 -0.00 -0.04 2.97 2.88 2waqA1 CYS 146 HB3 -0.02 0.19 -0.03 -0.04 2.97 3.06 2waqA1 PRO 147 HA -0.15 0.07 0.78 -0.51 4.44 4.63 2waqA1 PRO 147 HB2 0.06 -0.00 0.25 -0.04 2.28 2.54 2waqA1 PRO 147 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 2waqA1 PRO 147 HG2 0.02 0.06 0.12 -0.04 2.03 2.19 2waqA1 PRO 147 HG3 0.01 -0.03 0.08 -0.04 2.03 2.05 2waqA1 PRO 147 HD2 0.00 0.32 0.19 -0.04 3.68 4.14 2waqA1 PRO 147 HD3 -0.01 0.10 0.28 -0.04 3.65 3.97 2waqA1 HIS 148 H -0.27 0.29 -0.27 -0.55 8.41 7.62 2waqA1 HIS 148 HA 0.01 0.10 0.39 -0.75 4.63 4.37 2waqA1 HIS 148 HB2 0.01 0.15 0.15 -0.04 3.26 3.54 2waqA1 HIS 148 HB3 0.02 -0.05 0.21 -0.04 3.20 3.34 2waqA1 HIS 148 HD2 0.01 -0.02 0.03 -0.04 6.97 6.95 2waqA1 HIS 148 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 2waqA1 CYS 149 H 0.13 0.15 0.22 -0.55 8.50 8.45 2waqA1 CYS 149 HA 0.06 0.15 0.74 -0.75 4.58 4.78 2waqA1 CYS 149 HB2 0.05 0.04 0.01 -0.04 2.97 3.03 2waqA1 CYS 149 HB3 0.04 -0.02 0.11 -0.04 2.97 3.06 2waqA1 GLY 150 H 0.06 0.14 0.08 -0.55 8.43 8.16 2waqA1 GLY 150 HA2 0.06 0.10 0.66 -0.51 4.01 4.31 2waqA1 GLY 150 HA3 0.07 -0.03 0.36 -0.51 4.01 3.90 2waqA1 GLU 151 H 0.09 0.06 -0.00 -0.55 8.60 8.21 2waqA1 GLU 151 HA 0.09 0.25 0.72 -0.75 4.29 4.59 2waqA1 GLU 151 HB2 0.08 -0.06 0.12 -0.04 2.09 2.19 2waqA1 GLU 151 HB3 0.10 -0.02 0.16 -0.04 1.99 2.19 2waqA1 GLU 151 HG2 0.06 0.05 -0.39 -0.04 2.34 2.02 2waqA1 GLU 151 HG3 0.05 -0.07 -0.03 -0.04 2.34 2.25 2waqA1 LYS 152 H 0.11 0.12 0.17 -0.55 8.42 8.27 2waqA1 LYS 152 HA 0.32 0.25 0.91 -0.75 4.32 5.05 2waqA1 LYS 152 HB2 -0.00 0.04 -0.07 -0.04 1.87 1.80 2waqA1 LYS 152 HB3 0.14 0.06 0.02 -0.04 1.79 1.97 2waqA1 LYS 152 HG2 0.09 0.03 -0.02 -0.04 1.46 1.52 2waqA1 LYS 152 HG3 0.12 -0.07 0.01 -0.04 1.46 1.48 2waqA1 LYS 152 HD2 0.06 -0.04 0.09 -0.04 1.69 1.76 2waqA1 LYS 152 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 2waqA1 LYS 152 HE2 0.05 0.02 -0.00 -0.04 2.99 3.02 2waqA1 LYS 152 HE3 0.06 0.00 0.03 -0.04 2.99 3.04 2waqA1 GLN 153 H -0.23 0.24 0.20 -0.55 8.47 8.14 2waqA1 GLN 153 HA 0.10 0.13 0.87 -0.75 4.36 4.71 2waqA1 GLN 153 HB2 0.09 -0.02 -0.13 -0.04 2.15 2.06 2waqA1 GLN 153 HB3 -0.00 0.05 0.02 -0.04 2.02 2.05 2waqA1 GLN 153 HG2 0.14 -0.11 0.05 -0.04 2.40 2.43 2waqA1 GLN 153 HG3 0.14 -0.01 0.03 -0.04 2.39 2.51 2waqA1 GLN 153 HE21 0.06 -0.07 1.05 -0.04 6.97 7.97 2waqA1 GLN 153 HE22 0.05 -0.02 0.23 -0.04 7.69 7.90 2waqA1 PHE 154 H 0.36 0.11 0.09 -0.55 8.34 8.35 2waqA1 PHE 154 HA -0.07 0.16 0.73 -0.75 4.62 4.68 2waqA1 PHE 154 HB2 -0.03 -0.04 0.15 -0.04 3.15 3.18 2waqA1 PHE 154 HB3 -0.02 -0.03 0.06 -0.04 3.06 3.02 2waqA1 PHE 154 HD2 -0.01 -0.09 0.05 -0.04 7.28 7.18 2waqA1 PHE 154 HE2 -0.01 -0.04 -0.03 -0.04 7.38 7.27 2waqA1 PHE 154 HZ -0.04 -0.05 -0.02 -0.04 7.32 7.17 2waqA1 LYS 155 H 0.01 0.05 0.12 -0.55 8.42 8.05 2waqA1 LYS 155 HA -0.23 0.15 0.38 -0.75 4.32 3.88 2waqA1 LYS 155 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.88 2waqA1 LYS 155 HB3 -0.18 0.04 -0.02 -0.04 1.79 1.58 2waqA1 LYS 155 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.44 2waqA1 LYS 155 HG3 -0.06 0.10 0.11 -0.04 1.46 1.57 2waqA1 LYS 155 HD2 0.15 -0.02 0.10 -0.04 1.69 1.88 2waqA1 LYS 155 HD3 0.04 -0.00 0.07 -0.04 1.68 1.75 2waqA1 LYS 155 HE2 -0.00 0.04 0.03 -0.04 2.99 3.02 2waqA1 LYS 155 HE3 -0.01 -0.06 0.07 -0.04 2.99 2.95 2waqA1 ILE 156 H -0.29 0.09 0.08 -0.55 8.25 7.58 2waqA1 ILE 156 HA -0.16 0.01 0.24 -0.75 4.18 3.52 2waqA1 ILE 156 HB -0.07 -0.03 0.09 -0.04 1.89 1.84 2waqA1 ILE 156 HG12 -0.16 0.05 0.18 -0.04 1.49 1.51 2waqA1 ILE 156 HG13 -0.08 -0.04 0.11 -0.04 1.21 1.16 2waqA1 ILE 156 HG23 -0.12 0.09 0.05 -0.04 0.93 0.91 2waqA1 ILE 156 HD13 -0.03 0.03 0.12 -0.04 0.88 0.97 2waqA1 LEU 175 HA 0.17 -0.00 0.18 -0.75 4.35 3.94 2waqA1 LEU 175 HB2 0.10 -0.03 -0.00 -0.04 1.64 1.68 2waqA1 LEU 175 HB3 0.18 -0.01 -0.02 -0.04 1.64 1.74 2waqA1 LEU 175 HG 0.12 0.01 0.02 -0.04 1.64 1.75 2waqA1 LEU 175 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.97 2waqA1 LEU 175 HD23 0.17 -0.00 0.02 -0.04 0.89 1.04 2waqA1 THR 176 H 0.12 0.26 0.05 -0.55 8.28 8.16 2waqA1 THR 176 HA 0.52 0.26 0.87 -0.75 4.39 5.28 2waqA1 THR 176 HB -0.04 -0.10 0.11 -0.04 4.32 4.24 2waqA1 THR 176 HG23 -0.44 -0.04 0.02 -0.04 1.22 0.72 2waqA1 PRO 177 HA 0.13 0.04 0.32 -0.51 4.44 4.42 2waqA1 PRO 177 HB2 0.23 0.26 -0.07 -0.04 2.28 2.66 2waqA1 PRO 177 HB3 0.17 -0.07 -0.16 -0.04 2.02 1.91 2waqA1 PRO 177 HG2 0.41 0.17 0.14 -0.04 2.03 2.71 2waqA1 PRO 177 HG3 0.20 -0.03 0.08 -0.04 2.03 2.24 2waqA1 PRO 177 HD2 0.84 0.14 0.23 -0.04 3.68 4.85 2waqA1 PRO 177 HD3 0.54 0.25 0.12 -0.04 3.65 4.52 2waqA1 SER 178 H 0.08 0.18 -0.21 -0.55 8.46 7.96 2waqA1 SER 178 HA 0.04 0.10 0.46 -0.75 4.49 4.34 2waqA1 SER 178 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 2waqA1 SER 178 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 2waqA1 ASP 179 H 0.02 0.36 -0.24 -0.55 8.40 8.00 2waqA1 ASP 179 HA 0.00 0.12 0.71 -0.75 4.63 4.70 2waqA1 ASP 179 HB2 0.02 0.13 0.14 -0.04 2.71 2.96 2waqA1 ASP 179 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 2waqA1 ILE 180 H 0.05 0.28 -0.09 -0.55 8.25 7.95 2waqA1 ILE 180 HA 0.03 0.12 0.46 -0.75 4.18 4.03 2waqA1 ILE 180 HB 0.06 0.05 0.01 -0.04 1.89 1.97 2waqA1 ILE 180 HG12 0.08 0.06 -0.10 -0.04 1.49 1.49 2waqA1 ILE 180 HG13 0.09 0.16 -0.17 -0.04 1.21 1.24 2waqA1 ILE 180 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.82 2waqA1 ILE 180 HD13 0.11 -0.01 -0.25 -0.04 0.88 0.69 2waqA1 ARG 181 H 0.03 0.42 -0.18 -0.55 8.46 8.18 2waqA1 ARG 181 HA -0.04 0.05 0.47 -0.75 4.34 4.07 2waqA1 ARG 181 HB2 0.03 0.05 0.06 -0.04 1.90 2.00 2waqA1 ARG 181 HB3 0.02 0.07 0.03 -0.04 1.80 1.88 2waqA1 ARG 181 HG2 0.01 -0.03 -0.12 -0.04 1.67 1.49 2waqA1 ARG 181 HG3 -0.01 -0.07 0.10 -0.04 1.67 1.65 2waqA1 ARG 181 HD2 0.06 0.17 -0.01 -0.04 3.22 3.39 2waqA1 ARG 181 HD3 0.05 -0.05 -0.07 -0.04 3.22 3.12 2waqA1 GLU 182 H 0.00 0.23 -0.40 -0.55 8.60 7.88 2waqA1 GLU 182 HA -0.01 0.03 0.47 -0.75 4.29 4.03 2waqA1 GLU 182 HB2 -0.00 0.18 0.12 -0.04 2.09 2.34 2waqA1 GLU 182 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.96 2waqA1 GLU 182 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.30 2waqA1 GLU 182 HG3 -0.00 0.19 0.13 -0.04 2.34 2.61 2waqA1 ARG 183 H -0.01 0.24 -0.54 -0.55 8.46 7.59 2waqA1 ARG 183 HA -0.01 0.15 0.56 -0.75 4.34 4.28 2waqA1 ARG 183 HB2 -0.00 0.17 0.11 -0.04 1.90 2.14 2waqA1 ARG 183 HB3 -0.00 -0.08 -0.01 -0.04 1.80 1.67 2waqA1 ARG 183 HG2 0.01 0.06 0.05 -0.04 1.67 1.76 2waqA1 ARG 183 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 2waqA1 ARG 183 HD2 0.03 -0.00 -0.08 -0.04 3.22 3.12 2waqA1 ARG 183 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 2waqA1 LEU 184 H -0.07 0.26 -0.39 -0.55 8.37 7.63 2waqA1 LEU 184 HA -0.14 0.14 0.62 -0.75 4.35 4.22 2waqA1 LEU 184 HB2 -0.16 0.07 0.03 -0.04 1.64 1.54 2waqA1 LEU 184 HB3 -0.32 -0.17 -0.06 -0.04 1.64 1.05 2waqA1 LEU 184 HG -0.10 0.20 -0.10 -0.04 1.64 1.60 2waqA1 LEU 184 HD13 -0.20 -0.01 -0.17 -0.04 0.93 0.51 2waqA1 LEU 184 HD23 -0.33 -0.01 -0.10 -0.04 0.89 0.41 2waqA1 GLU 185 H -0.07 0.32 -0.25 -0.55 8.60 8.05 2waqA1 GLU 185 HA -0.12 0.14 0.77 -0.75 4.29 4.33 2waqA1 GLU 185 HB2 -0.05 0.07 0.07 -0.04 2.09 2.14 2waqA1 GLU 185 HB3 -0.04 0.05 0.05 -0.04 1.99 2.01 2waqA1 GLU 185 HG2 -0.04 -0.01 0.12 -0.04 2.34 2.37 2waqA1 GLU 185 HG3 -0.07 -0.04 0.05 -0.04 2.34 2.25 2waqA1 LYS 186 H -0.07 0.16 -0.60 -0.55 8.42 7.36 2waqA1 LYS 186 HA -0.03 0.14 0.76 -0.75 4.32 4.43 2waqA1 LYS 186 HB2 -0.03 0.22 -0.07 -0.04 1.87 1.96 2waqA1 LYS 186 HB3 -0.02 -0.09 -0.01 -0.04 1.79 1.63 2waqA1 LYS 186 HG2 -0.02 -0.06 -0.08 -0.04 1.46 1.26 2waqA1 LYS 186 HG3 -0.03 0.07 -0.19 -0.04 1.46 1.27 2waqA1 LYS 186 HD2 -0.01 0.04 -0.15 -0.04 1.69 1.53 2waqA1 LYS 186 HD3 -0.01 0.13 -0.19 -0.04 1.68 1.56 2waqA1 LYS 186 HE2 -0.01 -0.09 0.00 -0.04 2.99 2.85 2waqA1 LYS 186 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 2waqA1 VAL 187 H -0.08 0.18 -0.23 -0.55 8.24 7.56 2waqA1 VAL 187 HA -0.02 0.09 0.81 -0.75 4.13 4.25 2waqA1 VAL 187 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 2waqA1 VAL 187 HG13 0.02 -0.00 0.07 -0.04 0.97 1.01 2waqA1 VAL 187 HG23 -0.12 0.03 0.14 -0.04 0.95 0.96 2waqA1 PRO 188 HA -0.05 0.21 0.43 -0.51 4.44 4.51 2waqA1 PRO 188 HB2 -0.03 -0.17 0.16 -0.04 2.28 2.20 2waqA1 PRO 188 HB3 -0.03 0.14 0.10 -0.04 2.02 2.19 2waqA1 PRO 188 HG2 -0.02 -0.19 0.04 -0.04 2.03 1.82 2waqA1 PRO 188 HG3 -0.02 0.10 0.07 -0.04 2.03 2.15 2waqA1 PRO 188 HD2 -0.02 -0.00 0.25 -0.04 3.68 3.87 2waqA1 PRO 188 HD3 -0.02 0.45 0.19 -0.04 3.65 4.22 2waqA1 GLU 189 H -0.04 0.17 0.17 -0.55 8.60 8.35 2waqA1 GLU 189 HA -0.05 0.17 0.43 -0.75 4.29 4.09 2waqA1 GLU 189 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 2waqA1 GLU 189 HB3 -0.03 0.04 0.06 -0.04 1.99 2.02 2waqA1 GLU 189 HG2 -0.04 0.11 0.07 -0.04 2.34 2.44 2waqA1 GLU 189 HG3 -0.04 -0.04 0.12 -0.04 2.34 2.35 2waqA1 SER 190 H -0.02 0.06 -0.12 -0.55 8.46 7.83 2waqA1 SER 190 HA -0.02 0.14 0.47 -0.75 4.49 4.32 2waqA1 SER 190 HB2 -0.03 0.04 0.00 -0.04 3.95 3.93 2waqA1 SER 190 HB3 -0.03 0.01 0.06 -0.04 3.93 3.93 2waqA1 ASP 191 H -0.01 0.10 -0.36 -0.55 8.40 7.59 2waqA1 ASP 191 HA 0.00 0.06 0.34 -0.75 4.63 4.27 2waqA1 ASP 191 HB2 0.01 0.19 0.01 -0.04 2.71 2.88 2waqA1 ASP 191 HB3 0.03 0.05 0.02 -0.04 2.70 2.77 2waqA1 VAL 192 H 0.02 0.30 -0.21 -0.55 8.24 7.81 2waqA1 VAL 192 HA 0.15 0.11 0.48 -0.75 4.13 4.11 2waqA1 VAL 192 HB 0.15 -0.03 -0.22 -0.04 2.12 1.97 2waqA1 VAL 192 HG13 0.12 0.01 -0.01 -0.04 0.97 1.06 2waqA1 VAL 192 HG23 -0.01 0.05 -0.05 -0.04 0.95 0.90 2waqA1 GLU 193 H 0.02 0.24 -0.28 -0.55 8.60 8.02 2waqA1 GLU 193 HA 0.01 0.19 0.46 -0.75 4.29 4.20 2waqA1 GLU 193 HB2 -0.02 0.02 0.16 -0.04 2.09 2.21 2waqA1 GLU 193 HB3 -0.03 -0.01 -0.00 -0.04 1.99 1.92 2waqA1 GLU 193 HG2 -0.01 0.09 0.12 -0.04 2.34 2.50 2waqA1 GLU 193 HG3 -0.01 0.11 0.12 -0.04 2.34 2.52 2waqA1 ILE 194 H -0.00 0.31 -0.18 -0.55 8.25 7.82 2waqA1 ILE 194 HA -0.02 0.07 0.45 -0.75 4.18 3.92 2waqA1 ILE 194 HB -0.02 0.06 0.02 -0.04 1.89 1.91 2waqA1 ILE 194 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.42 2waqA1 ILE 194 HG13 -0.02 0.28 0.14 -0.04 1.21 1.58 2waqA1 ILE 194 HG23 -0.02 -0.00 0.01 -0.04 0.93 0.88 2waqA1 ILE 194 HD13 -0.02 -0.07 -0.09 -0.04 0.88 0.66 2waqA1 LEU 195 H 0.00 0.18 -0.27 -0.55 8.37 7.74 2waqA1 LEU 195 HA -0.06 0.08 0.55 -0.75 4.35 4.17 2waqA1 LEU 195 HB2 0.06 0.05 0.11 -0.04 1.64 1.82 2waqA1 LEU 195 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 2waqA1 LEU 195 HG -0.05 -0.02 0.07 -0.04 1.64 1.60 2waqA1 LEU 195 HD13 -0.22 -0.01 -0.01 -0.04 0.93 0.65 2waqA1 LEU 195 HD23 -0.12 0.01 -0.00 -0.04 0.89 0.73 2waqA1 GLY 196 H -0.01 0.21 -0.10 -0.55 8.43 7.98 2waqA1 GLY 196 HA2 -0.13 0.06 0.25 -0.51 4.01 3.68 2waqA1 GLY 196 HA3 -0.26 0.15 0.89 -0.51 4.01 4.28 2waqA1 TYR 197 H 0.05 0.35 0.20 -0.55 8.29 8.34 2waqA1 TYR 197 HA -0.01 0.13 0.74 -0.75 4.56 4.66 2waqA1 TYR 197 HB2 0.05 0.02 -0.07 -0.04 3.06 3.03 2waqA1 TYR 197 HB3 0.04 -0.04 0.01 -0.04 2.98 2.95 2waqA1 TYR 197 HD2 -0.08 -0.05 -0.12 -0.04 7.15 6.86 2waqA1 TYR 197 HE2 -0.14 -0.01 -0.10 -0.04 6.85 6.56 2waqA1 ASP 198 H 0.15 0.11 0.10 -0.55 8.40 8.22 2waqA1 ASP 198 HA 0.03 0.21 0.76 -0.75 4.63 4.87 2waqA1 ASP 198 HB2 0.05 0.08 0.09 -0.04 2.71 2.89 2waqA1 ASP 198 HB3 0.05 -0.08 0.13 -0.04 2.70 2.75 2waqA1 PRO 199 HA -0.11 0.25 0.86 -0.51 4.44 4.93 2waqA1 PRO 199 HB2 -0.04 -0.03 0.08 -0.04 2.28 2.25 2waqA1 PRO 199 HB3 -0.04 0.04 0.18 -0.04 2.02 2.16 2waqA1 PRO 199 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 2waqA1 PRO 199 HG3 -0.02 0.10 0.11 -0.04 2.03 2.18 2waqA1 PRO 199 HD2 0.00 -0.02 0.28 -0.04 3.68 3.90 2waqA1 PRO 199 HD3 0.00 0.28 0.29 -0.04 3.65 4.18 2waqA1 THR 200 H 0.01 -0.03 0.01 -0.55 8.28 7.72 2waqA1 THR 200 HA 0.07 0.25 0.89 -0.75 4.39 4.86 2waqA1 THR 200 HB 0.05 -0.07 0.13 -0.04 4.32 4.39 2waqA1 THR 200 HG23 0.07 0.01 -0.06 -0.04 1.22 1.20 2waqA1 THR 201 H 0.08 0.03 0.12 -0.55 8.28 7.95 2waqA1 THR 201 HA 0.14 0.11 0.35 -0.75 4.39 4.23 2waqA1 THR 201 HB 0.09 0.06 0.06 -0.04 4.32 4.49 2waqA1 THR 201 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.04 2waqA1 SER 202 H 0.08 0.08 -0.25 -0.55 8.46 7.82 2waqA1 SER 202 HA 0.30 0.21 0.78 -0.75 4.49 5.02 2waqA1 SER 202 HB2 -0.03 0.06 0.04 -0.04 3.95 3.97 2waqA1 SER 202 HB3 0.08 -0.12 0.01 -0.04 3.93 3.85 2waqA1 ARG 203 H -0.18 0.20 0.11 -0.55 8.46 8.04 2waqA1 ARG 203 HA -0.50 0.29 0.65 -0.75 4.34 4.03 2waqA1 ARG 203 HB2 -3.13 -0.05 -0.06 -0.04 1.90 -1.39 2waqA1 ARG 203 HB3 -1.23 -0.10 0.02 -0.04 1.80 0.45 2waqA1 ARG 203 HG2 -0.57 0.10 0.14 -0.04 1.67 1.30 2waqA1 ARG 203 HG3 -1.09 0.06 -0.38 -0.04 1.67 0.21 2waqA1 ARG 203 HD2 -0.38 0.10 0.06 -0.04 3.22 2.96 2waqA1 ARG 203 HD3 -0.92 -0.09 -0.02 -0.04 3.22 2.15 2waqA1 PRO 204 HA -0.62 0.05 0.38 -0.51 4.44 3.74 2waqA1 PRO 204 HB2 -0.81 0.06 0.00 -0.04 2.28 1.49 2waqA1 PRO 204 HB3 -2.06 0.05 0.10 -0.04 2.02 0.08 2waqA1 PRO 204 HG2 -0.49 0.16 0.17 -0.04 2.03 1.83 2waqA1 PRO 204 HG3 -0.57 0.08 0.12 -0.04 2.03 1.62 2waqA1 PRO 204 HD2 -0.49 0.16 0.26 -0.04 3.68 3.57 2waqA1 PRO 204 HD3 -0.40 0.16 0.15 -0.04 3.65 3.52 2waqA1 GLU 205 H -0.53 0.18 -0.21 -0.55 8.60 7.48 2waqA1 GLU 205 HA -0.16 0.07 0.41 -0.75 4.29 3.85 2waqA1 GLU 205 HB2 -0.35 -0.02 -0.05 -0.04 2.09 1.63 2waqA1 GLU 205 HB3 -0.04 0.03 0.01 -0.04 1.99 1.95 2waqA1 GLU 205 HG2 -0.13 0.01 -0.11 -0.04 2.34 2.07 2waqA1 GLU 205 HG3 -0.21 -0.05 -0.36 -0.04 2.34 1.67 2waqA1 TRP 206 H -0.32 0.26 -0.39 -0.55 7.97 6.97 2waqA1 TRP 206 HA -0.07 0.18 0.46 -0.75 4.62 4.43 2waqA1 TRP 206 HB2 -0.16 0.00 -0.05 -0.04 3.23 2.98 2waqA1 TRP 206 HB3 -0.10 0.07 -0.14 -0.04 3.23 3.02 2waqA1 TRP 206 HD1 -0.07 0.09 -0.27 -0.04 7.22 6.93 2waqA1 TRP 206 HE1 -0.06 0.01 -0.04 -0.04 10.20 10.07 2waqA1 TRP 206 HE3 -0.10 0.04 -0.03 -0.04 7.59 7.47 2waqA1 TRP 206 HZ2 -0.05 -0.02 -0.02 -0.04 7.44 7.31 2waqA1 TRP 206 HZ3 -0.05 0.15 -0.42 -0.04 7.13 6.78 2waqA1 TRP 206 HH2 -0.04 0.11 -0.02 -0.04 7.19 7.20 2waqA1 MET 207 H -0.14 0.23 -0.32 -0.55 8.47 7.69 2waqA1 MET 207 HA -0.20 0.02 0.51 -0.75 4.52 4.08 2waqA1 MET 207 HB2 -0.15 0.22 0.11 -0.04 2.15 2.29 2waqA1 MET 207 HB3 -0.01 -0.12 -0.03 -0.04 2.03 1.83 2waqA1 MET 207 HG2 -1.12 -0.05 0.00 -0.04 2.63 1.42 2waqA1 MET 207 HG3 -0.48 0.04 -0.01 -0.04 2.56 2.07 2waqA1 MET 207 HE3 -0.30 0.00 -0.10 -0.04 2.10 1.66 2waqA1 ILE 208 H 0.01 0.21 -0.19 -0.55 8.25 7.73 2waqA1 ILE 208 HA 0.14 0.01 0.63 -0.75 4.18 4.20 2waqA1 ILE 208 HB 0.04 0.11 0.08 -0.04 1.89 2.07 2waqA1 ILE 208 HG12 0.09 -0.07 -0.12 -0.04 1.49 1.34 2waqA1 ILE 208 HG13 0.05 -0.08 -0.10 -0.04 1.21 1.04 2waqA1 ILE 208 HG23 0.09 0.01 -0.33 -0.04 0.93 0.66 2waqA1 ILE 208 HD13 0.02 0.03 -0.14 -0.04 0.88 0.74 2waqA1 LEU 209 H 0.17 0.56 0.23 -0.55 8.37 8.79 2waqA1 LEU 209 HA 0.13 0.16 0.47 -0.75 4.35 4.35 2waqA1 LEU 209 HB2 0.20 -0.06 0.05 -0.04 1.64 1.78 2waqA1 LEU 209 HB3 0.17 -0.00 -0.11 -0.04 1.64 1.66 2waqA1 LEU 209 HG 0.30 0.10 0.00 -0.04 1.64 2.00 2waqA1 LEU 209 HD13 0.49 -0.03 -0.05 -0.04 0.93 1.29 2waqA1 LEU 209 HD23 0.19 0.04 -0.04 -0.04 0.89 1.04 2waqA1 THR 210 H 0.07 0.06 0.24 -0.55 8.28 8.11 2waqA1 THR 210 HA 0.07 0.19 0.88 -0.75 4.39 4.78 2waqA1 THR 210 HB 0.03 -0.02 0.07 -0.04 4.32 4.36 2waqA1 THR 210 HG23 0.03 0.00 0.04 -0.04 1.22 1.25 2waqA1 VAL 211 H 0.03 0.06 0.23 -0.55 8.24 8.01 2waqA1 VAL 211 HA 0.04 0.33 1.06 -0.75 4.13 4.80 2waqA1 VAL 211 HB -0.06 -0.05 0.13 -0.04 2.12 2.10 2waqA1 VAL 211 HG13 -0.05 0.03 -0.24 -0.04 0.97 0.66 2waqA1 VAL 211 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.74 2waqA1 LEU 212 H 0.08 0.58 0.24 -0.55 8.37 8.72 2waqA1 LEU 212 HA 0.17 0.21 0.86 -0.75 4.35 4.83 2waqA1 LEU 212 HB2 0.14 -0.05 -0.08 -0.04 1.64 1.61 2waqA1 LEU 212 HB3 0.06 -0.03 0.09 -0.04 1.64 1.73 2waqA1 LEU 212 HG 0.29 0.10 -0.07 -0.04 1.64 1.92 2waqA1 LEU 212 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 2waqA1 LEU 212 HD23 -0.09 -0.01 -0.29 -0.04 0.89 0.45 2waqA1 PRO 213 HA 0.48 0.16 0.64 -0.51 4.44 5.21 2waqA1 PRO 213 HB2 0.38 0.02 -0.06 -0.04 2.28 2.59 2waqA1 PRO 213 HB3 0.26 0.07 0.01 -0.04 2.02 2.31 2waqA1 PRO 213 HG2 0.16 -0.01 0.08 -0.04 2.03 2.21 2waqA1 PRO 213 HG3 0.03 0.03 0.04 -0.04 2.03 2.10 2waqA1 PRO 213 HD2 0.27 0.04 0.18 -0.04 3.68 4.12 2waqA1 PRO 213 HD3 0.14 0.22 0.27 -0.04 3.65 4.24 2waqA1 VAL 214 H 0.17 0.37 -0.04 -0.55 8.24 8.19 2waqA1 VAL 214 HA 0.08 0.06 0.50 -0.75 4.13 4.01 2waqA1 VAL 214 HB -0.02 -0.19 -0.04 -0.04 2.12 1.83 2waqA1 VAL 214 HG13 -0.04 0.05 -0.10 -0.04 0.97 0.84 2waqA1 VAL 214 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 2waqA1 PRO 215 HA -0.57 0.07 0.39 -0.51 4.44 3.82 2waqA1 PRO 215 HB2 -0.06 0.05 -0.04 -0.04 2.28 2.19 2waqA1 PRO 215 HB3 0.07 0.00 0.10 -0.04 2.02 2.15 2waqA1 PRO 215 HG2 0.05 -0.00 0.01 -0.04 2.03 2.05 2waqA1 PRO 215 HG3 0.20 -0.00 0.05 -0.04 2.03 2.24 2waqA1 PRO 215 HD2 0.07 0.02 0.21 -0.04 3.68 3.94 2waqA1 PRO 215 HD3 0.26 0.25 0.24 -0.04 3.65 4.36 2waqA1 PRO 216 HA -0.21 0.34 0.63 -0.51 4.44 4.69 2waqA1 PRO 216 HB2 -0.21 -0.11 0.11 -0.04 2.28 2.03 2waqA1 PRO 216 HB3 -0.22 -0.13 0.31 -0.04 2.02 1.94 2waqA1 PRO 216 HG2 -0.39 0.05 0.08 -0.04 2.03 1.72 2waqA1 PRO 216 HG3 -0.64 0.02 -0.08 -0.04 2.03 1.29 2waqA1 PRO 216 HD2 -0.56 0.07 0.18 -0.04 3.68 3.33 2waqA1 PRO 216 HD3 -2.23 0.20 0.13 -0.04 3.65 1.71 2waqA1 ILE 217 H -0.06 0.41 0.26 -0.55 8.25 8.30 2waqA1 ILE 217 HA -0.04 0.16 0.36 -0.75 4.18 3.90 2waqA1 ILE 217 HB -0.03 0.15 0.08 -0.04 1.89 2.06 2waqA1 ILE 217 HG12 -0.02 -0.08 -0.05 -0.04 1.49 1.30 2waqA1 ILE 217 HG13 -0.02 0.07 0.07 -0.04 1.21 1.29 2waqA1 ILE 217 HG23 -0.01 0.05 -0.40 -0.04 0.93 0.53 2waqA1 ILE 217 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 2waqA1 THR 218 H -0.06 0.07 -0.34 -0.55 8.28 7.40 2waqA1 THR 218 HA -0.03 0.05 0.24 -0.75 4.39 3.90 2waqA1 THR 218 HB -0.06 0.01 -0.02 -0.04 4.32 4.20 2waqA1 THR 218 HG23 -0.03 0.03 0.01 -0.04 1.22 1.19 2waqA1 ILE 219 H -0.07 0.37 -0.37 -0.55 8.25 7.63 2waqA1 ILE 219 HA -0.03 0.11 0.56 -0.75 4.18 4.06 2waqA1 ILE 219 HB -0.05 0.12 -0.01 -0.04 1.89 1.90 2waqA1 ILE 219 HG12 -0.05 0.01 -0.06 -0.04 1.49 1.36 2waqA1 ILE 219 HG13 -0.10 -0.12 -0.02 -0.04 1.21 0.93 2waqA1 ILE 219 HG23 -0.01 -0.01 0.04 -0.04 0.93 0.91 2waqA1 ILE 219 HD13 -0.07 0.00 0.02 -0.04 0.88 0.79 2waqA1 ARG 220 H -0.03 0.29 -0.40 -0.55 8.46 7.76 2waqA1 ARG 220 HA -0.00 0.15 0.69 -0.75 4.34 4.42 2waqA1 ARG 220 HB2 0.01 -0.08 0.17 -0.04 1.90 1.95 2waqA1 ARG 220 HB3 0.02 -0.12 0.15 -0.04 1.80 1.80 2waqA1 ARG 220 HG2 0.05 -0.06 -0.10 -0.04 1.67 1.52 2waqA1 ARG 220 HG3 0.00 -0.04 -0.58 -0.04 1.67 1.02 2waqA1 ARG 220 HD2 -0.01 0.06 -0.18 -0.04 3.22 3.05 2waqA1 ARG 220 HD3 -0.03 0.10 -0.07 -0.04 3.22 3.18 2waqA1 PRO 221 HA -0.01 0.16 0.55 -0.51 4.44 4.64 2waqA1 PRO 221 HB2 -0.01 0.09 0.11 -0.04 2.28 2.43 2waqA1 PRO 221 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 2waqA1 PRO 221 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 2waqA1 PRO 221 HG3 -0.01 0.12 -0.01 -0.04 2.03 2.09 2waqA1 PRO 221 HD2 -0.00 0.03 0.07 -0.04 3.68 3.74 2waqA1 PRO 221 HD3 -0.01 0.23 -0.15 -0.04 3.65 3.67 2waqA1 SER 222 H -0.00 0.08 0.14 -0.55 8.46 8.13 2waqA1 SER 222 HA 0.00 0.26 0.78 -0.75 4.49 4.78 2waqA1 SER 222 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 2waqA1 SER 222 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.92 2waqA1 ILE 223 H 0.00 0.40 0.38 -0.55 8.25 8.49 2waqA1 ILE 223 HA -0.00 0.12 0.93 -0.75 4.18 4.47 2waqA1 MET 224 H -0.00 0.12 0.08 -0.55 8.47 8.13 2waqA1 MET 224 HA -0.00 0.28 0.87 -0.75 4.52 4.92 2waqA1 ALA 231 HA 0.00 -0.13 0.26 -0.75 4.34 3.71 2waqA1 ALA 231 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 2waqA1 GLU 232 H 0.00 0.02 0.17 -0.55 8.60 8.25 2waqA1 GLU 232 HA 0.01 0.07 0.76 -0.75 4.29 4.37 2waqA1 GLU 232 HB2 0.00 0.13 -0.34 -0.04 2.09 1.84 2waqA1 GLU 232 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 2waqA1 GLU 232 HG2 -0.00 -0.03 -0.08 -0.04 2.34 2.19 2waqA1 GLU 232 HG3 -0.00 -0.00 -0.17 -0.04 2.34 2.12 2waqA1 ASP 233 H 0.02 0.20 0.17 -0.55 8.40 8.24 2waqA1 ASP 233 HA 0.01 0.34 0.96 -0.75 4.63 5.18 2waqA1 ASP 233 HB2 0.02 -0.05 -0.02 -0.04 2.71 2.62 2waqA1 ASP 233 HB3 0.02 -0.13 0.10 -0.04 2.70 2.64 2waqA1 ASP 234 H 0.02 0.07 0.22 -0.55 8.40 8.16 2waqA1 ASP 234 HA 0.01 0.22 1.03 -0.75 4.63 5.14 2waqA1 ASP 234 HB2 0.00 0.04 -0.12 -0.04 2.71 2.60 2waqA1 ASP 234 HB3 0.01 0.04 0.06 -0.04 2.70 2.78 2waqA1 LEU 235 H 0.03 0.10 0.22 -0.55 8.37 8.18 2waqA1 LEU 235 HA 0.09 0.22 0.78 -0.75 4.35 4.68 2waqA1 LEU 235 HB2 0.05 0.05 0.12 -0.04 1.64 1.82 2waqA1 LEU 235 HB3 0.06 0.04 0.08 -0.04 1.64 1.78 2waqA1 LEU 235 HG 0.17 -0.01 0.13 -0.04 1.64 1.89 2waqA1 LEU 235 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 2waqA1 LEU 235 HD23 0.24 0.01 -0.10 -0.04 0.89 0.99 2waqA1 THR 236 H 0.04 0.02 -0.02 -0.55 8.28 7.77 2waqA1 THR 236 HA 0.00 0.18 0.42 -0.75 4.39 4.24 2waqA1 THR 236 HB 0.02 -0.05 -0.06 -0.04 4.32 4.19 2waqA1 THR 236 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 2waqA1 HIS 237 H 0.10 0.09 -0.46 -0.55 8.41 7.59 2waqA1 HIS 237 HA -0.07 0.08 0.29 -0.75 4.63 4.18 2waqA1 HIS 237 HB2 -0.06 0.05 -0.02 -0.04 3.26 3.20 2waqA1 HIS 237 HB3 -0.09 0.11 -0.00 -0.04 3.20 3.18 2waqA1 HIS 237 HD2 -0.05 0.03 -0.01 -0.04 6.97 6.88 2waqA1 HIS 237 HE1 -0.47 -0.01 -0.07 -0.04 7.75 7.16 2waqA1 LYS 238 H 0.10 0.27 -0.23 -0.55 8.42 8.00 2waqA1 LYS 238 HA 0.05 0.04 0.45 -0.75 4.32 4.11 2waqA1 LYS 238 HB2 0.16 0.02 -0.02 -0.04 1.87 1.99 2waqA1 LYS 238 HB3 0.12 -0.01 0.01 -0.04 1.79 1.88 2waqA1 LYS 238 HG2 0.10 0.14 0.14 -0.04 1.46 1.80 2waqA1 LYS 238 HG3 0.16 0.21 0.07 -0.04 1.46 1.84 2waqA1 LYS 238 HD2 0.33 -0.01 0.02 -0.04 1.69 1.99 2waqA1 LYS 238 HD3 0.10 -0.00 -0.06 -0.04 1.68 1.67 2waqA1 LYS 238 HE2 0.04 0.25 0.10 -0.04 2.99 3.35 2waqA1 LYS 238 HE3 0.10 -0.14 0.20 -0.04 2.99 3.11 2waqA1 LEU 239 H -0.01 0.23 -0.55 -0.55 8.37 7.50 2waqA1 LEU 239 HA -0.29 0.08 0.59 -0.75 4.35 3.97 2waqA1 LEU 239 HB2 -0.06 0.19 0.13 -0.04 1.64 1.86 2waqA1 LEU 239 HB3 -0.09 0.10 0.10 -0.04 1.64 1.71 2waqA1 LEU 239 HG -0.41 -0.04 0.03 -0.04 1.64 1.18 2waqA1 LEU 239 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 2waqA1 LEU 239 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.61 2waqA1 VAL 240 H -0.12 0.53 -0.04 -0.55 8.24 8.06 2waqA1 VAL 240 HA -0.12 0.08 0.58 -0.75 4.13 3.91 2waqA1 VAL 240 HB -0.23 0.10 0.15 -0.04 2.12 2.10 2waqA1 VAL 240 HG13 -0.15 -0.02 -0.10 -0.04 0.97 0.65 2waqA1 VAL 240 HG23 -0.10 0.08 0.02 -0.04 0.95 0.91 2waqA1 ASP 241 H -0.18 0.45 -0.22 -0.55 8.40 7.90 2waqA1 ASP 241 HA -0.25 -0.00 0.40 -0.75 4.63 4.03 2waqA1 ASP 241 HB2 -0.04 0.13 0.05 -0.04 2.71 2.81 2waqA1 ASP 241 HB3 -0.38 -0.04 0.11 -0.04 2.70 2.35 2waqA1 ILE 242 H -0.16 0.24 -1.05 -0.55 8.25 6.74 2waqA1 ILE 242 HA -0.11 0.08 0.81 -0.75 4.18 4.21 2waqA1 ILE 242 HB -0.16 0.27 0.08 -0.04 1.89 2.05 2waqA1 ILE 242 HG12 -0.04 -0.17 -0.25 -0.04 1.49 0.99 2waqA1 ILE 242 HG13 -0.09 0.12 -0.19 -0.04 1.21 1.00 2waqA1 ILE 242 HG23 -0.07 -0.03 -0.09 -0.04 0.93 0.70 2waqA1 ILE 242 HD13 -0.36 -0.01 0.01 -0.04 0.88 0.48 2waqA1 VAL 243 H -0.12 0.31 0.06 -0.55 8.24 7.95 2waqA1 VAL 243 HA -0.05 0.07 0.36 -0.75 4.13 3.76 2waqA1 VAL 243 HB -0.08 0.01 0.11 -0.04 2.12 2.13 2waqA1 VAL 243 HG13 -0.04 0.05 -0.09 -0.04 0.97 0.85 2waqA1 VAL 243 HG23 -0.08 0.07 0.09 -0.04 0.95 0.99 2waqA1 ARG 244 H -0.11 0.55 -0.13 -0.55 8.46 8.21 2waqA1 ARG 244 HA -0.06 0.05 0.44 -0.75 4.34 4.02 2waqA1 ARG 244 HB2 -0.10 0.08 0.04 -0.04 1.90 1.87 2waqA1 ARG 244 HB3 -0.14 0.02 -0.01 -0.04 1.80 1.63 2waqA1 ARG 244 HG2 -0.04 -0.05 -0.14 -0.04 1.67 1.39 2waqA1 ARG 244 HG3 -0.05 -0.01 -0.01 -0.04 1.67 1.56 2waqA1 ARG 244 HD2 -0.08 0.04 -0.07 -0.04 3.22 3.07 2waqA1 ARG 244 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.07 2waqA1 ILE 245 H -0.10 0.25 -0.36 -0.55 8.25 7.49 2waqA1 ILE 245 HA -0.00 0.01 0.55 -0.75 4.18 3.99 2waqA1 ILE 245 HB 0.00 0.13 0.06 -0.04 1.89 2.05 2waqA1 ILE 245 HG12 -0.19 0.12 0.05 -0.04 1.49 1.43 2waqA1 ILE 245 HG13 0.07 0.04 0.02 -0.04 1.21 1.30 2waqA1 ILE 245 HG23 0.07 -0.04 0.01 -0.04 0.93 0.93 2waqA1 ILE 245 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 2waqA1 ASN 246 H -0.03 0.60 -0.18 -0.55 8.53 8.37 2waqA1 ASN 246 HA 0.02 0.03 0.57 -0.75 4.76 4.62 2waqA1 ASN 246 HB2 -0.01 0.09 0.06 -0.04 2.88 2.98 2waqA1 ASN 246 HB3 -0.02 0.06 0.08 -0.04 2.79 2.88 2waqA1 ASN 246 HD21 0.01 0.35 0.08 -0.04 7.03 7.44 2waqA1 ASN 246 HD22 0.00 0.02 0.07 -0.04 7.74 7.79 2waqA1 GLU 247 H -0.01 0.06 -0.98 -0.55 8.60 7.13 2waqA1 GLU 247 HA -0.00 0.17 0.86 -0.75 4.29 4.57 2waqA1 GLU 247 HB2 -0.02 0.20 0.02 -0.04 2.09 2.25 2waqA1 GLU 247 HB3 -0.02 0.12 0.15 -0.04 1.99 2.21 2waqA1 GLU 247 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.23 2waqA1 GLU 247 HG3 -0.01 -0.09 -0.06 -0.04 2.34 2.14 2waqA1 ARG 248 H 0.00 0.36 0.16 -0.55 8.46 8.43 2waqA1 ARG 248 HA 0.01 0.05 0.49 -0.75 4.34 4.14 2waqA1 ARG 248 HB2 0.02 0.06 0.21 -0.04 1.90 2.15 2waqA1 ARG 248 HB3 0.02 -0.02 0.05 -0.04 1.80 1.81 2waqA1 ARG 248 HG2 0.00 -0.04 0.06 -0.04 1.67 1.66 2waqA1 ARG 248 HG3 -0.00 0.18 0.12 -0.04 1.67 1.93 2waqA1 ARG 248 HD2 0.01 0.00 0.02 -0.04 3.22 3.22 2waqA1 ARG 248 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2waqA1 LEU 249 H 0.03 0.47 -0.01 -0.55 8.37 8.31 2waqA1 LEU 249 HA 0.04 0.10 0.61 -0.75 4.35 4.34 2waqA1 LEU 249 HB2 0.05 0.09 0.13 -0.04 1.64 1.87 2waqA1 LEU 249 HB3 0.05 0.07 -0.04 -0.04 1.64 1.67 2waqA1 LEU 249 HG 0.08 -0.07 -0.01 -0.04 1.64 1.60 2waqA1 LEU 249 HD13 0.13 0.03 -0.04 -0.04 0.93 1.01 2waqA1 LEU 249 HD23 0.08 0.01 0.05 -0.04 0.89 0.99 2waqA1 LYS 250 H 0.02 0.08 -0.49 -0.55 8.42 7.48 2waqA1 LYS 250 HA 0.01 0.07 0.45 -0.75 4.32 4.10 2waqA1 LYS 250 HB2 0.01 0.06 0.07 -0.04 1.87 1.97 2waqA1 LYS 250 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.70 2waqA1 LYS 250 HG2 0.01 -0.07 0.06 -0.04 1.46 1.42 2waqA1 LYS 250 HG3 0.01 0.01 0.03 -0.04 1.46 1.48 2waqA1 LYS 250 HD2 0.00 0.17 0.18 -0.04 1.69 2.00 2waqA1 LYS 250 HD3 0.01 -0.10 0.07 -0.04 1.68 1.61 2waqA1 LYS 250 HE2 0.01 -0.09 0.07 -0.04 2.99 2.94 2waqA1 LYS 250 HE3 0.01 0.09 0.15 -0.04 2.99 3.20 2waqA1 GLU 251 H 0.01 0.51 -0.22 -0.55 8.60 8.35 2waqA1 GLU 251 HA 0.00 0.04 0.55 -0.75 4.29 4.13 2waqA1 GLU 251 HB2 0.00 0.17 0.12 -0.04 2.09 2.35 2waqA1 GLU 251 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 2waqA1 GLU 251 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 2waqA1 GLU 251 HG3 0.00 -0.02 0.08 -0.04 2.34 2.36 2waqA1 SER 252 H 0.01 0.26 -0.56 -0.55 8.46 7.63 2waqA1 SER 252 HA 0.01 0.11 0.73 -0.75 4.49 4.58 2waqA1 SER 252 HB2 0.01 -0.08 0.15 -0.04 3.95 3.99 2waqA1 SER 252 HB3 0.02 0.04 0.10 -0.04 3.93 4.04 2waqA1 ILE 253 H 0.01 0.12 -0.60 -0.55 8.25 7.23 2waqA1 ILE 253 HA -0.00 0.22 0.83 -0.75 4.18 4.48 2waqA1 ILE 253 HB 0.00 0.00 0.09 -0.04 1.89 1.94 2waqA1 ILE 253 HG12 0.00 -0.03 -0.04 -0.04 1.49 1.39 2waqA1 ILE 253 HG13 0.01 0.18 -0.14 -0.04 1.21 1.22 2waqA1 ILE 253 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 2waqA1 ILE 253 HD13 0.01 -0.00 0.03 -0.04 0.88 0.88 2waqA1 ASP 254 H 0.00 0.16 0.03 -0.55 8.40 8.04 2waqA1 ASP 254 HA -0.00 0.16 0.60 -0.75 4.63 4.63 2waqA1 ASP 254 HB2 0.00 0.05 0.08 -0.04 2.71 2.80 2waqA1 ASP 254 HB3 0.00 -0.03 0.15 -0.04 2.70 2.79 2waqA1 ALA 255 H 0.00 0.12 -0.50 -0.55 8.40 7.47 2waqA1 ALA 255 HA 0.00 0.15 0.91 -0.75 4.34 4.65 2waqA1 ALA 255 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 2waqA1 GLY 256 H 0.00 0.19 -0.17 -0.55 8.43 7.91 2waqA1 GLY 256 HA2 0.00 0.02 0.29 -0.51 4.01 3.81 2waqA1 GLY 256 HA3 0.00 -0.07 0.22 -0.51 4.01 3.65 2waqA1 ALA 257 H 0.01 0.08 0.28 -0.55 8.40 8.22 2waqA1 ALA 257 HA 0.01 -0.06 0.48 -0.75 4.34 4.03 2waqA1 ALA 257 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2waqA1 PRO 258 HA 0.01 0.16 0.57 -0.51 4.44 4.66 2waqA1 PRO 258 HB2 0.02 -0.15 0.02 -0.04 2.28 2.13 2waqA1 PRO 258 HB3 0.01 0.04 0.16 -0.04 2.02 2.19 2waqA1 PRO 258 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 2waqA1 PRO 258 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 2waqA1 PRO 258 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 2waqA1 PRO 258 HD3 0.01 0.09 0.20 -0.04 3.65 3.92 2waqA1 GLN 259 H 0.01 0.13 0.17 -0.55 8.47 8.24 2waqA1 GLN 259 HA 0.01 0.22 0.39 -0.75 4.36 4.22 2waqA1 GLN 259 HB2 0.02 -0.05 0.18 -0.04 2.15 2.26 2waqA1 GLN 259 HB3 0.02 0.05 -0.01 -0.04 2.02 2.04 2waqA1 GLN 259 HG2 -0.00 0.01 0.05 -0.04 2.40 2.42 2waqA1 GLN 259 HG3 0.00 0.03 0.04 -0.04 2.39 2.41 2waqA1 GLN 259 HE21 -0.04 0.04 -0.01 -0.04 6.97 6.92 2waqA1 GLN 259 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 2waqA1 LEU 260 H 0.03 0.09 0.04 -0.55 8.37 7.98 2waqA1 LEU 260 HA 0.07 0.13 0.42 -0.75 4.35 4.21 2waqA1 LEU 260 HB2 0.03 -0.03 0.08 -0.04 1.64 1.68 2waqA1 LEU 260 HB3 0.04 0.07 0.02 -0.04 1.64 1.72 2waqA1 LEU 260 HG 0.04 -0.05 0.04 -0.04 1.64 1.63 2waqA1 LEU 260 HD13 0.02 0.01 0.02 -0.04 0.93 0.95 2waqA1 LEU 260 HD23 0.04 0.02 0.02 -0.04 0.89 0.94 2waqA1 ILE 261 H 0.04 0.06 -0.42 -0.55 8.25 7.38 2waqA1 ILE 261 HA 0.04 0.11 0.51 -0.75 4.18 4.09 2waqA1 ILE 261 HB 0.03 0.07 0.06 -0.04 1.89 2.01 2waqA1 ILE 261 HG12 0.02 0.05 0.00 -0.04 1.49 1.52 2waqA1 ILE 261 HG13 0.02 -0.13 -0.03 -0.04 1.21 1.03 2waqA1 ILE 261 HG23 0.03 0.03 -0.10 -0.04 0.93 0.84 2waqA1 ILE 261 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 2waqA1 ILE 262 H 0.04 0.41 -0.07 -0.55 8.25 8.09 2waqA1 ILE 262 HA 0.07 0.08 0.45 -0.75 4.18 4.02 2waqA1 ILE 262 HB 0.02 0.08 0.11 -0.04 1.89 2.07 2waqA1 ILE 262 HG12 0.01 -0.06 0.04 -0.04 1.49 1.43 2waqA1 ILE 262 HG13 0.04 -0.04 0.14 -0.04 1.21 1.31 2waqA1 ILE 262 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 2waqA1 ILE 262 HD13 -0.01 0.04 0.06 -0.04 0.88 0.94 2waqA1 GLU 263 H 0.11 0.28 -0.37 -0.55 8.60 8.07 2waqA1 GLU 263 HA 0.44 0.12 0.70 -0.75 4.29 4.80 2waqA1 GLU 263 HB2 0.16 0.07 0.12 -0.04 2.09 2.41 2waqA1 GLU 263 HB3 0.35 -0.01 -0.00 -0.04 1.99 2.28 2waqA1 GLU 263 HG2 0.18 -0.01 0.03 -0.04 2.34 2.51 2waqA1 GLU 263 HG3 0.06 0.03 0.00 -0.04 2.34 2.39 2waqA1 ASP 264 H 0.12 0.37 -0.14 -0.55 8.40 8.20 2waqA1 ASP 264 HA 0.07 0.08 0.56 -0.75 4.63 4.58 2waqA1 ASP 264 HB2 0.06 0.11 0.20 -0.04 2.71 3.03 2waqA1 ASP 264 HB3 0.03 -0.03 0.06 -0.04 2.70 2.72 2waqA1 LEU 265 H 0.12 0.28 -0.32 -0.55 8.37 7.91 2waqA1 LEU 265 HA 0.07 0.11 0.73 -0.75 4.35 4.51 2waqA1 LEU 265 HB2 0.11 0.13 0.06 -0.04 1.64 1.90 2waqA1 LEU 265 HB3 0.08 -0.02 0.06 -0.04 1.64 1.72 2waqA1 LEU 265 HG 0.06 0.14 0.03 -0.04 1.64 1.83 2waqA1 LEU 265 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.76 2waqA1 LEU 265 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2waqA1 TRP 266 H 0.31 0.25 -0.21 -0.55 7.97 7.78 2waqA1 TRP 266 HA 0.04 0.09 0.63 -0.75 4.62 4.63 2waqA1 TRP 266 HB2 0.03 0.09 0.21 -0.04 3.23 3.52 2waqA1 TRP 266 HB3 0.03 0.03 0.31 -0.04 3.23 3.57 2waqA1 TRP 266 HD1 0.04 0.07 0.11 -0.04 7.22 7.40 2waqA1 TRP 266 HE1 0.03 -0.04 0.10 -0.04 10.20 10.25 2waqA1 TRP 266 HE3 0.04 0.01 0.11 -0.04 7.59 7.70 2waqA1 TRP 266 HZ2 0.03 -0.01 0.25 -0.04 7.44 7.66 2waqA1 TRP 266 HZ3 0.05 -0.04 0.02 -0.04 7.13 7.12 2waqA1 TRP 266 HH2 0.04 0.19 0.11 -0.04 7.19 7.50 2waqA1 ASP 267 H 0.03 0.44 -0.26 -0.55 8.40 8.06 2waqA1 ASP 267 HA -0.45 0.08 0.71 -0.75 4.63 4.23 2waqA1 ASP 267 HB2 -0.07 0.08 0.12 -0.04 2.71 2.80 2waqA1 ASP 267 HB3 -0.13 -0.02 0.12 -0.04 2.70 2.63 2waqA1 LEU 268 H 0.02 0.21 -0.78 -0.55 8.37 7.27 2waqA1 LEU 268 HA 0.03 0.18 0.91 -0.75 4.35 4.72 2waqA1 LEU 268 HB2 0.08 0.09 0.25 -0.04 1.64 2.01 2waqA1 LEU 268 HB3 0.19 -0.05 0.06 -0.04 1.64 1.80 2waqA1 LEU 268 HG -0.03 0.10 0.00 -0.04 1.64 1.67 2waqA1 LEU 268 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2waqA1 LEU 268 HD23 -0.02 -0.02 0.08 -0.04 0.89 0.89 2waqA1 LEU 269 H 0.07 0.43 0.07 -0.55 8.37 8.40 2waqA1 LEU 269 HA 0.12 0.03 0.81 -0.75 4.35 4.56 2waqA1 LEU 269 HB2 0.12 0.13 0.19 -0.04 1.64 2.03 2waqA1 LEU 269 HB3 0.09 0.02 -0.00 -0.04 1.64 1.71 2waqA1 LEU 269 HG 0.09 0.00 -0.00 -0.04 1.64 1.69 2waqA1 LEU 269 HD13 0.10 0.03 -0.05 -0.04 0.93 0.97 2waqA1 LEU 269 HD23 0.05 -0.01 0.05 -0.04 0.89 0.94 2waqA1 GLN 270 H -0.09 0.40 -0.12 -0.55 8.47 8.11 2waqA1 GLN 270 HA -0.04 0.06 0.62 -0.75 4.36 4.24 2waqA1 GLN 270 HB2 -0.35 0.11 0.17 -0.04 2.15 2.03 2waqA1 GLN 270 HB3 -0.21 -0.04 0.14 -0.04 2.02 1.87 2waqA1 GLN 270 HG2 -0.09 -0.13 0.17 -0.04 2.40 2.31 2waqA1 GLN 270 HG3 -0.19 0.11 0.14 -0.04 2.39 2.41 2waqA1 GLN 270 HE21 -1.35 0.03 0.05 -0.04 6.97 5.66 2waqA1 GLN 270 HE22 -1.50 0.17 0.02 -0.04 7.69 6.33 2waqA1 TYR 271 H 0.08 -0.01 -1.19 -0.55 8.29 6.61 2waqA1 TYR 271 HA -0.11 0.17 0.79 -0.75 4.56 4.65 2waqA1 TYR 271 HB2 -0.13 0.19 0.04 -0.04 3.06 3.12 2waqA1 TYR 271 HB3 -0.17 0.09 0.19 -0.04 2.98 3.05 2waqA1 TYR 271 HD2 -0.55 0.04 -0.10 -0.04 7.15 6.50 2waqA1 TYR 271 HE2 -0.19 0.00 -0.05 -0.04 6.85 6.56 2waqA1 HIS 272 H 0.20 0.70 0.20 -0.55 8.41 8.97 2waqA1 HIS 272 HA 0.05 0.06 0.32 -0.75 4.63 4.31 2waqA1 HIS 272 HB2 0.06 0.02 0.26 -0.04 3.26 3.56 2waqA1 HIS 272 HB3 0.03 0.01 -0.12 -0.04 3.20 3.07 2waqA1 HIS 272 HD2 0.09 0.01 0.11 -0.04 6.97 7.13 2waqA1 HIS 272 HE1 0.25 -0.06 0.00 -0.04 7.75 7.90 2waqA1 VAL 273 H 0.05 0.33 0.11 -0.55 8.24 8.18 2waqA1 VAL 273 HA -0.17 0.09 0.51 -0.75 4.13 3.80 2waqA1 VAL 273 HB 0.01 0.19 0.15 -0.04 2.12 2.42 2waqA1 VAL 273 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 2waqA1 VAL 273 HG23 -0.00 -0.01 0.06 -0.04 0.95 0.96 2waqA1 ALA 274 H -0.06 0.19 -0.42 -0.55 8.40 7.56 2waqA1 ALA 274 HA 0.03 -0.06 0.44 -0.75 4.34 4.00 2waqA1 ALA 274 HB3 -0.05 0.05 0.01 -0.04 1.41 1.37 2waqA1 THR 275 H -0.15 0.17 -0.52 -0.55 8.28 7.24 2waqA1 THR 275 HA -0.16 0.21 0.71 -0.75 4.39 4.39 2waqA1 THR 275 HB -0.15 0.03 0.13 -0.04 4.32 4.30 2waqA1 THR 275 HG23 -0.03 -0.03 -0.20 -0.04 1.22 0.91 2waqA1 TYR 276 H -0.02 0.61 -0.04 -0.55 8.29 8.29 2waqA1 TYR 276 HA -0.07 -0.03 0.32 -0.75 4.56 4.02 2waqA1 TYR 276 HB2 -0.13 0.06 0.04 -0.04 3.06 2.99 2waqA1 TYR 276 HB3 -0.40 0.12 0.22 -0.04 2.98 2.88 2waqA1 TYR 276 HD2 -0.53 0.00 -0.05 -0.04 7.15 6.53 2waqA1 TYR 276 HE2 0.10 0.00 -0.02 -0.04 6.85 6.89 2waqA1 PHE 277 H -0.27 0.28 -0.35 -0.55 8.34 7.44 2waqA1 PHE 277 HA -0.31 0.04 0.64 -0.75 4.62 4.23 2waqA1 PHE 277 HB2 -0.17 -0.02 0.16 -0.04 3.15 3.08 2waqA1 PHE 277 HB3 -0.15 -0.07 0.03 -0.04 3.06 2.83 2waqA1 PHE 277 HD2 -0.26 -0.08 0.01 -0.04 7.28 6.91 2waqA1 PHE 277 HE2 0.12 0.01 -0.05 -0.04 7.38 7.42 2waqA1 PHE 277 HZ 0.21 0.02 -0.03 -0.04 7.32 7.49 2waqA1 ASP 278 H 0.06 0.37 0.02 -0.55 8.40 8.30 2waqA1 ASP 278 HA -0.01 -0.01 0.87 -0.75 4.63 4.73 2waqA1 ASP 278 HB2 0.01 -0.05 -0.04 -0.04 2.71 2.59 2waqA1 ASP 278 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 2waqA1 ASN 279 H -0.02 0.05 0.02 -0.55 8.53 8.04 2waqA1 ASN 279 HA -0.05 0.16 0.84 -0.75 4.76 4.95 2waqA1 ASN 279 HB2 -0.04 0.24 -0.26 -0.04 2.88 2.78 2waqA1 ASN 279 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.80 2waqA1 ASN 279 HD21 -0.06 0.19 -0.20 -0.04 7.03 6.91 2waqA1 ASN 279 HD22 -0.08 -0.09 0.05 -0.04 7.74 7.58 2waqA1 GLU 280 H -0.03 0.00 0.03 -0.55 8.60 8.06 2waqA1 GLU 280 HA -0.01 0.13 0.39 -0.75 4.29 4.04 2waqA1 GLU 280 HB2 -0.00 0.24 0.08 -0.04 2.09 2.36 2waqA1 GLU 280 HB3 -0.00 -0.12 -0.01 -0.04 1.99 1.82 2waqA1 GLU 280 HG2 -0.00 -0.00 -0.11 -0.04 2.34 2.18 2waqA1 GLU 280 HG3 -0.00 0.04 0.12 -0.04 2.34 2.45 2waqA1 ILE 281 H -0.01 -0.03 0.13 -0.55 8.25 7.78 2waqA1 ILE 281 HA -0.01 0.17 0.58 -0.75 4.18 4.16 2waqA1 ILE 281 HB -0.01 -0.02 0.03 -0.04 1.89 1.85 2waqA1 ILE 281 HG12 -0.00 0.06 -0.01 -0.04 1.49 1.50 2waqA1 ILE 281 HG13 -0.01 -0.13 0.07 -0.04 1.21 1.10 2waqA1 ILE 281 HG23 -0.01 0.01 0.04 -0.04 0.93 0.93 2waqA1 ILE 281 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 2waqA1 PRO 282 HA -0.02 0.10 0.51 -0.51 4.44 4.52 2waqA1 PRO 282 HB2 -0.05 0.04 -0.14 -0.04 2.28 2.08 2waqA1 PRO 282 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 2waqA1 PRO 282 HG2 -0.07 0.27 -0.01 -0.04 2.03 2.18 2waqA1 PRO 282 HG3 -0.04 0.04 0.02 -0.04 2.03 2.00 2waqA1 PRO 282 HD2 -0.03 -0.17 -0.09 -0.04 3.68 3.35 2waqA1 PRO 282 HD3 -0.02 -0.01 0.04 -0.04 3.65 3.62 2waqA1 GLY 283 H -0.02 0.10 0.05 -0.55 8.43 8.03 2waqA1 GLY 283 HA2 0.00 0.12 0.32 -0.51 4.01 3.94 2waqA1 GLY 283 HA3 0.01 -0.02 0.36 -0.51 4.01 3.85 2waqA1 LEU 284 H -0.01 0.75 -0.07 -0.55 8.37 8.50 2waqA1 LEU 284 HA -0.01 0.04 0.25 -0.75 4.35 3.88 2waqA1 LEU 284 HB2 0.00 -0.03 -0.09 -0.04 1.64 1.48 2waqA1 LEU 284 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 2waqA1 LEU 284 HG -0.00 0.06 0.03 -0.04 1.64 1.69 2waqA1 LEU 284 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2waqA1 LEU 284 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 2waqA1 PRO 285 HA 0.08 0.12 0.51 -0.51 4.44 4.65 2waqA1 PRO 285 HB2 -0.06 -0.08 -0.11 -0.04 2.28 1.99 2waqA1 PRO 285 HB3 0.05 0.03 -0.01 -0.04 2.02 2.04 2waqA1 PRO 285 HG2 -0.17 0.08 -0.09 -0.04 2.03 1.81 2waqA1 PRO 285 HG3 -0.08 0.02 -0.13 -0.04 2.03 1.80 2waqA1 PRO 285 HD2 -0.04 0.13 -0.03 -0.04 3.68 3.69 2waqA1 PRO 285 HD3 -0.03 -0.03 -0.51 -0.04 3.65 3.04 2waqA1 PRO 286 HA -0.02 0.03 0.16 -0.51 4.44 4.10 2waqA1 PRO 286 HB2 -0.00 0.09 -0.00 -0.04 2.28 2.33 2waqA1 PRO 286 HB3 -0.00 -0.01 -0.06 -0.04 2.02 1.91 2waqA1 PRO 286 HG2 0.01 0.04 -0.15 -0.04 2.03 1.89 2waqA1 PRO 286 HG3 0.01 0.04 -0.12 -0.04 2.03 1.91 2waqA1 PRO 286 HD2 0.02 -0.04 0.22 -0.04 3.68 3.85 2waqA1 PRO 286 HD3 0.02 0.23 -0.10 -0.04 3.65 3.75 2waqA1 SER 287 H 0.09 0.14 -0.29 -0.55 8.46 7.84 2waqA1 SER 287 HA 0.08 -0.03 0.32 -0.75 4.49 4.10 2waqA1 SER 287 HB2 -0.02 -0.02 -0.10 -0.04 3.95 3.76 2waqA1 SER 287 HB3 0.01 0.23 0.16 -0.04 3.93 4.29 2waqA1 LYS 288 H -0.10 0.21 0.08 -0.55 8.42 8.06 2waqA1 LYS 288 HA 0.01 0.20 0.60 -0.75 4.32 4.38 2waqA1 LYS 288 HB2 -0.04 -0.05 -0.07 -0.04 1.87 1.67 2waqA1 LYS 288 HB3 -0.02 -0.07 -0.22 -0.04 1.79 1.44 2waqA1 LYS 288 HG2 0.00 0.11 -0.33 -0.04 1.46 1.21 2waqA1 LYS 288 HG3 -0.00 -0.01 -0.67 -0.04 1.46 0.74 2waqA1 LYS 288 HD2 -0.01 -0.09 -0.12 -0.04 1.69 1.44 2waqA1 LYS 288 HD3 -0.01 0.07 -0.05 -0.04 1.68 1.66 2waqA1 LYS 288 HE2 0.00 0.08 -0.03 -0.04 2.99 3.00 2waqA1 LYS 288 HE3 0.00 -0.04 -0.12 -0.04 2.99 2.79 2waqA1 HIS 289 H 0.07 0.34 0.03 -0.55 8.41 8.30 2waqA1 HIS 289 HA 0.02 0.17 0.90 -0.75 4.63 4.96 2waqA1 HIS 289 HB2 -0.10 0.03 0.02 -0.04 3.26 3.17 2waqA1 HIS 289 HB3 -0.15 0.01 -0.04 -0.04 3.20 2.98 2waqA1 HIS 289 HD2 0.20 -0.02 0.00 -0.04 6.97 7.11 2waqA1 HIS 289 HE1 0.23 0.02 -0.12 -0.04 7.75 7.83 2waqA1 ARG 290 H 0.06 0.20 0.08 -0.55 8.46 8.25 2waqA1 ARG 290 HA 0.03 0.05 0.39 -0.75 4.34 4.06 2waqA1 ARG 290 HB2 -0.01 0.07 -0.21 -0.04 1.90 1.72 2waqA1 ARG 290 HB3 0.00 0.05 0.09 -0.04 1.80 1.90 2waqA1 ARG 290 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 2waqA1 ARG 290 HG3 0.03 0.01 0.04 -0.04 1.67 1.72 2waqA1 ARG 290 HD2 0.10 -0.08 0.02 -0.04 3.22 3.22 2waqA1 ARG 290 HD3 -0.04 0.03 -0.10 -0.04 3.22 3.06 2waqA1 SER 291 H 0.00 0.30 0.38 -0.55 8.46 8.60 2waqA1 SER 291 HA 0.00 0.11 0.43 -0.75 4.49 4.28 2waqA1 SER 291 HB2 -0.00 0.02 0.13 -0.04 3.95 4.05 2waqA1 SER 291 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 2waqA1 GLY 292 H 0.01 0.19 -0.53 -0.55 8.43 7.55 2waqA1 GLY 292 HA2 -0.01 -0.04 0.05 -0.51 4.01 3.51 2waqA1 GLY 292 HA3 -0.00 0.16 0.50 -0.51 4.01 4.17 2waqA1 ARG 293 H 0.00 -0.02 -0.34 -0.55 8.46 7.56 2waqA1 ARG 293 HA 0.00 0.13 0.48 -0.75 4.34 4.20 2waqA1 ARG 293 HB2 0.00 -0.04 0.01 -0.04 1.90 1.84 2waqA1 ARG 293 HB3 0.00 -0.05 0.04 -0.04 1.80 1.75 2waqA1 ARG 293 HG2 0.01 0.23 -0.10 -0.04 1.67 1.76 2waqA1 ARG 293 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 2waqA1 ARG 293 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.11 2waqA1 ARG 293 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2waqA1 PRO 294 HA 0.02 0.13 0.51 -0.51 4.44 4.59 2waqA1 PRO 294 HB2 0.01 -0.02 0.08 -0.04 2.28 2.31 2waqA1 PRO 294 HB3 0.01 0.11 0.13 -0.04 2.02 2.23 2waqA1 PRO 294 HG2 0.00 -0.02 0.10 -0.04 2.03 2.08 2waqA1 PRO 294 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 2waqA1 PRO 294 HD2 0.00 0.02 0.21 -0.04 3.68 3.88 2waqA1 PRO 294 HD3 0.00 0.23 0.29 -0.04 3.65 4.13 2waqA1 LEU 295 H 0.04 0.28 0.24 -0.55 8.37 8.38 2waqA1 LEU 295 HA 0.03 0.04 0.43 -0.75 4.35 4.09 2waqA1 LEU 295 HB2 0.08 0.09 0.08 -0.04 1.64 1.85 2waqA1 LEU 295 HB3 0.05 0.02 -0.09 -0.04 1.64 1.58 2waqA1 LEU 295 HG 0.17 -0.04 -0.07 -0.04 1.64 1.66 2waqA1 LEU 295 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 2waqA1 LEU 295 HD23 0.18 0.05 -0.08 -0.04 0.89 0.99 2waqA1 ARG 296 H 0.02 0.14 0.14 -0.55 8.46 8.20 2waqA1 ARG 296 HA 0.01 0.14 0.85 -0.75 4.34 4.58 2waqA1 ARG 296 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 2waqA1 ARG 296 HB3 0.00 0.02 -0.01 -0.04 1.80 1.77 2waqA1 ARG 296 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.60 2waqA1 ARG 296 HG3 0.01 0.14 -0.16 -0.04 1.67 1.62 2waqA1 ARG 296 HD2 0.01 -0.11 0.13 -0.04 3.22 3.21 2waqA1 ARG 296 HD3 0.00 -0.05 0.04 -0.04 3.22 3.18 2waqA1 THR 297 H -0.01 0.09 0.13 -0.55 8.28 7.94 2waqA1 THR 297 HA -0.03 0.27 0.92 -0.75 4.39 4.80 2waqA1 THR 297 HB -0.09 0.25 0.00 -0.04 4.32 4.44 2waqA1 THR 297 HG23 -0.01 0.11 -0.27 -0.04 1.22 1.02 2waqA1 LEU 298 H -0.16 0.46 0.29 -0.55 8.37 8.41 2waqA1 LEU 298 HA -0.04 0.05 0.47 -0.75 4.35 4.08 2waqA1 LEU 298 HB2 -0.11 0.12 0.31 -0.04 1.64 1.92 2waqA1 LEU 298 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.62 2waqA1 LEU 298 HG -0.22 0.02 0.16 -0.04 1.64 1.55 2waqA1 LEU 298 HD13 -0.13 0.01 0.04 -0.04 0.93 0.82 2waqA1 LEU 298 HD23 0.02 -0.00 0.06 -0.04 0.89 0.92 2waqA1 ALA 299 H -0.02 0.67 0.08 -0.55 8.40 8.58 2waqA1 ALA 299 HA 0.02 0.10 0.57 -0.75 4.34 4.27 2waqA1 ALA 299 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 2waqA1 GLN 300 H -0.01 0.24 -0.35 -0.55 8.47 7.81 2waqA1 GLN 300 HA 0.02 0.08 0.81 -0.75 4.36 4.51 2waqA1 GLN 300 HB2 -0.00 -0.18 0.20 -0.04 2.15 2.12 2waqA1 GLN 300 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2waqA1 GLN 300 HG2 0.01 0.02 0.04 -0.04 2.40 2.42 2waqA1 GLN 300 HG3 -0.00 -0.17 -0.09 -0.04 2.39 2.10 2waqA1 GLN 300 HE21 0.00 0.24 0.12 -0.04 6.97 7.29 2waqA1 GLN 300 HE22 0.00 -0.13 0.02 -0.04 7.69 7.54 2waqA1 ARG 301 H -0.00 0.41 -0.09 -0.55 8.46 8.23 2waqA1 ARG 301 HA -0.00 0.04 0.51 -0.75 4.34 4.14 2waqA1 ARG 301 HB2 -0.01 0.25 0.22 -0.04 1.90 2.32 2waqA1 ARG 301 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.68 2waqA1 ARG 301 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 2waqA1 ARG 301 HG3 -0.01 0.06 -0.13 -0.04 1.67 1.55 2waqA1 ARG 301 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 2waqA1 ARG 301 HD3 -0.01 0.01 0.02 -0.04 3.22 3.19 2waqA1 LEU 302 H 0.03 0.18 -0.26 -0.55 8.37 7.76 2waqA1 LEU 302 HA 0.00 0.08 0.58 -0.75 4.35 4.26 2waqA1 LEU 302 HB2 0.13 0.04 0.10 -0.04 1.64 1.87 2waqA1 LEU 302 HB3 0.38 -0.01 0.02 -0.04 1.64 1.98 2waqA1 LEU 302 HG 0.00 0.08 0.03 -0.04 1.64 1.72 2waqA1 LEU 302 HD13 0.11 -0.01 0.00 -0.04 0.93 1.00 2waqA1 LEU 302 HD23 -0.27 -0.01 -0.04 -0.04 0.89 0.53 2waqA1 LYS 303 H 0.07 0.21 -0.10 -0.55 8.42 8.04 2waqA1 LYS 303 HA 0.09 0.04 0.29 -0.75 4.32 3.98 2waqA1 LYS 303 HB2 0.04 0.17 0.23 -0.04 1.87 2.26 2waqA1 LYS 303 HB3 0.03 -0.05 0.15 -0.04 1.79 1.88 2waqA1 LYS 303 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.37 2waqA1 LYS 303 HG3 0.02 -0.01 0.06 -0.04 1.46 1.48 2waqA1 LYS 303 HD2 0.01 -0.04 0.00 -0.04 1.69 1.63 2waqA1 LYS 303 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2waqA1 LYS 303 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2waqA1 LYS 303 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2waqA1 GLY 304 H 0.05 0.23 -0.21 -0.55 8.43 7.95 2waqA1 GLY 304 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 2waqA1 GLY 304 HA3 0.03 0.03 0.32 -0.51 4.01 3.89 2waqA1 LYS 305 H 0.03 0.14 0.18 -0.55 8.42 8.21 2waqA1 LYS 305 HA 0.05 0.16 0.55 -0.75 4.32 4.32 2waqA1 LYS 305 HB2 0.03 -0.03 0.13 -0.04 1.87 1.95 2waqA1 LYS 305 HB3 0.04 0.03 0.20 -0.04 1.79 2.02 2waqA1 LYS 305 HG2 0.03 0.06 0.08 -0.04 1.46 1.59 2waqA1 LYS 305 HG3 0.04 -0.01 0.09 -0.04 1.46 1.54 2waqA1 LYS 305 HD2 0.05 0.01 0.06 -0.04 1.69 1.77 2waqA1 LYS 305 HD3 0.06 0.01 0.04 -0.04 1.68 1.74 2waqA1 LYS 305 HE2 0.05 -0.01 0.03 -0.04 2.99 3.02 2waqA1 LYS 305 HE3 0.04 -0.01 0.04 -0.04 2.99 3.01 2waqA1 GLU 306 H 0.04 -0.06 -0.87 -0.55 8.60 7.16 2waqA1 GLU 306 HA 0.03 0.24 0.70 -0.75 4.29 4.50 2waqA1 GLU 306 HB2 0.02 -0.05 -0.08 -0.04 2.09 1.94 2waqA1 GLU 306 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 2waqA1 GLU 306 HG2 0.02 0.05 -0.04 -0.04 2.34 2.33 2waqA1 GLU 306 HG3 0.02 0.03 -0.53 -0.04 2.34 1.82 2waqA1 GLY 307 H 0.04 0.31 -0.01 -0.55 8.43 8.22 2waqA1 GLY 307 HA2 0.00 0.16 0.91 -0.51 4.01 4.58 2waqA1 GLY 307 HA3 0.01 0.13 0.29 -0.51 4.01 3.94 2waqA1 ARG 308 H -0.03 0.21 0.07 -0.55 8.46 8.15 2waqA1 ARG 308 HA -0.11 0.04 0.39 -0.75 4.34 3.92 2waqA1 ARG 308 HB2 -0.13 0.29 -0.07 -0.04 1.90 1.96 2waqA1 ARG 308 HB3 -0.46 -0.01 0.04 -0.04 1.80 1.33 2waqA1 ARG 308 HG2 -0.08 0.03 -0.09 -0.04 1.67 1.49 2waqA1 ARG 308 HG3 -0.14 -0.02 -0.16 -0.04 1.67 1.31 2waqA1 ARG 308 HD2 -0.19 -0.00 -0.02 -0.04 3.22 2.97 2waqA1 ARG 308 HD3 -0.11 -0.05 0.05 -0.04 3.22 3.08 2waqA1 PHE 309 H 0.05 0.62 0.44 -0.55 8.34 8.90 2waqA1 PHE 309 HA 0.01 0.06 0.57 -0.75 4.62 4.51 2waqA1 PHE 309 HB2 0.00 0.20 0.21 -0.04 3.15 3.52 2waqA1 PHE 309 HB3 0.00 -0.00 0.02 -0.04 3.06 3.04 2waqA1 PHE 309 HD2 0.00 0.17 0.07 -0.04 7.28 7.49 2waqA1 PHE 309 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.30 2waqA1 PHE 309 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.25 2waqA1 ARG 310 H 0.13 0.30 -0.14 -0.55 8.46 8.20 2waqA1 ARG 310 HA 0.07 0.16 0.69 -0.75 4.34 4.51 2waqA1 ARG 310 HB2 0.06 -0.04 -0.26 -0.04 1.90 1.63 2waqA1 ARG 310 HB3 0.04 0.11 -0.10 -0.04 1.80 1.81 2waqA1 ARG 310 HG2 0.05 -0.00 -0.08 -0.04 1.67 1.60 2waqA1 ARG 310 HG3 0.07 0.03 -0.04 -0.04 1.67 1.69 2waqA1 ARG 310 HD2 0.04 0.11 0.10 -0.04 3.22 3.43 2waqA1 ARG 310 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 2waqA1 GLY 311 H 0.04 -0.08 -0.66 -0.55 8.43 7.18 2waqA1 GLY 311 HA2 0.02 0.25 0.49 -0.51 4.01 4.26 2waqA1 GLY 311 HA3 0.02 0.16 0.02 -0.51 4.01 3.70 2waqA1 ASN 312 H 0.01 -0.04 -0.36 -0.55 8.53 7.60 2waqA1 ASN 312 HA -0.00 0.23 0.90 -0.75 4.76 5.14 2waqA1 ASN 312 HB2 -0.05 -0.01 0.12 -0.04 2.88 2.90 2waqA1 ASN 312 HB3 -0.03 0.01 0.03 -0.04 2.79 2.75 2waqA1 ASN 312 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.97 2waqA1 ASN 312 HD22 -0.01 0.02 0.17 -0.04 7.74 7.89 2waqA1 LEU 313 H 0.01 0.04 0.00 -0.55 8.37 7.88 2waqA1 LEU 313 HA 0.01 0.21 0.83 -0.75 4.35 4.64 2waqA1 LEU 313 HB2 0.06 0.03 0.21 -0.04 1.64 1.89 2waqA1 LEU 313 HB3 0.05 -0.01 -0.01 -0.04 1.64 1.63 2waqA1 LEU 313 HG -0.09 0.02 -0.14 -0.04 1.64 1.39 2waqA1 LEU 313 HD13 -0.19 -0.03 -0.09 -0.04 0.93 0.58 2waqA1 LEU 313 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 2waqA1 SER 314 H 0.06 0.30 0.11 -0.55 8.46 8.39 2waqA1 SER 314 HA 0.04 0.16 0.76 -0.75 4.49 4.69 2waqA1 SER 314 HB2 0.07 -0.04 0.09 -0.04 3.95 4.03 2waqA1 SER 314 HB3 0.05 0.08 0.09 -0.04 3.93 4.12 2waqA1 GLY 315 H 0.03 -0.02 -0.42 -0.55 8.43 7.48 2waqA1 GLY 315 HA2 0.02 0.08 0.53 -0.51 4.01 4.13 2waqA1 GLY 315 HA3 0.03 0.11 0.22 -0.51 4.01 3.86 2waqA1 LYS 316 H 0.03 0.12 -0.09 -0.55 8.42 7.93 2waqA1 LYS 316 HA 0.02 0.26 0.67 -0.75 4.32 4.51 2waqA1 LYS 316 HB2 0.03 -0.06 -0.11 -0.04 1.87 1.69 2waqA1 LYS 316 HB3 0.02 0.08 0.03 -0.04 1.79 1.89 2waqA1 LYS 316 HG2 0.01 0.23 -0.16 -0.04 1.46 1.50 2waqA1 LYS 316 HG3 0.02 -0.07 -0.41 -0.04 1.46 0.95 2waqA1 LYS 316 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.53 2waqA1 LYS 316 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 2waqA1 LYS 316 HE2 0.01 0.15 0.08 -0.04 2.99 3.18 2waqA1 LYS 316 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2waqA1 ARG 317 H 0.02 0.17 0.16 -0.55 8.46 8.26 2waqA1 ARG 317 HA 0.04 0.14 0.79 -0.75 4.34 4.56 2waqA1 ARG 317 HB2 0.01 -0.03 0.10 -0.04 1.90 1.95 2waqA1 ARG 317 HB3 0.02 -0.01 0.04 -0.04 1.80 1.81 2waqA1 ARG 317 HG2 0.02 0.07 -0.07 -0.04 1.67 1.65 2waqA1 ARG 317 HG3 0.01 0.06 0.02 -0.04 1.67 1.72 2waqA1 ARG 317 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 2waqA1 ARG 317 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2waqA1 VAL 318 H 0.06 0.20 0.09 -0.55 8.24 8.03 2waqA1 VAL 318 HA 0.05 0.17 0.97 -0.75 4.13 4.57 2waqA1 VAL 318 HB 0.15 0.11 -0.05 -0.04 2.12 2.29 2waqA1 VAL 318 HG13 0.08 -0.00 -0.33 -0.04 0.97 0.67 2waqA1 VAL 318 HG23 0.23 0.00 -0.10 -0.04 0.95 1.04 2waqA1 ASP 319 H 0.05 0.09 0.12 -0.55 8.40 8.12 2waqA1 ASP 319 HA -0.10 0.09 0.60 -0.75 4.63 4.47 2waqA1 ASP 319 HB2 0.05 0.01 0.09 -0.04 2.71 2.82 2waqA1 ASP 319 HB3 -0.47 -0.02 0.11 -0.04 2.70 2.28 2waqA1 PHE 320 H -0.44 0.08 0.14 -0.55 8.34 7.57 2waqA1 PHE 320 HA 0.03 -0.01 0.38 -0.75 4.62 4.26 2waqA1 PHE 320 HB2 0.05 0.11 0.04 -0.04 3.15 3.31 2waqA1 PHE 320 HB3 0.04 0.05 0.23 -0.04 3.06 3.33 2waqA1 PHE 320 HD2 0.03 -0.05 0.01 -0.04 7.28 7.23 2waqA1 PHE 320 HE2 0.02 -0.02 0.03 -0.04 7.38 7.37 2waqA1 PHE 320 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 2waqA1 SER 321 H 0.02 0.13 -0.05 -0.55 8.46 8.02 2waqA1 SER 321 HA -0.07 0.33 0.75 -0.75 4.49 4.74 2waqA1 SER 321 HB2 -0.40 -0.05 -0.14 -0.04 3.95 3.31 2waqA1 SER 321 HB3 -0.16 0.10 -0.22 -0.04 3.93 3.61 2waqA1 SER 322 H -0.01 0.52 0.25 -0.55 8.46 8.68 2waqA1 SER 322 HA 0.04 0.19 1.02 -0.75 4.49 5.00 2waqA1 SER 322 HB2 0.11 -0.01 -0.08 -0.04 3.95 3.93 2waqA1 SER 322 HB3 0.26 0.03 0.02 -0.04 3.93 4.20 2waqA1 ARG 323 H 0.06 0.22 0.18 -0.55 8.46 8.36 2waqA1 ARG 323 HA 0.19 0.41 0.99 -0.75 4.34 5.17 2waqA1 ARG 323 HB2 0.04 -0.02 -0.13 -0.04 1.90 1.75 2waqA1 ARG 323 HB3 0.02 -0.05 0.08 -0.04 1.80 1.81 2waqA1 ARG 323 HG2 0.02 -0.04 -0.19 -0.04 1.67 1.42 2waqA1 ARG 323 HG3 0.06 0.09 -0.20 -0.04 1.67 1.58 2waqA1 ARG 323 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.10 2waqA1 ARG 323 HD3 0.01 -0.04 -0.09 -0.04 3.22 3.06 2waqA1 THR 324 H 0.07 0.54 0.29 -0.55 8.28 8.63 2waqA1 THR 324 HA -0.16 0.10 0.71 -0.75 4.39 4.28 2waqA1 THR 324 HB -1.21 0.00 0.01 -0.04 4.32 3.08 2waqA1 THR 324 HG23 -0.27 -0.01 0.24 -0.04 1.22 1.13 2waqA1 VAL 325 H -0.14 0.11 0.22 -0.55 8.24 7.88 2waqA1 VAL 325 HA -0.02 0.24 0.75 -0.75 4.13 4.35 2waqA1 VAL 325 HB -0.05 -0.05 0.07 -0.04 2.12 2.05 2waqA1 VAL 325 HG13 0.01 0.07 0.06 -0.04 0.97 1.07 2waqA1 VAL 325 HG23 -0.05 -0.01 0.07 -0.04 0.95 0.92 2waqA1 ILE 326 H 0.07 0.38 0.28 -0.55 8.25 8.43 2waqA1 ILE 326 HA 0.16 0.27 1.05 -0.75 4.18 4.90 2waqA1 ILE 326 HB 0.34 0.03 -0.07 -0.04 1.89 2.15 2waqA1 ILE 326 HG12 0.03 -0.02 -0.18 -0.04 1.49 1.27 2waqA1 ILE 326 HG13 0.15 -0.10 0.07 -0.04 1.21 1.29 2waqA1 ILE 326 HG23 0.22 0.00 -0.14 -0.04 0.93 0.97 2waqA1 ILE 326 HD13 -0.16 0.02 -0.15 -0.04 0.88 0.55 2waqA1 SER 327 H 0.12 0.70 0.29 -0.55 8.46 9.02 2waqA1 SER 327 HA -0.03 0.12 0.76 -0.75 4.49 4.58 2waqA1 SER 327 HB2 -0.11 0.02 0.06 -0.04 3.95 3.89 2waqA1 SER 327 HB3 -0.01 -0.04 -0.13 -0.04 3.93 3.70 2waqA1 PRO 328 HA -0.54 0.28 0.42 -0.51 4.44 4.09 2waqA1 PRO 328 HB2 -0.34 -0.05 -0.03 -0.04 2.28 1.82 2waqA1 PRO 328 HB3 -1.22 0.03 0.07 -0.04 2.02 0.86 2waqA1 PRO 328 HG2 -0.31 0.01 0.06 -0.04 2.03 1.75 2waqA1 PRO 328 HG3 -0.45 0.01 0.08 -0.04 2.03 1.63 2waqA1 PRO 328 HD2 -0.33 0.08 0.21 -0.04 3.68 3.60 2waqA1 PRO 328 HD3 -0.96 0.13 0.19 -0.04 3.65 2.96 2waqA1 ASP 329 H -0.08 0.25 0.01 -0.55 8.40 8.04 2waqA1 ASP 329 HA -0.06 0.08 0.57 -0.75 4.63 4.47 2waqA1 ASP 329 HB2 -0.04 0.04 -0.34 -0.04 2.71 2.33 2waqA1 ASP 329 HB3 -0.00 0.09 -0.06 -0.04 2.70 2.69 2waqA1 PRO 330 HA 0.11 -0.04 0.60 -0.51 4.44 4.60 2waqA1 PRO 330 HB2 0.05 0.06 -0.03 -0.04 2.28 2.31 2waqA1 PRO 330 HB3 0.03 -0.06 0.09 -0.04 2.02 2.04 2waqA1 PRO 330 HG2 -0.00 0.01 0.09 -0.04 2.03 2.08 2waqA1 PRO 330 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2waqA1 PRO 330 HD2 -0.03 0.16 0.19 -0.04 3.68 3.96 2waqA1 PRO 330 HD3 -0.04 0.10 0.04 -0.04 3.65 3.71 2waqA1 ASN 331 H 0.01 0.01 -0.05 -0.55 8.53 7.95 2waqA1 ASN 331 HA 0.01 0.16 0.64 -0.75 4.76 4.82 2waqA1 ASN 331 HB2 -0.00 0.01 -0.03 -0.04 2.88 2.81 2waqA1 ASN 331 HB3 0.00 -0.05 0.11 -0.04 2.79 2.82 2waqA1 ASN 331 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 2waqA1 ASN 331 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 2waqA1 ILE 332 H 0.01 0.03 0.03 -0.55 8.25 7.77 2waqA1 ILE 332 HA 0.01 -0.08 0.35 -0.75 4.18 3.71 2waqA1 ILE 332 HB 0.01 -0.06 -0.01 -0.04 1.89 1.80 2waqA1 ILE 332 HG12 0.01 0.16 0.05 -0.04 1.49 1.68 2waqA1 ILE 332 HG13 0.03 0.09 -0.26 -0.04 1.21 1.03 2waqA1 ILE 332 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 2waqA1 ILE 332 HD13 0.01 -0.03 -0.29 -0.04 0.88 0.53 2waqA1 SER 333 H 0.02 0.04 0.08 -0.55 8.46 8.06 2waqA1 SER 333 HA 0.01 0.13 0.25 -0.75 4.49 4.12 2waqA1 SER 333 HB2 0.01 0.07 0.12 -0.04 3.95 4.12 2waqA1 SER 333 HB3 0.02 -0.04 0.10 -0.04 3.93 3.97 2waqA1 ILE 334 H 0.01 0.14 0.14 -0.55 8.25 7.99 2waqA1 ILE 334 HA 0.06 0.15 0.53 -0.75 4.18 4.16 2waqA1 ILE 334 HB 0.01 -0.04 0.11 -0.04 1.89 1.93 2waqA1 ILE 334 HG12 -0.02 -0.01 -0.00 -0.04 1.49 1.42 2waqA1 ILE 334 HG13 -0.05 0.05 -0.05 -0.04 1.21 1.12 2waqA1 ILE 334 HG23 0.03 0.00 -0.20 -0.04 0.93 0.72 2waqA1 ILE 334 HD13 -0.10 -0.00 -0.08 -0.04 0.88 0.66 2waqA1 ASP 335 H 0.02 -0.02 -0.12 -0.55 8.40 7.73 2waqA1 ASP 335 HA -0.07 0.07 0.62 -0.75 4.63 4.50 2waqA1 ASP 335 HB2 0.01 -0.06 0.08 -0.04 2.71 2.70 2waqA1 ASP 335 HB3 0.02 0.05 -0.05 -0.04 2.70 2.68 2waqA1 GLU 336 H 0.07 0.01 -0.45 -0.55 8.60 7.68 2waqA1 GLU 336 HA 0.08 0.08 0.42 -0.75 4.29 4.12 2waqA1 GLU 336 HB2 0.05 0.06 -0.01 -0.04 2.09 2.15 2waqA1 GLU 336 HB3 0.02 0.07 -0.06 -0.04 1.99 1.99 2waqA1 GLU 336 HG2 0.03 0.11 -0.10 -0.04 2.34 2.35 2waqA1 GLU 336 HG3 0.03 -0.16 -0.00 -0.04 2.34 2.16 2waqA1 VAL 337 H -0.02 0.77 0.29 -0.55 8.24 8.74 2waqA1 VAL 337 HA -0.25 0.33 0.73 -0.75 4.13 4.19 2waqA1 VAL 337 HB -0.79 0.08 -0.11 -0.04 2.12 1.25 2waqA1 VAL 337 HG13 -0.29 -0.02 -0.34 -0.04 0.97 0.28 2waqA1 VAL 337 HG23 -1.25 0.02 -0.17 -0.04 0.95 -0.49 2waqA1 GLY 338 H -0.11 0.38 0.24 -0.55 8.43 8.40 2waqA1 GLY 338 HA2 -0.05 0.28 0.77 -0.51 4.01 4.51 2waqA1 GLY 338 HA3 -0.02 -0.01 0.38 -0.51 4.01 3.85 2waqA1 VAL 339 H -0.04 0.59 0.19 -0.55 8.24 8.43 2waqA1 VAL 339 HA 0.23 0.20 0.81 -0.75 4.13 4.61 2waqA1 VAL 339 HB -0.01 -0.09 -0.12 -0.04 2.12 1.87 2waqA1 VAL 339 HG13 0.10 0.04 -0.22 -0.04 0.97 0.85 2waqA1 VAL 339 HG23 -0.19 0.02 -0.33 -0.04 0.95 0.40 2waqA1 PRO 340 HA -0.07 0.36 0.51 -0.51 4.44 4.74 2waqA1 PRO 340 HB2 -0.02 -0.27 -0.02 -0.04 2.28 1.93 2waqA1 PRO 340 HB3 -0.06 0.30 0.24 -0.04 2.02 2.47 2waqA1 PRO 340 HG2 -0.13 0.05 -0.24 -0.04 2.03 1.66 2waqA1 PRO 340 HG3 -0.06 0.08 -0.33 -0.04 2.03 1.68 2waqA1 PRO 340 HD2 0.25 0.03 0.04 -0.04 3.68 3.96 2waqA1 PRO 340 HD3 0.25 0.35 -0.04 -0.04 3.65 4.17 2waqA1 GLU 341 H -0.11 0.21 0.17 -0.55 8.60 8.32 2waqA1 GLU 341 HA -0.17 0.16 0.41 -0.75 4.29 3.94 2waqA1 GLU 341 HB2 -0.19 -0.00 0.09 -0.04 2.09 1.95 2waqA1 GLU 341 HB3 -0.08 0.00 0.04 -0.04 1.99 1.91 2waqA1 GLU 341 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.33 2waqA1 GLU 341 HG3 -0.55 0.04 -0.00 -0.04 2.34 1.78 2waqA1 ILE 342 H -0.04 0.10 0.00 -0.55 8.25 7.76 2waqA1 ILE 342 HA -0.01 0.13 0.41 -0.75 4.18 3.96 2waqA1 ILE 342 HB -0.02 -0.01 0.02 -0.04 1.89 1.85 2waqA1 ILE 342 HG12 -0.03 -0.11 0.12 -0.04 1.49 1.42 2waqA1 ILE 342 HG13 -0.03 0.03 0.04 -0.04 1.21 1.22 2waqA1 ILE 342 HG23 -0.00 0.02 -0.06 -0.04 0.93 0.85 2waqA1 ILE 342 HD13 -0.01 0.02 0.02 -0.04 0.88 0.86 2waqA1 ILE 343 H 0.01 0.06 -0.40 -0.55 8.25 7.37 2waqA1 ILE 343 HA 0.06 0.04 0.38 -0.75 4.18 3.91 2waqA1 ILE 343 HB 0.11 0.19 -0.05 -0.04 1.89 2.11 2waqA1 ILE 343 HG12 0.01 -0.15 -0.04 -0.04 1.49 1.27 2waqA1 ILE 343 HG13 0.09 0.07 -0.07 -0.04 1.21 1.26 2waqA1 ILE 343 HG23 0.20 0.01 -0.13 -0.04 0.93 0.97 2waqA1 ILE 343 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 2waqA1 ALA 344 H 0.05 0.32 -0.26 -0.55 8.40 7.97 2waqA1 ALA 344 HA 0.12 0.03 0.37 -0.75 4.34 4.11 2waqA1 ALA 344 HB3 0.22 0.04 0.07 -0.04 1.41 1.69 2waqA1 ARG 345 H 0.00 0.41 -0.22 -0.55 8.46 8.09 2waqA1 ARG 345 HA -0.71 0.09 0.51 -0.75 4.34 3.47 2waqA1 ARG 345 HB2 -0.05 -0.01 0.09 -0.04 1.90 1.88 2waqA1 ARG 345 HB3 -0.13 0.04 0.01 -0.04 1.80 1.68 2waqA1 ARG 345 HG2 -0.34 0.05 -0.11 -0.04 1.67 1.23 2waqA1 ARG 345 HG3 -0.02 0.07 -0.03 -0.04 1.67 1.65 2waqA1 ARG 345 HD2 -0.02 -0.07 -0.00 -0.04 3.22 3.08 2waqA1 ARG 345 HD3 -0.02 0.19 -0.10 -0.04 3.22 3.25 2waqA1 THR 346 H 0.05 0.22 -0.35 -0.55 8.28 7.66 2waqA1 THR 346 HA 0.10 0.04 0.57 -0.75 4.39 4.35 2waqA1 THR 346 HB 0.07 -0.00 0.18 -0.04 4.32 4.52 2waqA1 THR 346 HG23 0.06 -0.04 -0.08 -0.04 1.22 1.12 2waqA1 LEU 347 H 0.12 0.52 0.14 -0.55 8.37 8.59 2waqA1 LEU 347 HA 0.26 -0.06 0.50 -0.75 4.35 4.29 2waqA1 LEU 347 HB2 0.12 0.03 0.02 -0.04 1.64 1.77 2waqA1 LEU 347 HB3 0.17 0.02 -0.06 -0.04 1.64 1.73 2waqA1 LEU 347 HG 0.11 0.02 0.04 -0.04 1.64 1.77 2waqA1 LEU 347 HD13 0.10 -0.01 -0.14 -0.04 0.93 0.84 2waqA1 LEU 347 HD23 0.13 -0.02 -0.15 -0.04 0.89 0.81 2waqA1 THR 348 H 0.34 0.11 0.19 -0.55 8.28 8.37 2waqA1 THR 348 HA 0.08 0.26 0.88 -0.75 4.39 4.85 2waqA1 THR 348 HB 0.05 -0.01 -0.29 -0.04 4.32 4.03 2waqA1 THR 348 HG23 0.19 0.03 -0.45 -0.04 1.22 0.95 2waqA1 VAL 349 H -0.05 0.60 0.19 -0.55 8.24 8.43 2waqA1 VAL 349 HA -0.19 0.23 0.90 -0.75 4.13 4.31 2waqA1 VAL 349 HB -0.06 -0.08 -0.05 -0.04 2.12 1.88 2waqA1 VAL 349 HG13 -0.08 0.01 0.03 -0.04 0.97 0.89 2waqA1 VAL 349 HG23 -0.05 0.00 -0.01 -0.04 0.95 0.85 2waqA1 PRO 350 HA -0.04 0.12 0.48 -0.51 4.44 4.50 2waqA1 PRO 350 HB2 -0.04 -0.02 0.05 -0.04 2.28 2.22 2waqA1 PRO 350 HB3 -0.05 0.00 -0.04 -0.04 2.02 1.90 2waqA1 PRO 350 HG2 -0.10 -0.04 0.03 -0.04 2.03 1.88 2waqA1 PRO 350 HG3 -0.19 0.04 0.03 -0.04 2.03 1.87 2waqA1 PRO 350 HD2 -0.12 0.25 0.15 -0.04 3.68 3.92 2waqA1 PRO 350 HD3 -0.26 0.23 0.23 -0.04 3.65 3.81 2waqA1 GLU 351 H -0.03 0.51 0.28 -0.55 8.60 8.82 2waqA1 GLU 351 HA -0.01 0.05 0.59 -0.75 4.29 4.17 2waqA1 GLU 351 HB2 -0.02 0.07 0.07 -0.04 2.09 2.17 2waqA1 GLU 351 HB3 0.00 -0.03 0.11 -0.04 1.99 2.03 2waqA1 GLU 351 HG2 0.03 0.06 -0.03 -0.04 2.34 2.36 2waqA1 GLU 351 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 2waqA1 ARG 352 H 0.00 0.10 0.19 -0.55 8.46 8.19 2waqA1 ARG 352 HA 0.00 0.17 0.69 -0.75 4.34 4.45 2waqA1 ARG 352 HB2 -0.01 -0.08 0.05 -0.04 1.90 1.82 2waqA1 ARG 352 HB3 -0.02 0.07 0.04 -0.04 1.80 1.85 2waqA1 ARG 352 HG2 -0.01 0.06 -0.04 -0.04 1.67 1.64 2waqA1 ARG 352 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.68 2waqA1 ARG 352 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 2waqA1 ARG 352 HD3 -0.02 0.08 -0.01 -0.04 3.22 3.23 2waqA1 ILE 353 H 0.01 0.56 0.22 -0.55 8.25 8.49 2waqA1 ILE 353 HA -0.04 0.02 0.51 -0.75 4.18 3.91 2waqA1 ILE 353 HB 0.03 0.13 0.11 -0.04 1.89 2.11 2waqA1 ILE 353 HG12 -0.03 -0.01 -0.10 -0.04 1.49 1.30 2waqA1 ILE 353 HG13 -0.01 -0.01 -0.07 -0.04 1.21 1.08 2waqA1 ILE 353 HG23 -0.06 -0.04 -0.42 -0.04 0.93 0.37 2waqA1 ILE 353 HD13 0.05 -0.01 -0.17 -0.04 0.88 0.71 2waqA1 THR 354 H -0.16 0.13 0.18 -0.55 8.28 7.88 2waqA1 THR 354 HA -0.40 0.29 0.86 -0.75 4.39 4.38 2waqA1 THR 354 HB -1.71 0.02 0.09 -0.04 4.32 2.68 2waqA1 THR 354 HG23 -0.22 0.06 -0.13 -0.04 1.22 0.89 2waqA1 PRO 355 HA -0.15 0.10 0.43 -0.51 4.44 4.31 2waqA1 PRO 355 HB2 -0.13 0.04 0.03 -0.04 2.28 2.19 2waqA1 PRO 355 HB3 -0.09 0.06 0.16 -0.04 2.02 2.11 2waqA1 PRO 355 HG2 -0.24 0.07 0.09 -0.04 2.03 1.90 2waqA1 PRO 355 HG3 -0.19 0.07 0.09 -0.04 2.03 1.96 2waqA1 PRO 355 HD2 -1.04 0.12 0.18 -0.04 3.68 2.89 2waqA1 PRO 355 HD3 -0.45 0.19 0.23 -0.04 3.65 3.58 2waqA1 TRP 356 H -0.63 -0.05 -0.78 -0.55 7.97 5.96 2waqA1 TRP 356 HA -0.00 0.25 0.96 -0.75 4.62 5.08 2waqA1 TRP 356 HB2 0.00 0.04 0.10 -0.04 3.23 3.33 2waqA1 TRP 356 HB3 0.00 0.05 -0.07 -0.04 3.23 3.18 2waqA1 TRP 356 HD1 0.01 0.04 -0.28 -0.04 7.22 6.94 2waqA1 TRP 356 HE1 0.01 0.05 -0.04 -0.04 10.20 10.18 2waqA1 TRP 356 HE3 0.00 0.02 -0.09 -0.04 7.59 7.48 2waqA1 TRP 356 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.42 2waqA1 TRP 356 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.09 2waqA1 TRP 356 HH2 0.00 0.02 -0.00 -0.04 7.19 7.17 2waqA1 ASN 357 H -0.06 0.23 0.08 -0.55 8.53 8.24 2waqA1 ASN 357 HA 0.12 0.22 0.75 -0.75 4.76 5.09 2waqA1 ASN 357 HB2 0.13 0.03 0.18 -0.04 2.88 3.18 2waqA1 ASN 357 HB3 0.28 0.05 -0.03 -0.04 2.79 3.04 2waqA1 ASN 357 HD21 0.05 0.19 -0.01 -0.04 7.03 7.22 2waqA1 ASN 357 HD22 0.11 0.02 0.02 -0.04 7.74 7.85 2waqA1 ILE 358 H -0.01 0.18 -0.05 -0.55 8.25 7.83 2waqA1 ILE 358 HA -0.04 0.08 0.37 -0.75 4.18 3.84 2waqA1 ILE 358 HB -0.07 0.10 0.01 -0.04 1.89 1.88 2waqA1 ILE 358 HG12 -0.05 0.07 -0.10 -0.04 1.49 1.37 2waqA1 ILE 358 HG13 -0.05 -0.02 -0.31 -0.04 1.21 0.79 2waqA1 ILE 358 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.82 2waqA1 ILE 358 HD13 -0.07 0.02 -0.16 -0.04 0.88 0.63 2waqA1 GLU 359 H -0.01 0.14 -0.13 -0.55 8.60 8.05 2waqA1 GLU 359 HA -0.06 0.12 0.32 -0.75 4.29 3.92 2waqA1 GLU 359 HB2 -0.02 0.00 0.05 -0.04 2.09 2.08 2waqA1 GLU 359 HB3 -0.03 0.04 -0.07 -0.04 1.99 1.89 2waqA1 GLU 359 HG2 -0.04 0.02 -0.02 -0.04 2.34 2.26 2waqA1 GLU 359 HG3 -0.06 0.01 0.04 -0.04 2.34 2.28 2waqA1 LYS 360 H -0.03 0.07 -0.50 -0.55 8.42 7.41 2waqA1 LYS 360 HA -0.21 0.10 0.52 -0.75 4.32 3.99 2waqA1 LYS 360 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.85 2waqA1 LYS 360 HB3 0.04 0.17 0.11 -0.04 1.79 2.06 2waqA1 LYS 360 HG2 0.07 0.01 -0.16 -0.04 1.46 1.34 2waqA1 LYS 360 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.41 2waqA1 LYS 360 HD2 0.10 -0.01 0.01 -0.04 1.69 1.75 2waqA1 LYS 360 HD3 0.14 0.01 0.01 -0.04 1.68 1.80 2waqA1 LYS 360 HE2 0.60 0.01 -0.07 -0.04 2.99 3.50 2waqA1 LYS 360 HE3 0.21 0.00 -0.03 -0.04 2.99 3.13 2waqA1 LEU 361 H -0.00 0.41 -0.05 -0.55 8.37 8.18 2waqA1 LEU 361 HA 0.27 0.09 0.55 -0.75 4.35 4.51 2waqA1 LEU 361 HB2 0.03 0.10 0.14 -0.04 1.64 1.87 2waqA1 LEU 361 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.55 2waqA1 LEU 361 HG 0.11 0.01 0.03 -0.04 1.64 1.74 2waqA1 LEU 361 HD13 0.20 0.02 -0.05 -0.04 0.93 1.05 2waqA1 LEU 361 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 2waqA1 ARG 362 H -0.07 0.50 -0.10 -0.55 8.46 8.23 2waqA1 ARG 362 HA -0.06 0.05 0.48 -0.75 4.34 4.06 2waqA1 ARG 362 HB2 -0.08 -0.00 0.10 -0.04 1.90 1.88 2waqA1 ARG 362 HB3 -0.07 -0.03 -0.01 -0.04 1.80 1.65 2waqA1 ARG 362 HG2 -0.08 0.06 0.13 -0.04 1.67 1.74 2waqA1 ARG 362 HG3 -0.07 0.08 0.01 -0.04 1.67 1.65 2waqA1 ARG 362 HD2 -0.06 -0.15 -0.14 -0.04 3.22 2.84 2waqA1 ARG 362 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.07 2waqA1 GLN 363 H -0.20 0.29 -0.46 -0.55 8.47 7.55 2waqA1 GLN 363 HA -0.14 0.04 0.53 -0.75 4.36 4.03 2waqA1 GLN 363 HB2 -0.23 0.00 0.12 -0.04 2.15 2.00 2waqA1 GLN 363 HB3 -0.52 0.23 0.15 -0.04 2.02 1.84 2waqA1 GLN 363 HG2 -0.33 -0.02 -0.00 -0.04 2.40 2.00 2waqA1 GLN 363 HG3 -0.31 0.08 -0.18 -0.04 2.39 1.94 2waqA1 GLN 363 HE21 -0.07 -0.04 0.00 -0.04 6.97 6.82 2waqA1 GLN 363 HE22 -0.11 0.01 0.00 -0.04 7.69 7.55 2waqA1 PHE 364 H -0.27 0.22 -0.20 -0.55 8.34 7.53 2waqA1 PHE 364 HA -0.12 0.25 0.49 -0.75 4.62 4.49 2waqA1 PHE 364 HB2 -0.10 0.02 0.07 -0.04 3.15 3.10 2waqA1 PHE 364 HB3 -0.16 0.04 -0.25 -0.04 3.06 2.65 2waqA1 PHE 364 HD2 -0.13 0.05 -0.41 -0.04 7.28 6.75 2waqA1 PHE 364 HE2 -0.19 -0.08 -0.09 -0.04 7.38 6.99 2waqA1 PHE 364 HZ -0.13 -0.06 -0.04 -0.04 7.32 7.05 2waqA1 VAL 365 H 0.02 0.61 -0.11 -0.55 8.24 8.21 2waqA1 VAL 365 HA -0.03 0.04 0.34 -0.75 4.13 3.73 2waqA1 VAL 365 HB -0.01 0.04 0.01 -0.04 2.12 2.11 2waqA1 VAL 365 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.71 2waqA1 VAL 365 HG23 -0.04 -0.02 -0.10 -0.04 0.95 0.75 2waqA1 ILE 366 H -0.04 0.24 -0.51 -0.55 8.25 7.40 2waqA1 ILE 366 HA -0.03 0.11 0.60 -0.75 4.18 4.10 2waqA1 ILE 366 HB -0.05 0.11 0.09 -0.04 1.89 1.99 2waqA1 ILE 366 HG12 -0.03 -0.01 -0.14 -0.04 1.49 1.26 2waqA1 ILE 366 HG13 -0.04 -0.06 -0.01 -0.04 1.21 1.06 2waqA1 ILE 366 HG23 -0.06 0.00 -0.00 -0.04 0.93 0.83 2waqA1 ILE 366 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.72 2waqA1 ASN 367 H -0.02 0.34 -0.19 -0.55 8.53 8.11 2waqA1 ASN 367 HA -0.00 -0.08 0.45 -0.75 4.76 4.37 2waqA1 ASN 367 HB2 0.03 0.09 0.39 -0.04 2.88 3.35 2waqA1 ASN 367 HB3 0.05 0.03 -0.03 -0.04 2.79 2.79 2waqA1 ASN 367 HD21 -0.01 -0.20 0.01 -0.04 7.03 6.79 2waqA1 ASN 367 HD22 0.04 0.22 -0.05 -0.04 7.74 7.91 2waqA1 GLY 368 H -0.01 0.30 -0.09 -0.55 8.43 8.08 2waqA1 GLY 368 HA2 -0.04 0.09 0.27 -0.51 4.01 3.83 2waqA1 GLY 368 HA3 0.00 0.09 0.70 -0.51 4.01 4.29 2waqA1 PRO 369 HA 0.20 0.16 0.26 -0.51 4.44 4.55 2waqA1 PRO 369 HB2 0.05 -0.00 0.00 -0.04 2.28 2.29 2waqA1 PRO 369 HB3 -0.04 0.00 0.09 -0.04 2.02 2.04 2waqA1 PRO 369 HG2 0.01 -0.00 0.01 -0.04 2.03 2.00 2waqA1 PRO 369 HG3 -0.06 -0.06 -0.11 -0.04 2.03 1.76 2waqA1 PRO 369 HD2 0.01 0.06 0.19 -0.04 3.68 3.89 2waqA1 PRO 369 HD3 -0.04 0.15 0.12 -0.04 3.65 3.84 2waqA1 ASP 370 H 0.07 0.06 -0.27 -0.55 8.40 7.72 2waqA1 ASP 370 HA 0.06 0.19 0.67 -0.75 4.63 4.79 2waqA1 ASP 370 HB2 0.04 0.01 0.06 -0.04 2.71 2.79 2waqA1 ASP 370 HB3 0.05 -0.04 -0.08 -0.04 2.70 2.59 2waqA1 LYS 371 H 0.09 0.13 -0.14 -0.55 8.42 7.94 2waqA1 LYS 371 HA 0.11 -0.00 0.58 -0.75 4.32 4.27 2waqA1 LYS 371 HB2 0.07 0.01 0.04 -0.04 1.87 1.95 2waqA1 LYS 371 HB3 0.09 0.09 -0.12 -0.04 1.79 1.81 2waqA1 LYS 371 HG2 0.08 -0.04 0.02 -0.04 1.46 1.48 2waqA1 LYS 371 HG3 0.06 -0.01 -0.01 -0.04 1.46 1.47 2waqA1 LYS 371 HD2 0.10 0.07 -0.10 -0.04 1.69 1.72 2waqA1 LYS 371 HD3 0.18 -0.08 -0.03 -0.04 1.68 1.70 2waqA1 LYS 371 HE2 0.10 -0.03 0.01 -0.04 2.99 3.03 2waqA1 LYS 371 HE3 0.08 -0.00 -0.01 -0.04 2.99 3.02 2waqA1 TRP 372 H 0.28 0.01 0.06 -0.55 7.97 7.78 2waqA1 TRP 372 HA -0.08 0.10 0.01 -0.75 4.62 3.89 2waqA1 TRP 372 HB2 -0.02 -0.05 0.05 -0.04 3.23 3.17 2waqA1 TRP 372 HB3 0.02 -0.06 0.10 -0.04 3.23 3.26 2waqA1 TRP 372 HD1 -0.10 0.03 -0.11 -0.04 7.22 7.00 2waqA1 TRP 372 HE1 -0.01 0.34 -0.02 -0.04 10.20 10.47 2waqA1 TRP 372 HE3 0.05 -0.02 -0.01 -0.04 7.59 7.57 2waqA1 TRP 372 HZ2 0.02 -0.09 0.07 -0.04 7.44 7.40 2waqA1 TRP 372 HZ3 0.05 -0.02 0.00 -0.04 7.13 7.12 2waqA1 TRP 372 HH2 0.05 -0.06 0.05 -0.04 7.19 7.19 2waqA1 PRO 373 HA -0.76 0.12 0.59 -0.51 4.44 3.89 2waqA1 PRO 373 HB2 0.03 0.01 0.12 -0.04 2.28 2.40 2waqA1 PRO 373 HB3 -0.82 -0.02 0.06 -0.04 2.02 1.20 2waqA1 PRO 373 HG2 -0.03 0.01 0.05 -0.04 2.03 2.02 2waqA1 PRO 373 HG3 -0.13 -0.02 0.04 -0.04 2.03 1.88 2waqA1 PRO 373 HD2 0.09 0.07 -0.27 -0.04 3.68 3.52 2waqA1 PRO 373 HD3 0.37 -0.03 0.05 -0.04 3.65 4.00 2waqA1 GLY 374 H 0.05 0.32 0.22 -0.55 8.43 8.48 2waqA1 GLY 374 HA2 0.14 -0.01 0.80 -0.51 4.01 4.42 2waqA1 GLY 374 HA3 0.02 0.32 0.30 -0.51 4.01 4.15 2waqA1 ALA 375 H -0.21 0.35 0.06 -0.55 8.40 8.05 2waqA1 ALA 375 HA -0.52 0.16 0.89 -0.75 4.34 4.12 2waqA1 ALA 375 HB3 -0.11 -0.01 -0.26 -0.04 1.41 0.98 2waqA1 ASN 376 H -0.15 0.44 0.28 -0.55 8.53 8.56 2waqA1 ASN 376 HA -0.22 0.12 0.92 -0.75 4.76 4.83 2waqA1 ASN 376 HB2 0.01 0.01 0.09 -0.04 2.88 2.95 2waqA1 ASN 376 HB3 -0.35 -0.10 0.08 -0.04 2.79 2.38 2waqA1 ASN 376 HD21 0.24 0.77 0.14 -0.04 7.03 8.14 2waqA1 ASN 376 HD22 0.18 -0.11 0.02 -0.04 7.74 7.79 2waqA1 TYR 377 H 0.02 0.26 0.30 -0.55 8.29 8.32 2waqA1 TYR 377 HA -0.03 0.35 1.02 -0.75 4.56 5.15 2waqA1 TYR 377 HB2 0.01 -0.03 0.05 -0.04 3.06 3.06 2waqA1 TYR 377 HB3 0.00 -0.05 0.06 -0.04 2.98 2.95 2waqA1 TYR 377 HD2 0.01 0.04 -0.12 -0.04 7.15 7.04 2waqA1 TYR 377 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 2waqA1 VAL 378 H 0.14 0.29 0.25 -0.55 8.24 8.36 2waqA1 VAL 378 HA 0.08 0.22 0.76 -0.75 4.13 4.44 2waqA1 VAL 378 HB 0.03 0.06 -0.01 -0.04 2.12 2.17 2waqA1 VAL 378 HG13 0.04 -0.01 -0.03 -0.04 0.97 0.93 2waqA1 VAL 378 HG23 0.13 -0.01 -0.29 -0.04 0.95 0.74 2waqA1 ILE 379 H 0.07 0.68 0.26 -0.55 8.25 8.71 2waqA1 ILE 379 HA 0.03 0.14 0.72 -0.75 4.18 4.32 2waqA1 ILE 379 HB 0.01 -0.02 0.18 -0.04 1.89 2.03 2waqA1 ILE 379 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.38 2waqA1 ILE 379 HG13 0.03 -0.10 -0.05 -0.04 1.21 1.04 2waqA1 ILE 379 HG23 -0.03 0.05 -0.15 -0.04 0.93 0.76 2waqA1 ILE 379 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 2waqA1 ARG 380 H 0.00 0.58 0.30 -0.55 8.46 8.79 2waqA1 ARG 380 HA -0.42 0.12 0.52 -0.75 4.34 3.81 2waqA1 ARG 380 HB2 -0.08 -0.19 0.17 -0.04 1.90 1.77 2waqA1 ARG 380 HB3 -0.22 0.00 0.15 -0.04 1.80 1.69 2waqA1 ARG 380 HG2 0.25 0.02 -0.02 -0.04 1.67 1.88 2waqA1 ARG 380 HG3 0.07 0.19 0.06 -0.04 1.67 1.95 2waqA1 ARG 380 HD2 0.08 0.02 -0.05 -0.04 3.22 3.23 2waqA1 ARG 380 HD3 0.02 -0.07 0.01 -0.04 3.22 3.13 2waqA1 PRO 381 HA -0.17 0.22 0.47 -0.51 4.44 4.45 2waqA1 PRO 381 HB2 -0.15 0.04 -0.02 -0.04 2.28 2.10 2waqA1 PRO 381 HB3 -0.21 0.02 0.11 -0.04 2.02 1.91 2waqA1 PRO 381 HG2 -0.29 -0.01 0.03 -0.04 2.03 1.72 2waqA1 PRO 381 HG3 -0.38 0.12 0.05 -0.04 2.03 1.78 2waqA1 PRO 381 HD2 -1.15 0.06 0.20 -0.04 3.68 2.75 2waqA1 PRO 381 HD3 -1.39 0.12 -0.02 -0.04 3.65 2.32 2waqA1 ASP 382 H -0.17 -0.00 -0.40 -0.55 8.40 7.28 2waqA1 ASP 382 HA -0.06 0.12 0.45 -0.75 4.63 4.38 2waqA1 ASP 382 HB2 -0.05 -0.16 0.06 -0.04 2.71 2.52 2waqA1 ASP 382 HB3 -0.03 0.05 0.02 -0.04 2.70 2.70 2waqA1 GLY 383 H -0.07 0.38 -0.30 -0.55 8.43 7.88 2waqA1 GLY 383 HA2 -0.04 0.07 0.24 -0.51 4.01 3.77 2waqA1 GLY 383 HA3 -0.03 0.18 0.74 -0.51 4.01 4.39 2waqA1 ARG 384 H -0.03 -0.08 -0.07 -0.55 8.46 7.73 2waqA1 ARG 384 HA -0.00 0.15 0.65 -0.75 4.34 4.39 2waqA1 ARG 384 HB2 -0.01 0.01 -0.01 -0.04 1.90 1.86 2waqA1 ARG 384 HB3 0.00 -0.06 0.03 -0.04 1.80 1.73 2waqA1 ARG 384 HG2 0.02 0.12 -0.04 -0.04 1.67 1.74 2waqA1 ARG 384 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 2waqA1 ARG 384 HD2 0.02 0.02 -0.00 -0.04 3.22 3.21 2waqA1 ARG 384 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 2waqA1 ARG 385 H 0.02 0.17 0.19 -0.55 8.46 8.28 2waqA1 ARG 385 HA 0.04 0.17 0.75 -0.75 4.34 4.55 2waqA1 ARG 385 HB2 -0.02 0.05 0.03 -0.04 1.90 1.92 2waqA1 ARG 385 HB3 0.02 -0.01 0.01 -0.04 1.80 1.77 2waqA1 ARG 385 HG2 0.10 -0.03 -0.06 -0.04 1.67 1.64 2waqA1 ARG 385 HG3 -0.05 0.01 -0.08 -0.04 1.67 1.51 2waqA1 ARG 385 HD2 -0.13 -0.02 -0.11 -0.04 3.22 2.92 2waqA1 ARG 385 HD3 -0.77 0.01 -0.08 -0.04 3.22 2.34 2waqA1 ILE 386 H 0.11 0.24 0.21 -0.55 8.25 8.26 2waqA1 ILE 386 HA 0.04 0.17 0.96 -0.75 4.18 4.60 2waqA1 ILE 386 HB 0.04 -0.06 0.14 -0.04 1.89 1.97 2waqA1 ILE 386 HG12 0.07 0.11 -0.08 -0.04 1.49 1.55 2waqA1 ILE 386 HG13 0.06 -0.02 -0.04 -0.04 1.21 1.17 2waqA1 ILE 386 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.72 2waqA1 ILE 386 HD13 0.04 0.04 -0.16 -0.04 0.88 0.76 2waqA1 ASP 387 H -0.06 0.21 0.10 -0.55 8.40 8.10 2waqA1 ASP 387 HA -0.24 0.20 0.84 -0.75 4.63 4.68 2waqA1 ASP 387 HB2 -0.04 0.01 0.10 -0.04 2.71 2.74 2waqA1 ASP 387 HB3 -0.77 0.02 0.22 -0.04 2.70 2.12 2waqA1 LEU 388 H -0.35 0.71 0.29 -0.55 8.37 8.47 2waqA1 LEU 388 HA -0.15 0.02 0.15 -0.75 4.35 3.62 2waqA1 LEU 388 HB2 -0.20 0.15 0.01 -0.04 1.64 1.56 2waqA1 LEU 388 HB3 -0.11 -0.00 0.02 -0.04 1.64 1.51 2waqA1 LEU 388 HG -0.10 -0.03 -0.26 -0.04 1.64 1.21 2waqA1 LEU 388 HD13 -0.09 -0.02 -0.40 -0.04 0.93 0.38 2waqA1 LEU 388 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 2waqA1 ARG 389 H -0.33 0.07 -0.25 -0.55 8.46 7.40 2waqA1 ARG 389 HA -0.05 0.06 0.48 -0.75 4.34 4.08 2waqA1 ARG 389 HB2 -0.09 0.03 0.10 -0.04 1.90 1.91 2waqA1 ARG 389 HB3 -0.14 -0.04 0.04 -0.04 1.80 1.61 2waqA1 ARG 389 HG2 0.15 -0.01 -0.02 -0.04 1.67 1.75 2waqA1 ARG 389 HG3 0.22 -0.00 -0.17 -0.04 1.67 1.67 2waqA1 ARG 389 HD2 0.06 -0.03 0.01 -0.04 3.22 3.22 2waqA1 ARG 389 HD3 0.04 0.01 0.11 -0.04 3.22 3.34 2waqA1 TYR 390 H -0.57 0.27 -0.30 -0.55 8.29 7.14 2waqA1 TYR 390 HA -0.01 0.15 0.84 -0.75 4.56 4.79 2waqA1 TYR 390 HB2 0.00 -0.03 0.04 -0.04 3.06 3.03 2waqA1 TYR 390 HB3 0.00 0.03 -0.04 -0.04 2.98 2.93 2waqA1 TYR 390 HD2 0.01 -0.00 -0.03 -0.04 7.15 7.08 2waqA1 TYR 390 HE2 0.02 -0.00 0.03 -0.04 6.85 6.86 2waqA1 VAL 391 H 0.03 0.31 0.00 -0.55 8.24 8.03 2waqA1 VAL 391 HA 0.03 0.13 0.74 -0.75 4.13 4.28 2waqA1 VAL 391 HB -0.01 0.02 -0.22 -0.04 2.12 1.87 2waqA1 VAL 391 HG13 -0.06 0.05 -0.21 -0.04 0.97 0.70 2waqA1 VAL 391 HG23 -0.04 0.03 -0.12 -0.04 0.95 0.78 2waqA1 LYS 392 H 0.03 0.18 0.06 -0.55 8.42 8.13 2waqA1 LYS 392 HA 0.02 0.06 0.72 -0.75 4.32 4.37 2waqA1 LYS 392 HB2 0.02 0.01 0.19 -0.04 1.87 2.05 2waqA1 LYS 392 HB3 0.01 0.00 0.05 -0.04 1.79 1.82 2waqA1 LYS 392 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 2waqA1 LYS 392 HG3 0.04 -0.01 -0.08 -0.04 1.46 1.36 2waqA1 LYS 392 HD2 0.03 0.01 0.03 -0.04 1.69 1.71 2waqA1 LYS 392 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2waqA1 LYS 392 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2waqA1 LYS 392 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2waqA1 ASP 393 H 0.01 0.19 0.14 -0.55 8.40 8.19 2waqA1 ASP 393 HA -0.00 -0.02 0.44 -0.75 4.63 4.29 2waqA1 ASP 393 HB2 -0.00 0.01 -0.08 -0.04 2.71 2.60 2waqA1 ASP 393 HB3 -0.00 0.12 0.27 -0.04 2.70 3.04 2waqA1 ARG 394 H -0.01 0.19 0.12 -0.55 8.46 8.21 2waqA1 ARG 394 HA -0.02 0.14 0.52 -0.75 4.34 4.22 2waqA1 ARG 394 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.91 2waqA1 ARG 394 HB3 -0.02 0.13 0.04 -0.04 1.80 1.90 2waqA1 ARG 394 HG2 -0.04 0.06 0.14 -0.04 1.67 1.79 2waqA1 ARG 394 HG3 -0.04 -0.07 0.00 -0.04 1.67 1.53 2waqA1 ARG 394 HD2 -0.03 0.16 -0.22 -0.04 3.22 3.09 2waqA1 ARG 394 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 2waqA1 LYS 395 H -0.02 0.03 -0.18 -0.55 8.42 7.69 2waqA1 LYS 395 HA -0.03 0.18 0.50 -0.75 4.32 4.21 2waqA1 LYS 395 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 2waqA1 LYS 395 HB3 -0.02 0.02 -0.06 -0.04 1.79 1.70 2waqA1 LYS 395 HG2 -0.03 -0.01 0.07 -0.04 1.46 1.46 2waqA1 LYS 395 HG3 -0.03 0.06 0.04 -0.04 1.46 1.49 2waqA1 LYS 395 HD2 -0.02 0.03 0.00 -0.04 1.69 1.66 2waqA1 LYS 395 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2waqA1 LYS 395 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2waqA1 LYS 395 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2waqA1 GLU 396 H -0.02 0.21 -0.47 -0.55 8.60 7.78 2waqA1 GLU 396 HA -0.03 0.08 0.45 -0.75 4.29 4.03 2waqA1 GLU 396 HB2 -0.02 0.16 0.09 -0.04 2.09 2.28 2waqA1 GLU 396 HB3 -0.02 0.00 -0.07 -0.04 1.99 1.86 2waqA1 GLU 396 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 2waqA1 GLU 396 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.25 2waqA1 LEU 397 H -0.04 0.25 -0.21 -0.55 8.37 7.83 2waqA1 LEU 397 HA -0.09 0.05 0.21 -0.75 4.35 3.77 2waqA1 LEU 397 HB2 -0.06 0.17 -0.06 -0.04 1.64 1.65 2waqA1 LEU 397 HB3 -0.09 -0.03 0.00 -0.04 1.64 1.49 2waqA1 LEU 397 HG -0.03 0.02 -0.01 -0.04 1.64 1.57 2waqA1 LEU 397 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.80 2waqA1 LEU 397 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2waqA1 ALA 398 H -0.06 0.16 -0.77 -0.55 8.40 7.19 2waqA1 ALA 398 HA -0.08 0.06 0.49 -0.75 4.34 4.06 2waqA1 ALA 398 HB3 -0.05 0.06 0.03 -0.04 1.41 1.41 2waqA1 SER 399 H -0.06 0.38 -0.13 -0.55 8.46 8.10 2waqA1 SER 399 HA -0.06 0.16 0.70 -0.75 4.49 4.53 2waqA1 SER 399 HB2 -0.04 -0.03 0.17 -0.04 3.95 4.01 2waqA1 SER 399 HB3 -0.04 -0.04 0.05 -0.04 3.93 3.85 2waqA1 THR 400 H -0.13 0.14 -0.69 -0.55 8.28 7.05 2waqA1 THR 400 HA -0.09 0.17 0.80 -0.75 4.39 4.52 2waqA1 THR 400 HB -0.19 0.02 -0.05 -0.04 4.32 4.05 2waqA1 THR 400 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 2waqA1 LEU 401 H -0.23 0.20 -0.11 -0.55 8.37 7.69 2waqA1 LEU 401 HA -0.85 -0.01 0.47 -0.75 4.35 3.20 2waqA1 LEU 401 HB2 -0.16 0.06 0.07 -0.04 1.64 1.57 2waqA1 LEU 401 HB3 -0.16 -0.06 -0.05 -0.04 1.64 1.32 2waqA1 LEU 401 HG -0.20 0.39 0.10 -0.04 1.64 1.89 2waqA1 LEU 401 HD13 -0.08 -0.02 -0.11 -0.04 0.93 0.68 2waqA1 LEU 401 HD23 -0.28 -0.03 -0.09 -0.04 0.89 0.44 2waqA1 ALA 402 H -0.02 0.22 0.22 -0.55 8.40 8.27 2waqA1 ALA 402 HA -0.02 0.07 0.46 -0.75 4.34 4.10 2waqA1 ALA 402 HB3 0.07 0.04 -0.06 -0.04 1.41 1.42 2waqA1 PRO 403 HA -0.03 0.16 0.60 -0.51 4.44 4.66 2waqA1 PRO 403 HB2 -0.02 0.02 0.08 -0.04 2.28 2.31 2waqA1 PRO 403 HB3 -0.06 0.04 0.12 -0.04 2.02 2.07 2waqA1 PRO 403 HG2 -0.05 0.03 0.09 -0.04 2.03 2.07 2waqA1 PRO 403 HG3 -0.09 0.01 0.07 -0.04 2.03 1.97 2waqA1 PRO 403 HD2 -0.00 0.12 0.19 -0.04 3.68 3.95 2waqA1 PRO 403 HD3 -0.04 0.10 0.10 -0.04 3.65 3.77 2waqA1 GLY 404 H -0.02 0.20 0.19 -0.55 8.43 8.26 2waqA1 GLY 404 HA2 -0.06 -0.01 0.40 -0.51 4.01 3.84 2waqA1 GLY 404 HA3 -0.10 0.15 0.85 -0.51 4.01 4.40 2waqA1 TYR 405 H 0.21 0.34 -0.11 -0.55 8.29 8.18 2waqA1 TYR 405 HA -0.02 0.23 0.45 -0.75 4.56 4.47 2waqA1 TYR 405 HB2 -0.03 0.01 0.13 -0.04 3.06 3.13 2waqA1 TYR 405 HB3 -0.02 -0.01 -0.04 -0.04 2.98 2.87 2waqA1 TYR 405 HD2 -0.02 0.09 -0.09 -0.04 7.15 7.10 2waqA1 TYR 405 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.78 2waqA1 VAL 406 H 0.11 0.62 0.22 -0.55 8.24 8.64 2waqA1 VAL 406 HA 0.04 0.14 0.83 -0.75 4.13 4.38 2waqA1 VAL 406 HB 0.02 -0.09 0.12 -0.04 2.12 2.13 2waqA1 VAL 406 HG13 0.00 -0.01 -0.47 -0.04 0.97 0.45 2waqA1 VAL 406 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.72 2waqA1 VAL 407 H 0.03 0.39 0.14 -0.55 8.24 8.25 2waqA1 VAL 407 HA 0.04 0.10 0.88 -0.75 4.13 4.39 2waqA1 VAL 407 HB 0.02 0.01 0.15 -0.04 2.12 2.25 2waqA1 VAL 407 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 2waqA1 VAL 407 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 2waqA1 GLU 408 H 0.05 0.50 0.22 -0.55 8.60 8.82 2waqA1 GLU 408 HA -0.00 0.12 0.62 -0.75 4.29 4.28 2waqA1 GLU 408 HB2 0.18 -0.13 0.26 -0.04 2.09 2.35 2waqA1 GLU 408 HB3 0.15 0.06 0.03 -0.04 1.99 2.19 2waqA1 GLU 408 HG2 0.03 0.02 -0.14 -0.04 2.34 2.22 2waqA1 GLU 408 HG3 0.08 -0.05 -0.10 -0.04 2.34 2.24 2waqA1 ARG 409 H -0.08 0.50 0.38 -0.55 8.46 8.71 2waqA1 ARG 409 HA -0.27 0.10 0.65 -0.75 4.34 4.06 2waqA1 ARG 409 HB2 -0.16 -0.09 0.08 -0.04 1.90 1.68 2waqA1 ARG 409 HB3 -0.18 0.00 0.22 -0.04 1.80 1.81 2waqA1 ARG 409 HG2 -0.62 0.32 -0.01 -0.04 1.67 1.32 2waqA1 ARG 409 HG3 -0.98 -0.06 0.04 -0.04 1.67 0.63 2waqA1 ARG 409 HD2 -0.94 -0.08 -0.03 -0.04 3.22 2.13 2waqA1 ARG 409 HD3 -0.22 -0.09 0.01 -0.04 3.22 2.89 2waqA1 HIS 410 H -0.46 0.58 0.34 -0.55 8.41 8.33 2waqA1 HIS 410 HA -0.03 0.20 0.50 -0.75 4.63 4.55 2waqA1 HIS 410 HB2 -0.33 -0.18 0.11 -0.04 3.26 2.82 2waqA1 HIS 410 HB3 -0.02 0.08 -0.01 -0.04 3.20 3.21 2waqA1 HIS 410 HD2 0.02 0.12 -0.05 -0.04 6.97 7.01 2waqA1 HIS 410 HE1 -0.00 0.06 -0.25 -0.04 7.75 7.51 2waqA1 LEU 411 H 0.14 0.57 0.27 -0.55 8.37 8.81 2waqA1 LEU 411 HA 0.03 -0.03 0.58 -0.75 4.35 4.17 2waqA1 LEU 411 HB2 0.13 0.11 0.20 -0.04 1.64 2.04 2waqA1 LEU 411 HB3 0.13 -0.10 -0.06 -0.04 1.64 1.57 2waqA1 LEU 411 HG 0.04 -0.05 -0.05 -0.04 1.64 1.53 2waqA1 LEU 411 HD13 0.05 0.05 -0.27 -0.04 0.93 0.72 2waqA1 LEU 411 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.71 2waqA1 THR 412 H 0.00 0.13 0.21 -0.55 8.28 8.07 2waqA1 THR 412 HA 0.27 0.19 0.86 -0.75 4.39 4.96 2waqA1 THR 412 HB -0.00 -0.08 0.06 -0.04 4.32 4.26 2waqA1 THR 412 HG23 -0.53 0.08 -0.15 -0.04 1.22 0.59 2waqA1 ASP 413 H 0.32 0.12 0.12 -0.55 8.40 8.40 2waqA1 ASP 413 HA 0.14 0.31 0.45 -0.75 4.63 4.77 2waqA1 ASP 413 HB2 0.20 -0.03 0.23 -0.04 2.71 3.06 2waqA1 ASP 413 HB3 0.12 0.02 0.11 -0.04 2.70 2.91 2waqA1 GLY 414 H 0.07 0.36 0.41 -0.55 8.43 8.72 2waqA1 GLY 414 HA2 0.04 -0.05 0.29 -0.51 4.01 3.79 2waqA1 GLY 414 HA3 0.05 0.12 0.77 -0.51 4.01 4.45 2waqA1 ASP 415 H 0.04 0.44 0.24 -0.55 8.40 8.58 2waqA1 ASP 415 HA 0.02 -0.01 0.30 -0.75 4.63 4.18 2waqA1 ASP 415 HB2 0.03 -0.02 0.16 -0.04 2.71 2.83 2waqA1 ASP 415 HB3 0.01 0.13 -0.04 -0.04 2.70 2.76 2waqA1 VAL 416 H 0.02 0.06 0.19 -0.55 8.24 7.95 2waqA1 VAL 416 HA 0.03 0.27 0.77 -0.75 4.13 4.45 2waqA1 VAL 416 HB 0.02 -0.09 0.15 -0.04 2.12 2.16 2waqA1 VAL 416 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 2waqA1 VAL 416 HG23 0.03 -0.02 -0.00 -0.04 0.95 0.92 2waqA1 VAL 417 H 0.04 0.46 0.45 -0.55 8.24 8.64 2waqA1 VAL 417 HA 0.03 0.16 1.01 -0.75 4.13 4.57 2waqA1 VAL 417 HB -0.04 0.02 -0.10 -0.04 2.12 1.95 2waqA1 VAL 417 HG13 -0.12 0.02 -0.32 -0.04 0.97 0.51 2waqA1 VAL 417 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.69 2waqA1 LEU 418 H 0.09 0.40 0.23 -0.55 8.37 8.55 2waqA1 LEU 418 HA 0.15 0.24 0.78 -0.75 4.35 4.76 2waqA1 LEU 418 HB2 0.14 -0.02 0.11 -0.04 1.64 1.82 2waqA1 LEU 418 HB3 0.14 -0.03 -0.08 -0.04 1.64 1.62 2waqA1 LEU 418 HG 0.07 0.10 -0.12 -0.04 1.64 1.64 2waqA1 LEU 418 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.78 2waqA1 LEU 418 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.73 2waqA1 PHE 419 H 0.31 0.61 0.25 -0.55 8.34 8.96 2waqA1 PHE 419 HA -0.07 0.27 0.99 -0.75 4.62 5.07 2waqA1 PHE 419 HB2 -0.00 0.02 -0.10 -0.04 3.15 3.03 2waqA1 PHE 419 HB3 0.03 -0.04 0.07 -0.04 3.06 3.09 2waqA1 PHE 419 HD2 -0.53 0.14 0.01 -0.04 7.28 6.86 2waqA1 PHE 419 HE2 -0.44 -0.03 -0.20 -0.04 7.38 6.67 2waqA1 PHE 419 HZ -0.06 -0.09 -0.23 -0.04 7.32 6.90 2waqA1 ASN 420 H 0.03 0.71 0.31 -0.55 8.53 9.03 2waqA1 ASN 420 HA 0.11 0.34 1.10 -0.75 4.76 5.55 2waqA1 ASN 420 HB2 0.13 0.01 -0.13 -0.04 2.88 2.84 2waqA1 ASN 420 HB3 0.17 -0.11 0.04 -0.04 2.79 2.85 2waqA1 ASN 420 HD21 0.05 -0.07 -0.16 -0.04 7.03 6.81 2waqA1 ASN 420 HD22 0.08 0.31 0.19 -0.04 7.74 8.28 2waqA1 ARG 421 H 0.10 0.51 0.28 -0.55 8.46 8.80 2waqA1 ARG 421 HA -0.05 0.07 0.89 -0.75 4.34 4.49 2waqA1 ARG 421 HB2 -0.13 -0.08 0.02 -0.04 1.90 1.67 2waqA1 ARG 421 HB3 0.06 0.11 0.11 -0.04 1.80 2.03 2waqA1 ARG 421 HG2 -0.03 0.08 0.08 -0.04 1.67 1.75 2waqA1 ARG 421 HG3 -0.10 -0.01 0.13 -0.04 1.67 1.65 2waqA1 ARG 421 HD2 -0.09 -0.19 -0.02 -0.04 3.22 2.88 2waqA1 ARG 421 HD3 -0.05 -0.03 -0.09 -0.04 3.22 3.01 2waqA1 GLN 422 H -0.00 0.17 0.17 -0.55 8.47 8.26 2waqA1 GLN 422 HA 0.02 0.11 0.77 -0.75 4.36 4.50 2waqA1 GLN 422 HB2 0.02 -0.00 0.02 -0.04 2.15 2.14 2waqA1 GLN 422 HB3 0.03 0.02 -0.00 -0.04 2.02 2.02 2waqA1 GLN 422 HG2 0.02 -0.03 0.05 -0.04 2.40 2.40 2waqA1 GLN 422 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 2waqA1 GLN 422 HE21 0.03 0.00 -0.04 -0.04 6.97 6.92 2waqA1 GLN 422 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 2waqA1 PRO 423 HA 0.02 0.01 0.41 -0.51 4.44 4.36 2waqA1 PRO 423 HB2 0.01 0.01 -0.07 -0.04 2.28 2.19 2waqA1 PRO 423 HB3 0.01 0.02 0.06 -0.04 2.02 2.08 2waqA1 PRO 423 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2waqA1 PRO 423 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2waqA1 PRO 423 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 2waqA1 PRO 423 HD3 -0.00 0.19 0.65 -0.04 3.65 4.45 2waqA1 SER 424 H 0.02 0.12 0.12 -0.55 8.46 8.17 2waqA1 SER 424 HA 0.02 0.19 0.70 -0.75 4.49 4.65 2waqA1 SER 424 HB2 0.01 -0.05 0.20 -0.04 3.95 4.07 2waqA1 SER 424 HB3 0.01 0.11 0.06 -0.04 3.93 4.07 2waqA1 LEU 425 H 0.02 0.27 0.24 -0.55 8.37 8.35 2waqA1 LEU 425 HA 0.03 0.08 0.49 -0.75 4.35 4.19 2waqA1 LEU 425 HB2 0.02 -0.01 0.03 -0.04 1.64 1.64 2waqA1 LEU 425 HB3 0.02 -0.05 0.05 -0.04 1.64 1.63 2waqA1 LEU 425 HG 0.01 0.01 -0.07 -0.04 1.64 1.54 2waqA1 LEU 425 HD13 -0.00 0.02 0.09 -0.04 0.93 0.99 2waqA1 LEU 425 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2waqA1 HIS 426 H 0.09 0.11 0.08 -0.55 8.41 8.14 2waqA1 HIS 426 HA -0.03 0.19 0.78 -0.75 4.63 4.82 2waqA1 HIS 426 HB2 -0.05 0.05 0.05 -0.04 3.26 3.27 2waqA1 HIS 426 HB3 -0.08 -0.06 0.02 -0.04 3.20 3.05 2waqA1 HIS 426 HD2 -0.11 0.04 0.10 -0.04 6.97 6.95 2waqA1 HIS 426 HE1 -0.05 0.02 0.03 -0.04 7.75 7.70 2waqA1 ARG 427 H -0.47 0.13 0.16 -0.55 8.46 7.73 2waqA1 ARG 427 HA -0.07 0.21 0.63 -0.75 4.34 4.36 2waqA1 ARG 427 HB2 -0.09 0.08 0.08 -0.04 1.90 1.93 2waqA1 ARG 427 HB3 -0.15 0.02 0.11 -0.04 1.80 1.74 2waqA1 ARG 427 HG2 -0.34 -0.08 0.12 -0.04 1.67 1.33 2waqA1 ARG 427 HG3 -0.15 0.05 -0.08 -0.04 1.67 1.45 2waqA1 ARG 427 HD2 -0.07 0.05 -0.01 -0.04 3.22 3.14 2waqA1 ARG 427 HD3 -0.09 -0.02 0.03 -0.04 3.22 3.10 2waqA1 ILE 428 H -0.10 0.00 -0.01 -0.55 8.25 7.59 2waqA1 ILE 428 HA -0.08 0.15 0.31 -0.75 4.18 3.80 2waqA1 ILE 428 HB 0.03 -0.01 0.02 -0.04 1.89 1.89 2waqA1 ILE 428 HG12 0.05 -0.17 0.13 -0.04 1.49 1.46 2waqA1 ILE 428 HG13 0.06 0.01 0.06 -0.04 1.21 1.30 2waqA1 ILE 428 HG23 -0.15 0.02 0.02 -0.04 0.93 0.77 2waqA1 ILE 428 HD13 -0.06 0.05 0.03 -0.04 0.88 0.86 2waqA1 SER 429 H -0.03 0.04 -1.01 -0.55 8.46 6.92 2waqA1 SER 429 HA -0.17 0.15 0.35 -0.75 4.49 4.08 2waqA1 SER 429 HB2 0.01 0.15 0.07 -0.04 3.95 4.14 2waqA1 SER 429 HB3 0.03 0.11 0.25 -0.04 3.93 4.28 2waqA1 MET 430 H -0.02 0.25 -0.86 -0.55 8.47 7.29 2waqA1 MET 430 HA 0.25 0.31 0.53 -0.75 4.52 4.86 2waqA1 MET 430 HB2 0.06 0.03 -0.09 -0.04 2.15 2.11 2waqA1 MET 430 HB3 0.04 -0.03 0.11 -0.04 2.03 2.11 2waqA1 MET 430 HG2 0.10 -0.00 -0.21 -0.04 2.63 2.48 2waqA1 MET 430 HG3 0.12 -0.01 -0.20 -0.04 2.56 2.43 2waqA1 MET 430 HE3 -0.11 -0.02 -0.16 -0.04 2.10 1.77 2waqA1 MET 431 H 0.37 0.25 0.18 -0.55 8.47 8.72 2waqA1 MET 431 HA 0.07 0.16 0.93 -0.75 4.52 4.93 2waqA1 MET 431 HB2 0.21 -0.00 0.07 -0.04 2.15 2.39 2waqA1 MET 431 HB3 0.03 0.11 0.17 -0.04 2.03 2.29 2waqA1 MET 431 HG2 -0.04 -0.04 -0.03 -0.04 2.63 2.48 2waqA1 MET 431 HG3 -0.06 0.05 -0.13 -0.04 2.56 2.38 2waqA1 MET 431 HE3 -0.06 -0.00 0.00 -0.04 2.10 2.00 2waqA1 ALA 432 H 0.04 0.74 0.23 -0.55 8.40 8.85 2waqA1 ALA 432 HA 0.11 0.25 0.79 -0.75 4.34 4.74 2waqA1 ALA 432 HB3 0.03 -0.07 -0.13 -0.04 1.41 1.19 2waqA1 HIS 433 H 0.10 0.28 0.40 -0.55 8.41 8.65 2waqA1 HIS 433 HA 0.03 0.23 0.88 -0.75 4.63 5.01 2waqA1 HIS 433 HB2 -0.11 0.07 -0.10 -0.04 3.26 3.09 2waqA1 HIS 433 HB3 -0.17 -0.09 -0.19 -0.04 3.20 2.72 2waqA1 HIS 433 HD2 0.29 0.00 -0.28 -0.04 6.97 6.94 2waqA1 HIS 433 HE1 0.13 -0.02 0.03 -0.04 7.75 7.85 2waqA1 ARG 434 H 0.08 0.57 0.15 -0.55 8.46 8.71 2waqA1 ARG 434 HA 0.03 0.38 0.75 -0.75 4.34 4.75 2waqA1 ARG 434 HB2 0.04 -0.16 -0.10 -0.04 1.90 1.64 2waqA1 ARG 434 HB3 0.03 0.04 -0.07 -0.04 1.80 1.76 2waqA1 ARG 434 HG2 0.03 -0.03 -0.14 -0.04 1.67 1.49 2waqA1 ARG 434 HG3 0.03 -0.08 -0.08 -0.04 1.67 1.50 2waqA1 ARG 434 HD2 0.03 0.16 -0.28 -0.04 3.22 3.10 2waqA1 ARG 434 HD3 0.04 -0.08 -0.13 -0.04 3.22 3.02 2waqA1 VAL 435 H 0.02 0.50 0.01 -0.55 8.24 8.22 2waqA1 VAL 435 HA -0.05 0.15 0.36 -0.75 4.13 3.83 2waqA1 VAL 435 HB 0.04 -0.13 0.16 -0.04 2.12 2.15 2waqA1 VAL 435 HG13 0.05 -0.04 -0.36 -0.04 0.97 0.58 2waqA1 VAL 435 HG23 -0.03 0.09 -0.12 -0.04 0.95 0.84 2waqA1 ARG 436 H -0.04 0.83 0.34 -0.55 8.46 9.04 2waqA1 ARG 436 HA 0.02 0.04 0.82 -0.75 4.34 4.48 2waqA1 ARG 436 HB2 0.01 -0.04 -0.05 -0.04 1.90 1.78 2waqA1 ARG 436 HB3 -0.02 0.09 0.04 -0.04 1.80 1.87 2waqA1 ARG 436 HG2 -0.02 -0.05 -0.09 -0.04 1.67 1.48 2waqA1 ARG 436 HG3 -0.04 0.07 -0.30 -0.04 1.67 1.36 2waqA1 ARG 436 HD2 0.01 0.04 0.00 -0.04 3.22 3.23 2waqA1 ARG 436 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 2waqA1 VAL 437 H 0.01 0.09 -0.03 -0.55 8.24 7.76 2waqA1 VAL 437 HA -0.13 0.43 0.60 -0.75 4.13 4.28 2waqA1 VAL 437 HB -0.53 -0.10 0.08 -0.04 2.12 1.54 2waqA1 VAL 437 HG13 -0.91 0.01 -0.20 -0.04 0.97 -0.17 2waqA1 VAL 437 HG23 0.28 0.04 -0.13 -0.04 0.95 1.10 2waqA1 LEU 438 H -0.17 0.57 0.22 -0.55 8.37 8.45 2waqA1 LEU 438 HA -0.22 0.02 0.56 -0.75 4.35 3.96 2waqA1 LEU 438 HB2 -0.10 -0.09 0.08 -0.04 1.64 1.49 2waqA1 LEU 438 HB3 -0.10 0.08 -0.35 -0.04 1.64 1.22 2waqA1 LEU 438 HG -0.06 0.13 -0.22 -0.04 1.64 1.44 2waqA1 LEU 438 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 2waqA1 LEU 438 HD23 -0.05 0.07 -0.14 -0.04 0.89 0.74 2waqA1 LYS 439 H -0.12 0.09 0.13 -0.55 8.42 7.96 2waqA1 LYS 439 HA -0.10 -0.03 0.42 -0.75 4.32 3.86 2waqA1 LYS 439 HB2 -0.08 0.00 0.15 -0.04 1.87 1.90 2waqA1 LYS 439 HB3 -0.06 0.02 0.05 -0.04 1.79 1.76 2waqA1 LYS 439 HG2 -0.05 -0.00 -0.01 -0.04 1.46 1.36 2waqA1 LYS 439 HG3 -0.06 -0.02 0.10 -0.04 1.46 1.44 2waqA1 LYS 439 HD2 -0.04 0.00 0.02 -0.04 1.69 1.64 2waqA1 LYS 439 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 2waqA1 LYS 439 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.92 2waqA1 LYS 439 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 2waqA1 GLY 440 H -0.06 0.04 0.23 -0.55 8.43 8.09 2waqA1 GLY 440 HA2 -0.05 -0.00 0.36 -0.51 4.01 3.81 2waqA1 GLY 440 HA3 -0.05 0.23 0.86 -0.51 4.01 4.54 2waqA1 LEU 441 H -0.06 0.15 0.13 -0.55 8.37 8.05 2waqA1 LEU 441 HA -0.08 0.17 0.94 -0.75 4.35 4.63 2waqA1 LEU 441 HB2 -0.07 0.02 0.10 -0.04 1.64 1.66 2waqA1 LEU 441 HB3 -0.08 0.03 0.22 -0.04 1.64 1.77 2waqA1 LEU 441 HG -0.05 -0.10 -0.11 -0.04 1.64 1.34 2waqA1 LEU 441 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 2waqA1 LEU 441 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 2waqA1 THR 442 H -0.07 0.14 -0.13 -0.55 8.28 7.67 2waqA1 THR 442 HA -0.21 0.27 1.05 -0.75 4.39 4.75 2waqA1 THR 442 HB -0.00 0.14 -0.08 -0.04 4.32 4.33 2waqA1 THR 442 HG23 -0.05 -0.03 -0.25 -0.04 1.22 0.86 2waqA1 PHE 443 H -0.15 0.40 0.18 -0.55 8.34 8.23 2waqA1 PHE 443 HA -0.03 0.60 0.88 -0.75 4.62 5.31 2waqA1 PHE 443 HB2 0.20 -0.05 -0.00 -0.04 3.15 3.25 2waqA1 PHE 443 HB3 0.17 0.02 -0.08 -0.04 3.06 3.13 2waqA1 PHE 443 HD2 0.09 0.11 -0.03 -0.04 7.28 7.41 2waqA1 PHE 443 HE2 0.04 0.05 -0.10 -0.04 7.38 7.32 2waqA1 PHE 443 HZ 0.03 -0.07 -0.21 -0.04 7.32 7.02 2waqA1 ARG 444 H 0.07 0.25 0.31 -0.55 8.46 8.53 2waqA1 ARG 444 HA 0.08 0.37 0.97 -0.75 4.34 5.00 2waqA1 ARG 444 HB2 -0.00 -0.13 0.10 -0.04 1.90 1.83 2waqA1 ARG 444 HB3 0.00 0.06 -0.11 -0.04 1.80 1.71 2waqA1 ARG 444 HG2 0.01 0.02 -0.05 -0.04 1.67 1.61 2waqA1 ARG 444 HG3 -0.02 -0.04 -0.10 -0.04 1.67 1.47 2waqA1 ARG 444 HD2 -0.03 -0.02 -0.20 -0.04 3.22 2.93 2waqA1 ARG 444 HD3 0.01 0.14 -0.36 -0.04 3.22 2.97 2waqA1 LEU 445 H 0.16 0.40 0.09 -0.55 8.37 8.47 2waqA1 LEU 445 HA 0.15 0.21 0.89 -0.75 4.35 4.86 2waqA1 LEU 445 HB2 0.27 -0.02 -0.15 -0.04 1.64 1.71 2waqA1 LEU 445 HB3 0.41 -0.08 -0.02 -0.04 1.64 1.90 2waqA1 LEU 445 HG 0.24 0.12 -0.27 -0.04 1.64 1.68 2waqA1 LEU 445 HD13 0.11 0.03 0.01 -0.04 0.93 1.04 2waqA1 LEU 445 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2waqA1 ASN 446 H 0.14 0.29 0.07 -0.55 8.53 8.48 2waqA1 ASN 446 HA 0.08 0.30 0.52 -0.75 4.76 4.91 2waqA1 ASN 446 HB2 0.08 0.28 0.03 -0.04 2.88 3.24 2waqA1 ASN 446 HB3 0.11 -0.07 0.09 -0.04 2.79 2.88 2waqA1 ASN 446 HD21 0.02 -0.05 0.02 -0.04 7.03 6.98 2waqA1 ASN 446 HD22 0.04 0.46 -0.10 -0.04 7.74 8.10 2waqA1 LEU 447 H 0.11 0.22 0.14 -0.55 8.37 8.29 2waqA1 LEU 447 HA 0.25 0.20 0.24 -0.75 4.35 4.28 2waqA1 LEU 447 HB2 0.29 -0.01 0.10 -0.04 1.64 1.98 2waqA1 LEU 447 HB3 0.28 -0.11 0.07 -0.04 1.64 1.84 2waqA1 LEU 447 HG 0.05 0.05 0.02 -0.04 1.64 1.73 2waqA1 LEU 447 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 2waqA1 LEU 447 HD23 0.19 0.00 0.04 -0.04 0.89 1.08 2waqA1 LEU 448 H -0.03 0.11 -0.23 -0.55 8.37 7.68 2waqA1 LEU 448 HA -0.15 0.23 0.71 -0.75 4.35 4.38 2waqA1 LEU 448 HB2 -0.18 0.07 -0.07 -0.04 1.64 1.42 2waqA1 LEU 448 HB3 -0.33 -0.03 -0.05 -0.04 1.64 1.19 2waqA1 LEU 448 HG -0.35 -0.02 0.01 -0.04 1.64 1.24 2waqA1 LEU 448 HD13 -0.67 0.01 -0.02 -0.04 0.93 0.20 2waqA1 LEU 448 HD23 -1.06 -0.06 -0.17 -0.04 0.89 -0.44 2waqA1 VAL 449 H 0.08 0.35 -0.43 -0.55 8.24 7.68 2waqA1 VAL 449 HA 0.06 0.11 0.65 -0.75 4.13 4.19 2waqA1 VAL 449 HB 0.26 0.10 0.15 -0.04 2.12 2.59 2waqA1 VAL 449 HG13 0.30 0.02 0.04 -0.04 0.97 1.29 2waqA1 VAL 449 HG23 0.09 -0.00 -0.03 -0.04 0.95 0.97 2waqA1 CYS 450 H 0.06 0.20 -0.45 -0.55 8.50 7.76 2waqA1 CYS 450 HA 0.13 0.22 0.90 -0.75 4.58 5.08 2waqA1 CYS 450 HB2 0.05 0.02 0.10 -0.04 2.97 3.09 2waqA1 CYS 450 HB3 -0.02 -0.01 0.00 -0.04 2.97 2.90 2waqA1 PRO 451 HA -0.03 0.00 0.43 -0.51 4.44 4.34 2waqA1 PRO 451 HB2 -0.05 0.30 0.14 -0.04 2.28 2.63 2waqA1 PRO 451 HB3 -0.04 -0.04 0.11 -0.04 2.02 2.01 2waqA1 PRO 451 HG2 -0.03 0.02 0.17 -0.04 2.03 2.15 2waqA1 PRO 451 HG3 -0.02 -0.04 0.09 -0.04 2.03 2.03 2waqA1 PRO 451 HD2 -0.01 0.25 0.23 -0.04 3.68 4.11 2waqA1 PRO 451 HD3 0.01 0.09 0.19 -0.04 3.65 3.89 2waqA1 PRO 452 HA -0.15 0.02 0.49 -0.51 4.44 4.29 2waqA1 PRO 452 HB2 -0.60 0.13 -0.15 -0.04 2.28 1.62 2waqA1 PRO 452 HB3 -0.27 0.04 -0.03 -0.04 2.02 1.71 2waqA1 PRO 452 HG2 -0.08 0.05 -0.09 -0.04 2.03 1.87 2waqA1 PRO 452 HG3 -0.11 -0.01 -0.13 -0.04 2.03 1.74 2waqA1 PRO 452 HD2 0.01 0.04 -0.64 -0.04 3.68 3.05 2waqA1 PRO 452 HD3 -0.04 0.21 -0.02 -0.04 3.65 3.75 2waqA1 TYR 453 H 0.01 0.24 -0.32 -0.55 8.29 7.66 2waqA1 TYR 453 HA -0.04 0.16 0.66 -0.75 4.56 4.58 2waqA1 TYR 453 HB2 -0.08 0.03 -0.01 -0.04 3.06 2.96 2waqA1 TYR 453 HB3 -0.12 -0.05 0.03 -0.04 2.98 2.80 2waqA1 TYR 453 HD2 -0.02 0.13 -0.02 -0.04 7.15 7.19 2waqA1 TYR 453 HE2 0.15 0.09 -0.04 -0.04 6.85 7.01 2waqA1 ASN 454 H -0.01 0.07 -0.44 -0.55 8.53 7.60 2waqA1 ASN 454 HA -0.03 -0.12 0.19 -0.75 4.76 4.06 2waqA1 ASN 454 HB2 -0.03 0.06 -0.05 -0.04 2.88 2.82 2waqA1 ASN 454 HB3 -0.02 0.12 -0.00 -0.04 2.79 2.85 2waqA1 ASN 454 HD21 -0.03 -0.08 -0.01 -0.04 7.03 6.88 2waqA1 ASN 454 HD22 -0.02 0.08 0.06 -0.04 7.74 7.81 2waqA1 ALA 455 H -0.06 0.17 -0.18 -0.55 8.40 7.78 2waqA1 ALA 455 HA -0.14 0.16 0.96 -0.75 4.34 4.57 2waqA1 ALA 455 HB3 -0.21 0.04 -0.11 -0.04 1.41 1.09 2waqA1 ASP 456 H -0.16 0.16 0.08 -0.55 8.40 7.93 2waqA1 ASP 456 HA -0.24 0.14 0.74 -0.75 4.63 4.52 2waqA1 ASP 456 HB2 -0.04 -0.05 0.03 -0.04 2.71 2.61 2waqA1 ASP 456 HB3 -0.06 0.03 0.02 -0.04 2.70 2.66 2waqA1 PHE 457 H 0.07 0.16 0.02 -0.55 8.34 8.03 2waqA1 PHE 457 HA 0.00 0.19 0.96 -0.75 4.62 5.02 2waqA1 PHE 457 HB2 0.01 -0.04 0.22 -0.04 3.15 3.29 2waqA1 PHE 457 HB3 0.00 0.06 0.17 -0.04 3.06 3.26 2waqA1 PHE 457 HD2 0.02 0.07 -0.15 -0.04 7.28 7.18 2waqA1 PHE 457 HE2 0.04 -0.02 -0.22 -0.04 7.38 7.14 2waqA1 PHE 457 HZ 0.05 0.18 -0.20 -0.04 7.32 7.31 2waqA1 ASP 458 H 0.02 0.14 -0.09 -0.55 8.40 7.92 2waqA1 ASP 458 HA 0.05 0.19 0.70 -0.75 4.63 4.81 2waqA1 ASP 458 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 2waqA1 ASP 458 HB3 0.03 -0.00 -0.20 -0.04 2.70 2.49 2waqA1 GLY 459 H 0.03 -0.05 0.18 -0.55 8.43 8.05 2waqA1 GLY 459 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 2waqA1 GLY 459 HA3 -0.00 0.21 0.91 -0.51 4.01 4.62 2waqA1 ASP 460 H 0.00 -0.11 0.26 -0.55 8.40 8.01 2waqA1 ASP 460 HA -0.03 0.20 0.87 -0.75 4.63 4.92 2waqA1 ASP 460 HB2 -0.09 0.01 0.21 -0.04 2.71 2.81 2waqA1 ASP 460 HB3 -0.08 0.11 0.07 -0.04 2.70 2.75 2waqA1 GLU 461 H -0.03 0.31 0.24 -0.55 8.60 8.58 2waqA1 GLU 461 HA 0.00 0.15 0.86 -0.75 4.29 4.55 2waqA1 GLU 461 HB2 -0.01 0.00 0.02 -0.04 2.09 2.06 2waqA1 GLU 461 HB3 -0.00 0.03 -0.13 -0.04 1.99 1.84 2waqA1 GLU 461 HG2 -0.02 -0.04 -0.25 -0.04 2.34 1.99 2waqA1 GLU 461 HG3 -0.01 -0.01 -0.50 -0.04 2.34 1.77 2waqA1 MET 462 H 0.10 0.50 0.30 -0.55 8.47 8.83 2waqA1 MET 462 HA -0.07 0.22 1.12 -0.75 4.52 5.04 2waqA1 MET 462 HB2 -0.09 -0.07 -0.01 -0.04 2.15 1.95 2waqA1 MET 462 HB3 -0.61 0.12 0.01 -0.04 2.03 1.51 2waqA1 MET 462 HG2 -0.28 0.08 -0.02 -0.04 2.63 2.37 2waqA1 MET 462 HG3 -0.17 -0.15 -0.38 -0.04 2.56 1.82 2waqA1 MET 462 HE3 -1.64 0.01 -0.25 -0.04 2.10 0.18 2waqA1 ASN 463 H -0.05 1.00 0.47 -0.55 8.53 9.41 2waqA1 ASN 463 HA 0.12 0.27 0.98 -0.75 4.76 5.38 2waqA1 ASN 463 HB2 0.12 -0.01 0.14 -0.04 2.88 3.08 2waqA1 ASN 463 HB3 0.03 -0.03 -0.00 -0.04 2.79 2.75 2waqA1 ASN 463 HD21 0.06 -0.02 -0.08 -0.04 7.03 6.96 2waqA1 ASN 463 HD22 0.14 0.00 -0.08 -0.04 7.74 7.77 2waqA1 LEU 464 H -0.00 0.41 0.24 -0.55 8.37 8.48 2waqA1 LEU 464 HA 0.06 0.37 0.98 -0.75 4.35 5.01 2waqA1 LEU 464 HB2 -0.29 0.00 -0.15 -0.04 1.64 1.16 2waqA1 LEU 464 HB3 0.00 -0.20 0.22 -0.04 1.64 1.62 2waqA1 LEU 464 HG -0.53 -0.09 -0.13 -0.04 1.64 0.85 2waqA1 LEU 464 HD13 -0.10 0.02 -0.25 -0.04 0.93 0.56 2waqA1 LEU 464 HD23 -0.85 0.02 -0.17 -0.04 0.89 -0.15 2waqA1 HIS 465 H 0.24 0.39 0.15 -0.55 8.41 8.65 2waqA1 HIS 465 HA 0.08 0.20 0.94 -0.75 4.63 5.10 2waqA1 HIS 465 HB2 0.06 -0.04 0.08 -0.04 3.26 3.33 2waqA1 HIS 465 HB3 0.06 0.02 -0.01 -0.04 3.20 3.23 2waqA1 HIS 465 HD2 0.07 0.07 -0.08 -0.04 6.97 6.99 2waqA1 HIS 465 HE1 0.05 -0.01 -0.11 -0.04 7.75 7.64 2waqA1 VAL 466 H 0.17 0.62 0.26 -0.55 8.24 8.74 2waqA1 VAL 466 HA 0.05 0.18 0.96 -0.75 4.13 4.57 2waqA1 VAL 466 HB 0.09 -0.04 0.15 -0.04 2.12 2.29 2waqA1 VAL 466 HG13 -0.04 0.02 -0.18 -0.04 0.97 0.73 2waqA1 VAL 466 HG23 0.06 0.00 -0.26 -0.04 0.95 0.71 2waqA1 PRO 467 HA 0.01 -0.02 0.56 -0.51 4.44 4.49 2waqA1 PRO 467 HB2 -0.00 -0.07 -0.28 -0.04 2.28 1.89 2waqA1 PRO 467 HB3 0.02 0.00 -0.04 -0.04 2.02 1.96 2waqA1 PRO 467 HG2 0.01 0.14 0.04 -0.04 2.03 2.18 2waqA1 PRO 467 HG3 0.03 0.05 -0.07 -0.04 2.03 1.99 2waqA1 PRO 467 HD2 0.05 0.22 0.28 -0.04 3.68 4.18 2waqA1 PRO 467 HD3 0.07 0.06 -0.10 -0.04 3.65 3.64 2waqA1 GLN 468 H -0.04 -0.03 0.17 -0.55 8.47 8.03 2waqA1 GLN 468 HA -0.15 0.26 0.74 -0.75 4.36 4.45 2waqA1 GLN 468 HB2 -0.09 -0.13 0.19 -0.04 2.15 2.08 2waqA1 GLN 468 HB3 -0.19 0.01 0.07 -0.04 2.02 1.87 2waqA1 GLN 468 HG2 -0.17 0.04 0.07 -0.04 2.40 2.31 2waqA1 GLN 468 HG3 -0.22 -0.05 0.05 -0.04 2.39 2.13 2waqA1 GLN 468 HE21 -0.75 0.14 0.06 -0.04 6.97 6.38 2waqA1 GLN 468 HE22 -0.31 0.55 -0.08 -0.04 7.69 7.81 2waqA1 SER 469 H -0.03 0.01 0.16 -0.55 8.46 8.05 2waqA1 SER 469 HA -0.02 0.16 0.34 -0.75 4.49 4.21 2waqA1 SER 469 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 2waqA1 SER 469 HB3 -0.01 0.13 0.16 -0.04 3.93 4.16 2waqA1 GLU 470 H -0.00 0.18 0.20 -0.55 8.60 8.42 2waqA1 GLU 470 HA 0.00 0.17 0.37 -0.75 4.29 4.08 2waqA1 GLU 470 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 2waqA1 GLU 470 HB3 0.02 0.05 0.11 -0.04 1.99 2.13 2waqA1 GLU 470 HG2 0.00 -0.10 0.21 -0.04 2.34 2.41 2waqA1 GLU 470 HG3 0.01 0.03 0.08 -0.04 2.34 2.43 2waqA1 GLU 471 H 0.00 0.07 -0.11 -0.55 8.60 8.02 2waqA1 GLU 471 HA 0.01 0.11 0.47 -0.75 4.29 4.12 2waqA1 GLU 471 HB2 0.00 -0.05 0.07 -0.04 2.09 2.07 2waqA1 GLU 471 HB3 0.00 0.08 -0.03 -0.04 1.99 1.99 2waqA1 GLU 471 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 2waqA1 GLU 471 HG3 0.01 -0.06 0.05 -0.04 2.34 2.30 2waqA1 ALA 472 H -0.00 0.04 -0.29 -0.55 8.40 7.60 2waqA1 ALA 472 HA 0.00 0.07 0.27 -0.75 4.34 3.92 2waqA1 ALA 472 HB3 -0.00 0.04 0.01 -0.04 1.41 1.41 2waqA1 ILE 473 H -0.00 0.49 -0.27 -0.55 8.25 7.92 2waqA1 ILE 473 HA 0.01 0.12 0.35 -0.75 4.18 3.91 2waqA1 ILE 473 HB 0.01 -0.01 0.04 -0.04 1.89 1.89 2waqA1 ILE 473 HG12 -0.01 0.13 -0.08 -0.04 1.49 1.49 2waqA1 ILE 473 HG13 -0.01 -0.01 -0.30 -0.04 1.21 0.85 2waqA1 ILE 473 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 2waqA1 ILE 473 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 2waqA1 ALA 474 H 0.01 0.43 -0.19 -0.55 8.40 8.11 2waqA1 ALA 474 HA 0.01 0.04 0.35 -0.75 4.34 3.98 2waqA1 ALA 474 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 2waqA1 GLU 475 H 0.01 0.67 -0.14 -0.55 8.60 8.59 2waqA1 GLU 475 HA 0.00 -0.02 0.52 -0.75 4.29 4.05 2waqA1 GLU 475 HB2 0.00 0.23 0.09 -0.04 2.09 2.37 2waqA1 GLU 475 HB3 -0.00 0.06 -0.04 -0.04 1.99 1.97 2waqA1 GLU 475 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.34 2waqA1 GLU 475 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.29 2waqA1 ALA 476 H 0.01 0.47 -0.40 -0.55 8.40 7.94 2waqA1 ALA 476 HA 0.01 0.06 0.64 -0.75 4.34 4.29 2waqA1 ALA 476 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2waqA1 LYS 477 H 0.01 0.12 -0.71 -0.55 8.42 7.28 2waqA1 LYS 477 HA 0.02 0.13 0.87 -0.75 4.32 4.58 2waqA1 LYS 477 HB2 0.02 0.20 -0.13 -0.04 1.87 1.93 2waqA1 LYS 477 HB3 0.02 0.06 0.06 -0.04 1.79 1.89 2waqA1 LYS 477 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.38 2waqA1 LYS 477 HG3 0.03 0.01 0.05 -0.04 1.46 1.51 2waqA1 LYS 477 HD2 0.03 0.03 -0.07 -0.04 1.69 1.64 2waqA1 LYS 477 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2waqA1 LYS 477 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.91 2waqA1 LYS 477 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 2waqA1 GLU 478 H 0.01 0.27 0.17 -0.55 8.60 8.50 2waqA1 GLU 478 HA 0.01 0.13 0.70 -0.75 4.29 4.37 2waqA1 GLU 478 HB2 0.00 0.06 0.19 -0.04 2.09 2.30 2waqA1 GLU 478 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 2waqA1 GLU 478 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 2waqA1 GLU 478 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 2waqA1 ILE 479 H -0.00 0.10 -0.01 -0.55 8.25 7.79 2waqA1 ILE 479 HA -0.01 0.22 0.79 -0.75 4.18 4.43 2waqA1 ILE 479 HB -0.01 0.08 0.03 -0.04 1.89 1.95 2waqA1 ILE 479 HG12 -0.01 -0.00 -0.07 -0.04 1.49 1.37 2waqA1 ILE 479 HG13 -0.01 -0.17 0.02 -0.04 1.21 1.01 2waqA1 ILE 479 HG23 -0.02 0.00 0.05 -0.04 0.93 0.92 2waqA1 ILE 479 HD13 -0.02 0.03 0.05 -0.04 0.88 0.90 2waqA1 MET 480 H -0.01 -0.09 -0.32 -0.55 8.47 7.50 2waqA1 MET 480 HA -0.02 0.34 0.80 -0.75 4.52 4.89 2waqA1 MET 480 HB2 0.01 -0.05 -0.10 -0.04 2.15 1.96 2waqA1 MET 480 HB3 0.02 -0.06 0.03 -0.04 2.03 1.98 2waqA1 MET 480 HG2 -0.00 0.12 -0.06 -0.04 2.63 2.64 2waqA1 MET 480 HG3 -0.01 -0.09 -0.33 -0.04 2.56 2.09 2waqA1 MET 480 HE3 0.03 0.04 -0.09 -0.04 2.10 2.04 2waqA1 LEU 481 H -0.03 0.08 -0.18 -0.55 8.37 7.69 2waqA1 LEU 481 HA -0.02 0.14 0.45 -0.75 4.35 4.17 2waqA1 LEU 481 HB2 -0.04 0.10 0.05 -0.04 1.64 1.70 2waqA1 LEU 481 HB3 0.06 -0.19 -0.06 -0.04 1.64 1.41 2waqA1 LEU 481 HG 0.04 0.07 0.10 -0.04 1.64 1.81 2waqA1 LEU 481 HD13 0.17 0.01 0.02 -0.04 0.93 1.09 2waqA1 LEU 481 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 2waqA1 VAL 482 H -0.09 0.28 0.22 -0.55 8.24 8.11 2waqA1 VAL 482 HA -0.06 0.17 0.32 -0.75 4.13 3.81 2waqA1 VAL 482 HB -0.12 -0.10 0.12 -0.04 2.12 1.98 2waqA1 VAL 482 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.79 2waqA1 VAL 482 HG23 -0.30 0.16 0.15 -0.04 0.95 0.93 2waqA1 HIS 483 H 0.14 0.08 -0.12 -0.55 8.41 7.96 2waqA1 HIS 483 HA -0.01 0.07 0.23 -0.75 4.63 4.17 2waqA1 HIS 483 HB2 0.02 -0.02 0.05 -0.04 3.26 3.26 2waqA1 HIS 483 HB3 -0.00 -0.08 0.05 -0.04 3.20 3.13 2waqA1 HIS 483 HD2 -0.00 -0.05 -0.05 -0.04 6.97 6.82 2waqA1 HIS 483 HE1 0.04 -0.01 -0.08 -0.04 7.75 7.66 2waqA1 LYS 484 H -0.39 0.23 -0.80 -0.55 8.42 6.90 2waqA1 LYS 484 HA -0.28 0.07 0.57 -0.75 4.32 3.93 2waqA1 LYS 484 HB2 -0.55 -0.15 -0.08 -0.04 1.87 1.05 2waqA1 LYS 484 HB3 -0.18 0.16 -0.18 -0.04 1.79 1.55 2waqA1 LYS 484 HG2 -0.09 0.02 0.10 -0.04 1.46 1.44 2waqA1 LYS 484 HG3 -0.19 -0.09 0.02 -0.04 1.46 1.16 2waqA1 LYS 484 HD2 -0.06 0.10 -0.13 -0.04 1.69 1.56 2waqA1 LYS 484 HD3 -0.03 -0.03 0.06 -0.04 1.68 1.64 2waqA1 LYS 484 HE2 0.00 -0.11 0.00 -0.04 2.99 2.84 2waqA1 LYS 484 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.80 2waqA1 ASN 485 H -0.10 0.49 -0.31 -0.55 8.53 8.06 2waqA1 ASN 485 HA -0.03 0.18 0.85 -0.75 4.76 5.00 2waqA1 ASN 485 HB2 -0.06 0.07 0.05 -0.04 2.88 2.91 2waqA1 ASN 485 HB3 -0.05 -0.07 0.17 -0.04 2.79 2.79 2waqA1 ASN 485 HD21 -0.04 0.18 -0.33 -0.04 7.03 6.80 2waqA1 ASN 485 HD22 -0.08 0.31 -0.35 -0.04 7.74 7.58 2waqA1 ILE 486 H -0.04 0.17 -0.22 -0.55 8.25 7.61 2waqA1 ILE 486 HA -0.06 0.06 0.38 -0.75 4.18 3.80 2waqA1 ILE 486 HB -0.01 0.04 0.06 -0.04 1.89 1.94 2waqA1 ILE 486 HG12 -0.02 -0.05 -0.03 -0.04 1.49 1.35 2waqA1 ILE 486 HG13 -0.01 0.08 -0.03 -0.04 1.21 1.21 2waqA1 ILE 486 HG23 -0.05 -0.05 -0.03 -0.04 0.93 0.76 2waqA1 ILE 486 HD13 0.05 -0.02 -0.00 -0.04 0.88 0.86 2waqA1 ILE 487 H -0.04 0.11 -0.11 -0.55 8.25 7.65 2waqA1 ILE 487 HA -0.20 0.03 0.62 -0.75 4.18 3.88 2waqA1 ILE 487 HB -0.13 0.19 0.01 -0.04 1.89 1.92 2waqA1 ILE 487 HG12 0.00 -0.17 0.05 -0.04 1.49 1.33 2waqA1 ILE 487 HG13 -0.00 0.00 -0.02 -0.04 1.21 1.15 2waqA1 ILE 487 HG23 -0.09 -0.04 -0.12 -0.04 0.93 0.65 2waqA1 ILE 487 HD13 0.11 0.08 0.02 -0.04 0.88 1.05 2waqA1 THR 488 H -0.38 0.62 0.43 -0.55 8.28 8.41 2waqA1 THR 488 HA -0.20 0.11 0.45 -0.75 4.39 3.99 2waqA1 THR 488 HB -1.05 0.21 0.30 -0.04 4.32 3.74 2waqA1 THR 488 HG23 -0.49 -0.10 -0.00 -0.04 1.22 0.58 2waqA1 PRO 489 HA -0.44 0.03 0.51 -0.51 4.44 4.03 2waqA1 PRO 489 HB2 -0.11 0.01 -0.01 -0.04 2.28 2.13 2waqA1 PRO 489 HB3 -0.10 0.02 0.10 -0.04 2.02 2.00 2waqA1 PRO 489 HG2 -0.18 -0.04 0.12 -0.04 2.03 1.89 2waqA1 PRO 489 HG3 -0.07 0.14 0.10 -0.04 2.03 2.15 2waqA1 PRO 489 HD2 0.30 -0.02 0.25 -0.04 3.68 4.18 2waqA1 PRO 489 HD3 -0.06 0.30 0.27 -0.04 3.65 4.13 2waqA1 ARG 490 H -0.05 0.07 -0.15 -0.55 8.46 7.79 2waqA1 ARG 490 HA 0.01 0.09 0.43 -0.75 4.34 4.11 2waqA1 ARG 490 HB2 0.12 -0.02 0.08 -0.04 1.90 2.04 2waqA1 ARG 490 HB3 -0.01 -0.00 0.00 -0.04 1.80 1.75 2waqA1 ARG 490 HG2 0.09 0.02 0.03 -0.04 1.67 1.77 2waqA1 ARG 490 HG3 0.08 0.00 0.02 -0.04 1.67 1.73 2waqA1 ARG 490 HD2 0.41 0.00 -0.14 -0.04 3.22 3.46 2waqA1 ARG 490 HD3 0.09 -0.01 -0.07 -0.04 3.22 3.18 2waqA1 TYR 491 H -0.45 0.23 -0.29 -0.55 8.29 7.23 2waqA1 TYR 491 HA -0.15 0.08 0.42 -0.75 4.56 4.16 2waqA1 TYR 491 HB2 -0.18 0.03 -0.04 -0.04 3.06 2.82 2waqA1 TYR 491 HB3 -0.08 0.07 -0.17 -0.04 2.98 2.75 2waqA1 TYR 491 HD2 -0.17 0.05 -0.43 -0.04 7.15 6.56 2waqA1 TYR 491 HE2 -0.16 -0.04 -0.15 -0.04 6.85 6.47 2waqA1 GLY 492 H -0.18 0.09 -0.06 -0.55 8.43 7.73 2waqA1 GLY 492 HA2 -0.22 0.19 0.45 -0.51 4.01 3.93 2waqA1 GLY 492 HA3 -0.14 -0.12 0.07 -0.51 4.01 3.31 2waqA1 GLY 493 H -0.45 0.49 0.42 -0.55 8.43 8.35 2waqA1 GLY 493 HA2 -0.70 0.03 0.55 -0.51 4.01 3.38 2waqA1 GLY 493 HA3 -0.01 -0.01 0.17 -0.51 4.01 3.65 2waqA1 PRO 494 HA -0.20 0.24 0.63 -0.51 4.44 4.61 2waqA1 PRO 494 HB2 -0.11 0.13 -0.10 -0.04 2.28 2.16 2waqA1 PRO 494 HB3 -0.14 0.06 -0.04 -0.04 2.02 1.86 2waqA1 PRO 494 HG2 -0.11 0.04 -0.03 -0.04 2.03 1.90 2waqA1 PRO 494 HG3 -0.15 -0.04 -0.05 -0.04 2.03 1.75 2waqA1 PRO 494 HD2 -0.17 -0.00 -0.20 -0.04 3.68 3.26 2waqA1 PRO 494 HD3 -0.62 0.07 0.14 -0.04 3.65 3.20 2waqA1 ILE 495 H -0.16 0.62 0.38 -0.55 8.25 8.54 2waqA1 ILE 495 HA -0.07 -0.08 0.74 -0.75 4.18 4.01 2waqA1 ILE 495 HB -0.17 -0.02 0.09 -0.04 1.89 1.74 2waqA1 ILE 495 HG12 -0.10 -0.02 -0.21 -0.04 1.49 1.13 2waqA1 ILE 495 HG13 -0.07 -0.09 0.06 -0.04 1.21 1.07 2waqA1 ILE 495 HG23 -0.12 0.09 -0.00 -0.04 0.93 0.85 2waqA1 ILE 495 HD13 -0.13 0.04 -0.08 -0.04 0.88 0.66 2waqA1 ILE 496 H -0.10 0.19 -0.01 -0.55 8.25 7.79 2waqA1 ILE 496 HA -0.08 0.29 1.00 -0.75 4.18 4.64 2waqA1 ILE 496 HB -0.07 -0.05 0.12 -0.04 1.89 1.85 2waqA1 ILE 496 HG12 -0.04 0.04 -0.04 -0.04 1.49 1.42 2waqA1 ILE 496 HG13 -0.07 -0.06 -0.14 -0.04 1.21 0.90 2waqA1 ILE 496 HG23 -0.10 0.03 -0.28 -0.04 0.93 0.54 2waqA1 ILE 496 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 2waqA1 GLY 497 H -0.11 0.42 0.24 -0.55 8.43 8.43 2waqA1 GLY 497 HA2 -0.21 0.14 0.54 -0.51 4.01 3.97 2waqA1 GLY 497 HA3 -0.10 -0.03 0.03 -0.51 4.01 3.40 2waqA1 ALA 498 H -0.09 -0.15 0.17 -0.55 8.40 7.78 2waqA1 ALA 498 HA -0.37 0.11 0.51 -0.75 4.34 3.85 2waqA1 ALA 498 HB3 0.13 -0.03 0.01 -0.04 1.41 1.48 2waqA1 ALA 499 H 0.19 0.07 0.16 -0.55 8.40 8.27 2waqA1 ALA 499 HA 0.05 0.20 0.44 -0.75 4.34 4.28 2waqA1 ALA 499 HB3 0.15 0.03 0.16 -0.04 1.41 1.71 2waqA1 GLN 500 H 0.18 -0.08 0.16 -0.55 8.47 8.18 2waqA1 GLN 500 HA 0.04 0.18 0.87 -0.75 4.36 4.70 2waqA1 GLN 500 HB2 0.03 0.13 -0.06 -0.04 2.15 2.21 2waqA1 GLN 500 HB3 0.04 0.06 -0.13 -0.04 2.02 1.95 2waqA1 GLN 500 HG2 0.07 -0.14 0.07 -0.04 2.40 2.35 2waqA1 GLN 500 HG3 0.03 0.05 -0.01 -0.04 2.39 2.42 2waqA1 GLN 500 HE21 0.04 0.07 -0.04 -0.04 6.97 7.00 2waqA1 GLN 500 HE22 0.04 -0.05 -0.13 -0.04 7.69 7.51 2waqA1 ASP 501 H -0.01 0.12 0.16 -0.55 8.40 8.12 2waqA1 ASP 501 HA -0.10 0.21 0.47 -0.75 4.63 4.45 2waqA1 ASP 501 HB2 -0.24 -0.07 0.13 -0.04 2.71 2.49 2waqA1 ASP 501 HB3 -0.21 0.07 -0.03 -0.04 2.70 2.50 2waqA1 TYR 502 H 0.07 -0.09 -0.20 -0.55 8.29 7.52 2waqA1 TYR 502 HA 0.17 0.18 0.41 -0.75 4.56 4.56 2waqA1 TYR 502 HB2 0.15 -0.20 0.00 -0.04 3.06 2.97 2waqA1 TYR 502 HB3 0.45 0.10 -0.05 -0.04 2.98 3.44 2waqA1 TYR 502 HD2 0.22 -0.09 0.06 -0.04 7.15 7.29 2waqA1 TYR 502 HE2 0.07 0.08 -0.08 -0.04 6.85 6.88 2waqA1 ILE 503 H 0.20 0.02 -0.30 -0.55 8.25 7.62 2waqA1 ILE 503 HA -0.00 0.02 0.14 -0.75 4.18 3.59 2waqA1 ILE 503 HB 0.01 0.11 -0.00 -0.04 1.89 1.97 2waqA1 ILE 503 HG12 0.11 -0.25 -0.35 -0.04 1.49 0.96 2waqA1 ILE 503 HG13 0.04 0.21 -0.18 -0.04 1.21 1.24 2waqA1 ILE 503 HG23 -0.01 -0.04 -0.16 -0.04 0.93 0.68 2waqA1 ILE 503 HD13 0.04 -0.01 -0.40 -0.04 0.88 0.48 2waqA1 SER 504 H -0.06 0.30 -0.48 -0.55 8.46 7.67 2waqA1 SER 504 HA -0.13 0.14 0.36 -0.75 4.49 4.10 2waqA1 SER 504 HB2 -0.26 0.10 0.08 -0.04 3.95 3.84 2waqA1 SER 504 HB3 -0.35 -0.02 0.06 -0.04 3.93 3.57 2waqA1 GLY 505 H -0.08 0.41 -0.11 -0.55 8.43 8.11 2waqA1 GLY 505 HA2 0.08 0.04 0.52 -0.51 4.01 4.14 2waqA1 GLY 505 HA3 0.07 0.12 0.32 -0.51 4.01 4.01 2waqA1 ALA 506 H -0.20 0.68 -0.18 -0.55 8.40 8.16 2waqA1 ALA 506 HA -0.56 0.01 0.46 -0.75 4.34 3.50 2waqA1 ALA 506 HB3 -1.03 -0.02 -0.11 -0.04 1.41 0.21 2waqA1 TYR 507 H 0.05 0.31 -0.36 -0.55 8.29 7.73 2waqA1 TYR 507 HA -0.01 0.05 0.73 -0.75 4.56 4.58 2waqA1 TYR 507 HB2 -0.02 0.04 0.15 -0.04 3.06 3.19 2waqA1 TYR 507 HB3 -0.04 0.18 0.20 -0.04 2.98 3.28 2waqA1 TYR 507 HD2 0.05 0.01 -0.12 -0.04 7.15 7.04 2waqA1 TYR 507 HE2 0.10 -0.02 -0.06 -0.04 6.85 6.82 2waqA1 LEU 508 H 0.17 0.37 -0.08 -0.55 8.37 8.28 2waqA1 LEU 508 HA 0.10 0.03 0.31 -0.75 4.35 4.04 2waqA1 LEU 508 HB2 0.31 0.05 0.14 -0.04 1.64 2.10 2waqA1 LEU 508 HB3 0.40 -0.03 0.05 -0.04 1.64 2.03 2waqA1 LEU 508 HG 0.26 0.14 0.08 -0.04 1.64 2.08 2waqA1 LEU 508 HD13 0.19 -0.04 -0.09 -0.04 0.93 0.95 2waqA1 LEU 508 HD23 0.32 -0.01 0.01 -0.04 0.89 1.17 2waqA1 LEU 509 H -0.07 0.15 -0.65 -0.55 8.37 7.25 2waqA1 LEU 509 HA -0.53 0.09 0.67 -0.75 4.35 3.82 2waqA1 LEU 509 HB2 -0.34 0.10 0.04 -0.04 1.64 1.40 2waqA1 LEU 509 HB3 -0.22 0.01 0.08 -0.04 1.64 1.48 2waqA1 LEU 509 HG -0.30 0.03 -0.06 -0.04 1.64 1.27 2waqA1 LEU 509 HD13 -1.04 -0.02 -0.02 -0.04 0.93 -0.19 2waqA1 LEU 509 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 2waqA1 THR 510 H -0.18 0.33 -0.09 -0.55 8.28 7.79 2waqA1 THR 510 HA -0.16 0.00 -0.01 -0.75 4.39 3.47 2waqA1 THR 510 HB -0.14 0.13 0.17 -0.04 4.32 4.45 2waqA1 THR 510 HG23 -0.43 -0.01 -0.03 -0.04 1.22 0.71 2waqA1 VAL 511 H -0.18 0.19 -0.73 -0.55 8.24 6.97 2waqA1 VAL 511 HA -0.11 0.05 0.54 -0.75 4.13 3.86 2waqA1 VAL 511 HB -0.08 -0.23 -0.01 -0.04 2.12 1.75 2waqA1 VAL 511 HG13 -0.48 0.06 -0.01 -0.04 0.97 0.49 2waqA1 VAL 511 HG23 -0.11 0.02 -0.29 -0.04 0.95 0.54 2waqA1 LYS 512 H -0.02 0.09 0.12 -0.55 8.42 8.06 2waqA1 LYS 512 HA -0.02 0.11 0.44 -0.75 4.32 4.09 2waqA1 LYS 512 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 2waqA1 LYS 512 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 2waqA1 LYS 512 HG2 0.01 0.07 0.08 -0.04 1.46 1.57 2waqA1 LYS 512 HG3 0.02 -0.08 0.14 -0.04 1.46 1.50 2waqA1 LYS 512 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 2waqA1 LYS 512 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2waqA1 LYS 512 HE2 0.05 0.03 -0.17 -0.04 2.99 2.85 2waqA1 LYS 512 HE3 0.05 -0.15 -0.02 -0.04 2.99 2.83 2waqA1 THR 513 H -0.03 0.05 -0.25 -0.55 8.28 7.51 2waqA1 THR 513 HA -0.04 0.10 0.47 -0.75 4.39 4.16 2waqA1 THR 513 HB -0.02 0.05 0.17 -0.04 4.32 4.48 2waqA1 THR 513 HG23 -0.05 -0.00 0.02 -0.04 1.22 1.16 2waqA1 THR 514 H -0.04 0.52 -0.28 -0.55 8.28 7.94 2waqA1 THR 514 HA 0.03 0.06 0.55 -0.75 4.39 4.28 2waqA1 THR 514 HB -0.06 0.13 0.13 -0.04 4.32 4.48 2waqA1 THR 514 HG23 -0.05 -0.06 -0.03 -0.04 1.22 1.05 2waqA1 LEU 515 H -0.00 0.25 0.10 -0.55 8.37 8.18 2waqA1 LEU 515 HA 0.04 0.22 0.87 -0.75 4.35 4.72 2waqA1 LEU 515 HB2 -0.33 -0.01 0.04 -0.04 1.64 1.30 2waqA1 LEU 515 HB3 -0.57 -0.02 -0.13 -0.04 1.64 0.87 2waqA1 LEU 515 HG -0.09 -0.00 -0.12 -0.04 1.64 1.38 2waqA1 LEU 515 HD13 -0.09 0.05 -0.27 -0.04 0.93 0.59 2waqA1 LEU 515 HD23 -0.53 -0.01 -0.09 -0.04 0.89 0.22 2waqA1 LEU 516 H 0.23 0.89 0.32 -0.55 8.37 9.27 2waqA1 LEU 516 HA 0.24 0.14 0.87 -0.75 4.35 4.85 2waqA1 LEU 516 HB2 0.21 0.02 0.07 -0.04 1.64 1.89 2waqA1 LEU 516 HB3 0.16 -0.06 -0.06 -0.04 1.64 1.64 2waqA1 LEU 516 HG 0.18 0.05 -0.16 -0.04 1.64 1.68 2waqA1 LEU 516 HD13 -0.02 -0.02 -0.37 -0.04 0.93 0.48 2waqA1 LEU 516 HD23 0.02 -0.00 -0.17 -0.04 0.89 0.70 2waqA1 THR 517 H 0.21 0.17 0.23 -0.55 8.28 8.35 2waqA1 THR 517 HA -0.02 0.28 0.72 -0.75 4.39 4.62 2waqA1 THR 517 HB 0.08 -0.32 0.19 -0.04 4.32 4.23 2waqA1 THR 517 HG23 -0.03 0.03 0.13 -0.04 1.22 1.31 2waqA1 LYS 518 H 0.03 0.32 0.24 -0.55 8.42 8.46 2waqA1 LYS 518 HA 0.23 0.08 0.44 -0.75 4.32 4.32 2waqA1 LYS 518 HB2 0.05 -0.00 0.09 -0.04 1.87 1.97 2waqA1 LYS 518 HB3 0.11 0.04 0.14 -0.04 1.79 2.04 2waqA1 LYS 518 HG2 0.22 0.03 0.08 -0.04 1.46 1.74 2waqA1 LYS 518 HG3 0.08 0.07 0.15 -0.04 1.46 1.72 2waqA1 LYS 518 HD2 0.01 0.00 0.07 -0.04 1.69 1.73 2waqA1 LYS 518 HD3 -0.04 0.03 0.09 -0.04 1.68 1.73 2waqA1 LYS 518 HE2 -0.14 0.19 0.20 -0.04 2.99 3.20 2waqA1 LYS 518 HE3 -0.05 -0.10 0.13 -0.04 2.99 2.94 2waqA1 GLU 519 H 0.05 -0.08 -0.54 -0.55 8.60 7.48 2waqA1 GLU 519 HA 0.02 0.22 0.79 -0.75 4.29 4.57 2waqA1 GLU 519 HB2 0.03 -0.05 0.03 -0.04 2.09 2.07 2waqA1 GLU 519 HB3 0.03 0.08 -0.02 -0.04 1.99 2.03 2waqA1 GLU 519 HG2 0.02 0.07 -0.04 -0.04 2.34 2.35 2waqA1 GLU 519 HG3 0.02 -0.07 -0.10 -0.04 2.34 2.14 2waqA1 GLU 520 H 0.08 -0.07 -0.03 -0.55 8.60 8.03 2waqA1 GLU 520 HA 0.07 0.15 0.52 -0.75 4.29 4.27 2waqA1 GLU 520 HB2 0.14 -0.17 0.29 -0.04 2.09 2.32 2waqA1 GLU 520 HB3 0.16 0.11 0.03 -0.04 1.99 2.24 2waqA1 GLU 520 HG2 0.09 0.11 0.07 -0.04 2.34 2.57 2waqA1 GLU 520 HG3 0.09 -0.08 0.11 -0.04 2.34 2.42 2waqA1 ALA 521 H 0.06 0.66 -0.09 -0.55 8.40 8.48 2waqA1 ALA 521 HA 0.02 0.08 0.35 -0.75 4.34 4.04 2waqA1 ALA 521 HB3 -0.14 0.00 -0.02 -0.04 1.41 1.20 2waqA1 GLN 522 H -0.04 0.22 -0.24 -0.55 8.47 7.86 2waqA1 GLN 522 HA -0.04 0.04 0.24 -0.75 4.36 3.84 2waqA1 GLN 522 HB2 -0.01 0.06 0.07 -0.04 2.15 2.23 2waqA1 GLN 522 HB3 -0.02 0.03 0.03 -0.04 2.02 2.01 2waqA1 GLN 522 HG2 -0.08 -0.01 0.03 -0.04 2.40 2.30 2waqA1 GLN 522 HG3 -0.09 -0.00 0.09 -0.04 2.39 2.36 2waqA1 GLN 522 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.94 2waqA1 GLN 522 HE22 -0.05 -0.06 0.06 -0.04 7.69 7.60 2waqA1 GLN 523 H 0.02 0.24 -0.61 -0.55 8.47 7.57 2waqA1 GLN 523 HA 0.02 0.03 0.41 -0.75 4.36 4.06 2waqA1 GLN 523 HB2 0.03 0.26 0.15 -0.04 2.15 2.55 2waqA1 GLN 523 HB3 0.05 0.09 -0.01 -0.04 2.02 2.11 2waqA1 GLN 523 HG2 0.03 0.00 -0.00 -0.04 2.40 2.39 2waqA1 GLN 523 HG3 0.02 -0.04 0.07 -0.04 2.39 2.40 2waqA1 GLN 523 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 2waqA1 GLN 523 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 2waqA1 ILE 524 H 0.04 0.44 -0.27 -0.55 8.25 7.91 2waqA1 ILE 524 HA 0.05 0.08 0.60 -0.75 4.18 4.16 2waqA1 ILE 524 HB 0.04 0.09 0.17 -0.04 1.89 2.15 2waqA1 ILE 524 HG12 0.16 -0.06 -0.13 -0.04 1.49 1.42 2waqA1 ILE 524 HG13 0.11 0.19 0.04 -0.04 1.21 1.51 2waqA1 ILE 524 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 2waqA1 ILE 524 HD13 0.23 -0.03 -0.04 -0.04 0.88 0.99 2waqA1 LEU 525 H 0.01 0.35 0.02 -0.55 8.37 8.20 2waqA1 LEU 525 HA 0.06 0.01 0.30 -0.75 4.35 3.96 2waqA1 LEU 525 HB2 -0.01 0.02 0.02 -0.04 1.64 1.63 2waqA1 LEU 525 HB3 0.00 0.05 0.03 -0.04 1.64 1.67 2waqA1 LEU 525 HG -0.04 0.00 -0.08 -0.04 1.64 1.49 2waqA1 LEU 525 HD13 0.12 0.01 -0.06 -0.04 0.93 0.96 2waqA1 LEU 525 HD23 -0.02 -0.04 -0.11 -0.04 0.89 0.67 2waqA1 GLY 526 H 0.02 0.18 -0.83 -0.55 8.43 7.25 2waqA1 GLY 526 HA2 0.01 0.04 0.41 -0.51 4.01 3.96 2waqA1 GLY 526 HA3 0.01 0.02 0.24 -0.51 4.01 3.77 2waqA1 VAL 527 H 0.02 0.42 -0.14 -0.55 8.24 7.99 2waqA1 VAL 527 HA 0.01 0.04 0.46 -0.75 4.13 3.89 2waqA1 VAL 527 HB 0.00 0.03 -0.11 -0.04 2.12 2.00 2waqA1 VAL 527 HG13 0.01 -0.03 0.05 -0.04 0.97 0.96 2waqA1 VAL 527 HG23 0.02 0.04 0.09 -0.04 0.95 1.06 2waqA1 ALA 528 H 0.03 0.19 -0.44 -0.55 8.40 7.63 2waqA1 ALA 528 HA -0.02 0.06 0.76 -0.75 4.34 4.38 2waqA1 ALA 528 HB3 0.10 0.02 -0.01 -0.04 1.41 1.49 2waqA1 ASP 529 H 0.02 0.09 0.06 -0.55 8.40 8.02 2waqA1 ASP 529 HA 0.11 0.14 0.60 -0.75 4.63 4.73 2waqA1 ASP 529 HB2 0.13 0.02 0.09 -0.04 2.71 2.91 2waqA1 ASP 529 HB3 0.40 -0.03 0.20 -0.04 2.70 3.23 2waqA1 VAL 530 H 0.08 0.48 0.10 -0.55 8.24 8.36 2waqA1 VAL 530 HA 0.12 0.11 0.95 -0.75 4.13 4.55 2waqA1 VAL 530 HB -0.05 -0.11 -0.04 -0.04 2.12 1.87 2waqA1 VAL 530 HG13 -0.04 -0.00 -0.24 -0.04 0.97 0.65 2waqA1 VAL 530 HG23 0.02 0.02 -0.05 -0.04 0.95 0.89 2waqA1 LYS 531 H -0.01 0.18 0.05 -0.55 8.42 8.08 2waqA1 LYS 531 HA -0.01 0.21 0.79 -0.75 4.32 4.55 2waqA1 LYS 531 HB2 -0.04 -0.01 0.12 -0.04 1.87 1.90 2waqA1 LYS 531 HB3 -0.03 -0.01 0.22 -0.04 1.79 1.92 2waqA1 LYS 531 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.46 2waqA1 LYS 531 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.31 2waqA1 LYS 531 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 2waqA1 LYS 531 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 2waqA1 LYS 531 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 2waqA1 LYS 531 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2waqA1 ILE 532 H -0.04 0.22 -0.48 -0.55 8.25 7.41 2waqA1 ILE 532 HA -0.05 0.18 0.95 -0.75 4.18 4.51 2waqA1 ILE 532 HB -0.07 0.10 0.01 -0.04 1.89 1.89 2waqA1 ILE 532 HG12 -0.18 0.12 -0.03 -0.04 1.49 1.36 2waqA1 ILE 532 HG13 -0.08 -0.08 -0.05 -0.04 1.21 0.95 2waqA1 ILE 532 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 2waqA1 ILE 532 HD13 -0.10 -0.01 -0.23 -0.04 0.88 0.50 2waqA1 ASP 533 H -0.03 0.18 0.17 -0.55 8.40 8.17 2waqA1 ASP 533 HA -0.04 0.18 0.72 -0.75 4.63 4.73 2waqA1 ASP 533 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.66 2waqA1 ASP 533 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.66 2waqA1 LEU 534 H -0.03 0.16 0.04 -0.55 8.37 7.99 2waqA1 LEU 534 HA 0.02 0.21 0.78 -0.75 4.35 4.60 2waqA1 LEU 534 HB2 -0.16 -0.05 0.08 -0.04 1.64 1.47 2waqA1 LEU 534 HB3 0.20 0.04 -0.15 -0.04 1.64 1.68 2waqA1 LEU 534 HG -0.49 -0.07 -0.12 -0.04 1.64 0.92 2waqA1 LEU 534 HD13 -0.04 0.04 -0.18 -0.04 0.93 0.71 2waqA1 LEU 534 HD23 -0.20 -0.02 -0.20 -0.04 0.89 0.43 2waqA1 GLY 535 H 0.04 0.25 0.05 -0.55 8.43 8.22 2waqA1 GLY 535 HA2 0.05 -0.01 0.38 -0.51 4.01 3.92 2waqA1 GLY 535 HA3 0.03 0.04 0.32 -0.51 4.01 3.88 2waqA1 GLU 536 H 0.07 0.14 0.20 -0.55 8.60 8.46 2waqA1 GLU 536 HA -0.01 0.00 0.39 -0.75 4.29 3.92 2waqA1 GLU 536 HB2 0.01 0.18 0.08 -0.04 2.09 2.32 2waqA1 GLU 536 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.99 2waqA1 GLU 536 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 2waqA1 GLU 536 HG3 0.01 -0.09 -0.18 -0.04 2.34 2.04 2waqA1 PRO 537 HA -0.24 -0.01 0.42 -0.51 4.44 4.10 2waqA1 PRO 537 HB2 -0.41 0.21 -0.16 -0.04 2.28 1.87 2waqA1 PRO 537 HB3 -1.60 -0.07 -0.18 -0.04 2.02 0.13 2waqA1 PRO 537 HG2 -0.23 0.10 -0.01 -0.04 2.03 1.85 2waqA1 PRO 537 HG3 -0.42 -0.02 -0.00 -0.04 2.03 1.55 2waqA1 PRO 537 HD2 -0.11 0.07 0.18 -0.04 3.68 3.78 2waqA1 PRO 537 HD3 -0.17 0.11 0.09 -0.04 3.65 3.64 2waqA1 ALA 538 H -0.04 -0.01 0.26 -0.55 8.40 8.06 2waqA1 ALA 538 HA -0.01 0.12 0.40 -0.75 4.34 4.09 2waqA1 ALA 538 HB3 0.01 -0.01 0.17 -0.04 1.41 1.54 2waqA1 ILE 539 H -0.05 0.37 -0.07 -0.55 8.25 7.95 2waqA1 ILE 539 HA -0.01 0.12 0.94 -0.75 4.18 4.48 2waqA1 ILE 539 HB 0.07 -0.01 0.17 -0.04 1.89 2.08 2waqA1 ILE 539 HG12 0.00 0.03 -0.02 -0.04 1.49 1.46 2waqA1 ILE 539 HG13 0.01 -0.08 -0.26 -0.04 1.21 0.84 2waqA1 ILE 539 HG23 0.05 0.02 -0.09 -0.04 0.93 0.87 2waqA1 ILE 539 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.79 2waqA1 LEU 540 H -0.02 0.06 0.12 -0.55 8.37 7.99 2waqA1 LEU 540 HA -0.06 0.16 0.77 -0.75 4.35 4.45 2waqA1 LEU 540 HB2 -0.02 -0.05 0.10 -0.04 1.64 1.63 2waqA1 LEU 540 HB3 -0.03 -0.00 -0.06 -0.04 1.64 1.51 2waqA1 LEU 540 HG -0.03 -0.04 -0.03 -0.04 1.64 1.50 2waqA1 LEU 540 HD13 -0.07 -0.00 -0.10 -0.04 0.93 0.72 2waqA1 LEU 540 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 2waqA1 ALA 541 H -0.00 -0.02 0.07 -0.55 8.40 7.90 2waqA1 ALA 541 HA -0.01 0.08 0.01 -0.75 4.34 3.66 2waqA1 ALA 541 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 2waqA1 PRO 542 HA 0.02 0.05 0.24 -0.51 4.44 4.23 2waqA1 PRO 542 HB2 0.06 0.04 -0.02 -0.04 2.28 2.31 2waqA1 PRO 542 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 2waqA1 PRO 542 HG2 0.08 0.03 0.05 -0.04 2.03 2.15 2waqA1 PRO 542 HG3 0.03 0.04 0.06 -0.04 2.03 2.13 2waqA1 PRO 542 HD2 0.03 0.04 0.09 -0.04 3.68 3.80 2waqA1 PRO 542 HD3 0.02 0.08 0.18 -0.04 3.65 3.89 2waqA1 ARG 543 H 0.08 0.19 -0.15 -0.55 8.46 8.02 2waqA1 ARG 543 HA -0.06 0.15 0.41 -0.75 4.34 4.08 2waqA1 ARG 543 HB2 0.17 -0.06 -0.13 -0.04 1.90 1.84 2waqA1 ARG 543 HB3 -0.37 0.00 -0.06 -0.04 1.80 1.33 2waqA1 ARG 543 HG2 -0.05 -0.00 0.10 -0.04 1.67 1.68 2waqA1 ARG 543 HG3 0.04 0.13 -0.27 -0.04 1.67 1.53 2waqA1 ARG 543 HD2 0.25 -0.03 -0.10 -0.04 3.22 3.30 2waqA1 ARG 543 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.13 2waqA1 GLU 544 H -0.18 0.09 0.08 -0.55 8.60 8.04 2waqA1 GLU 544 HA -0.13 0.36 0.78 -0.75 4.29 4.55 2waqA1 GLU 544 HB2 -0.15 -0.12 0.24 -0.04 2.09 2.02 2waqA1 GLU 544 HB3 -0.20 -0.02 0.09 -0.04 1.99 1.82 2waqA1 GLU 544 HG2 -0.10 0.10 0.11 -0.04 2.34 2.42 2waqA1 GLU 544 HG3 -0.08 0.03 0.05 -0.04 2.34 2.30 2waqA1 TYR 545 H -0.04 0.61 0.25 -0.55 8.29 8.56 2waqA1 TYR 545 HA -0.03 0.27 0.97 -0.75 4.56 5.01 2waqA1 TYR 545 HB2 -0.04 0.01 -0.01 -0.04 3.06 2.98 2waqA1 TYR 545 HB3 -0.00 -0.03 -0.13 -0.04 2.98 2.78 2waqA1 TYR 545 HD2 0.02 0.03 -0.44 -0.04 7.15 6.71 2waqA1 TYR 545 HE2 0.02 -0.02 -0.17 -0.04 6.85 6.64 2waqA1 TYR 546 H 0.27 0.60 0.27 -0.55 8.29 8.89 2waqA1 TYR 546 HA 0.05 -0.03 0.92 -0.75 4.56 4.74 2waqA1 TYR 546 HB2 0.05 -0.02 0.08 -0.04 3.06 3.13 2waqA1 TYR 546 HB3 0.02 0.06 0.02 -0.04 2.98 3.04 2waqA1 TYR 546 HD2 0.02 0.04 -0.11 -0.04 7.15 7.06 2waqA1 TYR 546 HE2 -0.00 0.02 -0.15 -0.04 6.85 6.67 2waqA1 THR 547 H 0.10 0.07 0.26 -0.55 8.28 8.16 2waqA1 THR 547 HA 0.03 0.43 0.90 -0.75 4.39 5.01 2waqA1 THR 547 HB -0.01 0.11 0.20 -0.04 4.32 4.58 2waqA1 THR 547 HG23 0.01 0.04 0.08 -0.04 1.22 1.30 2waqA1 GLY 548 H -0.05 0.54 0.22 -0.55 8.43 8.59 2waqA1 GLY 548 HA2 -0.14 -0.04 0.34 -0.51 4.01 3.66 2waqA1 GLY 548 HA3 -0.19 0.44 0.27 -0.51 4.01 4.02 2waqA1 LYS 549 H -0.05 0.09 -0.36 -0.55 8.42 7.54 2waqA1 LYS 549 HA -0.13 0.11 0.53 -0.75 4.32 4.08 2waqA1 LYS 549 HB2 -0.02 -0.09 0.02 -0.04 1.87 1.73 2waqA1 LYS 549 HB3 -0.04 0.26 0.07 -0.04 1.79 2.04 2waqA1 LYS 549 HG2 -0.07 -0.08 -0.13 -0.04 1.46 1.14 2waqA1 LYS 549 HG3 -0.03 -0.03 -0.08 -0.04 1.46 1.29 2waqA1 LYS 549 HD2 -0.05 -0.10 -0.07 -0.04 1.69 1.43 2waqA1 LYS 549 HD3 -0.05 0.46 0.02 -0.04 1.68 2.07 2waqA1 LYS 549 HE2 0.01 0.13 -0.26 -0.04 2.99 2.82 2waqA1 LYS 549 HE3 0.03 -0.12 -0.50 -0.04 2.99 2.36 2waqA1 GLN 550 H 0.00 0.20 -0.23 -0.55 8.47 7.89 2waqA1 GLN 550 HA 0.02 0.10 0.38 -0.75 4.36 4.11 2waqA1 GLN 550 HB2 0.06 -0.11 0.20 -0.04 2.15 2.26 2waqA1 GLN 550 HB3 0.10 0.07 0.13 -0.04 2.02 2.28 2waqA1 GLN 550 HG2 0.11 0.02 -0.12 -0.04 2.40 2.37 2waqA1 GLN 550 HG3 0.07 0.07 0.05 -0.04 2.39 2.53 2waqA1 GLN 550 HE21 0.07 0.10 0.08 -0.04 6.97 7.17 2waqA1 GLN 550 HE22 0.08 0.09 -0.03 -0.04 7.69 7.80 2waqA1 VAL 551 H -0.00 0.29 -0.16 -0.55 8.24 7.81 2waqA1 VAL 551 HA 0.02 0.08 0.36 -0.75 4.13 3.83 2waqA1 VAL 551 HB -0.03 -0.05 -0.02 -0.04 2.12 1.98 2waqA1 VAL 551 HG13 -0.06 0.07 -0.03 -0.04 0.97 0.91 2waqA1 VAL 551 HG23 0.04 0.02 -0.22 -0.04 0.95 0.74 2waqA1 VAL 552 H -0.05 0.26 -0.35 -0.55 8.24 7.56 2waqA1 VAL 552 HA -0.02 0.05 0.33 -0.75 4.13 3.74 2waqA1 VAL 552 HB -0.22 0.12 0.06 -0.04 2.12 2.03 2waqA1 VAL 552 HG13 -0.46 -0.02 -0.15 -0.04 0.97 0.30 2waqA1 VAL 552 HG23 -0.12 -0.01 -0.03 -0.04 0.95 0.76 2waqA1 SER 553 H 0.00 0.32 -0.40 -0.55 8.46 7.84 2waqA1 SER 553 HA 0.06 0.01 0.48 -0.75 4.49 4.28 2waqA1 SER 553 HB2 0.01 0.04 0.22 -0.04 3.95 4.19 2waqA1 SER 553 HB3 0.03 0.15 0.17 -0.04 3.93 4.23 2waqA1 ALA 554 H 0.07 0.29 -0.42 -0.55 8.40 7.80 2waqA1 ALA 554 HA 0.00 0.13 0.61 -0.75 4.34 4.32 2waqA1 ALA 554 HB3 -0.05 -0.00 0.11 -0.04 1.41 1.43 2waqA1 PHE 555 H 0.18 0.15 -0.69 -0.55 8.34 7.43 2waqA1 PHE 555 HA 0.24 0.07 0.58 -0.75 4.62 4.76 2waqA1 PHE 555 HB2 -0.04 0.29 -0.04 -0.04 3.15 3.32 2waqA1 PHE 555 HB3 -0.01 -0.12 -0.05 -0.04 3.06 2.83 2waqA1 PHE 555 HD2 -0.23 0.05 -0.14 -0.04 7.28 6.91 2waqA1 PHE 555 HE2 -0.36 -0.08 -0.20 -0.04 7.38 6.69 2waqA1 PHE 555 HZ -0.18 -0.01 -0.12 -0.04 7.32 6.96 2waqA1 LEU 556 H 0.15 0.18 0.12 -0.55 8.37 8.28 2waqA1 LEU 556 HA 0.09 0.07 0.56 -0.75 4.35 4.32 2waqA1 LEU 556 HB2 0.09 0.15 0.09 -0.04 1.64 1.93 2waqA1 LEU 556 HB3 -0.04 -0.04 0.06 -0.04 1.64 1.57 2waqA1 LEU 556 HG 0.12 0.11 0.09 -0.04 1.64 1.92 2waqA1 LEU 556 HD13 0.23 -0.02 -0.19 -0.04 0.93 0.91 2waqA1 LEU 556 HD23 0.08 -0.03 -0.14 -0.04 0.89 0.76 2waqA1 PRO 557 HA -0.18 0.08 0.52 -0.51 4.44 4.34 2waqA1 PRO 557 HB2 -0.60 -0.06 0.01 -0.04 2.28 1.58 2waqA1 PRO 557 HB3 -0.63 0.02 0.09 -0.04 2.02 1.46 2waqA1 PRO 557 HG2 -2.03 0.07 0.07 -0.04 2.03 0.10 2waqA1 PRO 557 HG3 -1.20 0.06 0.09 -0.04 2.03 0.93 2waqA1 PRO 557 HD2 -0.44 0.05 0.20 -0.04 3.68 3.45 2waqA1 PRO 557 HD3 -0.21 0.18 0.25 -0.04 3.65 3.84 2waqA1 LYS 558 H -0.04 0.12 0.12 -0.55 8.42 8.06 2waqA1 LYS 558 HA 0.04 0.27 -0.07 -0.75 4.32 3.80 2waqA1 LYS 558 HB2 0.00 -0.09 0.13 -0.04 1.87 1.87 2waqA1 LYS 558 HB3 0.01 0.07 0.22 -0.04 1.79 2.04 2waqA1 LYS 558 HG2 -0.02 -0.05 0.10 -0.04 1.46 1.45 2waqA1 LYS 558 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.41 2waqA1 LYS 558 HD2 0.01 0.01 0.06 -0.04 1.69 1.72 2waqA1 LYS 558 HD3 0.02 0.05 -0.04 -0.04 1.68 1.68 2waqA1 LYS 558 HE2 -0.00 0.07 0.05 -0.04 2.99 3.07 2waqA1 LYS 558 HE3 -0.01 -0.14 0.02 -0.04 2.99 2.82 2waqA1 ASP 559 H 0.11 0.09 -0.68 -0.55 8.40 7.37 2waqA1 ASP 559 HA 0.09 0.14 0.53 -0.75 4.63 4.64 2waqA1 ASP 559 HB2 0.15 0.05 0.19 -0.04 2.71 3.06 2waqA1 ASP 559 HB3 0.12 -0.00 -0.05 -0.04 2.70 2.73 2waqA1 PHE 560 H 0.25 0.47 0.03 -0.55 8.34 8.54 2waqA1 PHE 560 HA 0.20 0.13 0.70 -0.75 4.62 4.89 2waqA1 PHE 560 HB2 0.10 -0.02 0.09 -0.04 3.15 3.28 2waqA1 PHE 560 HB3 0.08 0.01 0.11 -0.04 3.06 3.22 2waqA1 PHE 560 HD2 0.31 -0.02 -0.15 -0.04 7.28 7.38 2waqA1 PHE 560 HE2 0.22 -0.06 -0.15 -0.04 7.38 7.34 2waqA1 PHE 560 HZ 0.13 -0.02 0.00 -0.04 7.32 7.39 2waqA1 ASN 561 H -0.31 0.30 0.23 -0.55 8.53 8.20 2waqA1 ASN 561 HA -0.10 0.19 0.79 -0.75 4.76 4.89 2waqA1 ASN 561 HB2 -0.04 0.39 0.20 -0.04 2.88 3.39 2waqA1 ASN 561 HB3 -0.05 -0.03 0.04 -0.04 2.79 2.72 2waqA1 ASN 561 HD21 0.02 -0.09 -0.06 -0.04 7.03 6.87 2waqA1 ASN 561 HD22 0.08 0.30 -0.06 -0.04 7.74 8.03 2waqA1 PHE 562 H -0.12 0.60 0.32 -0.55 8.34 8.58 2waqA1 PHE 562 HA -0.04 0.11 0.75 -0.75 4.62 4.69 2waqA1 PHE 562 HB2 -0.29 0.04 -0.28 -0.04 3.15 2.58 2waqA1 PHE 562 HB3 0.00 -0.07 -0.08 -0.04 3.06 2.87 2waqA1 PHE 562 HD2 0.02 0.00 -0.18 -0.04 7.28 7.09 2waqA1 PHE 562 HE2 0.21 0.01 -0.18 -0.04 7.38 7.39 2waqA1 PHE 562 HZ 0.12 0.09 -0.07 -0.04 7.32 7.41 2waqA1 HIS 563 H -0.53 0.24 0.17 -0.55 8.41 7.75 2waqA1 HIS 563 HA -0.32 0.42 0.92 -0.75 4.63 4.89 2waqA1 HIS 563 HB2 0.32 -0.04 0.09 -0.04 3.26 3.59 2waqA1 HIS 563 HB3 0.15 -0.01 0.01 -0.04 3.20 3.30 2waqA1 HIS 563 HD2 -0.03 -0.02 -0.20 -0.04 6.97 6.67 2waqA1 HIS 563 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 2waqA1 GLY 564 H -0.79 0.45 0.18 -0.55 8.43 7.72 2waqA1 GLY 564 HA2 -0.11 0.00 0.40 -0.51 4.01 3.80 2waqA1 GLY 564 HA3 -0.23 0.14 0.41 -0.51 4.01 3.83 2waqA1 GLN 565 H 0.09 0.16 0.18 -0.55 8.47 8.36 2waqA1 GLN 565 HA 0.16 0.06 0.82 -0.75 4.36 4.64 2waqA1 GLN 565 HB2 0.11 0.01 0.22 -0.04 2.15 2.44 2waqA1 GLN 565 HB3 0.12 0.19 0.17 -0.04 2.02 2.46 2waqA1 GLN 565 HG2 0.28 -0.17 0.14 -0.04 2.40 2.61 2waqA1 GLN 565 HG3 0.31 -0.03 0.10 -0.04 2.39 2.72 2waqA1 GLN 565 HE21 0.05 0.04 0.04 -0.04 6.97 7.06 2waqA1 GLN 565 HE22 0.09 0.02 0.11 -0.04 7.69 7.87 2waqA1 ALA 566 H 0.11 0.30 0.28 -0.55 8.40 8.54 2waqA1 ALA 566 HA 0.08 0.12 0.58 -0.75 4.34 4.37 2waqA1 ALA 566 HB3 0.11 0.01 0.14 -0.04 1.41 1.62 2waqA1 ASN 567 H 0.04 0.26 0.20 -0.55 8.53 8.48 2waqA1 ASN 567 HA 0.02 0.08 0.39 -0.75 4.76 4.49 2waqA1 ASN 567 HB2 0.01 0.19 0.12 -0.04 2.88 3.16 2waqA1 ASN 567 HB3 -0.01 0.06 0.08 -0.04 2.79 2.88 2waqA1 ASN 567 HD21 -0.02 -0.05 0.00 -0.04 7.03 6.93 2waqA1 ASN 567 HD22 0.00 0.07 -0.02 -0.04 7.74 7.75 2waqA1 VAL 568 H 0.06 -0.08 -0.34 -0.55 8.24 7.33 2waqA1 VAL 568 HA -0.02 0.14 0.40 -0.75 4.13 3.90 2waqA1 VAL 568 HB 0.11 -0.03 -0.05 -0.04 2.12 2.11 2waqA1 VAL 568 HG13 0.06 0.00 -0.02 -0.04 0.97 0.96 2waqA1 VAL 568 HG23 0.14 -0.01 -0.02 -0.04 0.95 1.02 2waqA1 SER 569 H 0.06 0.35 -0.38 -0.55 8.46 7.95 2waqA1 SER 569 HA 0.03 0.34 0.39 -0.75 4.49 4.49 2waqA1 SER 569 HB2 0.11 0.16 0.22 -0.04 3.95 4.40 2waqA1 SER 569 HB3 0.08 0.14 0.23 -0.04 3.93 4.34 2waqA1 SER 570 H -0.01 0.59 0.13 -0.55 8.46 8.62 2waqA1 SER 570 HA -0.00 0.02 0.47 -0.75 4.49 4.23 2waqA1 SER 570 HB2 -0.00 -0.11 0.06 -0.04 3.95 3.85 2waqA1 SER 570 HB3 -0.00 0.14 -0.15 -0.04 3.93 3.87 2waqA1 GLY 571 H -0.00 0.12 0.10 -0.55 8.43 8.10 2waqA1 GLY 571 HA2 0.00 0.02 0.33 -0.51 4.01 3.86 2waqA1 GLY 571 HA3 0.00 0.12 0.42 -0.51 4.01 4.04 2waqA1 PRO 572 HA -0.02 0.08 0.52 -0.51 4.44 4.51 2waqA1 PRO 572 HB2 0.02 0.07 0.00 -0.04 2.28 2.32 2waqA1 PRO 572 HB3 0.03 0.00 0.13 -0.04 2.02 2.13 2waqA1 PRO 572 HG2 0.03 0.09 0.10 -0.04 2.03 2.20 2waqA1 PRO 572 HG3 0.02 -0.00 0.09 -0.04 2.03 2.09 2waqA1 PRO 572 HD2 0.01 0.21 0.27 -0.04 3.68 4.12 2waqA1 PRO 572 HD3 0.02 0.04 0.25 -0.04 3.65 3.91 2waqA1 ARG 573 H -0.10 0.40 -0.14 -0.55 8.46 8.06 2waqA1 ARG 573 HA -1.10 0.14 0.69 -0.75 4.34 3.32 2waqA1 ARG 573 HB2 -0.07 0.20 0.12 -0.04 1.90 2.11 2waqA1 ARG 573 HB3 -0.09 -0.09 0.08 -0.04 1.80 1.66 2waqA1 ARG 573 HG2 0.04 -0.03 -0.11 -0.04 1.67 1.53 2waqA1 ARG 573 HG3 -0.03 -0.05 0.03 -0.04 1.67 1.58 2waqA1 ARG 573 HD2 -0.01 0.06 0.02 -0.04 3.22 3.25 2waqA1 ARG 573 HD3 0.05 -0.05 -0.02 -0.04 3.22 3.16 2waqA1 LEU 574 H -0.12 0.23 -0.71 -0.55 8.37 7.22 2waqA1 LEU 574 HA -0.01 -0.05 0.30 -0.75 4.35 3.84 2waqA1 LEU 574 HB2 -0.02 0.09 -0.24 -0.04 1.64 1.42 2waqA1 LEU 574 HB3 -0.01 0.05 -0.17 -0.04 1.64 1.46 2waqA1 LEU 574 HG 0.02 0.09 -0.22 -0.04 1.64 1.48 2waqA1 LEU 574 HD13 0.00 -0.05 -0.03 -0.04 0.93 0.81 2waqA1 LEU 574 HD23 0.01 -0.03 -0.20 -0.04 0.89 0.63 2waqA1 CYS 575 H 0.05 0.05 0.01 -0.55 8.50 8.06 2waqA1 CYS 575 HA 0.05 0.27 0.96 -0.75 4.58 5.11 2waqA1 CYS 575 HB2 0.16 -0.00 -0.08 -0.04 2.97 3.01 2waqA1 CYS 575 HB3 0.10 0.07 -0.07 -0.04 2.97 3.03 2waqA1 LYS 576 H 0.09 0.12 0.09 -0.55 8.42 8.17 2waqA1 LYS 576 HA -0.00 -0.01 0.35 -0.75 4.32 3.90 2waqA1 LYS 576 HB2 -0.03 0.22 -0.09 -0.04 1.87 1.93 2waqA1 LYS 576 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.77 2waqA1 LYS 576 HG2 0.02 -0.00 0.06 -0.04 1.46 1.50 2waqA1 LYS 576 HG3 0.03 -0.06 -0.03 -0.04 1.46 1.37 2waqA1 LYS 576 HD2 0.00 0.04 -0.11 -0.04 1.69 1.58 2waqA1 LYS 576 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2waqA1 LYS 576 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2waqA1 LYS 576 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2waqA1 ASN 577 H -0.20 0.21 -0.84 -0.55 8.53 7.16 2waqA1 ASN 577 HA -0.41 0.18 0.91 -0.75 4.76 4.69 2waqA1 ASN 577 HB2 -0.11 0.04 -0.09 -0.04 2.88 2.68 2waqA1 ASN 577 HB3 -0.09 0.20 0.01 -0.04 2.79 2.87 2waqA1 ASN 577 HD21 -0.06 -0.01 0.04 -0.04 7.03 6.96 2waqA1 ASN 577 HD22 -0.10 0.09 0.02 -0.04 7.74 7.70 2waqA1 GLU 578 H -0.16 0.14 0.09 -0.55 8.60 8.13 2waqA1 GLU 578 HA 0.14 0.12 0.38 -0.75 4.29 4.17 2waqA1 GLU 578 HB2 0.02 -0.03 0.04 -0.04 2.09 2.09 2waqA1 GLU 578 HB3 0.11 0.03 0.03 -0.04 1.99 2.12 2waqA1 GLU 578 HG2 0.40 0.03 -0.06 -0.04 2.34 2.67 2waqA1 GLU 578 HG3 0.05 -0.04 0.00 -0.04 2.34 2.31 2waqA1 ASP 579 H -0.03 0.02 -0.21 -0.55 8.40 7.62 2waqA1 ASP 579 HA 0.03 0.13 0.77 -0.75 4.63 4.80 2waqA1 ASP 579 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 2waqA1 ASP 579 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.72 2waqA1 CYS 580 H 0.05 0.24 0.03 -0.55 8.50 8.27 2waqA1 CYS 580 HA 0.07 0.14 0.61 -0.75 4.58 4.65 2waqA1 CYS 580 HB2 0.09 0.10 -0.42 -0.04 2.97 2.70 2waqA1 CYS 580 HB3 0.14 0.11 0.06 -0.04 2.97 3.23 2waqA1 PRO 581 HA -0.05 0.07 0.50 -0.51 4.44 4.46 2waqA1 PRO 581 HB2 -0.39 0.06 -0.02 -0.04 2.28 1.88 2waqA1 PRO 581 HB3 -0.12 -0.00 0.11 -0.04 2.02 1.97 2waqA1 PRO 581 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 2waqA1 PRO 581 HG3 -0.01 0.00 0.04 -0.04 2.03 2.02 2waqA1 PRO 581 HD2 0.19 0.18 0.19 -0.04 3.68 4.20 2waqA1 PRO 581 HD3 0.06 0.14 0.13 -0.04 3.65 3.94 2waqA1 HIS 582 H 0.18 0.12 -0.34 -0.55 8.41 7.83 2waqA1 HIS 582 HA 0.10 0.14 0.82 -0.75 4.63 4.94 2waqA1 HIS 582 HB2 0.10 0.02 -0.11 -0.04 3.26 3.23 2waqA1 HIS 582 HB3 0.13 0.03 -0.04 -0.04 3.20 3.27 2waqA1 HIS 582 HD2 0.06 -0.02 -0.00 -0.04 6.97 6.96 2waqA1 HIS 582 HE1 0.08 -0.04 -0.07 -0.04 7.75 7.67 2waqA1 ASP 583 H 0.17 0.17 0.05 -0.55 8.40 8.24 2waqA1 ASP 583 HA 0.12 0.10 0.52 -0.75 4.63 4.61 2waqA1 ASP 583 HB2 0.07 -0.03 0.17 -0.04 2.71 2.88 2waqA1 ASP 583 HB3 0.08 0.04 0.22 -0.04 2.70 3.00 2waqA1 SER 584 H 0.18 0.36 0.18 -0.55 8.46 8.63 2waqA1 SER 584 HA 0.15 0.12 0.85 -0.75 4.49 4.86 2waqA1 SER 584 HB2 0.17 -0.05 -0.47 -0.04 3.95 3.56 2waqA1 SER 584 HB3 0.14 0.01 -0.18 -0.04 3.93 3.86 2waqA1 TYR 585 H 0.23 0.14 0.11 -0.55 8.29 8.22 2waqA1 TYR 585 HA 0.10 0.13 0.91 -0.75 4.56 4.94 2waqA1 TYR 585 HB2 0.08 -0.09 -0.09 -0.04 3.06 2.92 2waqA1 TYR 585 HB3 0.09 0.08 0.02 -0.04 2.98 3.12 2waqA1 TYR 585 HD2 0.09 -0.05 -0.28 -0.04 7.15 6.87 2waqA1 TYR 585 HE2 0.13 -0.01 -0.18 -0.04 6.85 6.74 2waqA1 VAL 586 H -0.19 0.72 0.21 -0.55 8.24 8.43 2waqA1 VAL 586 HA 0.07 0.15 0.27 -0.75 4.13 3.87 2waqA1 VAL 586 HB 0.19 -0.02 -0.01 -0.04 2.12 2.23 2waqA1 VAL 586 HG13 0.25 0.00 -0.26 -0.04 0.97 0.93 2waqA1 VAL 586 HG23 0.11 -0.04 -0.10 -0.04 0.95 0.88 2waqA1 VAL 587 H 0.06 0.74 0.21 -0.55 8.24 8.70 2waqA1 VAL 587 HA -0.21 0.36 1.08 -0.75 4.13 4.60 2waqA1 VAL 587 HB 0.07 -0.10 0.17 -0.04 2.12 2.22 2waqA1 VAL 587 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 2waqA1 VAL 587 HG23 0.24 0.01 -0.21 -0.04 0.95 0.95 2waqA1 ILE 588 H -0.10 0.65 0.30 -0.55 8.25 8.55 2waqA1 ILE 588 HA 0.05 0.36 1.09 -0.75 4.18 4.93 2waqA1 ILE 588 HB 0.22 -0.09 0.04 -0.04 1.89 2.01 2waqA1 ILE 588 HG12 0.30 -0.00 -0.25 -0.04 1.49 1.50 2waqA1 ILE 588 HG13 0.18 0.07 -0.11 -0.04 1.21 1.30 2waqA1 ILE 588 HG23 0.27 0.03 -0.30 -0.04 0.93 0.89 2waqA1 ILE 588 HD13 0.38 -0.02 -0.28 -0.04 0.88 0.91 2waqA1 LYS 589 H -0.01 0.55 0.31 -0.55 8.42 8.72 2waqA1 LYS 589 HA -0.10 0.11 0.89 -0.75 4.32 4.47 2waqA1 LYS 589 HB2 -0.09 -0.02 0.10 -0.04 1.87 1.82 2waqA1 LYS 589 HB3 -0.20 0.09 0.10 -0.04 1.79 1.73 2waqA1 LYS 589 HG2 -0.08 0.10 -0.05 -0.04 1.46 1.39 2waqA1 LYS 589 HG3 -0.06 -0.08 -0.27 -0.04 1.46 1.01 2waqA1 LYS 589 HD2 -0.06 -0.03 -0.07 -0.04 1.69 1.48 2waqA1 LYS 589 HD3 -0.13 0.12 -0.09 -0.04 1.68 1.55 2waqA1 LYS 589 HE2 0.24 0.05 -0.06 -0.04 2.99 3.18 2waqA1 LYS 589 HE3 0.11 -0.05 -0.10 -0.04 2.99 2.91 2waqA1 ASN 590 H -0.13 0.16 0.01 -0.55 8.53 8.03 2waqA1 ASN 590 HA -0.03 0.02 0.06 -0.75 4.76 4.06 2waqA1 ASN 590 HB2 -0.11 0.04 -0.01 -0.04 2.88 2.76 2waqA1 ASN 590 HB3 -0.06 0.11 0.23 -0.04 2.79 3.04 2waqA1 ASN 590 HD21 -0.53 -0.02 -0.02 -0.04 7.03 6.42 2waqA1 ASN 590 HD22 -0.21 -0.01 -0.01 -0.04 7.74 7.47 2waqA1 GLY 591 H 0.11 0.52 -0.29 -0.55 8.43 8.22 2waqA1 GLY 591 HA2 0.20 -0.04 0.17 -0.51 4.01 3.83 2waqA1 GLY 591 HA3 0.08 0.09 0.26 -0.51 4.01 3.94 2waqA1 ILE 592 H 0.04 0.45 -0.29 -0.55 8.25 7.90 2waqA1 ILE 592 HA 0.04 0.16 0.93 -0.75 4.18 4.56 2waqA1 ILE 592 HB -0.01 0.05 0.13 -0.04 1.89 2.02 2waqA1 ILE 592 HG12 -0.00 0.16 -0.25 -0.04 1.49 1.35 2waqA1 ILE 592 HG13 -0.01 -0.06 -0.03 -0.04 1.21 1.06 2waqA1 ILE 592 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.73 2waqA1 ILE 592 HD13 0.01 0.02 -0.07 -0.04 0.88 0.80 2waqA1 LEU 593 H 0.03 0.20 0.07 -0.55 8.37 8.12 2waqA1 LEU 593 HA 0.08 0.16 0.74 -0.75 4.35 4.57 2waqA1 LEU 593 HB2 0.00 -0.01 0.06 -0.04 1.64 1.65 2waqA1 LEU 593 HB3 -0.02 -0.02 0.20 -0.04 1.64 1.75 2waqA1 LEU 593 HG 0.14 -0.05 -0.13 -0.04 1.64 1.55 2waqA1 LEU 593 HD13 -0.40 -0.03 -0.07 -0.04 0.93 0.38 2waqA1 LEU 593 HD23 0.11 0.02 -0.21 -0.04 0.89 0.77 2waqA1 LEU 594 H 0.03 0.37 0.26 -0.55 8.37 8.48 2waqA1 LEU 594 HA 0.02 0.02 0.41 -0.75 4.35 4.04 2waqA1 LEU 594 HB2 0.02 0.05 0.12 -0.04 1.64 1.80 2waqA1 LEU 594 HB3 0.03 -0.03 0.01 -0.04 1.64 1.60 2waqA1 LEU 594 HG -0.00 -0.02 -0.01 -0.04 1.64 1.57 2waqA1 LEU 594 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 2waqA1 LEU 594 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.79 2waqA1 GLU 595 H 0.06 0.46 0.24 -0.55 8.60 8.82 2waqA1 GLU 595 HA 0.06 0.15 0.85 -0.75 4.29 4.60 2waqA1 GLU 595 HB2 0.10 -0.08 0.09 -0.04 2.09 2.16 2waqA1 GLU 595 HB3 0.13 0.16 0.10 -0.04 1.99 2.35 2waqA1 GLU 595 HG2 0.07 0.02 0.12 -0.04 2.34 2.51 2waqA1 GLU 595 HG3 0.07 -0.04 -0.19 -0.04 2.34 2.14 2waqA1 GLY 596 H 0.09 0.04 0.05 -0.55 8.43 8.06 2waqA1 GLY 596 HA2 0.12 -0.12 -0.07 -0.51 4.01 3.43 2waqA1 GLY 596 HA3 0.12 0.02 0.10 -0.51 4.01 3.74 2waqA1 VAL 597 H 0.14 0.09 -0.02 -0.55 8.24 7.90 2waqA1 VAL 597 HA 0.08 0.25 0.73 -0.75 4.13 4.43 2waqA1 VAL 597 HB 0.02 0.02 -0.11 -0.04 2.12 2.01 2waqA1 VAL 597 HG13 0.23 -0.02 -0.07 -0.04 0.97 1.06 2waqA1 VAL 597 HG23 -0.22 0.01 -0.08 -0.04 0.95 0.62 2waqA1 PHE 598 H 0.20 0.24 0.11 -0.55 8.34 8.34 2waqA1 PHE 598 HA 0.00 0.04 0.65 -0.75 4.62 4.56 2waqA1 PHE 598 HB2 -0.15 0.18 0.08 -0.04 3.15 3.22 2waqA1 PHE 598 HB3 -0.18 -0.08 -0.15 -0.04 3.06 2.61 2waqA1 PHE 598 HD2 0.02 -0.05 -0.30 -0.04 7.28 6.91 2waqA1 PHE 598 HE2 0.04 0.02 -0.17 -0.04 7.38 7.24 2waqA1 PHE 598 HZ 0.04 0.02 -0.15 -0.04 7.32 7.20 2waqA1 ASP 599 H -0.04 0.10 0.12 -0.55 8.40 8.03 2waqA1 ASP 599 HA 0.03 0.16 0.41 -0.75 4.63 4.47 2waqA1 ASP 599 HB2 0.02 -0.20 0.12 -0.04 2.71 2.60 2waqA1 ASP 599 HB3 0.12 0.24 -0.12 -0.04 2.70 2.90 2waqA1 LYS 600 H -0.01 0.14 -0.04 -0.55 8.42 7.96 2waqA1 LYS 600 HA -0.01 0.39 0.73 -0.75 4.32 4.67 2waqA1 LYS 600 HB2 -0.01 -0.10 0.11 -0.04 1.87 1.82 2waqA1 LYS 600 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.77 2waqA1 LYS 600 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.43 2waqA1 LYS 600 HG3 -0.01 0.12 0.12 -0.04 1.46 1.65 2waqA1 LYS 600 HD2 -0.02 -0.11 0.04 -0.04 1.69 1.56 2waqA1 LYS 600 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2waqA1 LYS 600 HE2 -0.02 0.12 0.00 -0.04 2.99 3.05 2waqA1 LYS 600 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 2waqA1 LYS 601 H -0.02 0.42 0.17 -0.55 8.42 8.44 2waqA1 LYS 601 HA 0.01 0.10 0.34 -0.75 4.32 4.01 2waqA1 LYS 601 HB2 0.02 0.29 0.73 -0.04 1.87 2.87 2waqA1 LYS 601 HB3 0.06 0.04 0.08 -0.04 1.79 1.93 2waqA1 LYS 601 HG2 0.02 -0.07 -0.13 -0.04 1.46 1.24 2waqA1 LYS 601 HG3 0.03 -0.01 -0.09 -0.04 1.46 1.35 2waqA1 LYS 601 HD2 0.09 0.11 0.03 -0.04 1.69 1.88 2waqA1 LYS 601 HD3 0.06 0.01 0.02 -0.04 1.68 1.73 2waqA1 LYS 601 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 2waqA1 LYS 601 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 2waqA1 ALA 602 H -0.08 0.22 -0.56 -0.55 8.40 7.44 2waqA1 ALA 602 HA -0.30 0.01 0.88 -0.75 4.34 4.18 2waqA1 ALA 602 HB3 -0.57 0.01 0.09 -0.04 1.41 0.90 2waqA1 ILE 603 H -0.07 0.77 0.33 -0.55 8.25 8.74 2waqA1 ILE 603 HA 0.01 0.19 0.66 -0.75 4.18 4.28 2waqA1 ILE 603 HB 0.12 -0.03 0.02 -0.04 1.89 1.96 2waqA1 ILE 603 HG12 0.17 0.10 -0.21 -0.04 1.49 1.51 2waqA1 ILE 603 HG13 -0.04 -0.09 -0.30 -0.04 1.21 0.74 2waqA1 ILE 603 HG23 0.30 -0.10 0.12 -0.04 0.93 1.22 2waqA1 ILE 603 HD13 0.26 -0.00 -0.18 -0.04 0.88 0.91 2waqA1 GLY 604 H 0.00 -0.30 0.14 -0.55 8.43 7.73 2waqA1 GLY 604 HA2 -0.02 0.21 0.42 -0.51 4.01 4.11 2waqA1 GLY 604 HA3 -0.01 0.17 0.79 -0.51 4.01 4.44 2waqA1 ASN 605 H -0.04 0.07 -0.06 -0.55 8.53 7.96 2waqA1 ASN 605 HA -0.05 0.22 0.26 -0.75 4.76 4.44 2waqA1 ASN 605 HB2 -0.03 0.02 0.03 -0.04 2.88 2.85 2waqA1 ASN 605 HB3 -0.05 0.20 0.00 -0.04 2.79 2.90 2waqA1 ASN 605 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.90 2waqA1 ASN 605 HD22 -0.02 0.05 -0.11 -0.04 7.74 7.62 2waqA1 GLN 606 H 0.01 0.24 0.10 -0.55 8.47 8.28 2waqA1 GLN 606 HA 0.11 -0.01 0.19 -0.75 4.36 3.90 2waqA1 GLN 606 HB2 0.00 -0.05 -0.09 -0.04 2.15 1.98 2waqA1 GLN 606 HB3 -0.04 0.05 0.12 -0.04 2.02 2.12 2waqA1 GLN 606 HG2 -0.06 -0.01 -0.02 -0.04 2.40 2.27 2waqA1 GLN 606 HG3 -0.10 -0.02 -0.01 -0.04 2.39 2.23 2waqA1 GLN 606 HE21 -0.32 -0.01 -0.07 -0.04 6.97 6.53 2waqA1 GLN 606 HE22 -0.93 -0.00 -0.09 -0.04 7.69 6.63 2waqA1 GLN 607 H -0.03 0.16 -0.40 -0.55 8.47 7.66 2waqA1 GLN 607 HA -0.02 0.19 0.57 -0.75 4.36 4.35 2waqA1 GLN 607 HB2 -0.03 0.25 -0.04 -0.04 2.15 2.29 2waqA1 GLN 607 HB3 -0.02 -0.13 -0.00 -0.04 2.02 1.83 2waqA1 GLN 607 HG2 -0.02 0.26 -0.32 -0.04 2.40 2.28 2waqA1 GLN 607 HG3 -0.02 -0.23 0.06 -0.04 2.39 2.16 2waqA1 GLN 607 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 2waqA1 GLN 607 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2waqA1 PRO 608 HA -0.09 0.02 0.69 -0.51 4.44 4.54 2waqA1 PRO 608 HB2 0.33 -0.01 -0.06 -0.04 2.28 2.50 2waqA1 PRO 608 HB3 0.00 0.36 0.13 -0.04 2.02 2.48 2waqA1 PRO 608 HG2 0.03 0.04 -0.07 -0.04 2.03 1.99 2waqA1 PRO 608 HG3 0.08 -0.01 -0.12 -0.04 2.03 1.93 2waqA1 PRO 608 HD2 0.01 0.11 0.03 -0.04 3.68 3.79 2waqA1 PRO 608 HD3 -0.03 0.16 -0.49 -0.04 3.65 3.25 2waqA1 GLU 609 H 0.39 0.16 0.20 -0.55 8.60 8.81 2waqA1 GLU 609 HA -0.63 -0.01 0.33 -0.75 4.29 3.23 2waqA1 GLU 609 HB2 0.14 0.21 -0.03 -0.04 2.09 2.36 2waqA1 GLU 609 HB3 0.28 -0.01 0.23 -0.04 1.99 2.45 2waqA1 GLU 609 HG2 0.40 -0.05 0.04 -0.04 2.34 2.69 2waqA1 GLU 609 HG3 0.07 -0.00 -0.00 -0.04 2.34 2.37 2waqA1 SER 610 H -0.10 0.04 -0.16 -0.55 8.46 7.70 2waqA1 SER 610 HA 0.03 0.35 0.76 -0.75 4.49 4.87 2waqA1 SER 610 HB2 -0.07 0.05 -0.20 -0.04 3.95 3.69 2waqA1 SER 610 HB3 -0.03 0.17 -0.14 -0.04 3.93 3.89 2waqA1 ILE 611 H -0.27 0.36 0.24 -0.55 8.25 8.04 2waqA1 ILE 611 HA -0.11 0.07 0.41 -0.75 4.18 3.80 2waqA1 ILE 611 HB -0.35 0.08 0.17 -0.04 1.89 1.75 2waqA1 ILE 611 HG12 -1.37 0.01 -0.04 -0.04 1.49 0.05 2waqA1 ILE 611 HG13 -0.64 0.09 0.14 -0.04 1.21 0.75 2waqA1 ILE 611 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.79 2waqA1 ILE 611 HD13 -0.40 -0.01 -0.09 -0.04 0.88 0.33 2waqA1 LEU 612 H -0.07 0.40 -0.07 -0.55 8.37 8.08 2waqA1 LEU 612 HA 0.06 0.05 0.34 -0.75 4.35 4.05 2waqA1 LEU 612 HB2 0.04 0.09 0.16 -0.04 1.64 1.89 2waqA1 LEU 612 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 2waqA1 LEU 612 HG 0.07 0.02 -0.04 -0.04 1.64 1.65 2waqA1 LEU 612 HD13 0.25 -0.01 -0.04 -0.04 0.93 1.08 2waqA1 LEU 612 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2waqA1 HIS 613 H -0.01 0.08 -0.39 -0.55 8.41 7.55 2waqA1 HIS 613 HA -0.12 0.07 0.44 -0.75 4.63 4.27 2waqA1 HIS 613 HB2 -0.29 0.06 0.20 -0.04 3.26 3.19 2waqA1 HIS 613 HB3 -0.70 0.15 0.18 -0.04 3.20 2.79 2waqA1 HIS 613 HD2 -0.16 -0.03 -0.03 -0.04 6.97 6.70 2waqA1 HIS 613 HE1 -0.30 0.21 0.16 -0.04 7.75 7.78 2waqA1 TRP 614 H -0.11 0.48 -0.11 -0.55 7.97 7.69 2waqA1 TRP 614 HA 0.05 0.01 0.35 -0.75 4.62 4.28 2waqA1 TRP 614 HB2 0.39 0.10 0.12 -0.04 3.23 3.79 2waqA1 TRP 614 HB3 0.30 -0.01 -0.00 -0.04 3.23 3.47 2waqA1 TRP 614 HD1 0.12 0.00 -0.18 -0.04 7.22 7.12 2waqA1 TRP 614 HE1 0.26 0.10 -0.11 -0.04 10.20 10.40 2waqA1 TRP 614 HE3 -0.07 0.01 -0.03 -0.04 7.59 7.47 2waqA1 TRP 614 HZ2 0.02 0.01 0.02 -0.04 7.44 7.45 2waqA1 TRP 614 HZ3 -0.10 -0.00 -0.03 -0.04 7.13 6.95 2waqA1 TRP 614 HH2 -0.03 -0.10 0.03 -0.04 7.19 7.04 2waqA1 LEU 615 H 0.34 0.62 -0.06 -0.55 8.37 8.72 2waqA1 LEU 615 HA 0.36 -0.01 0.23 -0.75 4.35 4.18 2waqA1 LEU 615 HB2 0.13 0.04 0.06 -0.04 1.64 1.83 2waqA1 LEU 615 HB3 0.26 -0.04 -0.07 -0.04 1.64 1.75 2waqA1 LEU 615 HG -0.44 0.10 0.01 -0.04 1.64 1.27 2waqA1 LEU 615 HD13 -0.05 -0.03 -0.16 -0.04 0.93 0.65 2waqA1 LEU 615 HD23 -0.60 -0.01 -0.00 -0.04 0.89 0.24 2waqA1 ILE 616 H 0.24 0.38 -0.47 -0.55 8.25 7.84 2waqA1 ILE 616 HA 0.29 0.03 0.72 -0.75 4.18 4.46 2waqA1 ILE 616 HB 0.14 0.13 0.13 -0.04 1.89 2.25 2waqA1 ILE 616 HG12 0.14 -0.09 0.03 -0.04 1.49 1.52 2waqA1 ILE 616 HG13 0.15 0.01 -0.01 -0.04 1.21 1.32 2waqA1 ILE 616 HG23 0.12 -0.03 -0.03 -0.04 0.93 0.95 2waqA1 ILE 616 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 2waqA1 LYS 617 H 0.25 0.44 0.07 -0.55 8.42 8.62 2waqA1 LYS 617 HA 0.16 0.06 0.40 -0.75 4.32 4.19 2waqA1 LYS 617 HB2 0.21 0.07 0.09 -0.04 1.87 2.21 2waqA1 LYS 617 HB3 0.27 -0.07 0.07 -0.04 1.79 2.02 2waqA1 LYS 617 HG2 0.16 -0.03 0.02 -0.04 1.46 1.57 2waqA1 LYS 617 HG3 0.17 0.07 0.01 -0.04 1.46 1.66 2waqA1 LYS 617 HD2 0.01 0.00 -0.13 -0.04 1.69 1.53 2waqA1 LYS 617 HD3 0.32 -0.10 -0.10 -0.04 1.68 1.76 2waqA1 LYS 617 HE2 0.16 0.27 -0.19 -0.04 2.99 3.19 2waqA1 LYS 617 HE3 0.18 -0.22 -0.26 -0.04 2.99 2.65 2waqA1 GLU 618 H 0.22 0.61 -0.11 -0.55 8.60 8.78 2waqA1 GLU 618 HA -0.02 0.21 0.93 -0.75 4.29 4.65 2waqA1 GLU 618 HB2 -0.20 -0.06 0.15 -0.04 2.09 1.94 2waqA1 GLU 618 HB3 0.07 -0.06 -0.06 -0.04 1.99 1.90 2waqA1 GLU 618 HG2 0.26 0.31 -0.12 -0.04 2.34 2.75 2waqA1 GLU 618 HG3 -0.34 -0.04 -0.12 -0.04 2.34 1.80 2waqA1 TYR 619 H 0.16 0.38 -0.31 -0.55 8.29 7.97 2waqA1 TYR 619 HA 0.03 0.08 0.62 -0.75 4.56 4.53 2waqA1 TYR 619 HB2 -0.03 0.28 0.06 -0.04 3.06 3.33 2waqA1 TYR 619 HB3 -0.22 -0.18 0.16 -0.04 2.98 2.69 2waqA1 TYR 619 HD2 -0.02 0.00 -0.01 -0.04 7.15 7.09 2waqA1 TYR 619 HE2 0.22 -0.06 -0.07 -0.04 6.85 6.91 2waqA1 SER 620 H 0.19 0.08 0.15 -0.55 8.46 8.34 2waqA1 SER 620 HA 0.12 0.11 0.34 -0.75 4.49 4.31 2waqA1 SER 620 HB2 0.10 -0.10 0.12 -0.04 3.95 4.03 2waqA1 SER 620 HB3 0.09 0.10 0.16 -0.04 3.93 4.24 2waqA1 ASP 621 H 0.12 0.17 0.22 -0.55 8.40 8.37 2waqA1 ASP 621 HA 0.18 0.23 0.52 -0.75 4.63 4.80 2waqA1 ASP 621 HB2 0.10 0.06 0.19 -0.04 2.71 3.02 2waqA1 ASP 621 HB3 0.13 -0.03 0.06 -0.04 2.70 2.82 2waqA1 GLU 622 H 0.13 0.03 -0.28 -0.55 8.60 7.95 2waqA1 GLU 622 HA 0.07 0.19 0.85 -0.75 4.29 4.64 2waqA1 GLU 622 HB2 0.06 -0.03 0.05 -0.04 2.09 2.13 2waqA1 GLU 622 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 2waqA1 GLU 622 HG2 0.06 0.00 -0.08 -0.04 2.34 2.28 2waqA1 GLU 622 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 2waqA1 TYR 623 H 0.27 0.29 -0.24 -0.55 8.29 8.07 2waqA1 TYR 623 HA 0.16 0.13 0.76 -0.75 4.56 4.85 2waqA1 TYR 623 HB2 0.04 -0.04 0.09 -0.04 3.06 3.10 2waqA1 TYR 623 HB3 0.14 0.22 0.12 -0.04 2.98 3.41 2waqA1 TYR 623 HD2 0.09 0.06 -0.07 -0.04 7.15 7.18 2waqA1 TYR 623 HE2 0.13 0.15 -0.03 -0.04 6.85 7.06 2waqA1 GLY 624 H 0.30 0.43 0.00 -0.55 8.43 8.62 2waqA1 GLY 624 HA2 0.11 0.06 0.36 -0.51 4.01 4.03 2waqA1 GLY 624 HA3 0.19 0.19 0.32 -0.51 4.01 4.19 2waqA1 LYS 625 H 0.13 0.23 -0.31 -0.55 8.42 7.91 2waqA1 LYS 625 HA 0.05 0.05 0.44 -0.75 4.32 4.10 2waqA1 LYS 625 HB2 -0.16 0.10 0.09 -0.04 1.87 1.86 2waqA1 LYS 625 HB3 -0.06 0.06 0.02 -0.04 1.79 1.77 2waqA1 LYS 625 HG2 -0.04 -0.05 -0.01 -0.04 1.46 1.32 2waqA1 LYS 625 HG3 -0.11 -0.07 0.05 -0.04 1.46 1.28 2waqA1 LYS 625 HD2 -0.42 0.02 -0.00 -0.04 1.69 1.25 2waqA1 LYS 625 HD3 -0.14 0.07 -0.03 -0.04 1.68 1.53 2waqA1 LYS 625 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 2waqA1 LYS 625 HE3 -0.06 -0.08 0.01 -0.04 2.99 2.82 2waqA1 TRP 626 H 0.20 0.21 -0.44 -0.55 7.97 7.39 2waqA1 TRP 626 HA -0.05 0.03 0.47 -0.75 4.62 4.32 2waqA1 TRP 626 HB2 -0.04 0.06 0.16 -0.04 3.23 3.37 2waqA1 TRP 626 HB3 -0.11 0.09 0.22 -0.04 3.23 3.39 2waqA1 TRP 626 HD1 -0.01 -0.04 0.06 -0.04 7.22 7.19 2waqA1 TRP 626 HE1 -0.01 0.25 0.13 -0.04 10.20 10.53 2waqA1 TRP 626 HE3 -0.31 0.04 -0.02 -0.04 7.59 7.25 2waqA1 TRP 626 HZ2 -0.12 0.11 -0.01 -0.04 7.44 7.38 2waqA1 TRP 626 HZ3 0.11 0.19 0.03 -0.04 7.13 7.42 2waqA1 TRP 626 HH2 -0.28 0.08 0.01 -0.04 7.19 6.96 2waqA1 LEU 627 H -0.06 0.75 -0.04 -0.55 8.37 8.47 2waqA1 LEU 627 HA -0.63 0.02 0.40 -0.75 4.35 3.39 2waqA1 LEU 627 HB2 -0.63 0.12 0.08 -0.04 1.64 1.16 2waqA1 LEU 627 HB3 -0.20 0.07 0.07 -0.04 1.64 1.53 2waqA1 LEU 627 HG -0.21 -0.14 -0.11 -0.04 1.64 1.14 2waqA1 LEU 627 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 2waqA1 LEU 627 HD23 0.02 0.01 -0.10 -0.04 0.89 0.77 2waqA1 MET 628 H -0.05 0.50 -0.14 -0.55 8.47 8.23 2waqA1 MET 628 HA 0.19 -0.03 0.40 -0.75 4.52 4.33 2waqA1 MET 628 HB2 -0.04 0.08 0.04 -0.04 2.15 2.18 2waqA1 MET 628 HB3 -0.14 -0.07 0.04 -0.04 2.03 1.81 2waqA1 MET 628 HG2 0.01 0.34 0.16 -0.04 2.63 3.10 2waqA1 MET 628 HG3 -0.01 -0.02 -0.00 -0.04 2.56 2.48 2waqA1 MET 628 HE3 -0.11 0.00 -0.10 -0.04 2.10 1.86 2waqA1 ASP 629 H -0.17 0.29 -0.69 -0.55 8.40 7.29 2waqA1 ASP 629 HA -0.07 0.13 0.64 -0.75 4.63 4.58 2waqA1 ASP 629 HB2 -0.14 0.17 0.20 -0.04 2.71 2.90 2waqA1 ASP 629 HB3 -0.09 -0.04 0.06 -0.04 2.70 2.59 2waqA1 ASN 630 H -0.44 0.26 0.01 -0.55 8.53 7.81 2waqA1 ASN 630 HA -0.22 0.24 1.07 -0.75 4.76 5.09 2waqA1 ASN 630 HB2 -1.09 0.12 0.05 -0.04 2.88 1.93 2waqA1 ASN 630 HB3 -0.24 -0.07 0.08 -0.04 2.79 2.52 2waqA1 ASN 630 HD21 -0.17 -0.04 0.02 -0.04 7.03 6.80 2waqA1 ASN 630 HD22 -1.47 0.20 0.07 -0.04 7.74 6.50 2waqA1 LEU 631 H -0.57 0.51 0.21 -0.55 8.37 7.97 2waqA1 LEU 631 HA -1.48 0.17 0.59 -0.75 4.35 2.88 2waqA1 LEU 631 HB2 -0.92 0.06 0.11 -0.04 1.64 0.85 2waqA1 LEU 631 HB3 -0.95 0.08 0.09 -0.04 1.64 0.82 2waqA1 LEU 631 HG -1.64 -0.10 -0.21 -0.04 1.64 -0.35 2waqA1 LEU 631 HD13 -1.03 0.02 -0.02 -0.04 0.93 -0.14 2waqA1 LEU 631 HD23 -0.44 -0.00 -0.11 -0.04 0.89 0.30 2waqA1 PHE 632 H -0.21 0.26 -0.15 -0.55 8.34 7.69 2waqA1 PHE 632 HA -0.32 0.05 0.41 -0.75 4.62 4.00 2waqA1 PHE 632 HB2 -0.15 0.23 -0.01 -0.04 3.15 3.18 2waqA1 PHE 632 HB3 -0.02 -0.10 0.00 -0.04 3.06 2.91 2waqA1 PHE 632 HD2 -0.04 0.03 0.00 -0.04 7.28 7.22 2waqA1 PHE 632 HE2 -0.03 -0.03 -0.11 -0.04 7.38 7.16 2waqA1 PHE 632 HZ -0.03 0.03 -0.06 -0.04 7.32 7.22 2waqA1 ARG 633 H -0.08 0.16 -0.45 -0.55 8.46 7.53 2waqA1 ARG 633 HA 0.08 0.03 0.45 -0.75 4.34 4.14 2waqA1 ARG 633 HB2 -0.03 0.17 0.02 -0.04 1.90 2.03 2waqA1 ARG 633 HB3 -0.06 0.11 -0.15 -0.04 1.80 1.66 2waqA1 ARG 633 HG2 -0.00 0.09 -0.05 -0.04 1.67 1.67 2waqA1 ARG 633 HG3 0.02 -0.13 0.03 -0.04 1.67 1.55 2waqA1 ARG 633 HD2 0.01 -0.12 -0.06 -0.04 3.22 3.01 2waqA1 ARG 633 HD3 0.03 0.09 -0.06 -0.04 3.22 3.24 2waqA1 VAL 634 H -0.30 0.20 -0.69 -0.55 8.24 6.90 2waqA1 VAL 634 HA -0.05 0.12 0.47 -0.75 4.13 3.91 2waqA1 VAL 634 HB -0.62 0.25 0.10 -0.04 2.12 1.81 2waqA1 VAL 634 HG13 -0.17 -0.03 -0.26 -0.04 0.97 0.48 2waqA1 VAL 634 HG23 -0.04 0.04 -0.11 -0.04 0.95 0.79 2waqA1 PHE 635 H -0.34 0.28 -0.17 -0.55 8.34 7.55 2waqA1 PHE 635 HA 0.00 0.07 0.22 -0.75 4.62 4.16 2waqA1 PHE 635 HB2 0.18 0.08 0.11 -0.04 3.15 3.48 2waqA1 PHE 635 HB3 0.10 -0.02 -0.05 -0.04 3.06 3.05 2waqA1 PHE 635 HD2 0.03 -0.06 -0.10 -0.04 7.28 7.11 2waqA1 PHE 635 HE2 -0.38 -0.01 -0.12 -0.04 7.38 6.83 2waqA1 PHE 635 HZ -0.12 0.02 -0.11 -0.04 7.32 7.07 2waqA1 ILE 636 H 0.15 0.38 -0.36 -0.55 8.25 7.88 2waqA1 ILE 636 HA 0.03 0.01 0.32 -0.75 4.18 3.79 2waqA1 ILE 636 HB 0.03 0.14 0.06 -0.04 1.89 2.08 2waqA1 ILE 636 HG12 0.04 0.25 0.04 -0.04 1.49 1.78 2waqA1 ILE 636 HG13 -0.15 -0.01 -0.03 -0.04 1.21 0.98 2waqA1 ILE 636 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 2waqA1 ILE 636 HD13 -0.52 -0.03 -0.18 -0.04 0.88 0.11 2waqA1 ARG 637 H 0.07 0.40 -0.24 -0.55 8.46 8.13 2waqA1 ARG 637 HA 0.04 -0.00 0.36 -0.75 4.34 3.98 2waqA1 ARG 637 HB2 0.04 0.08 0.18 -0.04 1.90 2.16 2waqA1 ARG 637 HB3 0.08 0.10 0.16 -0.04 1.80 2.09 2waqA1 ARG 637 HG2 0.05 0.05 0.08 -0.04 1.67 1.82 2waqA1 ARG 637 HG3 0.07 -0.07 -0.21 -0.04 1.67 1.43 2waqA1 ARG 637 HD2 0.03 -0.08 0.07 -0.04 3.22 3.20 2waqA1 ARG 637 HD3 0.03 0.05 0.07 -0.04 3.22 3.32 2waqA1 PHE 638 H 0.24 0.42 -0.36 -0.55 8.34 8.09 2waqA1 PHE 638 HA 0.04 0.04 0.42 -0.75 4.62 4.36 2waqA1 PHE 638 HB2 0.06 0.02 0.04 -0.04 3.15 3.22 2waqA1 PHE 638 HB3 0.07 0.17 0.04 -0.04 3.06 3.30 2waqA1 PHE 638 HD2 0.04 0.04 -0.08 -0.04 7.28 7.24 2waqA1 PHE 638 HE2 0.04 0.03 -0.19 -0.04 7.38 7.22 2waqA1 PHE 638 HZ 0.03 0.05 0.01 -0.04 7.32 7.37 2waqA1 VAL 639 H 0.11 0.41 -0.18 -0.55 8.24 8.03 2waqA1 VAL 639 HA -0.04 0.03 0.45 -0.75 4.13 3.82 2waqA1 VAL 639 HB 0.01 0.08 0.10 -0.04 2.12 2.27 2waqA1 VAL 639 HG13 0.04 -0.03 -0.00 -0.04 0.97 0.94 2waqA1 VAL 639 HG23 0.05 0.06 0.14 -0.04 0.95 1.16 2waqA1 GLU 640 H -0.00 0.42 -0.20 -0.55 8.60 8.27 2waqA1 GLU 640 HA -0.02 0.01 0.43 -0.75 4.29 3.96 2waqA1 GLU 640 HB2 -0.00 0.14 0.03 -0.04 2.09 2.22 2waqA1 GLU 640 HB3 -0.01 -0.06 0.12 -0.04 1.99 2.00 2waqA1 GLU 640 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.22 2waqA1 GLU 640 HG3 0.00 0.24 0.07 -0.04 2.34 2.61 2waqA1 LEU 641 H -0.13 0.16 -0.67 -0.55 8.37 7.19 2waqA1 LEU 641 HA -0.06 0.11 0.84 -0.75 4.35 4.49 2waqA1 LEU 641 HB2 -0.18 0.06 0.20 -0.04 1.64 1.69 2waqA1 LEU 641 HB3 -0.17 -0.04 -0.00 -0.04 1.64 1.39 2waqA1 LEU 641 HG -0.00 -0.04 0.04 -0.04 1.64 1.59 2waqA1 LEU 641 HD13 0.02 0.02 -0.13 -0.04 0.93 0.80 2waqA1 LEU 641 HD23 0.09 -0.03 0.00 -0.04 0.89 0.92 2waqA1 GLN 642 H -0.51 0.80 0.24 -0.55 8.47 8.46 2waqA1 GLN 642 HA -0.21 -0.01 0.42 -0.75 4.36 3.81 2waqA1 GLN 642 HB2 -1.22 -0.03 0.11 -0.04 2.15 0.97 2waqA1 GLN 642 HB3 -0.32 -0.04 0.08 -0.04 2.02 1.70 2waqA1 GLN 642 HG2 0.09 -0.01 0.02 -0.04 2.40 2.46 2waqA1 GLN 642 HG3 0.07 0.09 -0.08 -0.04 2.39 2.43 2waqA1 GLN 642 HE21 0.05 -0.08 0.10 -0.04 6.97 7.00 2waqA1 GLN 642 HE22 0.08 0.05 0.11 -0.04 7.69 7.89 2waqA1 GLY 643 H -0.05 0.54 -0.08 -0.55 8.43 8.30 2waqA1 GLY 643 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 2waqA1 GLY 643 HA3 0.04 0.06 0.45 -0.51 4.01 4.05 2waqA1 PHE 644 H 0.13 0.22 0.11 -0.55 8.34 8.24 2waqA1 PHE 644 HA 0.22 0.11 0.77 -0.75 4.62 4.98 2waqA1 PHE 644 HB2 0.11 0.05 -0.18 -0.04 3.15 3.09 2waqA1 PHE 644 HB3 0.04 -0.05 0.07 -0.04 3.06 3.08 2waqA1 PHE 644 HD2 0.17 0.01 -0.08 -0.04 7.28 7.34 2waqA1 PHE 644 HE2 0.12 0.01 -0.06 -0.04 7.38 7.41 2waqA1 PHE 644 HZ 0.12 0.14 -0.04 -0.04 7.32 7.50 2waqA1 THR 645 H -1.43 0.12 0.08 -0.55 8.28 6.50 2waqA1 THR 645 HA -0.33 0.23 0.85 -0.75 4.39 4.40 2waqA1 THR 645 HB -0.32 0.08 -0.18 -0.04 4.32 3.86 2waqA1 THR 645 HG23 -0.90 0.00 -0.09 -0.04 1.22 0.20 2waqA1 MET 646 H -0.38 0.28 0.13 -0.55 8.47 7.95 2waqA1 MET 646 HA -0.22 -0.00 0.61 -0.75 4.52 4.15 2waqA1 MET 646 HB2 -0.13 0.17 -0.16 -0.04 2.15 1.99 2waqA1 MET 646 HB3 -0.12 -0.00 -0.02 -0.04 2.03 1.85 2waqA1 MET 646 HG2 -0.04 0.04 -0.08 -0.04 2.63 2.51 2waqA1 MET 646 HG3 -0.05 -0.05 -0.28 -0.04 2.56 2.14 2waqA1 MET 646 HE3 0.03 -0.05 -0.06 -0.04 2.10 1.97 2waqA1 ARG 647 H -0.02 0.22 0.18 -0.55 8.46 8.28 2waqA1 ARG 647 HA -0.04 0.22 0.83 -0.75 4.34 4.60 2waqA1 ARG 647 HB2 0.01 -0.06 0.07 -0.04 1.90 1.87 2waqA1 ARG 647 HB3 -0.05 0.16 -0.04 -0.04 1.80 1.83 2waqA1 ARG 647 HG2 0.03 -0.05 -0.06 -0.04 1.67 1.55 2waqA1 ARG 647 HG3 0.09 -0.13 0.02 -0.04 1.67 1.61 2waqA1 ARG 647 HD2 0.07 0.01 -0.02 -0.04 3.22 3.23 2waqA1 ARG 647 HD3 0.04 0.08 -0.05 -0.04 3.22 3.24 2waqA1 LEU 648 H 0.00 0.25 0.17 -0.55 8.37 8.25 2waqA1 LEU 648 HA 0.02 0.12 0.33 -0.75 4.35 4.07 2waqA1 LEU 648 HB2 0.01 0.06 0.16 -0.04 1.64 1.83 2waqA1 LEU 648 HB3 0.01 0.00 0.11 -0.04 1.64 1.73 2waqA1 LEU 648 HG 0.03 -0.01 0.12 -0.04 1.64 1.74 2waqA1 LEU 648 HD13 0.02 0.03 0.04 -0.04 0.93 0.99 2waqA1 LEU 648 HD23 0.02 0.00 -0.08 -0.04 0.89 0.80 2waqA1 GLU 649 H 0.03 0.05 -0.37 -0.55 8.60 7.76 2waqA1 GLU 649 HA 0.03 0.12 0.51 -0.75 4.29 4.20 2waqA1 GLU 649 HB2 0.04 -0.05 0.04 -0.04 2.09 2.08 2waqA1 GLU 649 HB3 0.04 0.09 0.04 -0.04 1.99 2.11 2waqA1 GLU 649 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 2waqA1 GLU 649 HG3 0.03 0.06 0.05 -0.04 2.34 2.44 2waqA1 ASP 650 H 0.06 0.47 -0.15 -0.55 8.40 8.23 2waqA1 ASP 650 HA 0.06 0.09 0.53 -0.75 4.63 4.56 2waqA1 ASP 650 HB2 0.08 0.12 0.06 -0.04 2.71 2.92 2waqA1 ASP 650 HB3 0.10 -0.08 0.07 -0.04 2.70 2.75 2waqA1 VAL 651 H 0.05 0.21 -0.43 -0.55 8.24 7.52 2waqA1 VAL 651 HA 0.06 0.20 0.74 -0.75 4.13 4.37 2waqA1 VAL 651 HB 0.05 0.07 0.04 -0.04 2.12 2.23 2waqA1 VAL 651 HG13 0.07 0.01 -0.18 -0.04 0.97 0.83 2waqA1 VAL 651 HG23 0.05 -0.02 -0.15 -0.04 0.95 0.79 2waqA1 SER 652 H 0.04 0.24 0.16 -0.55 8.46 8.35 2waqA1 SER 652 HA 0.03 0.05 0.59 -0.75 4.49 4.41 2waqA1 SER 652 HB2 0.03 -0.10 0.08 -0.04 3.95 3.92 2waqA1 SER 652 HB3 0.03 0.06 0.11 -0.04 3.93 4.08 2waqA1 LEU 653 H 0.01 0.19 0.22 -0.55 8.37 8.24 2waqA1 LEU 653 HA 0.02 0.24 0.81 -0.75 4.35 4.66 2waqA1 LEU 653 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 2waqA1 LEU 653 HB3 0.01 0.10 -0.05 -0.04 1.64 1.66 2waqA1 LEU 653 HG -0.02 -0.11 -0.11 -0.04 1.64 1.36 2waqA1 LEU 653 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.66 2waqA1 LEU 653 HD23 0.00 0.08 0.01 -0.04 0.89 0.94 2waqA1 GLY 654 H 0.02 0.01 -0.17 -0.55 8.43 7.74 2waqA1 GLY 654 HA2 0.02 -0.10 0.31 -0.51 4.01 3.73 2waqA1 GLY 654 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 2waqA1 ASP 655 H 0.03 0.02 0.13 -0.55 8.40 8.03 2waqA1 ASP 655 HA 0.04 -0.05 0.40 -0.75 4.63 4.27 2waqA1 ASP 655 HB2 0.02 0.24 -0.12 -0.04 2.71 2.81 2waqA1 ASP 655 HB3 0.02 -0.01 0.11 -0.04 2.70 2.79 2waqA1 ASP 656 H 0.02 0.13 0.13 -0.55 8.40 8.14 2waqA1 ASP 656 HA 0.00 0.03 0.44 -0.75 4.63 4.34 2waqA1 ASP 656 HB2 0.02 -0.01 -0.03 -0.04 2.71 2.65 2waqA1 ASP 656 HB3 0.01 0.23 0.07 -0.04 2.70 2.97 2waqA1 VAL 657 H -0.02 0.76 0.47 -0.55 8.24 8.89 2waqA1 VAL 657 HA -0.20 0.04 0.51 -0.75 4.13 3.73 2waqA1 VAL 657 HB -0.04 0.23 0.10 -0.04 2.12 2.36 2waqA1 VAL 657 HG13 -0.15 -0.01 -0.06 -0.04 0.97 0.71 2waqA1 VAL 657 HG23 0.03 0.04 0.13 -0.04 0.95 1.10 2waqA1 LYS 658 H -0.06 0.26 -0.50 -0.55 8.42 7.57 2waqA1 LYS 658 HA -0.24 0.15 0.41 -0.75 4.32 3.88 2waqA1 LYS 658 HB2 0.01 -0.13 -0.06 -0.04 1.87 1.64 2waqA1 LYS 658 HB3 -0.15 0.03 -0.05 -0.04 1.79 1.58 2waqA1 LYS 658 HG2 -0.12 0.13 -0.01 -0.04 1.46 1.42 2waqA1 LYS 658 HG3 -0.03 0.11 -0.13 -0.04 1.46 1.37 2waqA1 LYS 658 HD2 0.07 -0.23 0.08 -0.04 1.69 1.57 2waqA1 LYS 658 HD3 0.12 0.05 0.02 -0.04 1.68 1.83 2waqA1 LYS 658 HE2 0.00 0.14 0.03 -0.04 2.99 3.12 2waqA1 LYS 658 HE3 0.02 -0.08 0.03 -0.04 2.99 2.91 2waqA1 LYS 659 H -0.03 0.25 -0.56 -0.55 8.42 7.53 2waqA1 LYS 659 HA 0.15 0.00 0.40 -0.75 4.32 4.12 2waqA1 LYS 659 HB2 0.01 0.29 0.10 -0.04 1.87 2.23 2waqA1 LYS 659 HB3 0.04 0.01 0.05 -0.04 1.79 1.85 2waqA1 LYS 659 HG2 0.14 0.01 0.01 -0.04 1.46 1.58 2waqA1 LYS 659 HG3 0.09 -0.14 0.00 -0.04 1.46 1.37 2waqA1 LYS 659 HD2 0.03 0.02 0.07 -0.04 1.69 1.77 2waqA1 LYS 659 HD3 0.03 0.04 0.03 -0.04 1.68 1.74 2waqA1 LYS 659 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 2waqA1 LYS 659 HE3 0.05 -0.08 0.04 -0.04 2.99 2.96 2waqA1 GLU 660 H -0.12 0.37 -0.35 -0.55 8.60 7.96 2waqA1 GLU 660 HA -0.06 0.08 0.60 -0.75 4.29 4.15 2waqA1 GLU 660 HB2 -0.19 0.31 0.18 -0.04 2.09 2.35 2waqA1 GLU 660 HB3 -0.13 -0.01 -0.05 -0.04 1.99 1.76 2waqA1 GLU 660 HG2 -0.13 -0.03 0.05 -0.04 2.34 2.19 2waqA1 GLU 660 HG3 -0.24 0.01 0.06 -0.04 2.34 2.13 2waqA1 ILE 661 H -0.18 0.33 -0.14 -0.55 8.25 7.71 2waqA1 ILE 661 HA -0.06 0.08 0.46 -0.75 4.18 3.91 2waqA1 ILE 661 HB -0.41 0.09 0.12 -0.04 1.89 1.64 2waqA1 ILE 661 HG12 -0.19 0.07 0.14 -0.04 1.49 1.47 2waqA1 ILE 661 HG13 -0.18 0.05 0.05 -0.04 1.21 1.08 2waqA1 ILE 661 HG23 -0.04 0.00 0.00 -0.04 0.93 0.85 2waqA1 ILE 661 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.74 2waqA1 TYR 662 H -0.19 0.47 -0.02 -0.55 8.29 8.01 2waqA1 TYR 662 HA 0.01 0.03 0.48 -0.75 4.56 4.33 2waqA1 TYR 662 HB2 -0.01 0.03 0.08 -0.04 3.06 3.12 2waqA1 TYR 662 HB3 -0.02 -0.02 0.05 -0.04 2.98 2.96 2waqA1 TYR 662 HD2 -0.00 -0.06 -0.11 -0.04 7.15 6.94 2waqA1 TYR 662 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.73 2waqA1 ASN 663 H 0.06 0.40 -0.42 -0.55 8.53 8.02 2waqA1 ASN 663 HA 0.04 0.06 0.69 -0.75 4.76 4.80 2waqA1 ASN 663 HB2 0.03 0.14 0.16 -0.04 2.88 3.17 2waqA1 ASN 663 HB3 0.01 0.10 0.06 -0.04 2.79 2.92 2waqA1 ASN 663 HD21 0.01 -0.03 0.03 -0.04 7.03 6.99 2waqA1 ASN 663 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 2waqA1 GLU 664 H 0.04 0.24 -0.58 -0.55 8.60 7.76 2waqA1 GLU 664 HA 0.02 0.12 0.78 -0.75 4.29 4.46 2waqA1 GLU 664 HB2 0.00 0.23 0.09 -0.04 2.09 2.36 2waqA1 GLU 664 HB3 0.02 0.07 0.11 -0.04 1.99 2.16 2waqA1 GLU 664 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.21 2waqA1 GLU 664 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 2waqA1 ILE 665 H 0.10 0.39 0.08 -0.55 8.25 8.27 2waqA1 ILE 665 HA 0.16 0.14 0.57 -0.75 4.18 4.30 2waqA1 ILE 665 HB 0.24 -0.06 0.05 -0.04 1.89 2.08 2waqA1 ILE 665 HG12 0.19 0.05 0.26 -0.04 1.49 1.96 2waqA1 ILE 665 HG13 0.06 -0.08 0.11 -0.04 1.21 1.26 2waqA1 ILE 665 HG23 0.33 0.09 0.04 -0.04 0.93 1.34 2waqA1 ILE 665 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 2waqA1 ASP 666 H 0.04 0.33 -0.10 -0.55 8.40 8.13 2waqA1 ASP 666 HA 0.00 0.04 0.68 -0.75 4.63 4.60 2waqA1 ASP 666 HB2 -0.00 0.00 0.06 -0.04 2.71 2.73 2waqA1 ASP 666 HB3 -0.02 0.01 0.10 -0.04 2.70 2.75 2waqA1 ARG 667 H 0.03 0.13 -0.59 -0.55 8.46 7.47 2waqA1 ARG 667 HA 0.00 0.07 0.55 -0.75 4.34 4.21 2waqA1 ARG 667 HB2 0.01 0.28 0.21 -0.04 1.90 2.36 2waqA1 ARG 667 HB3 0.01 0.16 0.06 -0.04 1.80 2.00 2waqA1 ARG 667 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 2waqA1 ARG 667 HG3 0.00 -0.02 0.07 -0.04 1.67 1.68 2waqA1 ARG 667 HD2 0.01 0.06 0.06 -0.04 3.22 3.31 2waqA1 ARG 667 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 2waqA1 ALA 668 H 0.03 0.30 -0.36 -0.55 8.40 7.82 2waqA1 ALA 668 HA -0.02 0.10 0.58 -0.75 4.34 4.24 2waqA1 ALA 668 HB3 -0.02 0.06 0.12 -0.04 1.41 1.53 2waqA1 LYS 669 H 0.02 0.32 -0.11 -0.55 8.42 8.09 2waqA1 LYS 669 HA -0.01 0.04 0.46 -0.75 4.32 4.06 2waqA1 LYS 669 HB2 -0.00 0.07 0.23 -0.04 1.87 2.12 2waqA1 LYS 669 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.76 2waqA1 LYS 669 HG2 0.05 -0.09 0.07 -0.04 1.46 1.46 2waqA1 LYS 669 HG3 0.06 0.35 0.12 -0.04 1.46 1.95 2waqA1 LYS 669 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 2waqA1 LYS 669 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 2waqA1 LYS 669 HE2 -0.34 -0.03 -0.04 -0.04 2.99 2.53 2waqA1 LYS 669 HE3 -0.16 -0.01 -0.27 -0.04 2.99 2.51 2waqA1 VAL 670 H -0.00 0.49 -0.26 -0.55 8.24 7.92 2waqA1 VAL 670 HA -0.01 -0.03 0.57 -0.75 4.13 3.91 2waqA1 VAL 670 HB -0.01 -0.03 0.13 -0.04 2.12 2.17 2waqA1 VAL 670 HG13 -0.00 0.03 0.07 -0.04 0.97 1.02 2waqA1 VAL 670 HG23 -0.01 0.05 -0.00 -0.04 0.95 0.95 2waqA1 GLU 671 H -0.02 0.27 -0.65 -0.55 8.60 7.65 2waqA1 GLU 671 HA -0.03 0.10 0.68 -0.75 4.29 4.29 2waqA1 GLU 671 HB2 -0.02 0.11 0.12 -0.04 2.09 2.26 2waqA1 GLU 671 HB3 -0.03 0.12 0.04 -0.04 1.99 2.07 2waqA1 GLU 671 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.30 2waqA1 GLU 671 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.33 2waqA1 VAL 672 H -0.02 0.24 -0.32 -0.55 8.24 7.59 2waqA1 VAL 672 HA -0.02 0.17 0.82 -0.75 4.13 4.34 2waqA1 VAL 672 HB -0.03 0.06 0.21 -0.04 2.12 2.32 2waqA1 VAL 672 HG13 -0.04 -0.02 0.02 -0.04 0.97 0.89 2waqA1 VAL 672 HG23 -0.07 0.09 0.03 -0.04 0.95 0.95 2waqA1 ASP 673 H -0.01 0.71 0.28 -0.55 8.40 8.83 2waqA1 ASP 673 HA 0.01 0.02 0.44 -0.75 4.63 4.34 2waqA1 ASP 673 HB2 -0.00 0.01 0.25 -0.04 2.71 2.92 2waqA1 ASP 673 HB3 0.00 0.03 0.01 -0.04 2.70 2.71 2waqA1 ASN 674 H -0.01 0.35 -0.16 -0.55 8.53 8.17 2waqA1 ASN 674 HA 0.00 0.03 0.42 -0.75 4.76 4.46 2waqA1 ASN 674 HB2 -0.01 -0.00 0.07 -0.04 2.88 2.90 2waqA1 ASN 674 HB3 -0.01 -0.01 0.09 -0.04 2.79 2.82 2waqA1 ASN 674 HD21 -0.03 0.01 0.00 -0.04 7.03 6.97 2waqA1 ASN 674 HD22 -0.02 -0.06 -0.00 -0.04 7.74 7.62 2waqA1 LEU 675 H -0.01 0.15 -0.79 -0.55 8.37 7.18 2waqA1 LEU 675 HA -0.01 0.11 0.61 -0.75 4.35 4.31 2waqA1 LEU 675 HB2 -0.02 0.20 0.10 -0.04 1.64 1.89 2waqA1 LEU 675 HB3 0.01 0.01 0.02 -0.04 1.64 1.63 2waqA1 LEU 675 HG -0.10 -0.02 0.05 -0.04 1.64 1.53 2waqA1 LEU 675 HD13 -0.02 0.03 0.02 -0.04 0.93 0.92 2waqA1 LEU 675 HD23 -0.06 -0.01 0.10 -0.04 0.89 0.89 2waqA1 ILE 676 H 0.02 0.47 -0.08 -0.55 8.25 8.12 2waqA1 ILE 676 HA 0.07 0.07 0.56 -0.75 4.18 4.13 2waqA1 ILE 676 HB 0.03 0.19 0.24 -0.04 1.89 2.31 2waqA1 ILE 676 HG12 0.01 0.26 0.03 -0.04 1.49 1.74 2waqA1 ILE 676 HG13 0.02 -0.13 -0.05 -0.04 1.21 1.01 2waqA1 ILE 676 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.82 2waqA1 ILE 676 HD13 -0.00 0.00 -0.05 -0.04 0.88 0.79 2waqA1 GLN 677 H 0.04 0.37 -0.05 -0.55 8.47 8.28 2waqA1 GLN 677 HA 0.05 0.05 0.37 -0.75 4.36 4.08 2waqA1 GLN 677 HB2 0.02 0.04 0.04 -0.04 2.15 2.20 2waqA1 GLN 677 HB3 0.01 -0.00 0.01 -0.04 2.02 2.01 2waqA1 GLN 677 HG2 0.03 0.00 -0.03 -0.04 2.40 2.36 2waqA1 GLN 677 HG3 0.02 0.05 0.03 -0.04 2.39 2.46 2waqA1 GLN 677 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2waqA1 GLN 677 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2waqA1 LYS 678 H 0.04 0.21 -0.56 -0.55 8.42 7.56 2waqA1 LYS 678 HA 0.02 -0.05 0.52 -0.75 4.32 4.05 2waqA1 LYS 678 HB2 0.03 0.02 0.15 -0.04 1.87 2.04 2waqA1 LYS 678 HB3 0.04 0.19 -0.06 -0.04 1.79 1.92 2waqA1 LYS 678 HG2 -0.00 -0.08 0.07 -0.04 1.46 1.41 2waqA1 LYS 678 HG3 -0.01 0.06 0.09 -0.04 1.46 1.56 2waqA1 LYS 678 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.57 2waqA1 LYS 678 HD3 -0.04 0.08 -0.01 -0.04 1.68 1.66 2waqA1 LYS 678 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.83 2waqA1 LYS 678 HE3 -0.03 -0.05 -0.00 -0.04 2.99 2.87 2waqA1 TYR 679 H 0.19 0.32 -0.23 -0.55 8.29 8.02 2waqA1 TYR 679 HA 0.03 0.06 0.46 -0.75 4.56 4.36 2waqA1 TYR 679 HB2 0.05 0.02 0.17 -0.04 3.06 3.26 2waqA1 TYR 679 HB3 0.03 0.18 0.24 -0.04 2.98 3.38 2waqA1 TYR 679 HD2 0.03 0.07 -0.02 -0.04 7.15 7.19 2waqA1 TYR 679 HE2 0.02 -0.08 -0.12 -0.04 6.85 6.62 2waqA1 LYS 680 H 0.09 0.30 -0.17 -0.55 8.42 8.09 2waqA1 LYS 680 HA -0.22 0.05 0.46 -0.75 4.32 3.86 2waqA1 LYS 680 HB2 0.02 -0.04 0.06 -0.04 1.87 1.88 2waqA1 LYS 680 HB3 -0.02 -0.06 0.13 -0.04 1.79 1.80 2waqA1 LYS 680 HG2 0.05 -0.02 -0.00 -0.04 1.46 1.44 2waqA1 LYS 680 HG3 0.19 0.13 -0.03 -0.04 1.46 1.71 2waqA1 LYS 680 HD2 0.05 -0.05 -0.10 -0.04 1.69 1.55 2waqA1 LYS 680 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2waqA1 LYS 680 HE2 0.08 0.00 -0.02 -0.04 2.99 3.01 2waqA1 LYS 680 HE3 0.12 -0.01 -0.05 -0.04 2.99 3.01 2waqA1 ASN 681 H -0.05 0.31 -1.02 -0.55 8.53 7.21 2waqA1 ASN 681 HA -0.05 0.12 0.74 -0.75 4.76 4.81 2waqA1 ASN 681 HB2 -0.01 0.16 0.06 -0.04 2.88 3.04 2waqA1 ASN 681 HB3 -0.02 -0.29 0.19 -0.04 2.79 2.62 2waqA1 ASN 681 HD21 -0.01 -0.11 -0.05 -0.04 7.03 6.81 2waqA1 ASN 681 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.65 2waqA1 GLY 682 H -0.03 0.10 0.13 -0.55 8.43 8.09 2waqA1 GLY 682 HA2 -0.03 0.11 0.51 -0.51 4.01 4.09 2waqA1 GLY 682 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 2waqA1 GLU 683 H -0.01 0.06 -0.19 -0.55 8.60 7.92 2waqA1 GLU 683 HA 0.00 0.04 0.56 -0.75 4.29 4.13 2waqA1 GLU 683 HB2 -0.00 0.02 0.15 -0.04 2.09 2.22 2waqA1 GLU 683 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.98 2waqA1 GLU 683 HG2 -0.01 -0.13 0.08 -0.04 2.34 2.24 2waqA1 GLU 683 HG3 0.00 0.13 0.11 -0.04 2.34 2.53 2waqA1 LEU 684 H 0.01 0.46 -0.35 -0.55 8.37 7.95 2waqA1 LEU 684 HA 0.07 0.17 0.10 -0.75 4.35 3.93 2waqA1 LEU 684 HB2 0.04 -0.09 0.07 -0.04 1.64 1.62 2waqA1 LEU 684 HB3 0.09 -0.07 -0.04 -0.04 1.64 1.58 2waqA1 LEU 684 HG -0.02 0.11 0.05 -0.04 1.64 1.74 2waqA1 LEU 684 HD13 -0.00 -0.04 0.05 -0.04 0.93 0.90 2waqA1 LEU 684 HD23 -0.10 0.00 0.07 -0.04 0.89 0.82 2waqA1 GLU 685 H 0.04 0.01 -0.20 -0.55 8.60 7.91 2waqA1 GLU 685 HA 0.06 -0.00 0.27 -0.75 4.29 3.86 2waqA1 GLU 685 HB2 0.03 0.18 0.02 -0.04 2.09 2.27 2waqA1 GLU 685 HB3 0.05 -0.05 0.13 -0.04 1.99 2.08 2waqA1 GLU 685 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 2waqA1 GLU 685 HG3 -0.00 0.04 -0.15 -0.04 2.34 2.19 2waqA1 PRO 686 HA 0.10 0.12 0.59 -0.51 4.44 4.74 2waqA1 PRO 686 HB2 0.04 0.01 -0.17 -0.04 2.28 2.12 2waqA1 PRO 686 HB3 0.07 0.01 -0.01 -0.04 2.02 2.06 2waqA1 PRO 686 HG2 0.04 0.03 0.02 -0.04 2.03 2.08 2waqA1 PRO 686 HG3 0.04 0.04 0.01 -0.04 2.03 2.09 2waqA1 PRO 686 HD2 0.05 0.10 0.14 -0.04 3.68 3.93 2waqA1 PRO 686 HD3 0.06 -0.01 0.11 -0.04 3.65 3.77 2waqA1 ILE 687 H -0.00 0.11 0.15 -0.55 8.25 7.96 2waqA1 ILE 687 HA 0.03 0.25 0.76 -0.75 4.18 4.46 2waqA1 ILE 687 HB -0.07 -0.14 0.11 -0.04 1.89 1.75 2waqA1 ILE 687 HG12 0.05 0.08 -0.04 -0.04 1.49 1.55 2waqA1 ILE 687 HG13 -0.10 -0.02 0.12 -0.04 1.21 1.17 2waqA1 ILE 687 HG23 0.00 0.02 -0.07 -0.04 0.93 0.85 2waqA1 ILE 687 HD13 -0.47 -0.00 0.05 -0.04 0.88 0.42 2waqA1 PRO 688 HA 0.00 0.05 0.31 -0.51 4.44 4.30 2waqA1 PRO 688 HB2 0.01 0.04 0.18 -0.04 2.28 2.47 2waqA1 PRO 688 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2waqA1 PRO 688 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 2waqA1 PRO 688 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2waqA1 PRO 688 HD2 0.02 0.07 0.16 -0.04 3.68 3.89 2waqA1 PRO 688 HD3 0.02 0.30 0.17 -0.04 3.65 4.10 2waqA1 GLY 689 H -0.02 0.55 0.02 -0.55 8.43 8.43 2waqA1 GLY 689 HA2 -0.01 0.21 0.81 -0.51 4.01 4.51 2waqA1 GLY 689 HA3 -0.02 -0.02 0.20 -0.51 4.01 3.65 2waqA1 ARG 690 H -0.02 0.06 0.09 -0.55 8.46 8.03 2waqA1 ARG 690 HA -0.01 0.21 0.67 -0.75 4.34 4.46 2waqA1 ARG 690 HB2 -0.02 0.07 -0.21 -0.04 1.90 1.70 2waqA1 ARG 690 HB3 -0.02 -0.17 0.15 -0.04 1.80 1.72 2waqA1 ARG 690 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.62 2waqA1 ARG 690 HG3 -0.01 -0.06 -0.08 -0.04 1.67 1.49 2waqA1 ARG 690 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.18 2waqA1 ARG 690 HD3 -0.01 -0.01 0.11 -0.04 3.22 3.27 2waqA1 THR 691 H -0.02 0.15 0.22 -0.55 8.28 8.08 2waqA1 THR 691 HA 0.01 0.31 1.01 -0.75 4.39 4.96 2waqA1 THR 691 HB -0.01 -0.23 0.08 -0.04 4.32 4.12 2waqA1 THR 691 HG23 0.02 -0.01 0.11 -0.04 1.22 1.30 2waqA1 LEU 692 H 0.04 0.24 0.19 -0.55 8.37 8.30 2waqA1 LEU 692 HA 0.06 0.12 0.52 -0.75 4.35 4.29 2waqA1 LEU 692 HB2 0.09 -0.02 0.14 -0.04 1.64 1.80 2waqA1 LEU 692 HB3 0.12 0.12 0.04 -0.04 1.64 1.88 2waqA1 LEU 692 HG 0.04 0.00 0.02 -0.04 1.64 1.66 2waqA1 LEU 692 HD13 0.03 -0.01 0.08 -0.04 0.93 0.99 2waqA1 LEU 692 HD23 0.03 0.03 0.02 -0.04 0.89 0.92 2waqA1 GLU 693 H 0.07 0.07 -0.01 -0.55 8.60 8.19 2waqA1 GLU 693 HA 0.02 0.20 0.51 -0.75 4.29 4.27 2waqA1 GLU 693 HB2 0.03 -0.03 0.04 -0.04 2.09 2.09 2waqA1 GLU 693 HB3 0.00 0.08 0.04 -0.04 1.99 2.08 2waqA1 GLU 693 HG2 0.29 0.09 0.01 -0.04 2.34 2.70 2waqA1 GLU 693 HG3 0.13 -0.11 0.08 -0.04 2.34 2.39 2waqA1 GLU 694 H -0.02 -0.00 -0.28 -0.55 8.60 7.75 2waqA1 GLU 694 HA -0.08 0.12 0.47 -0.75 4.29 4.06 2waqA1 GLU 694 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.10 2waqA1 GLU 694 HB3 -0.05 -0.01 0.10 -0.04 1.99 2.00 2waqA1 GLU 694 HG2 -0.07 -0.01 -0.02 -0.04 2.34 2.21 2waqA1 GLU 694 HG3 -0.05 0.04 0.05 -0.04 2.34 2.34 2waqA1 SER 695 H -0.07 0.35 -0.20 -0.55 8.46 8.00 2waqA1 SER 695 HA -0.27 0.01 0.50 -0.75 4.49 3.98 2waqA1 SER 695 HB2 -0.26 0.02 0.19 -0.04 3.95 3.86 2waqA1 SER 695 HB3 -0.10 0.03 0.26 -0.04 3.93 4.08 2waqA1 LEU 696 H -0.12 0.24 -0.32 -0.55 8.37 7.62 2waqA1 LEU 696 HA 0.09 0.13 0.55 -0.75 4.35 4.37 2waqA1 LEU 696 HB2 -0.32 0.08 0.16 -0.04 1.64 1.52 2waqA1 LEU 696 HB3 -0.41 0.18 0.16 -0.04 1.64 1.53 2waqA1 LEU 696 HG -0.78 0.01 0.06 -0.04 1.64 0.89 2waqA1 LEU 696 HD13 -0.23 -0.02 -0.16 -0.04 0.93 0.48 2waqA1 LEU 696 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 2waqA1 GLU 697 H -0.14 0.25 -0.18 -0.55 8.60 7.98 2waqA1 GLU 697 HA -0.07 0.05 0.54 -0.75 4.29 4.05 2waqA1 GLU 697 HB2 -0.09 0.10 0.20 -0.04 2.09 2.25 2waqA1 GLU 697 HB3 -0.07 -0.04 0.01 -0.04 1.99 1.85 2waqA1 GLU 697 HG2 -0.11 0.03 0.03 -0.04 2.34 2.24 2waqA1 GLU 697 HG3 -0.07 -0.01 0.02 -0.04 2.34 2.25 2waqA1 ASN 698 H -0.17 0.56 -0.04 -0.55 8.53 8.34 2waqA1 ASN 698 HA -0.10 0.01 0.42 -0.75 4.76 4.34 2waqA1 ASN 698 HB2 -0.18 0.01 0.11 -0.04 2.88 2.78 2waqA1 ASN 698 HB3 -0.42 0.15 0.21 -0.04 2.79 2.69 2waqA1 ASN 698 HD21 -0.09 -0.02 -0.08 -0.04 7.03 6.80 2waqA1 ASN 698 HD22 -0.30 0.07 -0.33 -0.04 7.74 7.14 2waqA1 TYR 699 H -0.25 0.51 -0.18 -0.55 8.29 7.82 2waqA1 TYR 699 HA -0.02 0.02 0.50 -0.75 4.56 4.30 2waqA1 TYR 699 HB2 -0.03 0.14 0.18 -0.04 3.06 3.31 2waqA1 TYR 699 HB3 -0.02 -0.04 0.05 -0.04 2.98 2.92 2waqA1 TYR 699 HD2 -0.01 -0.04 0.07 -0.04 7.15 7.12 2waqA1 TYR 699 HE2 0.01 0.09 0.03 -0.04 6.85 6.93 2waqA1 ILE 700 H 0.05 0.45 -0.08 -0.55 8.25 8.12 2waqA1 ILE 700 HA -0.01 -0.01 0.42 -0.75 4.18 3.83 2waqA1 ILE 700 HB -0.04 0.09 0.17 -0.04 1.89 2.07 2waqA1 ILE 700 HG12 -0.02 -0.09 0.07 -0.04 1.49 1.41 2waqA1 ILE 700 HG13 0.02 0.13 0.14 -0.04 1.21 1.46 2waqA1 ILE 700 HG23 -0.07 -0.01 -0.05 -0.04 0.93 0.76 2waqA1 ILE 700 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.75 2waqA1 LEU 701 H -0.03 0.68 -0.18 -0.55 8.37 8.30 2waqA1 LEU 701 HA -0.02 -0.01 0.49 -0.75 4.35 4.05 2waqA1 LEU 701 HB2 -0.03 0.16 0.14 -0.04 1.64 1.86 2waqA1 LEU 701 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 2waqA1 LEU 701 HG -0.03 -0.03 0.02 -0.04 1.64 1.56 2waqA1 LEU 701 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2waqA1 LEU 701 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.81 2waqA1 ASP 702 H 0.01 0.40 -0.28 -0.55 8.40 7.99 2waqA1 ASP 702 HA 0.01 0.05 0.62 -0.75 4.63 4.55 2waqA1 ASP 702 HB2 0.03 0.10 0.15 -0.04 2.71 2.95 2waqA1 ASP 702 HB3 0.06 0.11 0.18 -0.04 2.70 3.01 2waqA1 THR 703 H 0.00 0.64 0.05 -0.55 8.28 8.42 2waqA1 THR 703 HA -0.02 0.02 0.39 -0.75 4.39 4.03 2waqA1 THR 703 HB -0.06 0.02 0.09 -0.04 4.32 4.33 2waqA1 THR 703 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.06 2waqA1 LEU 704 H -0.09 0.56 -0.12 -0.55 8.37 8.17 2waqA1 LEU 704 HA -0.26 0.05 0.42 -0.75 4.35 3.80 2waqA1 LEU 704 HB2 -0.11 0.15 0.08 -0.04 1.64 1.71 2waqA1 LEU 704 HB3 -0.30 -0.09 -0.02 -0.04 1.64 1.19 2waqA1 LEU 704 HG -0.28 0.07 0.06 -0.04 1.64 1.45 2waqA1 LEU 704 HD13 -0.21 -0.02 -0.03 -0.04 0.93 0.63 2waqA1 LEU 704 HD23 -1.26 -0.03 -0.04 -0.04 0.89 -0.48 2waqA1 ASP 705 H -0.01 0.31 -0.40 -0.55 8.40 7.76 2waqA1 ASP 705 HA 0.06 0.05 0.64 -0.75 4.63 4.61 2waqA1 ASP 705 HB2 0.02 0.14 0.17 -0.04 2.71 2.99 2waqA1 ASP 705 HB3 0.01 0.09 0.18 -0.04 2.70 2.94 2waqA1 LYS 706 H -0.00 0.72 -0.02 -0.55 8.42 8.57 2waqA1 LYS 706 HA 0.01 0.02 0.53 -0.75 4.32 4.12 2waqA1 LYS 706 HB2 -0.00 0.15 0.20 -0.04 1.87 2.18 2waqA1 LYS 706 HB3 0.00 -0.06 0.02 -0.04 1.79 1.72 2waqA1 LYS 706 HG2 0.01 0.02 0.07 -0.04 1.46 1.52 2waqA1 LYS 706 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2waqA1 LYS 706 HD2 0.01 -0.02 0.05 -0.04 1.69 1.68 2waqA1 LYS 706 HD3 0.01 -0.04 0.09 -0.04 1.68 1.70 2waqA1 LYS 706 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2waqA1 LYS 706 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2waqA1 LEU 707 H -0.01 0.36 -0.48 -0.55 8.37 7.69 2waqA1 LEU 707 HA 0.02 0.06 0.84 -0.75 4.35 4.51 2waqA1 LEU 707 HB2 -0.05 0.19 0.13 -0.04 1.64 1.88 2waqA1 LEU 707 HB3 0.00 -0.06 0.19 -0.04 1.64 1.74 2waqA1 LEU 707 HG -0.00 -0.01 -0.21 -0.04 1.64 1.37 2waqA1 LEU 707 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 2waqA1 LEU 707 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 2waqA1 ARG 708 H 0.04 0.31 -0.41 -0.55 8.46 7.85 2waqA1 ARG 708 HA 0.08 0.16 0.83 -0.75 4.34 4.66 2waqA1 ARG 708 HB2 0.03 -0.02 0.03 -0.04 1.90 1.90 2waqA1 ARG 708 HB3 0.17 0.18 0.09 -0.04 1.80 2.20 2waqA1 ARG 708 HG2 0.06 -0.03 0.11 -0.04 1.67 1.77 2waqA1 ARG 708 HG3 0.04 0.26 0.20 -0.04 1.67 2.13 2waqA1 ARG 708 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 2waqA1 ARG 708 HD3 0.01 -0.10 -0.48 -0.04 3.22 2.62 2waqA1 SER 709 H 0.03 0.33 0.07 -0.55 8.46 8.34 2waqA1 SER 709 HA 0.02 0.10 0.61 -0.75 4.49 4.47 2waqA1 SER 709 HB2 0.02 -0.00 0.05 -0.04 3.95 3.98 2waqA1 SER 709 HB3 0.02 0.06 0.12 -0.04 3.93 4.09 2waqA1 THR 710 H 0.02 0.22 -0.15 -0.55 8.28 7.82 2waqA1 THR 710 HA 0.02 0.10 0.51 -0.75 4.39 4.27 2waqA1 THR 710 HB 0.02 0.01 -0.04 -0.04 4.32 4.27 2waqA1 THR 710 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 2waqA1 ALA 711 H 0.03 0.12 -0.58 -0.55 8.40 7.42 2waqA1 ALA 711 HA -0.00 0.04 0.46 -0.75 4.34 4.09 2waqA1 ALA 711 HB3 0.02 0.07 0.01 -0.04 1.41 1.47 2waqA1 GLY 712 H 0.02 0.20 -0.47 -0.55 8.43 7.64 2waqA1 GLY 712 HA2 0.03 0.03 0.48 -0.51 4.01 4.04 2waqA1 GLY 712 HA3 0.03 0.04 0.28 -0.51 4.01 3.85 2waqA1 ASP 713 H 0.03 0.46 -0.21 -0.55 8.40 8.14 2waqA1 ASP 713 HA 0.05 0.06 0.40 -0.75 4.63 4.39 2waqA1 ASP 713 HB2 0.03 0.07 0.18 -0.04 2.71 2.96 2waqA1 ASP 713 HB3 0.04 -0.03 -0.02 -0.04 2.70 2.65 2waqA1 ILE 714 H 0.03 0.40 -0.20 -0.55 8.25 7.93 2waqA1 ILE 714 HA 0.10 0.03 0.46 -0.75 4.18 4.02 2waqA1 ILE 714 HB -0.03 0.10 0.04 -0.04 1.89 1.97 2waqA1 ILE 714 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.40 2waqA1 ILE 714 HG13 0.01 0.09 0.08 -0.04 1.21 1.35 2waqA1 ILE 714 HG23 -0.15 -0.02 -0.06 -0.04 0.93 0.66 2waqA1 ILE 714 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.64 2waqA1 ALA 715 H 0.03 0.30 -0.49 -0.55 8.40 7.70 2waqA1 ALA 715 HA 0.03 0.06 0.32 -0.75 4.34 4.00 2waqA1 ALA 715 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2waqA1 SER 716 H 0.05 0.14 -0.69 -0.55 8.46 7.42 2waqA1 SER 716 HA -0.10 0.22 0.90 -0.75 4.49 4.76 2waqA1 SER 716 HB2 0.09 0.07 0.06 -0.04 3.95 4.12 2waqA1 SER 716 HB3 0.16 -0.03 0.01 -0.04 3.93 4.03 2waqA1 LYS 717 H 0.05 0.11 0.10 -0.55 8.42 8.14 2waqA1 LYS 717 HA -0.07 0.27 0.93 -0.75 4.32 4.69 2waqA1 LYS 717 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 2waqA1 LYS 717 HB3 -0.06 -0.03 0.07 -0.04 1.79 1.73 2waqA1 LYS 717 HG2 0.01 -0.05 0.02 -0.04 1.46 1.41 2waqA1 LYS 717 HG3 -0.00 0.07 0.00 -0.04 1.46 1.49 2waqA1 LYS 717 HD2 0.04 -0.07 -0.10 -0.04 1.69 1.52 2waqA1 LYS 717 HD3 0.05 -0.02 0.02 -0.04 1.68 1.68 2waqA1 LYS 717 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.93 2waqA1 LYS 717 HE3 0.06 0.09 -0.10 -0.04 2.99 3.00 2waqA1 TYR 718 H 0.18 0.28 0.15 -0.55 8.29 8.36 2waqA1 TYR 718 HA -0.02 0.13 0.76 -0.75 4.56 4.68 2waqA1 TYR 718 HB2 -0.02 0.30 0.19 -0.04 3.06 3.49 2waqA1 TYR 718 HB3 -0.02 -0.06 0.17 -0.04 2.98 3.03 2waqA1 TYR 718 HD2 -0.01 0.01 0.07 -0.04 7.15 7.18 2waqA1 TYR 718 HE2 -0.00 -0.02 0.00 -0.04 6.85 6.79 2waqA1 LEU 719 H -0.03 0.10 -0.69 -0.55 8.37 7.20 2waqA1 LEU 719 HA -0.01 0.11 0.69 -0.75 4.35 4.39 2waqA1 LEU 719 HB2 -0.01 -0.07 -0.29 -0.04 1.64 1.23 2waqA1 LEU 719 HB3 -0.13 0.09 -0.25 -0.04 1.64 1.31 2waqA1 LEU 719 HG -0.02 -0.09 -0.07 -0.04 1.64 1.42 2waqA1 LEU 719 HD13 0.02 0.01 -0.17 -0.04 0.93 0.74 2waqA1 LEU 719 HD23 -0.08 0.09 -0.14 -0.04 0.89 0.71 2waqA1 ASP 720 H -0.04 0.12 0.02 -0.55 8.40 7.95 2waqA1 ASP 720 HA -0.03 0.10 0.28 -0.75 4.63 4.22 2waqA1 ASP 720 HB2 -0.00 0.06 0.11 -0.04 2.71 2.83 2waqA1 ASP 720 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.77 2waqA1 PRO 721 HA -0.48 0.18 0.53 -0.51 4.44 4.17 2waqA1 PRO 721 HB2 0.11 -0.03 -0.02 -0.04 2.28 2.31 2waqA1 PRO 721 HB3 -0.03 0.05 0.14 -0.04 2.02 2.14 2waqA1 PRO 721 HG2 0.11 -0.03 0.08 -0.04 2.03 2.16 2waqA1 PRO 721 HG3 -0.06 0.19 0.15 -0.04 2.03 2.26 2waqA1 PRO 721 HD2 0.13 -0.01 0.17 -0.04 3.68 3.93 2waqA1 PRO 721 HD3 -0.03 0.16 0.11 -0.04 3.65 3.84 2waqA1 PHE 722 H 0.18 -0.01 -0.35 -0.55 8.34 7.60 2waqA1 PHE 722 HA 0.06 0.31 0.78 -0.75 4.62 5.02 2waqA1 PHE 722 HB2 -0.00 -0.05 0.00 -0.04 3.15 3.06 2waqA1 PHE 722 HB3 -0.00 0.00 0.10 -0.04 3.06 3.12 2waqA1 PHE 722 HD2 0.08 -0.03 -0.07 -0.04 7.28 7.22 2waqA1 PHE 722 HE2 0.14 -0.01 -0.04 -0.04 7.38 7.44 2waqA1 PHE 722 HZ 0.14 -0.03 -0.02 -0.04 7.32 7.37 2waqA1 ASN 723 H 0.05 0.23 -0.22 -0.55 8.53 8.04 2waqA1 ASN 723 HA -0.20 0.15 0.71 -0.75 4.76 4.67 2waqA1 ASN 723 HB2 0.06 -0.12 0.10 -0.04 2.88 2.88 2waqA1 ASN 723 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 2waqA1 ASN 723 HD21 0.15 0.25 0.01 -0.04 7.03 7.39 2waqA1 ASN 723 HD22 0.12 -0.28 -0.51 -0.04 7.74 7.03 2waqA1 PHE 724 H -0.36 0.12 0.14 -0.55 8.34 7.69 2waqA1 PHE 724 HA -0.01 0.15 0.26 -0.75 4.62 4.26 2waqA1 PHE 724 HB2 -0.23 -0.15 0.13 -0.04 3.15 2.86 2waqA1 PHE 724 HB3 -0.78 0.20 0.09 -0.04 3.06 2.53 2waqA1 PHE 724 HD2 -0.69 -0.01 0.07 -0.04 7.28 6.61 2waqA1 PHE 724 HE2 -0.07 0.14 0.04 -0.04 7.38 7.45 2waqA1 PHE 724 HZ -0.05 0.08 -0.01 -0.04 7.32 7.31 2waqA1 ALA 725 H 0.16 0.01 -0.12 -0.55 8.40 7.91 2waqA1 ALA 725 HA 0.11 0.13 0.41 -0.75 4.34 4.23 2waqA1 ALA 725 HB3 0.09 0.01 0.02 -0.04 1.41 1.49 2waqA1 TYR 726 H 0.18 0.19 -0.19 -0.55 8.29 7.91 2waqA1 TYR 726 HA -0.01 0.02 0.69 -0.75 4.56 4.51 2waqA1 TYR 726 HB2 0.00 -0.03 0.05 -0.04 3.06 3.04 2waqA1 TYR 726 HB3 -0.04 0.08 -0.06 -0.04 2.98 2.93 2waqA1 TYR 726 HD2 -0.06 0.13 -0.02 -0.04 7.15 7.16 2waqA1 TYR 726 HE2 -0.04 -0.05 0.03 -0.04 6.85 6.75 2waqA1 VAL 727 H 0.09 0.40 -0.19 -0.55 8.24 7.99 2waqA1 VAL 727 HA -0.16 0.11 0.50 -0.75 4.13 3.82 2waqA1 VAL 727 HB 0.15 -0.01 -0.07 -0.04 2.12 2.15 2waqA1 VAL 727 HG13 -0.10 -0.02 -0.14 -0.04 0.97 0.66 2waqA1 VAL 727 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.67 2waqA1 MET 728 H 0.10 0.24 -0.26 -0.55 8.47 8.00 2waqA1 MET 728 HA 0.06 -0.03 0.32 -0.75 4.52 4.12 2waqA1 MET 728 HB2 0.12 -0.03 0.18 -0.04 2.15 2.39 2waqA1 MET 728 HB3 0.03 -0.07 0.06 -0.04 2.03 2.01 2waqA1 MET 728 HG2 0.08 0.02 0.04 -0.04 2.63 2.73 2waqA1 MET 728 HG3 0.07 0.26 -0.13 -0.04 2.56 2.72 2waqA1 MET 728 HE3 0.16 -0.02 -0.15 -0.04 2.10 2.04 2waqA1 ALA 729 H -0.10 0.20 -0.22 -0.55 8.40 7.74 2waqA1 ALA 729 HA -0.10 -0.07 0.51 -0.75 4.34 3.92 2waqA1 ALA 729 HB3 -0.22 -0.00 0.04 -0.04 1.41 1.18 2waqA1 ARG 730 H -0.14 -0.03 0.05 -0.55 8.46 7.79 2waqA1 ARG 730 HA -0.10 0.01 0.30 -0.75 4.34 3.79 2waqA1 ARG 730 HB2 -0.23 0.43 0.05 -0.04 1.90 2.11 2waqA1 ARG 730 HB3 -0.12 -0.03 0.05 -0.04 1.80 1.66 2waqA1 ARG 730 HG2 -0.14 -0.10 0.01 -0.04 1.67 1.40 2waqA1 ARG 730 HG3 -0.33 -0.00 -0.17 -0.04 1.67 1.12 2waqA1 ARG 730 HD2 -0.06 0.07 0.00 -0.04 3.22 3.19 2waqA1 ARG 730 HD3 -0.05 0.09 0.04 -0.04 3.22 3.25 2waqA1 THR 731 H -0.15 0.60 -1.23 -0.55 8.28 6.95 2waqA1 THR 731 HA -0.07 0.03 0.69 -0.75 4.39 4.28 2waqA1 THR 731 HB -0.12 -0.12 0.11 -0.04 4.32 4.14 2waqA1 THR 731 HG23 -0.58 0.06 -0.14 -0.04 1.22 0.52 2waqA1 GLY 732 H -0.05 0.10 -0.30 -0.55 8.43 7.64 2waqA1 GLY 732 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.78 2waqA1 GLY 732 HA3 -0.02 -0.10 0.26 -0.51 4.01 3.63 2waqA1 ALA 733 H -0.02 0.07 0.31 -0.55 8.40 8.21 2waqA1 ALA 733 HA 0.00 -0.05 0.51 -0.75 4.34 4.06 2waqA1 ALA 733 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.45 2waqA1 ARG 734 H 0.01 0.04 0.11 -0.55 8.46 8.07 2waqA1 ARG 734 HA -0.00 -0.07 0.29 -0.75 4.34 3.80 2waqA1 ARG 734 HB2 0.02 -0.07 0.08 -0.04 1.90 1.89 2waqA1 ARG 734 HB3 0.01 0.04 0.06 -0.04 1.80 1.87 2waqA1 ARG 734 HG2 0.00 0.01 0.02 -0.04 1.67 1.67 2waqA1 ARG 734 HG3 0.02 -0.03 0.03 -0.04 1.67 1.64 2waqA1 ARG 734 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 2waqA1 ARG 734 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 2waqA1 GLY 735 H -0.02 0.02 -0.07 -0.55 8.43 7.81 2waqA1 GLY 735 HA2 -0.01 0.21 0.77 -0.51 4.01 4.47 2waqA1 GLY 735 HA3 -0.04 -0.00 -0.04 -0.51 4.01 3.41 2waqA1 SER 736 H -0.04 0.12 0.11 -0.55 8.46 8.11 2waqA1 SER 736 HA -0.03 0.03 0.31 -0.75 4.49 4.05 2waqA1 SER 736 HB2 -0.01 -0.00 -0.17 -0.04 3.95 3.73 2waqA1 SER 736 HB3 -0.01 0.18 0.01 -0.04 3.93 4.07 2waqA1 VAL 737 H -0.07 0.04 -0.06 -0.55 8.24 7.60 2waqA1 VAL 737 HA -0.10 0.09 0.38 -0.75 4.13 3.74 2waqA1 VAL 737 HB -0.05 0.07 0.00 -0.04 2.12 2.10 2waqA1 VAL 737 HG13 -0.12 0.02 0.06 -0.04 0.97 0.89 2waqA1 VAL 737 HG23 -0.03 -0.05 -0.05 -0.04 0.95 0.77 2waqA1 LEU 738 H -0.01 0.15 0.00 -0.55 8.37 7.96 2waqA1 LEU 738 HA 0.01 -0.00 0.40 -0.75 4.35 4.00 2waqA1 LEU 738 HB2 -0.00 0.03 0.15 -0.04 1.64 1.77 2waqA1 LEU 738 HB3 0.01 0.05 0.25 -0.04 1.64 1.91 2waqA1 LEU 738 HG 0.00 0.04 0.05 -0.04 1.64 1.69 2waqA1 LEU 738 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 2waqA1 LEU 738 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2waqA1 ASN 739 H 0.01 0.27 -0.68 -0.55 8.53 7.58 2waqA1 ASN 739 HA 0.05 0.10 0.74 -0.75 4.76 4.90 2waqA1 ASN 739 HB2 0.06 -0.04 0.10 -0.04 2.88 2.95 2waqA1 ASN 739 HB3 0.03 0.04 -0.05 -0.04 2.79 2.77 2waqA1 ASN 739 HD21 0.00 0.14 -0.10 -0.04 7.03 7.04 2waqA1 ASN 739 HD22 0.01 -0.08 -0.06 -0.04 7.74 7.57 2waqA1 ILE 740 H 0.02 0.48 0.19 -0.55 8.25 8.39 2waqA1 ILE 740 HA 0.07 0.10 0.64 -0.75 4.18 4.24 2waqA1 ILE 740 HB 0.07 0.03 0.15 -0.04 1.89 2.10 2waqA1 ILE 740 HG12 -0.02 -0.02 0.06 -0.04 1.49 1.48 2waqA1 ILE 740 HG13 -0.06 0.02 0.06 -0.04 1.21 1.19 2waqA1 ILE 740 HG23 0.18 0.01 -0.06 -0.04 0.93 1.01 2waqA1 ILE 740 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 2waqA1 THR 741 H 0.05 0.21 -0.01 -0.55 8.28 7.98 2waqA1 THR 741 HA 0.04 0.06 0.41 -0.75 4.39 4.15 2waqA1 THR 741 HB 0.02 0.07 -0.06 -0.04 4.32 4.31 2waqA1 THR 741 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.11 2waqA1 GLN 742 H 0.04 0.07 -0.48 -0.55 8.47 7.56 2waqA1 GLN 742 HA -0.10 0.34 0.22 -0.75 4.36 4.07 2waqA1 GLN 742 HB2 0.15 0.10 0.09 -0.04 2.15 2.45 2waqA1 GLN 742 HB3 0.24 -0.06 -0.07 -0.04 2.02 2.09 2waqA1 GLN 742 HG2 -0.07 0.09 0.12 -0.04 2.40 2.50 2waqA1 GLN 742 HG3 0.02 0.06 0.10 -0.04 2.39 2.53 2waqA1 GLN 742 HE21 0.09 -0.07 0.03 -0.04 6.97 6.98 2waqA1 GLN 742 HE22 -0.04 0.30 0.14 -0.04 7.69 8.04 2waqA1 MET 743 H 0.13 0.34 -0.40 -0.55 8.47 7.99 2waqA1 MET 743 HA 0.37 -0.12 0.44 -0.75 4.52 4.46 2waqA1 MET 743 HB2 0.11 0.15 0.12 -0.04 2.15 2.49 2waqA1 MET 743 HB3 0.12 -0.08 -0.01 -0.04 2.03 2.02 2waqA1 MET 743 HG2 0.19 -0.09 -0.02 -0.04 2.63 2.67 2waqA1 MET 743 HG3 0.14 0.32 0.12 -0.04 2.56 3.10 2waqA1 MET 743 HE3 0.06 0.00 -0.02 -0.04 2.10 2.10 2waqA1 ALA 744 H 0.05 0.41 -0.21 -0.55 8.40 8.11 2waqA1 ALA 744 HA 0.03 0.11 0.70 -0.75 4.34 4.43 2waqA1 ALA 744 HB3 0.04 -0.03 0.08 -0.04 1.41 1.46 2waqA1 ALA 745 H -0.01 0.40 0.17 -0.55 8.40 8.42 2waqA1 ALA 745 HA -0.04 0.03 0.57 -0.75 4.34 4.14 2waqA1 ALA 745 HB3 -0.02 -0.03 0.02 -0.04 1.41 1.34 2waqA1 MET 746 H -0.08 0.33 0.07 -0.55 8.47 8.24 2waqA1 MET 746 HA -0.17 0.18 0.29 -0.75 4.52 4.06 2waqA1 MET 746 HB2 -0.27 0.04 0.12 -0.04 2.15 2.00 2waqA1 MET 746 HB3 -0.07 0.27 -0.08 -0.04 2.03 2.10 2waqA1 MET 746 HG2 -0.04 -0.10 -0.14 -0.04 2.63 2.31 2waqA1 MET 746 HG3 -0.10 -0.02 -0.14 -0.04 2.56 2.26 2waqA1 MET 746 HE3 0.14 -0.01 0.01 -0.04 2.10 2.20 2waqA1 LEU 747 H -0.34 0.37 0.11 -0.55 8.37 7.97 2waqA1 LEU 747 HA -0.29 0.05 0.54 -0.75 4.35 3.90 2waqA1 LEU 747 HB2 -0.37 0.02 0.11 -0.04 1.64 1.37 2waqA1 LEU 747 HB3 -0.34 -0.02 0.06 -0.04 1.64 1.30 2waqA1 LEU 747 HG -0.48 0.12 -0.01 -0.04 1.64 1.22 2waqA1 LEU 747 HD13 -0.67 -0.02 -0.06 -0.04 0.93 0.14 2waqA1 LEU 747 HD23 -1.23 -0.03 -0.11 -0.04 0.89 -0.52 2waqA1 GLY 748 H -0.57 0.23 0.00 -0.55 8.43 7.54 2waqA1 GLY 748 HA2 -0.74 0.02 0.25 -0.51 4.01 3.03 2waqA1 GLY 748 HA3 -0.20 0.14 0.50 -0.51 4.01 3.95 2waqA1 GLN 749 H 0.04 0.16 0.06 -0.55 8.47 8.18 2waqA1 GLN 749 HA -0.04 0.03 0.48 -0.75 4.36 4.07 2waqA1 GLN 749 HB2 0.34 -0.09 -0.00 -0.04 2.15 2.35 2waqA1 GLN 749 HB3 0.10 0.01 0.09 -0.04 2.02 2.18 2waqA1 GLN 749 HG2 0.03 -0.05 -0.11 -0.04 2.40 2.23 2waqA1 GLN 749 HG3 0.02 0.20 -0.41 -0.04 2.39 2.16 2waqA1 GLN 749 HE21 -0.09 -0.06 -0.41 -0.04 6.97 6.36 2waqA1 GLN 749 HE22 -0.02 0.75 0.01 -0.04 7.69 8.39 2waqA1 GLN 750 H -0.05 0.35 0.18 -0.55 8.47 8.41 2waqA1 GLN 750 HA 0.03 0.09 0.64 -0.75 4.36 4.36 2waqA1 GLN 750 HB2 0.09 -0.00 0.04 -0.04 2.15 2.25 2waqA1 GLN 750 HB3 0.09 -0.05 0.12 -0.04 2.02 2.14 2waqA1 GLN 750 HG2 0.00 0.08 0.02 -0.04 2.40 2.45 2waqA1 GLN 750 HG3 0.16 -0.10 -0.20 -0.04 2.39 2.21 2waqA1 GLN 750 HE21 0.20 -0.01 -0.01 -0.04 6.97 7.11 2waqA1 GLN 750 HE22 -0.04 0.01 -0.08 -0.04 7.69 7.54 2waqA1 SER 751 H 0.03 0.22 0.16 -0.55 8.46 8.33 2waqA1 SER 751 HA 0.03 0.04 0.56 -0.75 4.49 4.36 2waqA1 SER 751 HB2 0.01 0.25 -0.43 -0.04 3.95 3.74 2waqA1 SER 751 HB3 0.01 0.02 -0.43 -0.04 3.93 3.49 2waqA1 VAL 752 H 0.02 0.41 -0.02 -0.55 8.24 8.09 2waqA1 VAL 752 HA -0.00 0.13 0.97 -0.75 4.13 4.48 2waqA1 VAL 752 HB -0.00 -0.00 -0.00 -0.04 2.12 2.07 2waqA1 VAL 752 HG13 0.00 0.02 -0.15 -0.04 0.97 0.81 2waqA1 VAL 752 HG23 0.01 -0.01 0.01 -0.04 0.95 0.93 2waqA1 ARG 753 H -0.01 0.15 0.09 -0.55 8.46 8.15 2waqA1 ARG 753 HA -0.01 0.01 0.34 -0.75 4.34 3.93 2waqA1 ARG 753 HB2 -0.01 0.04 -0.15 -0.04 1.90 1.74 2waqA1 ARG 753 HB3 -0.01 0.01 0.16 -0.04 1.80 1.92 2waqA1 ARG 753 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 2waqA1 ARG 753 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.63 2waqA1 ARG 753 HD2 -0.01 0.00 0.02 -0.04 3.22 3.19 2waqA1 ARG 753 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 2waqA1 GLY 754 H -0.00 0.09 -0.26 -0.55 8.43 7.71 2waqA1 GLY 754 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 2waqA1 GLY 754 HA3 -0.01 0.13 0.66 -0.51 4.01 4.28 2waqA1 GLU 755 H -0.01 0.31 -0.02 -0.55 8.60 8.34 2waqA1 GLU 755 HA -0.01 0.11 0.64 -0.75 4.29 4.27 2waqA1 GLU 755 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 2waqA1 GLU 755 HB3 -0.02 -0.08 0.11 -0.04 1.99 1.96 2waqA1 GLU 755 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.25 2waqA1 GLU 755 HG3 -0.02 -0.02 -0.10 -0.04 2.34 2.16 2waqA1 ARG 756 H -0.01 0.03 0.08 -0.55 8.46 8.00 2waqA1 ARG 756 HA 0.00 0.12 0.29 -0.75 4.34 4.00 2waqA1 ARG 756 HB2 -0.02 -0.03 -0.02 -0.04 1.90 1.79 2waqA1 ARG 756 HB3 -0.02 0.12 0.11 -0.04 1.80 1.97 2waqA1 ARG 756 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.64 2waqA1 ARG 756 HG3 -0.03 -0.06 0.04 -0.04 1.67 1.58 2waqA1 ARG 756 HD2 -0.04 0.03 -0.09 -0.04 3.22 3.08 2waqA1 ARG 756 HD3 -0.03 -0.03 -0.08 -0.04 3.22 3.03 2waqA1 ILE 757 H 0.03 0.36 0.22 -0.55 8.25 8.31 2waqA1 ILE 757 HA 0.07 0.00 0.73 -0.75 4.18 4.22 2waqA1 ILE 757 HB 0.24 0.26 0.19 -0.04 1.89 2.54 2waqA1 ILE 757 HG12 0.10 -0.04 -0.11 -0.04 1.49 1.40 2waqA1 ILE 757 HG13 0.08 -0.04 -0.06 -0.04 1.21 1.15 2waqA1 ILE 757 HG23 0.23 -0.02 -0.11 -0.04 0.93 0.98 2waqA1 ILE 757 HD13 0.25 -0.02 -0.03 -0.04 0.88 1.04 2waqA1 LYS 758 H 0.05 0.01 0.22 -0.55 8.42 8.14 2waqA1 LYS 758 HA 0.06 0.20 0.82 -0.75 4.32 4.64 2waqA1 LYS 758 HB2 0.02 0.01 -0.03 -0.04 1.87 1.82 2waqA1 LYS 758 HB3 0.02 -0.00 -0.05 -0.04 1.79 1.72 2waqA1 LYS 758 HG2 0.00 0.01 -0.09 -0.04 1.46 1.34 2waqA1 LYS 758 HG3 0.01 0.03 -0.58 -0.04 1.46 0.88 2waqA1 LYS 758 HD2 0.00 0.09 -0.13 -0.04 1.69 1.61 2waqA1 LYS 758 HD3 -0.00 -0.03 -0.09 -0.04 1.68 1.52 2waqA1 LYS 758 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.85 2waqA1 LYS 758 HE3 -0.01 -0.03 -0.16 -0.04 2.99 2.75 2waqA1 ARG 759 H 0.04 -0.07 0.13 -0.55 8.46 8.01 2waqA1 ARG 759 HA 0.00 0.05 0.38 -0.75 4.34 4.01 2waqA1 ARG 759 HB2 0.02 -0.05 0.17 -0.04 1.90 1.99 2waqA1 ARG 759 HB3 -0.00 0.06 -0.03 -0.04 1.80 1.78 2waqA1 ARG 759 HG2 -0.00 0.02 -0.01 -0.04 1.67 1.63 2waqA1 ARG 759 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 2waqA1 ARG 759 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 2waqA1 ARG 759 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.17 2waqA1 GLY 760 H -0.05 0.13 -0.01 -0.55 8.43 7.95 2waqA1 GLY 760 HA2 -0.24 -0.00 0.47 -0.51 4.01 3.73 2waqA1 GLY 760 HA3 -0.19 0.25 0.55 -0.51 4.01 4.11 2waqA1 TYR 761 H -0.01 0.78 0.31 -0.55 8.29 8.82 2waqA1 TYR 761 HA -0.01 0.17 0.90 -0.75 4.56 4.87 2waqA1 TYR 761 HB2 -0.03 -0.14 0.10 -0.04 3.06 2.95 2waqA1 TYR 761 HB3 -0.03 -0.07 0.15 -0.04 2.98 2.98 2waqA1 TYR 761 HD2 -0.02 0.03 -0.20 -0.04 7.15 6.92 2waqA1 TYR 761 HE2 -0.08 -0.08 -0.09 -0.04 6.85 6.57 2waqA1 MET 762 H 0.10 0.15 0.14 -0.55 8.47 8.31 2waqA1 MET 762 HA 0.01 0.10 0.27 -0.75 4.52 4.15 2waqA1 MET 762 HB2 0.01 -0.03 0.05 -0.04 2.15 2.15 2waqA1 MET 762 HB3 0.01 0.04 0.10 -0.04 2.03 2.14 2waqA1 MET 762 HG2 0.02 0.04 0.05 -0.04 2.63 2.71 2waqA1 MET 762 HG3 0.05 -0.04 0.13 -0.04 2.56 2.65 2waqA1 MET 762 HE3 0.03 0.01 0.03 -0.04 2.10 2.12 2waqA1 THR 763 H 0.03 -0.12 -0.61 -0.55 8.28 7.04 2waqA1 THR 763 HA -0.34 0.21 0.85 -0.75 4.39 4.36 2waqA1 THR 763 HB -0.09 -0.00 0.05 -0.04 4.32 4.23 2waqA1 THR 763 HG23 -0.48 -0.07 0.03 -0.04 1.22 0.65 2waqA1 ARG 764 H 0.09 0.01 0.06 -0.55 8.46 8.06 2waqA1 ARG 764 HA 0.06 0.27 0.92 -0.75 4.34 4.83 2waqA1 ARG 764 HB2 0.20 0.08 -0.09 -0.04 1.90 2.05 2waqA1 ARG 764 HB3 0.19 0.01 0.10 -0.04 1.80 2.05 2waqA1 ARG 764 HG2 0.09 0.22 -0.50 -0.04 1.67 1.44 2waqA1 ARG 764 HG3 -0.01 -0.21 -0.46 -0.04 1.67 0.95 2waqA1 ARG 764 HD2 -0.03 -0.08 -0.05 -0.04 3.22 3.02 2waqA1 ARG 764 HD3 0.01 -0.09 -0.04 -0.04 3.22 3.06 2waqA1 THR 765 H 0.18 0.22 0.18 -0.55 8.28 8.31 2waqA1 THR 765 HA 0.09 0.11 0.28 -0.75 4.39 4.13 2waqA1 THR 765 HB 0.38 -0.05 0.02 -0.04 4.32 4.63 2waqA1 THR 765 HG23 0.24 -0.00 -0.34 -0.04 1.22 1.08 2waqA1 LEU 766 H 0.47 0.12 0.05 -0.55 8.37 8.46 2waqA1 LEU 766 HA 0.20 0.28 0.75 -0.75 4.35 4.83 2waqA1 LEU 766 HB2 0.45 -0.05 -0.02 -0.04 1.64 1.98 2waqA1 LEU 766 HB3 0.11 -0.03 -0.03 -0.04 1.64 1.65 2waqA1 LEU 766 HG -0.12 -0.05 -0.04 -0.04 1.64 1.39 2waqA1 LEU 766 HD13 -0.40 0.07 0.07 -0.04 0.93 0.63 2waqA1 LEU 766 HD23 -0.09 0.00 -0.30 -0.04 0.89 0.47 2waqA1 PRO 767 HA -0.23 0.17 0.46 -0.51 4.44 4.32 2waqA1 PRO 767 HB2 -0.36 0.04 0.19 -0.04 2.28 2.11 2waqA1 PRO 767 HB3 -0.54 0.03 0.06 -0.04 2.02 1.53 2waqA1 PRO 767 HG2 -0.57 0.03 -0.01 -0.04 2.03 1.44 2waqA1 PRO 767 HG3 -0.14 0.06 0.04 -0.04 2.03 1.96 2waqA1 PRO 767 HD2 -0.55 0.09 0.06 -0.04 3.68 3.24 2waqA1 PRO 767 HD3 0.18 0.19 0.15 -0.04 3.65 4.13 2waqA1 HIS 768 H -0.32 0.15 -0.74 -0.55 8.41 6.95 2waqA1 HIS 768 HA -0.18 0.21 0.74 -0.75 4.63 4.65 2waqA1 HIS 768 HB2 -0.69 -0.03 -0.08 -0.04 3.26 2.42 2waqA1 HIS 768 HB3 -0.29 -0.00 0.09 -0.04 3.20 2.95 2waqA1 HIS 768 HD2 -0.12 0.06 -0.11 -0.04 6.97 6.75 2waqA1 HIS 768 HE1 -0.19 0.05 -0.07 -0.04 7.75 7.49 2waqA1 PHE 769 H -0.02 0.28 0.08 -0.55 8.34 8.13 2waqA1 PHE 769 HA 0.08 0.13 0.85 -0.75 4.62 4.92 2waqA1 PHE 769 HB2 0.09 0.04 0.07 -0.04 3.15 3.30 2waqA1 PHE 769 HB3 0.08 0.01 0.07 -0.04 3.06 3.19 2waqA1 PHE 769 HD2 0.15 -0.02 0.03 -0.04 7.28 7.39 2waqA1 PHE 769 HE2 0.32 -0.00 -0.14 -0.04 7.38 7.52 2waqA1 PHE 769 HZ 0.46 -0.01 -0.15 -0.04 7.32 7.59 2waqA1 LYS 770 H 0.19 0.07 0.07 -0.55 8.42 8.19 2waqA1 LYS 770 HA 0.07 0.10 0.39 -0.75 4.32 4.13 2waqA1 LYS 770 HB2 0.10 -0.07 0.06 -0.04 1.87 1.93 2waqA1 LYS 770 HB3 0.08 0.13 -0.03 -0.04 1.79 1.93 2waqA1 LYS 770 HG2 0.05 0.03 -0.00 -0.04 1.46 1.50 2waqA1 LYS 770 HG3 0.08 -0.05 0.02 -0.04 1.46 1.46 2waqA1 LYS 770 HD2 0.06 -0.03 0.00 -0.04 1.69 1.68 2waqA1 LYS 770 HD3 0.05 0.04 -0.00 -0.04 1.68 1.73 2waqA1 LYS 770 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2waqA1 LYS 770 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.96 2waqA1 PRO 771 HA 0.01 -0.06 0.35 -0.51 4.44 4.23 2waqA1 PRO 771 HB2 0.14 0.03 0.04 -0.04 2.28 2.45 2waqA1 PRO 771 HB3 0.06 0.01 0.04 -0.04 2.02 2.09 2waqA1 PRO 771 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 2waqA1 PRO 771 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2waqA1 PRO 771 HD2 0.05 0.06 0.18 -0.04 3.68 3.93 2waqA1 PRO 771 HD3 0.02 0.19 0.17 -0.04 3.65 4.00 2waqA1 TYR 772 H -0.13 0.12 0.06 -0.55 8.29 7.79 2waqA1 TYR 772 HA 0.04 0.12 0.36 -0.75 4.56 4.33 2waqA1 TYR 772 HB2 0.04 0.17 0.06 -0.04 3.06 3.28 2waqA1 TYR 772 HB3 0.04 -0.03 0.18 -0.04 2.98 3.13 2waqA1 TYR 772 HD2 0.04 0.00 -0.11 -0.04 7.15 7.03 2waqA1 TYR 772 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 2waqA1 ASP 773 H 0.06 0.17 0.08 -0.55 8.40 8.16 2waqA1 ASP 773 HA 0.07 0.10 0.90 -0.75 4.63 4.94 2waqA1 ASP 773 HB2 0.10 0.42 -0.02 -0.04 2.71 3.17 2waqA1 ASP 773 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 2waqA1 ILE 774 H 0.03 0.11 0.14 -0.55 8.25 7.97 2waqA1 ILE 774 HA -0.03 0.28 0.84 -0.75 4.18 4.52 2waqA1 ILE 774 HB -0.00 -0.02 -0.04 -0.04 1.89 1.80 2waqA1 ILE 774 HG12 0.06 0.06 -0.29 -0.04 1.49 1.28 2waqA1 ILE 774 HG13 0.06 -0.03 -0.16 -0.04 1.21 1.04 2waqA1 ILE 774 HG23 -0.04 0.01 0.02 -0.04 0.93 0.88 2waqA1 ILE 774 HD13 0.06 0.01 -0.05 -0.04 0.88 0.85 2waqA1 SER 775 H -0.02 -0.03 0.04 -0.55 8.46 7.90 2waqA1 SER 775 HA -0.03 0.17 0.42 -0.75 4.49 4.30 2waqA1 SER 775 HB2 0.00 0.03 0.10 -0.04 3.95 4.05 2waqA1 SER 775 HB3 0.01 0.05 0.13 -0.04 3.93 4.07 2waqA1 PRO 776 HA -0.09 0.13 0.26 -0.51 4.44 4.23 2waqA1 PRO 776 HB2 0.05 -0.01 0.05 -0.04 2.28 2.33 2waqA1 PRO 776 HB3 -0.30 0.06 0.05 -0.04 2.02 1.79 2waqA1 PRO 776 HG2 -0.08 0.05 0.07 -0.04 2.03 2.02 2waqA1 PRO 776 HG3 -0.15 0.12 0.10 -0.04 2.03 2.06 2waqA1 PRO 776 HD2 -0.00 0.05 0.20 -0.04 3.68 3.88 2waqA1 PRO 776 HD3 -0.04 0.19 0.24 -0.04 3.65 4.00 2waqA1 GLU 777 H 0.08 0.07 -0.25 -0.55 8.60 7.96 2waqA1 GLU 777 HA 0.15 0.19 0.46 -0.75 4.29 4.34 2waqA1 GLU 777 HB2 0.07 -0.03 0.05 -0.04 2.09 2.14 2waqA1 GLU 777 HB3 0.20 0.01 0.01 -0.04 1.99 2.17 2waqA1 GLU 777 HG2 0.10 0.02 0.03 -0.04 2.34 2.45 2waqA1 GLU 777 HG3 0.48 0.04 0.05 -0.04 2.34 2.87 2waqA1 ALA 778 H -0.24 0.30 -0.18 -0.55 8.40 7.73 2waqA1 ALA 778 HA -1.90 0.02 0.21 -0.75 4.34 1.92 2waqA1 ALA 778 HB3 -0.48 -0.00 0.02 -0.04 1.41 0.90 2waqA1 ARG 779 H -0.37 0.13 -0.70 -0.55 8.46 6.98 2waqA1 ARG 779 HA -0.12 0.27 0.97 -0.75 4.34 4.71 2waqA1 ARG 779 HB2 -0.13 -0.03 -0.11 -0.04 1.90 1.59 2waqA1 ARG 779 HB3 -0.08 -0.02 0.08 -0.04 1.80 1.74 2waqA1 ARG 779 HG2 -0.13 -0.09 -0.54 -0.04 1.67 0.87 2waqA1 ARG 779 HG3 -0.07 -0.03 -0.12 -0.04 1.67 1.41 2waqA1 ARG 779 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.18 2waqA1 ARG 779 HD3 -0.02 0.12 0.17 -0.04 3.22 3.45 2waqA1 GLY 780 H -0.62 0.19 0.11 -0.55 8.43 7.56 2waqA1 GLY 780 HA2 -1.36 -0.05 0.21 -0.51 4.01 2.30 2waqA1 GLY 780 HA3 -0.29 0.25 0.96 -0.51 4.01 4.43 2waqA1 PHE 781 H -0.11 0.37 0.17 -0.55 8.34 8.21 2waqA1 PHE 781 HA -0.20 0.12 0.48 -0.75 4.62 4.27 2waqA1 PHE 781 HB2 -0.20 0.02 0.02 -0.04 3.15 2.95 2waqA1 PHE 781 HB3 -0.26 -0.09 -0.09 -0.04 3.06 2.59 2waqA1 PHE 781 HD2 -0.81 -0.06 -0.25 -0.04 7.28 6.12 2waqA1 PHE 781 HE2 -0.58 0.05 -0.10 -0.04 7.38 6.70 2waqA1 PHE 781 HZ -0.19 0.10 -0.06 -0.04 7.32 7.13 2waqA1 ILE 782 H -0.64 0.65 0.16 -0.55 8.25 7.88 2waqA1 ILE 782 HA -0.12 0.01 0.78 -0.75 4.18 4.11 2waqA1 ILE 782 HB -0.31 0.06 0.19 -0.04 1.89 1.79 2waqA1 ILE 782 HG12 0.04 -0.16 -0.01 -0.04 1.49 1.32 2waqA1 ILE 782 HG13 -0.10 0.15 -0.17 -0.04 1.21 1.05 2waqA1 ILE 782 HG23 -0.13 0.01 -0.07 -0.04 0.93 0.70 2waqA1 ILE 782 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 2waqA1 TYR 783 H 0.17 0.09 0.20 -0.55 8.29 8.20 2waqA1 TYR 783 HA -0.06 0.12 0.53 -0.75 4.56 4.40 2waqA1 TYR 783 HB2 0.08 -0.06 0.13 -0.04 3.06 3.17 2waqA1 TYR 783 HB3 0.13 0.02 0.02 -0.04 2.98 3.11 2waqA1 TYR 783 HD2 0.18 0.01 0.04 -0.04 7.15 7.35 2waqA1 TYR 783 HE2 0.12 -0.01 -0.02 -0.04 6.85 6.90 2waqA1 SER 784 H 0.06 -0.09 0.05 -0.55 8.46 7.94 2waqA1 SER 784 HA 0.04 0.17 0.61 -0.75 4.49 4.56 2waqA1 SER 784 HB2 0.02 0.06 0.12 -0.04 3.95 4.11 2waqA1 SER 784 HB3 0.07 -0.07 0.10 -0.04 3.93 4.00 2waqA1 SER 785 H -0.04 0.01 0.14 -0.55 8.46 8.03 2waqA1 SER 785 HA -0.31 0.24 0.67 -0.75 4.49 4.34 2waqA1 SER 785 HB2 -0.07 0.14 -0.46 -0.04 3.95 3.52 2waqA1 SER 785 HB3 -0.08 0.31 -0.68 -0.04 3.93 3.44 2waqA1 PHE 786 H -0.24 0.49 0.11 -0.55 8.34 8.14 2waqA1 PHE 786 HA -0.03 0.01 0.46 -0.75 4.62 4.31 2waqA1 PHE 786 HB2 -0.02 0.05 0.05 -0.04 3.15 3.19 2waqA1 PHE 786 HB3 -0.01 -0.01 0.05 -0.04 3.06 3.05 2waqA1 PHE 786 HD2 -0.04 -0.03 -0.20 -0.04 7.28 6.97 2waqA1 PHE 786 HE2 -0.16 -0.01 -0.09 -0.04 7.38 7.07 2waqA1 PHE 786 HZ -0.15 0.01 -0.04 -0.04 7.32 7.10 2waqA1 ARG 787 H 0.06 0.19 -0.28 -0.55 8.46 7.88 2waqA1 ARG 787 HA 0.07 0.07 0.50 -0.75 4.34 4.23 2waqA1 ARG 787 HB2 0.05 0.39 0.22 -0.04 1.90 2.51 2waqA1 ARG 787 HB3 0.04 -0.09 0.02 -0.04 1.80 1.72 2waqA1 ARG 787 HG2 0.05 0.02 -0.10 -0.04 1.67 1.60 2waqA1 ARG 787 HG3 0.04 -0.04 -0.18 -0.04 1.67 1.44 2waqA1 ARG 787 HD2 0.05 0.05 0.09 -0.04 3.22 3.36 2waqA1 ARG 787 HD3 0.04 -0.03 0.02 -0.04 3.22 3.20 2waqA1 THR 788 H 0.03 0.02 -0.09 -0.55 8.28 7.69 2waqA1 THR 788 HA 0.04 0.06 0.47 -0.75 4.39 4.21 2waqA1 THR 788 HB 0.03 0.03 0.11 -0.04 4.32 4.45 2waqA1 THR 788 HG23 0.06 -0.01 0.02 -0.04 1.22 1.25 2waqA1 GLY 789 H 0.02 0.42 -0.14 -0.55 8.43 8.19 2waqA1 GLY 789 HA2 0.06 0.00 0.25 -0.51 4.01 3.81 2waqA1 GLY 789 HA3 0.04 0.20 0.75 -0.51 4.01 4.49 2waqA1 LEU 790 H 0.06 0.13 0.06 -0.55 8.37 8.07 2waqA1 LEU 790 HA 0.01 0.01 0.46 -0.75 4.35 4.08 2waqA1 LEU 790 HB2 0.08 0.02 0.03 -0.04 1.64 1.72 2waqA1 LEU 790 HB3 0.08 -0.01 -0.18 -0.04 1.64 1.49 2waqA1 LEU 790 HG 0.09 0.04 -0.09 -0.04 1.64 1.64 2waqA1 LEU 790 HD13 -0.04 0.01 -0.24 -0.04 0.93 0.62 2waqA1 LEU 790 HD23 -0.10 0.02 -0.23 -0.04 0.89 0.53 2waqA1 LYS 791 H 0.07 0.03 0.15 -0.55 8.42 8.11 2waqA1 LYS 791 HA 0.04 0.25 0.60 -0.75 4.32 4.46 2waqA1 LYS 791 HB2 0.11 -0.07 0.18 -0.04 1.87 2.05 2waqA1 LYS 791 HB3 0.07 -0.11 0.09 -0.04 1.79 1.80 2waqA1 LYS 791 HG2 0.04 0.06 0.09 -0.04 1.46 1.61 2waqA1 LYS 791 HG3 0.05 0.09 0.04 -0.04 1.46 1.60 2waqA1 LYS 791 HD2 0.05 0.05 0.04 -0.04 1.69 1.80 2waqA1 LYS 791 HD3 0.11 -0.05 0.08 -0.04 1.68 1.77 2waqA1 LYS 791 HE2 0.12 0.02 0.03 -0.04 2.99 3.12 2waqA1 LYS 791 HE3 0.13 -0.12 0.04 -0.04 2.99 3.00 2waqA1 PRO 792 HA 0.01 0.14 0.42 -0.51 4.44 4.51 2waqA1 PRO 792 HB2 -0.13 -0.01 0.04 -0.04 2.28 2.14 2waqA1 PRO 792 HB3 -0.08 0.09 0.07 -0.04 2.02 2.06 2waqA1 PRO 792 HG2 -0.06 0.07 0.09 -0.04 2.03 2.08 2waqA1 PRO 792 HG3 -0.02 0.11 0.09 -0.04 2.03 2.16 2waqA1 PRO 792 HD2 -0.01 0.06 0.22 -0.04 3.68 3.90 2waqA1 PRO 792 HD3 0.01 0.22 0.22 -0.04 3.65 4.05 2waqA1 THR 793 H 0.01 0.11 -0.15 -0.55 8.28 7.70 2waqA1 THR 793 HA -0.03 0.16 0.53 -0.75 4.39 4.29 2waqA1 THR 793 HB 0.56 0.07 -0.08 -0.04 4.32 4.84 2waqA1 THR 793 HG23 -0.20 0.02 -0.05 -0.04 1.22 0.95 2waqA1 GLU 794 H 0.20 -0.01 -0.25 -0.55 8.60 7.99 2waqA1 GLU 794 HA 0.52 0.10 0.31 -0.75 4.29 4.47 2waqA1 GLU 794 HB2 0.13 -0.06 0.17 -0.04 2.09 2.29 2waqA1 GLU 794 HB3 0.11 0.07 0.02 -0.04 1.99 2.16 2waqA1 GLU 794 HG2 0.16 0.12 0.04 -0.04 2.34 2.62 2waqA1 GLU 794 HG3 0.23 -0.03 0.07 -0.04 2.34 2.56 2waqA1 LEU 795 H 0.14 0.57 -0.36 -0.55 8.37 8.17 2waqA1 LEU 795 HA 0.16 0.02 0.38 -0.75 4.35 4.16 2waqA1 LEU 795 HB2 0.10 0.07 -0.05 -0.04 1.64 1.71 2waqA1 LEU 795 HB3 0.11 0.12 -0.01 -0.04 1.64 1.82 2waqA1 LEU 795 HG 0.10 -0.02 -0.05 -0.04 1.64 1.64 2waqA1 LEU 795 HD13 0.12 -0.01 0.00 -0.04 0.93 1.01 2waqA1 LEU 795 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 2waqA1 PHE 796 H 0.18 0.32 -0.41 -0.55 8.34 7.88 2waqA1 PHE 796 HA -0.04 0.08 0.55 -0.75 4.62 4.45 2waqA1 PHE 796 HB2 -0.13 0.06 0.13 -0.04 3.15 3.17 2waqA1 PHE 796 HB3 -0.41 0.08 0.08 -0.04 3.06 2.76 2waqA1 PHE 796 HD2 -0.19 0.01 -0.08 -0.04 7.28 6.98 2waqA1 PHE 796 HE2 -0.07 0.04 -0.02 -0.04 7.38 7.29 2waqA1 PHE 796 HZ -0.06 0.01 -0.01 -0.04 7.32 7.22 2waqA1 PHE 797 H 0.12 0.33 -0.07 -0.55 8.34 8.17 2waqA1 PHE 797 HA 0.08 0.06 0.35 -0.75 4.62 4.36 2waqA1 PHE 797 HB2 0.11 0.06 0.09 -0.04 3.15 3.36 2waqA1 PHE 797 HB3 0.08 0.06 0.06 -0.04 3.06 3.21 2waqA1 PHE 797 HD2 0.15 -0.04 -0.20 -0.04 7.28 7.15 2waqA1 PHE 797 HE2 0.29 -0.02 -0.23 -0.04 7.38 7.38 2waqA1 PHE 797 HZ 0.34 -0.04 -0.20 -0.04 7.32 7.38 2waqA1 HIS 798 H 0.27 0.40 -0.28 -0.55 8.41 8.26 2waqA1 HIS 798 HA 0.06 0.07 0.52 -0.75 4.63 4.52 2waqA1 HIS 798 HB2 0.07 0.04 0.08 -0.04 3.26 3.42 2waqA1 HIS 798 HB3 0.08 0.08 0.07 -0.04 3.20 3.38 2waqA1 HIS 798 HD2 0.15 0.01 -0.06 -0.04 6.97 7.03 2waqA1 HIS 798 HE1 0.17 0.03 -0.01 -0.04 7.75 7.89 2waqA1 ALA 799 H -0.01 0.34 -0.27 -0.55 8.40 7.91 2waqA1 ALA 799 HA -0.21 0.01 0.41 -0.75 4.34 3.80 2waqA1 ALA 799 HB3 -0.20 0.06 0.11 -0.04 1.41 1.35 2waqA1 ALA 800 H -0.16 0.46 -0.19 -0.55 8.40 7.96 2waqA1 ALA 800 HA -0.14 0.03 0.40 -0.75 4.34 3.87 2waqA1 ALA 800 HB3 -0.07 0.04 0.03 -0.04 1.41 1.37 2waqA1 GLY 801 H -0.01 0.34 -0.36 -0.55 8.43 7.85 2waqA1 GLY 801 HA2 -0.00 0.17 0.55 -0.51 4.01 4.22 2waqA1 GLY 801 HA3 0.02 0.04 0.35 -0.51 4.01 3.91 2waqA1 GLY 802 H -0.16 0.67 0.06 -0.55 8.43 8.45 2waqA1 GLY 802 HA2 -0.09 -0.01 0.43 -0.51 4.01 3.84 2waqA1 GLY 802 HA3 -0.19 0.05 0.33 -0.51 4.01 3.70 2waqA1 ARG 803 H -0.09 0.39 -0.53 -0.55 8.46 7.68 2waqA1 ARG 803 HA -0.07 0.02 0.51 -0.75 4.34 4.05 2waqA1 ARG 803 HB2 -0.10 0.17 0.13 -0.04 1.90 2.06 2waqA1 ARG 803 HB3 -0.07 0.13 0.04 -0.04 1.80 1.86 2waqA1 ARG 803 HG2 -0.06 -0.01 -0.01 -0.04 1.67 1.55 2waqA1 ARG 803 HG3 -0.05 -0.07 0.07 -0.04 1.67 1.57 2waqA1 ARG 803 HD2 -0.07 -0.02 0.01 -0.04 3.22 3.10 2waqA1 ARG 803 HD3 -0.11 0.03 -0.04 -0.04 3.22 3.07 2waqA1 GLU 804 H -0.04 0.51 -0.25 -0.55 8.60 8.28 2waqA1 GLU 804 HA -0.03 0.04 0.40 -0.75 4.29 3.94 2waqA1 GLU 804 HB2 -0.02 0.16 0.21 -0.04 2.09 2.41 2waqA1 GLU 804 HB3 -0.02 -0.10 0.14 -0.04 1.99 1.97 2waqA1 GLU 804 HG2 -0.02 0.30 0.32 -0.04 2.34 2.89 2waqA1 GLU 804 HG3 -0.01 -0.16 0.31 -0.04 2.34 2.44 2waqA1 GLY 805 H -0.03 0.28 -0.11 -0.55 8.43 8.03 2waqA1 GLY 805 HA2 -0.02 0.06 0.54 -0.51 4.01 4.08 2waqA1 GLY 805 HA3 -0.02 0.11 0.29 -0.51 4.01 3.88 2waqA1 LEU 806 H -0.04 0.29 -0.32 -0.55 8.37 7.75 2waqA1 LEU 806 HA -0.03 0.05 0.43 -0.75 4.35 4.05 2waqA1 LEU 806 HB2 -0.04 0.22 0.13 -0.04 1.64 1.91 2waqA1 LEU 806 HB3 -0.03 -0.04 0.07 -0.04 1.64 1.60 2waqA1 LEU 806 HG -0.05 0.27 0.19 -0.04 1.64 2.01 2waqA1 LEU 806 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.84 2waqA1 LEU 806 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.80 2waqA1 VAL 807 H -0.03 0.30 -0.25 -0.55 8.24 7.72 2waqA1 VAL 807 HA -0.02 0.11 0.71 -0.75 4.13 4.17 2waqA1 VAL 807 HB -0.02 0.07 0.09 -0.04 2.12 2.22 2waqA1 VAL 807 HG13 -0.02 -0.01 0.05 -0.04 0.97 0.95 2waqA1 VAL 807 HG23 -0.03 0.08 0.03 -0.04 0.95 0.99 2waqA1 ASP 808 H -0.02 0.34 -0.13 -0.55 8.40 8.04 2waqA1 ASP 808 HA -0.01 0.12 0.56 -0.75 4.63 4.53 2waqA1 ASP 808 HB2 -0.02 0.19 0.21 -0.04 2.71 3.06 2waqA1 ASP 808 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70 2waqA1 THR 809 H -0.02 0.57 -0.15 -0.55 8.28 8.13 2waqA1 THR 809 HA -0.01 0.00 0.41 -0.75 4.39 4.03 2waqA1 THR 809 HB -0.02 0.13 0.06 -0.04 4.32 4.45 2waqA1 THR 809 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.09 2waqA1 ALA 810 H -0.02 0.16 -0.54 -0.55 8.40 7.45 2waqA1 ALA 810 HA -0.01 0.06 0.53 -0.75 4.34 4.17 2waqA1 ALA 810 HB3 -0.02 0.04 0.12 -0.04 1.41 1.52 2waqA1 VAL 811 H -0.01 0.49 -0.05 -0.55 8.24 8.12 2waqA1 VAL 811 HA -0.01 0.03 0.93 -0.75 4.13 4.32 2waqA1 VAL 811 HB -0.02 0.07 0.20 -0.04 2.12 2.33 2waqA1 VAL 811 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.84 2waqA1 VAL 811 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.80 2waqA1 ARG 812 H -0.01 0.01 0.15 -0.55 8.46 8.07 2waqA1 ARG 812 HA -0.01 0.10 0.22 -0.75 4.34 3.90 2waqA1 ARG 812 HB2 -0.01 0.20 0.18 -0.04 1.90 2.22 2waqA1 ARG 812 HB3 -0.01 0.03 0.07 -0.04 1.80 1.86 2waqA1 ARG 812 HG2 -0.00 -0.07 -0.03 -0.04 1.67 1.53 2waqA1 ARG 812 HG3 -0.00 -0.02 0.13 -0.04 1.67 1.74 2waqA1 ARG 812 HD2 -0.01 0.03 0.04 -0.04 3.22 3.25 2waqA1 ARG 812 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 2waqA1 THR 813 H -0.00 0.30 0.19 -0.55 8.28 8.22 2waqA1 THR 813 HA 0.01 0.02 0.65 -0.75 4.39 4.32 2waqA1 THR 813 HB 0.01 0.13 0.13 -0.04 4.32 4.54 2waqA1 THR 813 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 2waqA1 SER 814 H 0.00 0.10 0.01 -0.55 8.46 8.02 2waqA1 SER 814 HA 0.01 0.12 0.45 -0.75 4.49 4.31 2waqA1 SER 814 HB2 -0.02 -0.05 -0.04 -0.04 3.95 3.79 2waqA1 SER 814 HB3 -0.04 0.06 0.02 -0.04 3.93 3.93 2waqA1 GLN 815 H 0.01 0.14 -0.61 -0.55 8.47 7.46 2waqA1 GLN 815 HA 0.01 0.16 0.64 -0.75 4.36 4.42 2waqA1 GLN 815 HB2 0.00 0.10 0.12 -0.04 2.15 2.33 2waqA1 GLN 815 HB3 0.02 0.01 -0.04 -0.04 2.02 1.96 2waqA1 GLN 815 HG2 -0.02 0.02 -0.03 -0.04 2.40 2.32 2waqA1 GLN 815 HG3 -0.05 -0.01 -0.18 -0.04 2.39 2.11 2waqA1 GLN 815 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 2waqA1 GLN 815 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.60 2waqA1 SER 816 H 0.03 0.64 0.25 -0.55 8.46 8.83 2waqA1 SER 816 HA 0.04 0.06 0.34 -0.75 4.49 4.17 2waqA1 SER 816 HB2 0.02 0.03 0.12 -0.04 3.95 4.08 2waqA1 SER 816 HB3 0.02 -0.02 0.14 -0.04 3.93 4.02 2waqA1 GLY 817 H 0.05 0.40 -0.00 -0.55 8.43 8.33 2waqA1 GLY 817 HA2 0.03 0.07 0.47 -0.51 4.01 4.07 2waqA1 GLY 817 HA3 0.05 0.14 0.30 -0.51 4.01 3.99 2waqA1 TYR 818 H 0.17 0.24 -0.45 -0.55 8.29 7.70 2waqA1 TYR 818 HA -0.00 0.06 0.51 -0.75 4.56 4.38 2waqA1 TYR 818 HB2 -0.00 0.19 0.17 -0.04 3.06 3.38 2waqA1 TYR 818 HB3 -0.00 0.16 0.15 -0.04 2.98 3.25 2waqA1 TYR 818 HD2 -0.00 0.01 -0.03 -0.04 7.15 7.09 2waqA1 TYR 818 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.80 2waqA1 MET 819 H 0.10 0.34 -0.32 -0.55 8.47 8.05 2waqA1 MET 819 HA -0.01 0.05 0.75 -0.75 4.52 4.56 2waqA1 MET 819 HB2 0.09 0.03 0.05 -0.04 2.15 2.29 2waqA1 MET 819 HB3 0.05 0.09 0.09 -0.04 2.03 2.21 2waqA1 MET 819 HG2 0.01 -0.07 0.16 -0.04 2.63 2.70 2waqA1 MET 819 HG3 0.04 -0.02 0.06 -0.04 2.56 2.60 2waqA1 MET 819 HE3 0.02 0.00 -0.08 -0.04 2.10 2.00 2waqA1 GLN 820 H 0.02 0.28 -0.15 -0.55 8.47 8.07 2waqA1 GLN 820 HA 0.00 0.05 0.69 -0.75 4.36 4.35 2waqA1 GLN 820 HB2 0.02 0.03 0.14 -0.04 2.15 2.29 2waqA1 GLN 820 HB3 0.01 0.15 0.19 -0.04 2.02 2.33 2waqA1 GLN 820 HG2 0.01 0.03 0.04 -0.04 2.40 2.44 2waqA1 GLN 820 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.31 2waqA1 GLN 820 HE21 0.02 -0.03 0.06 -0.04 6.97 6.99 2waqA1 GLN 820 HE22 0.01 -0.08 0.18 -0.04 7.69 7.75 2waqA1 ARG 821 H -0.06 0.26 -0.34 -0.55 8.46 7.76 2waqA1 ARG 821 HA -0.05 0.12 0.48 -0.75 4.34 4.13 2waqA1 ARG 821 HB2 -0.08 0.12 0.12 -0.04 1.90 2.02 2waqA1 ARG 821 HB3 -0.19 0.11 0.06 -0.04 1.80 1.75 2waqA1 ARG 821 HG2 -0.08 -0.06 -0.01 -0.04 1.67 1.47 2waqA1 ARG 821 HG3 -0.05 0.02 0.04 -0.04 1.67 1.64 2waqA1 ARG 821 HD2 -0.09 0.02 0.02 -0.04 3.22 3.13 2waqA1 ARG 821 HD3 -0.14 -0.01 -0.02 -0.04 3.22 3.00 2waqA1 ARG 822 H -0.10 0.17 -0.24 -0.55 8.46 7.74 2waqA1 ARG 822 HA -0.10 0.11 0.38 -0.75 4.34 3.98 2waqA1 ARG 822 HB2 -0.07 0.04 0.16 -0.04 1.90 1.99 2waqA1 ARG 822 HB3 -0.05 -0.02 0.02 -0.04 1.80 1.70 2waqA1 ARG 822 HG2 -0.18 -0.01 0.04 -0.04 1.67 1.47 2waqA1 ARG 822 HG3 -0.27 0.22 0.13 -0.04 1.67 1.70 2waqA1 ARG 822 HD2 -0.06 -0.03 0.03 -0.04 3.22 3.13 2waqA1 ARG 822 HD3 -0.07 0.00 0.02 -0.04 3.22 3.13 2waqA1 LEU 823 H -0.03 0.30 -0.24 -0.55 8.37 7.86 2waqA1 LEU 823 HA -0.02 0.13 0.91 -0.75 4.35 4.62 2waqA1 LEU 823 HB2 0.00 -0.01 0.07 -0.04 1.64 1.67 2waqA1 LEU 823 HB3 -0.00 -0.00 0.07 -0.04 1.64 1.66 2waqA1 LEU 823 HG -0.01 0.15 0.11 -0.04 1.64 1.86 2waqA1 LEU 823 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 2waqA1 LEU 823 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 2waqA1 ILE 824 H -0.03 0.27 -0.30 -0.55 8.25 7.65 2waqA1 ILE 824 HA -0.01 0.10 0.63 -0.75 4.18 4.15 2waqA1 ILE 824 HB -0.02 0.27 0.18 -0.04 1.89 2.29 2waqA1 ILE 824 HG12 -0.02 -0.01 0.07 -0.04 1.49 1.49 2waqA1 ILE 824 HG13 -0.01 -0.04 0.09 -0.04 1.21 1.21 2waqA1 ILE 824 HG23 -0.02 0.03 -0.05 -0.04 0.93 0.84 2waqA1 ILE 824 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 2waqA1 ASN 825 H -0.03 0.22 -0.32 -0.55 8.53 7.85 2waqA1 ASN 825 HA -0.02 0.17 0.82 -0.75 4.76 4.98 2waqA1 ASN 825 HB2 -0.04 0.13 0.09 -0.04 2.88 3.01 2waqA1 ASN 825 HB3 -0.03 -0.04 0.02 -0.04 2.79 2.70 2waqA1 ASN 825 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.92 2waqA1 ASN 825 HD22 -0.04 0.09 -0.07 -0.04 7.74 7.68 2waqA1 ALA 826 H -0.02 0.03 -0.36 -0.55 8.40 7.51 2waqA1 ALA 826 HA -0.01 0.11 0.62 -0.75 4.34 4.31 2waqA1 ALA 826 HB3 -0.01 0.04 0.18 -0.04 1.41 1.57 2waqA1 LEU 827 H -0.00 0.36 -0.18 -0.55 8.37 8.00 2waqA1 LEU 827 HA 0.01 0.11 0.81 -0.75 4.35 4.53 2waqA1 LEU 827 HB2 0.01 0.25 0.13 -0.04 1.64 1.98 2waqA1 LEU 827 HB3 0.01 -0.01 0.16 -0.04 1.64 1.76 2waqA1 LEU 827 HG 0.02 -0.03 -0.02 -0.04 1.64 1.57 2waqA1 LEU 827 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2waqA1 LEU 827 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2waqA1 SER 828 H 0.01 0.15 -0.52 -0.55 8.46 7.55 2waqA1 SER 828 HA -0.01 0.13 0.25 -0.75 4.49 4.11 2waqA1 SER 828 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 2waqA1 SER 828 HB3 -0.01 0.35 0.18 -0.04 3.93 4.41 2waqA1 ASP 829 H 0.03 0.08 -0.17 -0.55 8.40 7.79 2waqA1 ASP 829 HA -0.03 0.20 0.42 -0.75 4.63 4.47 2waqA1 ASP 829 HB2 0.11 -0.01 0.04 -0.04 2.71 2.81 2waqA1 ASP 829 HB3 -0.04 -0.24 0.16 -0.04 2.70 2.53 2waqA1 LEU 830 H 0.01 0.20 -0.43 -0.55 8.37 7.61 2waqA1 LEU 830 HA 0.01 -0.08 0.31 -0.75 4.35 3.84 2waqA1 LEU 830 HB2 0.00 0.19 0.10 -0.04 1.64 1.89 2waqA1 LEU 830 HB3 0.01 -0.03 -0.11 -0.04 1.64 1.46 2waqA1 LEU 830 HG 0.03 -0.09 -0.03 -0.04 1.64 1.51 2waqA1 LEU 830 HD13 0.03 0.02 0.03 -0.04 0.93 0.96 2waqA1 LEU 830 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.75 2waqA1 ARG 831 H -0.03 0.52 0.35 -0.55 8.46 8.74 2waqA1 ARG 831 HA -0.09 0.17 0.88 -0.75 4.34 4.55 2waqA1 ARG 831 HB2 -0.10 -0.05 0.15 -0.04 1.90 1.86 2waqA1 ARG 831 HB3 -0.07 0.07 -0.08 -0.04 1.80 1.69 2waqA1 ARG 831 HG2 -0.06 0.00 -0.03 -0.04 1.67 1.55 2waqA1 ARG 831 HG3 -0.07 -0.04 -0.29 -0.04 1.67 1.23 2waqA1 ARG 831 HD2 -0.10 0.05 0.02 -0.04 3.22 3.15 2waqA1 ARG 831 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.08 2waqA1 ALA 832 H -0.16 0.13 0.18 -0.55 8.40 8.01 2waqA1 ALA 832 HA -0.11 0.23 0.86 -0.75 4.34 4.56 2waqA1 ALA 832 HB3 -0.23 0.00 0.10 -0.04 1.41 1.24 2waqA1 GLU 833 H -0.06 0.43 0.31 -0.55 8.60 8.73 2waqA1 GLU 833 HA -0.12 0.27 0.89 -0.75 4.29 4.57 2waqA1 GLU 833 HB2 0.01 -0.19 0.05 -0.04 2.09 1.93 2waqA1 GLU 833 HB3 0.05 -0.06 0.12 -0.04 1.99 2.06 2waqA1 GLU 833 HG2 -0.02 0.06 -0.22 -0.04 2.34 2.12 2waqA1 GLU 833 HG3 0.01 -0.03 -0.11 -0.04 2.34 2.17 2waqA1 TYR 834 H 0.14 0.19 0.16 -0.55 8.29 8.23 2waqA1 TYR 834 HA -0.01 0.14 0.36 -0.75 4.56 4.29 2waqA1 TYR 834 HB2 -0.01 -0.02 0.12 -0.04 3.06 3.11 2waqA1 TYR 834 HB3 -0.00 0.04 0.07 -0.04 2.98 3.04 2waqA1 TYR 834 HD2 -0.01 -0.01 0.07 -0.04 7.15 7.16 2waqA1 TYR 834 HE2 -0.02 0.02 0.02 -0.04 6.85 6.83 2waqA1 ASP 835 H 0.09 0.00 -0.29 -0.55 8.40 7.65 2waqA1 ASP 835 HA 0.07 0.27 0.84 -0.75 4.63 5.06 2waqA1 ASP 835 HB2 0.05 0.05 0.16 -0.04 2.71 2.93 2waqA1 ASP 835 HB3 0.06 0.01 0.00 -0.04 2.70 2.74 2waqA1 GLY 836 H 0.03 0.40 -0.28 -0.55 8.43 8.03 2waqA1 GLY 836 HA2 0.04 0.10 0.31 -0.51 4.01 3.95 2waqA1 GLY 836 HA3 0.06 0.09 0.45 -0.51 4.01 4.09 2waqA1 THR 837 H 0.03 -0.06 -0.16 -0.55 8.28 7.54 2waqA1 THR 837 HA 0.05 0.23 0.74 -0.75 4.39 4.66 2waqA1 THR 837 HB 0.03 -0.06 -0.07 -0.04 4.32 4.18 2waqA1 THR 837 HG23 0.04 0.01 -0.08 -0.04 1.22 1.14 2waqA1 VAL 838 H 0.05 0.47 0.23 -0.55 8.24 8.44 2waqA1 VAL 838 HA -0.00 0.34 0.90 -0.75 4.13 4.61 2waqA1 VAL 838 HB 0.08 -0.18 0.23 -0.04 2.12 2.21 2waqA1 VAL 838 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 2waqA1 VAL 838 HG23 0.17 0.02 -0.13 -0.04 0.95 0.96 2waqA1 ARG 839 H -0.00 0.50 0.11 -0.55 8.46 8.51 2waqA1 ARG 839 HA 0.03 0.31 1.04 -0.75 4.34 4.97 2waqA1 ARG 839 HB2 0.01 0.03 -0.03 -0.04 1.90 1.87 2waqA1 ARG 839 HB3 0.03 -0.01 -0.14 -0.04 1.80 1.63 2waqA1 ARG 839 HG2 0.03 -0.00 -0.26 -0.04 1.67 1.39 2waqA1 ARG 839 HG3 0.02 -0.16 -0.31 -0.04 1.67 1.18 2waqA1 ARG 839 HD2 0.03 0.02 -0.10 -0.04 3.22 3.12 2waqA1 ARG 839 HD3 0.03 0.09 -0.14 -0.04 3.22 3.16 2waqA1 SER 840 H 0.05 0.33 0.23 -0.55 8.46 8.52 2waqA1 SER 840 HA 0.02 0.23 0.47 -0.75 4.49 4.46 2waqA1 SER 840 HB2 0.16 0.02 0.03 -0.04 3.95 4.13 2waqA1 SER 840 HB3 0.09 0.10 0.08 -0.04 3.93 4.16 2waqA1 LEU 841 H -0.06 0.21 0.10 -0.55 8.37 8.08 2waqA1 LEU 841 HA -0.11 0.14 0.41 -0.75 4.35 4.04 2waqA1 LEU 841 HB2 -0.36 -0.05 0.13 -0.04 1.64 1.32 2waqA1 LEU 841 HB3 -0.26 0.02 0.20 -0.04 1.64 1.55 2waqA1 LEU 841 HG -0.09 0.38 0.20 -0.04 1.64 2.09 2waqA1 LEU 841 HD13 -0.10 -0.01 0.05 -0.04 0.93 0.83 2waqA1 LEU 841 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.78 2waqA1 TYR 842 H 0.09 -0.19 -0.88 -0.55 8.29 6.75 2waqA1 TYR 842 HA -0.00 0.26 0.83 -0.75 4.56 4.89 2waqA1 TYR 842 HB2 -0.01 -0.13 -0.02 -0.04 3.06 2.87 2waqA1 TYR 842 HB3 -0.01 0.05 0.02 -0.04 2.98 3.01 2waqA1 TYR 842 HD2 -0.01 -0.04 -0.03 -0.04 7.15 7.03 2waqA1 TYR 842 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 2waqA1 GLY 843 H 0.09 0.12 -0.03 -0.55 8.43 8.06 2waqA1 GLY 843 HA2 0.04 0.06 0.20 -0.51 4.01 3.80 2waqA1 GLY 843 HA3 0.05 0.22 0.78 -0.51 4.01 4.55 2waqA1 GLU 844 H 0.09 -0.07 0.04 -0.55 8.60 8.11 2waqA1 GLU 844 HA 0.04 0.13 0.55 -0.75 4.29 4.25 2waqA1 GLU 844 HB2 0.05 -0.07 0.08 -0.04 2.09 2.10 2waqA1 GLU 844 HB3 0.03 0.10 -0.00 -0.04 1.99 2.08 2waqA1 GLU 844 HG2 0.01 0.09 -0.05 -0.04 2.34 2.35 2waqA1 GLU 844 HG3 0.09 -0.12 -0.06 -0.04 2.34 2.21 2waqA1 VAL 845 H 0.03 0.18 0.17 -0.55 8.24 8.08 2waqA1 VAL 845 HA 0.03 0.09 0.66 -0.75 4.13 4.16 2waqA1 VAL 845 HB 0.03 0.00 0.13 -0.04 2.12 2.24 2waqA1 VAL 845 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.65 2waqA1 VAL 845 HG23 0.03 0.02 -0.04 -0.04 0.95 0.93 2waqA1 ILE 846 H 0.04 0.69 0.41 -0.55 8.25 8.84 2waqA1 ILE 846 HA 0.03 0.13 0.77 -0.75 4.18 4.36 2waqA1 ILE 846 HB 0.04 0.14 0.16 -0.04 1.89 2.19 2waqA1 ILE 846 HG12 0.03 0.01 -0.02 -0.04 1.49 1.48 2waqA1 ILE 846 HG13 0.03 0.01 -0.00 -0.04 1.21 1.21 2waqA1 ILE 846 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.80 2waqA1 ILE 846 HD13 0.03 -0.04 -0.22 -0.04 0.88 0.61 2waqA1 GLN 847 H 0.05 0.24 0.20 -0.55 8.47 8.41 2waqA1 GLN 847 HA 0.04 0.23 0.91 -0.75 4.36 4.78 2waqA1 GLN 847 HB2 0.10 -0.10 0.05 -0.04 2.15 2.17 2waqA1 GLN 847 HB3 0.08 0.27 -0.26 -0.04 2.02 2.06 2waqA1 GLN 847 HG2 0.03 0.09 0.00 -0.04 2.40 2.48 2waqA1 GLN 847 HG3 0.06 -0.00 -0.29 -0.04 2.39 2.11 2waqA1 GLN 847 HE21 -0.08 -0.07 0.09 -0.04 6.97 6.87 2waqA1 GLN 847 HE22 -0.01 0.09 0.03 -0.04 7.69 7.76 2waqA1 VAL 848 H 0.03 0.23 -0.01 -0.55 8.24 7.95 2waqA1 VAL 848 HA 0.04 0.03 0.70 -0.75 4.13 4.15 2waqA1 VAL 848 HB 0.03 0.03 0.21 -0.04 2.12 2.34 2waqA1 VAL 848 HG13 0.03 0.01 -0.03 -0.04 0.97 0.93 2waqA1 VAL 848 HG23 0.03 0.00 -0.02 -0.04 0.95 0.92 2waqA1 ALA 849 H 0.06 0.23 -0.08 -0.55 8.40 8.06 2waqA1 ALA 849 HA 0.07 0.11 0.38 -0.75 4.34 4.14 2waqA1 ALA 849 HB3 0.04 0.07 0.13 -0.04 1.41 1.61 2waqA1 TYR 850 H 0.18 0.26 0.10 -0.55 8.29 8.28 2waqA1 TYR 850 HA 0.02 -0.00 0.44 -0.75 4.56 4.26 2waqA1 TYR 850 HB2 0.02 0.01 -0.04 -0.04 3.06 3.00 2waqA1 TYR 850 HB3 0.03 0.06 0.08 -0.04 2.98 3.11 2waqA1 TYR 850 HD2 0.05 0.06 -0.14 -0.04 7.15 7.09 2waqA1 TYR 850 HE2 0.14 0.01 -0.05 -0.04 6.85 6.91 2waqA1 GLY 851 H -0.26 0.16 0.14 -0.55 8.43 7.92 2waqA1 GLY 851 HA2 -0.27 0.05 0.31 -0.51 4.01 3.59 2waqA1 GLY 851 HA3 -0.59 0.08 0.29 -0.51 4.01 3.28 2waqA1 ASP 852 H -0.07 0.25 -0.40 -0.55 8.40 7.64 2waqA1 ASP 852 HA -0.02 0.06 0.26 -0.75 4.63 4.19 2waqA1 ASP 852 HB2 -0.04 0.15 -0.02 -0.04 2.71 2.76 2waqA1 ASP 852 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 2waqA1 ASP 853 H -0.04 0.66 0.11 -0.55 8.40 8.57 2waqA1 ASP 853 HA 0.02 0.04 0.45 -0.75 4.63 4.39 2waqA1 ASP 853 HB2 -0.01 0.18 0.22 -0.04 2.71 3.05 2waqA1 ASP 853 HB3 0.04 -0.23 0.03 -0.04 2.70 2.49 2waqA1 GLY 854 H 0.01 0.36 -0.16 -0.55 8.43 8.10 2waqA1 GLY 854 HA2 0.14 -0.02 0.34 -0.51 4.01 3.96 2waqA1 GLY 854 HA3 0.10 0.14 0.69 -0.51 4.01 4.42 2waqA1 VAL 855 H 0.10 0.03 -0.18 -0.55 8.24 7.64 2waqA1 VAL 855 HA 0.21 0.04 0.23 -0.75 4.13 3.86 2waqA1 VAL 855 HB 0.09 -0.04 -0.04 -0.04 2.12 2.09 2waqA1 VAL 855 HG13 0.14 0.00 -0.33 -0.04 0.97 0.74 2waqA1 VAL 855 HG23 0.10 -0.00 -0.05 -0.04 0.95 0.96 2waqA1 PHE 856 H 0.34 0.11 0.12 -0.55 8.34 8.36 2waqA1 PHE 856 HA 0.15 0.23 0.72 -0.75 4.62 4.97 2waqA1 PHE 856 HB2 -0.04 0.07 0.12 -0.04 3.15 3.25 2waqA1 PHE 856 HB3 -0.46 -0.08 0.16 -0.04 3.06 2.64 2waqA1 PHE 856 HD2 -0.75 0.02 0.03 -0.04 7.28 6.53 2waqA1 PHE 856 HE2 -0.20 0.05 0.01 -0.04 7.38 7.20 2waqA1 PHE 856 HZ -0.16 0.03 0.02 -0.04 7.32 7.17 2waqA1 PRO 857 HA -0.13 -0.02 0.15 -0.51 4.44 3.93 2waqA1 PRO 857 HB2 -0.30 0.18 -0.34 -0.04 2.28 1.78 2waqA1 PRO 857 HB3 -0.13 0.00 -0.02 -0.04 2.02 1.83 2waqA1 PRO 857 HG2 -0.55 0.16 0.10 -0.04 2.03 1.69 2waqA1 PRO 857 HG3 -0.10 0.04 0.07 -0.04 2.03 1.99 2waqA1 PRO 857 HD2 0.05 0.05 0.26 -0.04 3.68 4.00 2waqA1 PRO 857 HD3 0.03 0.21 0.17 -0.04 3.65 4.03 2waqA1 MET 858 H -1.22 0.04 -0.45 -0.55 8.47 6.29 2waqA1 MET 858 HA -0.32 0.34 0.28 -0.75 4.52 4.06 2waqA1 MET 858 HB2 -0.58 -0.07 -0.03 -0.04 2.15 1.42 2waqA1 MET 858 HB3 -0.62 -0.08 -0.04 -0.04 2.03 1.25 2waqA1 MET 858 HG2 -0.01 -0.03 -0.24 -0.04 2.63 2.30 2waqA1 MET 858 HG3 -0.14 0.20 -0.36 -0.04 2.56 2.22 2waqA1 MET 858 HE3 0.08 0.03 0.01 -0.04 2.10 2.18 2waqA1 TYR 859 H -0.30 0.31 -0.13 -0.55 8.29 7.62 2waqA1 TYR 859 HA 0.05 0.18 0.66 -0.75 4.56 4.70 2waqA1 TYR 859 HB2 0.11 -0.05 0.03 -0.04 3.06 3.11 2waqA1 TYR 859 HB3 0.09 -0.01 0.14 -0.04 2.98 3.15 2waqA1 TYR 859 HD2 0.13 0.01 -0.07 -0.04 7.15 7.18 2waqA1 TYR 859 HE2 0.07 0.03 -0.01 -0.04 6.85 6.90 2waqA1 SER 860 H -0.01 0.20 -0.65 -0.55 8.46 7.46 2waqA1 SER 860 HA 0.12 0.10 0.67 -0.75 4.49 4.62 2waqA1 SER 860 HB2 0.08 -0.18 -0.19 -0.04 3.95 3.62 2waqA1 SER 860 HB3 0.06 -0.00 -0.30 -0.04 3.93 3.64 2waqA1 ALA 861 H 0.10 -0.03 0.05 -0.55 8.40 7.97 2waqA1 ALA 861 HA 0.12 0.30 0.81 -0.75 4.34 4.82 2waqA1 ALA 861 HB3 0.10 -0.04 0.10 -0.04 1.41 1.54 2waqA1 HIS 862 H 0.16 -0.00 0.13 -0.55 8.41 8.15 2waqA1 HIS 862 HA 0.04 0.13 0.47 -0.75 4.63 4.52 2waqA1 HIS 862 HB2 0.05 -0.13 0.10 -0.04 3.26 3.25 2waqA1 HIS 862 HB3 0.03 0.03 0.04 -0.04 3.20 3.26 2waqA1 HIS 862 HD2 0.07 -0.13 -0.25 -0.04 6.97 6.61 2waqA1 HIS 862 HE1 -0.06 -0.01 -0.05 -0.04 7.75 7.59 2waqA1 GLY 863 H 0.17 0.09 0.16 -0.55 8.43 8.31 2waqA1 GLY 863 HA2 0.07 0.25 0.86 -0.51 4.01 4.68 2waqA1 GLY 863 HA3 0.08 0.08 0.27 -0.51 4.01 3.92 2waqA1 LYS 864 H 0.06 0.17 0.11 -0.55 8.42 8.20 2waqA1 LYS 864 HA 0.08 -0.01 0.35 -0.75 4.32 3.99 2waqA1 LYS 864 HB2 0.06 0.05 0.03 -0.04 1.87 1.97 2waqA1 LYS 864 HB3 0.06 -0.02 0.11 -0.04 1.79 1.91 2waqA1 LYS 864 HG2 0.04 -0.02 0.14 -0.04 1.46 1.59 2waqA1 LYS 864 HG3 0.04 0.03 0.22 -0.04 1.46 1.71 2waqA1 LYS 864 HD2 0.04 0.01 0.02 -0.04 1.69 1.71 2waqA1 LYS 864 HD3 0.04 0.03 0.05 -0.04 1.68 1.77 2waqA1 LYS 864 HE2 0.03 -0.00 0.06 -0.04 2.99 3.03 2waqA1 LYS 864 HE3 0.03 -0.02 0.06 -0.04 2.99 3.02 2waqA1 THR 865 H 0.10 0.11 0.22 -0.55 8.28 8.15 2waqA1 THR 865 HA 0.08 -0.02 0.41 -0.75 4.39 4.11 2waqA1 THR 865 HB 0.04 0.16 0.24 -0.04 4.32 4.73 2waqA1 THR 865 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 2waqA1 VAL 866 H 0.12 0.15 0.10 -0.55 8.24 8.06 2waqA1 VAL 866 HA 0.09 0.12 0.57 -0.75 4.13 4.15 2waqA1 VAL 866 HB 0.10 -0.02 0.22 -0.04 2.12 2.38 2waqA1 VAL 866 HG13 0.12 -0.02 -0.05 -0.04 0.97 0.98 2waqA1 VAL 866 HG23 0.35 0.02 0.07 -0.04 0.95 1.35 2waqA1 ASP 867 H 0.03 0.33 0.24 -0.55 8.40 8.45 2waqA1 ASP 867 HA 0.01 0.04 0.21 -0.75 4.63 4.14 2waqA1 ASP 867 HB2 0.01 -0.01 0.14 -0.04 2.71 2.82 2waqA1 ASP 867 HB3 0.01 0.00 0.06 -0.04 2.70 2.73 2waqA1 VAL 868 H -0.02 0.09 -0.35 -0.55 8.24 7.41 2waqA1 VAL 868 HA -0.01 0.15 0.61 -0.75 4.13 4.13 2waqA1 VAL 868 HB -0.15 0.06 0.03 -0.04 2.12 2.02 2waqA1 VAL 868 HG13 -0.07 0.01 0.08 -0.04 0.97 0.95 2waqA1 VAL 868 HG23 -0.02 -0.00 -0.01 -0.04 0.95 0.88 2waqA1 ASN 869 H -0.07 0.53 -0.24 -0.55 8.53 8.20 2waqA1 ASN 869 HA -0.24 0.27 1.02 -0.75 4.76 5.05 2waqA1 ASN 869 HB2 -0.30 -0.04 0.00 -0.04 2.88 2.50 2waqA1 ASN 869 HB3 -0.28 0.04 0.12 -0.04 2.79 2.63 2waqA1 ASN 869 HD21 -1.26 0.05 -0.06 -0.04 7.03 5.73 2waqA1 ASN 869 HD22 -0.64 -0.03 -0.08 -0.04 7.74 6.95 2waqA1 ARG 870 H -0.06 0.25 0.10 -0.55 8.46 8.19 2waqA1 ARG 870 HA -0.06 0.16 0.55 -0.75 4.34 4.23 2waqA1 ARG 870 HB2 -0.01 0.03 0.09 -0.04 1.90 1.96 2waqA1 ARG 870 HB3 -0.01 0.03 0.04 -0.04 1.80 1.81 2waqA1 ARG 870 HG2 -0.03 0.06 0.05 -0.04 1.67 1.71 2waqA1 ARG 870 HG3 -0.06 -0.02 0.03 -0.04 1.67 1.57 2waqA1 ARG 870 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 2waqA1 ARG 870 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2waqA1 ILE 871 H 0.04 0.18 -0.24 -0.55 8.25 7.68 2waqA1 ILE 871 HA 0.03 0.07 0.59 -0.75 4.18 4.11 2waqA1 ILE 871 HB 0.05 0.04 0.07 -0.04 1.89 2.01 2waqA1 ILE 871 HG12 0.05 0.01 -0.15 -0.04 1.49 1.36 2waqA1 ILE 871 HG13 0.01 -0.06 0.08 -0.04 1.21 1.20 2waqA1 ILE 871 HG23 0.22 0.02 -0.12 -0.04 0.93 1.01 2waqA1 ILE 871 HD13 0.03 0.01 -0.00 -0.04 0.88 0.87 2waqA1 PHE 872 H 0.24 0.11 -0.53 -0.55 8.34 7.62 2waqA1 PHE 872 HA -0.01 0.01 0.39 -0.75 4.62 4.26 2waqA1 PHE 872 HB2 -0.16 0.05 0.22 -0.04 3.15 3.23 2waqA1 PHE 872 HB3 -0.12 0.06 0.06 -0.04 3.06 3.02 2waqA1 PHE 872 HD2 -0.02 -0.09 -0.07 -0.04 7.28 7.06 2waqA1 PHE 872 HE2 -0.05 -0.03 0.00 -0.04 7.38 7.26 2waqA1 PHE 872 HZ -0.10 -0.02 0.00 -0.04 7.32 7.16 2waqA1 GLU 873 H 0.03 -0.01 -0.46 -0.55 8.60 7.60 2waqA1 GLU 873 HA -0.02 0.13 0.76 -0.75 4.29 4.41 2waqA1 GLU 873 HB2 -0.02 0.01 0.29 -0.04 2.09 2.32 2waqA1 GLU 873 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.99 2waqA1 GLU 873 HG2 -0.14 0.05 0.03 -0.04 2.34 2.24 2waqA1 GLU 873 HG3 -0.16 -0.04 -0.07 -0.04 2.34 2.02 2waqA1 ARG 874 H 0.03 0.31 0.07 -0.55 8.46 8.32 2waqA1 ARG 874 HA 0.13 0.20 0.78 -0.75 4.34 4.70 2waqA1 ARG 874 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 2waqA1 ARG 874 HB3 -0.03 -0.04 0.09 -0.04 1.80 1.77 2waqA1 ARG 874 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 2waqA1 ARG 874 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.60 2waqA1 ARG 874 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 2waqA1 ARG 874 HD3 0.07 0.09 0.02 -0.04 3.22 3.36 2waqA1 VAL 875 H 0.05 0.32 -0.02 -0.55 8.24 8.03 2waqA1 VAL 875 HA 0.12 0.15 0.80 -0.75 4.13 4.45 2waqA1 VAL 875 HB -0.04 0.18 0.16 -0.04 2.12 2.37 2waqA1 VAL 875 HG13 -0.02 -0.14 0.11 -0.04 0.97 0.88 2waqA1 VAL 875 HG23 -0.05 -0.00 -0.01 -0.04 0.95 0.85 2waqA1 VAL 876 H 0.02 0.13 0.11 -0.55 8.24 7.95 2waqA1 VAL 876 HA -0.16 -0.18 0.42 -0.75 4.13 3.45 2waqA1 VAL 876 HB -0.70 0.03 -0.26 -0.04 2.12 1.15 2waqA1 VAL 876 HG13 -0.14 0.12 -0.10 -0.04 0.97 0.81 2waqA1 VAL 876 HG23 -1.26 0.00 0.03 -0.04 0.95 -0.31 2waqA1 GLY 877 H 0.20 0.77 -0.66 -0.55 8.43 8.20 2waqA1 GLY 877 HA2 -0.17 0.09 0.58 -0.51 4.01 4.01 2waqA1 GLY 877 HA3 -0.43 0.09 0.22 -0.51 4.01 3.39 2waqA1 TRP 878 H 0.36 -0.25 -0.60 -0.55 7.97 6.94 2waqA1 TRP 878 HA -0.01 0.24 0.70 -0.75 4.62 4.80 2waqA1 TRP 878 HB2 -0.04 -0.09 -0.05 -0.04 3.23 3.00 2waqA1 TRP 878 HB3 -0.03 0.02 0.01 -0.04 3.23 3.19 2waqA1 TRP 878 HD1 -0.01 -0.02 -0.01 -0.04 7.22 7.14 2waqA1 TRP 878 HE1 -0.00 -0.01 -0.03 -0.04 10.20 10.11 2waqA1 TRP 878 HE3 -0.04 -0.26 -0.27 -0.04 7.59 6.98 2waqA1 TRP 878 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.37 2waqA1 TRP 878 HZ3 -0.02 0.16 -0.16 -0.04 7.13 7.08 2waqA1 TRP 878 HH2 0.00 0.02 0.01 -0.04 7.19 7.19 2waqA1 LYS 879 H 0.09 -0.24 -0.24 -0.55 8.42 7.47 2waqA1 LYS 879 HA 0.01 0.27 0.69 -0.75 4.32 4.54 2waqA1 LYS 879 HB2 -0.08 -0.15 0.11 -0.04 1.87 1.71 2waqA1 LYS 879 HB3 -0.08 0.06 0.07 -0.04 1.79 1.80 2waqA1 LYS 879 HG2 0.02 0.11 -0.08 -0.04 1.46 1.46 2waqA1 LYS 879 HG3 0.07 -0.08 -0.33 -0.04 1.46 1.08 2waqA1 LYS 879 HD2 -0.03 -0.07 0.00 -0.04 1.69 1.55 2waqA1 LYS 879 HD3 -0.03 0.03 -0.00 -0.04 1.68 1.64 2waqA1 LYS 879 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.95 2waqA1 LYS 879 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89