============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 21 0.840 -1.670 -2.304 85.662 -99.200 -91.000 HIS 27 0.900 7.660 4.232 88.711 -99.200 -91.000 PHE 34 1.000 0.511 1.215 93.954 -99.200 -91.000 PHE 44 1.000 -8.693 -8.728 85.609 -99.200 -91.000 TRP 68 1.040 -1.202 -15.221 72.948 -99.200 -91.000 TRP6 68 1.020 -1.116 -13.109 74.017 -99.200 -91.000 TYR 72 0.840 -7.940 -10.011 71.223 -99.200 -91.000 TRP 73 1.040 0.486 -4.941 68.529 -99.200 -91.000 TRP6 73 1.020 1.240 -4.545 66.323 -99.200 -91.000 TYR 78 0.840 0.765 0.586 64.099 -99.200 -91.000 PHE 95 1.000 16.239 5.719 50.726 -99.200 -91.000 HIS 99 0.900 24.711 17.985 42.984 -99.200 -91.000 PHE 100 1.000 18.811 12.722 42.232 -99.200 -91.000 PHE 109 1.000 18.565 7.584 44.178 -99.200 -91.000 TYR 120 0.840 14.235 -7.025 49.856 -99.200 -91.000 HIS 127 0.900 8.740 -18.625 49.488 -99.200 -91.000 TYR 144 0.840 12.232 -9.773 55.988 -99.200 -91.000 TYR 145 0.840 7.232 -14.415 52.496 -99.200 -91.000 PHE 148 1.000 8.468 -4.963 48.089 -99.200 -91.000 TYR 151 0.840 -4.877 0.737 49.680 -99.200 -91.000 HIS 156 0.900 -18.107 6.253 60.652 -99.200 -91.000 HIS 174 0.900 -0.128 -2.256 39.028 -99.200 -91.000 PHE 183 1.000 -1.687 9.644 42.935 -99.200 -91.000 PHE 184 1.000 1.184 9.905 34.679 -99.200 -91.000 PHE 192 1.000 7.263 -16.421 35.401 -99.200 -91.000 PHE 201 1.000 16.861 7.999 31.694 -99.200 -91.000 TRP 232 1.040 -8.359 7.405 52.487 -99.200 -91.000 TRP6 232 1.020 -9.221 8.032 50.375 -99.200 -91.000 HIS 273 0.900 14.965 22.847 56.568 -99.200 -91.000 HIS 280 0.900 5.356 17.706 56.955 -99.200 -91.000 TYR 284 0.840 -2.603 21.295 46.869 -99.200 -91.000 TRP 292 1.040 -3.346 5.908 47.737 -99.200 -91.000 TRP6 292 1.020 -4.881 7.170 46.451 -99.200 -91.000 TYR 293 0.840 0.689 10.172 53.520 -99.200 -91.000 PHE 299 1.000 10.851 2.068 48.126 -99.200 -91.000 HIS 313 0.900 5.099 0.937 62.531 -99.200 -91.000 PHE 316 1.000 6.500 -2.975 56.081 -99.200 -91.000 HIS 327 0.900 18.794 -6.757 48.744 -99.200 -91.000 HIS 331 0.900 20.138 -4.170 42.775 -99.200 -91.000 TRP 353 1.040 -7.682 10.285 40.240 -99.200 -91.000 TRP6 353 1.020 -8.037 8.431 41.665 -99.200 -91.000 HIS 362 0.900 -15.405 14.627 51.220 -99.200 -91.000 PHE 379 1.000 12.290 14.981 62.779 -99.200 -91.000 TYR 382 0.840 22.070 16.349 69.915 -99.200 -91.000 PHE 384 1.000 26.363 12.328 72.985 -99.200 -91.000 TYR 387 0.840 28.951 8.864 75.334 -99.200 -91.000 PHE 391 1.000 32.107 6.322 77.789 -99.200 -91.000 PHE 402 1.000 25.335 5.079 78.606 -99.200 -91.000 PHE 411 1.000 8.908 13.393 79.718 -99.200 -91.000 TYR 412 0.840 12.541 13.521 87.589 -99.200 -91.000 HIS 415 0.900 9.049 18.065 79.489 -99.200 -91.000 TYR 422 0.840 5.474 1.129 72.269 -99.200 -91.000 PHE 430 1.000 7.889 -15.965 71.542 -99.200 -91.000 PHE 448 1.000 20.918 7.985 86.433 -99.200 -91.000 HIS 455 0.900 20.980 20.793 91.028 -99.200 -91.000 TYR 478 0.840 9.188 -3.949 81.268 -99.200 -91.000 HIS 491 0.900 -1.120 -11.981 80.524 -99.200 -91.000 PHE 510 1.000 -8.505 -5.155 81.475 -99.200 -91.000 TYR 515 0.840 -5.524 -1.001 80.713 -99.200 -91.000 PHE 521 1.000 2.525 3.371 75.859 -99.200 -91.000 PHE 535 1.000 17.563 11.097 59.124 -99.200 -91.000 TYR 538 0.840 9.200 6.784 65.837 -99.200 -91.000 TYR 546 0.840 9.383 15.802 74.270 -99.200 -91.000 TYR 550 0.840 17.280 4.642 70.991 -99.200 -91.000 PHE 559 1.000 19.801 10.299 71.140 -99.200 -91.000 PHE 564 1.000 1.885 15.871 67.814 -99.200 -91.000 HIS 565 0.900 6.401 23.707 66.348 -99.200 -91.000 PHE 575 1.000 13.340 14.194 75.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fy3A1 SER 8 HA -0.01 0.06 0.21 -0.75 4.49 4.00 2fy3A1 SER 8 HB2 -0.02 0.01 0.04 -0.04 3.95 3.93 2fy3A1 SER 8 HB3 -0.01 0.03 0.07 -0.04 3.93 3.97 2fy3A1 GLU 9 H -0.03 0.12 0.06 -0.55 8.60 8.20 2fy3A1 GLU 9 HA -0.04 -0.03 0.33 -0.75 4.29 3.80 2fy3A1 GLU 9 HB2 -0.02 -0.03 -0.11 -0.04 2.09 1.89 2fy3A1 GLU 9 HB3 -0.01 0.16 -0.04 -0.04 1.99 2.06 2fy3A1 GLU 9 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2fy3A1 GLU 9 HG3 -0.02 -0.01 0.17 -0.04 2.34 2.44 2fy3A1 GLU 10 H -0.02 0.17 -1.30 -0.55 8.60 6.90 2fy3A1 GLU 10 HA -0.02 0.02 0.78 -0.75 4.29 4.32 2fy3A1 GLU 10 HB2 -0.00 0.10 0.04 -0.04 2.09 2.18 2fy3A1 GLU 10 HB3 -0.00 0.00 0.01 -0.04 1.99 1.96 2fy3A1 GLU 10 HG2 -0.01 0.01 -0.31 -0.04 2.34 1.99 2fy3A1 GLU 10 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.24 2fy3A1 SER 11 H -0.01 0.08 0.10 -0.55 8.46 8.09 2fy3A1 SER 11 HA -0.01 -0.04 0.35 -0.75 4.49 4.03 2fy3A1 SER 11 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.04 2fy3A1 SER 11 HB3 0.01 0.09 0.11 -0.04 3.93 4.10 2fy3A1 GLY 12 H -0.00 0.06 0.19 -0.55 8.43 8.13 2fy3A1 GLY 12 HA2 0.01 0.22 0.78 -0.51 4.01 4.50 2fy3A1 GLY 12 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 2fy3A1 LEU 13 H 0.01 -0.15 -0.10 -0.55 8.37 7.57 2fy3A1 LEU 13 HA -0.01 0.15 0.52 -0.75 4.35 4.26 2fy3A1 LEU 13 HB2 0.01 -0.15 -0.01 -0.04 1.64 1.45 2fy3A1 LEU 13 HB3 -0.02 0.30 0.04 -0.04 1.64 1.92 2fy3A1 LEU 13 HG -0.00 -0.18 -0.02 -0.04 1.64 1.40 2fy3A1 LEU 13 HD13 -0.00 -0.00 -0.20 -0.04 0.93 0.68 2fy3A1 LEU 13 HD23 -0.03 0.07 -0.18 -0.04 0.89 0.70 2fy3A1 PRO 14 HA 0.10 0.06 0.51 -0.51 4.44 4.59 2fy3A1 PRO 14 HB2 0.34 0.04 -0.04 -0.04 2.28 2.58 2fy3A1 PRO 14 HB3 0.17 -0.00 0.11 -0.04 2.02 2.26 2fy3A1 PRO 14 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 2fy3A1 PRO 14 HG3 0.03 0.03 0.10 -0.04 2.03 2.15 2fy3A1 PRO 14 HD2 -0.10 0.44 0.32 -0.04 3.68 4.31 2fy3A1 PRO 14 HD3 -0.03 0.07 0.30 -0.04 3.65 3.95 2fy3A1 LYS 15 H 0.13 0.10 0.18 -0.55 8.42 8.27 2fy3A1 LYS 15 HA 0.12 0.07 0.70 -0.75 4.32 4.45 2fy3A1 LYS 15 HB2 0.10 -0.08 0.11 -0.04 1.87 1.96 2fy3A1 LYS 15 HB3 0.12 0.07 0.06 -0.04 1.79 1.99 2fy3A1 LYS 15 HG2 0.07 0.12 0.17 -0.04 1.46 1.78 2fy3A1 LYS 15 HG3 0.07 -0.06 0.08 -0.04 1.46 1.51 2fy3A1 LYS 15 HD2 0.07 -0.13 0.04 -0.04 1.69 1.64 2fy3A1 LYS 15 HD3 0.10 0.17 0.10 -0.04 1.68 2.01 2fy3A1 LYS 15 HE2 0.05 -0.10 0.09 -0.04 2.99 2.99 2fy3A1 LYS 15 HE3 0.04 -0.13 0.04 -0.04 2.99 2.91 2fy3A1 LEU 16 H -0.01 0.12 0.21 -0.55 8.37 8.14 2fy3A1 LEU 16 HA -0.89 0.09 0.39 -0.75 4.35 3.18 2fy3A1 LEU 16 HB2 -0.30 0.01 0.14 -0.04 1.64 1.45 2fy3A1 LEU 16 HB3 -0.44 -0.15 0.14 -0.04 1.64 1.14 2fy3A1 LEU 16 HG -0.08 0.27 -0.10 -0.04 1.64 1.68 2fy3A1 LEU 16 HD13 -0.45 0.00 0.04 -0.04 0.93 0.49 2fy3A1 LEU 16 HD23 -1.14 -0.07 -0.04 -0.04 0.89 -0.40 2fy3A1 PRO 17 HA 0.02 0.07 0.59 -0.51 4.44 4.60 2fy3A1 PRO 17 HB2 -0.06 -0.00 -0.07 -0.04 2.28 2.10 2fy3A1 PRO 17 HB3 -0.05 0.01 0.07 -0.04 2.02 2.01 2fy3A1 PRO 17 HG2 -0.19 0.16 0.08 -0.04 2.03 2.04 2fy3A1 PRO 17 HG3 -0.20 0.09 0.05 -0.04 2.03 1.93 2fy3A1 PRO 17 HD2 -0.93 -0.03 0.21 -0.04 3.68 2.88 2fy3A1 PRO 17 HD3 -1.70 0.18 0.17 -0.04 3.65 2.26 2fy3A1 VAL 18 H -0.10 0.15 0.11 -0.55 8.24 7.85 2fy3A1 VAL 18 HA -0.46 0.16 0.83 -0.75 4.13 3.91 2fy3A1 VAL 18 HB -0.28 -0.05 0.16 -0.04 2.12 1.91 2fy3A1 VAL 18 HG13 -0.52 0.02 -0.13 -0.04 0.97 0.30 2fy3A1 VAL 18 HG23 -0.85 0.01 -0.11 -0.04 0.95 -0.04 2fy3A1 PRO 19 HA -0.07 0.09 0.45 -0.51 4.44 4.39 2fy3A1 PRO 19 HB2 0.06 -0.02 0.02 -0.04 2.28 2.30 2fy3A1 PRO 19 HB3 -0.01 0.08 0.14 -0.04 2.02 2.19 2fy3A1 PRO 19 HG2 -0.12 -0.11 0.01 -0.04 2.03 1.76 2fy3A1 PRO 19 HG3 0.03 0.15 0.02 -0.04 2.03 2.19 2fy3A1 PRO 19 HD2 -0.90 -0.04 0.17 -0.04 3.68 2.87 2fy3A1 PRO 19 HD3 -0.10 0.41 0.17 -0.04 3.65 4.09 2fy3A1 PRO 20 HA 0.01 0.09 0.50 -0.51 4.44 4.53 2fy3A1 PRO 20 HB2 0.03 -0.15 0.05 -0.04 2.28 2.17 2fy3A1 PRO 20 HB3 0.00 0.11 0.15 -0.04 2.02 2.24 2fy3A1 PRO 20 HG2 0.04 -0.12 0.13 -0.04 2.03 2.04 2fy3A1 PRO 20 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 2fy3A1 PRO 20 HD2 0.01 0.14 0.24 -0.04 3.68 4.03 2fy3A1 PRO 20 HD3 -0.01 0.21 0.20 -0.04 3.65 4.00 2fy3A1 LEU 21 H 0.05 0.17 0.18 -0.55 8.37 8.23 2fy3A1 LEU 21 HA 0.12 0.14 0.37 -0.75 4.35 4.23 2fy3A1 LEU 21 HB2 0.02 0.08 0.13 -0.04 1.64 1.83 2fy3A1 LEU 21 HB3 0.00 -0.06 0.14 -0.04 1.64 1.68 2fy3A1 LEU 21 HG -0.01 -0.02 -0.26 -0.04 1.64 1.31 2fy3A1 LEU 21 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.85 2fy3A1 LEU 21 HD23 -0.12 0.02 -0.20 -0.04 0.89 0.55 2fy3A1 GLN 22 H 0.03 0.13 -0.06 -0.55 8.47 8.01 2fy3A1 GLN 22 HA 0.04 0.08 0.39 -0.75 4.36 4.12 2fy3A1 GLN 22 HB2 0.02 0.00 0.02 -0.04 2.15 2.16 2fy3A1 GLN 22 HB3 0.03 0.04 0.01 -0.04 2.02 2.06 2fy3A1 GLN 22 HG2 0.01 -0.05 0.06 -0.04 2.40 2.38 2fy3A1 GLN 22 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 2fy3A1 GLN 22 HE21 -0.02 0.21 0.05 -0.04 6.97 7.17 2fy3A1 GLN 22 HE22 -0.02 -0.08 -0.00 -0.04 7.69 7.54 2fy3A1 GLN 23 H 0.06 0.13 -0.42 -0.55 8.47 7.69 2fy3A1 GLN 23 HA 0.05 0.05 0.41 -0.75 4.36 4.12 2fy3A1 GLN 23 HB2 0.04 -0.05 0.08 -0.04 2.15 2.18 2fy3A1 GLN 23 HB3 0.07 0.21 0.10 -0.04 2.02 2.35 2fy3A1 GLN 23 HG2 0.05 0.04 -0.22 -0.04 2.40 2.23 2fy3A1 GLN 23 HG3 0.03 -0.05 0.03 -0.04 2.39 2.36 2fy3A1 GLN 23 HE21 0.02 -0.01 0.08 -0.04 6.97 7.01 2fy3A1 GLN 23 HE22 0.03 0.18 0.04 -0.04 7.69 7.90 2fy3A1 THR 24 H 0.12 0.47 -0.16 -0.55 8.28 8.16 2fy3A1 THR 24 HA 0.13 0.06 0.36 -0.75 4.39 4.19 2fy3A1 THR 24 HB 0.01 0.10 0.09 -0.04 4.32 4.49 2fy3A1 THR 24 HG23 0.00 -0.04 -0.13 -0.04 1.22 1.00 2fy3A1 LEU 25 H 0.08 0.55 -0.07 -0.55 8.37 8.38 2fy3A1 LEU 25 HA 0.17 0.02 0.40 -0.75 4.35 4.19 2fy3A1 LEU 25 HB2 0.08 0.04 0.06 -0.04 1.64 1.79 2fy3A1 LEU 25 HB3 0.11 -0.03 -0.02 -0.04 1.64 1.66 2fy3A1 LEU 25 HG 0.06 0.23 0.04 -0.04 1.64 1.93 2fy3A1 LEU 25 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 2fy3A1 LEU 25 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.90 2fy3A1 ALA 26 H 0.09 0.54 -0.24 -0.55 8.40 8.24 2fy3A1 ALA 26 HA 0.09 0.01 0.46 -0.75 4.34 4.14 2fy3A1 ALA 26 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 2fy3A1 THR 27 H 0.11 0.58 -0.12 -0.55 8.28 8.30 2fy3A1 THR 27 HA 0.11 0.01 0.42 -0.75 4.39 4.18 2fy3A1 THR 27 HB 0.13 0.09 0.16 -0.04 4.32 4.65 2fy3A1 THR 27 HG23 0.12 -0.02 -0.09 -0.04 1.22 1.18 2fy3A1 TYR 28 H 0.26 0.72 -0.14 -0.55 8.29 8.58 2fy3A1 TYR 28 HA 0.15 -0.02 0.34 -0.75 4.56 4.27 2fy3A1 TYR 28 HB2 0.11 -0.00 0.07 -0.04 3.06 3.20 2fy3A1 TYR 28 HB3 0.08 0.12 0.19 -0.04 2.98 3.32 2fy3A1 TYR 28 HD2 0.08 0.00 -0.02 -0.04 7.15 7.17 2fy3A1 TYR 28 HE2 0.04 0.02 -0.08 -0.04 6.85 6.79 2fy3A1 LEU 29 H 0.11 0.55 -0.13 -0.55 8.37 8.36 2fy3A1 LEU 29 HA -0.18 -0.03 0.34 -0.75 4.35 3.73 2fy3A1 LEU 29 HB2 0.09 0.13 0.12 -0.04 1.64 1.94 2fy3A1 LEU 29 HB3 0.16 -0.06 -0.02 -0.04 1.64 1.68 2fy3A1 LEU 29 HG 0.05 0.17 0.08 -0.04 1.64 1.91 2fy3A1 LEU 29 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2fy3A1 LEU 29 HD23 -0.24 -0.01 -0.11 -0.04 0.89 0.49 2fy3A1 GLN 30 H 0.11 0.54 -0.25 -0.55 8.47 8.32 2fy3A1 GLN 30 HA 0.09 -0.05 0.44 -0.75 4.36 4.09 2fy3A1 GLN 30 HB2 0.09 -0.05 0.11 -0.04 2.15 2.26 2fy3A1 GLN 30 HB3 0.11 0.15 0.24 -0.04 2.02 2.48 2fy3A1 GLN 30 HG2 0.08 -0.08 0.03 -0.04 2.40 2.39 2fy3A1 GLN 30 HG3 0.08 -0.05 0.01 -0.04 2.39 2.39 2fy3A1 GLN 30 HE21 0.25 -0.06 -0.02 -0.04 6.97 7.10 2fy3A1 GLN 30 HE22 0.13 -0.05 0.06 -0.04 7.69 7.79 2fy3A1 CYS 31 H 0.12 0.56 -0.24 -0.55 8.50 8.39 2fy3A1 CYS 31 HA 0.20 0.01 0.45 -0.75 4.58 4.48 2fy3A1 CYS 31 HB2 0.15 0.12 0.12 -0.04 2.97 3.31 2fy3A1 CYS 31 HB3 0.15 -0.07 0.06 -0.04 2.97 3.06 2fy3A1 MET 32 H -0.03 0.36 -0.15 -0.55 8.47 8.10 2fy3A1 MET 32 HA -0.15 0.20 0.72 -0.75 4.52 4.54 2fy3A1 MET 32 HB2 -0.16 0.02 -0.00 -0.04 2.15 1.96 2fy3A1 MET 32 HB3 -0.06 -0.08 -0.00 -0.04 2.03 1.85 2fy3A1 MET 32 HG2 -0.09 0.09 -0.07 -0.04 2.63 2.52 2fy3A1 MET 32 HG3 -0.06 -0.02 -0.10 -0.04 2.56 2.35 2fy3A1 MET 32 HE3 -0.02 0.04 -0.08 -0.04 2.10 2.00 2fy3A1 ARG 33 H -0.03 0.45 -0.10 -0.55 8.46 8.23 2fy3A1 ARG 33 HA -0.62 -0.03 0.33 -0.75 4.34 3.27 2fy3A1 ARG 33 HB2 -0.51 0.11 0.12 -0.04 1.90 1.59 2fy3A1 ARG 33 HB3 -0.17 0.01 0.10 -0.04 1.80 1.71 2fy3A1 ARG 33 HG2 -0.58 0.02 -0.19 -0.04 1.67 0.87 2fy3A1 ARG 33 HG3 -1.88 -0.06 0.01 -0.04 1.67 -0.31 2fy3A1 ARG 33 HD2 -0.18 0.03 -0.03 -0.04 3.22 3.00 2fy3A1 ARG 33 HD3 -0.24 -0.03 -0.06 -0.04 3.22 2.85 2fy3A1 HIS 34 H 0.16 0.20 -0.22 -0.55 8.41 7.99 2fy3A1 HIS 34 HA -0.10 0.11 0.52 -0.75 4.63 4.40 2fy3A1 HIS 34 HB2 -0.04 -0.01 0.10 -0.04 3.26 3.28 2fy3A1 HIS 34 HB3 -0.08 -0.06 0.05 -0.04 3.20 3.07 2fy3A1 HIS 34 HD2 -0.01 -0.08 -0.18 -0.04 6.97 6.66 2fy3A1 HIS 34 HE1 0.00 0.03 0.06 -0.04 7.75 7.80 2fy3A1 LEU 35 H -0.27 0.40 -0.56 -0.55 8.37 7.39 2fy3A1 LEU 35 HA -0.10 0.21 0.88 -0.75 4.35 4.58 2fy3A1 LEU 35 HB2 -0.19 0.02 0.05 -0.04 1.64 1.49 2fy3A1 LEU 35 HB3 -0.11 -0.03 0.10 -0.04 1.64 1.55 2fy3A1 LEU 35 HG -0.87 -0.03 -0.20 -0.04 1.64 0.50 2fy3A1 LEU 35 HD13 -0.13 0.00 -0.09 -0.04 0.93 0.67 2fy3A1 LEU 35 HD23 -0.08 0.02 -0.26 -0.04 0.89 0.53 2fy3A1 VAL 36 H -0.06 0.42 -0.05 -0.55 8.24 8.00 2fy3A1 VAL 36 HA -0.00 0.14 0.79 -0.75 4.13 4.31 2fy3A1 VAL 36 HB 0.03 -0.19 0.07 -0.04 2.12 1.99 2fy3A1 VAL 36 HG13 -0.00 0.02 -0.20 -0.04 0.97 0.74 2fy3A1 VAL 36 HG23 0.10 0.09 -0.15 -0.04 0.95 0.95 2fy3A1 SER 37 H 0.02 0.06 0.14 -0.55 8.46 8.14 2fy3A1 SER 37 HA 0.02 0.20 0.42 -0.75 4.49 4.38 2fy3A1 SER 37 HB2 0.02 0.01 0.19 -0.04 3.95 4.13 2fy3A1 SER 37 HB3 0.02 0.14 0.17 -0.04 3.93 4.22 2fy3A1 GLU 38 H 0.03 0.19 0.21 -0.55 8.60 8.49 2fy3A1 GLU 38 HA 0.10 0.19 0.49 -0.75 4.29 4.32 2fy3A1 GLU 38 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 2fy3A1 GLU 38 HB3 0.06 0.04 0.06 -0.04 1.99 2.11 2fy3A1 GLU 38 HG2 0.01 0.09 0.06 -0.04 2.34 2.45 2fy3A1 GLU 38 HG3 0.02 -0.02 0.14 -0.04 2.34 2.44 2fy3A1 GLU 39 H 0.04 0.09 -0.06 -0.55 8.60 8.12 2fy3A1 GLU 39 HA 0.04 0.13 0.44 -0.75 4.29 4.15 2fy3A1 GLU 39 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 2fy3A1 GLU 39 HB3 0.03 -0.05 0.09 -0.04 1.99 2.01 2fy3A1 GLU 39 HG2 0.01 -0.00 -0.23 -0.04 2.34 2.08 2fy3A1 GLU 39 HG3 0.01 0.02 0.02 -0.04 2.34 2.36 2fy3A1 GLN 40 H 0.05 0.06 -0.27 -0.55 8.47 7.76 2fy3A1 GLN 40 HA 0.02 0.07 0.42 -0.75 4.36 4.11 2fy3A1 GLN 40 HB2 0.03 0.01 0.07 -0.04 2.15 2.21 2fy3A1 GLN 40 HB3 0.05 0.08 0.06 -0.04 2.02 2.17 2fy3A1 GLN 40 HG2 0.04 0.05 -0.26 -0.04 2.40 2.19 2fy3A1 GLN 40 HG3 0.02 -0.07 0.01 -0.04 2.39 2.31 2fy3A1 GLN 40 HE21 0.01 0.15 -0.25 -0.04 6.97 6.85 2fy3A1 GLN 40 HE22 0.03 -0.13 -0.16 -0.04 7.69 7.38 2fy3A1 PHE 41 H 0.18 0.60 -0.21 -0.55 8.34 8.36 2fy3A1 PHE 41 HA -0.04 0.00 0.35 -0.75 4.62 4.18 2fy3A1 PHE 41 HB2 -0.02 0.21 0.06 -0.04 3.15 3.36 2fy3A1 PHE 41 HB3 -0.01 0.03 0.12 -0.04 3.06 3.17 2fy3A1 PHE 41 HD2 -0.04 0.01 -0.11 -0.04 7.28 7.11 2fy3A1 PHE 41 HE2 -0.04 0.07 -0.02 -0.04 7.38 7.35 2fy3A1 PHE 41 HZ -0.01 0.00 -0.07 -0.04 7.32 7.19 2fy3A1 ARG 42 H 0.09 0.55 -0.28 -0.55 8.46 8.27 2fy3A1 ARG 42 HA -0.10 0.02 0.41 -0.75 4.34 3.91 2fy3A1 ARG 42 HB2 0.05 0.09 0.16 -0.04 1.90 2.17 2fy3A1 ARG 42 HB3 0.01 0.14 0.15 -0.04 1.80 2.06 2fy3A1 ARG 42 HG2 -0.02 -0.04 -0.10 -0.04 1.67 1.46 2fy3A1 ARG 42 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 2fy3A1 ARG 42 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 2fy3A1 ARG 42 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2fy3A1 LYS 43 H -0.04 0.35 -0.34 -0.55 8.42 7.84 2fy3A1 LYS 43 HA -0.05 0.05 0.54 -0.75 4.32 4.09 2fy3A1 LYS 43 HB2 -0.03 0.11 0.18 -0.04 1.87 2.09 2fy3A1 LYS 43 HB3 -0.03 -0.07 0.04 -0.04 1.79 1.70 2fy3A1 LYS 43 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 2fy3A1 LYS 43 HG3 -0.01 0.16 0.07 -0.04 1.46 1.64 2fy3A1 LYS 43 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 2fy3A1 LYS 43 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 2fy3A1 LYS 43 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2fy3A1 LYS 43 HE3 0.00 0.02 -0.05 -0.04 2.99 2.93 2fy3A1 SER 44 H -0.12 0.58 -0.04 -0.55 8.46 8.34 2fy3A1 SER 44 HA -0.08 -0.03 0.45 -0.75 4.49 4.08 2fy3A1 SER 44 HB2 -0.22 0.13 0.11 -0.04 3.95 3.93 2fy3A1 SER 44 HB3 -0.10 -0.02 0.02 -0.04 3.93 3.78 2fy3A1 GLN 45 H -0.36 0.56 -0.28 -0.55 8.47 7.84 2fy3A1 GLN 45 HA -0.25 0.03 0.41 -0.75 4.36 3.79 2fy3A1 GLN 45 HB2 -0.25 0.17 0.15 -0.04 2.15 2.17 2fy3A1 GLN 45 HB3 -0.18 -0.05 -0.02 -0.04 2.02 1.73 2fy3A1 GLN 45 HG2 -0.61 -0.05 0.01 -0.04 2.40 1.71 2fy3A1 GLN 45 HG3 -1.30 0.26 0.03 -0.04 2.39 1.34 2fy3A1 GLN 45 HE21 0.15 -0.01 -0.03 -0.04 6.97 7.04 2fy3A1 GLN 45 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.63 2fy3A1 ALA 46 H -0.12 0.38 -0.16 -0.55 8.40 7.96 2fy3A1 ALA 46 HA -0.05 0.03 0.43 -0.75 4.34 4.00 2fy3A1 ALA 46 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 2fy3A1 ILE 47 H -0.07 0.63 -0.07 -0.55 8.25 8.19 2fy3A1 ILE 47 HA -0.04 -0.01 0.36 -0.75 4.18 3.73 2fy3A1 ILE 47 HB -0.07 0.08 0.16 -0.04 1.89 2.02 2fy3A1 ILE 47 HG12 -0.05 -0.07 0.01 -0.04 1.49 1.34 2fy3A1 ILE 47 HG13 -0.05 0.23 0.10 -0.04 1.21 1.45 2fy3A1 ILE 47 HG23 -0.12 -0.01 -0.26 -0.04 0.93 0.50 2fy3A1 ILE 47 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.70 2fy3A1 VAL 48 H -0.06 0.73 -0.18 -0.55 8.24 8.19 2fy3A1 VAL 48 HA -0.00 -0.05 0.41 -0.75 4.13 3.73 2fy3A1 VAL 48 HB -0.03 0.13 0.16 -0.04 2.12 2.35 2fy3A1 VAL 48 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.88 2fy3A1 VAL 48 HG23 0.07 0.03 0.05 -0.04 0.95 1.06 2fy3A1 GLN 49 H -0.02 0.68 -0.13 -0.55 8.47 8.45 2fy3A1 GLN 49 HA 0.01 -0.02 0.36 -0.75 4.36 3.96 2fy3A1 GLN 49 HB2 -0.03 0.11 0.14 -0.04 2.15 2.34 2fy3A1 GLN 49 HB3 -0.02 0.09 0.18 -0.04 2.02 2.23 2fy3A1 GLN 49 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 2fy3A1 GLN 49 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.29 2fy3A1 GLN 49 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2fy3A1 GLN 49 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 2fy3A1 GLN 50 H 0.00 0.61 -0.19 -0.55 8.47 8.35 2fy3A1 GLN 50 HA -0.00 0.05 0.51 -0.75 4.36 4.16 2fy3A1 GLN 50 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 2fy3A1 GLN 50 HB3 0.01 0.10 0.16 -0.04 2.02 2.25 2fy3A1 GLN 50 HG2 0.01 -0.05 -0.14 -0.04 2.40 2.17 2fy3A1 GLN 50 HG3 -0.00 -0.00 0.07 -0.04 2.39 2.41 2fy3A1 GLN 50 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.93 2fy3A1 GLN 50 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 2fy3A1 PHE 51 H 0.12 0.52 -0.05 -0.55 8.34 8.38 2fy3A1 PHE 51 HA -0.08 -0.07 0.52 -0.75 4.62 4.24 2fy3A1 PHE 51 HB2 -0.16 -0.03 0.15 -0.04 3.15 3.08 2fy3A1 PHE 51 HB3 -0.13 0.16 0.20 -0.04 3.06 3.25 2fy3A1 PHE 51 HD2 -0.14 0.02 -0.02 -0.04 7.28 7.10 2fy3A1 PHE 51 HE2 -0.06 0.05 -0.05 -0.04 7.38 7.27 2fy3A1 PHE 51 HZ 0.09 0.08 -0.07 -0.04 7.32 7.38 2fy3A1 GLY 52 H 0.06 0.63 -0.16 -0.55 8.43 8.41 2fy3A1 GLY 52 HA2 -0.18 -0.02 0.62 -0.51 4.01 3.91 2fy3A1 GLY 52 HA3 -0.01 -0.00 0.26 -0.51 4.01 3.75 2fy3A1 ALA 53 H -0.05 0.23 -0.40 -0.55 8.40 7.64 2fy3A1 ALA 53 HA -0.03 0.05 0.43 -0.75 4.34 4.03 2fy3A1 ALA 53 HB3 -0.03 0.05 0.11 -0.04 1.41 1.49 2fy3A1 PRO 54 HA -0.04 -0.03 0.47 -0.51 4.44 4.33 2fy3A1 PRO 54 HB2 -0.02 0.03 0.12 -0.04 2.28 2.36 2fy3A1 PRO 54 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 2fy3A1 PRO 54 HG2 -0.02 0.03 0.11 -0.04 2.03 2.11 2fy3A1 PRO 54 HG3 -0.02 0.04 0.13 -0.04 2.03 2.14 2fy3A1 PRO 54 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 2fy3A1 PRO 54 HD3 -0.02 0.14 0.25 -0.04 3.65 3.98 2fy3A1 GLY 55 H -0.05 0.09 0.22 -0.55 8.43 8.15 2fy3A1 GLY 55 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.80 2fy3A1 GLY 55 HA3 -0.04 0.08 0.51 -0.51 4.01 4.05 2fy3A1 GLY 56 H -0.08 0.36 -0.15 -0.55 8.43 8.01 2fy3A1 GLY 56 HA2 -0.07 0.14 0.55 -0.51 4.01 4.12 2fy3A1 GLY 56 HA3 -0.11 0.15 0.27 -0.51 4.01 3.82 2fy3A1 LEU 57 H -0.13 0.21 0.22 -0.55 8.37 8.12 2fy3A1 LEU 57 HA -0.10 0.10 0.47 -0.75 4.35 4.06 2fy3A1 LEU 57 HB2 -0.03 0.04 0.18 -0.04 1.64 1.79 2fy3A1 LEU 57 HB3 -0.12 -0.02 0.23 -0.04 1.64 1.69 2fy3A1 LEU 57 HG 0.03 -0.01 -0.14 -0.04 1.64 1.48 2fy3A1 LEU 57 HD13 0.01 0.01 0.07 -0.04 0.93 0.98 2fy3A1 LEU 57 HD23 0.18 0.00 0.05 -0.04 0.89 1.08 2fy3A1 GLY 58 H -0.73 0.57 0.14 -0.55 8.43 7.86 2fy3A1 GLY 58 HA2 -1.01 0.01 0.37 -0.51 4.01 2.87 2fy3A1 GLY 58 HA3 -0.96 0.16 0.29 -0.51 4.01 2.99 2fy3A1 GLU 59 H -0.23 0.23 -0.31 -0.55 8.60 7.74 2fy3A1 GLU 59 HA -0.10 0.02 0.48 -0.75 4.29 3.93 2fy3A1 GLU 59 HB2 -0.09 0.12 0.05 -0.04 2.09 2.13 2fy3A1 GLU 59 HB3 -0.07 -0.01 0.07 -0.04 1.99 1.94 2fy3A1 GLU 59 HG2 -0.09 -0.03 -0.01 -0.04 2.34 2.17 2fy3A1 GLU 59 HG3 -0.12 0.13 -0.02 -0.04 2.34 2.28 2fy3A1 THR 60 H -0.13 0.38 -0.23 -0.55 8.28 7.76 2fy3A1 THR 60 HA -0.05 0.02 0.41 -0.75 4.39 4.02 2fy3A1 THR 60 HB -0.07 0.16 0.23 -0.04 4.32 4.60 2fy3A1 THR 60 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 2fy3A1 LEU 61 H -0.09 0.60 -0.03 -0.55 8.37 8.30 2fy3A1 LEU 61 HA 0.00 0.05 0.41 -0.75 4.35 4.05 2fy3A1 LEU 61 HB2 -0.01 0.07 0.14 -0.04 1.64 1.80 2fy3A1 LEU 61 HB3 0.06 -0.02 0.06 -0.04 1.64 1.71 2fy3A1 LEU 61 HG -0.01 0.14 0.04 -0.04 1.64 1.77 2fy3A1 LEU 61 HD13 0.29 0.03 -0.02 -0.04 0.93 1.19 2fy3A1 LEU 61 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 2fy3A1 GLN 62 H -0.07 0.55 -0.15 -0.55 8.47 8.27 2fy3A1 GLN 62 HA -0.01 0.02 0.41 -0.75 4.36 4.02 2fy3A1 GLN 62 HB2 -0.02 0.03 0.16 -0.04 2.15 2.27 2fy3A1 GLN 62 HB3 -0.05 0.11 0.21 -0.04 2.02 2.25 2fy3A1 GLN 62 HG2 -0.02 -0.10 0.04 -0.04 2.40 2.28 2fy3A1 GLN 62 HG3 -0.05 0.01 -0.14 -0.04 2.39 2.17 2fy3A1 GLN 62 HE21 -0.04 0.51 -0.03 -0.04 6.97 7.37 2fy3A1 GLN 62 HE22 -0.04 -0.07 -0.00 -0.04 7.69 7.54 2fy3A1 GLN 63 H -0.04 0.55 -0.21 -0.55 8.47 8.22 2fy3A1 GLN 63 HA -0.04 0.00 0.46 -0.75 4.36 4.03 2fy3A1 GLN 63 HB2 -0.03 0.20 0.20 -0.04 2.15 2.47 2fy3A1 GLN 63 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 2fy3A1 GLN 63 HG2 -0.04 0.18 0.11 -0.04 2.40 2.61 2fy3A1 GLN 63 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.32 2fy3A1 GLN 63 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 2fy3A1 GLN 63 HE22 -0.04 -0.01 0.00 -0.04 7.69 7.61 2fy3A1 LYS 64 H -0.02 0.42 -0.21 -0.55 8.42 8.06 2fy3A1 LYS 64 HA -0.00 0.03 0.51 -0.75 4.32 4.10 2fy3A1 LYS 64 HB2 0.01 0.13 0.18 -0.04 1.87 2.15 2fy3A1 LYS 64 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 2fy3A1 LYS 64 HG2 0.01 -0.04 0.03 -0.04 1.46 1.41 2fy3A1 LYS 64 HG3 -0.00 0.15 0.06 -0.04 1.46 1.62 2fy3A1 LYS 64 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 2fy3A1 LYS 64 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 2fy3A1 LYS 64 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2fy3A1 LYS 64 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2fy3A1 LEU 65 H -0.04 0.52 -0.19 -0.55 8.37 8.12 2fy3A1 LEU 65 HA -0.03 0.02 0.46 -0.75 4.35 4.05 2fy3A1 LEU 65 HB2 -0.07 0.02 0.06 -0.04 1.64 1.61 2fy3A1 LEU 65 HB3 -0.15 0.16 0.18 -0.04 1.64 1.78 2fy3A1 LEU 65 HG -0.70 0.01 -0.17 -0.04 1.64 0.74 2fy3A1 LEU 65 HD13 -0.25 -0.03 0.01 -0.04 0.93 0.62 2fy3A1 LEU 65 HD23 -0.51 -0.01 -0.03 -0.04 0.89 0.30 2fy3A1 LEU 66 H -0.09 0.55 -0.08 -0.55 8.37 8.19 2fy3A1 LEU 66 HA -0.15 0.03 0.44 -0.75 4.35 3.93 2fy3A1 LEU 66 HB2 -0.06 0.12 0.17 -0.04 1.64 1.83 2fy3A1 LEU 66 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.55 2fy3A1 LEU 66 HG -0.11 0.17 0.07 -0.04 1.64 1.73 2fy3A1 LEU 66 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.80 2fy3A1 LEU 66 HD23 -0.12 -0.01 0.03 -0.04 0.89 0.75 2fy3A1 GLU 67 H -0.03 0.42 -0.31 -0.55 8.60 8.14 2fy3A1 GLU 67 HA -0.00 0.02 0.47 -0.75 4.29 4.02 2fy3A1 GLU 67 HB2 0.00 0.15 0.23 -0.04 2.09 2.43 2fy3A1 GLU 67 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2fy3A1 GLU 67 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.29 2fy3A1 GLU 67 HG3 -0.01 0.06 0.08 -0.04 2.34 2.42 2fy3A1 ARG 68 H 0.01 0.57 -0.11 -0.55 8.46 8.38 2fy3A1 ARG 68 HA 0.05 -0.01 0.41 -0.75 4.34 4.03 2fy3A1 ARG 68 HB2 0.08 0.07 0.16 -0.04 1.90 2.16 2fy3A1 ARG 68 HB3 0.08 0.10 0.20 -0.04 1.80 2.14 2fy3A1 ARG 68 HG2 0.15 -0.07 -0.08 -0.04 1.67 1.63 2fy3A1 ARG 68 HG3 0.08 -0.03 0.04 -0.04 1.67 1.71 2fy3A1 ARG 68 HD2 0.21 -0.01 0.01 -0.04 3.22 3.38 2fy3A1 ARG 68 HD3 0.27 0.01 0.05 -0.04 3.22 3.52 2fy3A1 GLN 69 H -0.02 0.67 -0.16 -0.55 8.47 8.41 2fy3A1 GLN 69 HA 0.27 -0.12 0.32 -0.75 4.36 4.07 2fy3A1 GLN 69 HB2 -0.19 -0.05 0.09 -0.04 2.15 1.95 2fy3A1 GLN 69 HB3 -0.05 0.14 0.16 -0.04 2.02 2.24 2fy3A1 GLN 69 HG2 0.09 0.05 -0.25 -0.04 2.40 2.24 2fy3A1 GLN 69 HG3 0.28 -0.01 0.02 -0.04 2.39 2.64 2fy3A1 GLN 69 HE21 -0.00 -0.22 0.08 -0.04 6.97 6.78 2fy3A1 GLN 69 HE22 0.17 0.52 0.06 -0.04 7.69 8.40 2fy3A1 GLU 70 H 0.02 0.31 -0.40 -0.55 8.60 7.99 2fy3A1 GLU 70 HA 0.04 0.05 0.49 -0.75 4.29 4.11 2fy3A1 GLU 70 HB2 0.01 0.01 0.14 -0.04 2.09 2.22 2fy3A1 GLU 70 HB3 0.02 0.12 0.17 -0.04 1.99 2.26 2fy3A1 GLU 70 HG2 0.02 0.01 -0.11 -0.04 2.34 2.22 2fy3A1 GLU 70 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 2fy3A1 LYS 71 H 0.04 0.38 -0.06 -0.55 8.42 8.22 2fy3A1 LYS 71 HA 0.03 0.08 0.57 -0.75 4.32 4.24 2fy3A1 LYS 71 HB2 0.03 0.02 0.07 -0.04 1.87 1.96 2fy3A1 LYS 71 HB3 0.03 -0.08 0.09 -0.04 1.79 1.78 2fy3A1 LYS 71 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.39 2fy3A1 LYS 71 HG3 0.02 0.15 0.05 -0.04 1.46 1.64 2fy3A1 LYS 71 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.61 2fy3A1 LYS 71 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.61 2fy3A1 LYS 71 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.93 2fy3A1 LYS 71 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2fy3A1 THR 72 H 0.07 0.42 -0.30 -0.55 8.28 7.92 2fy3A1 THR 72 HA 0.03 0.16 0.93 -0.75 4.39 4.75 2fy3A1 THR 72 HB 0.02 -0.17 -0.03 -0.04 4.32 4.11 2fy3A1 THR 72 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 2fy3A1 ALA 73 H 0.02 0.09 0.12 -0.55 8.40 8.08 2fy3A1 ALA 73 HA 0.03 0.19 0.54 -0.75 4.34 4.34 2fy3A1 ALA 73 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 2fy3A1 ASN 74 H -0.01 0.08 -0.12 -0.55 8.53 7.93 2fy3A1 ASN 74 HA -0.13 0.16 0.71 -0.75 4.76 4.74 2fy3A1 ASN 74 HB2 -0.09 0.25 -0.24 -0.04 2.88 2.76 2fy3A1 ASN 74 HB3 -0.11 -0.10 0.08 -0.04 2.79 2.63 2fy3A1 ASN 74 HD21 -0.27 -0.12 -0.12 -0.04 7.03 6.47 2fy3A1 ASN 74 HD22 -0.13 0.47 -0.11 -0.04 7.74 7.93 2fy3A1 TRP 75 H -0.17 0.31 0.03 -0.55 7.97 7.59 2fy3A1 TRP 75 HA -0.06 0.13 0.31 -0.75 4.62 4.24 2fy3A1 TRP 75 HB2 0.01 -0.02 0.02 -0.04 3.23 3.21 2fy3A1 TRP 75 HB3 -0.01 0.11 -0.14 -0.04 3.23 3.14 2fy3A1 TRP 75 HD1 -0.05 0.11 0.02 -0.04 7.22 7.26 2fy3A1 TRP 75 HE1 -0.13 0.31 -0.51 -0.04 10.20 9.84 2fy3A1 TRP 75 HE3 0.13 -0.04 -0.36 -0.04 7.59 7.27 2fy3A1 TRP 75 HZ2 -0.13 0.36 -0.04 -0.04 7.44 7.59 2fy3A1 TRP 75 HZ3 0.16 0.10 -0.16 -0.04 7.13 7.19 2fy3A1 TRP 75 HH2 0.04 -0.15 -0.32 -0.04 7.19 6.71 2fy3A1 VAL 76 H -0.66 0.07 -0.34 -0.55 8.24 6.76 2fy3A1 VAL 76 HA 0.09 0.26 1.01 -0.75 4.13 4.74 2fy3A1 VAL 76 HB -1.39 0.05 -0.09 -0.04 2.12 0.65 2fy3A1 VAL 76 HG13 -0.43 0.00 -0.18 -0.04 0.97 0.32 2fy3A1 VAL 76 HG23 0.22 -0.03 0.08 -0.04 0.95 1.17 2fy3A1 SER 77 H -0.19 0.21 -0.14 -0.55 8.46 7.81 2fy3A1 SER 77 HA 0.05 0.06 0.31 -0.75 4.49 4.16 2fy3A1 SER 77 HB2 -0.04 0.02 0.14 -0.04 3.95 4.02 2fy3A1 SER 77 HB3 0.02 0.07 -0.00 -0.04 3.93 3.98 2fy3A1 GLU 78 H -0.08 0.16 -0.16 -0.55 8.60 7.97 2fy3A1 GLU 78 HA 0.05 0.10 0.38 -0.75 4.29 4.06 2fy3A1 GLU 78 HB2 -0.08 0.03 0.07 -0.04 2.09 2.07 2fy3A1 GLU 78 HB3 -0.26 -0.03 0.03 -0.04 1.99 1.69 2fy3A1 GLU 78 HG2 0.05 -0.00 -0.16 -0.04 2.34 2.19 2fy3A1 GLU 78 HG3 0.02 0.02 0.00 -0.04 2.34 2.34 2fy3A1 TYR 79 H -0.19 0.11 -0.19 -0.55 8.29 7.47 2fy3A1 TYR 79 HA 0.05 0.05 0.34 -0.75 4.56 4.26 2fy3A1 TYR 79 HB2 0.16 0.04 0.10 -0.04 3.06 3.31 2fy3A1 TYR 79 HB3 0.10 -0.01 -0.06 -0.04 2.98 2.98 2fy3A1 TYR 79 HD2 0.16 -0.02 0.00 -0.04 7.15 7.25 2fy3A1 TYR 79 HE2 0.12 0.03 -0.00 -0.04 6.85 6.95 2fy3A1 TRP 80 H 0.34 0.85 -0.11 -0.55 7.97 8.51 2fy3A1 TRP 80 HA 0.06 -0.02 0.40 -0.75 4.62 4.31 2fy3A1 TRP 80 HB2 0.01 -0.06 0.06 -0.04 3.23 3.20 2fy3A1 TRP 80 HB3 -0.00 0.08 0.08 -0.04 3.23 3.36 2fy3A1 TRP 80 HD1 0.05 -0.07 0.01 -0.04 7.22 7.16 2fy3A1 TRP 80 HE1 0.05 -0.02 -0.07 -0.04 10.20 10.12 2fy3A1 TRP 80 HE3 0.05 0.07 -0.09 -0.04 7.59 7.58 2fy3A1 TRP 80 HZ2 0.11 -0.01 -0.09 -0.04 7.44 7.41 2fy3A1 TRP 80 HZ3 0.09 0.17 -0.05 -0.04 7.13 7.30 2fy3A1 TRP 80 HH2 0.23 0.10 -0.13 -0.04 7.19 7.35 2fy3A1 LEU 81 H 0.32 0.73 0.05 -0.55 8.37 8.92 2fy3A1 LEU 81 HA -0.17 0.02 0.37 -0.75 4.35 3.82 2fy3A1 LEU 81 HB2 0.26 0.04 0.15 -0.04 1.64 2.05 2fy3A1 LEU 81 HB3 0.10 0.05 0.16 -0.04 1.64 1.92 2fy3A1 LEU 81 HG 0.03 -0.06 -0.18 -0.04 1.64 1.39 2fy3A1 LEU 81 HD13 0.09 -0.01 0.05 -0.04 0.93 1.02 2fy3A1 LEU 81 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 2fy3A1 ASN 82 H 0.02 0.51 -0.24 -0.55 8.53 8.27 2fy3A1 ASN 82 HA -0.05 -0.05 0.51 -0.75 4.76 4.42 2fy3A1 ASN 82 HB2 0.04 0.10 0.12 -0.04 2.88 3.09 2fy3A1 ASN 82 HB3 -0.01 -0.03 -0.05 -0.04 2.79 2.66 2fy3A1 ASN 82 HD21 0.05 -0.05 -0.04 -0.04 7.03 6.95 2fy3A1 ASN 82 HD22 0.09 -0.03 -0.09 -0.04 7.74 7.68 2fy3A1 ASP 83 H -0.09 0.65 0.04 -0.55 8.40 8.46 2fy3A1 ASP 83 HA -0.13 0.02 0.38 -0.75 4.63 4.14 2fy3A1 ASP 83 HB2 -0.04 0.00 0.11 -0.04 2.71 2.74 2fy3A1 ASP 83 HB3 -0.15 -0.03 0.13 -0.04 2.70 2.61 2fy3A1 MET 84 H -0.65 0.71 -0.00 -0.55 8.47 7.98 2fy3A1 MET 84 HA -0.58 0.07 0.52 -0.75 4.52 3.77 2fy3A1 MET 84 HB2 -1.37 -0.10 0.06 -0.04 2.15 0.70 2fy3A1 MET 84 HB3 -1.62 0.05 0.00 -0.04 2.03 0.41 2fy3A1 MET 84 HG2 -0.67 -0.08 -0.08 -0.04 2.63 1.76 2fy3A1 MET 84 HG3 -2.07 0.06 -0.14 -0.04 2.56 0.37 2fy3A1 MET 84 HE3 -0.52 -0.01 -0.04 -0.04 2.10 1.49 2fy3A1 TYR 85 H -0.33 0.32 -0.18 -0.55 8.29 7.54 2fy3A1 TYR 85 HA -0.21 0.26 1.05 -0.75 4.56 4.90 2fy3A1 TYR 85 HB2 -0.23 0.01 0.08 -0.04 3.06 2.88 2fy3A1 TYR 85 HB3 -0.15 -0.04 -0.06 -0.04 2.98 2.69 2fy3A1 TYR 85 HD2 -0.41 0.01 -0.09 -0.04 7.15 6.63 2fy3A1 TYR 85 HE2 -0.30 0.01 -0.10 -0.04 6.85 6.42 2fy3A1 LEU 86 H -0.04 0.45 0.25 -0.55 8.37 8.49 2fy3A1 LEU 86 HA -0.01 0.02 0.31 -0.75 4.35 3.91 2fy3A1 LEU 86 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.62 2fy3A1 LEU 86 HB3 -0.01 0.08 0.03 -0.04 1.64 1.70 2fy3A1 LEU 86 HG -0.00 0.11 -0.10 -0.04 1.64 1.61 2fy3A1 LEU 86 HD13 0.02 0.04 -0.11 -0.04 0.93 0.84 2fy3A1 LEU 86 HD23 -0.00 -0.03 -0.19 -0.04 0.89 0.62 2fy3A1 ASN 87 H -0.09 0.57 -0.16 -0.55 8.53 8.31 2fy3A1 ASN 87 HA -0.05 0.13 0.77 -0.75 4.76 4.86 2fy3A1 ASN 87 HB2 -0.09 0.16 0.01 -0.04 2.88 2.92 2fy3A1 ASN 87 HB3 -0.07 -0.08 0.04 -0.04 2.79 2.64 2fy3A1 ASN 87 HD21 -0.03 -0.09 -0.15 -0.04 7.03 6.72 2fy3A1 ASN 87 HD22 -0.06 0.03 -0.22 -0.04 7.74 7.44 2fy3A1 ASN 88 H -0.09 0.32 -0.26 -0.55 8.53 7.95 2fy3A1 ASN 88 HA -0.09 -0.08 0.42 -0.75 4.76 4.27 2fy3A1 ASN 88 HB2 -0.13 0.10 0.07 -0.04 2.88 2.88 2fy3A1 ASN 88 HB3 -0.05 0.10 0.10 -0.04 2.79 2.90 2fy3A1 ASN 88 HD21 -0.07 -0.00 -0.02 -0.04 7.03 6.89 2fy3A1 ASN 88 HD22 -0.11 0.12 0.02 -0.04 7.74 7.72 2fy3A1 ARG 89 H -0.06 0.07 0.23 -0.55 8.46 8.14 2fy3A1 ARG 89 HA -0.04 0.17 0.63 -0.75 4.34 4.34 2fy3A1 ARG 89 HB2 -0.06 -0.03 0.06 -0.04 1.90 1.83 2fy3A1 ARG 89 HB3 -0.05 -0.17 0.14 -0.04 1.80 1.67 2fy3A1 ARG 89 HG2 -0.07 0.02 0.12 -0.04 1.67 1.70 2fy3A1 ARG 89 HG3 -0.08 -0.07 0.06 -0.04 1.67 1.54 2fy3A1 ARG 89 HD2 -0.06 0.15 -0.48 -0.04 3.22 2.79 2fy3A1 ARG 89 HD3 -0.08 0.09 0.05 -0.04 3.22 3.24 2fy3A1 LEU 90 H -0.05 0.07 -0.10 -0.55 8.37 7.74 2fy3A1 LEU 90 HA -0.06 -0.06 0.43 -0.75 4.35 3.90 2fy3A1 LEU 90 HB2 -0.04 0.08 -0.04 -0.04 1.64 1.59 2fy3A1 LEU 90 HB3 -0.05 0.11 -0.00 -0.04 1.64 1.66 2fy3A1 LEU 90 HG -0.06 -0.09 0.05 -0.04 1.64 1.50 2fy3A1 LEU 90 HD13 -0.04 0.03 -0.04 -0.04 0.93 0.85 2fy3A1 LEU 90 HD23 -0.08 -0.02 0.00 -0.04 0.89 0.75 2fy3A1 ALA 91 H -0.07 0.00 0.11 -0.55 8.40 7.90 2fy3A1 ALA 91 HA -0.09 0.20 0.29 -0.75 4.34 3.99 2fy3A1 ALA 91 HB3 -0.13 0.01 -0.12 -0.04 1.41 1.13 2fy3A1 LEU 92 H -0.16 0.19 0.09 -0.55 8.37 7.95 2fy3A1 LEU 92 HA -0.05 0.04 0.33 -0.75 4.35 3.91 2fy3A1 LEU 92 HB2 -0.22 0.07 0.09 -0.04 1.64 1.54 2fy3A1 LEU 92 HB3 -0.03 -0.07 0.01 -0.04 1.64 1.51 2fy3A1 LEU 92 HG -0.05 0.03 0.04 -0.04 1.64 1.62 2fy3A1 LEU 92 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.78 2fy3A1 LEU 92 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 2fy3A1 PRO 93 HA -0.10 0.14 0.49 -0.51 4.44 4.45 2fy3A1 PRO 93 HB2 -0.17 -0.05 0.05 -0.04 2.28 2.07 2fy3A1 PRO 93 HB3 -0.14 0.13 0.15 -0.04 2.02 2.12 2fy3A1 PRO 93 HG2 -0.68 0.03 0.14 -0.04 2.03 1.49 2fy3A1 PRO 93 HG3 -2.10 0.05 0.07 -0.04 2.03 -0.00 2fy3A1 PRO 93 HD2 -0.33 0.12 -0.08 -0.04 3.68 3.35 2fy3A1 PRO 93 HD3 -0.62 0.08 0.16 -0.04 3.65 3.23 2fy3A1 VAL 94 H 0.02 0.32 0.16 -0.55 8.24 8.19 2fy3A1 VAL 94 HA 0.04 -0.03 0.34 -0.75 4.13 3.74 2fy3A1 VAL 94 HB 0.10 0.22 -0.04 -0.04 2.12 2.36 2fy3A1 VAL 94 HG13 0.18 -0.01 -0.18 -0.04 0.97 0.92 2fy3A1 VAL 94 HG23 0.13 -0.01 -0.24 -0.04 0.95 0.79 2fy3A1 ASN 95 H 0.04 0.76 -0.20 -0.55 8.53 8.59 2fy3A1 ASN 95 HA 0.13 0.10 0.36 -0.75 4.76 4.60 2fy3A1 ASN 95 HB2 -0.00 0.38 -0.04 -0.04 2.88 3.18 2fy3A1 ASN 95 HB3 0.02 -0.08 -0.07 -0.04 2.79 2.62 2fy3A1 ASN 95 HD21 -0.04 -0.17 0.01 -0.04 7.03 6.78 2fy3A1 ASN 95 HD22 -0.04 0.42 0.02 -0.04 7.74 8.10 2fy3A1 SER 96 H 0.02 0.44 -0.17 -0.55 8.46 8.21 2fy3A1 SER 96 HA 0.07 0.22 0.99 -0.75 4.49 5.03 2fy3A1 SER 96 HB2 0.05 0.03 -0.19 -0.04 3.95 3.80 2fy3A1 SER 96 HB3 0.02 -0.04 0.09 -0.04 3.93 3.95 2fy3A1 SER 97 H 0.03 0.44 0.13 -0.55 8.46 8.52 2fy3A1 SER 97 HA 0.03 0.15 0.72 -0.75 4.49 4.64 2fy3A1 SER 97 HB2 0.10 -0.12 0.05 -0.04 3.95 3.94 2fy3A1 SER 97 HB3 0.06 0.16 -0.12 -0.04 3.93 3.98 2fy3A1 PRO 98 HA 0.13 0.13 0.70 -0.51 4.44 4.89 2fy3A1 PRO 98 HB2 0.14 -0.08 0.03 -0.04 2.28 2.33 2fy3A1 PRO 98 HB3 0.32 -0.01 0.03 -0.04 2.02 2.31 2fy3A1 PRO 98 HG2 -0.10 -0.04 0.00 -0.04 2.03 1.84 2fy3A1 PRO 98 HG3 -0.17 -0.07 0.01 -0.04 2.03 1.76 2fy3A1 PRO 98 HD2 -0.08 0.25 0.30 -0.04 3.68 4.11 2fy3A1 PRO 98 HD3 0.19 0.37 0.35 -0.04 3.65 4.51 2fy3A1 ALA 99 H 0.01 0.47 0.38 -0.55 8.40 8.72 2fy3A1 ALA 99 HA -0.07 0.27 1.11 -0.75 4.34 4.90 2fy3A1 ALA 99 HB3 -0.10 0.01 -0.16 -0.04 1.41 1.11 2fy3A1 VAL 100 H -0.13 0.74 0.34 -0.55 8.24 8.63 2fy3A1 VAL 100 HA -0.12 0.32 1.04 -0.75 4.13 4.61 2fy3A1 VAL 100 HB -0.01 -0.05 0.14 -0.04 2.12 2.16 2fy3A1 VAL 100 HG13 0.12 -0.02 -0.28 -0.04 0.97 0.75 2fy3A1 VAL 100 HG23 0.02 0.00 -0.21 -0.04 0.95 0.73 2fy3A1 ILE 101 H -0.54 0.60 0.29 -0.55 8.25 8.05 2fy3A1 ILE 101 HA -0.38 0.16 0.91 -0.75 4.18 4.12 2fy3A1 ILE 101 HB -1.65 -0.07 0.14 -0.04 1.89 0.26 2fy3A1 ILE 101 HG12 -0.17 -0.09 -0.19 -0.04 1.49 1.00 2fy3A1 ILE 101 HG13 -0.24 0.06 -0.25 -0.04 1.21 0.74 2fy3A1 ILE 101 HG23 -0.14 0.07 -0.11 -0.04 0.93 0.71 2fy3A1 ILE 101 HD13 -0.32 -0.04 -0.29 -0.04 0.88 0.20 2fy3A1 PHE 102 H -0.29 0.52 0.34 -0.55 8.34 8.36 2fy3A1 PHE 102 HA -0.01 0.00 0.54 -0.75 4.62 4.40 2fy3A1 PHE 102 HB2 0.05 0.10 -0.07 -0.04 3.15 3.19 2fy3A1 PHE 102 HB3 0.10 -0.09 0.09 -0.04 3.06 3.12 2fy3A1 PHE 102 HD2 0.15 -0.01 -0.24 -0.04 7.28 7.15 2fy3A1 PHE 102 HE2 0.19 0.01 -0.11 -0.04 7.38 7.43 2fy3A1 PHE 102 HZ 0.33 0.03 -0.14 -0.04 7.32 7.49 2fy3A1 ALA 103 H 0.19 -0.00 0.11 -0.55 8.40 8.15 2fy3A1 ALA 103 HA 0.11 0.05 0.48 -0.75 4.34 4.23 2fy3A1 ALA 103 HB3 0.08 -0.01 0.12 -0.04 1.41 1.56 2fy3A1 ARG 104 H 0.04 0.02 0.18 -0.55 8.46 8.15 2fy3A1 ARG 104 HA -0.04 0.10 0.53 -0.75 4.34 4.18 2fy3A1 ARG 104 HB2 0.02 -0.06 0.17 -0.04 1.90 1.99 2fy3A1 ARG 104 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.79 2fy3A1 ARG 104 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.64 2fy3A1 ARG 104 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 2fy3A1 ARG 104 HD2 -0.03 -0.13 -0.19 -0.04 3.22 2.83 2fy3A1 ARG 104 HD3 -0.09 0.33 0.04 -0.04 3.22 3.46 2fy3A1 GLN 105 H -0.23 0.62 0.38 -0.55 8.47 8.70 2fy3A1 GLN 105 HA -0.17 0.13 0.81 -0.75 4.36 4.38 2fy3A1 GLN 105 HB2 -1.01 -0.06 0.04 -0.04 2.15 1.08 2fy3A1 GLN 105 HB3 -0.90 -0.06 -0.01 -0.04 2.02 1.01 2fy3A1 GLN 105 HG2 -0.29 0.16 -0.04 -0.04 2.40 2.20 2fy3A1 GLN 105 HG3 -0.93 -0.06 -0.07 -0.04 2.39 1.29 2fy3A1 GLN 105 HE21 0.13 -0.09 -0.15 -0.04 6.97 6.82 2fy3A1 GLN 105 HE22 0.08 0.35 -0.21 -0.04 7.69 7.87 2fy3A1 HIS 106 H -0.16 0.20 0.07 -0.55 8.41 7.97 2fy3A1 HIS 106 HA -0.20 0.23 0.92 -0.75 4.63 4.82 2fy3A1 HIS 106 HB2 -0.07 0.03 -0.09 -0.04 3.26 3.09 2fy3A1 HIS 106 HB3 -0.03 -0.02 0.14 -0.04 3.20 3.25 2fy3A1 HIS 106 HD2 0.02 -0.02 -0.04 -0.04 6.97 6.88 2fy3A1 HIS 106 HE1 0.01 0.00 -0.06 -0.04 7.75 7.66 2fy3A1 PHE 107 H -0.25 0.29 -0.14 -0.55 8.34 7.67 2fy3A1 PHE 107 HA -0.12 0.14 0.89 -0.75 4.62 4.78 2fy3A1 PHE 107 HB2 -0.08 0.23 0.07 -0.04 3.15 3.33 2fy3A1 PHE 107 HB3 -0.05 -0.00 0.02 -0.04 3.06 2.98 2fy3A1 PHE 107 HD2 -0.05 0.15 -0.24 -0.04 7.28 7.10 2fy3A1 PHE 107 HE2 -0.10 0.04 -0.16 -0.04 7.38 7.11 2fy3A1 PHE 107 HZ -1.04 0.01 -0.10 -0.04 7.32 6.15 2fy3A1 PRO 108 HA -0.13 0.07 0.40 -0.51 4.44 4.27 2fy3A1 PRO 108 HB2 0.00 -0.07 0.09 -0.04 2.28 2.26 2fy3A1 PRO 108 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2fy3A1 PRO 108 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 2fy3A1 PRO 108 HG3 -0.17 0.04 -0.01 -0.04 2.03 1.85 2fy3A1 PRO 108 HD2 0.03 0.01 0.21 -0.04 3.68 3.90 2fy3A1 PRO 108 HD3 -0.19 0.42 -0.25 -0.04 3.65 3.59 2fy3A1 GLY 109 H 0.02 0.07 -0.08 -0.55 8.43 7.89 2fy3A1 GLY 109 HA2 0.01 0.31 0.92 -0.51 4.01 4.74 2fy3A1 GLY 109 HA3 0.01 -0.04 0.30 -0.51 4.01 3.77 2fy3A1 THR 110 H 0.00 0.22 0.17 -0.55 8.28 8.12 2fy3A1 THR 110 HA -0.03 0.19 0.48 -0.75 4.39 4.27 2fy3A1 THR 110 HB -0.02 -0.02 0.12 -0.04 4.32 4.36 2fy3A1 THR 110 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.10 2fy3A1 ASP 111 H 0.03 0.10 -0.16 -0.55 8.40 7.81 2fy3A1 ASP 111 HA 0.17 0.13 0.44 -0.75 4.63 4.62 2fy3A1 ASP 111 HB2 0.10 -0.01 0.00 -0.04 2.71 2.76 2fy3A1 ASP 111 HB3 0.30 0.06 0.03 -0.04 2.70 3.05 2fy3A1 ASP 112 H -0.02 0.20 -0.51 -0.55 8.40 7.53 2fy3A1 ASP 112 HA -0.02 0.11 0.50 -0.75 4.63 4.47 2fy3A1 ASP 112 HB2 0.03 0.18 0.11 -0.04 2.71 3.00 2fy3A1 ASP 112 HB3 0.17 0.12 0.08 -0.04 2.70 3.03 2fy3A1 GLN 113 H -0.32 0.25 -0.17 -0.55 8.47 7.68 2fy3A1 GLN 113 HA -2.11 0.08 0.35 -0.75 4.36 1.93 2fy3A1 GLN 113 HB2 -0.37 0.09 0.05 -0.04 2.15 1.88 2fy3A1 GLN 113 HB3 -0.22 0.09 0.20 -0.04 2.02 2.04 2fy3A1 GLN 113 HG2 -0.13 -0.03 -0.44 -0.04 2.40 1.76 2fy3A1 GLN 113 HG3 -0.14 0.04 -0.27 -0.04 2.39 1.98 2fy3A1 GLN 113 HE21 0.02 0.00 -0.06 -0.04 6.97 6.89 2fy3A1 GLN 113 HE22 0.04 0.56 -0.08 -0.04 7.69 8.17 2fy3A1 LEU 114 H -0.09 0.52 -0.09 -0.55 8.37 8.16 2fy3A1 LEU 114 HA -0.00 0.06 0.34 -0.75 4.35 3.99 2fy3A1 LEU 114 HB2 0.18 -0.02 0.10 -0.04 1.64 1.86 2fy3A1 LEU 114 HB3 -0.03 0.01 -0.01 -0.04 1.64 1.57 2fy3A1 LEU 114 HG -0.07 0.27 0.03 -0.04 1.64 1.83 2fy3A1 LEU 114 HD13 -0.23 -0.02 -0.15 -0.04 0.93 0.49 2fy3A1 LEU 114 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 2fy3A1 ARG 115 H 0.11 0.54 -0.27 -0.55 8.46 8.28 2fy3A1 ARG 115 HA 0.08 0.00 0.43 -0.75 4.34 4.10 2fy3A1 ARG 115 HB2 -0.02 0.10 0.19 -0.04 1.90 2.12 2fy3A1 ARG 115 HB3 -0.06 -0.01 -0.01 -0.04 1.80 1.69 2fy3A1 ARG 115 HG2 -0.54 -0.05 0.05 -0.04 1.67 1.10 2fy3A1 ARG 115 HG3 -0.40 0.07 0.09 -0.04 1.67 1.38 2fy3A1 ARG 115 HD2 -0.16 0.01 0.00 -0.04 3.22 3.04 2fy3A1 ARG 115 HD3 -0.37 -0.04 -0.01 -0.04 3.22 2.76 2fy3A1 PHE 116 H 0.05 0.42 -0.41 -0.55 8.34 7.85 2fy3A1 PHE 116 HA 0.04 0.04 0.40 -0.75 4.62 4.35 2fy3A1 PHE 116 HB2 0.01 0.08 0.11 -0.04 3.15 3.31 2fy3A1 PHE 116 HB3 -0.09 0.17 0.14 -0.04 3.06 3.24 2fy3A1 PHE 116 HD2 0.23 0.01 -0.15 -0.04 7.28 7.33 2fy3A1 PHE 116 HE2 0.22 0.01 -0.07 -0.04 7.38 7.50 2fy3A1 PHE 116 HZ 0.20 -0.01 -0.07 -0.04 7.32 7.39 2fy3A1 ALA 117 H 0.16 0.58 -0.06 -0.55 8.40 8.52 2fy3A1 ALA 117 HA 0.15 0.00 0.31 -0.75 4.34 4.04 2fy3A1 ALA 117 HB3 0.08 0.03 0.03 -0.04 1.41 1.52 2fy3A1 ALA 118 H 0.07 0.67 -0.24 -0.55 8.40 8.34 2fy3A1 ALA 118 HA 0.02 -0.01 0.34 -0.75 4.34 3.93 2fy3A1 ALA 118 HB3 0.09 0.04 0.08 -0.04 1.41 1.58 2fy3A1 SER 119 H -0.05 0.65 -0.11 -0.55 8.46 8.40 2fy3A1 SER 119 HA -0.05 -0.03 0.44 -0.75 4.49 4.09 2fy3A1 SER 119 HB2 -0.08 -0.02 0.15 -0.04 3.95 3.96 2fy3A1 SER 119 HB3 -0.22 0.12 0.21 -0.04 3.93 3.99 2fy3A1 LEU 120 H -0.20 0.71 -0.14 -0.55 8.37 8.19 2fy3A1 LEU 120 HA -0.23 0.03 0.41 -0.75 4.35 3.80 2fy3A1 LEU 120 HB2 -0.30 0.02 0.00 -0.04 1.64 1.32 2fy3A1 LEU 120 HB3 -0.07 0.08 0.08 -0.04 1.64 1.68 2fy3A1 LEU 120 HG -0.21 -0.05 -0.06 -0.04 1.64 1.28 2fy3A1 LEU 120 HD13 0.35 -0.01 -0.11 -0.04 0.93 1.12 2fy3A1 LEU 120 HD23 -0.47 -0.01 -0.37 -0.04 0.89 0.00 2fy3A1 ILE 121 H -0.09 0.77 -0.08 -0.55 8.25 8.30 2fy3A1 ILE 121 HA -0.16 -0.00 0.38 -0.75 4.18 3.65 2fy3A1 ILE 121 HB -0.04 0.10 0.13 -0.04 1.89 2.04 2fy3A1 ILE 121 HG12 -0.03 -0.06 -0.04 -0.04 1.49 1.32 2fy3A1 ILE 121 HG13 -0.02 0.27 0.06 -0.04 1.21 1.49 2fy3A1 ILE 121 HG23 -0.05 -0.02 -0.13 -0.04 0.93 0.69 2fy3A1 ILE 121 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.71 2fy3A1 SER 122 H -0.08 0.57 -0.28 -0.55 8.46 8.13 2fy3A1 SER 122 HA -0.08 0.00 0.36 -0.75 4.49 4.02 2fy3A1 SER 122 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 2fy3A1 SER 122 HB3 -0.03 0.20 0.20 -0.04 3.93 4.25 2fy3A1 GLY 123 H -0.17 0.51 -0.23 -0.55 8.43 7.99 2fy3A1 GLY 123 HA2 -0.84 0.00 0.37 -0.51 4.01 3.04 2fy3A1 GLY 123 HA3 -0.28 0.08 0.30 -0.51 4.01 3.61 2fy3A1 VAL 124 H -0.23 0.52 -0.26 -0.55 8.24 7.72 2fy3A1 VAL 124 HA -0.11 -0.01 0.40 -0.75 4.13 3.65 2fy3A1 VAL 124 HB -0.23 0.15 0.13 -0.04 2.12 2.13 2fy3A1 VAL 124 HG13 -0.29 -0.02 -0.16 -0.04 0.97 0.46 2fy3A1 VAL 124 HG23 -0.47 0.07 -0.03 -0.04 0.95 0.47 2fy3A1 LEU 125 H -0.17 0.60 -0.10 -0.55 8.37 8.15 2fy3A1 LEU 125 HA -0.20 0.00 0.36 -0.75 4.35 3.76 2fy3A1 LEU 125 HB2 -0.11 0.14 0.13 -0.04 1.64 1.76 2fy3A1 LEU 125 HB3 -0.10 -0.05 -0.03 -0.04 1.64 1.42 2fy3A1 LEU 125 HG -0.12 0.16 0.02 -0.04 1.64 1.66 2fy3A1 LEU 125 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.77 2fy3A1 LEU 125 HD23 -0.12 -0.03 -0.09 -0.04 0.89 0.61 2fy3A1 SER 126 H -0.16 0.58 -0.19 -0.55 8.46 8.14 2fy3A1 SER 126 HA -0.06 0.00 0.42 -0.75 4.49 4.10 2fy3A1 SER 126 HB2 -0.09 0.02 0.09 -0.04 3.95 3.92 2fy3A1 SER 126 HB3 -0.29 0.14 0.11 -0.04 3.93 3.85 2fy3A1 TYR 127 H -0.02 0.51 -0.25 -0.55 8.29 7.98 2fy3A1 TYR 127 HA -0.23 0.01 0.48 -0.75 4.56 4.07 2fy3A1 TYR 127 HB2 -0.12 0.09 0.09 -0.04 3.06 3.09 2fy3A1 TYR 127 HB3 -0.07 0.11 0.14 -0.04 2.98 3.11 2fy3A1 TYR 127 HD2 -0.51 0.03 -0.09 -0.04 7.15 6.55 2fy3A1 TYR 127 HE2 -0.13 0.01 -0.03 -0.04 6.85 6.66 2fy3A1 LYS 128 H -0.14 0.70 -0.07 -0.55 8.42 8.36 2fy3A1 LYS 128 HA -0.05 -0.00 0.45 -0.75 4.32 3.97 2fy3A1 LYS 128 HB2 -0.63 0.07 0.09 -0.04 1.87 1.36 2fy3A1 LYS 128 HB3 -0.25 0.11 0.08 -0.04 1.79 1.69 2fy3A1 LYS 128 HG2 -0.12 -0.04 -0.08 -0.04 1.46 1.18 2fy3A1 LYS 128 HG3 -0.03 -0.05 0.06 -0.04 1.46 1.40 2fy3A1 LYS 128 HD2 -0.52 0.02 -0.03 -0.04 1.69 1.12 2fy3A1 LYS 128 HD3 -0.22 -0.02 -0.05 -0.04 1.68 1.35 2fy3A1 LYS 128 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.95 2fy3A1 LYS 128 HE3 -0.05 0.07 -0.03 -0.04 2.99 2.93 2fy3A1 ALA 129 H -0.13 0.43 -0.38 -0.55 8.40 7.77 2fy3A1 ALA 129 HA -0.10 0.02 0.38 -0.75 4.34 3.88 2fy3A1 ALA 129 HB3 -0.07 0.06 0.07 -0.04 1.41 1.44 2fy3A1 LEU 130 H -0.19 0.39 -0.27 -0.55 8.37 7.75 2fy3A1 LEU 130 HA -0.13 0.02 0.35 -0.75 4.35 3.83 2fy3A1 LEU 130 HB2 -0.47 0.20 0.14 -0.04 1.64 1.47 2fy3A1 LEU 130 HB3 -0.26 -0.07 -0.12 -0.04 1.64 1.15 2fy3A1 LEU 130 HG -0.10 0.28 0.11 -0.04 1.64 1.89 2fy3A1 LEU 130 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.74 2fy3A1 LEU 130 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2fy3A1 LEU 131 H -0.36 0.54 -0.18 -0.55 8.37 7.82 2fy3A1 LEU 131 HA -0.36 -0.05 0.38 -0.75 4.35 3.56 2fy3A1 LEU 131 HB2 -0.34 0.04 0.12 -0.04 1.64 1.41 2fy3A1 LEU 131 HB3 -0.14 0.15 0.24 -0.04 1.64 1.84 2fy3A1 LEU 131 HG -0.45 -0.09 -0.12 -0.04 1.64 0.94 2fy3A1 LEU 131 HD13 0.11 0.02 0.04 -0.04 0.93 1.06 2fy3A1 LEU 131 HD23 -0.17 -0.02 -0.29 -0.04 0.89 0.37 2fy3A1 ASP 132 H -0.14 0.81 0.03 -0.55 8.40 8.54 2fy3A1 ASP 132 HA -0.10 0.01 0.39 -0.75 4.63 4.18 2fy3A1 ASP 132 HB2 -0.10 0.05 0.08 -0.04 2.71 2.70 2fy3A1 ASP 132 HB3 -0.08 -0.05 0.09 -0.04 2.70 2.62 2fy3A1 SER 133 H -0.17 0.37 -0.57 -0.55 8.46 7.55 2fy3A1 SER 133 HA -0.14 0.10 0.72 -0.75 4.49 4.41 2fy3A1 SER 133 HB2 -0.03 -0.09 0.13 -0.04 3.95 3.93 2fy3A1 SER 133 HB3 -0.06 -0.00 0.06 -0.04 3.93 3.89 2fy3A1 HIS 134 H -0.29 0.55 -0.35 -0.55 8.41 7.77 2fy3A1 HIS 134 HA 0.04 0.03 0.37 -0.75 4.63 4.31 2fy3A1 HIS 134 HB2 0.03 0.13 0.06 -0.04 3.26 3.44 2fy3A1 HIS 134 HB3 0.06 -0.09 0.18 -0.04 3.20 3.31 2fy3A1 HIS 134 HD2 0.03 -0.01 -0.15 -0.04 6.97 6.80 2fy3A1 HIS 134 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.65 2fy3A1 SER 135 H -0.08 0.63 -0.17 -0.55 8.46 8.30 2fy3A1 SER 135 HA -0.01 0.14 0.60 -0.75 4.49 4.46 2fy3A1 SER 135 HB2 -0.08 -0.04 0.03 -0.04 3.95 3.81 2fy3A1 SER 135 HB3 -0.04 -0.07 0.09 -0.04 3.93 3.87 2fy3A1 ILE 136 H -0.15 0.10 -0.32 -0.55 8.25 7.33 2fy3A1 ILE 136 HA -0.17 0.09 0.47 -0.75 4.18 3.82 2fy3A1 ILE 136 HB -0.37 -0.03 0.02 -0.04 1.89 1.47 2fy3A1 ILE 136 HG12 -0.44 0.03 -0.10 -0.04 1.49 0.95 2fy3A1 ILE 136 HG13 -0.39 -0.03 -0.33 -0.04 1.21 0.43 2fy3A1 ILE 136 HG23 -0.55 0.01 -0.20 -0.04 0.93 0.15 2fy3A1 ILE 136 HD13 -0.59 0.00 -0.04 -0.04 0.88 0.21 2fy3A1 PRO 137 HA -0.04 -0.01 0.35 -0.51 4.44 4.23 2fy3A1 PRO 137 HB2 -0.02 -0.04 0.02 -0.04 2.28 2.20 2fy3A1 PRO 137 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 2fy3A1 PRO 137 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.04 2fy3A1 PRO 137 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 2fy3A1 PRO 137 HD2 -0.06 0.01 0.16 -0.04 3.68 3.75 2fy3A1 PRO 137 HD3 -0.06 0.32 0.36 -0.04 3.65 4.24 2fy3A1 THR 138 H -0.03 0.08 0.15 -0.55 8.28 7.93 2fy3A1 THR 138 HA -0.04 0.01 0.42 -0.75 4.39 4.02 2fy3A1 THR 138 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 2fy3A1 THR 138 HG23 0.00 0.06 -0.01 -0.04 1.22 1.24 2fy3A1 ASP 139 H 0.01 0.06 0.18 -0.55 8.40 8.10 2fy3A1 ASP 139 HA 0.02 0.08 0.42 -0.75 4.63 4.40 2fy3A1 ASP 139 HB2 0.08 -0.03 0.02 -0.04 2.71 2.74 2fy3A1 ASP 139 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 2fy3A1 CYS 140 H 0.02 0.12 0.17 -0.55 8.50 8.26 2fy3A1 CYS 140 HA -0.00 0.34 0.73 -0.75 4.58 4.89 2fy3A1 CYS 140 HB2 0.01 -0.13 0.01 -0.04 2.97 2.82 2fy3A1 CYS 140 HB3 -0.00 0.20 -0.09 -0.04 2.97 3.04 2fy3A1 ALA 141 H -0.02 0.78 0.02 -0.55 8.40 8.64 2fy3A1 ALA 141 HA -0.01 0.00 0.27 -0.75 4.34 3.85 2fy3A1 ALA 141 HB3 -0.04 -0.03 0.13 -0.04 1.41 1.43 2fy3A1 LYS 142 H 0.01 0.52 -0.66 -0.55 8.42 7.74 2fy3A1 LYS 142 HA 0.01 0.05 0.14 -0.75 4.32 3.77 2fy3A1 LYS 142 HB2 0.02 0.14 -0.08 -0.04 1.87 1.91 2fy3A1 LYS 142 HB3 0.02 -0.05 0.08 -0.04 1.79 1.81 2fy3A1 LYS 142 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 2fy3A1 LYS 142 HG3 0.02 0.03 -0.12 -0.04 1.46 1.35 2fy3A1 LYS 142 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 2fy3A1 LYS 142 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 2fy3A1 LYS 142 HE2 0.03 0.02 -0.01 -0.04 2.99 3.00 2fy3A1 LYS 142 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2fy3A1 GLY 147 HA2 -0.01 -0.05 -0.40 -0.51 4.01 3.05 2fy3A1 GLY 147 HA3 -0.01 -0.09 -0.36 -0.51 4.01 3.04 2fy3A1 GLN 148 H -0.03 0.05 0.04 -0.55 8.47 7.99 2fy3A1 GLN 148 HA -0.02 0.13 0.56 -0.75 4.36 4.28 2fy3A1 GLN 148 HB2 -0.06 0.11 0.14 -0.04 2.15 2.31 2fy3A1 GLN 148 HB3 -0.04 -0.05 0.11 -0.04 2.02 2.00 2fy3A1 GLN 148 HG2 -0.05 -0.12 0.12 -0.04 2.40 2.31 2fy3A1 GLN 148 HG3 -0.09 0.10 -0.05 -0.04 2.39 2.31 2fy3A1 GLN 148 HE21 -0.06 0.00 0.02 -0.04 6.97 6.89 2fy3A1 GLN 148 HE22 -0.04 -0.04 0.03 -0.04 7.69 7.59 2fy3A1 PRO 149 HA -0.01 0.22 0.48 -0.51 4.44 4.62 2fy3A1 PRO 149 HB2 -0.03 -0.03 -0.00 -0.04 2.28 2.18 2fy3A1 PRO 149 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2fy3A1 PRO 149 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.05 2fy3A1 PRO 149 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2fy3A1 PRO 149 HD2 -0.03 0.09 0.22 -0.04 3.68 3.91 2fy3A1 PRO 149 HD3 -0.02 0.12 0.27 -0.04 3.65 3.98 2fy3A1 LEU 150 H -0.00 0.43 0.22 -0.55 8.37 8.48 2fy3A1 LEU 150 HA -0.05 0.26 0.86 -0.75 4.35 4.67 2fy3A1 LEU 150 HB2 0.04 -0.06 -0.11 -0.04 1.64 1.47 2fy3A1 LEU 150 HB3 0.01 -0.05 -0.06 -0.04 1.64 1.50 2fy3A1 LEU 150 HG -0.01 0.04 -0.64 -0.04 1.64 0.99 2fy3A1 LEU 150 HD13 0.02 -0.04 -0.31 -0.04 0.93 0.55 2fy3A1 LEU 150 HD23 -0.06 0.01 -0.34 -0.04 0.89 0.46 2fy3A1 CYS 151 H -0.01 0.95 0.29 -0.55 8.50 9.17 2fy3A1 CYS 151 HA 0.03 -0.03 0.46 -0.75 4.58 4.29 2fy3A1 CYS 151 HB2 0.01 0.20 0.02 -0.04 2.97 3.16 2fy3A1 CYS 151 HB3 0.02 0.05 0.18 -0.04 2.97 3.18 2fy3A1 MET 152 H 0.11 0.12 0.23 -0.55 8.47 8.38 2fy3A1 MET 152 HA 0.30 0.21 0.91 -0.75 4.52 5.18 2fy3A1 MET 152 HB2 0.21 0.02 0.09 -0.04 2.15 2.42 2fy3A1 MET 152 HB3 0.16 0.01 0.17 -0.04 2.03 2.32 2fy3A1 MET 152 HG2 0.07 0.18 -0.03 -0.04 2.63 2.81 2fy3A1 MET 152 HG3 0.03 0.06 0.03 -0.04 2.56 2.64 2fy3A1 MET 152 HE3 -0.40 0.08 -0.10 -0.04 2.10 1.63 2fy3A1 LYS 153 H 0.14 0.06 -0.01 -0.55 8.42 8.05 2fy3A1 LYS 153 HA 0.30 0.11 0.38 -0.75 4.32 4.35 2fy3A1 LYS 153 HB2 0.07 -0.05 0.14 -0.04 1.87 2.00 2fy3A1 LYS 153 HB3 0.08 0.02 0.05 -0.04 1.79 1.90 2fy3A1 LYS 153 HG2 0.12 0.06 -0.15 -0.04 1.46 1.45 2fy3A1 LYS 153 HG3 0.07 0.02 0.05 -0.04 1.46 1.55 2fy3A1 LYS 153 HD2 0.03 -0.06 0.02 -0.04 1.69 1.65 2fy3A1 LYS 153 HD3 0.05 0.04 -0.03 -0.04 1.68 1.70 2fy3A1 LYS 153 HE2 0.08 0.06 -0.06 -0.04 2.99 3.03 2fy3A1 LYS 153 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 2fy3A1 GLN 154 H 0.10 0.10 -0.27 -0.55 8.47 7.85 2fy3A1 GLN 154 HA 0.10 0.22 0.36 -0.75 4.36 4.29 2fy3A1 GLN 154 HB2 -0.10 -0.03 0.02 -0.04 2.15 2.00 2fy3A1 GLN 154 HB3 -0.04 -0.02 -0.00 -0.04 2.02 1.92 2fy3A1 GLN 154 HG2 0.09 0.23 0.12 -0.04 2.40 2.80 2fy3A1 GLN 154 HG3 0.04 -0.02 0.01 -0.04 2.39 2.38 2fy3A1 GLN 154 HE21 -0.01 -0.09 0.09 -0.04 6.97 6.92 2fy3A1 GLN 154 HE22 -0.01 0.25 0.08 -0.04 7.69 7.97 2fy3A1 TYR 155 H 0.15 0.27 -0.35 -0.55 8.29 7.81 2fy3A1 TYR 155 HA -0.21 0.03 0.39 -0.75 4.56 4.02 2fy3A1 TYR 155 HB2 -0.22 0.26 0.15 -0.04 3.06 3.20 2fy3A1 TYR 155 HB3 -0.34 -0.00 -0.00 -0.04 2.98 2.59 2fy3A1 TYR 155 HD2 -0.02 0.01 0.06 -0.04 7.15 7.16 2fy3A1 TYR 155 HE2 0.04 0.00 -0.01 -0.04 6.85 6.84 2fy3A1 TYR 156 H 0.26 0.33 -0.20 -0.55 8.29 8.12 2fy3A1 TYR 156 HA 0.07 0.07 0.49 -0.75 4.56 4.44 2fy3A1 TYR 156 HB2 0.07 0.11 0.09 -0.04 3.06 3.29 2fy3A1 TYR 156 HB3 0.07 0.00 0.13 -0.04 2.98 3.14 2fy3A1 TYR 156 HD2 0.09 0.02 0.02 -0.04 7.15 7.24 2fy3A1 TYR 156 HE2 0.09 0.02 -0.04 -0.04 6.85 6.87 2fy3A1 GLY 157 H 0.05 0.38 -0.62 -0.55 8.43 7.70 2fy3A1 GLY 157 HA2 0.12 0.14 0.72 -0.51 4.01 4.48 2fy3A1 GLY 157 HA3 0.15 0.07 0.23 -0.51 4.01 3.94 2fy3A1 LEU 158 H -0.19 0.33 -0.24 -0.55 8.37 7.71 2fy3A1 LEU 158 HA -0.56 0.05 0.35 -0.75 4.35 3.45 2fy3A1 LEU 158 HB2 -0.63 0.13 0.18 -0.04 1.64 1.28 2fy3A1 LEU 158 HB3 -1.44 -0.02 -0.04 -0.04 1.64 0.10 2fy3A1 LEU 158 HG -0.74 0.04 0.03 -0.04 1.64 0.93 2fy3A1 LEU 158 HD13 -0.12 0.02 0.04 -0.04 0.93 0.82 2fy3A1 LEU 158 HD23 -1.14 -0.02 -0.09 -0.04 0.89 -0.40 2fy3A1 PHE 159 H -0.05 0.07 -0.12 -0.55 8.34 7.69 2fy3A1 PHE 159 HA 0.09 0.35 1.08 -0.75 4.62 5.40 2fy3A1 PHE 159 HB2 0.03 -0.03 0.03 -0.04 3.15 3.14 2fy3A1 PHE 159 HB3 0.04 0.07 0.25 -0.04 3.06 3.38 2fy3A1 PHE 159 HD2 0.07 0.14 -0.01 -0.04 7.28 7.44 2fy3A1 PHE 159 HE2 0.21 -0.03 -0.09 -0.04 7.38 7.43 2fy3A1 PHE 159 HZ 0.19 -0.05 -0.07 -0.04 7.32 7.35 2fy3A1 SER 160 H 0.13 0.04 -0.24 -0.55 8.46 7.84 2fy3A1 SER 160 HA 0.12 0.34 0.96 -0.75 4.49 5.16 2fy3A1 SER 160 HB2 0.10 -0.07 0.24 -0.04 3.95 4.18 2fy3A1 SER 160 HB3 0.13 -0.02 -0.01 -0.04 3.93 3.99 2fy3A1 SER 161 H 0.15 0.17 -0.19 -0.55 8.46 8.04 2fy3A1 SER 161 HA 0.14 0.40 1.26 -0.75 4.49 5.54 2fy3A1 SER 161 HB2 0.14 0.01 0.10 -0.04 3.95 4.16 2fy3A1 SER 161 HB3 0.10 -0.07 -0.01 -0.04 3.93 3.91 2fy3A1 TYR 162 H 0.19 0.53 0.36 -0.55 8.29 8.81 2fy3A1 TYR 162 HA 0.12 0.17 0.71 -0.75 4.56 4.80 2fy3A1 TYR 162 HB2 0.09 0.24 -0.07 -0.04 3.06 3.28 2fy3A1 TYR 162 HB3 0.09 -0.06 0.06 -0.04 2.98 3.02 2fy3A1 TYR 162 HD2 0.14 0.02 -0.23 -0.04 7.15 7.04 2fy3A1 TYR 162 HE2 0.35 -0.07 -0.20 -0.04 6.85 6.89 2fy3A1 ARG 163 H -0.49 0.55 0.12 -0.55 8.46 8.09 2fy3A1 ARG 163 HA -0.03 0.20 1.19 -0.75 4.34 4.95 2fy3A1 ARG 163 HB2 -0.08 -0.03 -0.02 -0.04 1.90 1.72 2fy3A1 ARG 163 HB3 -0.13 0.05 0.20 -0.04 1.80 1.88 2fy3A1 ARG 163 HG2 -0.03 0.00 -0.31 -0.04 1.67 1.30 2fy3A1 ARG 163 HG3 -0.03 -0.02 -0.20 -0.04 1.67 1.38 2fy3A1 ARG 163 HD2 -0.06 -0.08 -0.11 -0.04 3.22 2.92 2fy3A1 ARG 163 HD3 -0.05 0.02 -0.07 -0.04 3.22 3.07 2fy3A1 LEU 164 H 0.09 0.53 0.27 -0.55 8.37 8.71 2fy3A1 LEU 164 HA 0.19 0.07 0.53 -0.75 4.35 4.37 2fy3A1 LEU 164 HB2 0.08 -0.04 0.17 -0.04 1.64 1.81 2fy3A1 LEU 164 HB3 0.06 0.08 0.02 -0.04 1.64 1.76 2fy3A1 LEU 164 HG 0.32 0.02 -0.02 -0.04 1.64 1.91 2fy3A1 LEU 164 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 2fy3A1 LEU 164 HD23 0.33 -0.00 -0.05 -0.04 0.89 1.13 2fy3A1 PRO 165 HA -0.01 0.09 0.54 -0.51 4.44 4.55 2fy3A1 PRO 165 HB2 -0.20 0.09 -0.03 -0.04 2.28 2.10 2fy3A1 PRO 165 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 2fy3A1 PRO 165 HG2 -0.53 -0.01 -0.02 -0.04 2.03 1.43 2fy3A1 PRO 165 HG3 -1.73 0.00 -0.13 -0.04 2.03 0.13 2fy3A1 PRO 165 HD2 -0.08 0.04 0.20 -0.04 3.68 3.80 2fy3A1 PRO 165 HD3 0.06 0.19 0.19 -0.04 3.65 4.05 2fy3A1 GLY 166 H -0.03 0.25 0.02 -0.55 8.43 8.13 2fy3A1 GLY 166 HA2 -0.03 0.15 0.79 -0.51 4.01 4.41 2fy3A1 GLY 166 HA3 -0.01 0.34 0.16 -0.51 4.01 3.99 2fy3A1 HIS 167 H 0.08 0.15 0.11 -0.55 8.41 8.21 2fy3A1 HIS 167 HA -0.04 0.09 0.47 -0.75 4.63 4.40 2fy3A1 HIS 167 HB2 -0.04 0.02 0.08 -0.04 3.26 3.28 2fy3A1 HIS 167 HB3 -0.03 -0.03 0.09 -0.04 3.20 3.19 2fy3A1 HIS 167 HD2 -0.02 -0.00 -0.07 -0.04 6.97 6.83 2fy3A1 HIS 167 HE1 -0.01 -0.03 -0.00 -0.04 7.75 7.66 2fy3A1 THR 168 H -0.01 -0.09 -0.06 -0.55 8.28 7.56 2fy3A1 THR 168 HA -0.17 0.24 0.85 -0.75 4.39 4.55 2fy3A1 THR 168 HB -0.09 0.04 0.03 -0.04 4.32 4.26 2fy3A1 THR 168 HG23 -0.23 -0.02 -0.19 -0.04 1.22 0.74 2fy3A1 GLN 169 H -0.02 -0.09 0.01 -0.55 8.47 7.83 2fy3A1 GLN 169 HA -0.03 0.37 0.74 -0.75 4.36 4.68 2fy3A1 GLN 169 HB2 -0.02 -0.03 -0.21 -0.04 2.15 1.85 2fy3A1 GLN 169 HB3 -0.00 -0.08 -0.00 -0.04 2.02 1.89 2fy3A1 GLN 169 HG2 -0.00 0.29 -0.14 -0.04 2.40 2.51 2fy3A1 GLN 169 HG3 -0.02 -0.00 -0.15 -0.04 2.39 2.18 2fy3A1 GLN 169 HE21 0.02 -0.04 -0.07 -0.04 6.97 6.84 2fy3A1 GLN 169 HE22 -0.01 0.03 -0.08 -0.04 7.69 7.59 2fy3A1 ASP 170 H -0.02 0.76 0.20 -0.55 8.40 8.80 2fy3A1 ASP 170 HA -0.01 0.03 0.47 -0.75 4.63 4.37 2fy3A1 ASP 170 HB2 -0.01 -0.03 0.12 -0.04 2.71 2.75 2fy3A1 ASP 170 HB3 -0.00 0.05 -0.03 -0.04 2.70 2.68 2fy3A1 THR 171 H 0.02 0.70 0.17 -0.55 8.28 8.62 2fy3A1 THR 171 HA 0.03 0.13 0.89 -0.75 4.39 4.68 2fy3A1 THR 171 HB 0.04 -0.03 0.06 -0.04 4.32 4.34 2fy3A1 THR 171 HG23 0.05 -0.01 -0.22 -0.04 1.22 1.00 2fy3A1 LEU 172 H 0.04 0.16 0.07 -0.55 8.37 8.10 2fy3A1 LEU 172 HA 0.04 0.20 0.86 -0.75 4.35 4.70 2fy3A1 LEU 172 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.57 2fy3A1 LEU 172 HB3 0.05 -0.05 0.13 -0.04 1.64 1.72 2fy3A1 LEU 172 HG 0.07 0.03 -0.31 -0.04 1.64 1.38 2fy3A1 LEU 172 HD13 0.02 0.04 -0.15 -0.04 0.93 0.80 2fy3A1 LEU 172 HD23 0.06 -0.02 -0.19 -0.04 0.89 0.70 2fy3A1 VAL 173 H 0.12 0.76 0.40 -0.55 8.24 8.97 2fy3A1 VAL 173 HA 0.08 0.06 0.80 -0.75 4.13 4.32 2fy3A1 VAL 173 HB 0.18 0.04 0.15 -0.04 2.12 2.45 2fy3A1 VAL 173 HG13 0.08 -0.00 -0.16 -0.04 0.97 0.84 2fy3A1 VAL 173 HG23 0.12 -0.00 -0.08 -0.04 0.95 0.95 2fy3A1 ALA 174 H 0.07 0.14 0.16 -0.55 8.40 8.23 2fy3A1 ALA 174 HA 0.09 0.37 1.00 -0.75 4.34 5.05 2fy3A1 ALA 174 HB3 0.07 -0.01 0.03 -0.04 1.41 1.46 2fy3A1 GLN 175 H 0.08 0.60 0.24 -0.55 8.47 8.86 2fy3A1 GLN 175 HA 0.05 -0.06 0.49 -0.75 4.36 4.09 2fy3A1 GLN 175 HB2 0.06 0.06 0.12 -0.04 2.15 2.35 2fy3A1 GLN 175 HB3 0.07 -0.01 0.15 -0.04 2.02 2.19 2fy3A1 GLN 175 HG2 0.03 0.03 0.02 -0.04 2.40 2.44 2fy3A1 GLN 175 HG3 0.04 0.18 -0.29 -0.04 2.39 2.27 2fy3A1 GLN 175 HE21 0.01 -0.16 0.06 -0.04 6.97 6.84 2fy3A1 GLN 175 HE22 0.02 0.04 0.12 -0.04 7.69 7.83 2fy3A1 ASN 176 H 0.03 0.07 0.17 -0.55 8.53 8.26 2fy3A1 ASN 176 HA 0.03 0.10 0.49 -0.75 4.76 4.63 2fy3A1 ASN 176 HB2 0.02 0.09 0.13 -0.04 2.88 3.09 2fy3A1 ASN 176 HB3 0.02 -0.00 0.09 -0.04 2.79 2.86 2fy3A1 ASN 176 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2fy3A1 ASN 176 HD22 0.02 0.08 -0.02 -0.04 7.74 7.77 2fy3A1 SER 177 H 0.03 0.12 0.18 -0.55 8.46 8.24 2fy3A1 SER 177 HA 0.04 0.20 0.44 -0.75 4.49 4.42 2fy3A1 SER 177 HB2 0.03 0.07 0.07 -0.04 3.95 4.08 2fy3A1 SER 177 HB3 0.04 0.05 0.15 -0.04 3.93 4.13 2fy3A1 SER 178 H 0.02 0.04 -0.03 -0.55 8.46 7.94 2fy3A1 SER 178 HA 0.01 0.11 0.39 -0.75 4.49 4.25 2fy3A1 SER 178 HB2 0.02 -0.01 0.10 -0.04 3.95 4.01 2fy3A1 SER 178 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 2fy3A1 ILE 179 H 0.02 0.03 -0.96 -0.55 8.25 6.78 2fy3A1 ILE 179 HA 0.01 0.18 0.71 -0.75 4.18 4.32 2fy3A1 ILE 179 HB 0.02 -0.06 0.07 -0.04 1.89 1.89 2fy3A1 ILE 179 HG12 0.01 -0.15 -0.20 -0.04 1.49 1.11 2fy3A1 ILE 179 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.14 2fy3A1 ILE 179 HG23 0.01 0.01 0.10 -0.04 0.93 1.01 2fy3A1 ILE 179 HD13 0.01 0.05 -0.13 -0.04 0.88 0.77 2fy3A1 MET 180 H 0.00 0.33 -0.46 -0.55 8.47 7.80 2fy3A1 MET 180 HA 0.01 0.12 0.66 -0.75 4.52 4.55 2fy3A1 MET 180 HB2 -0.02 -0.02 0.19 -0.04 2.15 2.26 2fy3A1 MET 180 HB3 -0.02 -0.03 0.06 -0.04 2.03 2.00 2fy3A1 MET 180 HG2 0.03 0.05 -0.02 -0.04 2.63 2.65 2fy3A1 MET 180 HG3 0.02 0.14 0.29 -0.04 2.56 2.96 2fy3A1 MET 180 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 2fy3A1 PRO 181 HA 0.01 -0.05 0.24 -0.51 4.44 4.12 2fy3A1 PRO 181 HB2 0.07 0.16 -0.09 -0.04 2.28 2.38 2fy3A1 PRO 181 HB3 0.05 -0.00 0.10 -0.04 2.02 2.13 2fy3A1 PRO 181 HG2 -0.01 -0.10 -0.03 -0.04 2.03 1.85 2fy3A1 PRO 181 HG3 -0.00 0.23 0.13 -0.04 2.03 2.34 2fy3A1 PRO 181 HD2 -0.00 0.03 0.25 -0.04 3.68 3.91 2fy3A1 PRO 181 HD3 0.01 0.23 0.30 -0.04 3.65 4.15 2fy3A1 GLU 182 H 0.00 0.16 0.04 -0.55 8.60 8.25 2fy3A1 GLU 182 HA -0.03 0.09 0.75 -0.75 4.29 4.35 2fy3A1 GLU 182 HB2 -0.03 0.13 -0.11 -0.04 2.09 2.04 2fy3A1 GLU 182 HB3 -0.01 -0.08 0.14 -0.04 1.99 2.00 2fy3A1 GLU 182 HG2 -0.00 -0.10 -0.00 -0.04 2.34 2.19 2fy3A1 GLU 182 HG3 -0.01 -0.04 -0.13 -0.04 2.34 2.11 2fy3A1 PRO 183 HA -0.02 0.24 0.52 -0.51 4.44 4.67 2fy3A1 PRO 183 HB2 0.00 -0.06 -0.16 -0.04 2.28 2.03 2fy3A1 PRO 183 HB3 -0.01 -0.15 0.17 -0.04 2.02 1.99 2fy3A1 PRO 183 HG2 0.00 0.00 -0.09 -0.04 2.03 1.90 2fy3A1 PRO 183 HG3 -0.01 -0.04 -0.01 -0.04 2.03 1.93 2fy3A1 PRO 183 HD2 -0.02 0.08 0.38 -0.04 3.68 4.09 2fy3A1 PRO 183 HD3 -0.01 0.03 0.11 -0.04 3.65 3.74 2fy3A1 GLU 184 H -0.02 0.38 0.27 -0.55 8.60 8.68 2fy3A1 GLU 184 HA 0.03 0.20 0.60 -0.75 4.29 4.37 2fy3A1 GLU 184 HB2 -0.06 -0.15 0.07 -0.04 2.09 1.91 2fy3A1 GLU 184 HB3 -0.07 0.06 0.04 -0.04 1.99 1.97 2fy3A1 GLU 184 HG2 -0.05 0.16 -0.05 -0.04 2.34 2.35 2fy3A1 GLU 184 HG3 -0.08 0.01 0.06 -0.04 2.34 2.28 2fy3A1 HIS 185 H -0.18 0.36 0.23 -0.55 8.41 8.26 2fy3A1 HIS 185 HA -0.02 0.13 1.03 -0.75 4.63 5.02 2fy3A1 HIS 185 HB2 -0.00 -0.02 -0.22 -0.04 3.26 2.98 2fy3A1 HIS 185 HB3 -0.02 -0.03 -0.37 -0.04 3.20 2.74 2fy3A1 HIS 185 HD2 -0.02 -0.04 -0.34 -0.04 6.97 6.53 2fy3A1 HIS 185 HE1 -0.04 0.03 -0.12 -0.04 7.75 7.58 2fy3A1 VAL 186 H 0.10 0.54 0.30 -0.55 8.24 8.63 2fy3A1 VAL 186 HA -0.01 0.04 1.07 -0.75 4.13 4.48 2fy3A1 VAL 186 HB 0.07 0.14 0.05 -0.04 2.12 2.34 2fy3A1 VAL 186 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 2fy3A1 VAL 186 HG23 0.06 0.02 -0.11 -0.04 0.95 0.88 2fy3A1 ILE 187 H 0.10 0.58 0.36 -0.55 8.25 8.73 2fy3A1 ILE 187 HA 0.16 0.26 0.98 -0.75 4.18 4.82 2fy3A1 ILE 187 HB 0.11 -0.00 0.10 -0.04 1.89 2.06 2fy3A1 ILE 187 HG12 0.09 -0.02 -0.20 -0.04 1.49 1.32 2fy3A1 ILE 187 HG13 -0.06 0.01 -0.09 -0.04 1.21 1.03 2fy3A1 ILE 187 HG23 0.22 -0.03 -0.28 -0.04 0.93 0.80 2fy3A1 ILE 187 HD13 0.05 0.00 -0.29 -0.04 0.88 0.60 2fy3A1 VAL 188 H 0.20 0.76 0.34 -0.55 8.24 8.99 2fy3A1 VAL 188 HA 0.15 0.17 1.01 -0.75 4.13 4.70 2fy3A1 VAL 188 HB 0.13 -0.04 0.12 -0.04 2.12 2.29 2fy3A1 VAL 188 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 2fy3A1 VAL 188 HG23 0.07 0.01 -0.10 -0.04 0.95 0.89 2fy3A1 ALA 189 H 0.15 0.46 0.14 -0.55 8.40 8.60 2fy3A1 ALA 189 HA 0.01 0.34 0.88 -0.75 4.34 4.81 2fy3A1 ALA 189 HB3 0.11 -0.04 -0.15 -0.04 1.41 1.29 2fy3A1 CYS 190 H 0.02 0.82 0.23 -0.55 8.50 9.03 2fy3A1 CYS 190 HA 0.01 0.15 0.80 -0.75 4.58 4.79 2fy3A1 CYS 190 HB2 -0.00 -0.01 -0.28 -0.04 2.97 2.64 2fy3A1 CYS 190 HB3 0.03 0.04 0.00 -0.04 2.97 2.99 2fy3A1 CYS 191 H -0.01 0.22 0.13 -0.55 8.50 8.30 2fy3A1 CYS 191 HA -0.01 0.03 0.34 -0.75 4.58 4.18 2fy3A1 CYS 191 HB2 0.05 0.24 0.10 -0.04 2.97 3.31 2fy3A1 CYS 191 HB3 0.02 0.02 0.21 -0.04 2.97 3.18 2fy3A1 ASN 192 H -0.07 0.02 -0.31 -0.55 8.53 7.62 2fy3A1 ASN 192 HA -0.16 -0.00 0.07 -0.75 4.76 3.91 2fy3A1 ASN 192 HB2 0.03 0.36 0.03 -0.04 2.88 3.26 2fy3A1 ASN 192 HB3 0.04 -0.12 0.10 -0.04 2.79 2.78 2fy3A1 ASN 192 HD21 -0.07 0.05 -0.13 -0.04 7.03 6.85 2fy3A1 ASN 192 HD22 0.07 0.09 -0.14 -0.04 7.74 7.72 2fy3A1 GLN 193 H -0.07 0.39 -0.64 -0.55 8.47 7.60 2fy3A1 GLN 193 HA -0.04 0.13 0.78 -0.75 4.36 4.47 2fy3A1 GLN 193 HB2 0.31 0.06 0.08 -0.04 2.15 2.56 2fy3A1 GLN 193 HB3 -0.05 -0.04 0.03 -0.04 2.02 1.93 2fy3A1 GLN 193 HG2 0.07 0.19 -0.03 -0.04 2.40 2.59 2fy3A1 GLN 193 HG3 0.14 0.01 0.06 -0.04 2.39 2.55 2fy3A1 GLN 193 HE21 0.09 0.33 -0.06 -0.04 6.97 7.29 2fy3A1 GLN 193 HE22 0.05 0.25 -0.16 -0.04 7.69 7.78 2fy3A1 PHE 194 H 0.12 0.21 0.18 -0.55 8.34 8.29 2fy3A1 PHE 194 HA 0.17 0.32 0.99 -0.75 4.62 5.35 2fy3A1 PHE 194 HB2 0.08 -0.03 0.08 -0.04 3.15 3.24 2fy3A1 PHE 194 HB3 0.06 0.03 -0.11 -0.04 3.06 2.99 2fy3A1 PHE 194 HD2 0.37 0.02 -0.14 -0.04 7.28 7.49 2fy3A1 PHE 194 HE2 0.31 -0.11 -0.19 -0.04 7.38 7.34 2fy3A1 PHE 194 HZ 0.33 0.11 0.01 -0.04 7.32 7.73 2fy3A1 PHE 195 H 0.37 0.65 0.30 -0.55 8.34 9.11 2fy3A1 PHE 195 HA 0.04 0.22 1.07 -0.75 4.62 5.19 2fy3A1 PHE 195 HB2 0.03 -0.02 0.03 -0.04 3.15 3.15 2fy3A1 PHE 195 HB3 0.01 0.04 -0.24 -0.04 3.06 2.83 2fy3A1 PHE 195 HD2 0.01 0.10 -0.39 -0.04 7.28 6.96 2fy3A1 PHE 195 HE2 -0.00 0.02 -0.12 -0.04 7.38 7.24 2fy3A1 PHE 195 HZ 0.01 0.02 -0.27 -0.04 7.32 7.03 2fy3A1 VAL 196 H 0.06 0.72 0.27 -0.55 8.24 8.74 2fy3A1 VAL 196 HA 0.10 0.15 0.67 -0.75 4.13 4.30 2fy3A1 VAL 196 HB -0.06 -0.08 0.18 -0.04 2.12 2.13 2fy3A1 VAL 196 HG13 -0.23 -0.00 -0.19 -0.04 0.97 0.51 2fy3A1 VAL 196 HG23 -0.12 0.02 -0.06 -0.04 0.95 0.75 2fy3A1 LEU 197 H 0.13 0.74 0.31 -0.55 8.37 9.00 2fy3A1 LEU 197 HA 0.05 0.13 0.94 -0.75 4.35 4.71 2fy3A1 LEU 197 HB2 0.06 -0.01 -0.09 -0.04 1.64 1.56 2fy3A1 LEU 197 HB3 0.07 0.03 0.13 -0.04 1.64 1.83 2fy3A1 LEU 197 HG 0.03 0.03 -0.29 -0.04 1.64 1.37 2fy3A1 LEU 197 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2fy3A1 LEU 197 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 2fy3A1 ASP 198 H 0.02 0.15 -0.00 -0.55 8.40 8.02 2fy3A1 ASP 198 HA 0.08 0.12 0.43 -0.75 4.63 4.50 2fy3A1 ASP 198 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 2fy3A1 ASP 198 HB3 0.01 -0.01 -0.09 -0.04 2.70 2.57 2fy3A1 VAL 199 H 0.02 0.68 0.40 -0.55 8.24 8.80 2fy3A1 VAL 199 HA -0.00 0.16 0.98 -0.75 4.13 4.51 2fy3A1 VAL 199 HB -0.04 -0.05 0.05 -0.04 2.12 2.05 2fy3A1 VAL 199 HG13 -0.00 0.06 -0.18 -0.04 0.97 0.81 2fy3A1 VAL 199 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 2fy3A1 VAL 200 H -0.01 0.27 0.14 -0.55 8.24 8.08 2fy3A1 VAL 200 HA -0.02 0.40 0.77 -0.75 4.13 4.52 2fy3A1 VAL 200 HB -0.07 -0.07 0.14 -0.04 2.12 2.08 2fy3A1 VAL 200 HG13 -0.09 0.01 -0.34 -0.04 0.97 0.50 2fy3A1 VAL 200 HG23 -0.06 -0.00 -0.29 -0.04 0.95 0.55 2fy3A1 ILE 201 H 0.00 0.40 0.06 -0.55 8.25 8.16 2fy3A1 ILE 201 HA -0.01 0.13 0.64 -0.75 4.18 4.19 2fy3A1 ILE 201 HB 0.02 -0.15 0.20 -0.04 1.89 1.92 2fy3A1 ILE 201 HG12 0.00 0.04 -0.06 -0.04 1.49 1.43 2fy3A1 ILE 201 HG13 0.00 0.01 -0.07 -0.04 1.21 1.11 2fy3A1 ILE 201 HG23 0.02 0.03 -0.05 -0.04 0.93 0.88 2fy3A1 ILE 201 HD13 0.01 0.01 -0.03 -0.04 0.88 0.82 2fy3A1 ASN 202 H 0.05 0.13 0.06 -0.55 8.53 8.23 2fy3A1 ASN 202 HA 0.12 0.28 0.80 -0.75 4.76 5.21 2fy3A1 ASN 202 HB2 0.10 -0.04 0.21 -0.04 2.88 3.10 2fy3A1 ASN 202 HB3 0.18 0.05 0.15 -0.04 2.79 3.14 2fy3A1 ASN 202 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 2fy3A1 ASN 202 HD22 0.04 -0.03 0.03 -0.04 7.74 7.74 2fy3A1 PHE 203 H -0.10 0.38 -0.38 -0.55 8.34 7.68 2fy3A1 PHE 203 HA -0.02 0.09 0.20 -0.75 4.62 4.14 2fy3A1 PHE 203 HB2 -0.01 0.29 0.21 -0.04 3.15 3.60 2fy3A1 PHE 203 HB3 -0.01 -0.02 0.11 -0.04 3.06 3.09 2fy3A1 PHE 203 HD2 -0.01 -0.06 -0.31 -0.04 7.28 6.86 2fy3A1 PHE 203 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2fy3A1 PHE 203 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 2fy3A1 ARG 204 H 0.10 -0.16 -1.19 -0.55 8.46 6.65 2fy3A1 ARG 204 HA 0.05 0.12 0.47 -0.75 4.34 4.23 2fy3A1 ARG 204 HB2 0.03 0.06 -0.11 -0.04 1.90 1.83 2fy3A1 ARG 204 HB3 0.05 0.09 -0.01 -0.04 1.80 1.88 2fy3A1 ARG 204 HG2 0.07 -0.09 -0.10 -0.04 1.67 1.51 2fy3A1 ARG 204 HG3 0.03 -0.12 0.12 -0.04 1.67 1.66 2fy3A1 ARG 204 HD2 0.04 0.16 0.03 -0.04 3.22 3.42 2fy3A1 ARG 204 HD3 0.04 -0.06 0.10 -0.04 3.22 3.26 2fy3A1 ARG 205 H 0.02 0.20 0.14 -0.55 8.46 8.27 2fy3A1 ARG 205 HA -0.01 0.26 0.80 -0.75 4.34 4.63 2fy3A1 ARG 205 HB2 -0.00 0.03 0.04 -0.04 1.90 1.92 2fy3A1 ARG 205 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.76 2fy3A1 ARG 205 HG2 -0.03 0.09 -0.08 -0.04 1.67 1.61 2fy3A1 ARG 205 HG3 -0.04 0.06 0.02 -0.04 1.67 1.67 2fy3A1 ARG 205 HD2 -0.06 -0.07 -0.16 -0.04 3.22 2.89 2fy3A1 ARG 205 HD3 -0.04 0.01 -0.10 -0.04 3.22 3.06 2fy3A1 LEU 206 H -0.01 0.59 0.21 -0.55 8.37 8.61 2fy3A1 LEU 206 HA 0.00 -0.05 0.31 -0.75 4.35 3.86 2fy3A1 LEU 206 HB2 -0.01 0.03 0.11 -0.04 1.64 1.73 2fy3A1 LEU 206 HB3 0.00 -0.07 -0.03 -0.04 1.64 1.50 2fy3A1 LEU 206 HG -0.00 0.00 -0.07 -0.04 1.64 1.54 2fy3A1 LEU 206 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2fy3A1 LEU 206 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.70 2fy3A1 SER 207 H 0.01 0.06 0.14 -0.55 8.46 8.12 2fy3A1 SER 207 HA 0.00 0.25 0.49 -0.75 4.49 4.48 2fy3A1 SER 207 HB2 0.01 -0.04 0.33 -0.04 3.95 4.21 2fy3A1 SER 207 HB3 0.01 0.08 0.24 -0.04 3.93 4.22 2fy3A1 GLU 208 H 0.00 0.28 0.20 -0.55 8.60 8.53 2fy3A1 GLU 208 HA 0.01 0.16 0.38 -0.75 4.29 4.08 2fy3A1 GLU 208 HB2 -0.00 0.09 0.12 -0.04 2.09 2.26 2fy3A1 GLU 208 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 2fy3A1 GLU 208 HG2 -0.03 -0.05 -0.10 -0.04 2.34 2.12 2fy3A1 GLU 208 HG3 -0.01 0.02 -0.19 -0.04 2.34 2.11 2fy3A1 GLY 209 H 0.01 0.10 -0.20 -0.55 8.43 7.79 2fy3A1 GLY 209 HA2 0.04 0.10 0.46 -0.51 4.01 4.10 2fy3A1 GLY 209 HA3 0.03 0.09 0.26 -0.51 4.01 3.88 2fy3A1 ASP 210 H 0.03 0.11 -0.21 -0.55 8.40 7.79 2fy3A1 ASP 210 HA 0.04 0.07 0.45 -0.75 4.63 4.44 2fy3A1 ASP 210 HB2 0.02 0.04 0.09 -0.04 2.71 2.81 2fy3A1 ASP 210 HB3 0.01 0.06 -0.04 -0.04 2.70 2.70 2fy3A1 LEU 211 H 0.04 0.58 -0.21 -0.55 8.37 8.23 2fy3A1 LEU 211 HA 0.01 0.06 0.33 -0.75 4.35 4.00 2fy3A1 LEU 211 HB2 0.04 0.07 0.08 -0.04 1.64 1.79 2fy3A1 LEU 211 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 2fy3A1 LEU 211 HG 0.01 0.12 -0.12 -0.04 1.64 1.60 2fy3A1 LEU 211 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2fy3A1 LEU 211 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 2fy3A1 PHE 212 H 0.17 0.37 -0.40 -0.55 8.34 7.94 2fy3A1 PHE 212 HA -0.03 0.02 0.32 -0.75 4.62 4.17 2fy3A1 PHE 212 HB2 -0.03 0.08 0.12 -0.04 3.15 3.29 2fy3A1 PHE 212 HB3 -0.02 0.22 0.17 -0.04 3.06 3.39 2fy3A1 PHE 212 HD2 -0.03 0.04 -0.17 -0.04 7.28 7.07 2fy3A1 PHE 212 HE2 -0.03 -0.01 0.01 -0.04 7.38 7.31 2fy3A1 PHE 212 HZ -0.03 -0.08 -0.01 -0.04 7.32 7.16 2fy3A1 THR 213 H 0.10 0.46 -0.15 -0.55 8.28 8.14 2fy3A1 THR 213 HA -0.20 -0.04 0.39 -0.75 4.39 3.78 2fy3A1 THR 213 HB 0.00 0.15 0.17 -0.04 4.32 4.61 2fy3A1 THR 213 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 2fy3A1 GLN 214 H -0.04 0.67 -0.17 -0.55 8.47 8.39 2fy3A1 GLN 214 HA -0.07 0.02 0.48 -0.75 4.36 4.03 2fy3A1 GLN 214 HB2 -0.03 0.10 0.12 -0.04 2.15 2.30 2fy3A1 GLN 214 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.91 2fy3A1 GLN 214 HG2 -0.01 0.17 0.00 -0.04 2.40 2.52 2fy3A1 GLN 214 HG3 -0.01 -0.01 -0.07 -0.04 2.39 2.27 2fy3A1 GLN 214 HE21 -0.01 0.84 0.02 -0.04 6.97 7.79 2fy3A1 GLN 214 HE22 -0.00 -0.08 -0.04 -0.04 7.69 7.52 2fy3A1 LEU 215 H -0.11 0.65 -0.14 -0.55 8.37 8.22 2fy3A1 LEU 215 HA -0.12 0.02 0.39 -0.75 4.35 3.89 2fy3A1 LEU 215 HB2 -0.17 0.14 0.15 -0.04 1.64 1.72 2fy3A1 LEU 215 HB3 -0.10 -0.09 0.01 -0.04 1.64 1.41 2fy3A1 LEU 215 HG -0.03 0.35 0.02 -0.04 1.64 1.94 2fy3A1 LEU 215 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 2fy3A1 LEU 215 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 2fy3A1 ARG 216 H -0.30 0.50 -0.24 -0.55 8.46 7.88 2fy3A1 ARG 216 HA -0.22 -0.03 0.41 -0.75 4.34 3.75 2fy3A1 ARG 216 HB2 -0.29 0.24 0.17 -0.04 1.90 1.98 2fy3A1 ARG 216 HB3 -0.20 -0.05 -0.02 -0.04 1.80 1.49 2fy3A1 ARG 216 HG2 -0.31 -0.09 0.01 -0.04 1.67 1.24 2fy3A1 ARG 216 HG3 -0.73 0.08 0.01 -0.04 1.67 0.99 2fy3A1 ARG 216 HD2 -0.69 0.02 -0.07 -0.04 3.22 2.45 2fy3A1 ARG 216 HD3 -0.23 0.01 -0.00 -0.04 3.22 2.96 2fy3A1 LYS 217 H -0.15 0.44 -0.18 -0.55 8.42 7.98 2fy3A1 LYS 217 HA -0.11 -0.02 0.42 -0.75 4.32 3.86 2fy3A1 LYS 217 HB2 -0.11 0.21 0.18 -0.04 1.87 2.11 2fy3A1 LYS 217 HB3 -0.08 -0.05 0.08 -0.04 1.79 1.69 2fy3A1 LYS 217 HG2 -0.06 -0.09 0.06 -0.04 1.46 1.32 2fy3A1 LYS 217 HG3 -0.09 0.23 0.13 -0.04 1.46 1.69 2fy3A1 LYS 217 HD2 -0.05 0.05 0.05 -0.04 1.69 1.71 2fy3A1 LYS 217 HD3 -0.04 -0.07 0.04 -0.04 1.68 1.57 2fy3A1 LYS 217 HE2 -0.03 -0.08 -0.01 -0.04 2.99 2.82 2fy3A1 LYS 217 HE3 -0.04 0.00 -0.10 -0.04 2.99 2.81 2fy3A1 ILE 218 H -0.21 0.44 -0.31 -0.55 8.25 7.62 2fy3A1 ILE 218 HA -0.68 0.03 0.41 -0.75 4.18 3.18 2fy3A1 ILE 218 HB -0.25 0.15 0.15 -0.04 1.89 1.89 2fy3A1 ILE 218 HG12 -0.43 -0.04 -0.08 -0.04 1.49 0.89 2fy3A1 ILE 218 HG13 -0.20 0.23 0.03 -0.04 1.21 1.23 2fy3A1 ILE 218 HG23 -0.66 -0.02 -0.20 -0.04 0.93 0.01 2fy3A1 ILE 218 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.64 2fy3A1 VAL 219 H -0.20 0.55 -0.07 -0.55 8.24 7.97 2fy3A1 VAL 219 HA -0.13 0.03 0.37 -0.75 4.13 3.64 2fy3A1 VAL 219 HB -0.12 0.07 0.12 -0.04 2.12 2.14 2fy3A1 VAL 219 HG13 -0.06 -0.03 -0.08 -0.04 0.97 0.76 2fy3A1 VAL 219 HG23 -0.11 0.06 0.01 -0.04 0.95 0.87 2fy3A1 LYS 220 H -0.14 0.46 -0.33 -0.55 8.42 7.86 2fy3A1 LYS 220 HA -0.05 0.01 0.40 -0.75 4.32 3.92 2fy3A1 LYS 220 HB2 -0.07 -0.00 0.09 -0.04 1.87 1.84 2fy3A1 LYS 220 HB3 -0.08 0.15 0.17 -0.04 1.79 1.99 2fy3A1 LYS 220 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.32 2fy3A1 LYS 220 HG3 -0.03 0.01 -0.24 -0.04 1.46 1.16 2fy3A1 LYS 220 HD2 -0.03 0.02 0.06 -0.04 1.69 1.70 2fy3A1 LYS 220 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 2fy3A1 LYS 220 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2fy3A1 LYS 220 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2fy3A1 MET 221 H -0.13 0.58 -0.04 -0.55 8.47 8.33 2fy3A1 MET 221 HA 0.03 -0.02 0.41 -0.75 4.52 4.19 2fy3A1 MET 221 HB2 -0.17 0.09 0.13 -0.04 2.15 2.16 2fy3A1 MET 221 HB3 0.27 -0.04 -0.03 -0.04 2.03 2.19 2fy3A1 MET 221 HG2 0.05 -0.09 0.04 -0.04 2.63 2.59 2fy3A1 MET 221 HG3 -0.03 0.14 0.10 -0.04 2.56 2.72 2fy3A1 MET 221 HE3 -0.09 0.03 -0.14 -0.04 2.10 1.86 2fy3A1 ALA 222 H -0.13 0.66 -0.19 -0.55 8.40 8.20 2fy3A1 ALA 222 HA 0.26 0.02 0.34 -0.75 4.34 4.20 2fy3A1 ALA 222 HB3 0.03 0.02 -0.00 -0.04 1.41 1.41 2fy3A1 SER 223 H 0.00 0.32 -0.78 -0.55 8.46 7.46 2fy3A1 SER 223 HA 0.02 0.10 0.65 -0.75 4.49 4.50 2fy3A1 SER 223 HB2 -0.01 0.12 0.11 -0.04 3.95 4.12 2fy3A1 SER 223 HB3 -0.00 -0.14 0.18 -0.04 3.93 3.92 2fy3A1 ASN 224 H 0.06 0.58 -0.38 -0.55 8.53 8.24 2fy3A1 ASN 224 HA 0.03 0.06 0.84 -0.75 4.76 4.93 2fy3A1 ASN 224 HB2 0.04 0.09 0.10 -0.04 2.88 3.07 2fy3A1 ASN 224 HB3 0.06 0.10 0.20 -0.04 2.79 3.11 2fy3A1 ASN 224 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.97 2fy3A1 ASN 224 HD22 0.02 0.07 0.00 -0.04 7.74 7.80 2fy3A1 ALA 225 H 0.03 0.22 0.16 -0.55 8.40 8.26 2fy3A1 ALA 225 HA 0.04 0.15 0.39 -0.75 4.34 4.16 2fy3A1 ALA 225 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2fy3A1 ALA 226 H 0.03 0.06 -0.15 -0.55 8.40 7.79 2fy3A1 ALA 226 HA 0.03 0.09 0.42 -0.75 4.34 4.13 2fy3A1 ALA 226 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 2fy3A1 ALA 227 H 0.04 0.28 -0.50 -0.55 8.40 7.68 2fy3A1 ALA 227 HA 0.04 0.17 0.87 -0.75 4.34 4.67 2fy3A1 ALA 227 HB3 0.05 -0.00 0.02 -0.04 1.41 1.43 2fy3A1 ARG 228 H 0.05 0.17 -0.15 -0.55 8.46 7.98 2fy3A1 ARG 228 HA 0.07 0.02 0.43 -0.75 4.34 4.11 2fy3A1 ARG 228 HB2 0.05 0.00 0.09 -0.04 1.90 2.01 2fy3A1 ARG 228 HB3 0.05 0.01 0.16 -0.04 1.80 1.98 2fy3A1 ARG 228 HG2 0.07 0.08 -0.27 -0.04 1.67 1.50 2fy3A1 ARG 228 HG3 0.07 0.08 0.03 -0.04 1.67 1.80 2fy3A1 ARG 228 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.18 2fy3A1 ARG 228 HD3 0.05 -0.08 -0.03 -0.04 3.22 3.11 2fy3A1 LEU 229 H 0.10 0.11 0.22 -0.55 8.37 8.26 2fy3A1 LEU 229 HA 0.12 0.13 0.79 -0.75 4.35 4.64 2fy3A1 LEU 229 HB2 0.29 0.02 0.14 -0.04 1.64 2.04 2fy3A1 LEU 229 HB3 0.35 -0.08 0.20 -0.04 1.64 2.07 2fy3A1 LEU 229 HG 0.09 0.26 0.05 -0.04 1.64 2.00 2fy3A1 LEU 229 HD13 0.08 -0.07 0.09 -0.04 0.93 1.00 2fy3A1 LEU 229 HD23 0.11 -0.01 0.00 -0.04 0.89 0.95 2fy3A1 PRO 230 HA 0.05 0.13 0.44 -0.51 4.44 4.55 2fy3A1 PRO 230 HB2 -0.04 -0.07 -0.01 -0.04 2.28 2.12 2fy3A1 PRO 230 HB3 -0.01 0.01 0.03 -0.04 2.02 2.02 2fy3A1 PRO 230 HG2 0.07 -0.08 0.05 -0.04 2.03 2.04 2fy3A1 PRO 230 HG3 0.06 0.08 0.06 -0.04 2.03 2.18 2fy3A1 PRO 230 HD2 0.21 0.04 0.20 -0.04 3.68 4.09 2fy3A1 PRO 230 HD3 0.13 0.19 0.24 -0.04 3.65 4.17 2fy3A1 PRO 231 HA 0.09 0.33 0.62 -0.51 4.44 4.97 2fy3A1 PRO 231 HB2 0.13 -0.08 0.20 -0.04 2.28 2.49 2fy3A1 PRO 231 HB3 0.17 0.13 0.10 -0.04 2.02 2.39 2fy3A1 PRO 231 HG2 -0.11 -0.06 0.08 -0.04 2.03 1.91 2fy3A1 PRO 231 HG3 0.05 0.05 0.06 -0.04 2.03 2.16 2fy3A1 PRO 231 HD2 -0.02 0.01 0.13 -0.04 3.68 3.76 2fy3A1 PRO 231 HD3 0.07 0.22 0.16 -0.04 3.65 4.07 2fy3A1 ILE 232 H -0.12 0.63 0.01 -0.55 8.25 8.21 2fy3A1 ILE 232 HA -0.28 -0.02 0.26 -0.75 4.18 3.38 2fy3A1 ILE 232 HB -0.68 0.08 0.04 -0.04 1.89 1.28 2fy3A1 ILE 232 HG12 -0.80 0.30 0.02 -0.04 1.49 0.97 2fy3A1 ILE 232 HG13 -2.31 -0.01 -0.02 -0.04 1.21 -1.18 2fy3A1 ILE 232 HG23 -0.71 -0.01 -0.08 -0.04 0.93 0.09 2fy3A1 ILE 232 HD13 -0.28 -0.04 -0.11 -0.04 0.88 0.41 2fy3A1 GLY 233 H 0.39 0.21 -0.23 -0.55 8.43 8.26 2fy3A1 GLY 233 HA2 -0.59 -0.04 0.41 -0.51 4.01 3.28 2fy3A1 GLY 233 HA3 0.36 0.36 0.38 -0.51 4.01 4.60 2fy3A1 LEU 234 H -0.08 0.50 -0.32 -0.55 8.37 7.92 2fy3A1 LEU 234 HA -0.08 0.10 0.34 -0.75 4.35 3.96 2fy3A1 LEU 234 HB2 -0.07 0.19 0.16 -0.04 1.64 1.89 2fy3A1 LEU 234 HB3 -0.17 -0.04 -0.03 -0.04 1.64 1.36 2fy3A1 LEU 234 HG 0.03 -0.05 -0.08 -0.04 1.64 1.50 2fy3A1 LEU 234 HD13 -0.32 -0.00 -0.01 -0.04 0.93 0.55 2fy3A1 LEU 234 HD23 -0.09 -0.02 -0.21 -0.04 0.89 0.53 2fy3A1 LEU 235 H -0.44 0.49 -0.28 -0.55 8.37 7.61 2fy3A1 LEU 235 HA -0.32 -0.01 0.38 -0.75 4.35 3.65 2fy3A1 LEU 235 HB2 -1.06 0.14 0.06 -0.04 1.64 0.74 2fy3A1 LEU 235 HB3 -0.37 -0.08 0.02 -0.04 1.64 1.17 2fy3A1 LEU 235 HG -0.28 0.09 0.07 -0.04 1.64 1.48 2fy3A1 LEU 235 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 2fy3A1 LEU 235 HD23 -0.06 -0.03 -0.18 -0.04 0.89 0.58 2fy3A1 THR 236 H -1.06 0.43 -0.25 -0.55 8.28 6.85 2fy3A1 THR 236 HA -1.77 0.08 0.44 -0.75 4.39 2.39 2fy3A1 THR 236 HB -0.77 -0.09 0.16 -0.04 4.32 3.58 2fy3A1 THR 236 HG23 -2.39 0.01 0.04 -0.04 1.22 -1.16 2fy3A1 SER 237 H -0.38 0.40 -0.53 -0.55 8.46 7.41 2fy3A1 SER 237 HA -0.56 0.10 0.69 -0.75 4.49 3.96 2fy3A1 SER 237 HB2 -0.24 -0.06 0.14 -0.04 3.95 3.75 2fy3A1 SER 237 HB3 -0.04 0.03 0.05 -0.04 3.93 3.93 2fy3A1 ASP 238 H -0.27 0.29 -0.28 -0.55 8.40 7.59 2fy3A1 ASP 238 HA -0.11 0.07 0.57 -0.75 4.63 4.41 2fy3A1 ASP 238 HB2 -0.12 0.07 0.15 -0.04 2.71 2.77 2fy3A1 ASP 238 HB3 -0.01 0.04 0.03 -0.04 2.70 2.72 2fy3A1 GLY 239 H -0.03 0.03 0.17 -0.55 8.43 8.04 2fy3A1 GLY 239 HA2 -0.04 0.15 0.36 -0.51 4.01 3.97 2fy3A1 GLY 239 HA3 -0.02 -0.03 0.38 -0.51 4.01 3.83 2fy3A1 ARG 240 H -0.01 0.62 0.05 -0.55 8.46 8.57 2fy3A1 ARG 240 HA 0.11 0.06 0.37 -0.75 4.34 4.12 2fy3A1 ARG 240 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 2fy3A1 ARG 240 HB3 0.01 -0.09 0.02 -0.04 1.80 1.71 2fy3A1 ARG 240 HG2 -0.01 0.16 -0.19 -0.04 1.67 1.58 2fy3A1 ARG 240 HG3 -0.01 0.20 -0.02 -0.04 1.67 1.80 2fy3A1 ARG 240 HD2 0.04 -0.06 -0.12 -0.04 3.22 3.03 2fy3A1 ARG 240 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.15 2fy3A1 SER 241 H 0.00 0.13 -0.10 -0.55 8.46 7.95 2fy3A1 SER 241 HA 0.03 0.26 0.51 -0.75 4.49 4.54 2fy3A1 SER 241 HB2 -0.00 -0.10 0.08 -0.04 3.95 3.89 2fy3A1 SER 241 HB3 0.05 -0.05 0.05 -0.04 3.93 3.94 2fy3A1 GLU 242 H 0.04 0.09 -0.33 -0.55 8.60 7.85 2fy3A1 GLU 242 HA 0.06 0.05 0.41 -0.75 4.29 4.06 2fy3A1 GLU 242 HB2 0.05 0.13 0.12 -0.04 2.09 2.34 2fy3A1 GLU 242 HB3 0.07 -0.00 -0.01 -0.04 1.99 2.00 2fy3A1 GLU 242 HG2 0.02 -0.00 0.05 -0.04 2.34 2.36 2fy3A1 GLU 242 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 2fy3A1 TRP 243 H 0.21 0.70 -0.14 -0.55 7.97 8.19 2fy3A1 TRP 243 HA -0.12 -0.03 0.38 -0.75 4.62 4.09 2fy3A1 TRP 243 HB2 -0.12 0.14 0.04 -0.04 3.23 3.25 2fy3A1 TRP 243 HB3 -0.08 0.11 0.03 -0.04 3.23 3.25 2fy3A1 TRP 243 HD1 -0.09 0.09 -0.02 -0.04 7.22 7.15 2fy3A1 TRP 243 HE1 -0.03 0.03 -0.01 -0.04 10.20 10.15 2fy3A1 TRP 243 HE3 -0.15 -0.05 0.08 -0.04 7.59 7.42 2fy3A1 TRP 243 HZ2 0.23 0.04 -0.05 -0.04 7.44 7.62 2fy3A1 TRP 243 HZ3 -0.13 -0.04 -0.17 -0.04 7.13 6.74 2fy3A1 TRP 243 HH2 0.07 0.01 -0.06 -0.04 7.19 7.16 2fy3A1 ALA 244 H -0.00 0.48 -0.44 -0.55 8.40 7.89 2fy3A1 ALA 244 HA -0.45 0.05 0.26 -0.75 4.34 3.45 2fy3A1 ALA 244 HB3 -0.07 0.04 -0.27 -0.04 1.41 1.06 2fy3A1 GLU 245 H -0.04 0.42 -0.40 -0.55 8.60 8.04 2fy3A1 GLU 245 HA -0.09 0.04 0.46 -0.75 4.29 3.95 2fy3A1 GLU 245 HB2 0.01 0.07 0.10 -0.04 2.09 2.23 2fy3A1 GLU 245 HB3 -0.01 0.12 0.17 -0.04 1.99 2.23 2fy3A1 GLU 245 HG2 0.02 -0.06 -0.20 -0.04 2.34 2.06 2fy3A1 GLU 245 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 2fy3A1 ALA 246 H -0.12 0.61 -0.00 -0.55 8.40 8.34 2fy3A1 ALA 246 HA -0.63 -0.03 0.40 -0.75 4.34 3.32 2fy3A1 ALA 246 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 2fy3A1 ARG 247 H -0.39 0.78 -0.19 -0.55 8.46 8.10 2fy3A1 ARG 247 HA -0.19 -0.04 0.39 -0.75 4.34 3.74 2fy3A1 ARG 247 HB2 -2.37 0.06 0.07 -0.04 1.90 -0.39 2fy3A1 ARG 247 HB3 -0.76 0.12 0.06 -0.04 1.80 1.19 2fy3A1 ARG 247 HG2 -0.26 -0.02 -0.20 -0.04 1.67 1.14 2fy3A1 ARG 247 HG3 -0.26 -0.08 0.01 -0.04 1.67 1.29 2fy3A1 ARG 247 HD2 -0.77 -0.00 -0.03 -0.04 3.22 2.38 2fy3A1 ARG 247 HD3 -0.47 0.07 -0.03 -0.04 3.22 2.76 2fy3A1 THR 248 H -0.21 0.44 -0.39 -0.55 8.28 7.57 2fy3A1 THR 248 HA -0.09 0.01 0.34 -0.75 4.39 3.89 2fy3A1 THR 248 HB -0.09 0.17 0.13 -0.04 4.32 4.49 2fy3A1 THR 248 HG23 -0.05 -0.03 -0.06 -0.04 1.22 1.04 2fy3A1 VAL 249 H -0.07 0.34 -0.44 -0.55 8.24 7.52 2fy3A1 VAL 249 HA 0.01 0.03 0.46 -0.75 4.13 3.88 2fy3A1 VAL 249 HB 0.01 0.20 0.18 -0.04 2.12 2.47 2fy3A1 VAL 249 HG13 0.08 -0.05 -0.11 -0.04 0.97 0.85 2fy3A1 VAL 249 HG23 0.08 0.04 0.01 -0.04 0.95 1.04 2fy3A1 LEU 250 H 0.03 0.46 -0.01 -0.55 8.37 8.30 2fy3A1 LEU 250 HA 0.12 -0.03 0.39 -0.75 4.35 4.08 2fy3A1 LEU 250 HB2 0.12 0.20 0.19 -0.04 1.64 2.11 2fy3A1 LEU 250 HB3 0.24 -0.08 -0.01 -0.04 1.64 1.75 2fy3A1 LEU 250 HG 0.13 0.15 0.05 -0.04 1.64 1.92 2fy3A1 LEU 250 HD13 0.28 -0.01 -0.03 -0.04 0.93 1.13 2fy3A1 LEU 250 HD23 0.12 -0.04 0.00 -0.04 0.89 0.94 2fy3A1 VAL 251 H 0.02 0.66 -0.17 -0.55 8.24 8.20 2fy3A1 VAL 251 HA 0.06 -0.03 0.28 -0.75 4.13 3.69 2fy3A1 VAL 251 HB -0.01 0.11 0.02 -0.04 2.12 2.20 2fy3A1 VAL 251 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.88 2fy3A1 VAL 251 HG23 0.00 0.04 -0.03 -0.04 0.95 0.92 2fy3A1 LYS 252 H 0.03 0.45 -0.60 -0.55 8.42 7.75 2fy3A1 LYS 252 HA 0.02 0.01 0.41 -0.75 4.32 4.00 2fy3A1 LYS 252 HB2 0.04 0.13 0.13 -0.04 1.87 2.13 2fy3A1 LYS 252 HB3 0.02 -0.12 0.08 -0.04 1.79 1.73 2fy3A1 LYS 252 HG2 0.01 -0.07 0.07 -0.04 1.46 1.43 2fy3A1 LYS 252 HG3 0.01 0.25 0.16 -0.04 1.46 1.84 2fy3A1 LYS 252 HD2 0.03 0.00 0.09 -0.04 1.69 1.77 2fy3A1 LYS 252 HD3 0.02 -0.08 0.05 -0.04 1.68 1.62 2fy3A1 LYS 252 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 2fy3A1 LYS 252 HE3 0.01 0.06 -0.00 -0.04 2.99 3.02 2fy3A1 ASP 253 H 0.06 0.53 -0.13 -0.55 8.40 8.31 2fy3A1 ASP 253 HA 0.03 0.17 0.99 -0.75 4.63 5.06 2fy3A1 ASP 253 HB2 0.06 0.08 0.08 -0.04 2.71 2.89 2fy3A1 ASP 253 HB3 0.09 0.09 0.21 -0.04 2.70 3.05 2fy3A1 SER 254 H 0.02 0.18 0.20 -0.55 8.46 8.31 2fy3A1 SER 254 HA 0.00 0.16 0.42 -0.75 4.49 4.32 2fy3A1 SER 254 HB2 -0.00 0.08 0.13 -0.04 3.95 4.12 2fy3A1 SER 254 HB3 -0.00 -0.04 0.15 -0.04 3.93 3.99 2fy3A1 THR 255 H 0.01 0.08 -0.07 -0.55 8.28 7.75 2fy3A1 THR 255 HA -0.06 0.13 0.45 -0.75 4.39 4.16 2fy3A1 THR 255 HB 0.02 -0.07 -0.01 -0.04 4.32 4.22 2fy3A1 THR 255 HG23 -0.10 0.06 -0.23 -0.04 1.22 0.91 2fy3A1 ASN 256 H 0.07 0.10 -0.22 -0.55 8.53 7.94 2fy3A1 ASN 256 HA 0.10 0.12 0.51 -0.75 4.76 4.74 2fy3A1 ASN 256 HB2 0.17 0.35 0.09 -0.04 2.88 3.45 2fy3A1 ASN 256 HB3 0.38 -0.03 -0.03 -0.04 2.79 3.07 2fy3A1 ASN 256 HD21 0.19 0.29 0.21 -0.04 7.03 7.68 2fy3A1 ASN 256 HD22 0.16 0.34 0.25 -0.04 7.74 8.45 2fy3A1 ARG 257 H 0.04 0.45 -0.16 -0.55 8.46 8.24 2fy3A1 ARG 257 HA 0.05 0.03 0.35 -0.75 4.34 4.01 2fy3A1 ARG 257 HB2 -0.00 0.04 0.12 -0.04 1.90 2.02 2fy3A1 ARG 257 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.72 2fy3A1 ARG 257 HG2 0.03 -0.11 0.06 -0.04 1.67 1.61 2fy3A1 ARG 257 HG3 0.03 0.29 0.02 -0.04 1.67 1.97 2fy3A1 ARG 257 HD2 0.00 -0.07 -0.00 -0.04 3.22 3.11 2fy3A1 ARG 257 HD3 0.01 0.13 0.02 -0.04 3.22 3.34 2fy3A1 ASP 258 H -0.05 0.34 -0.35 -0.55 8.40 7.78 2fy3A1 ASP 258 HA -0.08 0.05 0.42 -0.75 4.63 4.27 2fy3A1 ASP 258 HB2 -0.12 0.12 0.18 -0.04 2.71 2.85 2fy3A1 ASP 258 HB3 -0.12 -0.03 -0.01 -0.04 2.70 2.50 2fy3A1 SER 259 H -0.24 0.44 -0.09 -0.55 8.46 8.02 2fy3A1 SER 259 HA -0.36 0.02 0.45 -0.75 4.49 3.84 2fy3A1 SER 259 HB2 -0.95 0.02 0.19 -0.04 3.95 3.16 2fy3A1 SER 259 HB3 -1.32 -0.07 -0.03 -0.04 3.93 2.47 2fy3A1 LEU 260 H -0.03 0.71 -0.06 -0.55 8.37 8.44 2fy3A1 LEU 260 HA -0.03 -0.01 0.35 -0.75 4.35 3.91 2fy3A1 LEU 260 HB2 0.09 0.12 0.09 -0.04 1.64 1.89 2fy3A1 LEU 260 HB3 0.11 -0.02 -0.05 -0.04 1.64 1.64 2fy3A1 LEU 260 HG 0.55 0.06 0.02 -0.04 1.64 2.22 2fy3A1 LEU 260 HD13 0.22 -0.02 -0.11 -0.04 0.93 0.98 2fy3A1 LEU 260 HD23 0.69 -0.02 -0.04 -0.04 0.89 1.49 2fy3A1 ASP 261 H -0.08 0.46 -0.37 -0.55 8.40 7.86 2fy3A1 ASP 261 HA -0.11 0.01 0.35 -0.75 4.63 4.13 2fy3A1 ASP 261 HB2 -0.06 0.02 0.10 -0.04 2.71 2.73 2fy3A1 ASP 261 HB3 -0.08 0.14 0.15 -0.04 2.70 2.87 2fy3A1 MET 262 H -0.14 0.42 -0.23 -0.55 8.47 7.96 2fy3A1 MET 262 HA 0.00 0.06 0.34 -0.75 4.52 4.17 2fy3A1 MET 262 HB2 -0.18 0.12 0.08 -0.04 2.15 2.13 2fy3A1 MET 262 HB3 -0.13 -0.07 -0.06 -0.04 2.03 1.73 2fy3A1 MET 262 HG2 -0.16 0.30 0.08 -0.04 2.63 2.81 2fy3A1 MET 262 HG3 -0.20 -0.08 -0.03 -0.04 2.56 2.21 2fy3A1 MET 262 HE3 -0.53 -0.01 -0.07 -0.04 2.10 1.46 2fy3A1 ILE 263 H -0.24 0.37 -0.34 -0.55 8.25 7.49 2fy3A1 ILE 263 HA -0.19 0.01 0.40 -0.75 4.18 3.65 2fy3A1 ILE 263 HB -0.59 0.13 0.10 -0.04 1.89 1.49 2fy3A1 ILE 263 HG12 -0.49 -0.06 -0.10 -0.04 1.49 0.80 2fy3A1 ILE 263 HG13 -0.42 0.24 -0.02 -0.04 1.21 0.97 2fy3A1 ILE 263 HG23 -1.16 -0.02 -0.17 -0.04 0.93 -0.46 2fy3A1 ILE 263 HD13 -1.35 -0.04 -0.12 -0.04 0.88 -0.67 2fy3A1 GLU 264 H -0.30 0.55 -0.10 -0.55 8.60 8.21 2fy3A1 GLU 264 HA -0.67 -0.01 0.33 -0.75 4.29 3.18 2fy3A1 GLU 264 HB2 -0.26 0.08 0.10 -0.04 2.09 1.96 2fy3A1 GLU 264 HB3 -0.32 -0.04 -0.02 -0.04 1.99 1.57 2fy3A1 GLU 264 HG2 -1.73 -0.07 -0.06 -0.04 2.34 0.44 2fy3A1 GLU 264 HG3 -0.74 0.02 -0.02 -0.04 2.34 1.55 2fy3A1 ARG 265 H -0.07 0.19 -0.68 -0.55 8.46 7.35 2fy3A1 ARG 265 HA -0.02 0.23 0.91 -0.75 4.34 4.70 2fy3A1 ARG 265 HB2 0.07 0.01 0.03 -0.04 1.90 1.97 2fy3A1 ARG 265 HB3 0.03 -0.05 0.16 -0.04 1.80 1.90 2fy3A1 ARG 265 HG2 -0.01 0.03 -0.12 -0.04 1.67 1.53 2fy3A1 ARG 265 HG3 -0.04 0.04 -0.16 -0.04 1.67 1.48 2fy3A1 ARG 265 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 2fy3A1 ARG 265 HD3 -0.00 -0.08 -0.04 -0.04 3.22 3.05 2fy3A1 CYS 266 H -0.08 0.25 -0.28 -0.55 8.50 7.84 2fy3A1 CYS 266 HA -0.80 0.07 0.58 -0.75 4.58 3.67 2fy3A1 CYS 266 HB2 -0.13 -0.20 0.11 -0.04 2.97 2.71 2fy3A1 CYS 266 HB3 -0.07 0.09 0.06 -0.04 2.97 3.00 2fy3A1 ILE 267 H -0.16 0.54 0.51 -0.55 8.25 8.59 2fy3A1 ILE 267 HA 0.06 0.26 0.64 -0.75 4.18 4.39 2fy3A1 ILE 267 HB -0.06 -0.08 0.09 -0.04 1.89 1.81 2fy3A1 ILE 267 HG12 -0.09 0.04 0.03 -0.04 1.49 1.42 2fy3A1 ILE 267 HG13 -0.13 0.06 0.07 -0.04 1.21 1.18 2fy3A1 ILE 267 HG23 -0.17 -0.03 -0.16 -0.04 0.93 0.53 2fy3A1 ILE 267 HD13 -0.14 -0.04 -0.13 -0.04 0.88 0.53 2fy3A1 CYS 268 H 0.07 0.16 0.25 -0.55 8.50 8.43 2fy3A1 CYS 268 HA 0.20 0.13 0.45 -0.75 4.58 4.61 2fy3A1 CYS 268 HB2 0.37 0.14 0.22 -0.04 2.97 3.66 2fy3A1 CYS 268 HB3 0.46 0.21 -0.07 -0.04 2.97 3.54 2fy3A1 LEU 269 H 0.19 0.64 0.43 -0.55 8.37 9.08 2fy3A1 LEU 269 HA 0.17 0.32 1.14 -0.75 4.35 5.22 2fy3A1 LEU 269 HB2 0.15 0.09 0.18 -0.04 1.64 2.02 2fy3A1 LEU 269 HB3 0.18 -0.07 -0.05 -0.04 1.64 1.66 2fy3A1 LEU 269 HG 0.23 0.08 -0.04 -0.04 1.64 1.86 2fy3A1 LEU 269 HD13 0.11 0.01 -0.15 -0.04 0.93 0.86 2fy3A1 LEU 269 HD23 0.34 -0.01 -0.17 -0.04 0.89 1.01 2fy3A1 VAL 270 H 0.17 0.58 0.34 -0.55 8.24 8.78 2fy3A1 VAL 270 HA 0.23 0.33 0.99 -0.75 4.13 4.93 2fy3A1 VAL 270 HB 0.11 -0.06 0.12 -0.04 2.12 2.25 2fy3A1 VAL 270 HG13 0.13 -0.00 -0.15 -0.04 0.97 0.91 2fy3A1 VAL 270 HG23 0.13 0.00 -0.18 -0.04 0.95 0.86 2fy3A1 CYS 271 H 0.14 0.80 0.21 -0.55 8.50 9.11 2fy3A1 CYS 271 HA 0.09 0.13 0.81 -0.75 4.58 4.86 2fy3A1 CYS 271 HB2 0.06 -0.12 0.15 -0.04 2.97 3.02 2fy3A1 CYS 271 HB3 0.05 0.10 0.03 -0.04 2.97 3.11 2fy3A1 LEU 272 H 0.05 0.74 0.34 -0.55 8.37 8.95 2fy3A1 LEU 272 HA 0.05 0.29 0.76 -0.75 4.35 4.70 2fy3A1 LEU 272 HB2 0.01 -0.03 0.29 -0.04 1.64 1.87 2fy3A1 LEU 272 HB3 0.00 -0.03 0.12 -0.04 1.64 1.69 2fy3A1 LEU 272 HG 0.03 0.09 -0.03 -0.04 1.64 1.69 2fy3A1 LEU 272 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2fy3A1 LEU 272 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.77 2fy3A1 ASP 273 H 0.05 0.27 -0.15 -0.55 8.40 8.02 2fy3A1 ASP 273 HA 0.01 0.02 0.44 -0.75 4.63 4.35 2fy3A1 ASP 273 HB2 0.03 -0.07 0.01 -0.04 2.71 2.65 2fy3A1 ASP 273 HB3 0.02 0.13 -0.03 -0.04 2.70 2.78 2fy3A1 ALA 274 H 0.00 0.11 0.17 -0.55 8.40 8.13 2fy3A1 ALA 274 HA 0.01 0.09 0.55 -0.75 4.34 4.22 2fy3A1 ALA 274 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2fy3A1 PRO 275 HA 0.02 -0.12 0.42 -0.51 4.44 4.25 2fy3A1 PRO 275 HB2 0.01 0.04 -0.04 -0.04 2.28 2.25 2fy3A1 PRO 275 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 2fy3A1 PRO 275 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 2fy3A1 PRO 275 HG3 0.02 -0.01 0.01 -0.04 2.03 2.02 2fy3A1 PRO 275 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 2fy3A1 PRO 275 HD3 0.01 0.12 0.25 -0.04 3.65 3.99 2fy3A1 GLY 276 H 0.02 0.08 0.15 -0.55 8.43 8.13 2fy3A1 GLY 276 HA2 0.00 0.17 0.73 -0.51 4.01 4.40 2fy3A1 GLY 276 HA3 0.01 0.01 0.30 -0.51 4.01 3.83 2fy3A1 GLY 277 H -0.01 0.19 0.09 -0.55 8.43 8.15 2fy3A1 GLY 277 HA2 0.00 0.11 0.40 -0.51 4.01 4.02 2fy3A1 GLY 277 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 2fy3A1 VAL 278 H -0.00 0.09 -0.74 -0.55 8.24 7.04 2fy3A1 VAL 278 HA 0.02 0.20 0.92 -0.75 4.13 4.51 2fy3A1 VAL 278 HB -0.18 -0.06 0.09 -0.04 2.12 1.93 2fy3A1 VAL 278 HG13 -0.12 -0.01 -0.20 -0.04 0.97 0.60 2fy3A1 VAL 278 HG23 -0.15 0.03 -0.16 -0.04 0.95 0.62 2fy3A1 GLU 279 H 0.16 0.09 0.13 -0.55 8.60 8.43 2fy3A1 GLU 279 HA 0.08 0.10 0.40 -0.75 4.29 4.13 2fy3A1 GLU 279 HB2 0.09 0.06 0.13 -0.04 2.09 2.33 2fy3A1 GLU 279 HB3 0.16 -0.06 0.08 -0.04 1.99 2.14 2fy3A1 GLU 279 HG2 0.05 -0.06 -0.09 -0.04 2.34 2.21 2fy3A1 GLU 279 HG3 0.04 0.06 0.04 -0.04 2.34 2.45 2fy3A1 LEU 280 H 0.07 0.16 0.09 -0.55 8.37 8.14 2fy3A1 LEU 280 HA 0.12 0.20 0.72 -0.75 4.35 4.64 2fy3A1 LEU 280 HB2 0.04 -0.00 0.16 -0.04 1.64 1.80 2fy3A1 LEU 280 HB3 0.04 0.01 0.12 -0.04 1.64 1.77 2fy3A1 LEU 280 HG 0.04 0.01 0.02 -0.04 1.64 1.67 2fy3A1 LEU 280 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2fy3A1 LEU 280 HD23 0.05 0.00 -0.16 -0.04 0.89 0.74 2fy3A1 SER 281 H 0.04 0.21 -0.35 -0.55 8.46 7.82 2fy3A1 SER 281 HA 0.01 0.16 0.49 -0.75 4.49 4.40 2fy3A1 SER 281 HB2 -0.07 0.02 0.13 -0.04 3.95 3.98 2fy3A1 SER 281 HB3 -0.11 0.07 0.05 -0.04 3.93 3.90 2fy3A1 ASP 282 H 0.04 0.19 0.16 -0.55 8.40 8.24 2fy3A1 ASP 282 HA 0.24 0.16 0.32 -0.75 4.63 4.59 2fy3A1 ASP 282 HB2 -0.03 -0.05 0.12 -0.04 2.71 2.72 2fy3A1 ASP 282 HB3 0.00 0.07 -0.03 -0.04 2.70 2.70 2fy3A1 THR 283 H 0.03 0.07 -0.19 -0.55 8.28 7.64 2fy3A1 THR 283 HA 0.30 0.10 0.28 -0.75 4.39 4.31 2fy3A1 THR 283 HB -0.04 -0.04 0.04 -0.04 4.32 4.23 2fy3A1 THR 283 HG23 0.18 0.03 -0.15 -0.04 1.22 1.25 2fy3A1 HIS 284 H 0.09 0.07 -0.28 -0.55 8.41 7.74 2fy3A1 HIS 284 HA 0.11 0.08 0.44 -0.75 4.63 4.50 2fy3A1 HIS 284 HB2 0.07 -0.01 0.13 -0.04 3.26 3.42 2fy3A1 HIS 284 HB3 0.06 0.04 -0.04 -0.04 3.20 3.21 2fy3A1 HIS 284 HD2 0.10 0.02 -0.13 -0.04 6.97 6.92 2fy3A1 HIS 284 HE1 0.04 -0.03 0.04 -0.04 7.75 7.75 2fy3A1 ARG 285 H 0.18 0.59 -0.19 -0.55 8.46 8.49 2fy3A1 ARG 285 HA 0.06 0.00 0.34 -0.75 4.34 3.99 2fy3A1 ARG 285 HB2 0.14 0.09 0.03 -0.04 1.90 2.11 2fy3A1 ARG 285 HB3 0.02 0.02 -0.08 -0.04 1.80 1.72 2fy3A1 ARG 285 HG2 0.04 -0.09 -0.06 -0.04 1.67 1.53 2fy3A1 ARG 285 HG3 0.09 0.06 -0.22 -0.04 1.67 1.55 2fy3A1 ARG 285 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 2fy3A1 ARG 285 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 2fy3A1 ALA 286 H 0.22 0.54 -0.28 -0.55 8.40 8.34 2fy3A1 ALA 286 HA -0.03 0.04 0.27 -0.75 4.34 3.87 2fy3A1 ALA 286 HB3 0.33 0.03 -0.04 -0.04 1.41 1.70 2fy3A1 LEU 287 H 0.08 0.35 -0.41 -0.55 8.37 7.85 2fy3A1 LEU 287 HA -0.33 0.05 0.36 -0.75 4.35 3.68 2fy3A1 LEU 287 HB2 0.07 0.17 0.12 -0.04 1.64 1.95 2fy3A1 LEU 287 HB3 -0.00 -0.07 -0.05 -0.04 1.64 1.49 2fy3A1 LEU 287 HG 0.25 0.28 0.03 -0.04 1.64 2.16 2fy3A1 LEU 287 HD13 0.22 -0.02 -0.03 -0.04 0.93 1.07 2fy3A1 LEU 287 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.86 2fy3A1 GLN 288 H -0.02 0.46 -0.24 -0.55 8.47 8.12 2fy3A1 GLN 288 HA 0.01 -0.10 0.26 -0.75 4.36 3.78 2fy3A1 GLN 288 HB2 0.01 0.00 0.00 -0.04 2.15 2.13 2fy3A1 GLN 288 HB3 -0.01 0.15 0.02 -0.04 2.02 2.14 2fy3A1 GLN 288 HG2 -0.00 0.04 -0.24 -0.04 2.40 2.15 2fy3A1 GLN 288 HG3 0.02 -0.03 -0.08 -0.04 2.39 2.26 2fy3A1 GLN 288 HE21 0.01 -0.06 -0.07 -0.04 6.97 6.81 2fy3A1 GLN 288 HE22 0.01 0.02 -0.12 -0.04 7.69 7.55 2fy3A1 LEU 289 H -0.09 0.46 -0.32 -0.55 8.37 7.89 2fy3A1 LEU 289 HA -0.08 0.03 0.25 -0.75 4.35 3.80 2fy3A1 LEU 289 HB2 -0.13 0.06 -0.02 -0.04 1.64 1.51 2fy3A1 LEU 289 HB3 -0.14 -0.00 -0.22 -0.04 1.64 1.24 2fy3A1 LEU 289 HG -0.22 0.02 -0.24 -0.04 1.64 1.15 2fy3A1 LEU 289 HD13 -0.16 -0.02 -0.30 -0.04 0.93 0.41 2fy3A1 LEU 289 HD23 -0.11 0.01 -0.30 -0.04 0.89 0.45 2fy3A1 LEU 290 H -0.21 0.32 -0.39 -0.55 8.37 7.54 2fy3A1 LEU 290 HA -0.07 0.15 0.48 -0.75 4.35 4.16 2fy3A1 LEU 290 HB2 -0.42 -0.01 0.10 -0.04 1.64 1.27 2fy3A1 LEU 290 HB3 -0.18 -0.08 -0.06 -0.04 1.64 1.28 2fy3A1 LEU 290 HG -0.27 0.13 -0.07 -0.04 1.64 1.40 2fy3A1 LEU 290 HD13 -0.62 -0.05 -0.22 -0.04 0.93 0.00 2fy3A1 LEU 290 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.63 2fy3A1 HIS 291 H -0.34 0.44 -0.02 -0.55 8.41 7.94 2fy3A1 HIS 291 HA 0.12 0.26 0.71 -0.75 4.63 4.96 2fy3A1 HIS 291 HB2 0.02 -0.07 0.13 -0.04 3.26 3.31 2fy3A1 HIS 291 HB3 0.00 0.09 -0.20 -0.04 3.20 3.05 2fy3A1 HIS 291 HD2 0.02 0.06 -0.16 -0.04 6.97 6.84 2fy3A1 HIS 291 HE1 0.02 -0.02 -0.10 -0.04 7.75 7.60 2fy3A1 GLY 292 H 0.05 0.59 -0.04 -0.55 8.43 8.48 2fy3A1 GLY 292 HA2 0.06 0.17 0.30 -0.51 4.01 4.04 2fy3A1 GLY 292 HA3 0.11 0.05 -0.04 -0.51 4.01 3.62 2fy3A1 GLY 293 H 0.82 0.12 -0.79 -0.55 8.43 8.04 2fy3A1 GLY 293 HA2 0.22 0.05 0.18 -0.51 4.01 3.95 2fy3A1 GLY 293 HA3 0.10 0.07 0.49 -0.51 4.01 4.15 2fy3A1 GLY 294 H 0.06 0.41 -0.18 -0.55 8.43 8.18 2fy3A1 GLY 294 HA2 -0.01 0.11 0.28 -0.51 4.01 3.88 2fy3A1 GLY 294 HA3 -0.03 0.18 0.64 -0.51 4.01 4.29 2fy3A1 TYR 295 H 0.13 0.23 0.09 -0.55 8.29 8.18 2fy3A1 TYR 295 HA -0.01 -0.03 0.18 -0.75 4.56 3.95 2fy3A1 TYR 295 HB2 -0.03 0.03 0.08 -0.04 3.06 3.10 2fy3A1 TYR 295 HB3 -0.02 0.01 0.07 -0.04 2.98 2.99 2fy3A1 TYR 295 HD2 -0.01 -0.04 -0.08 -0.04 7.15 6.97 2fy3A1 TYR 295 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2fy3A1 SER 296 H -0.01 0.08 -0.28 -0.55 8.46 7.70 2fy3A1 SER 296 HA -0.26 0.08 0.39 -0.75 4.49 3.94 2fy3A1 SER 296 HB2 -0.06 0.01 0.08 -0.04 3.95 3.94 2fy3A1 SER 296 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.88 2fy3A1 LYS 297 H -0.08 0.40 -0.63 -0.55 8.42 7.56 2fy3A1 LYS 297 HA -0.07 0.22 0.98 -0.75 4.32 4.70 2fy3A1 LYS 297 HB2 0.00 0.08 0.17 -0.04 1.87 2.08 2fy3A1 LYS 297 HB3 -0.01 0.00 0.12 -0.04 1.79 1.86 2fy3A1 LYS 297 HG2 -0.02 -0.05 -0.26 -0.04 1.46 1.09 2fy3A1 LYS 297 HG3 -0.00 -0.04 -0.00 -0.04 1.46 1.38 2fy3A1 LYS 297 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 2fy3A1 LYS 297 HD3 -0.04 0.24 -0.07 -0.04 1.68 1.77 2fy3A1 LYS 297 HE2 -0.02 -0.00 -0.10 -0.04 2.99 2.82 2fy3A1 LYS 297 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 2fy3A1 ASN 298 H 0.01 0.64 0.22 -0.55 8.53 8.85 2fy3A1 ASN 298 HA -0.01 0.13 0.87 -0.75 4.76 4.99 2fy3A1 ASN 298 HB2 0.02 0.12 0.11 -0.04 2.88 3.09 2fy3A1 ASN 298 HB3 0.02 -0.02 0.14 -0.04 2.79 2.89 2fy3A1 ASN 298 HD21 0.00 0.31 -0.13 -0.04 7.03 7.17 2fy3A1 ASN 298 HD22 0.01 0.02 -0.08 -0.04 7.74 7.65 2fy3A1 GLY 299 H 0.03 0.49 -0.18 -0.55 8.43 8.22 2fy3A1 GLY 299 HA2 0.12 0.18 0.14 -0.51 4.01 3.94 2fy3A1 GLY 299 HA3 0.09 -0.13 -0.06 -0.51 4.01 3.39 2fy3A1 ALA 300 H 0.07 0.10 -0.63 -0.55 8.40 7.40 2fy3A1 ALA 300 HA 0.10 0.20 0.64 -0.75 4.34 4.53 2fy3A1 ALA 300 HB3 0.24 0.01 -0.02 -0.04 1.41 1.60 2fy3A1 ASN 301 H 0.04 0.31 -0.39 -0.55 8.53 7.95 2fy3A1 ASN 301 HA -0.03 0.02 0.39 -0.75 4.76 4.39 2fy3A1 ASN 301 HB2 -0.00 -0.05 0.06 -0.04 2.88 2.85 2fy3A1 ASN 301 HB3 0.02 0.12 0.12 -0.04 2.79 3.01 2fy3A1 ASN 301 HD21 0.02 0.21 -0.33 -0.04 7.03 6.89 2fy3A1 ASN 301 HD22 0.02 -0.01 -0.20 -0.04 7.74 7.51 2fy3A1 ARG 302 H 0.17 0.49 -0.73 -0.55 8.46 7.84 2fy3A1 ARG 302 HA 0.10 0.13 0.51 -0.75 4.34 4.33 2fy3A1 ARG 302 HB2 -0.15 0.05 -0.36 -0.04 1.90 1.41 2fy3A1 ARG 302 HB3 -0.56 -0.04 -0.16 -0.04 1.80 1.00 2fy3A1 ARG 302 HG2 -0.00 -0.02 -1.12 -0.04 1.67 0.48 2fy3A1 ARG 302 HG3 -0.02 0.03 -0.40 -0.04 1.67 1.24 2fy3A1 ARG 302 HD2 -0.32 0.02 -0.18 -0.04 3.22 2.70 2fy3A1 ARG 302 HD3 -0.09 0.01 -0.10 -0.04 3.22 3.01 2fy3A1 TRP 303 H -0.02 0.28 -0.16 -0.55 7.97 7.52 2fy3A1 TRP 303 HA -0.06 0.08 0.59 -0.75 4.62 4.48 2fy3A1 TRP 303 HB2 -0.01 0.02 -0.22 -0.04 3.23 2.98 2fy3A1 TRP 303 HB3 0.04 0.04 0.08 -0.04 3.23 3.35 2fy3A1 TRP 303 HD1 0.21 -0.14 -0.20 -0.04 7.22 7.05 2fy3A1 TRP 303 HE1 0.61 0.05 -0.09 -0.04 10.20 10.73 2fy3A1 TRP 303 HE3 -0.77 0.06 -0.04 -0.04 7.59 6.80 2fy3A1 TRP 303 HZ2 0.49 0.01 -0.06 -0.04 7.44 7.84 2fy3A1 TRP 303 HZ3 -0.46 -0.09 -0.21 -0.04 7.13 6.33 2fy3A1 TRP 303 HH2 -0.03 -0.03 -0.11 -0.04 7.19 6.97 2fy3A1 TYR 304 H -0.18 0.17 -0.04 -0.55 8.29 7.69 2fy3A1 TYR 304 HA -0.01 0.16 0.25 -0.75 4.56 4.21 2fy3A1 TYR 304 HB2 -0.25 0.15 0.04 -0.04 3.06 2.97 2fy3A1 TYR 304 HB3 -0.10 0.00 -0.04 -0.04 2.98 2.80 2fy3A1 TYR 304 HD2 -0.16 -0.01 -0.23 -0.04 7.15 6.72 2fy3A1 TYR 304 HE2 -0.05 0.11 -0.11 -0.04 6.85 6.75 2fy3A1 ASP 305 H -0.04 -0.01 -0.15 -0.55 8.40 7.65 2fy3A1 ASP 305 HA -0.07 0.09 0.39 -0.75 4.63 4.29 2fy3A1 ASP 305 HB2 0.18 -0.06 -0.03 -0.04 2.71 2.76 2fy3A1 ASP 305 HB3 -1.08 -0.03 -0.00 -0.04 2.70 1.54 2fy3A1 LYS 306 H 0.38 0.12 -0.43 -0.55 8.42 7.93 2fy3A1 LYS 306 HA 0.22 0.11 0.55 -0.75 4.32 4.45 2fy3A1 LYS 306 HB2 0.37 -0.07 -0.02 -0.04 1.87 2.11 2fy3A1 LYS 306 HB3 0.24 0.04 -0.02 -0.04 1.79 2.01 2fy3A1 LYS 306 HG2 0.16 -0.10 -0.12 -0.04 1.46 1.37 2fy3A1 LYS 306 HG3 0.17 -0.08 -0.12 -0.04 1.46 1.39 2fy3A1 LYS 306 HD2 0.25 0.06 0.21 -0.04 1.69 2.16 2fy3A1 LYS 306 HD3 0.28 0.03 -0.04 -0.04 1.68 1.91 2fy3A1 LYS 306 HE2 0.12 -0.02 -0.41 -0.04 2.99 2.64 2fy3A1 LYS 306 HE3 0.18 -0.08 -0.12 -0.04 2.99 2.94 2fy3A1 SER 307 H 0.12 0.36 0.22 -0.55 8.46 8.62 2fy3A1 SER 307 HA -0.02 -0.05 0.41 -0.75 4.49 4.07 2fy3A1 SER 307 HB2 0.17 0.13 0.27 -0.04 3.95 4.47 2fy3A1 SER 307 HB3 0.23 -0.04 0.11 -0.04 3.93 4.20 2fy3A1 LEU 308 H 0.11 0.18 0.08 -0.55 8.37 8.19 2fy3A1 LEU 308 HA -0.10 0.33 1.18 -0.75 4.35 5.00 2fy3A1 LEU 308 HB2 0.14 0.01 0.20 -0.04 1.64 1.95 2fy3A1 LEU 308 HB3 -0.46 -0.08 -0.02 -0.04 1.64 1.03 2fy3A1 LEU 308 HG 0.07 0.14 -0.05 -0.04 1.64 1.76 2fy3A1 LEU 308 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.84 2fy3A1 LEU 308 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2fy3A1 GLN 309 H -0.20 0.63 0.26 -0.55 8.47 8.62 2fy3A1 GLN 309 HA 0.04 0.10 1.00 -0.75 4.36 4.74 2fy3A1 GLN 309 HB2 -0.10 -0.00 0.23 -0.04 2.15 2.23 2fy3A1 GLN 309 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.88 2fy3A1 GLN 309 HG2 0.06 -0.08 -0.06 -0.04 2.40 2.28 2fy3A1 GLN 309 HG3 -0.01 0.20 -0.31 -0.04 2.39 2.23 2fy3A1 GLN 309 HE21 -0.75 -0.10 -0.24 -0.04 6.97 5.84 2fy3A1 GLN 309 HE22 -0.14 0.19 -0.18 -0.04 7.69 7.51 2fy3A1 PHE 310 H 0.25 0.70 0.27 -0.55 8.34 9.01 2fy3A1 PHE 310 HA 0.05 0.17 0.97 -0.75 4.62 5.05 2fy3A1 PHE 310 HB2 0.12 -0.00 0.21 -0.04 3.15 3.44 2fy3A1 PHE 310 HB3 0.18 0.00 0.01 -0.04 3.06 3.21 2fy3A1 PHE 310 HD2 0.22 0.07 -0.06 -0.04 7.28 7.48 2fy3A1 PHE 310 HE2 0.22 0.01 -0.09 -0.04 7.38 7.47 2fy3A1 PHE 310 HZ 0.17 0.00 -0.10 -0.04 7.32 7.35 2fy3A1 VAL 311 H 0.03 0.89 0.46 -0.55 8.24 9.06 2fy3A1 VAL 311 HA 0.09 0.15 0.96 -0.75 4.13 4.57 2fy3A1 VAL 311 HB -0.06 -0.08 0.03 -0.04 2.12 1.97 2fy3A1 VAL 311 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 2fy3A1 VAL 311 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.78 2fy3A1 VAL 312 H 0.11 0.82 0.24 -0.55 8.24 8.87 2fy3A1 VAL 312 HA 0.16 0.10 0.83 -0.75 4.13 4.46 2fy3A1 VAL 312 HB 0.15 -0.00 0.08 -0.04 2.12 2.30 2fy3A1 VAL 312 HG13 0.19 -0.01 -0.10 -0.04 0.97 1.00 2fy3A1 VAL 312 HG23 0.35 -0.01 -0.26 -0.04 0.95 0.99 2fy3A1 GLY 313 H 0.07 0.71 0.07 -0.55 8.43 8.74 2fy3A1 GLY 313 HA2 0.06 0.12 0.53 -0.51 4.01 4.22 2fy3A1 GLY 313 HA3 0.05 -0.03 0.32 -0.51 4.01 3.85 2fy3A1 ARG 314 H 0.06 0.72 0.16 -0.55 8.46 8.85 2fy3A1 ARG 314 HA 0.11 0.04 0.36 -0.75 4.34 4.09 2fy3A1 ARG 314 HB2 0.03 0.09 0.13 -0.04 1.90 2.11 2fy3A1 ARG 314 HB3 0.04 -0.06 0.08 -0.04 1.80 1.83 2fy3A1 ARG 314 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.64 2fy3A1 ARG 314 HG3 0.05 0.03 -0.26 -0.04 1.67 1.45 2fy3A1 ARG 314 HD2 0.04 0.00 0.07 -0.04 3.22 3.29 2fy3A1 ARG 314 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 2fy3A1 ASP 315 H 0.06 0.04 -0.33 -0.55 8.40 7.62 2fy3A1 ASP 315 HA 0.05 0.24 0.63 -0.75 4.63 4.79 2fy3A1 ASP 315 HB2 0.02 0.07 0.15 -0.04 2.71 2.90 2fy3A1 ASP 315 HB3 0.03 -0.00 0.09 -0.04 2.70 2.77 2fy3A1 GLY 316 H 0.06 0.50 -0.47 -0.55 8.43 7.97 2fy3A1 GLY 316 HA2 -0.92 -0.01 0.10 -0.51 4.01 2.67 2fy3A1 GLY 316 HA3 -0.35 0.45 0.81 -0.51 4.01 4.41 2fy3A1 THR 317 H -0.04 -0.02 -0.14 -0.55 8.28 7.53 2fy3A1 THR 317 HA -0.06 0.16 0.67 -0.75 4.39 4.41 2fy3A1 THR 317 HB -0.01 -0.09 0.09 -0.04 4.32 4.27 2fy3A1 THR 317 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 2fy3A1 CYS 318 H -0.07 0.32 0.19 -0.55 8.50 8.40 2fy3A1 CYS 318 HA -0.03 0.28 0.91 -0.75 4.58 4.99 2fy3A1 CYS 318 HB2 0.14 0.02 -0.00 -0.04 2.97 3.08 2fy3A1 CYS 318 HB3 0.28 0.08 0.14 -0.04 2.97 3.43 2fy3A1 GLY 319 H -0.22 0.64 0.43 -0.55 8.43 8.74 2fy3A1 GLY 319 HA2 -2.58 -0.04 0.43 -0.51 4.01 1.31 2fy3A1 GLY 319 HA3 -0.67 0.20 0.73 -0.51 4.01 3.75 2fy3A1 VAL 320 H -0.40 0.57 0.38 -0.55 8.24 8.24 2fy3A1 VAL 320 HA -0.23 0.31 1.18 -0.75 4.13 4.64 2fy3A1 VAL 320 HB -0.21 -0.03 -0.14 -0.04 2.12 1.70 2fy3A1 VAL 320 HG13 -0.00 -0.02 -0.01 -0.04 0.97 0.89 2fy3A1 VAL 320 HG23 -0.58 0.01 -0.29 -0.04 0.95 0.05 2fy3A1 VAL 321 H -0.18 0.70 0.38 -0.55 8.24 8.60 2fy3A1 VAL 321 HA -0.08 0.14 0.88 -0.75 4.13 4.31 2fy3A1 VAL 321 HB -0.11 -0.09 0.15 -0.04 2.12 2.02 2fy3A1 VAL 321 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 2fy3A1 VAL 321 HG23 -0.08 0.04 0.00 -0.04 0.95 0.87 2fy3A1 CYS 322 H -0.06 0.75 0.25 -0.55 8.50 8.90 2fy3A1 CYS 322 HA -0.08 0.47 1.25 -0.75 4.58 5.47 2fy3A1 CYS 322 HB2 -0.05 -0.13 -0.17 -0.04 2.97 2.59 2fy3A1 CYS 322 HB3 -0.10 -0.01 0.01 -0.04 2.97 2.83 2fy3A1 GLU 323 H -0.10 0.72 0.35 -0.55 8.60 9.03 2fy3A1 GLU 323 HA -0.07 -0.01 0.65 -0.75 4.29 4.10 2fy3A1 GLU 323 HB2 -0.04 0.31 -0.08 -0.04 2.09 2.24 2fy3A1 GLU 323 HB3 -0.13 -0.10 -0.00 -0.04 1.99 1.72 2fy3A1 GLU 323 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.22 2fy3A1 GLU 323 HG3 -0.05 0.14 -0.06 -0.04 2.34 2.33 2fy3A1 HIS 324 H -0.13 0.12 0.07 -0.55 8.41 7.93 2fy3A1 HIS 324 HA -0.46 0.19 0.36 -0.75 4.63 3.96 2fy3A1 HIS 324 HB2 -0.24 0.17 0.07 -0.04 3.26 3.21 2fy3A1 HIS 324 HB3 -1.00 -0.03 -0.08 -0.04 3.20 2.05 2fy3A1 HIS 324 HD2 -0.02 0.22 0.06 -0.04 6.97 7.18 2fy3A1 HIS 324 HE1 0.12 -0.24 0.00 -0.04 7.75 7.59 2fy3A1 SER 325 H -0.34 0.06 -0.18 -0.55 8.46 7.45 2fy3A1 SER 325 HA -0.48 -0.00 0.18 -0.75 4.49 3.43 2fy3A1 SER 325 HB2 -0.08 -0.05 -0.03 -0.04 3.95 3.75 2fy3A1 SER 325 HB3 -0.19 -0.02 -0.00 -0.04 3.93 3.67 2fy3A1 PRO 326 HA 0.06 0.02 0.44 -0.51 4.44 4.46 2fy3A1 PRO 326 HB2 0.15 0.07 -0.11 -0.04 2.28 2.35 2fy3A1 PRO 326 HB3 0.14 0.01 0.02 -0.04 2.02 2.16 2fy3A1 PRO 326 HG2 -0.08 0.10 -0.03 -0.04 2.03 1.98 2fy3A1 PRO 326 HG3 -0.02 -0.04 -0.10 -0.04 2.03 1.82 2fy3A1 PRO 326 HD2 -0.51 0.42 -0.27 -0.04 3.68 3.28 2fy3A1 PRO 326 HD3 -0.21 -0.12 -0.15 -0.04 3.65 3.13 2fy3A1 PHE 327 H -0.62 0.43 -0.12 -0.55 8.34 7.47 2fy3A1 PHE 327 HA 0.02 0.03 0.54 -0.75 4.62 4.45 2fy3A1 PHE 327 HB2 -0.12 -0.18 0.01 -0.04 3.15 2.82 2fy3A1 PHE 327 HB3 -0.08 0.15 -0.15 -0.04 3.06 2.94 2fy3A1 PHE 327 HD2 -0.11 0.02 -0.42 -0.04 7.28 6.73 2fy3A1 PHE 327 HE2 -0.13 0.04 -0.10 -0.04 7.38 7.15 2fy3A1 PHE 327 HZ -0.15 0.03 -0.11 -0.04 7.32 7.05 2fy3A1 ASP 328 H 0.15 0.02 0.10 -0.55 8.40 8.12 2fy3A1 ASP 328 HA 0.05 0.38 0.85 -0.75 4.63 5.15 2fy3A1 ASP 328 HB2 0.10 -0.08 0.04 -0.04 2.71 2.73 2fy3A1 ASP 328 HB3 0.20 -0.10 0.13 -0.04 2.70 2.88 2fy3A1 GLY 329 H 0.09 0.19 0.10 -0.55 8.43 8.26 2fy3A1 GLY 329 HA2 0.03 0.13 0.25 -0.51 4.01 3.91 2fy3A1 GLY 329 HA3 0.07 0.10 0.27 -0.51 4.01 3.94 2fy3A1 ILE 330 H 0.05 0.09 -0.11 -0.55 8.25 7.72 2fy3A1 ILE 330 HA 0.03 0.12 0.37 -0.75 4.18 3.94 2fy3A1 ILE 330 HB 0.01 -0.05 0.07 -0.04 1.89 1.88 2fy3A1 ILE 330 HG12 0.04 -0.08 0.08 -0.04 1.49 1.49 2fy3A1 ILE 330 HG13 0.03 0.02 0.04 -0.04 1.21 1.26 2fy3A1 ILE 330 HG23 0.04 0.03 -0.12 -0.04 0.93 0.83 2fy3A1 ILE 330 HD13 0.03 0.03 0.04 -0.04 0.88 0.94 2fy3A1 VAL 331 H -0.05 0.11 -0.17 -0.55 8.24 7.58 2fy3A1 VAL 331 HA -0.26 0.06 0.39 -0.75 4.13 3.57 2fy3A1 VAL 331 HB -0.18 0.09 0.02 -0.04 2.12 2.00 2fy3A1 VAL 331 HG13 -0.92 0.02 -0.28 -0.04 0.97 -0.25 2fy3A1 VAL 331 HG23 -0.44 -0.02 -0.02 -0.04 0.95 0.43 2fy3A1 LEU 332 H 0.02 0.38 -0.29 -0.55 8.37 7.94 2fy3A1 LEU 332 HA -0.12 0.05 0.27 -0.75 4.35 3.79 2fy3A1 LEU 332 HB2 0.27 0.09 -0.10 -0.04 1.64 1.86 2fy3A1 LEU 332 HB3 0.07 0.05 0.04 -0.04 1.64 1.75 2fy3A1 LEU 332 HG 0.05 -0.05 -0.38 -0.04 1.64 1.22 2fy3A1 LEU 332 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.87 2fy3A1 LEU 332 HD23 0.01 0.01 -0.18 -0.04 0.89 0.69 2fy3A1 VAL 333 H 0.02 0.61 -0.18 -0.55 8.24 8.13 2fy3A1 VAL 333 HA 0.05 -0.02 0.39 -0.75 4.13 3.79 2fy3A1 VAL 333 HB 0.04 0.12 0.12 -0.04 2.12 2.36 2fy3A1 VAL 333 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 2fy3A1 VAL 333 HG23 0.05 0.01 -0.08 -0.04 0.95 0.89 2fy3A1 GLN 334 H 0.03 0.54 -0.11 -0.55 8.47 8.38 2fy3A1 GLN 334 HA 0.08 -0.01 0.38 -0.75 4.36 4.06 2fy3A1 GLN 334 HB2 0.18 0.11 0.15 -0.04 2.15 2.55 2fy3A1 GLN 334 HB3 0.24 -0.01 -0.00 -0.04 2.02 2.20 2fy3A1 GLN 334 HG2 0.08 0.26 0.08 -0.04 2.40 2.78 2fy3A1 GLN 334 HG3 0.21 -0.05 -0.02 -0.04 2.39 2.49 2fy3A1 GLN 334 HE21 0.06 -0.02 -0.03 -0.04 6.97 6.93 2fy3A1 GLN 334 HE22 0.06 0.02 -0.04 -0.04 7.69 7.70 2fy3A1 CYS 335 H -0.03 0.54 -0.21 -0.55 8.50 8.26 2fy3A1 CYS 335 HA -0.61 0.03 0.40 -0.75 4.58 3.64 2fy3A1 CYS 335 HB2 -0.14 0.01 0.07 -0.04 2.97 2.86 2fy3A1 CYS 335 HB3 -0.15 0.15 0.16 -0.04 2.97 3.08 2fy3A1 THR 336 H -0.02 0.67 -0.00 -0.55 8.28 8.39 2fy3A1 THR 336 HA 0.07 0.00 0.29 -0.75 4.39 4.00 2fy3A1 THR 336 HB 0.17 0.06 0.05 -0.04 4.32 4.56 2fy3A1 THR 336 HG23 0.07 0.04 0.09 -0.04 1.22 1.38 2fy3A1 GLU 337 H 0.01 0.79 -0.20 -0.55 8.60 8.65 2fy3A1 GLU 337 HA -0.05 -0.04 0.48 -0.75 4.29 3.93 2fy3A1 GLU 337 HB2 0.03 0.24 0.11 -0.04 2.09 2.43 2fy3A1 GLU 337 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.90 2fy3A1 GLU 337 HG2 0.00 -0.09 0.02 -0.04 2.34 2.23 2fy3A1 GLU 337 HG3 0.03 0.08 0.01 -0.04 2.34 2.41 2fy3A1 HIS 338 H 0.04 0.52 -0.25 -0.55 8.41 8.18 2fy3A1 HIS 338 HA 0.01 -0.01 0.47 -0.75 4.63 4.35 2fy3A1 HIS 338 HB2 0.07 0.06 0.16 -0.04 3.26 3.51 2fy3A1 HIS 338 HB3 -0.23 0.16 0.23 -0.04 3.20 3.32 2fy3A1 HIS 338 HD2 0.16 -0.00 0.00 -0.04 6.97 7.08 2fy3A1 HIS 338 HE1 0.16 0.00 -0.10 -0.04 7.75 7.76 2fy3A1 LEU 339 H -0.04 0.59 -0.07 -0.55 8.37 8.31 2fy3A1 LEU 339 HA 0.02 0.04 0.33 -0.75 4.35 3.99 2fy3A1 LEU 339 HB2 -0.10 0.08 0.10 -0.04 1.64 1.69 2fy3A1 LEU 339 HB3 -0.15 -0.03 -0.05 -0.04 1.64 1.37 2fy3A1 LEU 339 HG -0.18 0.27 -0.10 -0.04 1.64 1.59 2fy3A1 LEU 339 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.75 2fy3A1 LEU 339 HD23 -0.09 -0.04 -0.27 -0.04 0.89 0.45 2fy3A1 LEU 340 H -0.13 0.59 -0.11 -0.55 8.37 8.17 2fy3A1 LEU 340 HA -0.17 0.01 0.34 -0.75 4.35 3.78 2fy3A1 LEU 340 HB2 -0.14 0.06 0.11 -0.04 1.64 1.64 2fy3A1 LEU 340 HB3 -0.15 -0.07 -0.02 -0.04 1.64 1.36 2fy3A1 LEU 340 HG -0.44 0.26 0.06 -0.04 1.64 1.48 2fy3A1 LEU 340 HD13 -0.39 -0.04 -0.10 -0.04 0.93 0.35 2fy3A1 LEU 340 HD23 -0.70 -0.02 -0.04 -0.04 0.89 0.09 2fy3A1 LYS 341 H -0.08 0.57 -0.26 -0.55 8.42 8.09 2fy3A1 LYS 341 HA -0.06 -0.00 0.48 -0.75 4.32 3.97 2fy3A1 LYS 341 HB2 -0.07 0.02 0.13 -0.04 1.87 1.91 2fy3A1 LYS 341 HB3 -0.14 0.13 0.16 -0.04 1.79 1.89 2fy3A1 LYS 341 HG2 -0.10 -0.01 -0.11 -0.04 1.46 1.20 2fy3A1 LYS 341 HG3 -0.06 -0.06 0.06 -0.04 1.46 1.36 2fy3A1 LYS 341 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.57 2fy3A1 LYS 341 HD3 -0.09 0.03 -0.02 -0.04 1.68 1.56 2fy3A1 LYS 341 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 2fy3A1 LYS 341 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2fy3A1 HIS 342 H -0.02 0.60 -0.16 -0.55 8.41 8.28 2fy3A1 HIS 342 HA -0.11 -0.03 0.45 -0.75 4.63 4.19 2fy3A1 HIS 342 HB2 -0.12 -0.01 0.12 -0.04 3.26 3.21 2fy3A1 HIS 342 HB3 -0.05 0.16 0.21 -0.04 3.20 3.47 2fy3A1 HIS 342 HD2 0.05 -0.03 -0.00 -0.04 6.97 6.94 2fy3A1 HIS 342 HE1 -0.04 -0.07 -0.13 -0.04 7.75 7.47 2fy3A1 MET 343 H -0.01 0.41 -0.28 -0.55 8.47 8.05 2fy3A1 MET 343 HA -0.01 0.03 0.38 -0.75 4.52 4.17 2fy3A1 MET 343 HB2 -0.11 0.15 0.06 -0.04 2.15 2.21 2fy3A1 MET 343 HB3 -0.14 -0.09 0.02 -0.04 2.03 1.78 2fy3A1 MET 343 HG2 -0.16 -0.02 -0.22 -0.04 2.63 2.18 2fy3A1 MET 343 HG3 -0.10 0.17 -0.06 -0.04 2.56 2.53 2fy3A1 MET 343 HE3 -1.09 -0.01 -0.05 -0.04 2.10 0.90 2fy3A1 THR 344 H -0.07 0.26 -0.79 -0.55 8.28 7.12 2fy3A1 THR 344 HA -0.04 -0.00 0.54 -0.75 4.39 4.13 2fy3A1 THR 344 HB -0.07 0.42 0.24 -0.04 4.32 4.88 2fy3A1 THR 344 HG23 -0.04 -0.05 -0.12 -0.04 1.22 0.97 2fy3A1 GLN 345 H -0.15 0.23 -0.01 -0.55 8.47 8.01 2fy3A1 GLN 345 HA -0.10 -0.03 0.44 -0.75 4.36 3.92 2fy3A1 GLN 345 HB2 -0.31 0.11 0.14 -0.04 2.15 2.05 2fy3A1 GLN 345 HB3 -0.15 -0.04 0.04 -0.04 2.02 1.83 2fy3A1 GLN 345 HG2 -0.10 -0.07 0.03 -0.04 2.40 2.22 2fy3A1 GLN 345 HG3 -0.13 0.15 0.11 -0.04 2.39 2.47 2fy3A1 GLN 345 HE21 -0.07 -0.03 -0.02 -0.04 6.97 6.82 2fy3A1 GLN 345 HE22 -0.07 -0.03 -0.01 -0.04 7.69 7.54 2fy3A1 PRO 346 HA -0.06 -0.03 0.36 -0.51 4.44 4.20 2fy3A1 PRO 346 HB2 -0.05 -0.00 -0.01 -0.04 2.28 2.17 2fy3A1 PRO 346 HB3 -0.04 -0.02 0.08 -0.04 2.02 2.00 2fy3A1 PRO 346 HG2 -0.04 -0.03 0.08 -0.04 2.03 2.00 2fy3A1 PRO 346 HG3 -0.04 0.04 0.12 -0.04 2.03 2.11 2fy3A1 PRO 346 HD2 -0.07 0.04 0.16 -0.04 3.68 3.77 2fy3A1 PRO 346 HD3 -0.06 0.15 0.25 -0.04 3.65 3.95 2fy3A1 GLU 349 H -0.05 0.01 0.14 -0.55 8.60 8.15 2fy3A1 GLU 349 HA -0.06 0.04 0.44 -0.75 4.29 3.96 2fy3A1 GLU 349 HB2 -0.04 -0.05 0.14 -0.04 2.09 2.11 2fy3A1 GLU 349 HB3 -0.03 0.00 0.07 -0.04 1.99 1.99 2fy3A1 GLU 349 HG2 -0.05 0.06 0.07 -0.04 2.34 2.38 2fy3A1 GLU 349 HG3 -0.05 -0.02 0.12 -0.04 2.34 2.36 2fy3A1 LEU 350 H -0.03 0.05 0.17 -0.55 8.37 8.02 2fy3A1 LEU 350 HA -0.03 0.07 0.34 -0.75 4.35 3.97 2fy3A1 LEU 350 HB2 0.01 0.02 -0.01 -0.04 1.64 1.63 2fy3A1 LEU 350 HB3 0.01 -0.14 0.12 -0.04 1.64 1.59 2fy3A1 LEU 350 HG 0.01 0.04 0.11 -0.04 1.64 1.75 2fy3A1 LEU 350 HD13 0.12 -0.00 0.01 -0.04 0.93 1.01 2fy3A1 LEU 350 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 2fy3A1 VAL 351 H -0.01 0.04 0.10 -0.55 8.24 7.82 2fy3A1 VAL 351 HA -0.01 0.19 0.64 -0.75 4.13 4.20 2fy3A1 VAL 351 HB -0.01 -0.11 0.24 -0.04 2.12 2.20 2fy3A1 VAL 351 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 2fy3A1 VAL 351 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 2fy3A1 ARG 352 H -0.00 0.05 0.12 -0.55 8.46 8.08 2fy3A1 ARG 352 HA -0.00 -0.05 0.39 -0.75 4.34 3.93 2fy3A1 ARG 352 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 2fy3A1 ARG 352 HB3 0.00 0.05 0.05 -0.04 1.80 1.86 2fy3A1 ARG 352 HG2 0.00 0.00 0.11 -0.04 1.67 1.74 2fy3A1 ARG 352 HG3 0.00 -0.08 0.16 -0.04 1.67 1.71 2fy3A1 ARG 352 HD2 0.01 0.03 0.04 -0.04 3.22 3.25 2fy3A1 ARG 352 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 2fy3A1 SER 353 H 0.00 0.07 0.29 -0.55 8.46 8.27 2fy3A1 SER 353 HA 0.00 0.05 0.56 -0.75 4.49 4.35 2fy3A1 SER 353 HB2 0.00 -0.30 0.20 -0.04 3.95 3.81 2fy3A1 SER 353 HB3 -0.00 0.24 -0.09 -0.04 3.93 4.03 2fy3A1 PRO 354 HA 0.01 0.15 0.87 -0.51 4.44 4.96 2fy3A1 PRO 354 HB2 0.00 0.04 0.00 -0.04 2.28 2.29 2fy3A1 PRO 354 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2fy3A1 PRO 354 HG2 0.00 0.06 0.17 -0.04 2.03 2.23 2fy3A1 PRO 354 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 2fy3A1 PRO 354 HD2 0.00 0.03 0.34 -0.04 3.68 4.00 2fy3A1 PRO 354 HD3 -0.00 0.28 0.17 -0.04 3.65 4.06 2fy3A1 MET 355 H 0.01 0.36 0.26 -0.55 8.47 8.55 2fy3A1 MET 355 HA 0.01 0.08 0.52 -0.75 4.52 4.37 2fy3A1 MET 355 HB2 0.01 0.05 -0.32 -0.04 2.15 1.84 2fy3A1 MET 355 HB3 0.01 0.01 -0.13 -0.04 2.03 1.88 2fy3A1 MET 355 HG2 0.01 0.01 -0.12 -0.04 2.63 2.49 2fy3A1 MET 355 HG3 0.01 -0.01 0.05 -0.04 2.56 2.56 2fy3A1 MET 355 HE3 0.01 0.00 -0.15 -0.04 2.10 1.92 2fy3A1 VAL 356 H 0.00 0.11 0.03 -0.55 8.24 7.84 2fy3A1 VAL 356 HA 0.00 0.28 1.09 -0.75 4.13 4.75 2fy3A1 VAL 356 HB 0.00 0.02 0.19 -0.04 2.12 2.29 2fy3A1 VAL 356 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 2fy3A1 VAL 356 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 2fy3A1 PRO 357 HA -0.00 -0.02 0.39 -0.51 4.44 4.30 2fy3A1 PRO 357 HB2 -0.00 0.06 0.04 -0.04 2.28 2.34 2fy3A1 PRO 357 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 2fy3A1 PRO 357 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 2fy3A1 PRO 357 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2fy3A1 PRO 357 HD2 0.00 -0.07 0.11 -0.04 3.68 3.69 2fy3A1 PRO 357 HD3 0.00 0.12 0.21 -0.04 3.65 3.94 2fy3A1 LEU 359 H -0.00 0.07 0.13 -0.55 8.37 8.03 2fy3A1 LEU 359 HA -0.00 0.19 0.88 -0.75 4.35 4.66 2fy3A1 LEU 359 HB2 0.00 0.16 0.03 -0.04 1.64 1.79 2fy3A1 LEU 359 HB3 -0.00 -0.08 0.17 -0.04 1.64 1.69 2fy3A1 LEU 359 HG -0.01 0.11 -0.11 -0.04 1.64 1.59 2fy3A1 LEU 359 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 2fy3A1 LEU 359 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2fy3A1 PRO 360 HA -0.01 -0.04 0.41 -0.51 4.44 4.30 2fy3A1 PRO 360 HB2 -0.01 0.05 -0.04 -0.04 2.28 2.24 2fy3A1 PRO 360 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 2fy3A1 PRO 360 HG2 -0.01 0.03 0.00 -0.04 2.03 2.02 2fy3A1 PRO 360 HG3 -0.00 -0.02 -0.04 -0.04 2.03 1.92 2fy3A1 PRO 360 HD2 -0.00 0.10 0.13 -0.04 3.68 3.86 2fy3A1 PRO 360 HD3 -0.00 0.30 -0.18 -0.04 3.65 3.72 2fy3A1 ALA 361 H -0.00 0.02 0.15 -0.55 8.40 8.03 2fy3A1 ALA 361 HA -0.01 0.13 0.52 -0.75 4.34 4.23 2fy3A1 ALA 361 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 2fy3A1 PRO 362 HA 0.04 0.08 0.51 -0.51 4.44 4.55 2fy3A1 PRO 362 HB2 0.03 -0.06 -0.05 -0.04 2.28 2.16 2fy3A1 PRO 362 HB3 0.07 0.10 -0.04 -0.04 2.02 2.11 2fy3A1 PRO 362 HG2 -0.06 0.11 0.06 -0.04 2.03 2.09 2fy3A1 PRO 362 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 2fy3A1 PRO 362 HD2 -0.04 0.03 0.18 -0.04 3.68 3.80 2fy3A1 PRO 362 HD3 -0.02 0.17 0.26 -0.04 3.65 4.01 2fy3A1 ARG 363 H 0.05 0.27 0.26 -0.55 8.46 8.49 2fy3A1 ARG 363 HA 0.06 0.11 0.75 -0.75 4.34 4.50 2fy3A1 ARG 363 HB2 -0.04 -0.05 0.16 -0.04 1.90 1.93 2fy3A1 ARG 363 HB3 -0.06 0.05 0.00 -0.04 1.80 1.76 2fy3A1 ARG 363 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.59 2fy3A1 ARG 363 HG3 -0.01 0.13 -0.01 -0.04 1.67 1.74 2fy3A1 ARG 363 HD2 -0.07 -0.02 0.00 -0.04 3.22 3.09 2fy3A1 ARG 363 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.11 2fy3A1 ARG 364 H -0.00 0.13 0.18 -0.55 8.46 8.21 2fy3A1 ARG 364 HA -0.76 0.15 0.66 -0.75 4.34 3.63 2fy3A1 ARG 364 HB2 -0.22 0.00 0.05 -0.04 1.90 1.69 2fy3A1 ARG 364 HB3 -0.17 -0.06 0.07 -0.04 1.80 1.60 2fy3A1 ARG 364 HG2 -0.44 0.13 -0.11 -0.04 1.67 1.21 2fy3A1 ARG 364 HG3 -1.17 -0.02 -0.04 -0.04 1.67 0.40 2fy3A1 ARG 364 HD2 -0.11 -0.08 -0.09 -0.04 3.22 2.90 2fy3A1 ARG 364 HD3 -0.10 0.04 -0.01 -0.04 3.22 3.10 2fy3A1 LEU 365 H -0.34 0.79 0.39 -0.55 8.37 8.66 2fy3A1 LEU 365 HA -0.33 0.02 0.64 -0.75 4.35 3.93 2fy3A1 LEU 365 HB2 -0.17 -0.00 0.17 -0.04 1.64 1.60 2fy3A1 LEU 365 HB3 -0.69 -0.01 -0.00 -0.04 1.64 0.90 2fy3A1 LEU 365 HG -0.14 0.01 -0.14 -0.04 1.64 1.33 2fy3A1 LEU 365 HD13 -0.20 -0.00 -0.13 -0.04 0.93 0.56 2fy3A1 LEU 365 HD23 -0.27 -0.01 -0.05 -0.04 0.89 0.53 2fy3A1 ARG 366 H -0.37 0.11 0.19 -0.55 8.46 7.84 2fy3A1 ARG 366 HA -0.22 0.17 0.66 -0.75 4.34 4.19 2fy3A1 ARG 366 HB2 -0.19 -0.04 0.08 -0.04 1.90 1.71 2fy3A1 ARG 366 HB3 -0.09 -0.03 0.03 -0.04 1.80 1.67 2fy3A1 ARG 366 HG2 -0.15 0.12 0.00 -0.04 1.67 1.61 2fy3A1 ARG 366 HG3 -0.08 -0.04 0.02 -0.04 1.67 1.53 2fy3A1 ARG 366 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 2fy3A1 ARG 366 HD3 -0.09 0.07 -0.11 -0.04 3.22 3.05 2fy3A1 TRP 367 H 0.10 0.27 0.20 -0.55 7.97 7.99 2fy3A1 TRP 367 HA 0.04 0.12 0.77 -0.75 4.62 4.80 2fy3A1 TRP 367 HB2 0.07 0.01 0.07 -0.04 3.23 3.34 2fy3A1 TRP 367 HB3 0.09 -0.05 -0.05 -0.04 3.23 3.18 2fy3A1 TRP 367 HD1 0.10 0.03 0.01 -0.04 7.22 7.32 2fy3A1 TRP 367 HE1 0.34 0.00 0.00 -0.04 10.20 10.50 2fy3A1 TRP 367 HE3 0.10 -0.10 0.05 -0.04 7.59 7.60 2fy3A1 TRP 367 HZ2 -0.23 0.01 -0.11 -0.04 7.44 7.07 2fy3A1 TRP 367 HZ3 0.14 0.02 0.00 -0.04 7.13 7.25 2fy3A1 TRP 367 HH2 -0.15 0.02 -0.17 -0.04 7.19 6.84 2fy3A1 LYS 368 H 0.29 0.16 0.05 -0.55 8.42 8.36 2fy3A1 LYS 368 HA 0.12 0.16 0.85 -0.75 4.32 4.70 2fy3A1 LYS 368 HB2 0.08 -0.06 0.07 -0.04 1.87 1.92 2fy3A1 LYS 368 HB3 0.12 -0.05 0.25 -0.04 1.79 2.07 2fy3A1 LYS 368 HG2 0.06 -0.08 0.07 -0.04 1.46 1.47 2fy3A1 LYS 368 HG3 0.08 0.14 -0.03 -0.04 1.46 1.61 2fy3A1 LYS 368 HD2 0.07 0.05 0.07 -0.04 1.69 1.84 2fy3A1 LYS 368 HD3 0.05 -0.04 0.05 -0.04 1.68 1.69 2fy3A1 LYS 368 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 2fy3A1 LYS 368 HE3 0.04 -0.05 0.03 -0.04 2.99 2.97 2fy3A1 CYS 369 H 0.13 0.21 0.03 -0.55 8.50 8.33 2fy3A1 CYS 369 HA 0.10 0.06 0.41 -0.75 4.58 4.39 2fy3A1 CYS 369 HB2 0.10 0.07 0.08 -0.04 2.97 3.18 2fy3A1 CYS 369 HB3 0.07 0.04 0.03 -0.04 2.97 3.06 2fy3A1 SER 370 H 0.05 0.24 0.22 -0.55 8.46 8.42 2fy3A1 SER 370 HA 0.04 0.16 0.41 -0.75 4.49 4.34 2fy3A1 SER 370 HB2 0.04 0.01 0.18 -0.04 3.95 4.13 2fy3A1 SER 370 HB3 0.05 0.35 -0.01 -0.04 3.93 4.28 2fy3A1 PRO 371 HA 0.00 0.10 0.44 -0.51 4.44 4.47 2fy3A1 PRO 371 HB2 0.00 0.02 0.09 -0.04 2.28 2.34 2fy3A1 PRO 371 HB3 -0.00 0.08 0.09 -0.04 2.02 2.14 2fy3A1 PRO 371 HG2 0.01 0.09 0.10 -0.04 2.03 2.19 2fy3A1 PRO 371 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 2fy3A1 PRO 371 HD2 0.02 0.12 0.23 -0.04 3.68 4.01 2fy3A1 PRO 371 HD3 0.02 0.18 0.22 -0.04 3.65 4.03 2fy3A1 GLU 372 H 0.02 0.16 -0.16 -0.55 8.60 8.08 2fy3A1 GLU 372 HA -0.05 0.10 0.40 -0.75 4.29 3.99 2fy3A1 GLU 372 HB2 0.08 -0.05 0.08 -0.04 2.09 2.16 2fy3A1 GLU 372 HB3 0.13 0.07 -0.04 -0.04 1.99 2.11 2fy3A1 GLU 372 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2fy3A1 GLU 372 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 2fy3A1 ILE 373 H 0.09 0.13 -0.14 -0.55 8.25 7.78 2fy3A1 ILE 373 HA 0.22 0.06 0.36 -0.75 4.18 4.06 2fy3A1 ILE 373 HB 0.06 -0.04 0.13 -0.04 1.89 2.00 2fy3A1 ILE 373 HG12 0.09 -0.05 0.01 -0.04 1.49 1.51 2fy3A1 ILE 373 HG13 0.09 0.10 -0.00 -0.04 1.21 1.35 2fy3A1 ILE 373 HG23 0.02 0.02 -0.11 -0.04 0.93 0.81 2fy3A1 ILE 373 HD13 0.12 -0.00 -0.02 -0.04 0.88 0.94 2fy3A1 GLN 374 H 0.02 0.42 -0.30 -0.55 8.47 8.06 2fy3A1 GLN 374 HA -0.02 0.02 0.41 -0.75 4.36 4.01 2fy3A1 GLN 374 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 2fy3A1 GLN 374 HB3 -0.02 0.12 0.07 -0.04 2.02 2.15 2fy3A1 GLN 374 HG2 -0.01 0.01 0.00 -0.04 2.40 2.37 2fy3A1 GLN 374 HG3 -0.03 -0.02 0.01 -0.04 2.39 2.31 2fy3A1 GLN 374 HE21 -0.04 0.04 0.00 -0.04 6.97 6.93 2fy3A1 GLN 374 HE22 -0.05 -0.02 0.03 -0.04 7.69 7.61 2fy3A1 GLY 375 H -0.06 0.47 -0.16 -0.55 8.43 8.14 2fy3A1 GLY 375 HA2 -0.08 0.01 0.49 -0.51 4.01 3.92 2fy3A1 GLY 375 HA3 -0.15 0.06 0.36 -0.51 4.01 3.78 2fy3A1 HIS 376 H -0.06 0.43 -0.09 -0.55 8.41 8.15 2fy3A1 HIS 376 HA -0.02 0.02 0.47 -0.75 4.63 4.35 2fy3A1 HIS 376 HB2 -0.00 0.10 0.16 -0.04 3.26 3.48 2fy3A1 HIS 376 HB3 0.01 -0.02 0.01 -0.04 3.20 3.16 2fy3A1 HIS 376 HD2 0.02 -0.10 -0.32 -0.04 6.97 6.52 2fy3A1 HIS 376 HE1 0.01 0.02 -0.08 -0.04 7.75 7.66 2fy3A1 LEU 377 H 0.01 0.62 -0.11 -0.55 8.37 8.35 2fy3A1 LEU 377 HA -0.09 0.01 0.37 -0.75 4.35 3.88 2fy3A1 LEU 377 HB2 -0.07 0.11 0.17 -0.04 1.64 1.81 2fy3A1 LEU 377 HB3 -0.15 -0.02 -0.03 -0.04 1.64 1.40 2fy3A1 LEU 377 HG -0.04 0.15 -0.01 -0.04 1.64 1.71 2fy3A1 LEU 377 HD13 -0.06 -0.03 -0.12 -0.04 0.93 0.68 2fy3A1 LEU 377 HD23 -0.14 -0.02 -0.16 -0.04 0.89 0.54 2fy3A1 ALA 378 H -0.07 0.54 -0.14 -0.55 8.40 8.19 2fy3A1 ALA 378 HA -0.11 0.01 0.41 -0.75 4.34 3.90 2fy3A1 ALA 378 HB3 -0.06 0.04 0.11 -0.04 1.41 1.46 2fy3A1 SER 379 H -0.05 0.48 -0.20 -0.55 8.46 8.15 2fy3A1 SER 379 HA -0.04 0.02 0.44 -0.75 4.49 4.15 2fy3A1 SER 379 HB2 0.01 0.11 0.20 -0.04 3.95 4.23 2fy3A1 SER 379 HB3 -0.00 -0.06 0.01 -0.04 3.93 3.83 2fy3A1 SER 380 H -0.04 0.67 -0.08 -0.55 8.46 8.47 2fy3A1 SER 380 HA -0.06 -0.04 0.42 -0.75 4.49 4.06 2fy3A1 SER 380 HB2 -0.11 0.08 0.02 -0.04 3.95 3.90 2fy3A1 SER 380 HB3 -0.13 0.13 -0.08 -0.04 3.93 3.80 2fy3A1 ALA 381 H -0.11 0.56 -0.25 -0.55 8.40 8.05 2fy3A1 ALA 381 HA -0.06 -0.03 0.42 -0.75 4.34 3.92 2fy3A1 ALA 381 HB3 -0.16 0.04 0.09 -0.04 1.41 1.34 2fy3A1 GLU 382 H -0.05 0.49 -0.17 -0.55 8.60 8.32 2fy3A1 GLU 382 HA -0.03 0.01 0.53 -0.75 4.29 4.05 2fy3A1 GLU 382 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 2fy3A1 GLU 382 HB3 -0.04 0.15 0.24 -0.04 1.99 2.30 2fy3A1 GLU 382 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.24 2fy3A1 GLU 382 HG3 -0.03 0.03 -0.28 -0.04 2.34 2.01 2fy3A1 LYS 383 H -0.05 0.66 -0.01 -0.55 8.42 8.47 2fy3A1 LYS 383 HA -0.05 0.01 0.47 -0.75 4.32 4.00 2fy3A1 LYS 383 HB2 -0.06 0.09 0.19 -0.04 1.87 2.05 2fy3A1 LYS 383 HB3 -0.06 -0.05 0.07 -0.04 1.79 1.71 2fy3A1 LYS 383 HG2 -0.04 0.38 0.06 -0.04 1.46 1.83 2fy3A1 LYS 383 HG3 -0.03 -0.11 -0.01 -0.04 1.46 1.27 2fy3A1 LYS 383 HD2 -0.04 -0.02 0.05 -0.04 1.69 1.63 2fy3A1 LYS 383 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2fy3A1 LYS 383 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 2fy3A1 LYS 383 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 2fy3A1 LEU 384 H -0.06 0.75 -0.07 -0.55 8.37 8.44 2fy3A1 LEU 384 HA -0.08 0.09 0.45 -0.75 4.35 4.06 2fy3A1 LEU 384 HB2 -0.07 0.11 0.10 -0.04 1.64 1.74 2fy3A1 LEU 384 HB3 -0.03 0.02 0.14 -0.04 1.64 1.73 2fy3A1 LEU 384 HG -0.05 -0.14 -0.10 -0.04 1.64 1.31 2fy3A1 LEU 384 HD13 -0.06 0.03 0.11 -0.04 0.93 0.96 2fy3A1 LEU 384 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.85 2fy3A1 GLN 385 H -0.04 0.40 -0.36 -0.55 8.47 7.92 2fy3A1 GLN 385 HA -0.06 -0.03 0.44 -0.75 4.36 3.95 2fy3A1 GLN 385 HB2 -0.01 0.19 0.23 -0.04 2.15 2.52 2fy3A1 GLN 385 HB3 -0.02 0.11 0.10 -0.04 2.02 2.17 2fy3A1 GLN 385 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 2fy3A1 GLN 385 HG3 -0.02 -0.02 0.00 -0.04 2.39 2.32 2fy3A1 GLN 385 HE21 -0.03 0.05 0.02 -0.04 6.97 6.97 2fy3A1 GLN 385 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 2fy3A1 ARG 386 H -0.04 0.44 -0.24 -0.55 8.46 8.07 2fy3A1 ARG 386 HA -0.02 0.01 0.44 -0.75 4.34 4.01 2fy3A1 ARG 386 HB2 -0.05 0.19 0.15 -0.04 1.90 2.15 2fy3A1 ARG 386 HB3 -0.04 -0.06 0.04 -0.04 1.80 1.70 2fy3A1 ARG 386 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.58 2fy3A1 ARG 386 HG3 -0.03 0.25 0.13 -0.04 1.67 1.98 2fy3A1 ARG 386 HD2 -0.05 0.01 0.06 -0.04 3.22 3.20 2fy3A1 ARG 386 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.12 2fy3A1 ILE 387 H -0.05 0.34 -0.26 -0.55 8.25 7.73 2fy3A1 ILE 387 HA 0.00 0.03 0.45 -0.75 4.18 3.90 2fy3A1 ILE 387 HB -0.06 0.13 0.18 -0.04 1.89 2.10 2fy3A1 ILE 387 HG12 -0.04 -0.04 0.01 -0.04 1.49 1.38 2fy3A1 ILE 387 HG13 -0.06 0.05 0.06 -0.04 1.21 1.22 2fy3A1 ILE 387 HG23 0.06 0.00 -0.21 -0.04 0.93 0.74 2fy3A1 ILE 387 HD13 -0.07 0.02 0.01 -0.04 0.88 0.80 2fy3A1 VAL 388 H -0.13 0.51 -0.06 -0.55 8.24 8.01 2fy3A1 VAL 388 HA -0.41 0.00 0.34 -0.75 4.13 3.31 2fy3A1 VAL 388 HB -0.16 0.09 0.10 -0.04 2.12 2.11 2fy3A1 VAL 388 HG13 -0.20 0.01 -0.19 -0.04 0.97 0.55 2fy3A1 VAL 388 HG23 -0.60 0.03 -0.11 -0.04 0.95 0.23 2fy3A1 LYS 389 H -0.02 0.50 -0.22 -0.55 8.42 8.13 2fy3A1 LYS 389 HA 0.06 0.06 0.50 -0.75 4.32 4.18 2fy3A1 LYS 389 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 2fy3A1 LYS 389 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 2fy3A1 LYS 389 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 2fy3A1 LYS 389 HG3 -0.02 0.09 0.06 -0.04 1.46 1.54 2fy3A1 LYS 389 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 2fy3A1 LYS 389 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2fy3A1 LYS 389 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2fy3A1 LYS 389 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2fy3A1 ASN 390 H 0.08 0.41 -0.28 -0.55 8.53 8.19 2fy3A1 ASN 390 HA 0.21 -0.02 0.52 -0.75 4.76 4.71 2fy3A1 ASN 390 HB2 0.03 0.19 0.17 -0.04 2.88 3.23 2fy3A1 ASN 390 HB3 0.11 0.08 0.12 -0.04 2.79 3.05 2fy3A1 ASN 390 HD21 -0.29 -0.06 0.02 -0.04 7.03 6.66 2fy3A1 ASN 390 HD22 -0.33 0.09 -0.02 -0.04 7.74 7.44 2fy3A1 LEU 391 H 0.18 0.40 -0.21 -0.55 8.37 8.19 2fy3A1 LEU 391 HA 0.13 0.07 0.58 -0.75 4.35 4.38 2fy3A1 LEU 391 HB2 0.20 0.03 0.05 -0.04 1.64 1.88 2fy3A1 LEU 391 HB3 0.23 0.08 0.13 -0.04 1.64 2.03 2fy3A1 LEU 391 HG 0.17 -0.10 -0.39 -0.04 1.64 1.28 2fy3A1 LEU 391 HD13 0.04 0.01 -0.08 -0.04 0.93 0.87 2fy3A1 LEU 391 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 2fy3A1 ASP 392 H -0.15 0.74 0.46 -0.55 8.40 8.89 2fy3A1 ASP 392 HA -0.20 0.12 0.84 -0.75 4.63 4.63 2fy3A1 ASP 392 HB2 -1.31 0.06 -0.02 -0.04 2.71 1.40 2fy3A1 ASP 392 HB3 -0.28 -0.01 0.03 -0.04 2.70 2.40 2fy3A1 PHE 393 H 0.19 0.25 0.09 -0.55 8.34 8.32 2fy3A1 PHE 393 HA 0.01 0.40 1.25 -0.75 4.62 5.54 2fy3A1 PHE 393 HB2 0.02 0.01 -0.19 -0.04 3.15 2.95 2fy3A1 PHE 393 HB3 0.06 -0.02 -0.04 -0.04 3.06 3.03 2fy3A1 PHE 393 HD2 0.04 0.03 -0.21 -0.04 7.28 7.10 2fy3A1 PHE 393 HE2 0.07 -0.01 -0.20 -0.04 7.38 7.20 2fy3A1 PHE 393 HZ 0.12 0.00 -0.14 -0.04 7.32 7.26 2fy3A1 ILE 394 H -0.87 0.66 0.35 -0.55 8.25 7.85 2fy3A1 ILE 394 HA -0.29 0.07 0.71 -0.75 4.18 3.91 2fy3A1 ILE 394 HB -0.08 0.03 -0.26 -0.04 1.89 1.54 2fy3A1 ILE 394 HG12 -0.07 0.02 -0.39 -0.04 1.49 1.00 2fy3A1 ILE 394 HG13 -0.07 -0.04 0.06 -0.04 1.21 1.12 2fy3A1 ILE 394 HG23 -0.09 0.02 -0.13 -0.04 0.93 0.69 2fy3A1 ILE 394 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.72 2fy3A1 VAL 395 H -0.20 0.12 0.12 -0.55 8.24 7.74 2fy3A1 VAL 395 HA -0.25 0.29 1.02 -0.75 4.13 4.43 2fy3A1 VAL 395 HB -0.15 -0.15 0.14 -0.04 2.12 1.92 2fy3A1 VAL 395 HG13 -0.44 0.01 -0.18 -0.04 0.97 0.32 2fy3A1 VAL 395 HG23 -0.05 0.01 -0.23 -0.04 0.95 0.64 2fy3A1 TYR 396 H 0.06 0.91 0.35 -0.55 8.29 9.06 2fy3A1 TYR 396 HA -0.04 0.12 0.98 -0.75 4.56 4.86 2fy3A1 TYR 396 HB2 -0.04 -0.02 -0.02 -0.04 3.06 2.93 2fy3A1 TYR 396 HB3 0.03 0.06 0.17 -0.04 2.98 3.19 2fy3A1 TYR 396 HD2 -0.03 -0.01 -0.01 -0.04 7.15 7.05 2fy3A1 TYR 396 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.74 2fy3A1 LYS 397 H -0.28 0.20 0.13 -0.55 8.42 7.92 2fy3A1 LYS 397 HA -0.24 0.17 0.98 -0.75 4.32 4.48 2fy3A1 LYS 397 HB2 -0.16 -0.01 -0.02 -0.04 1.87 1.64 2fy3A1 LYS 397 HB3 -0.18 -0.01 0.16 -0.04 1.79 1.72 2fy3A1 LYS 397 HG2 -0.16 0.03 -0.36 -0.04 1.46 0.94 2fy3A1 LYS 397 HG3 -0.12 0.00 -0.12 -0.04 1.46 1.18 2fy3A1 LYS 397 HD2 -0.08 -0.01 -0.06 -0.04 1.69 1.50 2fy3A1 LYS 397 HD3 -0.09 -0.01 -0.05 -0.04 1.68 1.48 2fy3A1 LYS 397 HE2 -0.08 0.01 -0.13 -0.04 2.99 2.75 2fy3A1 LYS 397 HE3 -0.06 0.00 -0.10 -0.04 2.99 2.79 2fy3A1 PHE 398 H -0.11 0.69 0.33 -0.55 8.34 8.70 2fy3A1 PHE 398 HA -0.36 0.03 0.68 -0.75 4.62 4.22 2fy3A1 PHE 398 HB2 0.03 0.02 0.10 -0.04 3.15 3.27 2fy3A1 PHE 398 HB3 -0.00 0.06 0.31 -0.04 3.06 3.38 2fy3A1 PHE 398 HD2 -0.06 0.06 0.02 -0.04 7.28 7.26 2fy3A1 PHE 398 HE2 -0.86 0.07 -0.05 -0.04 7.38 6.50 2fy3A1 PHE 398 HZ -0.36 0.08 -0.15 -0.04 7.32 6.85 2fy3A1 ASP 399 H -0.48 0.16 0.22 -0.55 8.40 7.74 2fy3A1 ASP 399 HA -0.29 0.26 1.09 -0.75 4.63 4.93 2fy3A1 ASP 399 HB2 -0.16 0.02 0.13 -0.04 2.71 2.66 2fy3A1 ASP 399 HB3 -0.18 0.00 -0.11 -0.04 2.70 2.37 2fy3A1 ASN 400 H -1.50 0.03 -0.01 -0.55 8.53 6.50 2fy3A1 ASN 400 HA -0.25 0.14 0.66 -0.75 4.76 4.56 2fy3A1 ASN 400 HB2 -0.42 -0.05 0.09 -0.04 2.88 2.45 2fy3A1 ASN 400 HB3 -0.50 0.00 0.02 -0.04 2.79 2.27 2fy3A1 ASN 400 HD21 -0.03 0.01 0.03 -0.04 7.03 7.00 2fy3A1 ASN 400 HD22 -0.09 -0.02 0.05 -0.04 7.74 7.64 2fy3A1 TYR 401 H -0.56 0.14 -0.03 -0.55 8.29 7.28 2fy3A1 TYR 401 HA -0.03 0.14 0.36 -0.75 4.56 4.28 2fy3A1 TYR 401 HB2 0.07 -0.16 0.15 -0.04 3.06 3.08 2fy3A1 TYR 401 HB3 -0.14 0.22 -0.07 -0.04 2.98 2.95 2fy3A1 TYR 401 HD2 0.02 0.06 -0.30 -0.04 7.15 6.89 2fy3A1 TYR 401 HE2 0.08 0.02 -0.17 -0.04 6.85 6.74 2fy3A1 GLY 402 H 0.32 0.09 0.05 -0.55 8.43 8.35 2fy3A1 GLY 402 HA2 0.19 0.14 0.38 -0.51 4.01 4.21 2fy3A1 GLY 402 HA3 0.12 0.12 -0.00 -0.51 4.01 3.73 2fy3A1 LYS 403 H 0.08 0.63 0.16 -0.55 8.42 8.73 2fy3A1 LYS 403 HA 0.03 -0.01 0.36 -0.75 4.32 3.94 2fy3A1 LYS 403 HB2 0.04 -0.04 0.01 -0.04 1.87 1.84 2fy3A1 LYS 403 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 2fy3A1 LYS 403 HG2 0.05 -0.07 -0.01 -0.04 1.46 1.39 2fy3A1 LYS 403 HG3 0.05 0.03 -0.08 -0.04 1.46 1.42 2fy3A1 LYS 403 HD2 0.04 0.21 -0.17 -0.04 1.69 1.73 2fy3A1 LYS 403 HD3 0.04 -0.12 -0.41 -0.04 1.68 1.15 2fy3A1 LYS 403 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.89 2fy3A1 LYS 403 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2fy3A1 THR 404 H 0.06 0.39 0.04 -0.55 8.28 8.23 2fy3A1 THR 404 HA 0.01 0.03 0.37 -0.75 4.39 4.05 2fy3A1 THR 404 HB 0.08 -0.00 0.14 -0.04 4.32 4.49 2fy3A1 THR 404 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 2fy3A1 PHE 405 H 0.19 0.09 -0.09 -0.55 8.34 7.97 2fy3A1 PHE 405 HA -0.09 0.08 0.41 -0.75 4.62 4.26 2fy3A1 PHE 405 HB2 -0.08 -0.01 0.11 -0.04 3.15 3.12 2fy3A1 PHE 405 HB3 -0.16 0.02 0.08 -0.04 3.06 2.96 2fy3A1 PHE 405 HD2 -0.51 -0.03 -0.14 -0.04 7.28 6.55 2fy3A1 PHE 405 HE2 -0.19 0.01 -0.10 -0.04 7.38 7.06 2fy3A1 PHE 405 HZ -0.10 0.13 -0.07 -0.04 7.32 7.23 2fy3A1 ILE 406 H -0.01 0.40 -0.17 -0.55 8.25 7.92 2fy3A1 ILE 406 HA -0.56 0.06 0.31 -0.75 4.18 3.24 2fy3A1 ILE 406 HB -0.14 0.01 0.08 -0.04 1.89 1.80 2fy3A1 ILE 406 HG12 -1.38 0.01 -0.11 -0.04 1.49 -0.03 2fy3A1 ILE 406 HG13 -0.03 0.12 -0.09 -0.04 1.21 1.17 2fy3A1 ILE 406 HG23 -0.28 0.01 -0.36 -0.04 0.93 0.26 2fy3A1 ILE 406 HD13 -0.07 -0.03 -0.17 -0.04 0.88 0.57 2fy3A1 LYS 407 H -0.11 0.80 0.05 -0.55 8.42 8.61 2fy3A1 LYS 407 HA -0.08 0.10 0.50 -0.75 4.32 4.09 2fy3A1 LYS 407 HB2 -0.05 0.10 0.12 -0.04 1.87 2.00 2fy3A1 LYS 407 HB3 -0.04 -0.05 0.05 -0.04 1.79 1.71 2fy3A1 LYS 407 HG2 -0.02 -0.01 0.09 -0.04 1.46 1.47 2fy3A1 LYS 407 HG3 -0.03 0.01 0.10 -0.04 1.46 1.50 2fy3A1 LYS 407 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.53 2fy3A1 LYS 407 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 2fy3A1 LYS 407 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 2fy3A1 LYS 407 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2fy3A1 LYS 408 H -0.22 0.40 -0.41 -0.55 8.42 7.63 2fy3A1 LYS 408 HA -0.12 -0.00 0.46 -0.75 4.32 3.90 2fy3A1 LYS 408 HB2 -0.37 0.23 0.14 -0.04 1.87 1.83 2fy3A1 LYS 408 HB3 -0.19 -0.05 0.12 -0.04 1.79 1.63 2fy3A1 LYS 408 HG2 -0.08 -0.08 0.05 -0.04 1.46 1.32 2fy3A1 LYS 408 HG3 -0.10 0.16 0.09 -0.04 1.46 1.57 2fy3A1 LYS 408 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.53 2fy3A1 LYS 408 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 2fy3A1 LYS 408 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2fy3A1 LYS 408 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.85 2fy3A1 GLN 409 H -0.27 0.51 -0.56 -0.55 8.47 7.61 2fy3A1 GLN 409 HA -0.16 0.17 0.76 -0.75 4.36 4.38 2fy3A1 GLN 409 HB2 -0.10 0.00 0.03 -0.04 2.15 2.03 2fy3A1 GLN 409 HB3 -0.06 -0.05 0.12 -0.04 2.02 1.98 2fy3A1 GLN 409 HG2 -0.73 0.18 0.06 -0.04 2.40 1.86 2fy3A1 GLN 409 HG3 -0.28 -0.10 -0.04 -0.04 2.39 1.92 2fy3A1 GLN 409 HE21 -0.61 -0.03 -0.13 -0.04 6.97 6.16 2fy3A1 GLN 409 HE22 -1.77 0.23 -0.05 -0.04 7.69 6.06 2fy3A1 LYS 410 H -0.09 0.47 -0.32 -0.55 8.42 7.92 2fy3A1 LYS 410 HA -0.04 0.03 0.31 -0.75 4.32 3.87 2fy3A1 LYS 410 HB2 -0.03 0.24 0.08 -0.04 1.87 2.13 2fy3A1 LYS 410 HB3 -0.02 -0.10 0.20 -0.04 1.79 1.83 2fy3A1 LYS 410 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 2fy3A1 LYS 410 HG3 -0.05 0.07 -0.28 -0.04 1.46 1.16 2fy3A1 LYS 410 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.57 2fy3A1 LYS 410 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 2fy3A1 LYS 410 HE2 -0.03 0.05 -0.07 -0.04 2.99 2.90 2fy3A1 LYS 410 HE3 -0.02 0.06 -0.02 -0.04 2.99 2.97 2fy3A1 CYS 411 H -0.04 0.29 -0.05 -0.55 8.50 8.16 2fy3A1 CYS 411 HA 0.04 0.15 0.82 -0.75 4.58 4.83 2fy3A1 CYS 411 HB2 0.11 0.03 -0.19 -0.04 2.97 2.88 2fy3A1 CYS 411 HB3 0.18 -0.09 -0.08 -0.04 2.97 2.93 2fy3A1 SER 412 H 0.06 0.14 0.08 -0.55 8.46 8.19 2fy3A1 SER 412 HA 0.04 0.21 0.60 -0.75 4.49 4.59 2fy3A1 SER 412 HB2 0.05 0.10 0.12 -0.04 3.95 4.18 2fy3A1 SER 412 HB3 0.05 0.10 0.13 -0.04 3.93 4.17 2fy3A1 PRO 413 HA 0.06 0.11 0.34 -0.51 4.44 4.44 2fy3A1 PRO 413 HB2 0.08 0.04 -0.01 -0.04 2.28 2.35 2fy3A1 PRO 413 HB3 0.03 0.05 0.09 -0.04 2.02 2.16 2fy3A1 PRO 413 HG2 0.08 0.01 0.10 -0.04 2.03 2.18 2fy3A1 PRO 413 HG3 0.04 0.11 0.10 -0.04 2.03 2.24 2fy3A1 PRO 413 HD2 0.06 0.05 0.21 -0.04 3.68 3.95 2fy3A1 PRO 413 HD3 0.03 0.27 0.26 -0.04 3.65 4.17 2fy3A1 ASP 414 H 0.12 0.16 -0.16 -0.55 8.40 7.97 2fy3A1 ASP 414 HA 0.24 0.09 0.37 -0.75 4.63 4.58 2fy3A1 ASP 414 HB2 0.15 0.05 0.09 -0.04 2.71 2.96 2fy3A1 ASP 414 HB3 0.12 -0.02 0.03 -0.04 2.70 2.79 2fy3A1 ALA 415 H 0.11 0.10 -0.22 -0.55 8.40 7.84 2fy3A1 ALA 415 HA 0.08 0.06 0.37 -0.75 4.34 4.09 2fy3A1 ALA 415 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 2fy3A1 PHE 416 H 0.23 0.49 -0.32 -0.55 8.34 8.19 2fy3A1 PHE 416 HA -0.01 0.05 0.36 -0.75 4.62 4.26 2fy3A1 PHE 416 HB2 0.03 0.06 -0.06 -0.04 3.15 3.13 2fy3A1 PHE 416 HB3 0.06 0.10 0.05 -0.04 3.06 3.23 2fy3A1 PHE 416 HD2 0.05 0.01 -0.27 -0.04 7.28 7.03 2fy3A1 PHE 416 HE2 0.17 0.03 -0.12 -0.04 7.38 7.43 2fy3A1 PHE 416 HZ 0.23 0.03 -0.21 -0.04 7.32 7.32 2fy3A1 ILE 417 H 0.20 0.58 -0.14 -0.55 8.25 8.34 2fy3A1 ILE 417 HA 0.12 0.04 0.44 -0.75 4.18 4.02 2fy3A1 ILE 417 HB -0.20 0.07 0.11 -0.04 1.89 1.83 2fy3A1 ILE 417 HG12 0.13 -0.03 -0.05 -0.04 1.49 1.50 2fy3A1 ILE 417 HG13 0.18 0.16 0.03 -0.04 1.21 1.54 2fy3A1 ILE 417 HG23 -0.52 -0.02 -0.14 -0.04 0.93 0.21 2fy3A1 ILE 417 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.73 2fy3A1 GLN 418 H 0.02 0.64 -0.10 -0.55 8.47 8.48 2fy3A1 GLN 418 HA 0.02 0.01 0.37 -0.75 4.36 4.00 2fy3A1 GLN 418 HB2 0.05 0.07 0.15 -0.04 2.15 2.38 2fy3A1 GLN 418 HB3 0.04 -0.03 -0.03 -0.04 2.02 1.96 2fy3A1 GLN 418 HG2 0.16 0.07 0.02 -0.04 2.40 2.61 2fy3A1 GLN 418 HG3 0.11 -0.04 -0.06 -0.04 2.39 2.35 2fy3A1 GLN 418 HE21 0.29 0.03 -0.05 -0.04 6.97 7.19 2fy3A1 GLN 418 HE22 0.48 -0.02 -0.07 -0.04 7.69 8.04 2fy3A1 VAL 419 H -0.04 0.48 -0.37 -0.55 8.24 7.77 2fy3A1 VAL 419 HA -0.01 0.02 0.46 -0.75 4.13 3.85 2fy3A1 VAL 419 HB -0.21 0.17 0.11 -0.04 2.12 2.14 2fy3A1 VAL 419 HG13 -0.22 -0.01 -0.15 -0.04 0.97 0.55 2fy3A1 VAL 419 HG23 -0.10 -0.00 -0.11 -0.04 0.95 0.70 2fy3A1 ALA 420 H -0.09 0.40 -0.24 -0.55 8.40 7.93 2fy3A1 ALA 420 HA -0.05 0.03 0.37 -0.75 4.34 3.94 2fy3A1 ALA 420 HB3 -0.09 0.05 0.06 -0.04 1.41 1.38 2fy3A1 LEU 421 H -0.02 0.57 -0.21 -0.55 8.37 8.16 2fy3A1 LEU 421 HA -0.08 -0.00 0.37 -0.75 4.35 3.88 2fy3A1 LEU 421 HB2 0.08 0.17 0.09 -0.04 1.64 1.94 2fy3A1 LEU 421 HB3 0.22 -0.04 -0.03 -0.04 1.64 1.74 2fy3A1 LEU 421 HG 0.00 0.15 -0.00 -0.04 1.64 1.75 2fy3A1 LEU 421 HD13 0.13 -0.02 -0.09 -0.04 0.93 0.91 2fy3A1 LEU 421 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.88 2fy3A1 GLN 422 H 0.06 0.39 -0.34 -0.55 8.47 8.03 2fy3A1 GLN 422 HA 0.16 0.02 0.42 -0.75 4.36 4.20 2fy3A1 GLN 422 HB2 0.08 0.18 0.14 -0.04 2.15 2.51 2fy3A1 GLN 422 HB3 0.09 -0.07 -0.02 -0.04 2.02 1.98 2fy3A1 GLN 422 HG2 0.06 0.26 0.06 -0.04 2.40 2.74 2fy3A1 GLN 422 HG3 0.04 0.04 0.01 -0.04 2.39 2.44 2fy3A1 GLN 422 HE21 0.01 -0.00 -0.11 -0.04 6.97 6.83 2fy3A1 GLN 422 HE22 0.05 0.04 -0.13 -0.04 7.69 7.61 2fy3A1 LEU 423 H 0.06 0.44 -0.23 -0.55 8.37 8.09 2fy3A1 LEU 423 HA 0.04 0.01 0.46 -0.75 4.35 4.10 2fy3A1 LEU 423 HB2 0.08 0.02 0.07 -0.04 1.64 1.76 2fy3A1 LEU 423 HB3 -0.00 0.12 0.16 -0.04 1.64 1.88 2fy3A1 LEU 423 HG -0.08 0.00 -0.18 -0.04 1.64 1.34 2fy3A1 LEU 423 HD13 -0.21 -0.02 0.03 -0.04 0.93 0.68 2fy3A1 LEU 423 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 2fy3A1 ALA 424 H -0.08 0.61 -0.14 -0.55 8.40 8.25 2fy3A1 ALA 424 HA -0.22 0.05 0.29 -0.75 4.34 3.71 2fy3A1 ALA 424 HB3 -0.60 0.02 -0.07 -0.04 1.41 0.71 2fy3A1 PHE 425 H 0.27 0.59 -0.17 -0.55 8.34 8.48 2fy3A1 PHE 425 HA 0.36 -0.00 0.39 -0.75 4.62 4.61 2fy3A1 PHE 425 HB2 0.36 0.05 0.12 -0.04 3.15 3.64 2fy3A1 PHE 425 HB3 0.23 0.07 0.11 -0.04 3.06 3.42 2fy3A1 PHE 425 HD2 0.17 0.15 -0.08 -0.04 7.28 7.48 2fy3A1 PHE 425 HE2 0.19 0.04 -0.12 -0.04 7.38 7.45 2fy3A1 PHE 425 HZ -0.03 0.03 -0.06 -0.04 7.32 7.22 2fy3A1 TYR 426 H 0.33 0.48 -0.26 -0.55 8.29 8.29 2fy3A1 TYR 426 HA 0.17 0.01 0.42 -0.75 4.56 4.41 2fy3A1 TYR 426 HB2 0.10 0.12 0.04 -0.04 3.06 3.28 2fy3A1 TYR 426 HB3 -0.01 0.05 0.06 -0.04 2.98 3.04 2fy3A1 TYR 426 HD2 0.03 0.04 -0.42 -0.04 7.15 6.76 2fy3A1 TYR 426 HE2 0.00 -0.02 -0.17 -0.04 6.85 6.62 2fy3A1 ARG 427 H 0.04 0.72 -0.03 -0.55 8.46 8.64 2fy3A1 ARG 427 HA -0.07 0.03 0.43 -0.75 4.34 3.98 2fy3A1 ARG 427 HB2 -0.08 -0.05 0.08 -0.04 1.90 1.81 2fy3A1 ARG 427 HB3 -0.05 0.00 0.10 -0.04 1.80 1.81 2fy3A1 ARG 427 HG2 -0.13 0.22 0.17 -0.04 1.67 1.89 2fy3A1 ARG 427 HG3 -0.14 -0.05 -0.17 -0.04 1.67 1.26 2fy3A1 ARG 427 HD2 -0.10 -0.00 -0.16 -0.04 3.22 2.91 2fy3A1 ARG 427 HD3 -0.16 0.01 0.05 -0.04 3.22 3.07 2fy3A1 LEU 428 H -0.19 0.27 -0.46 -0.55 8.37 7.44 2fy3A1 LEU 428 HA -0.24 0.08 0.67 -0.75 4.35 4.11 2fy3A1 LEU 428 HB2 -0.30 0.11 0.10 -0.04 1.64 1.51 2fy3A1 LEU 428 HB3 -0.75 0.02 0.08 -0.04 1.64 0.95 2fy3A1 LEU 428 HG -0.23 -0.04 -0.07 -0.04 1.64 1.26 2fy3A1 LEU 428 HD13 -0.19 -0.05 -0.18 -0.04 0.93 0.47 2fy3A1 LEU 428 HD23 -0.41 0.01 -0.07 -0.04 0.89 0.37 2fy3A1 HIS 429 H -0.34 0.66 0.14 -0.55 8.41 8.32 2fy3A1 HIS 429 HA -0.15 0.19 0.89 -0.75 4.63 4.80 2fy3A1 HIS 429 HB2 -0.49 0.13 0.08 -0.04 3.26 2.95 2fy3A1 HIS 429 HB3 -0.17 -0.06 0.08 -0.04 3.20 3.00 2fy3A1 HIS 429 HD2 -1.80 -0.02 0.04 -0.04 6.97 5.15 2fy3A1 HIS 429 HE1 0.01 0.29 -0.13 -0.04 7.75 7.88 2fy3A1 ARG 430 H -0.29 0.51 0.01 -0.55 8.46 8.13 2fy3A1 ARG 430 HA -0.79 0.11 0.34 -0.75 4.34 3.25 2fy3A1 ARG 430 HB2 -0.12 0.25 0.01 -0.04 1.90 2.00 2fy3A1 ARG 430 HB3 -0.19 -0.12 0.18 -0.04 1.80 1.63 2fy3A1 ARG 430 HG2 -0.16 0.05 -0.49 -0.04 1.67 1.03 2fy3A1 ARG 430 HG3 -0.10 -0.07 -0.13 -0.04 1.67 1.32 2fy3A1 ARG 430 HD2 -0.12 -0.11 -0.02 -0.04 3.22 2.93 2fy3A1 ARG 430 HD3 -0.31 0.01 0.01 -0.04 3.22 2.89 2fy3A1 ARG 431 H -0.11 0.28 -0.09 -0.55 8.46 7.99 2fy3A1 ARG 431 HA 0.24 0.03 0.42 -0.75 4.34 4.28 2fy3A1 ARG 431 HB2 0.14 0.04 0.07 -0.04 1.90 2.11 2fy3A1 ARG 431 HB3 0.06 0.13 -0.15 -0.04 1.80 1.80 2fy3A1 ARG 431 HG2 0.17 0.07 -0.29 -0.04 1.67 1.58 2fy3A1 ARG 431 HG3 0.37 -0.05 -0.47 -0.04 1.67 1.48 2fy3A1 ARG 431 HD2 0.11 0.06 -0.10 -0.04 3.22 3.25 2fy3A1 ARG 431 HD3 0.08 -0.02 -0.08 -0.04 3.22 3.15 2fy3A1 LEU 432 H 0.31 0.17 0.12 -0.55 8.37 8.42 2fy3A1 LEU 432 HA 0.25 0.14 0.80 -0.75 4.35 4.79 2fy3A1 LEU 432 HB2 0.19 0.02 0.03 -0.04 1.64 1.85 2fy3A1 LEU 432 HB3 0.11 0.04 -0.03 -0.04 1.64 1.72 2fy3A1 LEU 432 HG 0.16 -0.03 -0.13 -0.04 1.64 1.60 2fy3A1 LEU 432 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.76 2fy3A1 LEU 432 HD23 0.21 0.02 -0.01 -0.04 0.89 1.07 2fy3A1 VAL 433 H -0.18 0.16 0.10 -0.55 8.24 7.78 2fy3A1 VAL 433 HA -0.04 0.27 0.91 -0.75 4.13 4.52 2fy3A1 VAL 433 HB -0.10 0.08 0.09 -0.04 2.12 2.15 2fy3A1 VAL 433 HG13 0.08 0.01 -0.26 -0.04 0.97 0.76 2fy3A1 VAL 433 HG23 -0.70 -0.01 -0.16 -0.04 0.95 0.03 2fy3A1 PRO 434 HA 0.06 -0.02 0.45 -0.51 4.44 4.42 2fy3A1 PRO 434 HB2 -0.03 0.03 -0.04 -0.04 2.28 2.20 2fy3A1 PRO 434 HB3 0.04 0.17 0.07 -0.04 2.02 2.25 2fy3A1 PRO 434 HG2 -0.08 0.32 0.06 -0.04 2.03 2.28 2fy3A1 PRO 434 HG3 -0.04 -0.02 0.03 -0.04 2.03 1.96 2fy3A1 PRO 434 HD2 -0.05 0.10 0.26 -0.04 3.68 3.96 2fy3A1 PRO 434 HD3 -0.04 0.15 0.22 -0.04 3.65 3.93 2fy3A1 THR 435 H 0.09 0.04 0.30 -0.55 8.28 8.15 2fy3A1 THR 435 HA 0.13 0.28 1.07 -0.75 4.39 5.11 2fy3A1 THR 435 HB 0.00 -0.30 0.12 -0.04 4.32 4.10 2fy3A1 THR 435 HG23 0.05 0.03 -0.06 -0.04 1.22 1.20 2fy3A1 TYR 436 H 0.09 0.72 0.46 -0.55 8.29 9.02 2fy3A1 TYR 436 HA -0.42 0.13 0.98 -0.75 4.56 4.50 2fy3A1 TYR 436 HB2 -1.59 0.04 -0.02 -0.04 3.06 1.45 2fy3A1 TYR 436 HB3 -0.30 -0.03 0.24 -0.04 2.98 2.85 2fy3A1 TYR 436 HD2 -0.73 0.02 -0.14 -0.04 7.15 6.26 2fy3A1 TYR 436 HE2 -0.06 -0.03 -0.09 -0.04 6.85 6.62 2fy3A1 GLU 437 H -0.68 0.18 0.22 -0.55 8.60 7.77 2fy3A1 GLU 437 HA 0.00 0.31 0.71 -0.75 4.29 4.56 2fy3A1 GLU 437 HB2 0.01 0.01 -0.03 -0.04 2.09 2.04 2fy3A1 GLU 437 HB3 -0.10 -0.02 0.15 -0.04 1.99 1.97 2fy3A1 GLU 437 HG2 -0.00 0.23 -0.24 -0.04 2.34 2.29 2fy3A1 GLU 437 HG3 0.10 -0.05 -0.03 -0.04 2.34 2.32 2fy3A1 SER 438 H 0.03 0.36 0.25 -0.55 8.46 8.55 2fy3A1 SER 438 HA -0.15 0.09 0.51 -0.75 4.49 4.18 2fy3A1 SER 438 HB2 0.08 -0.06 0.13 -0.04 3.95 4.06 2fy3A1 SER 438 HB3 0.13 -0.01 0.05 -0.04 3.93 4.06 2fy3A1 ALA 439 H -0.05 0.48 0.36 -0.55 8.40 8.64 2fy3A1 ALA 439 HA 0.01 0.11 0.84 -0.75 4.34 4.55 2fy3A1 ALA 439 HB3 0.02 -0.00 -0.09 -0.04 1.41 1.29 2fy3A1 SER 440 H 0.02 0.15 0.13 -0.55 8.46 8.21 2fy3A1 SER 440 HA -0.02 0.19 0.67 -0.75 4.49 4.57 2fy3A1 SER 440 HB2 0.02 -0.02 0.13 -0.04 3.95 4.03 2fy3A1 SER 440 HB3 0.01 0.03 0.17 -0.04 3.93 4.10 2fy3A1 ILE 441 H -0.04 0.53 0.09 -0.55 8.25 8.28 2fy3A1 ILE 441 HA 0.10 0.36 0.94 -0.75 4.18 4.83 2fy3A1 ILE 441 HB 0.25 -0.00 0.17 -0.04 1.89 2.26 2fy3A1 ILE 441 HG12 -0.12 -0.01 -0.40 -0.04 1.49 0.91 2fy3A1 ILE 441 HG13 -0.10 -0.05 -0.37 -0.04 1.21 0.65 2fy3A1 ILE 441 HG23 0.07 0.02 -0.14 -0.04 0.93 0.84 2fy3A1 ILE 441 HD13 -0.23 -0.00 -0.14 -0.04 0.88 0.47 2fy3A1 ARG 442 H -0.02 0.12 -0.18 -0.55 8.46 7.83 2fy3A1 ARG 442 HA -0.02 0.19 0.48 -0.75 4.34 4.24 2fy3A1 ARG 442 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.87 2fy3A1 ARG 442 HB3 -0.00 -0.01 0.17 -0.04 1.80 1.91 2fy3A1 ARG 442 HG2 -0.01 0.20 0.11 -0.04 1.67 1.93 2fy3A1 ARG 442 HG3 -0.02 -0.04 0.06 -0.04 1.67 1.62 2fy3A1 ARG 442 HD2 -0.00 -0.09 0.03 -0.04 3.22 3.12 2fy3A1 ARG 442 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2fy3A1 ARG 443 H -0.17 0.06 -0.66 -0.55 8.46 7.13 2fy3A1 ARG 443 HA -0.22 0.22 0.55 -0.75 4.34 4.12 2fy3A1 ARG 443 HB2 -1.01 0.04 -0.00 -0.04 1.90 0.89 2fy3A1 ARG 443 HB3 -0.62 0.02 0.05 -0.04 1.80 1.20 2fy3A1 ARG 443 HG2 -0.17 0.04 -0.01 -0.04 1.67 1.48 2fy3A1 ARG 443 HG3 -0.16 -0.10 -0.01 -0.04 1.67 1.35 2fy3A1 ARG 443 HD2 -0.16 0.16 0.04 -0.04 3.22 3.23 2fy3A1 ARG 443 HD3 -0.20 -0.03 0.02 -0.04 3.22 2.98 2fy3A1 PHE 444 H -0.11 0.35 -0.17 -0.55 8.34 7.86 2fy3A1 PHE 444 HA -0.01 0.42 0.88 -0.75 4.62 5.16 2fy3A1 PHE 444 HB2 -0.08 -0.06 0.02 -0.04 3.15 3.00 2fy3A1 PHE 444 HB3 -0.03 -0.03 -0.15 -0.04 3.06 2.81 2fy3A1 PHE 444 HD2 -0.02 0.07 -0.27 -0.04 7.28 7.02 2fy3A1 PHE 444 HE2 0.01 0.03 -0.10 -0.04 7.38 7.27 2fy3A1 PHE 444 HZ 0.02 0.04 -0.11 -0.04 7.32 7.23 2fy3A1 GLN 445 H 0.12 0.58 0.14 -0.55 8.47 8.76 2fy3A1 GLN 445 HA 0.03 -0.10 0.37 -0.75 4.36 3.91 2fy3A1 GLN 445 HB2 0.04 0.15 0.14 -0.04 2.15 2.44 2fy3A1 GLN 445 HB3 0.02 -0.08 -0.02 -0.04 2.02 1.89 2fy3A1 GLN 445 HG2 0.02 -0.17 0.03 -0.04 2.40 2.24 2fy3A1 GLN 445 HG3 0.05 0.20 -0.16 -0.04 2.39 2.44 2fy3A1 GLN 445 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 2fy3A1 GLN 445 HE22 0.05 0.48 -0.12 -0.04 7.69 8.05 2fy3A1 GLU 446 H 0.01 0.05 0.20 -0.55 8.60 8.32 2fy3A1 GLU 446 HA 0.01 -0.04 0.32 -0.75 4.29 3.82 2fy3A1 GLU 446 HB2 -0.05 0.08 -0.05 -0.04 2.09 2.03 2fy3A1 GLU 446 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 2fy3A1 GLU 446 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 2fy3A1 GLU 446 HG3 -0.00 -0.04 -0.36 -0.04 2.34 1.90 2fy3A1 GLY 447 H -0.00 0.54 -0.57 -0.55 8.43 7.85 2fy3A1 GLY 447 HA2 -0.12 -0.12 0.25 -0.51 4.01 3.51 2fy3A1 GLY 447 HA3 -0.01 0.29 0.18 -0.51 4.01 3.97 2fy3A1 ARG 448 H -0.34 0.06 0.07 -0.55 8.46 7.70 2fy3A1 ARG 448 HA -0.20 0.15 0.82 -0.75 4.34 4.36 2fy3A1 ARG 448 HB2 -1.12 -0.05 0.21 -0.04 1.90 0.90 2fy3A1 ARG 448 HB3 -1.00 0.01 0.11 -0.04 1.80 0.87 2fy3A1 ARG 448 HG2 -0.20 0.18 -0.07 -0.04 1.67 1.54 2fy3A1 ARG 448 HG3 -0.23 0.03 -0.01 -0.04 1.67 1.42 2fy3A1 ARG 448 HD2 -0.07 -0.03 -0.01 -0.04 3.22 3.07 2fy3A1 ARG 448 HD3 0.04 0.08 -0.07 -0.04 3.22 3.23 2fy3A1 VAL 449 H -0.94 0.25 0.19 -0.55 8.24 7.18 2fy3A1 VAL 449 HA -0.14 0.16 0.95 -0.75 4.13 4.35 2fy3A1 VAL 449 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 2fy3A1 VAL 449 HG13 0.00 -0.02 -0.30 -0.04 0.97 0.61 2fy3A1 VAL 449 HG23 0.15 -0.00 -0.16 -0.04 0.95 0.90 2fy3A1 ASP 450 H -0.04 0.71 0.37 -0.55 8.40 8.90 2fy3A1 ASP 450 HA 0.04 0.12 0.78 -0.75 4.63 4.82 2fy3A1 ASP 450 HB2 -0.01 0.07 -0.06 -0.04 2.71 2.66 2fy3A1 ASP 450 HB3 0.04 0.08 -0.00 -0.04 2.70 2.78 2fy3A1 ASN 451 H 0.09 -0.01 0.19 -0.55 8.53 8.25 2fy3A1 ASN 451 HA -0.38 0.32 1.07 -0.75 4.76 5.02 2fy3A1 ASN 451 HB2 -0.01 0.05 -0.01 -0.04 2.88 2.86 2fy3A1 ASN 451 HB3 0.06 -0.13 0.13 -0.04 2.79 2.81 2fy3A1 ASN 451 HD21 -0.23 0.21 -0.05 -0.04 7.03 6.92 2fy3A1 ASN 451 HD22 0.14 -0.05 -0.05 -0.04 7.74 7.74 2fy3A1 ILE 452 H -0.30 0.71 0.32 -0.55 8.25 8.43 2fy3A1 ILE 452 HA 0.10 0.09 0.78 -0.75 4.18 4.40 2fy3A1 ILE 452 HB -0.09 0.06 0.14 -0.04 1.89 1.96 2fy3A1 ILE 452 HG12 0.18 0.04 -0.09 -0.04 1.49 1.58 2fy3A1 ILE 452 HG13 0.02 -0.01 -0.17 -0.04 1.21 1.01 2fy3A1 ILE 452 HG23 -0.02 -0.03 -0.26 -0.04 0.93 0.58 2fy3A1 ILE 452 HD13 0.06 0.02 -0.02 -0.04 0.88 0.89 2fy3A1 ARG 453 H -1.18 0.17 0.02 -0.55 8.46 6.92 2fy3A1 ARG 453 HA -0.20 0.34 0.71 -0.75 4.34 4.44 2fy3A1 ARG 453 HB2 -0.54 -0.04 0.17 -0.04 1.90 1.45 2fy3A1 ARG 453 HB3 -0.12 0.04 0.07 -0.04 1.80 1.75 2fy3A1 ARG 453 HG2 0.09 0.17 0.03 -0.04 1.67 1.92 2fy3A1 ARG 453 HG3 -0.00 -0.12 -0.11 -0.04 1.67 1.39 2fy3A1 ARG 453 HD2 0.27 -0.09 0.01 -0.04 3.22 3.38 2fy3A1 ARG 453 HD3 0.17 0.07 0.00 -0.04 3.22 3.42 2fy3A1 SER 454 H -0.13 0.35 0.07 -0.55 8.46 8.19 2fy3A1 SER 454 HA -0.11 0.07 0.33 -0.75 4.49 4.03 2fy3A1 SER 454 HB2 -0.01 0.04 -0.02 -0.04 3.95 3.92 2fy3A1 SER 454 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 2fy3A1 ALA 455 H -0.02 0.09 -0.28 -0.55 8.40 7.64 2fy3A1 ALA 455 HA 0.06 0.07 0.54 -0.75 4.34 4.25 2fy3A1 ALA 455 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 2fy3A1 THR 456 H 0.03 0.43 -0.22 -0.55 8.28 7.97 2fy3A1 THR 456 HA 0.10 0.24 0.46 -0.75 4.39 4.44 2fy3A1 THR 456 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 2fy3A1 THR 456 HG23 0.02 0.05 -0.06 -0.04 1.22 1.19 2fy3A1 PRO 457 HA -0.69 0.12 0.47 -0.51 4.44 3.83 2fy3A1 PRO 457 HB2 -0.11 -0.01 0.05 -0.04 2.28 2.17 2fy3A1 PRO 457 HB3 -0.22 0.05 0.10 -0.04 2.02 1.90 2fy3A1 PRO 457 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 2fy3A1 PRO 457 HG3 -0.16 0.18 0.11 -0.04 2.03 2.12 2fy3A1 PRO 457 HD2 -0.01 0.04 0.21 -0.04 3.68 3.88 2fy3A1 PRO 457 HD3 0.07 0.24 0.22 -0.04 3.65 4.13 2fy3A1 GLU 458 H -0.07 0.15 -0.12 -0.55 8.60 8.02 2fy3A1 GLU 458 HA -0.04 0.10 0.40 -0.75 4.29 3.99 2fy3A1 GLU 458 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 2fy3A1 GLU 458 HB3 -0.03 0.05 -0.20 -0.04 1.99 1.77 2fy3A1 GLU 458 HG2 -0.01 0.14 -0.04 -0.04 2.34 2.39 2fy3A1 GLU 458 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.26 2fy3A1 ALA 459 H -0.03 0.08 -0.29 -0.55 8.40 7.61 2fy3A1 ALA 459 HA 0.07 0.06 0.40 -0.75 4.34 4.12 2fy3A1 ALA 459 HB3 0.03 0.06 0.09 -0.04 1.41 1.55 2fy3A1 LEU 460 H -0.10 0.42 -0.30 -0.55 8.37 7.84 2fy3A1 LEU 460 HA -0.18 0.02 0.33 -0.75 4.35 3.77 2fy3A1 LEU 460 HB2 -0.06 0.07 0.04 -0.04 1.64 1.65 2fy3A1 LEU 460 HB3 -0.19 0.12 0.12 -0.04 1.64 1.65 2fy3A1 LEU 460 HG -0.11 -0.03 -0.22 -0.04 1.64 1.24 2fy3A1 LEU 460 HD13 -0.11 -0.01 -0.00 -0.04 0.93 0.77 2fy3A1 LEU 460 HD23 0.05 0.01 -0.01 -0.04 0.89 0.91 2fy3A1 ALA 461 H -0.09 0.46 -0.17 -0.55 8.40 8.06 2fy3A1 ALA 461 HA -0.08 0.01 0.40 -0.75 4.34 3.92 2fy3A1 ALA 461 HB3 -0.03 0.02 0.08 -0.04 1.41 1.45 2fy3A1 PHE 462 H 0.08 0.46 -0.31 -0.55 8.34 8.02 2fy3A1 PHE 462 HA -0.08 0.02 0.41 -0.75 4.62 4.22 2fy3A1 PHE 462 HB2 -0.07 0.07 -0.09 -0.04 3.15 3.02 2fy3A1 PHE 462 HB3 -0.09 0.08 0.16 -0.04 3.06 3.17 2fy3A1 PHE 462 HD2 -0.07 0.00 -0.07 -0.04 7.28 7.10 2fy3A1 PHE 462 HE2 -0.08 0.03 -0.10 -0.04 7.38 7.19 2fy3A1 PHE 462 HZ -0.08 0.01 -0.10 -0.04 7.32 7.10 2fy3A1 VAL 463 H -0.15 0.74 0.01 -0.55 8.24 8.30 2fy3A1 VAL 463 HA -0.55 0.02 0.39 -0.75 4.13 3.24 2fy3A1 VAL 463 HB -0.26 -0.04 0.00 -0.04 2.12 1.78 2fy3A1 VAL 463 HG13 -0.04 0.07 -0.14 -0.04 0.97 0.82 2fy3A1 VAL 463 HG23 -0.80 0.03 -0.05 -0.04 0.95 0.09 2fy3A1 ARG 464 H -0.32 0.57 -0.28 -0.55 8.46 7.88 2fy3A1 ARG 464 HA -0.15 0.02 0.42 -0.75 4.34 3.87 2fy3A1 ARG 464 HB2 -0.15 0.13 0.13 -0.04 1.90 1.96 2fy3A1 ARG 464 HB3 -0.08 -0.06 -0.05 -0.04 1.80 1.57 2fy3A1 ARG 464 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.54 2fy3A1 ARG 464 HG3 -0.37 0.06 -0.00 -0.04 1.67 1.31 2fy3A1 ARG 464 HD2 -0.08 0.00 -0.11 -0.04 3.22 2.98 2fy3A1 ARG 464 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.06 2fy3A1 ALA 465 H -0.16 0.49 -0.18 -0.55 8.40 8.01 2fy3A1 ALA 465 HA -0.07 -0.02 0.37 -0.75 4.34 3.87 2fy3A1 ALA 465 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 2fy3A1 VAL 466 H -0.32 0.34 -0.40 -0.55 8.24 7.31 2fy3A1 VAL 466 HA -0.15 0.05 0.42 -0.75 4.13 3.69 2fy3A1 VAL 466 HB -0.40 0.06 0.12 -0.04 2.12 1.86 2fy3A1 VAL 466 HG13 -0.16 -0.02 -0.15 -0.04 0.97 0.59 2fy3A1 VAL 466 HG23 -0.72 0.06 -0.03 -0.04 0.95 0.22 2fy3A1 THR 467 H -0.15 0.57 -0.03 -0.55 8.28 8.11 2fy3A1 THR 467 HA -0.24 0.09 0.57 -0.75 4.39 4.06 2fy3A1 THR 467 HB -0.05 -0.04 0.04 -0.04 4.32 4.22 2fy3A1 THR 467 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.17 2fy3A1 ASP 468 H -0.11 0.68 -0.15 -0.55 8.40 8.27 2fy3A1 ASP 468 HA -0.10 0.04 0.59 -0.75 4.63 4.40 2fy3A1 ASP 468 HB2 -0.03 0.05 0.12 -0.04 2.71 2.81 2fy3A1 ASP 468 HB3 -0.05 0.07 0.18 -0.04 2.70 2.86 2fy3A1 HIS 469 H -0.37 0.43 0.15 -0.55 8.41 8.08 2fy3A1 HIS 469 HA -0.01 0.11 0.30 -0.75 4.63 4.27 2fy3A1 HIS 469 HB2 -0.01 -0.09 0.13 -0.04 3.26 3.26 2fy3A1 HIS 469 HB3 -0.01 -0.01 0.02 -0.04 3.20 3.16 2fy3A1 HIS 469 HD2 -0.02 -0.05 0.09 -0.04 6.97 6.95 2fy3A1 HIS 469 HE1 -0.03 -0.01 0.03 -0.04 7.75 7.70 2fy3A1 LYS 470 H 0.07 0.08 -0.16 -0.55 8.42 7.85 2fy3A1 LYS 470 HA 0.04 0.05 0.31 -0.75 4.32 3.97 2fy3A1 LYS 470 HB2 0.02 -0.02 0.00 -0.04 1.87 1.83 2fy3A1 LYS 470 HB3 0.02 0.02 -0.03 -0.04 1.79 1.76 2fy3A1 LYS 470 HG2 0.03 0.01 0.03 -0.04 1.46 1.49 2fy3A1 LYS 470 HG3 0.05 -0.03 0.05 -0.04 1.46 1.49 2fy3A1 LYS 470 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2fy3A1 LYS 470 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2fy3A1 LYS 470 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2fy3A1 LYS 470 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2fy3A1 ALA 471 H 0.01 0.28 -0.38 -0.55 8.40 7.76 2fy3A1 ALA 471 HA 0.01 -0.00 0.39 -0.75 4.34 3.98 2fy3A1 ALA 471 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2fy3A1 ALA 472 H 0.02 0.44 -0.22 -0.55 8.40 8.10 2fy3A1 ALA 472 HA 0.03 0.04 0.28 -0.75 4.34 3.93 2fy3A1 ALA 472 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2fy3A1 VAL 473 H 0.00 0.14 -0.17 -0.55 8.24 7.66 2fy3A1 VAL 473 HA 0.00 0.09 0.43 -0.75 4.13 3.90 2fy3A1 VAL 473 HB -0.01 0.12 0.05 -0.04 2.12 2.24 2fy3A1 VAL 473 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 2fy3A1 VAL 473 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.84 2fy3A1 PRO 474 HA 0.02 0.08 0.44 -0.51 4.44 4.47 2fy3A1 PRO 474 HB2 0.01 -0.20 0.08 -0.04 2.28 2.13 2fy3A1 PRO 474 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2fy3A1 PRO 474 HG2 0.01 0.02 0.12 -0.04 2.03 2.13 2fy3A1 PRO 474 HG3 0.01 0.13 0.15 -0.04 2.03 2.28 2fy3A1 PRO 474 HD2 0.01 0.01 0.21 -0.04 3.68 3.87 2fy3A1 PRO 474 HD3 0.01 0.32 0.32 -0.04 3.65 4.26 2fy3A1 ALA 475 H 0.02 0.18 0.20 -0.55 8.40 8.25 2fy3A1 ALA 475 HA 0.04 0.14 0.40 -0.75 4.34 4.17 2fy3A1 ALA 475 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 2fy3A1 SER 476 H 0.02 0.08 -0.12 -0.55 8.46 7.90 2fy3A1 SER 476 HA 0.03 0.16 0.38 -0.75 4.49 4.31 2fy3A1 SER 476 HB2 0.02 0.09 0.05 -0.04 3.95 4.06 2fy3A1 SER 476 HB3 0.02 0.03 0.11 -0.04 3.93 4.05 2fy3A1 GLU 477 H 0.02 0.18 -0.43 -0.55 8.60 7.82 2fy3A1 GLU 477 HA 0.02 0.05 0.50 -0.75 4.29 4.11 2fy3A1 GLU 477 HB2 0.01 -0.05 0.06 -0.04 2.09 2.08 2fy3A1 GLU 477 HB3 0.02 0.21 0.05 -0.04 1.99 2.22 2fy3A1 GLU 477 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 2fy3A1 GLU 477 HG3 0.02 0.02 -0.20 -0.04 2.34 2.14 2fy3A1 LYS 478 H 0.04 0.47 -0.14 -0.55 8.42 8.24 2fy3A1 LYS 478 HA 0.11 0.01 0.38 -0.75 4.32 4.07 2fy3A1 LYS 478 HB2 0.07 0.14 0.15 -0.04 1.87 2.20 2fy3A1 LYS 478 HB3 0.14 -0.05 -0.04 -0.04 1.79 1.80 2fy3A1 LYS 478 HG2 -0.00 -0.06 -0.19 -0.04 1.46 1.17 2fy3A1 LYS 478 HG3 0.02 0.15 -0.22 -0.04 1.46 1.37 2fy3A1 LYS 478 HD2 0.02 -0.10 -0.08 -0.04 1.69 1.50 2fy3A1 LYS 478 HD3 -0.01 -0.06 -0.09 -0.04 1.68 1.49 2fy3A1 LYS 478 HE2 -0.04 0.25 -0.12 -0.04 2.99 3.04 2fy3A1 LYS 478 HE3 0.00 0.32 -0.08 -0.04 2.99 3.19 2fy3A1 LEU 479 H 0.06 0.55 -0.24 -0.55 8.37 8.19 2fy3A1 LEU 479 HA 0.04 0.02 0.40 -0.75 4.35 4.05 2fy3A1 LEU 479 HB2 0.04 0.08 0.07 -0.04 1.64 1.79 2fy3A1 LEU 479 HB3 0.03 0.13 0.14 -0.04 1.64 1.90 2fy3A1 LEU 479 HG 0.00 -0.08 -0.24 -0.04 1.64 1.28 2fy3A1 LEU 479 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2fy3A1 LEU 479 HD23 0.02 0.06 0.00 -0.04 0.89 0.93 2fy3A1 LEU 480 H 0.02 0.37 -0.20 -0.55 8.37 8.02 2fy3A1 LEU 480 HA -0.01 0.05 0.45 -0.75 4.35 4.08 2fy3A1 LEU 480 HB2 0.01 0.11 0.14 -0.04 1.64 1.86 2fy3A1 LEU 480 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.56 2fy3A1 LEU 480 HG 0.01 0.25 0.12 -0.04 1.64 1.97 2fy3A1 LEU 480 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 2fy3A1 LEU 480 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 2fy3A1 LEU 481 H 0.04 0.53 -0.24 -0.55 8.37 8.16 2fy3A1 LEU 481 HA 0.01 -0.02 0.40 -0.75 4.35 3.99 2fy3A1 LEU 481 HB2 0.21 0.17 0.14 -0.04 1.64 2.12 2fy3A1 LEU 481 HB3 0.17 -0.08 -0.06 -0.04 1.64 1.63 2fy3A1 LEU 481 HG 0.04 0.18 0.03 -0.04 1.64 1.85 2fy3A1 LEU 481 HD13 0.04 0.01 -0.12 -0.04 0.93 0.82 2fy3A1 LEU 481 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 2fy3A1 LEU 482 H -0.06 0.56 -0.25 -0.55 8.37 8.08 2fy3A1 LEU 482 HA -1.25 -0.03 0.37 -0.75 4.35 2.68 2fy3A1 LEU 482 HB2 -0.36 0.08 0.09 -0.04 1.64 1.41 2fy3A1 LEU 482 HB3 -0.19 0.19 0.21 -0.04 1.64 1.81 2fy3A1 LEU 482 HG -0.75 -0.09 -0.03 -0.04 1.64 0.72 2fy3A1 LEU 482 HD13 -0.07 0.00 -0.02 -0.04 0.93 0.80 2fy3A1 LEU 482 HD23 -0.20 -0.01 -0.33 -0.04 0.89 0.30 2fy3A1 LYS 483 H -0.12 0.70 -0.05 -0.55 8.42 8.39 2fy3A1 LYS 483 HA -0.10 0.00 0.38 -0.75 4.32 3.85 2fy3A1 LYS 483 HB2 -0.04 0.08 0.14 -0.04 1.87 2.01 2fy3A1 LYS 483 HB3 -0.04 -0.05 0.03 -0.04 1.79 1.69 2fy3A1 LYS 483 HG2 -0.04 0.15 0.07 -0.04 1.46 1.60 2fy3A1 LYS 483 HG3 -0.02 0.01 0.02 -0.04 1.46 1.42 2fy3A1 LYS 483 HD2 -0.02 0.02 0.02 -0.04 1.69 1.68 2fy3A1 LYS 483 HD3 -0.05 -0.14 -0.05 -0.04 1.68 1.40 2fy3A1 LYS 483 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 2fy3A1 LYS 483 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2fy3A1 ASP 484 H -0.08 0.54 -0.35 -0.55 8.40 7.97 2fy3A1 ASP 484 HA -0.03 0.02 0.49 -0.75 4.63 4.35 2fy3A1 ASP 484 HB2 -0.03 0.14 0.12 -0.04 2.71 2.89 2fy3A1 ASP 484 HB3 -0.04 0.09 0.10 -0.04 2.70 2.81 2fy3A1 ALA 485 H -0.15 0.61 -0.23 -0.55 8.40 8.09 2fy3A1 ALA 485 HA -0.05 -0.12 0.39 -0.75 4.34 3.80 2fy3A1 ALA 485 HB3 -0.17 0.07 -0.00 -0.04 1.41 1.27 2fy3A1 ILE 486 H -0.15 0.61 -0.10 -0.55 8.25 8.06 2fy3A1 ILE 486 HA -0.05 0.01 0.39 -0.75 4.18 3.78 2fy3A1 ILE 486 HB -0.07 0.17 0.11 -0.04 1.89 2.06 2fy3A1 ILE 486 HG12 -0.12 -0.04 -0.15 -0.04 1.49 1.14 2fy3A1 ILE 486 HG13 -0.25 0.16 -0.01 -0.04 1.21 1.08 2fy3A1 ILE 486 HG23 0.04 -0.03 -0.13 -0.04 0.93 0.76 2fy3A1 ILE 486 HD13 -0.10 -0.00 -0.10 -0.04 0.88 0.64 2fy3A1 ARG 487 H -0.04 0.53 -0.26 -0.55 8.46 8.14 2fy3A1 ARG 487 HA 0.01 0.02 0.47 -0.75 4.34 4.09 2fy3A1 ARG 487 HB2 -0.01 0.15 0.15 -0.04 1.90 2.15 2fy3A1 ARG 487 HB3 -0.01 0.00 0.16 -0.04 1.80 1.91 2fy3A1 ARG 487 HG2 0.01 -0.09 -0.07 -0.04 1.67 1.48 2fy3A1 ARG 487 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 2fy3A1 ARG 487 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2fy3A1 ARG 487 HD3 -0.00 0.04 0.00 -0.04 3.22 3.22 2fy3A1 ALA 488 H -0.00 0.56 -0.16 -0.55 8.40 8.25 2fy3A1 ALA 488 HA 0.04 0.02 0.47 -0.75 4.34 4.12 2fy3A1 ALA 488 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 2fy3A1 GLN 489 H 0.02 0.53 -0.25 -0.55 8.47 8.23 2fy3A1 GLN 489 HA 0.06 0.02 0.44 -0.75 4.36 4.13 2fy3A1 GLN 489 HB2 0.01 0.09 0.12 -0.04 2.15 2.33 2fy3A1 GLN 489 HB3 0.02 0.10 0.20 -0.04 2.02 2.30 2fy3A1 GLN 489 HG2 0.04 0.05 0.08 -0.04 2.40 2.52 2fy3A1 GLN 489 HG3 0.06 -0.08 -0.18 -0.04 2.39 2.15 2fy3A1 GLN 489 HE21 0.00 0.00 -0.11 -0.04 6.97 6.82 2fy3A1 GLN 489 HE22 0.06 -0.03 -0.10 -0.04 7.69 7.58 2fy3A1 THR 490 H 0.04 0.62 -0.10 -0.55 8.28 8.29 2fy3A1 THR 490 HA 0.07 -0.04 0.44 -0.75 4.39 4.10 2fy3A1 THR 490 HB 0.04 0.17 0.19 -0.04 4.32 4.67 2fy3A1 THR 490 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 2fy3A1 ALA 491 H 0.06 0.56 -0.21 -0.55 8.40 8.26 2fy3A1 ALA 491 HA 0.04 0.03 0.45 -0.75 4.34 4.11 2fy3A1 ALA 491 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 2fy3A1 TYR 492 H 0.18 0.60 -0.12 -0.55 8.29 8.40 2fy3A1 TYR 492 HA 0.04 0.02 0.38 -0.75 4.56 4.25 2fy3A1 TYR 492 HB2 0.04 0.16 0.15 -0.04 3.06 3.36 2fy3A1 TYR 492 HB3 0.03 0.05 0.01 -0.04 2.98 3.03 2fy3A1 TYR 492 HD2 0.04 0.03 -0.04 -0.04 7.15 7.14 2fy3A1 TYR 492 HE2 0.07 0.17 0.15 -0.04 6.85 7.19 2fy3A1 THR 493 H 0.16 0.51 -0.26 -0.55 8.28 8.14 2fy3A1 THR 493 HA 0.14 -0.03 0.40 -0.75 4.39 4.14 2fy3A1 THR 493 HB 0.08 0.15 0.19 -0.04 4.32 4.70 2fy3A1 THR 493 HG23 0.07 -0.02 -0.07 -0.04 1.22 1.16 2fy3A1 VAL 494 H 0.06 0.62 -0.09 -0.55 8.24 8.28 2fy3A1 VAL 494 HA 0.05 0.01 0.38 -0.75 4.13 3.81 2fy3A1 VAL 494 HB 0.03 0.11 0.15 -0.04 2.12 2.37 2fy3A1 VAL 494 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 2fy3A1 VAL 494 HG23 0.04 0.04 0.06 -0.04 0.95 1.05 2fy3A1 MET 495 H 0.01 0.50 -0.29 -0.55 8.47 8.14 2fy3A1 MET 495 HA -0.01 0.03 0.34 -0.75 4.52 4.14 2fy3A1 MET 495 HB2 -0.10 0.05 0.06 -0.04 2.15 2.13 2fy3A1 MET 495 HB3 -0.23 0.11 0.15 -0.04 2.03 2.02 2fy3A1 MET 495 HG2 -0.15 -0.13 -0.65 -0.04 2.63 1.66 2fy3A1 MET 495 HG3 -0.07 -0.01 -0.14 -0.04 2.56 2.30 2fy3A1 MET 495 HE3 -0.87 -0.02 0.00 -0.04 2.10 1.16 2fy3A1 ALA 496 H 0.04 0.72 -0.08 -0.55 8.40 8.53 2fy3A1 ALA 496 HA 0.06 -0.17 0.40 -0.75 4.34 3.87 2fy3A1 ALA 496 HB3 0.14 0.01 -0.00 -0.04 1.41 1.51 2fy3A1 ILE 497 H 0.07 0.61 -0.03 -0.55 8.25 8.35 2fy3A1 ILE 497 HA 0.08 0.08 0.29 -0.75 4.18 3.88 2fy3A1 ILE 497 HB 0.04 0.01 0.16 -0.04 1.89 2.06 2fy3A1 ILE 497 HG12 0.06 0.19 0.15 -0.04 1.49 1.85 2fy3A1 ILE 497 HG13 0.06 0.07 -0.12 -0.04 1.21 1.17 2fy3A1 ILE 497 HG23 0.05 -0.01 0.07 -0.04 0.93 1.00 2fy3A1 ILE 497 HD13 0.04 -0.04 -0.01 -0.04 0.88 0.83 2fy3A1 THR 498 H 0.09 0.35 -0.51 -0.55 8.28 7.66 2fy3A1 THR 498 HA 0.26 0.15 0.80 -0.75 4.39 4.85 2fy3A1 THR 498 HB 0.14 -0.04 0.18 -0.04 4.32 4.56 2fy3A1 THR 498 HG23 0.07 -0.00 0.00 -0.04 1.22 1.25 2fy3A1 GLY 499 H 0.14 0.39 -0.42 -0.55 8.43 8.00 2fy3A1 GLY 499 HA2 0.01 -0.06 0.32 -0.51 4.01 3.77 2fy3A1 GLY 499 HA3 -0.18 0.06 0.37 -0.51 4.01 3.75 2fy3A1 MET 500 H 0.04 0.58 -0.12 -0.55 8.47 8.41 2fy3A1 MET 500 HA 0.02 0.20 0.89 -0.75 4.52 4.88 2fy3A1 MET 500 HB2 0.00 0.04 0.06 -0.04 2.15 2.21 2fy3A1 MET 500 HB3 0.00 -0.10 0.15 -0.04 2.03 2.04 2fy3A1 MET 500 HG2 0.03 0.21 -0.20 -0.04 2.63 2.64 2fy3A1 MET 500 HG3 0.02 -0.07 -0.02 -0.04 2.56 2.46 2fy3A1 MET 500 HE3 -0.02 0.03 -0.24 -0.04 2.10 1.83 2fy3A1 ALA 501 H 0.05 0.06 -0.20 -0.55 8.40 7.76 2fy3A1 ALA 501 HA -0.07 0.13 0.42 -0.75 4.34 4.06 2fy3A1 ALA 501 HB3 0.11 -0.05 0.12 -0.04 1.41 1.56 2fy3A1 ILE 502 H 0.21 0.07 0.18 -0.55 8.25 8.15 2fy3A1 ILE 502 HA 0.24 0.35 1.15 -0.75 4.18 5.16 2fy3A1 ILE 502 HB 0.18 -0.00 0.02 -0.04 1.89 2.05 2fy3A1 ILE 502 HG12 0.30 -0.02 0.07 -0.04 1.49 1.80 2fy3A1 ILE 502 HG13 0.26 -0.01 -0.06 -0.04 1.21 1.36 2fy3A1 ILE 502 HG23 0.16 0.02 -0.12 -0.04 0.93 0.95 2fy3A1 ILE 502 HD13 0.32 0.02 -0.08 -0.04 0.88 1.10 2fy3A1 ASP 503 H 0.23 0.09 0.16 -0.55 8.40 8.34 2fy3A1 ASP 503 HA 0.24 0.13 0.31 -0.75 4.63 4.56 2fy3A1 ASP 503 HB2 0.22 -0.18 0.22 -0.04 2.71 2.93 2fy3A1 ASP 503 HB3 0.27 0.12 0.01 -0.04 2.70 3.06 2fy3A1 ASN 504 H 0.23 0.07 -0.04 -0.55 8.53 8.24 2fy3A1 ASN 504 HA 0.30 0.09 0.38 -0.75 4.76 4.78 2fy3A1 ASN 504 HB2 0.22 0.02 0.02 -0.04 2.88 3.09 2fy3A1 ASN 504 HB3 0.09 0.04 -0.04 -0.04 2.79 2.83 2fy3A1 ASN 504 HD21 -0.17 0.35 0.06 -0.04 7.03 7.22 2fy3A1 ASN 504 HD22 -0.09 0.03 -0.02 -0.04 7.74 7.61 2fy3A1 HIS 505 H 0.42 0.07 -0.46 -0.55 8.41 7.90 2fy3A1 HIS 505 HA 0.25 0.07 0.37 -0.75 4.63 4.56 2fy3A1 HIS 505 HB2 0.18 0.09 0.05 -0.04 3.26 3.54 2fy3A1 HIS 505 HB3 0.14 0.07 0.11 -0.04 3.20 3.48 2fy3A1 HIS 505 HD2 -0.11 -0.10 0.05 -0.04 6.97 6.77 2fy3A1 HIS 505 HE1 -0.02 -0.01 -0.44 -0.04 7.75 7.23 2fy3A1 LEU 506 H 0.23 0.68 -0.03 -0.55 8.37 8.70 2fy3A1 LEU 506 HA 0.06 -0.01 0.40 -0.75 4.35 4.05 2fy3A1 LEU 506 HB2 0.21 0.11 0.07 -0.04 1.64 1.99 2fy3A1 LEU 506 HB3 0.21 -0.02 -0.05 -0.04 1.64 1.74 2fy3A1 LEU 506 HG 0.03 0.05 -0.00 -0.04 1.64 1.68 2fy3A1 LEU 506 HD13 -0.10 -0.01 -0.10 -0.04 0.93 0.68 2fy3A1 LEU 506 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.63 2fy3A1 LEU 507 H 0.22 0.54 -0.22 -0.55 8.37 8.36 2fy3A1 LEU 507 HA -0.01 0.04 0.40 -0.75 4.35 4.03 2fy3A1 LEU 507 HB2 0.18 0.03 0.05 -0.04 1.64 1.87 2fy3A1 LEU 507 HB3 0.27 0.10 0.18 -0.04 1.64 2.15 2fy3A1 LEU 507 HG 0.14 -0.05 -0.28 -0.04 1.64 1.41 2fy3A1 LEU 507 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 2fy3A1 LEU 507 HD23 0.24 0.01 -0.21 -0.04 0.89 0.89 2fy3A1 ALA 508 H 0.34 0.61 -0.06 -0.55 8.40 8.74 2fy3A1 ALA 508 HA 0.04 -0.01 0.40 -0.75 4.34 4.01 2fy3A1 ALA 508 HB3 0.56 0.03 0.08 -0.04 1.41 2.04 2fy3A1 LEU 509 H 0.09 0.54 -0.18 -0.55 8.37 8.28 2fy3A1 LEU 509 HA 0.06 0.01 0.37 -0.75 4.35 4.04 2fy3A1 LEU 509 HB2 0.17 0.11 0.09 -0.04 1.64 1.97 2fy3A1 LEU 509 HB3 0.34 -0.09 -0.01 -0.04 1.64 1.84 2fy3A1 LEU 509 HG 0.08 0.26 0.04 -0.04 1.64 1.99 2fy3A1 LEU 509 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.70 2fy3A1 LEU 509 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 2fy3A1 ARG 510 H -0.37 0.51 -0.36 -0.55 8.46 7.69 2fy3A1 ARG 510 HA -1.25 -0.04 0.43 -0.75 4.34 2.72 2fy3A1 ARG 510 HB2 -1.29 0.10 0.14 -0.04 1.90 0.80 2fy3A1 ARG 510 HB3 -0.49 0.18 0.24 -0.04 1.80 1.69 2fy3A1 ARG 510 HG2 -0.46 -0.03 -0.17 -0.04 1.67 0.97 2fy3A1 ARG 510 HG3 -1.13 -0.09 0.01 -0.04 1.67 0.42 2fy3A1 ARG 510 HD2 -0.09 0.01 -0.04 -0.04 3.22 3.05 2fy3A1 ARG 510 HD3 -0.17 0.00 -0.04 -0.04 3.22 2.97 2fy3A1 GLU 511 H -0.41 0.64 0.06 -0.55 8.60 8.34 2fy3A1 GLU 511 HA -0.26 0.04 0.49 -0.75 4.29 3.81 2fy3A1 GLU 511 HB2 -1.31 0.04 0.10 -0.04 2.09 0.88 2fy3A1 GLU 511 HB3 -0.57 -0.02 0.01 -0.04 1.99 1.37 2fy3A1 GLU 511 HG2 -0.38 0.16 0.05 -0.04 2.34 2.13 2fy3A1 GLU 511 HG3 -0.39 -0.04 0.00 -0.04 2.34 1.87 2fy3A1 LEU 512 H -0.19 0.68 -0.10 -0.55 8.37 8.20 2fy3A1 LEU 512 HA 0.03 0.02 0.43 -0.75 4.35 4.08 2fy3A1 LEU 512 HB2 0.01 0.10 0.13 -0.04 1.64 1.84 2fy3A1 LEU 512 HB3 0.04 -0.06 0.00 -0.04 1.64 1.58 2fy3A1 LEU 512 HG 0.19 0.03 0.04 -0.04 1.64 1.87 2fy3A1 LEU 512 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.82 2fy3A1 LEU 512 HD23 0.14 -0.01 -0.02 -0.04 0.89 0.96 2fy3A1 ALA 513 H -0.08 0.37 -0.44 -0.55 8.40 7.71 2fy3A1 ALA 513 HA 0.03 -0.01 0.45 -0.75 4.34 4.06 2fy3A1 ALA 513 HB3 0.06 0.06 0.15 -0.04 1.41 1.64 2fy3A1 ARG 514 H -0.11 0.42 -0.08 -0.55 8.46 8.14 2fy3A1 ARG 514 HA -0.03 0.16 0.24 -0.75 4.34 3.95 2fy3A1 ARG 514 HB2 -0.11 0.00 0.10 -0.04 1.90 1.85 2fy3A1 ARG 514 HB3 -0.10 0.12 0.15 -0.04 1.80 1.94 2fy3A1 ARG 514 HG2 -0.03 -0.01 -0.20 -0.04 1.67 1.38 2fy3A1 ARG 514 HG3 -0.04 -0.01 -0.00 -0.04 1.67 1.58 2fy3A1 ARG 514 HD2 -0.09 -0.02 -0.02 -0.04 3.22 3.05 2fy3A1 ARG 514 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.06 2fy3A1 ALA 515 H -0.03 0.45 -0.42 -0.55 8.40 7.85 2fy3A1 ALA 515 HA 0.01 -0.03 0.30 -0.75 4.34 3.87 2fy3A1 ALA 515 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 2fy3A1 MET 516 H 0.01 0.35 -0.40 -0.55 8.47 7.88 2fy3A1 MET 516 HA 0.01 -0.00 0.50 -0.75 4.52 4.27 2fy3A1 MET 516 HB2 0.02 0.19 0.19 -0.04 2.15 2.51 2fy3A1 MET 516 HB3 0.01 -0.12 0.02 -0.04 2.03 1.90 2fy3A1 MET 516 HG2 0.01 -0.07 0.02 -0.04 2.63 2.55 2fy3A1 MET 516 HG3 0.02 0.22 0.08 -0.04 2.56 2.84 2fy3A1 MET 516 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.04 2fy3A1 CYS 517 H 0.01 0.58 -0.11 -0.55 8.50 8.43 2fy3A1 CYS 517 HA 0.01 0.01 0.55 -0.75 4.58 4.39 2fy3A1 CYS 517 HB2 0.01 0.10 -0.14 -0.04 2.97 2.90 2fy3A1 CYS 517 HB3 0.02 0.04 -0.05 -0.04 2.97 2.94 2fy3A1 ALA 518 H 0.00 0.11 0.08 -0.55 8.40 8.05 2fy3A1 ALA 518 HA -0.01 0.13 0.37 -0.75 4.34 4.08 2fy3A1 ALA 518 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 2fy3A1 ALA 519 H 0.00 -0.00 -0.52 -0.55 8.40 7.34 2fy3A1 ALA 519 HA 0.00 0.05 0.60 -0.75 4.34 4.25 2fy3A1 ALA 519 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 2fy3A1 LEU 520 H 0.01 0.17 0.13 -0.55 8.37 8.12 2fy3A1 LEU 520 HA 0.04 0.13 0.25 -0.75 4.35 4.02 2fy3A1 LEU 520 HB2 0.03 -0.07 0.01 -0.04 1.64 1.57 2fy3A1 LEU 520 HB3 0.09 -0.03 -0.01 -0.04 1.64 1.65 2fy3A1 LEU 520 HG -0.02 0.09 0.06 -0.04 1.64 1.73 2fy3A1 LEU 520 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2fy3A1 LEU 520 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.74 2fy3A1 PRO 521 HA 0.04 0.12 0.46 -0.51 4.44 4.54 2fy3A1 PRO 521 HB2 -0.09 -0.14 0.04 -0.04 2.28 2.05 2fy3A1 PRO 521 HB3 0.12 0.01 0.14 -0.04 2.02 2.26 2fy3A1 PRO 521 HG2 0.34 0.06 0.07 -0.04 2.03 2.46 2fy3A1 PRO 521 HG3 0.15 0.13 0.08 -0.04 2.03 2.35 2fy3A1 PRO 521 HD2 0.38 0.05 0.17 -0.04 3.68 4.24 2fy3A1 PRO 521 HD3 0.11 0.26 0.15 -0.04 3.65 4.12 2fy3A1 GLU 522 H -0.03 0.20 0.17 -0.55 8.60 8.40 2fy3A1 GLU 522 HA -0.05 0.12 0.37 -0.75 4.29 3.98 2fy3A1 GLU 522 HB2 -0.03 0.07 0.15 -0.04 2.09 2.24 2fy3A1 GLU 522 HB3 -0.06 0.01 0.07 -0.04 1.99 1.96 2fy3A1 GLU 522 HG2 -0.06 -0.05 -0.05 -0.04 2.34 2.15 2fy3A1 GLU 522 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 2fy3A1 MET 523 H -0.31 0.06 -0.35 -0.55 8.47 7.33 2fy3A1 MET 523 HA -0.43 0.03 0.27 -0.75 4.52 3.63 2fy3A1 MET 523 HB2 -0.95 -0.00 0.04 -0.04 2.15 1.20 2fy3A1 MET 523 HB3 -1.44 -0.00 -0.02 -0.04 2.03 0.53 2fy3A1 MET 523 HG2 -2.80 0.01 -0.08 -0.04 2.63 -0.27 2fy3A1 MET 523 HG3 -2.11 0.07 -0.31 -0.04 2.56 0.17 2fy3A1 MET 523 HE3 -0.52 0.01 -0.05 -0.04 2.10 1.51 2fy3A1 PHE 524 H -0.36 0.40 -0.42 -0.55 8.34 7.41 2fy3A1 PHE 524 HA -0.64 0.17 0.82 -0.75 4.62 4.22 2fy3A1 PHE 524 HB2 -0.24 0.07 -0.03 -0.04 3.15 2.91 2fy3A1 PHE 524 HB3 -0.36 0.03 0.04 -0.04 3.06 2.73 2fy3A1 PHE 524 HD2 -1.04 0.04 -0.04 -0.04 7.28 6.19 2fy3A1 PHE 524 HE2 -0.34 0.01 -0.10 -0.04 7.38 6.91 2fy3A1 PHE 524 HZ -0.23 -0.04 -0.15 -0.04 7.32 6.85 2fy3A1 MET 525 H -0.05 0.22 -0.15 -0.55 8.47 7.94 2fy3A1 MET 525 HA 0.06 0.15 0.61 -0.75 4.52 4.59 2fy3A1 MET 525 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.07 2fy3A1 MET 525 HB3 0.01 -0.04 0.03 -0.04 2.03 1.99 2fy3A1 MET 525 HG2 0.03 0.06 -0.25 -0.04 2.63 2.43 2fy3A1 MET 525 HG3 0.01 0.04 -0.15 -0.04 2.56 2.42 2fy3A1 MET 525 HE3 0.05 -0.00 -0.16 -0.04 2.10 1.95 2fy3A1 ASP 526 H -0.03 0.30 -0.24 -0.55 8.40 7.88 2fy3A1 ASP 526 HA 0.01 -0.02 0.39 -0.75 4.63 4.25 2fy3A1 ASP 526 HB2 -0.05 0.20 0.09 -0.04 2.71 2.90 2fy3A1 ASP 526 HB3 0.04 0.08 0.04 -0.04 2.70 2.82 2fy3A1 GLU 527 H 0.02 0.15 0.19 -0.55 8.60 8.41 2fy3A1 GLU 527 HA 0.03 0.15 0.36 -0.75 4.29 4.07 2fy3A1 GLU 527 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 2fy3A1 GLU 527 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 2fy3A1 GLU 527 HG2 0.00 0.01 0.02 -0.04 2.34 2.32 2fy3A1 GLU 527 HG3 0.00 -0.00 -0.07 -0.04 2.34 2.23 2fy3A1 THR 528 H 0.05 0.02 -0.37 -0.55 8.28 7.44 2fy3A1 THR 528 HA 0.03 0.11 0.35 -0.75 4.39 4.14 2fy3A1 THR 528 HB 0.09 -0.01 -0.04 -0.04 4.32 4.31 2fy3A1 THR 528 HG23 0.00 0.03 -0.15 -0.04 1.22 1.06 2fy3A1 TYR 529 H 0.22 0.22 -0.31 -0.55 8.29 7.87 2fy3A1 TYR 529 HA 0.21 0.04 0.40 -0.75 4.56 4.45 2fy3A1 TYR 529 HB2 0.04 0.02 0.10 -0.04 3.06 3.18 2fy3A1 TYR 529 HB3 0.03 0.18 0.02 -0.04 2.98 3.17 2fy3A1 TYR 529 HD2 -0.07 0.10 -0.05 -0.04 7.15 7.08 2fy3A1 TYR 529 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.70 2fy3A1 LEU 530 H 0.09 0.38 -0.17 -0.55 8.37 8.13 2fy3A1 LEU 530 HA -0.17 0.06 0.30 -0.75 4.35 3.78 2fy3A1 LEU 530 HB2 -0.01 0.00 0.07 -0.04 1.64 1.65 2fy3A1 LEU 530 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.53 2fy3A1 LEU 530 HG 0.10 0.14 -0.21 -0.04 1.64 1.63 2fy3A1 LEU 530 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 2fy3A1 LEU 530 HD23 0.09 0.00 -0.04 -0.04 0.89 0.91 2fy3A1 MET 531 H -0.04 0.59 -0.20 -0.55 8.47 8.28 2fy3A1 MET 531 HA -0.10 0.02 0.42 -0.75 4.52 4.10 2fy3A1 MET 531 HB2 -0.03 0.04 0.11 -0.04 2.15 2.24 2fy3A1 MET 531 HB3 -0.05 0.01 0.04 -0.04 2.03 1.99 2fy3A1 MET 531 HG2 -0.04 -0.03 0.05 -0.04 2.63 2.57 2fy3A1 MET 531 HG3 -0.03 0.05 0.08 -0.04 2.56 2.63 2fy3A1 MET 531 HE3 -0.01 0.01 0.05 -0.04 2.10 2.10 2fy3A1 SER 532 H -0.08 0.39 -0.38 -0.55 8.46 7.85 2fy3A1 SER 532 HA -0.06 0.01 0.34 -0.75 4.49 4.03 2fy3A1 SER 532 HB2 0.12 -0.12 0.06 -0.04 3.95 3.97 2fy3A1 SER 532 HB3 0.11 0.14 0.13 -0.04 3.93 4.27 2fy3A1 ASN 533 H -0.33 0.39 -0.62 -0.55 8.53 7.43 2fy3A1 ASN 533 HA -0.90 0.10 0.72 -0.75 4.76 3.92 2fy3A1 ASN 533 HB2 -0.37 0.13 0.03 -0.04 2.88 2.62 2fy3A1 ASN 533 HB3 -0.32 -0.05 0.12 -0.04 2.79 2.51 2fy3A1 ASN 533 HD21 -0.86 -0.10 -0.11 -0.04 7.03 5.92 2fy3A1 ASN 533 HD22 -0.72 0.03 -0.10 -0.04 7.74 6.91 2fy3A1 ARG 534 H -0.41 0.50 -0.35 -0.55 8.46 7.65 2fy3A1 ARG 534 HA -0.31 0.12 0.77 -0.75 4.34 4.17 2fy3A1 ARG 534 HB2 -0.17 0.11 0.23 -0.04 1.90 2.03 2fy3A1 ARG 534 HB3 -0.13 -0.09 0.05 -0.04 1.80 1.59 2fy3A1 ARG 534 HG2 -0.13 -0.03 -0.02 -0.04 1.67 1.45 2fy3A1 ARG 534 HG3 -0.20 0.11 -0.17 -0.04 1.67 1.37 2fy3A1 ARG 534 HD2 -0.10 -0.02 -0.03 -0.04 3.22 3.03 2fy3A1 ARG 534 HD3 -0.08 -0.07 -0.02 -0.04 3.22 3.01 2fy3A1 PHE 535 H -0.35 0.25 -0.21 -0.55 8.34 7.48 2fy3A1 PHE 535 HA -0.01 0.34 0.46 -0.75 4.62 4.65 2fy3A1 PHE 535 HB2 -0.04 -0.01 0.05 -0.04 3.15 3.11 2fy3A1 PHE 535 HB3 0.06 -0.00 -0.10 -0.04 3.06 2.98 2fy3A1 PHE 535 HD2 -0.05 0.03 -0.35 -0.04 7.28 6.87 2fy3A1 PHE 535 HE2 0.04 0.02 -0.07 -0.04 7.38 7.32 2fy3A1 PHE 535 HZ 0.13 -0.09 -0.05 -0.04 7.32 7.27 2fy3A1 VAL 536 H 0.01 0.47 0.28 -0.55 8.24 8.46 2fy3A1 VAL 536 HA 0.03 -0.05 0.29 -0.75 4.13 3.65 2fy3A1 VAL 536 HB -0.10 -0.01 0.04 -0.04 2.12 2.02 2fy3A1 VAL 536 HG13 0.18 0.02 0.03 -0.04 0.97 1.15 2fy3A1 VAL 536 HG23 -0.01 0.06 0.04 -0.04 0.95 0.99 2fy3A1 LEU 537 H 0.06 0.29 -0.34 -0.55 8.37 7.83 2fy3A1 LEU 537 HA 0.12 0.11 0.90 -0.75 4.35 4.72 2fy3A1 LEU 537 HB2 -0.27 -0.00 -0.08 -0.04 1.64 1.25 2fy3A1 LEU 537 HB3 0.00 -0.09 0.13 -0.04 1.64 1.64 2fy3A1 LEU 537 HG 0.11 0.02 -0.03 -0.04 1.64 1.70 2fy3A1 LEU 537 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.87 2fy3A1 LEU 537 HD23 0.14 0.00 -0.11 -0.04 0.89 0.88 2fy3A1 SER 538 H 0.15 0.53 0.18 -0.55 8.46 8.79 2fy3A1 SER 538 HA 0.16 0.02 1.05 -0.75 4.49 4.97 2fy3A1 SER 538 HB2 0.09 0.05 0.07 -0.04 3.95 4.11 2fy3A1 SER 538 HB3 0.11 0.07 0.22 -0.04 3.93 4.30 2fy3A1 THR 539 H 0.25 0.61 0.33 -0.55 8.28 8.91 2fy3A1 THR 539 HA 0.38 0.27 1.10 -0.75 4.39 5.39 2fy3A1 THR 539 HB 0.42 0.04 0.23 -0.04 4.32 4.97 2fy3A1 THR 539 HG23 0.24 -0.02 -0.27 -0.04 1.22 1.12 2fy3A1 SER 540 H 0.26 0.51 0.41 -0.55 8.46 9.09 2fy3A1 SER 540 HA 0.08 -0.01 0.54 -0.75 4.49 4.35 2fy3A1 SER 540 HB2 0.12 -0.02 0.12 -0.04 3.95 4.13 2fy3A1 SER 540 HB3 0.20 0.15 -0.07 -0.04 3.93 4.17 2fy3A1 GLN 541 H -0.12 0.19 0.23 -0.55 8.47 8.23 2fy3A1 GLN 541 HA -0.98 0.22 1.06 -0.75 4.36 3.91 2fy3A1 GLN 541 HB2 -0.33 -0.06 0.10 -0.04 2.15 1.82 2fy3A1 GLN 541 HB3 -0.10 -0.02 0.20 -0.04 2.02 2.06 2fy3A1 GLN 541 HG2 -0.13 0.10 -0.08 -0.04 2.40 2.25 2fy3A1 GLN 541 HG3 -0.13 -0.02 0.01 -0.04 2.39 2.21 2fy3A1 GLN 541 HE21 0.12 -0.07 0.03 -0.04 6.97 7.01 2fy3A1 GLN 541 HE22 0.22 -0.02 0.04 -0.04 7.69 7.88 2fy3A1 VAL 542 H -0.17 0.67 0.17 -0.55 8.24 8.36 2fy3A1 VAL 542 HA 0.00 0.15 0.84 -0.75 4.13 4.37 2fy3A1 VAL 542 HB 0.03 -0.01 0.10 -0.04 2.12 2.21 2fy3A1 VAL 542 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.85 2fy3A1 VAL 542 HG23 0.09 -0.02 -0.26 -0.04 0.95 0.72 2fy3A1 PRO 543 HA 0.02 0.03 0.66 -0.51 4.44 4.64 2fy3A1 PRO 543 HB2 0.03 0.07 0.01 -0.04 2.28 2.36 2fy3A1 PRO 543 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 2fy3A1 PRO 543 HG2 0.03 0.03 0.08 -0.04 2.03 2.12 2fy3A1 PRO 543 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 2fy3A1 PRO 543 HD2 0.01 0.09 0.13 -0.04 3.68 3.87 2fy3A1 PRO 543 HD3 -0.02 0.08 -0.21 -0.04 3.65 3.45 2fy3A1 THR 544 H 0.04 0.25 0.24 -0.55 8.28 8.26 2fy3A1 THR 544 HA 0.04 0.17 0.84 -0.75 4.39 4.69 2fy3A1 THR 544 HB 0.06 -0.21 0.07 -0.04 4.32 4.19 2fy3A1 THR 544 HG23 0.07 0.03 -0.31 -0.04 1.22 0.97 2fy3A1 THR 545 H 0.03 0.07 0.17 -0.55 8.28 8.01 2fy3A1 THR 545 HA 0.03 0.19 0.88 -0.75 4.39 4.73 2fy3A1 THR 545 HB 0.02 0.01 0.01 -0.04 4.32 4.33 2fy3A1 THR 545 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 2fy3A1 THR 546 H 0.03 -0.09 0.08 -0.55 8.28 7.76 2fy3A1 THR 546 HA 0.02 0.19 0.62 -0.75 4.39 4.47 2fy3A1 THR 546 HB 0.03 -0.01 -0.06 -0.04 4.32 4.24 2fy3A1 THR 546 HG23 -0.00 -0.05 0.02 -0.04 1.22 1.15 2fy3A1 GLU 547 H 0.05 0.15 0.03 -0.55 8.60 8.29 2fy3A1 GLU 547 HA 0.08 0.21 0.69 -0.75 4.29 4.52 2fy3A1 GLU 547 HB2 0.05 0.01 0.08 -0.04 2.09 2.20 2fy3A1 GLU 547 HB3 0.07 -0.04 0.22 -0.04 1.99 2.21 2fy3A1 GLU 547 HG2 0.12 0.02 0.00 -0.04 2.34 2.44 2fy3A1 GLU 547 HG3 0.07 0.02 0.01 -0.04 2.34 2.40 2fy3A1 MET 548 H 0.11 0.41 -0.35 -0.55 8.47 8.10 2fy3A1 MET 548 HA 0.12 0.37 0.76 -0.75 4.52 5.02 2fy3A1 MET 548 HB2 0.14 0.05 -0.09 -0.04 2.15 2.21 2fy3A1 MET 548 HB3 0.18 -0.07 -0.14 -0.04 2.03 1.95 2fy3A1 MET 548 HG2 0.07 -0.18 -0.26 -0.04 2.63 2.22 2fy3A1 MET 548 HG3 0.10 0.03 -0.27 -0.04 2.56 2.37 2fy3A1 MET 548 HE3 0.08 0.01 -0.13 -0.04 2.10 2.01 2fy3A1 PHE 549 H -0.26 0.42 0.25 -0.55 8.34 8.19 2fy3A1 PHE 549 HA 0.05 0.13 0.62 -0.75 4.62 4.67 2fy3A1 PHE 549 HB2 0.04 0.06 0.02 -0.04 3.15 3.23 2fy3A1 PHE 549 HB3 0.04 0.06 -0.22 -0.04 3.06 2.90 2fy3A1 PHE 549 HD2 0.08 0.08 -0.36 -0.04 7.28 7.03 2fy3A1 PHE 549 HE2 0.12 -0.01 -0.13 -0.04 7.38 7.33 2fy3A1 PHE 549 HZ 0.10 0.07 -0.07 -0.04 7.32 7.39 2fy3A1 CYS 550 H 0.19 0.19 0.14 -0.55 8.50 8.48 2fy3A1 CYS 550 HA 0.03 0.39 1.04 -0.75 4.58 5.29 2fy3A1 CYS 550 HB2 0.08 -0.04 -0.07 -0.04 2.97 2.90 2fy3A1 CYS 550 HB3 0.10 -0.04 0.03 -0.04 2.97 3.02 2fy3A1 CYS 551 H 0.04 0.52 0.36 -0.55 8.50 8.88 2fy3A1 CYS 551 HA -0.18 0.10 0.59 -0.75 4.58 4.33 2fy3A1 CYS 551 HB2 0.12 0.00 0.03 -0.04 2.97 3.08 2fy3A1 CYS 551 HB3 0.37 0.02 -0.16 -0.04 2.97 3.16 2fy3A1 TYR 552 H -0.31 0.32 0.15 -0.55 8.29 7.91 2fy3A1 TYR 552 HA -0.01 0.08 0.44 -0.75 4.56 4.32 2fy3A1 TYR 552 HB2 0.07 0.19 -0.08 -0.04 3.06 3.20 2fy3A1 TYR 552 HB3 0.07 0.03 -0.06 -0.04 2.98 2.98 2fy3A1 TYR 552 HD2 0.09 0.19 -0.37 -0.04 7.15 7.02 2fy3A1 TYR 552 HE2 0.12 -0.03 -0.20 -0.04 6.85 6.70 2fy3A1 GLY 553 H 0.17 0.47 0.10 -0.55 8.43 8.62 2fy3A1 GLY 553 HA2 0.03 -0.07 0.45 -0.51 4.01 3.91 2fy3A1 GLY 553 HA3 0.05 0.10 0.25 -0.51 4.01 3.91 2fy3A1 PRO 554 HA 0.04 0.17 0.18 -0.51 4.44 4.31 2fy3A1 PRO 554 HB2 -0.20 0.04 -0.18 -0.04 2.28 1.90 2fy3A1 PRO 554 HB3 -0.14 -0.03 -0.45 -0.04 2.02 1.37 2fy3A1 PRO 554 HG2 -1.01 -0.07 -0.12 -0.04 2.03 0.79 2fy3A1 PRO 554 HG3 -0.28 0.08 -0.41 -0.04 2.03 1.38 2fy3A1 PRO 554 HD2 -0.92 0.10 -0.03 -0.04 3.68 2.79 2fy3A1 PRO 554 HD3 -0.32 0.02 0.02 -0.04 3.65 3.33 2fy3A1 VAL 555 H 0.05 0.12 0.11 -0.55 8.24 7.98 2fy3A1 VAL 555 HA 0.04 0.33 0.91 -0.75 4.13 4.67 2fy3A1 VAL 555 HB -0.04 -0.01 0.11 -0.04 2.12 2.14 2fy3A1 VAL 555 HG13 -0.10 0.03 -0.07 -0.04 0.97 0.78 2fy3A1 VAL 555 HG23 0.07 -0.03 -0.03 -0.04 0.95 0.91 2fy3A1 VAL 556 H 0.10 0.11 0.03 -0.55 8.24 7.92 2fy3A1 VAL 556 HA 0.03 0.24 0.70 -0.75 4.13 4.35 2fy3A1 VAL 556 HB -0.00 -0.05 -0.04 -0.04 2.12 1.99 2fy3A1 VAL 556 HG13 -0.04 0.01 -0.23 -0.04 0.97 0.66 2fy3A1 VAL 556 HG23 0.02 -0.00 -0.29 -0.04 0.95 0.64 2fy3A1 PRO 557 HA 0.09 0.08 0.38 -0.51 4.44 4.48 2fy3A1 PRO 557 HB2 -0.02 0.01 0.04 -0.04 2.28 2.26 2fy3A1 PRO 557 HB3 -0.09 0.02 0.07 -0.04 2.02 1.98 2fy3A1 PRO 557 HG2 -0.07 0.04 0.06 -0.04 2.03 2.03 2fy3A1 PRO 557 HG3 -0.12 0.06 0.05 -0.04 2.03 1.98 2fy3A1 PRO 557 HD2 -0.02 0.09 0.15 -0.04 3.68 3.86 2fy3A1 PRO 557 HD3 -0.02 0.22 0.18 -0.04 3.65 3.99 2fy3A1 ASN 558 H 0.02 0.09 -0.31 -0.55 8.53 7.78 2fy3A1 ASN 558 HA -0.02 0.16 0.86 -0.75 4.76 5.01 2fy3A1 ASN 558 HB2 -0.04 -0.00 0.18 -0.04 2.88 2.98 2fy3A1 ASN 558 HB3 -0.02 -0.04 0.03 -0.04 2.79 2.72 2fy3A1 ASN 558 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 2fy3A1 ASN 558 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 2fy3A1 GLY 559 H 0.02 0.44 -0.25 -0.55 8.43 8.09 2fy3A1 GLY 559 HA2 -0.06 0.26 1.14 -0.51 4.01 4.84 2fy3A1 GLY 559 HA3 -0.01 -0.02 0.44 -0.51 4.01 3.91 2fy3A1 TYR 560 H 0.11 0.62 0.46 -0.55 8.29 8.94 2fy3A1 TYR 560 HA -0.13 0.39 1.15 -0.75 4.56 5.22 2fy3A1 TYR 560 HB2 -0.21 -0.05 0.15 -0.04 3.06 2.91 2fy3A1 TYR 560 HB3 -0.25 -0.05 0.11 -0.04 2.98 2.75 2fy3A1 TYR 560 HD2 -0.06 0.08 -0.04 -0.04 7.15 7.10 2fy3A1 TYR 560 HE2 -0.05 -0.03 -0.26 -0.04 6.85 6.46 2fy3A1 GLY 561 H 0.13 0.44 0.32 -0.55 8.43 8.77 2fy3A1 GLY 561 HA2 0.28 0.27 0.88 -0.51 4.01 4.92 2fy3A1 GLY 561 HA3 0.21 0.17 0.17 -0.51 4.01 4.05 2fy3A1 ALA 562 H 0.29 0.59 0.23 -0.55 8.40 8.96 2fy3A1 ALA 562 HA 0.20 0.41 1.33 -0.75 4.34 5.53 2fy3A1 ALA 562 HB3 0.33 -0.04 0.02 -0.04 1.41 1.69 2fy3A1 CYS 563 H 0.07 0.63 0.37 -0.55 8.50 9.02 2fy3A1 CYS 563 HA 0.10 0.25 1.07 -0.75 4.58 5.24 2fy3A1 CYS 563 HB2 -0.65 -0.02 -0.04 -0.04 2.97 2.21 2fy3A1 CYS 563 HB3 -0.12 0.05 0.25 -0.04 2.97 3.11 2fy3A1 TYR 564 H -0.34 0.41 0.41 -0.55 8.29 8.22 2fy3A1 TYR 564 HA -0.18 0.37 1.28 -0.75 4.56 5.28 2fy3A1 TYR 564 HB2 -0.52 -0.03 0.02 -0.04 3.06 2.48 2fy3A1 TYR 564 HB3 -0.43 -0.02 -0.01 -0.04 2.98 2.48 2fy3A1 TYR 564 HD2 0.06 0.02 -0.12 -0.04 7.15 7.06 2fy3A1 TYR 564 HE2 0.11 -0.04 -0.05 -0.04 6.85 6.83 2fy3A1 ASN 565 H -0.12 0.59 0.29 -0.55 8.53 8.74 2fy3A1 ASN 565 HA -0.02 0.15 0.74 -0.75 4.76 4.87 2fy3A1 ASN 565 HB2 0.03 0.06 0.03 -0.04 2.88 2.96 2fy3A1 ASN 565 HB3 -0.01 -0.13 0.28 -0.04 2.79 2.89 2fy3A1 ASN 565 HD21 0.07 -0.07 0.12 -0.04 7.03 7.12 2fy3A1 ASN 565 HD22 0.11 -0.03 0.16 -0.04 7.74 7.94 2fy3A1 PRO 566 HA -0.00 0.09 0.94 -0.51 4.44 4.95 2fy3A1 PRO 566 HB2 0.06 0.01 0.04 -0.04 2.28 2.35 2fy3A1 PRO 566 HB3 0.08 0.00 0.05 -0.04 2.02 2.12 2fy3A1 PRO 566 HG2 0.06 0.05 0.16 -0.04 2.03 2.26 2fy3A1 PRO 566 HG3 0.14 -0.02 0.02 -0.04 2.03 2.13 2fy3A1 PRO 566 HD2 0.03 0.10 0.16 -0.04 3.68 3.93 2fy3A1 PRO 566 HD3 0.13 0.13 -0.09 -0.04 3.65 3.77 2fy3A1 GLN 567 H 0.02 0.71 0.48 -0.55 8.47 9.13 2fy3A1 GLN 567 HA 0.03 0.26 0.89 -0.75 4.36 4.78 2fy3A1 GLN 567 HB2 0.01 -0.11 0.09 -0.04 2.15 2.09 2fy3A1 GLN 567 HB3 0.01 0.00 0.18 -0.04 2.02 2.18 2fy3A1 GLN 567 HG2 0.01 0.01 -0.20 -0.04 2.40 2.18 2fy3A1 GLN 567 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.31 2fy3A1 GLN 567 HE21 0.03 0.59 0.15 -0.04 6.97 7.71 2fy3A1 GLN 567 HE22 0.03 -0.10 -0.05 -0.04 7.69 7.53 2fy3A1 PRO 568 HA 0.04 -0.07 0.51 -0.51 4.44 4.41 2fy3A1 PRO 568 HB2 0.02 0.04 0.11 -0.04 2.28 2.41 2fy3A1 PRO 568 HB3 0.03 0.05 0.12 -0.04 2.02 2.17 2fy3A1 PRO 568 HG2 0.02 0.10 0.11 -0.04 2.03 2.22 2fy3A1 PRO 568 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 2fy3A1 PRO 568 HD2 0.02 0.11 0.23 -0.04 3.68 4.00 2fy3A1 PRO 568 HD3 0.02 0.22 0.27 -0.04 3.65 4.12 2fy3A1 GLU 569 H 0.02 0.12 -0.13 -0.55 8.60 8.06 2fy3A1 GLU 569 HA 0.07 0.10 0.94 -0.75 4.29 4.65 2fy3A1 GLU 569 HB2 -0.00 0.03 -0.06 -0.04 2.09 2.01 2fy3A1 GLU 569 HB3 0.01 0.09 0.03 -0.04 1.99 2.08 2fy3A1 GLU 569 HG2 0.02 -0.07 -0.15 -0.04 2.34 2.10 2fy3A1 GLU 569 HG3 0.01 0.06 -0.05 -0.04 2.34 2.32 2fy3A1 THR 570 H 0.02 0.03 -0.14 -0.55 8.28 7.63 2fy3A1 THR 570 HA -0.05 0.36 0.74 -0.75 4.39 4.68 2fy3A1 THR 570 HB -0.08 0.14 0.06 -0.04 4.32 4.40 2fy3A1 THR 570 HG23 -0.07 -0.02 -0.27 -0.04 1.22 0.81 2fy3A1 ILE 571 H 0.03 0.66 0.31 -0.55 8.25 8.71 2fy3A1 ILE 571 HA -0.05 0.10 0.97 -0.75 4.18 4.43 2fy3A1 ILE 571 HB 0.16 -0.04 0.12 -0.04 1.89 2.09 2fy3A1 ILE 571 HG12 0.04 -0.05 0.02 -0.04 1.49 1.46 2fy3A1 ILE 571 HG13 0.13 0.09 -0.46 -0.04 1.21 0.93 2fy3A1 ILE 571 HG23 -0.50 0.00 -0.19 -0.04 0.93 0.20 2fy3A1 ILE 571 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.77 2fy3A1 LEU 572 H -0.13 0.68 0.30 -0.55 8.37 8.67 2fy3A1 LEU 572 HA -0.12 0.10 0.90 -0.75 4.35 4.47 2fy3A1 LEU 572 HB2 -0.09 0.00 0.10 -0.04 1.64 1.62 2fy3A1 LEU 572 HB3 -0.08 -0.02 0.22 -0.04 1.64 1.72 2fy3A1 LEU 572 HG -0.18 0.04 -0.20 -0.04 1.64 1.26 2fy3A1 LEU 572 HD13 -0.21 -0.01 -0.14 -0.04 0.93 0.54 2fy3A1 LEU 572 HD23 -0.26 0.01 -0.09 -0.04 0.89 0.50 2fy3A1 PHE 573 H 0.06 0.78 0.41 -0.55 8.34 9.04 2fy3A1 PHE 573 HA 0.10 0.22 1.07 -0.75 4.62 5.26 2fy3A1 PHE 573 HB2 0.14 0.03 0.22 -0.04 3.15 3.51 2fy3A1 PHE 573 HB3 0.12 -0.01 -0.04 -0.04 3.06 3.09 2fy3A1 PHE 573 HD2 0.08 0.03 -0.10 -0.04 7.28 7.25 2fy3A1 PHE 573 HE2 -0.16 -0.01 -0.10 -0.04 7.38 7.07 2fy3A1 PHE 573 HZ -0.17 -0.02 -0.09 -0.04 7.32 7.01 2fy3A1 CYS 574 H 0.14 0.80 0.36 -0.55 8.50 9.26 2fy3A1 CYS 574 HA -0.11 0.14 1.11 -0.75 4.58 4.96 2fy3A1 CYS 574 HB2 0.12 0.11 0.39 -0.04 2.97 3.55 2fy3A1 CYS 574 HB3 0.41 -0.04 0.11 -0.04 2.97 3.41 2fy3A1 ILE 575 H -0.22 0.64 0.40 -0.55 8.25 8.53 2fy3A1 ILE 575 HA 0.14 0.42 1.26 -0.75 4.18 5.25 2fy3A1 ILE 575 HB 0.03 -0.05 0.15 -0.04 1.89 1.98 2fy3A1 ILE 575 HG12 0.28 0.04 -0.12 -0.04 1.49 1.65 2fy3A1 ILE 575 HG13 0.20 -0.11 -0.50 -0.04 1.21 0.76 2fy3A1 ILE 575 HG23 0.17 -0.02 -0.12 -0.04 0.93 0.92 2fy3A1 ILE 575 HD13 0.11 -0.02 -0.10 -0.04 0.88 0.83 2fy3A1 SER 576 H 0.15 0.44 0.45 -0.55 8.46 8.95 2fy3A1 SER 576 HA 0.16 0.32 1.21 -0.75 4.49 5.43 2fy3A1 SER 576 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 2fy3A1 SER 576 HB3 0.34 -0.03 -0.05 -0.04 3.93 4.15 2fy3A1 SER 577 H -0.13 0.55 0.45 -0.55 8.46 8.79 2fy3A1 SER 577 HA -0.46 0.30 0.63 -0.75 4.49 4.21 2fy3A1 SER 577 HB2 -0.45 0.07 0.13 -0.04 3.95 3.66 2fy3A1 SER 577 HB3 -0.28 0.03 -0.08 -0.04 3.93 3.55 2fy3A1 PHE 578 H -0.17 0.29 0.24 -0.55 8.34 8.14 2fy3A1 PHE 578 HA -0.07 0.35 1.12 -0.75 4.62 5.26 2fy3A1 PHE 578 HB2 -0.06 0.15 0.29 -0.04 3.15 3.49 2fy3A1 PHE 578 HB3 -0.02 -0.12 0.12 -0.04 3.06 3.00 2fy3A1 PHE 578 HD2 -0.03 0.13 -0.03 -0.04 7.28 7.31 2fy3A1 PHE 578 HE2 -0.01 0.00 -0.31 -0.04 7.38 7.02 2fy3A1 PHE 578 HZ -0.01 0.14 -0.22 -0.04 7.32 7.20 2fy3A1 HIS 579 H 0.10 0.90 0.36 -0.55 8.41 9.22 2fy3A1 HIS 579 HA 0.06 0.06 0.34 -0.75 4.63 4.34 2fy3A1 HIS 579 HB2 0.08 0.06 0.15 -0.04 3.26 3.51 2fy3A1 HIS 579 HB3 0.05 -0.05 0.01 -0.04 3.20 3.17 2fy3A1 HIS 579 HD2 0.05 -0.02 0.01 -0.04 6.97 6.97 2fy3A1 HIS 579 HE1 0.09 0.05 0.03 -0.04 7.75 7.87 2fy3A1 SER 580 H 0.16 0.04 -0.34 -0.55 8.46 7.78 2fy3A1 SER 580 HA 0.05 0.05 0.38 -0.75 4.49 4.22 2fy3A1 SER 580 HB2 0.01 -0.01 0.07 -0.04 3.95 3.99 2fy3A1 SER 580 HB3 0.00 0.02 0.00 -0.04 3.93 3.92 2fy3A1 CYS 581 H 0.08 0.46 -0.25 -0.55 8.50 8.24 2fy3A1 CYS 581 HA 0.01 0.04 0.81 -0.75 4.58 4.68 2fy3A1 CYS 581 HB2 0.02 0.07 0.08 -0.04 2.97 3.11 2fy3A1 CYS 581 HB3 0.01 0.15 0.31 -0.04 2.97 3.39 2fy3A1 ALA 582 H 0.01 0.16 0.16 -0.55 8.40 8.19 2fy3A1 ALA 582 HA 0.03 0.14 0.34 -0.75 4.34 4.10 2fy3A1 ALA 582 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2fy3A1 ALA 583 H -0.01 -0.08 -0.40 -0.55 8.40 7.37 2fy3A1 ALA 583 HA 0.03 0.09 0.50 -0.75 4.34 4.21 2fy3A1 ALA 583 HB3 -0.08 -0.02 0.05 -0.04 1.41 1.33 2fy3A1 THR 584 H -0.08 0.04 -0.07 -0.55 8.28 7.62 2fy3A1 THR 584 HA 0.09 0.06 0.40 -0.75 4.39 4.19 2fy3A1 THR 584 HB -0.66 -0.11 -0.04 -0.04 4.32 3.47 2fy3A1 THR 584 HG23 -0.53 0.00 -0.15 -0.04 1.22 0.50 2fy3A1 SER 585 H 0.36 0.17 -0.02 -0.55 8.46 8.42 2fy3A1 SER 585 HA 0.09 0.12 0.45 -0.75 4.49 4.40 2fy3A1 SER 585 HB2 0.09 0.31 -0.02 -0.04 3.95 4.29 2fy3A1 SER 585 HB3 0.12 0.05 -0.00 -0.04 3.93 4.05 2fy3A1 SER 586 H 0.08 0.27 -0.01 -0.55 8.46 8.26 2fy3A1 SER 586 HA 0.24 0.10 0.30 -0.75 4.49 4.38 2fy3A1 SER 586 HB2 0.03 -0.04 -0.14 -0.04 3.95 3.75 2fy3A1 SER 586 HB3 0.03 0.05 -0.13 -0.04 3.93 3.84 2fy3A1 SER 587 H 0.06 0.13 -0.19 -0.55 8.46 7.91 2fy3A1 SER 587 HA -0.04 0.09 0.39 -0.75 4.49 4.18 2fy3A1 SER 587 HB2 0.02 0.01 0.04 -0.04 3.95 3.97 2fy3A1 SER 587 HB3 -0.02 0.05 -0.06 -0.04 3.93 3.85 2fy3A1 LYS 588 H 0.03 0.12 -0.23 -0.55 8.42 7.79 2fy3A1 LYS 588 HA -0.07 0.07 0.47 -0.75 4.32 4.03 2fy3A1 LYS 588 HB2 0.03 0.08 0.06 -0.04 1.87 1.99 2fy3A1 LYS 588 HB3 -0.06 0.08 -0.00 -0.04 1.79 1.76 2fy3A1 LYS 588 HG2 -0.04 -0.01 -0.00 -0.04 1.46 1.37 2fy3A1 LYS 588 HG3 0.00 -0.10 -0.01 -0.04 1.46 1.31 2fy3A1 LYS 588 HD2 0.01 0.09 -0.01 -0.04 1.69 1.73 2fy3A1 LYS 588 HD3 -0.03 0.06 -0.00 -0.04 1.68 1.66 2fy3A1 LYS 588 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2fy3A1 LYS 588 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 2fy3A1 PHE 589 H 0.12 0.49 -0.24 -0.55 8.34 8.15 2fy3A1 PHE 589 HA -0.26 0.12 0.44 -0.75 4.62 4.16 2fy3A1 PHE 589 HB2 -0.39 0.08 0.05 -0.04 3.15 2.84 2fy3A1 PHE 589 HB3 -0.24 0.04 0.05 -0.04 3.06 2.87 2fy3A1 PHE 589 HD2 -0.36 0.03 -0.14 -0.04 7.28 6.77 2fy3A1 PHE 589 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.23 2fy3A1 PHE 589 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 2fy3A1 ALA 590 H -0.05 0.57 -0.16 -0.55 8.40 8.21 2fy3A1 ALA 590 HA -0.31 0.01 0.39 -0.75 4.34 3.68 2fy3A1 ALA 590 HB3 -0.25 0.03 0.08 -0.04 1.41 1.23 2fy3A1 LYS 591 H -0.24 0.41 -0.39 -0.55 8.42 7.64 2fy3A1 LYS 591 HA -0.33 -0.00 0.47 -0.75 4.32 3.70 2fy3A1 LYS 591 HB2 -0.18 0.03 0.10 -0.04 1.87 1.78 2fy3A1 LYS 591 HB3 -0.16 0.16 0.14 -0.04 1.79 1.88 2fy3A1 LYS 591 HG2 -0.11 0.00 -0.02 -0.04 1.46 1.30 2fy3A1 LYS 591 HG3 -0.14 0.01 -0.16 -0.04 1.46 1.13 2fy3A1 LYS 591 HD2 -0.16 -0.07 0.11 -0.04 1.69 1.52 2fy3A1 LYS 591 HD3 -0.13 -0.00 0.02 -0.04 1.68 1.52 2fy3A1 LYS 591 HE2 -0.07 0.02 -0.01 -0.04 2.99 2.89 2fy3A1 LYS 591 HE3 -0.07 -0.00 -0.01 -0.04 2.99 2.87 2fy3A1 ALA 592 H -0.31 0.47 -0.21 -0.55 8.40 7.80 2fy3A1 ALA 592 HA -0.22 0.03 0.45 -0.75 4.34 3.84 2fy3A1 ALA 592 HB3 -0.36 0.05 0.14 -0.04 1.41 1.19 2fy3A1 VAL 593 H -0.54 0.51 -0.29 -0.55 8.24 7.37 2fy3A1 VAL 593 HA -0.46 0.04 0.38 -0.75 4.13 3.33 2fy3A1 VAL 593 HB -0.57 0.16 0.14 -0.04 2.12 1.81 2fy3A1 VAL 593 HG13 -1.07 -0.03 -0.17 -0.04 0.97 -0.35 2fy3A1 VAL 593 HG23 -0.84 0.06 -0.04 -0.04 0.95 0.08 2fy3A1 GLU 594 H -0.32 0.47 -0.18 -0.55 8.60 8.02 2fy3A1 GLU 594 HA -0.03 -0.03 0.38 -0.75 4.29 3.85 2fy3A1 GLU 594 HB2 -0.15 0.05 0.14 -0.04 2.09 2.09 2fy3A1 GLU 594 HB3 -0.13 0.17 0.16 -0.04 1.99 2.15 2fy3A1 GLU 594 HG2 0.13 -0.01 -0.19 -0.04 2.34 2.23 2fy3A1 GLU 594 HG3 0.41 -0.09 0.04 -0.04 2.34 2.66 2fy3A1 GLU 595 H -0.14 0.55 -0.18 -0.55 8.60 8.28 2fy3A1 GLU 595 HA -0.02 -0.00 0.43 -0.75 4.29 3.94 2fy3A1 GLU 595 HB2 -0.11 0.13 0.11 -0.04 2.09 2.18 2fy3A1 GLU 595 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.90 2fy3A1 GLU 595 HG2 -0.05 -0.08 0.03 -0.04 2.34 2.19 2fy3A1 GLU 595 HG3 -0.11 0.32 0.12 -0.04 2.34 2.63 2fy3A1 SER 596 H -0.16 0.52 -0.28 -0.55 8.46 7.99 2fy3A1 SER 596 HA -0.05 0.03 0.43 -0.75 4.49 4.15 2fy3A1 SER 596 HB2 -0.18 0.09 0.16 -0.04 3.95 3.98 2fy3A1 SER 596 HB3 -0.07 -0.09 0.06 -0.04 3.93 3.79 2fy3A1 LEU 597 H -0.18 0.63 -0.09 -0.55 8.37 8.18 2fy3A1 LEU 597 HA 0.08 0.02 0.40 -0.75 4.35 4.10 2fy3A1 LEU 597 HB2 -0.67 0.10 0.12 -0.04 1.64 1.14 2fy3A1 LEU 597 HB3 -0.63 -0.06 -0.03 -0.04 1.64 0.87 2fy3A1 LEU 597 HG -0.36 0.14 0.02 -0.04 1.64 1.40 2fy3A1 LEU 597 HD13 -1.07 -0.02 -0.08 -0.04 0.93 -0.29 2fy3A1 LEU 597 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.84 2fy3A1 ILE 598 H 0.05 0.52 -0.24 -0.55 8.25 8.03 2fy3A1 ILE 598 HA 0.24 0.01 0.45 -0.75 4.18 4.12 2fy3A1 ILE 598 HB 0.07 0.12 0.17 -0.04 1.89 2.21 2fy3A1 ILE 598 HG12 0.21 0.35 0.10 -0.04 1.49 2.12 2fy3A1 ILE 598 HG13 0.12 -0.05 -0.02 -0.04 1.21 1.21 2fy3A1 ILE 598 HG23 0.07 -0.02 -0.10 -0.04 0.93 0.85 2fy3A1 ILE 598 HD13 0.23 -0.03 -0.02 -0.04 0.88 1.01 2fy3A1 ASP 599 H 0.05 0.73 -0.04 -0.55 8.40 8.59 2fy3A1 ASP 599 HA 0.06 -0.01 0.38 -0.75 4.63 4.30 2fy3A1 ASP 599 HB2 0.03 0.09 0.19 -0.04 2.71 2.98 2fy3A1 ASP 599 HB3 0.04 -0.04 -0.04 -0.04 2.70 2.61 2fy3A1 MET 600 H 0.11 0.58 -0.28 -0.55 8.47 8.33 2fy3A1 MET 600 HA 0.12 0.02 0.42 -0.75 4.52 4.33 2fy3A1 MET 600 HB2 0.14 0.07 0.10 -0.04 2.15 2.42 2fy3A1 MET 600 HB3 -0.09 -0.05 -0.04 -0.04 2.03 1.81 2fy3A1 MET 600 HG2 0.01 -0.06 -0.04 -0.04 2.63 2.50 2fy3A1 MET 600 HG3 0.09 0.11 0.02 -0.04 2.56 2.74 2fy3A1 MET 600 HE3 -0.94 0.00 -0.05 -0.04 2.10 1.07 2fy3A1 ARG 601 H 0.24 0.47 -0.25 -0.55 8.46 8.37 2fy3A1 ARG 601 HA 0.24 0.02 0.36 -0.75 4.34 4.21 2fy3A1 ARG 601 HB2 0.04 0.02 0.09 -0.04 1.90 2.01 2fy3A1 ARG 601 HB3 0.09 0.12 0.18 -0.04 1.80 2.15 2fy3A1 ARG 601 HG2 -0.20 0.01 -0.23 -0.04 1.67 1.20 2fy3A1 ARG 601 HG3 -1.33 -0.04 -0.05 -0.04 1.67 0.21 2fy3A1 ARG 601 HD2 -0.24 -0.01 -0.06 -0.04 3.22 2.87 2fy3A1 ARG 601 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 2fy3A1 ASP 602 H 0.10 0.60 -0.09 -0.55 8.40 8.45 2fy3A1 ASP 602 HA 0.06 0.01 0.33 -0.75 4.63 4.28 2fy3A1 ASP 602 HB2 0.07 0.12 0.10 -0.04 2.71 2.96 2fy3A1 ASP 602 HB3 0.05 -0.06 -0.02 -0.04 2.70 2.63 2fy3A1 LEU 603 H 0.11 0.47 -0.33 -0.55 8.37 8.07 2fy3A1 LEU 603 HA 0.07 -0.03 0.39 -0.75 4.35 4.03 2fy3A1 LEU 603 HB2 0.11 0.13 0.14 -0.04 1.64 1.98 2fy3A1 LEU 603 HB3 0.09 -0.09 -0.04 -0.04 1.64 1.55 2fy3A1 LEU 603 HG 0.11 0.34 0.02 -0.04 1.64 2.07 2fy3A1 LEU 603 HD13 0.25 -0.03 -0.16 -0.04 0.93 0.95 2fy3A1 LEU 603 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 2fy3A1 CYS 604 H 0.16 0.54 -0.14 -0.55 8.50 8.50 2fy3A1 CYS 604 HA 0.07 0.02 0.48 -0.75 4.58 4.40 2fy3A1 CYS 604 HB2 0.28 0.08 0.11 -0.04 2.97 3.40 2fy3A1 CYS 604 HB3 0.05 -0.03 0.08 -0.04 2.97 3.03 2fy3A1 SER 605 H 0.12 0.29 -0.54 -0.55 8.46 7.77 2fy3A1 SER 605 HA 0.09 0.12 0.72 -0.75 4.49 4.67 2fy3A1 SER 605 HB2 0.08 0.02 0.08 -0.04 3.95 4.08 2fy3A1 SER 605 HB3 0.07 -0.11 0.16 -0.04 3.93 4.01 2fy3A1 LEU 606 H 0.05 0.23 -0.53 -0.55 8.37 7.57 2fy3A1 LEU 606 HA 0.03 0.02 0.57 -0.75 4.35 4.22 2fy3A1 LEU 606 HB2 0.03 0.15 0.09 -0.04 1.64 1.87 2fy3A1 LEU 606 HB3 0.03 -0.19 0.20 -0.04 1.64 1.63 2fy3A1 LEU 606 HG 0.05 0.23 0.09 -0.04 1.64 1.96 2fy3A1 LEU 606 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.83 2fy3A1 LEU 606 HD23 0.03 -0.04 0.01 -0.04 0.89 0.86 2fy3A1 LEU 607 H 0.02 -0.00 0.14 -0.55 8.37 7.98 2fy3A1 LEU 607 HA 0.01 0.18 0.64 -0.75 4.35 4.43 2fy3A1 LEU 607 HB2 0.01 -0.02 0.05 -0.04 1.64 1.64 2fy3A1 LEU 607 HB3 0.01 -0.02 0.03 -0.04 1.64 1.61 2fy3A1 LEU 607 HG 0.01 0.02 0.03 -0.04 1.64 1.65 2fy3A1 LEU 607 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2fy3A1 LEU 607 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2fy3A1 PRO 608 HA 0.01 0.20 0.73 -0.51 4.44 4.87 2fy3A1 PRO 608 HB2 0.00 0.02 0.19 -0.04 2.28 2.46 2fy3A1 PRO 608 HB3 0.00 0.06 0.06 -0.04 2.02 2.10 2fy3A1 PRO 608 HG2 0.00 -0.02 0.11 -0.04 2.03 2.08 2fy3A1 PRO 608 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2fy3A1 PRO 608 HD2 0.01 0.04 0.14 -0.04 3.68 3.83 2fy3A1 PRO 608 HD3 0.01 0.21 0.12 -0.04 3.65 3.95 2fy3A1 PRO 609 HA 0.01 0.28 0.77 -0.51 4.44 4.99 2fy3A1 PRO 609 HB2 0.00 0.00 0.06 -0.04 2.28 2.31 2fy3A1 PRO 609 HB3 0.00 0.07 -0.08 -0.04 2.02 1.97 2fy3A1 PRO 609 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2fy3A1 PRO 609 HG3 0.00 0.05 -0.02 -0.04 2.03 2.02 2fy3A1 PRO 609 HD2 0.00 0.12 0.16 -0.04 3.68 3.92 2fy3A1 PRO 609 HD3 0.00 0.15 -0.02 -0.04 3.65 3.74