============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 99 rings ring int. center anis. iso. PHE 11 1.000 40.421 90.794 10.264 -99.200 -91.000 TRP 17 1.040 25.746 87.435 -2.246 -99.200 -91.000 TRP6 17 1.020 24.411 88.024 -0.415 -99.200 -91.000 TYR 20 0.840 18.243 78.401 -2.420 -99.200 -91.000 PHE 24 1.000 27.685 89.481 2.173 -99.200 -91.000 TYR 32 0.840 32.279 78.648 8.385 -99.200 -91.000 TRP 63 1.040 28.359 100.246 1.320 -99.200 -91.000 TRP6 63 1.020 30.037 101.913 1.340 -99.200 -91.000 PHE 68 1.000 30.933 92.838 10.107 -99.200 -91.000 PHE 73 1.000 36.121 88.377 11.148 -99.200 -91.000 PHE 81 1.000 45.320 82.700 17.618 -99.200 -91.000 HIS 88 0.900 56.469 77.283 28.281 -99.200 -91.000 PHE 111 1.000 77.632 97.256 19.086 -99.200 -91.000 PHE 117 1.000 73.429 93.373 17.254 -99.200 -91.000 TRP 131 1.040 60.336 68.544 31.347 -99.200 -91.000 TRP6 131 1.020 58.426 68.254 29.967 -99.200 -91.000 PHE 133 1.000 54.992 78.305 33.315 -99.200 -91.000 HIS 155 0.900 87.986 90.079 14.093 -99.200 -91.000 TRP 171 1.040 82.418 91.806 24.493 -99.200 -91.000 TRP6 171 1.020 80.800 93.272 23.519 -99.200 -91.000 HIS 178 0.900 86.369 81.720 9.132 -99.200 -91.000 PHE 186 1.000 72.370 85.946 0.169 -99.200 -91.000 PHE 199 1.000 82.345 88.330 -12.271 -99.200 -91.000 TYR 223 0.840 90.236 73.376 6.898 -99.200 -91.000 PHE 224 1.000 87.326 71.582 -0.048 -99.200 -91.000 TYR 242 0.840 72.982 80.869 -11.279 -99.200 -91.000 TYR 250 0.840 68.793 84.416 -9.835 -99.200 -91.000 TRP 251 1.040 67.570 80.476 -8.919 -99.200 -91.000 TRP6 251 1.020 69.511 80.262 -7.593 -99.200 -91.000 HIS 253 0.900 68.239 81.870 -18.367 -99.200 -91.000 PHE 287 1.000 60.339 80.626 -10.608 -99.200 -91.000 TYR 310 0.840 43.922 74.392 15.776 -99.200 -91.000 HIS 318 0.900 43.996 71.096 25.427 -99.200 -91.000 TRP 319 1.040 44.094 68.705 18.005 -99.200 -91.000 TRP6 319 1.020 45.179 66.667 17.486 -99.200 -91.000 TRP 322 1.040 49.159 64.911 20.831 -99.200 -91.000 TRP6 322 1.020 51.214 63.990 21.524 -99.200 -91.000 PHE 324 1.000 52.052 71.375 20.044 -99.200 -91.000 HIS 325 0.900 56.661 77.717 24.313 -99.200 -91.000 TYR 341 0.840 48.269 60.957 24.503 -99.200 -91.000 TYR 352 0.840 63.054 71.052 28.132 -99.200 -91.000 TYR 363 0.840 74.440 70.785 -5.119 -99.200 -91.000 TRP 370 1.040 78.986 72.656 -10.545 -99.200 -91.000 TRP6 370 1.020 76.718 72.597 -9.936 -99.200 -91.000 TYR 371 0.840 86.832 72.907 -5.323 -99.200 -91.000 PHE 372 1.000 82.545 76.323 -4.413 -99.200 -91.000 TYR 375 0.840 73.446 76.585 -1.223 -99.200 -91.000 TYR 381 0.840 73.614 80.367 2.808 -99.200 -91.000 TYR 410 0.840 71.617 92.896 8.176 -99.200 -91.000 PHE 424 1.000 47.963 71.648 7.844 -99.200 -91.000 TYR 427 0.840 39.459 61.238 6.620 -99.200 -91.000 TYR 432 0.840 39.478 52.429 16.621 -99.200 -91.000 HIS 434 0.900 36.932 43.245 12.887 -99.200 -91.000 TRP 453 1.040 59.754 77.524 9.474 -99.200 -91.000 TRP6 453 1.020 61.830 76.427 9.475 -99.200 -91.000 TYR 461 0.840 65.546 72.543 1.661 -99.200 -91.000 PHE 463 1.000 62.475 71.246 7.587 -99.200 -91.000 TRP 465 1.040 58.271 70.110 13.531 -99.200 -91.000 TRP6 465 1.020 59.805 69.004 14.874 -99.200 -91.000 PHE 467 1.000 52.588 67.787 17.937 -99.200 -91.000 HIS 468 0.900 50.212 60.287 13.463 -99.200 -91.000 HIS 494 0.900 70.057 60.613 -29.570 -99.200 -91.000 TYR 504 0.840 81.447 64.193 -12.407 -99.200 -91.000 HIS 510 0.900 66.783 71.065 -25.938 -99.200 -91.000 HIS 517 0.900 71.018 67.904 -5.484 -99.200 -91.000 HIS 519 0.900 67.814 68.256 -1.289 -99.200 -91.000 TYR 521 0.840 65.701 67.401 4.548 -99.200 -91.000 PHE 523 1.000 63.769 66.686 11.189 -99.200 -91.000 TYR 561 0.840 71.246 44.591 20.730 -99.200 -91.000 PHE 573 1.000 65.381 52.817 11.571 -99.200 -91.000 TYR 596 0.840 56.238 58.297 22.320 -99.200 -91.000 TYR 601 0.840 63.588 55.605 4.411 -99.200 -91.000 HIS 606 0.900 63.802 63.212 -5.459 -99.200 -91.000 PHE 614 1.000 80.096 64.414 -0.102 -99.200 -91.000 TRP 619 1.040 89.984 68.327 4.211 -99.200 -91.000 TRP6 619 1.020 90.384 68.491 6.506 -99.200 -91.000 TYR 621 0.840 82.697 60.276 5.985 -99.200 -91.000 HIS 622 0.900 88.170 64.879 10.048 -99.200 -91.000 PHE 626 1.000 74.720 66.737 9.751 -99.200 -91.000 TRP 632 1.040 74.194 60.730 14.729 -99.200 -91.000 TRP6 632 1.020 76.565 60.724 14.891 -99.200 -91.000 TYR 636 0.840 69.533 68.993 28.609 -99.200 -91.000 HIS 637 0.900 76.727 70.546 27.585 -99.200 -91.000 PHE 642 1.000 72.983 75.128 17.053 -99.200 -91.000 TYR 647 0.840 80.189 80.267 16.628 -99.200 -91.000 HIS 653 0.900 87.828 71.274 15.338 -99.200 -91.000 TYR 660 0.840 77.147 68.655 19.994 -99.200 -91.000 TRP 675 1.040 71.502 64.542 18.811 -99.200 -91.000 TRP6 675 1.020 71.902 66.854 18.527 -99.200 -91.000 HIS 682 0.900 66.873 66.078 -6.891 -99.200 -91.000 TRP 689 1.040 64.914 73.131 -16.322 -99.200 -91.000 TRP6 689 1.020 66.125 74.337 -14.710 -99.200 -91.000 TRP 696 1.040 55.911 66.025 0.859 -99.200 -91.000 TRP6 696 1.020 55.878 67.420 2.715 -99.200 -91.000 HIS 698 0.900 56.547 60.671 4.346 -99.200 -91.000 TRP 704 1.040 57.430 48.730 21.920 -99.200 -91.000 TRP6 704 1.020 57.332 47.902 19.746 -99.200 -91.000 PHE 706 1.000 54.295 57.506 27.144 -99.200 -91.000 PHE 707 1.000 49.447 56.447 25.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wofA1 MET 7 HA 0.11 -0.03 0.19 -0.75 4.52 4.04 2wofA1 MET 7 HB2 0.02 -0.01 -0.07 -0.04 2.15 2.06 2wofA1 MET 7 HB3 0.21 -0.02 -0.19 -0.04 2.03 1.99 2wofA1 MET 7 HG2 0.02 -0.03 -0.02 -0.04 2.63 2.56 2wofA1 MET 7 HG3 -0.03 0.01 -0.08 -0.04 2.56 2.43 2wofA1 MET 7 HE3 0.09 -0.01 -0.27 -0.04 2.10 1.88 2wofA1 VAL 8 H 0.23 0.55 0.26 -0.55 8.24 8.73 2wofA1 VAL 8 HA 0.25 0.16 0.77 -0.75 4.13 4.55 2wofA1 VAL 8 HB 0.04 -0.01 -0.19 -0.04 2.12 1.92 2wofA1 VAL 8 HG13 -0.10 -0.03 -0.23 -0.04 0.97 0.57 2wofA1 VAL 8 HG23 0.04 0.02 -0.04 -0.04 0.95 0.93 2wofA1 PRO 9 HA -1.35 0.21 0.78 -0.51 4.44 3.57 2wofA1 PRO 9 HB2 -0.69 -0.10 0.06 -0.04 2.28 1.51 2wofA1 PRO 9 HB3 -1.74 0.10 0.10 -0.04 2.02 0.44 2wofA1 PRO 9 HG2 -0.34 -0.07 0.14 -0.04 2.03 1.72 2wofA1 PRO 9 HG3 -0.42 0.10 0.10 -0.04 2.03 1.77 2wofA1 PRO 9 HD2 -0.18 0.11 0.23 -0.04 3.68 3.79 2wofA1 PRO 9 HD3 -0.23 0.20 0.20 -0.04 3.65 3.78 2wofA1 MET 10 H -0.55 0.66 0.25 -0.55 8.47 8.28 2wofA1 MET 10 HA -0.30 0.07 0.19 -0.75 4.52 3.72 2wofA1 MET 10 HB2 -0.45 0.01 -0.17 -0.04 2.15 1.50 2wofA1 MET 10 HB3 -0.42 -0.03 0.07 -0.04 2.03 1.60 2wofA1 MET 10 HG2 -0.34 0.02 -0.33 -0.04 2.63 1.94 2wofA1 MET 10 HG3 -0.30 -0.02 -0.15 -0.04 2.56 2.04 2wofA1 MET 10 HE3 -0.68 0.00 -0.16 -0.04 2.10 1.22 2wofA1 ASP 11 H -0.28 0.13 0.04 -0.55 8.40 7.75 2wofA1 ASP 11 HA -0.10 0.08 0.26 -0.75 4.63 4.12 2wofA1 ASP 11 HB2 -0.15 -0.04 0.15 -0.04 2.71 2.62 2wofA1 ASP 11 HB3 -0.08 0.09 -0.02 -0.04 2.70 2.65 2wofA1 LYS 12 H -0.21 0.05 -0.24 -0.55 8.42 7.46 2wofA1 LYS 12 HA -0.08 0.10 0.41 -0.75 4.32 4.00 2wofA1 LYS 12 HB2 -0.13 -0.01 0.07 -0.04 1.87 1.75 2wofA1 LYS 12 HB3 -0.18 0.02 0.08 -0.04 1.79 1.67 2wofA1 LYS 12 HG2 -0.07 0.03 -0.23 -0.04 1.46 1.15 2wofA1 LYS 12 HG3 -0.06 0.01 0.02 -0.04 1.46 1.39 2wofA1 LYS 12 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.62 2wofA1 LYS 12 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.55 2wofA1 LYS 12 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.89 2wofA1 LYS 12 HE3 -0.10 -0.00 0.00 -0.04 2.99 2.85 2wofA1 THR 13 H -0.15 0.43 -0.06 -0.55 8.28 7.95 2wofA1 THR 13 HA -0.04 0.04 0.50 -0.75 4.39 4.13 2wofA1 THR 13 HB -0.10 0.03 0.10 -0.04 4.32 4.30 2wofA1 THR 13 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.05 2wofA1 LEU 14 H -0.06 0.78 -0.03 -0.55 8.37 8.51 2wofA1 LEU 14 HA 0.08 -0.02 0.31 -0.75 4.35 3.97 2wofA1 LEU 14 HB2 -0.03 0.09 0.03 -0.04 1.64 1.70 2wofA1 LEU 14 HB3 0.06 0.05 -0.13 -0.04 1.64 1.58 2wofA1 LEU 14 HG 0.04 -0.04 -0.14 -0.04 1.64 1.46 2wofA1 LEU 14 HD13 0.29 -0.00 -0.11 -0.04 0.93 1.06 2wofA1 LEU 14 HD23 0.07 0.01 -0.08 -0.04 0.89 0.85 2wofA1 LYS 15 H -0.02 0.47 -0.21 -0.55 8.42 8.10 2wofA1 LYS 15 HA -0.00 0.15 0.37 -0.75 4.32 4.09 2wofA1 LYS 15 HB2 -0.03 0.08 0.20 -0.04 1.87 2.08 2wofA1 LYS 15 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.78 2wofA1 LYS 15 HG2 -0.00 -0.01 0.07 -0.04 1.46 1.49 2wofA1 LYS 15 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 2wofA1 LYS 15 HD2 -0.03 0.11 0.11 -0.04 1.69 1.84 2wofA1 LYS 15 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 2wofA1 LYS 15 HE2 0.02 -0.04 0.08 -0.04 2.99 3.01 2wofA1 LYS 15 HE3 0.00 -0.08 0.03 -0.04 2.99 2.90 2wofA1 GLU 16 H -0.00 0.50 -0.07 -0.55 8.60 8.48 2wofA1 GLU 16 HA -0.01 0.07 0.67 -0.75 4.29 4.27 2wofA1 GLU 16 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 2wofA1 GLU 16 HB3 0.01 -0.06 0.08 -0.04 1.99 1.99 2wofA1 GLU 16 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.29 2wofA1 GLU 16 HG3 -0.02 0.19 0.12 -0.04 2.34 2.59 2wofA1 PHE 17 H 0.12 0.40 -0.27 -0.55 8.34 8.04 2wofA1 PHE 17 HA -0.08 0.05 0.66 -0.75 4.62 4.49 2wofA1 PHE 17 HB2 -0.11 -0.06 0.08 -0.04 3.15 3.02 2wofA1 PHE 17 HB3 -0.15 0.12 0.17 -0.04 3.06 3.16 2wofA1 PHE 17 HD2 -0.31 0.01 -0.00 -0.04 7.28 6.94 2wofA1 PHE 17 HE2 -0.83 -0.02 -0.04 -0.04 7.38 6.45 2wofA1 PHE 17 HZ -0.21 0.01 -0.05 -0.04 7.32 7.02 2wofA1 GLY 18 H -0.06 0.26 -0.31 -0.55 8.43 7.77 2wofA1 GLY 18 HA2 -0.12 0.05 0.29 -0.51 4.01 3.71 2wofA1 GLY 18 HA3 -0.29 0.10 0.77 -0.51 4.01 4.07 2wofA1 ALA 19 H -0.06 0.39 0.06 -0.55 8.40 8.25 2wofA1 ALA 19 HA -0.05 0.20 0.71 -0.75 4.34 4.44 2wofA1 ALA 19 HB3 0.07 -0.04 -0.09 -0.04 1.41 1.30 2wofA1 ASP 20 H 0.04 0.79 0.42 -0.55 8.40 9.11 2wofA1 ASP 20 HA 0.03 0.08 0.79 -0.75 4.63 4.79 2wofA1 ASP 20 HB2 0.03 0.07 0.17 -0.04 2.71 2.93 2wofA1 ASP 20 HB3 0.04 -0.07 0.22 -0.04 2.70 2.85 2wofA1 VAL 21 H 0.06 0.21 0.16 -0.55 8.24 8.12 2wofA1 VAL 21 HA 0.13 0.23 1.05 -0.75 4.13 4.79 2wofA1 VAL 21 HB 0.09 -0.01 0.13 -0.04 2.12 2.29 2wofA1 VAL 21 HG13 0.19 -0.03 -0.21 -0.04 0.97 0.87 2wofA1 VAL 21 HG23 0.04 0.02 -0.18 -0.04 0.95 0.79 2wofA1 GLN 22 H 0.17 0.81 0.33 -0.55 8.47 9.24 2wofA1 GLN 22 HA 0.15 0.17 1.02 -0.75 4.36 4.95 2wofA1 GLN 22 HB2 0.07 -0.06 0.09 -0.04 2.15 2.22 2wofA1 GLN 22 HB3 0.07 -0.00 0.01 -0.04 2.02 2.05 2wofA1 GLN 22 HG2 0.06 0.02 -0.09 -0.04 2.40 2.35 2wofA1 GLN 22 HG3 0.06 -0.01 -0.26 -0.04 2.39 2.14 2wofA1 GLN 22 HE21 0.03 -0.03 -0.12 -0.04 6.97 6.82 2wofA1 GLN 22 HE22 0.01 0.03 -0.14 -0.04 7.69 7.55 2wofA1 TRP 23 H 0.24 0.23 0.18 -0.55 7.97 8.07 2wofA1 TRP 23 HA -0.24 0.27 1.06 -0.75 4.62 4.96 2wofA1 TRP 23 HB2 -0.23 0.01 -0.08 -0.04 3.23 2.88 2wofA1 TRP 23 HB3 -0.05 0.00 0.08 -0.04 3.23 3.23 2wofA1 TRP 23 HD1 -0.07 0.00 -0.09 -0.04 7.22 7.02 2wofA1 TRP 23 HE1 -0.08 -0.00 -0.09 -0.04 10.20 9.99 2wofA1 TRP 23 HE3 -2.20 0.03 -0.26 -0.04 7.59 5.12 2wofA1 TRP 23 HZ2 -0.10 0.03 -0.06 -0.04 7.44 7.26 2wofA1 TRP 23 HZ3 -0.52 0.08 -0.31 -0.04 7.13 6.33 2wofA1 TRP 23 HH2 -0.13 0.09 -0.10 -0.04 7.19 7.01 2wofA1 ASP 24 H -0.84 0.79 0.25 -0.55 8.40 8.06 2wofA1 ASP 24 HA -0.37 0.17 1.03 -0.75 4.63 4.71 2wofA1 ASP 24 HB2 -0.19 0.09 -0.02 -0.04 2.71 2.55 2wofA1 ASP 24 HB3 -0.36 0.07 0.22 -0.04 2.70 2.58 2wofA1 ASP 25 H -0.41 0.26 0.09 -0.55 8.40 7.78 2wofA1 ASP 25 HA -0.66 0.10 0.33 -0.75 4.63 3.64 2wofA1 ASP 25 HB2 0.07 0.04 0.07 -0.04 2.71 2.84 2wofA1 ASP 25 HB3 -0.04 0.00 0.05 -0.04 2.70 2.67 2wofA1 TYR 26 H -0.08 0.05 -0.10 -0.55 8.29 7.62 2wofA1 TYR 26 HA -0.10 0.12 0.51 -0.75 4.56 4.34 2wofA1 TYR 26 HB2 -0.09 0.00 0.10 -0.04 3.06 3.03 2wofA1 TYR 26 HB3 -0.13 -0.05 0.09 -0.04 2.98 2.85 2wofA1 TYR 26 HD2 -0.06 -0.02 -0.04 -0.04 7.15 6.99 2wofA1 TYR 26 HE2 -0.04 0.00 -0.03 -0.04 6.85 6.75 2wofA1 ALA 27 H -0.19 0.01 -0.23 -0.55 8.40 7.45 2wofA1 ALA 27 HA -0.30 0.18 0.54 -0.75 4.34 4.01 2wofA1 ALA 27 HB3 -0.13 -0.00 0.00 -0.04 1.41 1.24 2wofA1 GLN 28 H -0.47 0.07 -0.37 -0.55 8.47 7.15 2wofA1 GLN 28 HA -0.79 -0.05 0.30 -0.75 4.36 3.06 2wofA1 GLN 28 HB2 -0.06 0.15 0.13 -0.04 2.15 2.33 2wofA1 GLN 28 HB3 0.14 -0.07 0.22 -0.04 2.02 2.27 2wofA1 GLN 28 HG2 -0.09 0.13 -0.16 -0.04 2.40 2.24 2wofA1 GLN 28 HG3 0.01 -0.03 -0.04 -0.04 2.39 2.30 2wofA1 GLN 28 HE21 0.38 -0.11 0.03 -0.04 6.97 7.23 2wofA1 GLN 28 HE22 0.03 0.43 0.14 -0.04 7.69 8.25 2wofA1 LEU 29 H -0.91 0.36 0.08 -0.55 8.37 7.35 2wofA1 LEU 29 HA -0.00 0.22 0.91 -0.75 4.35 4.72 2wofA1 LEU 29 HB2 -0.11 0.13 -0.33 -0.04 1.64 1.29 2wofA1 LEU 29 HB3 -0.18 -0.13 -0.05 -0.04 1.64 1.24 2wofA1 LEU 29 HG 0.04 0.11 -0.34 -0.04 1.64 1.41 2wofA1 LEU 29 HD13 0.05 -0.00 -0.18 -0.04 0.93 0.76 2wofA1 LEU 29 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 2wofA1 PHE 30 H 0.35 0.69 0.33 -0.55 8.34 9.16 2wofA1 PHE 30 HA 0.26 0.28 1.08 -0.75 4.62 5.48 2wofA1 PHE 30 HB2 0.19 0.11 0.20 -0.04 3.15 3.61 2wofA1 PHE 30 HB3 0.17 -0.00 -0.09 -0.04 3.06 3.09 2wofA1 PHE 30 HD2 0.25 0.13 -0.10 -0.04 7.28 7.52 2wofA1 PHE 30 HE2 -0.10 -0.02 -0.13 -0.04 7.38 7.09 2wofA1 PHE 30 HZ -0.50 -0.04 -0.11 -0.04 7.32 6.63 2wofA1 THR 31 H 0.20 0.66 0.30 -0.55 8.28 8.89 2wofA1 THR 31 HA 0.02 0.39 1.04 -0.75 4.39 5.09 2wofA1 THR 31 HB 0.00 -0.07 0.11 -0.04 4.32 4.32 2wofA1 THR 31 HG23 -0.36 0.01 -0.14 -0.04 1.22 0.69 2wofA1 LEU 32 H -0.02 0.75 0.30 -0.55 8.37 8.85 2wofA1 LEU 32 HA 0.11 0.41 0.99 -0.75 4.35 5.11 2wofA1 LEU 32 HB2 0.12 -0.03 0.09 -0.04 1.64 1.78 2wofA1 LEU 32 HB3 0.37 0.02 -0.11 -0.04 1.64 1.88 2wofA1 LEU 32 HG 0.25 0.01 -0.12 -0.04 1.64 1.74 2wofA1 LEU 32 HD13 0.13 -0.02 -0.26 -0.04 0.93 0.74 2wofA1 LEU 32 HD23 0.27 -0.01 -0.16 -0.04 0.89 0.95 2wofA1 ILE 33 H 0.10 0.59 0.31 -0.55 8.25 8.69 2wofA1 ILE 33 HA 0.08 0.35 1.02 -0.75 4.18 4.87 2wofA1 ILE 33 HB 0.03 -0.06 0.17 -0.04 1.89 1.98 2wofA1 ILE 33 HG12 -0.29 0.05 -0.08 -0.04 1.49 1.13 2wofA1 ILE 33 HG13 -0.26 -0.14 -0.63 -0.04 1.21 0.13 2wofA1 ILE 33 HG23 0.11 0.02 -0.05 -0.04 0.93 0.97 2wofA1 ILE 33 HD13 -0.01 -0.00 -0.11 -0.04 0.88 0.71 2wofA1 LYS 34 H 0.24 0.56 0.18 -0.55 8.42 8.85 2wofA1 LYS 34 HA 0.05 0.10 0.35 -0.75 4.32 4.07 2wofA1 LYS 34 HB2 0.01 -0.05 -0.05 -0.04 1.87 1.74 2wofA1 LYS 34 HB3 0.10 -0.07 0.09 -0.04 1.79 1.86 2wofA1 LYS 34 HG2 -0.11 -0.04 -0.02 -0.04 1.46 1.25 2wofA1 LYS 34 HG3 -0.22 0.27 -0.18 -0.04 1.46 1.29 2wofA1 LYS 34 HD2 -1.27 -0.01 -0.18 -0.04 1.69 0.18 2wofA1 LYS 34 HD3 -0.40 -0.10 -0.07 -0.04 1.68 1.07 2wofA1 LYS 34 HE2 -0.28 -0.09 0.02 -0.04 2.99 2.59 2wofA1 LYS 34 HE3 -0.43 0.07 0.07 -0.04 2.99 2.65 2wofA1 ASP 35 H 0.07 0.21 0.13 -0.55 8.40 8.26 2wofA1 ASP 35 HA 0.12 0.23 0.48 -0.75 4.63 4.71 2wofA1 ASP 35 HB2 0.15 0.09 -0.07 -0.04 2.71 2.84 2wofA1 ASP 35 HB3 0.23 -0.05 0.28 -0.04 2.70 3.12 2wofA1 GLY 36 H 0.21 0.08 0.30 -0.55 8.43 8.48 2wofA1 GLY 36 HA2 0.08 0.14 0.49 -0.51 4.01 4.21 2wofA1 GLY 36 HA3 0.09 -0.07 0.40 -0.51 4.01 3.91 2wofA1 ALA 37 H 0.21 0.51 0.01 -0.55 8.40 8.58 2wofA1 ALA 37 HA 0.11 0.05 0.74 -0.75 4.34 4.49 2wofA1 ALA 37 HB3 0.23 0.00 0.10 -0.04 1.41 1.70 2wofA1 TYR 38 H 0.15 0.17 0.20 -0.55 8.29 8.27 2wofA1 TYR 38 HA 0.07 0.24 0.98 -0.75 4.56 5.09 2wofA1 TYR 38 HB2 0.04 0.12 -0.05 -0.04 3.06 3.13 2wofA1 TYR 38 HB3 0.02 0.03 0.25 -0.04 2.98 3.24 2wofA1 TYR 38 HD2 0.04 0.02 -0.18 -0.04 7.15 6.99 2wofA1 TYR 38 HE2 0.04 -0.02 -0.12 -0.04 6.85 6.70 2wofA1 VAL 39 H -0.11 0.78 0.30 -0.55 8.24 8.66 2wofA1 VAL 39 HA -0.01 0.33 1.03 -0.75 4.13 4.74 2wofA1 VAL 39 HB -0.07 -0.05 0.12 -0.04 2.12 2.08 2wofA1 VAL 39 HG13 -0.08 -0.00 -0.20 -0.04 0.97 0.65 2wofA1 VAL 39 HG23 -0.45 -0.02 -0.16 -0.04 0.95 0.28 2wofA1 LYS 40 H 0.05 0.62 0.42 -0.55 8.42 8.95 2wofA1 LYS 40 HA 0.09 0.40 1.12 -0.75 4.32 5.17 2wofA1 LYS 40 HB2 0.08 -0.06 0.16 -0.04 1.87 2.02 2wofA1 LYS 40 HB3 0.08 -0.00 -0.00 -0.04 1.79 1.83 2wofA1 LYS 40 HG2 0.10 0.06 -0.00 -0.04 1.46 1.57 2wofA1 LYS 40 HG3 0.17 -0.03 -0.30 -0.04 1.46 1.26 2wofA1 LYS 40 HD2 0.09 -0.01 -0.06 -0.04 1.69 1.67 2wofA1 LYS 40 HD3 0.19 -0.01 -0.09 -0.04 1.68 1.73 2wofA1 LYS 40 HE2 0.21 0.03 -0.09 -0.04 2.99 3.10 2wofA1 LYS 40 HE3 0.10 -0.03 -0.05 -0.04 2.99 2.98 2wofA1 VAL 41 H 0.19 0.66 0.29 -0.55 8.24 8.84 2wofA1 VAL 41 HA 0.14 0.12 0.89 -0.75 4.13 4.51 2wofA1 VAL 41 HB 0.18 0.03 -0.23 -0.04 2.12 2.05 2wofA1 VAL 41 HG13 0.26 -0.01 -0.07 -0.04 0.97 1.10 2wofA1 VAL 41 HG23 0.20 0.03 -0.07 -0.04 0.95 1.07 2wofA1 LYS 42 H 0.13 0.21 0.22 -0.55 8.42 8.42 2wofA1 LYS 42 HA 0.22 0.25 0.99 -0.75 4.32 5.03 2wofA1 LYS 42 HB2 0.09 -0.09 0.18 -0.04 1.87 2.01 2wofA1 LYS 42 HB3 0.10 0.15 0.13 -0.04 1.79 2.13 2wofA1 LYS 42 HG2 0.04 0.22 0.06 -0.04 1.46 1.74 2wofA1 LYS 42 HG3 0.07 -0.14 -0.01 -0.04 1.46 1.33 2wofA1 LYS 42 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2wofA1 LYS 42 HD3 0.04 -0.06 0.04 -0.04 1.68 1.65 2wofA1 LYS 42 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.92 2wofA1 LYS 42 HE3 0.03 -0.04 0.03 -0.04 2.99 2.97 2wofA1 PRO 43 HA 0.16 0.04 0.58 -0.51 4.44 4.71 2wofA1 PRO 43 HB2 0.15 0.03 0.05 -0.04 2.28 2.47 2wofA1 PRO 43 HB3 0.13 -0.06 -0.01 -0.04 2.02 2.05 2wofA1 PRO 43 HG2 0.32 0.02 0.00 -0.04 2.03 2.32 2wofA1 PRO 43 HG3 0.39 -0.03 -0.03 -0.04 2.03 2.32 2wofA1 PRO 43 HD2 0.30 0.27 0.27 -0.04 3.68 4.47 2wofA1 PRO 43 HD3 0.50 0.12 0.19 -0.04 3.65 4.42 2wofA1 GLY 44 H 0.08 0.61 0.32 -0.55 8.43 8.90 2wofA1 GLY 44 HA2 0.05 -0.01 0.36 -0.51 4.01 3.90 2wofA1 GLY 44 HA3 0.06 0.05 0.45 -0.51 4.01 4.06 2wofA1 ALA 45 H 0.09 0.42 -0.31 -0.55 8.40 8.06 2wofA1 ALA 45 HA 0.05 0.07 0.58 -0.75 4.34 4.29 2wofA1 ALA 45 HB3 0.07 -0.00 0.18 -0.04 1.41 1.62 2wofA1 GLN 46 H 0.04 0.12 0.23 -0.55 8.47 8.31 2wofA1 GLN 46 HA 0.04 0.15 0.64 -0.75 4.36 4.44 2wofA1 GLN 46 HB2 0.03 -0.03 0.15 -0.04 2.15 2.25 2wofA1 GLN 46 HB3 0.02 0.00 0.16 -0.04 2.02 2.16 2wofA1 GLN 46 HG2 0.03 0.04 0.06 -0.04 2.40 2.49 2wofA1 GLN 46 HG3 0.03 0.04 0.04 -0.04 2.39 2.46 2wofA1 GLN 46 HE21 0.01 -0.03 0.04 -0.04 6.97 6.95 2wofA1 GLN 46 HE22 0.02 0.03 0.04 -0.04 7.69 7.74 2wofA1 THR 47 H 0.04 0.07 -0.16 -0.55 8.28 7.68 2wofA1 THR 47 HA 0.03 0.27 1.02 -0.75 4.39 4.95 2wofA1 THR 47 HB 0.02 0.05 0.07 -0.04 4.32 4.41 2wofA1 THR 47 HG23 0.02 -0.04 -0.23 -0.04 1.22 0.94 2wofA1 ALA 48 H 0.02 0.60 0.37 -0.55 8.40 8.84 2wofA1 ALA 48 HA 0.06 0.12 0.82 -0.75 4.34 4.59 2wofA1 ALA 48 HB3 0.03 0.01 0.02 -0.04 1.41 1.44 2wofA1 ILE 49 H 0.03 0.63 0.38 -0.55 8.25 8.74 2wofA1 ILE 49 HA 0.01 0.35 0.87 -0.75 4.18 4.66 2wofA1 ILE 49 HB 0.06 -0.11 0.18 -0.04 1.89 1.98 2wofA1 ILE 49 HG12 0.03 -0.10 -0.50 -0.04 1.49 0.88 2wofA1 ILE 49 HG13 0.04 -0.03 -0.11 -0.04 1.21 1.08 2wofA1 ILE 49 HG23 0.04 -0.00 -0.30 -0.04 0.93 0.63 2wofA1 ILE 49 HD13 0.02 0.02 -0.22 -0.04 0.88 0.66 2wofA1 VAL 50 H -0.01 0.82 0.21 -0.55 8.24 8.71 2wofA1 VAL 50 HA -0.02 0.12 0.84 -0.75 4.13 4.31 2wofA1 VAL 50 HB -0.04 0.05 0.07 -0.04 2.12 2.16 2wofA1 VAL 50 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.70 2wofA1 VAL 50 HG23 -0.14 0.02 -0.13 -0.04 0.95 0.66 2wofA1 ASN 51 H 0.07 0.53 0.25 -0.55 8.53 8.84 2wofA1 ASN 51 HA 0.05 0.29 0.44 -0.75 4.76 4.79 2wofA1 ASN 51 HB2 0.01 0.18 -0.12 -0.04 2.88 2.91 2wofA1 ASN 51 HB3 0.01 0.16 0.07 -0.04 2.79 2.99 2wofA1 ASN 51 HD21 0.05 0.22 0.15 -0.04 7.03 7.41 2wofA1 ASN 51 HD22 0.02 0.00 0.17 -0.04 7.74 7.89 2wofA1 GLY 52 H 0.04 0.06 -0.16 -0.55 8.43 7.82 2wofA1 GLY 52 HA2 0.01 -0.08 0.27 -0.51 4.01 3.71 2wofA1 GLY 52 HA3 -0.00 0.10 0.60 -0.51 4.01 4.20 2wofA1 GLN 53 H 0.01 0.53 -0.38 -0.55 8.47 8.09 2wofA1 GLN 53 HA 0.00 0.13 0.79 -0.75 4.36 4.53 2wofA1 GLN 53 HB2 -0.00 0.14 0.14 -0.04 2.15 2.39 2wofA1 GLN 53 HB3 -0.00 0.00 0.02 -0.04 2.02 1.99 2wofA1 GLN 53 HG2 -0.00 0.14 -0.05 -0.04 2.40 2.45 2wofA1 GLN 53 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.36 2wofA1 GLN 53 HE21 -0.00 -0.08 -0.01 -0.04 6.97 6.84 2wofA1 GLN 53 HE22 -0.00 0.05 -0.08 -0.04 7.69 7.62 2wofA1 PRO 54 HA 0.00 0.22 0.64 -0.51 4.44 4.79 2wofA1 PRO 54 HB2 0.00 -0.02 0.02 -0.04 2.28 2.24 2wofA1 PRO 54 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 2wofA1 PRO 54 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 2wofA1 PRO 54 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 2wofA1 PRO 54 HD2 0.00 0.10 0.25 -0.04 3.68 3.99 2wofA1 PRO 54 HD3 0.00 0.25 0.35 -0.04 3.65 4.21 2wofA1 LEU 55 H 0.00 0.45 0.34 -0.55 8.37 8.61 2wofA1 LEU 55 HA -0.01 0.15 0.89 -0.75 4.35 4.61 2wofA1 LEU 55 HB2 -0.04 0.08 -0.14 -0.04 1.64 1.50 2wofA1 LEU 55 HB3 -0.04 -0.13 0.01 -0.04 1.64 1.45 2wofA1 LEU 55 HG -0.04 0.16 -0.34 -0.04 1.64 1.39 2wofA1 LEU 55 HD13 -0.04 -0.01 0.07 -0.04 0.93 0.92 2wofA1 LEU 55 HD23 -0.12 -0.02 -0.11 -0.04 0.89 0.59 2wofA1 ALA 56 H -0.00 0.14 0.12 -0.55 8.40 8.11 2wofA1 ALA 56 HA 0.01 0.14 0.75 -0.75 4.34 4.49 2wofA1 ALA 56 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 2wofA1 LEU 57 H 0.03 0.68 0.33 -0.55 8.37 8.86 2wofA1 LEU 57 HA 0.02 0.10 0.82 -0.75 4.35 4.54 2wofA1 LEU 57 HB2 0.06 0.11 -0.20 -0.04 1.64 1.58 2wofA1 LEU 57 HB3 0.09 -0.05 -0.22 -0.04 1.64 1.42 2wofA1 LEU 57 HG 0.04 0.04 -0.32 -0.04 1.64 1.36 2wofA1 LEU 57 HD13 0.13 0.02 -0.26 -0.04 0.93 0.79 2wofA1 LEU 57 HD23 0.04 0.00 -0.16 -0.04 0.89 0.73 2wofA1 GLN 58 H 0.03 0.11 0.08 -0.55 8.47 8.15 2wofA1 GLN 58 HA 0.02 0.11 0.57 -0.75 4.36 4.30 2wofA1 GLN 58 HB2 0.04 -0.10 0.10 -0.04 2.15 2.15 2wofA1 GLN 58 HB3 0.03 0.01 -0.01 -0.04 2.02 2.00 2wofA1 GLN 58 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 2wofA1 GLN 58 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 2wofA1 GLN 58 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2wofA1 GLN 58 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 2wofA1 VAL 59 H 0.07 0.05 -0.06 -0.55 8.24 7.74 2wofA1 VAL 59 HA 0.04 0.28 0.89 -0.75 4.13 4.59 2wofA1 VAL 59 HB 0.07 -0.17 0.11 -0.04 2.12 2.09 2wofA1 VAL 59 HG13 0.04 0.09 -0.09 -0.04 0.97 0.96 2wofA1 VAL 59 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.77 2wofA1 PRO 60 HA 0.08 0.13 0.46 -0.51 4.44 4.60 2wofA1 PRO 60 HB2 0.04 -0.05 -0.10 -0.04 2.28 2.12 2wofA1 PRO 60 HB3 0.06 0.02 -0.12 -0.04 2.02 1.93 2wofA1 PRO 60 HG2 0.03 0.01 -0.05 -0.04 2.03 1.98 2wofA1 PRO 60 HG3 0.04 0.13 -0.16 -0.04 2.03 2.01 2wofA1 PRO 60 HD2 0.03 0.05 0.15 -0.04 3.68 3.87 2wofA1 PRO 60 HD3 0.04 0.26 -0.05 -0.04 3.65 3.86 2wofA1 VAL 61 H 0.08 0.18 0.17 -0.55 8.24 8.12 2wofA1 VAL 61 HA -0.06 0.16 0.74 -0.75 4.13 4.22 2wofA1 VAL 61 HB 0.08 -0.03 0.07 -0.04 2.12 2.20 2wofA1 VAL 61 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.66 2wofA1 VAL 61 HG23 -0.10 0.01 -0.02 -0.04 0.95 0.80 2wofA1 VAL 62 H 0.04 0.52 0.30 -0.55 8.24 8.55 2wofA1 VAL 62 HA 0.05 0.14 0.94 -0.75 4.13 4.51 2wofA1 VAL 62 HB 0.01 0.02 0.00 -0.04 2.12 2.11 2wofA1 VAL 62 HG13 0.02 0.06 -0.16 -0.04 0.97 0.85 2wofA1 VAL 62 HG23 0.04 0.00 -0.08 -0.04 0.95 0.86 2wofA1 MET 63 H 0.05 0.19 0.10 -0.55 8.47 8.25 2wofA1 MET 63 HA 0.08 0.21 0.73 -0.75 4.52 4.79 2wofA1 MET 63 HB2 0.03 0.01 0.15 -0.04 2.15 2.29 2wofA1 MET 63 HB3 0.00 -0.06 -0.06 -0.04 2.03 1.87 2wofA1 MET 63 HG2 0.04 -0.03 -0.11 -0.04 2.63 2.49 2wofA1 MET 63 HG3 -0.03 0.04 -0.07 -0.04 2.56 2.45 2wofA1 MET 63 HE3 -0.45 0.01 -0.23 -0.04 2.10 1.39 2wofA1 LYS 64 H 0.25 0.83 0.24 -0.55 8.42 9.19 2wofA1 LYS 64 HA 0.00 0.16 0.99 -0.75 4.32 4.71 2wofA1 LYS 64 HB2 -0.11 0.01 0.03 -0.04 1.87 1.77 2wofA1 LYS 64 HB3 -0.11 0.00 -0.07 -0.04 1.79 1.57 2wofA1 LYS 64 HG2 -0.15 0.02 -0.05 -0.04 1.46 1.25 2wofA1 LYS 64 HG3 -0.15 -0.04 -0.37 -0.04 1.46 0.86 2wofA1 LYS 64 HD2 -1.06 -0.00 -0.11 -0.04 1.69 0.48 2wofA1 LYS 64 HD3 -0.45 -0.00 -0.07 -0.04 1.68 1.12 2wofA1 LYS 64 HE2 -0.22 0.00 -0.07 -0.04 2.99 2.66 2wofA1 LYS 64 HE3 -0.25 -0.01 -0.12 -0.04 2.99 2.57 2wofA1 ASP 65 H 0.01 0.19 0.07 -0.55 8.40 8.12 2wofA1 ASP 65 HA 0.02 0.04 0.32 -0.75 4.63 4.25 2wofA1 ASP 65 HB2 0.02 -0.02 -0.07 -0.04 2.71 2.61 2wofA1 ASP 65 HB3 0.08 0.20 0.02 -0.04 2.70 2.96 2wofA1 ASN 66 H 0.01 0.05 -0.15 -0.55 8.53 7.90 2wofA1 ASN 66 HA -0.05 -0.01 0.15 -0.75 4.76 4.10 2wofA1 ASN 66 HB2 -0.01 0.13 -0.22 -0.04 2.88 2.74 2wofA1 ASN 66 HB3 -0.05 0.00 0.18 -0.04 2.79 2.88 2wofA1 ASN 66 HD21 0.01 0.02 -0.04 -0.04 7.03 6.97 2wofA1 ASN 66 HD22 0.01 0.02 -0.16 -0.04 7.74 7.56 2wofA1 LYS 67 H 0.07 0.42 -0.73 -0.55 8.42 7.63 2wofA1 LYS 67 HA -0.09 0.16 0.78 -0.75 4.32 4.42 2wofA1 LYS 67 HB2 0.10 0.07 0.02 -0.04 1.87 2.01 2wofA1 LYS 67 HB3 -0.15 -0.13 0.15 -0.04 1.79 1.61 2wofA1 LYS 67 HG2 -0.05 -0.05 0.02 -0.04 1.46 1.34 2wofA1 LYS 67 HG3 0.00 0.11 -0.29 -0.04 1.46 1.25 2wofA1 LYS 67 HD2 0.14 0.01 0.01 -0.04 1.69 1.82 2wofA1 LYS 67 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2wofA1 LYS 67 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 2wofA1 LYS 67 HE3 0.04 0.26 0.05 -0.04 2.99 3.30 2wofA1 ALA 68 H -0.19 0.09 0.19 -0.55 8.40 7.95 2wofA1 ALA 68 HA 0.04 0.26 0.73 -0.75 4.34 4.61 2wofA1 ALA 68 HB3 -0.21 -0.00 -0.01 -0.04 1.41 1.14 2wofA1 TRP 69 H 0.16 0.80 0.43 -0.55 7.97 8.81 2wofA1 TRP 69 HA -0.14 0.10 1.04 -0.75 4.62 4.87 2wofA1 TRP 69 HB2 -0.08 0.02 0.08 -0.04 3.23 3.21 2wofA1 TRP 69 HB3 -0.08 0.03 -0.02 -0.04 3.23 3.12 2wofA1 TRP 69 HD1 -0.07 0.00 -0.35 -0.04 7.22 6.76 2wofA1 TRP 69 HE1 -0.05 0.09 -0.12 -0.04 10.20 10.08 2wofA1 TRP 69 HE3 -0.05 0.03 -0.48 -0.04 7.59 7.05 2wofA1 TRP 69 HZ2 -0.04 0.01 -0.05 -0.04 7.44 7.32 2wofA1 TRP 69 HZ3 -0.03 0.11 -0.08 -0.04 7.13 7.09 2wofA1 TRP 69 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.10 2wofA1 VAL 70 H -0.06 0.77 0.32 -0.55 8.24 8.71 2wofA1 VAL 70 HA -0.14 0.19 0.94 -0.75 4.13 4.36 2wofA1 VAL 70 HB -0.52 -0.00 0.07 -0.04 2.12 1.62 2wofA1 VAL 70 HG13 -0.87 -0.02 -0.18 -0.04 0.97 -0.14 2wofA1 VAL 70 HG23 -0.22 0.03 -0.18 -0.04 0.95 0.54 2wofA1 SER 71 H 0.03 0.21 0.11 -0.55 8.46 8.27 2wofA1 SER 71 HA 0.06 0.17 0.57 -0.75 4.49 4.54 2wofA1 SER 71 HB2 0.08 0.15 0.14 -0.04 3.95 4.28 2wofA1 SER 71 HB3 0.16 -0.04 0.08 -0.04 3.93 4.08 2wofA1 ASP 72 H 0.05 0.29 0.16 -0.55 8.40 8.36 2wofA1 ASP 72 HA 0.04 0.11 0.44 -0.75 4.63 4.47 2wofA1 ASP 72 HB2 0.03 0.01 0.10 -0.04 2.71 2.80 2wofA1 ASP 72 HB3 0.04 0.14 0.08 -0.04 2.70 2.91 2wofA1 THR 73 H 0.07 0.01 -0.57 -0.55 8.28 7.24 2wofA1 THR 73 HA 0.02 0.19 0.63 -0.75 4.39 4.48 2wofA1 THR 73 HB 0.04 -0.03 -0.03 -0.04 4.32 4.25 2wofA1 THR 73 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.09 2wofA1 PHE 74 H 0.18 0.44 -0.34 -0.55 8.34 8.06 2wofA1 PHE 74 HA -0.01 0.06 0.18 -0.75 4.62 4.10 2wofA1 PHE 74 HB2 -0.01 -0.03 0.06 -0.04 3.15 3.13 2wofA1 PHE 74 HB3 -0.03 0.04 0.03 -0.04 3.06 3.06 2wofA1 PHE 74 HD2 0.00 0.00 -0.13 -0.04 7.28 7.12 2wofA1 PHE 74 HE2 0.05 0.03 -0.12 -0.04 7.38 7.30 2wofA1 PHE 74 HZ -0.02 0.03 -0.13 -0.04 7.32 7.15 2wofA1 ILE 75 H 0.11 0.16 -0.14 -0.55 8.25 7.83 2wofA1 ILE 75 HA 0.02 0.06 0.32 -0.75 4.18 3.82 2wofA1 ILE 75 HB -0.21 -0.01 0.03 -0.04 1.89 1.65 2wofA1 ILE 75 HG12 0.09 -0.05 -0.07 -0.04 1.49 1.41 2wofA1 ILE 75 HG13 -0.03 0.00 -0.05 -0.04 1.21 1.09 2wofA1 ILE 75 HG23 -1.14 0.03 -0.16 -0.04 0.93 -0.38 2wofA1 ILE 75 HD13 -0.44 0.03 -0.13 -0.04 0.88 0.30 2wofA1 ASN 76 H -0.09 0.09 -0.27 -0.55 8.53 7.72 2wofA1 ASN 76 HA -0.06 0.05 0.40 -0.75 4.76 4.39 2wofA1 ASN 76 HB2 -0.04 0.01 0.04 -0.04 2.88 2.85 2wofA1 ASN 76 HB3 -0.03 -0.00 0.04 -0.04 2.79 2.75 2wofA1 ASN 76 HD21 -0.01 0.06 -0.07 -0.04 7.03 6.96 2wofA1 ASN 76 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.66 2wofA1 ASP 77 H -0.06 0.54 -0.15 -0.55 8.40 8.18 2wofA1 ASP 77 HA -0.05 0.05 0.22 -0.75 4.63 4.09 2wofA1 ASP 77 HB2 -0.11 -0.01 0.07 -0.04 2.71 2.61 2wofA1 ASP 77 HB3 -0.07 -0.00 -0.01 -0.04 2.70 2.57 2wofA1 VAL 78 H -0.27 0.53 -0.25 -0.55 8.24 7.70 2wofA1 VAL 78 HA -0.26 0.12 0.56 -0.75 4.13 3.80 2wofA1 VAL 78 HB -0.69 0.03 0.10 -0.04 2.12 1.52 2wofA1 VAL 78 HG13 -0.62 -0.01 -0.20 -0.04 0.97 0.09 2wofA1 VAL 78 HG23 -0.79 -0.02 -0.08 -0.04 0.95 0.03 2wofA1 PHE 79 H 0.03 0.65 0.17 -0.55 8.34 8.64 2wofA1 PHE 79 HA -0.01 0.03 0.39 -0.75 4.62 4.28 2wofA1 PHE 79 HB2 -0.17 0.13 0.08 -0.04 3.15 3.14 2wofA1 PHE 79 HB3 0.12 -0.01 0.02 -0.04 3.06 3.15 2wofA1 PHE 79 HD2 -0.04 0.03 0.06 -0.04 7.28 7.28 2wofA1 PHE 79 HE2 0.11 -0.03 -0.14 -0.04 7.38 7.28 2wofA1 PHE 79 HZ 0.14 -0.03 -0.20 -0.04 7.32 7.19 2wofA1 GLN 80 H 0.03 0.45 -0.13 -0.55 8.47 8.27 2wofA1 GLN 80 HA 0.07 0.12 0.79 -0.75 4.36 4.58 2wofA1 GLN 80 HB2 0.01 0.09 0.17 -0.04 2.15 2.38 2wofA1 GLN 80 HB3 0.02 -0.02 0.17 -0.04 2.02 2.14 2wofA1 GLN 80 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 2wofA1 GLN 80 HG3 0.07 0.06 -0.04 -0.04 2.39 2.44 2wofA1 GLN 80 HE21 0.07 -0.02 -0.10 -0.04 6.97 6.88 2wofA1 GLN 80 HE22 0.16 0.05 -0.12 -0.04 7.69 7.74 2wofA1 SER 81 H -0.03 0.22 -0.59 -0.55 8.46 7.51 2wofA1 SER 81 HA -0.02 0.11 0.48 -0.75 4.49 4.30 2wofA1 SER 81 HB2 -0.04 -0.07 0.13 -0.04 3.95 3.93 2wofA1 SER 81 HB3 -0.08 0.51 0.28 -0.04 3.93 4.61 2wofA1 GLY 82 H 0.02 0.09 -0.34 -0.55 8.43 7.65 2wofA1 GLY 82 HA2 0.03 0.05 0.26 -0.51 4.01 3.84 2wofA1 GLY 82 HA3 0.01 0.18 0.79 -0.51 4.01 4.49 2wofA1 LEU 83 H -0.01 0.03 -0.23 -0.55 8.37 7.61 2wofA1 LEU 83 HA 0.00 0.19 0.51 -0.75 4.35 4.29 2wofA1 LEU 83 HB2 -0.03 -0.05 0.02 -0.04 1.64 1.53 2wofA1 LEU 83 HB3 -0.01 0.12 0.06 -0.04 1.64 1.77 2wofA1 LEU 83 HG -0.02 -0.02 -0.13 -0.04 1.64 1.44 2wofA1 LEU 83 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 2wofA1 LEU 83 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2wofA1 ASP 84 H 0.02 0.03 -0.08 -0.55 8.40 7.82 2wofA1 ASP 84 HA 0.04 0.16 0.82 -0.75 4.63 4.89 2wofA1 ASP 84 HB2 0.07 -0.03 0.09 -0.04 2.71 2.80 2wofA1 ASP 84 HB3 0.10 0.08 0.19 -0.04 2.70 3.03 2wofA1 GLN 85 H 0.02 0.26 0.04 -0.55 8.47 8.24 2wofA1 GLN 85 HA 0.04 0.25 0.54 -0.75 4.36 4.44 2wofA1 GLN 85 HB2 0.01 0.06 0.07 -0.04 2.15 2.24 2wofA1 GLN 85 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 2wofA1 GLN 85 HG2 0.01 -0.07 0.01 -0.04 2.40 2.32 2wofA1 GLN 85 HG3 0.02 0.14 -0.12 -0.04 2.39 2.38 2wofA1 GLN 85 HE21 0.00 -0.08 0.01 -0.04 6.97 6.87 2wofA1 GLN 85 HE22 0.01 0.42 0.05 -0.04 7.69 8.13 2wofA1 THR 86 H 0.04 0.02 -0.30 -0.55 8.28 7.49 2wofA1 THR 86 HA -0.13 0.22 0.46 -0.75 4.39 4.20 2wofA1 THR 86 HB 0.04 -0.03 0.08 -0.04 4.32 4.37 2wofA1 THR 86 HG23 -0.32 0.01 -0.02 -0.04 1.22 0.85 2wofA1 PHE 87 H 0.20 0.13 -0.11 -0.55 8.34 8.00 2wofA1 PHE 87 HA 0.04 0.33 0.92 -0.75 4.62 5.16 2wofA1 PHE 87 HB2 0.05 -0.04 0.14 -0.04 3.15 3.26 2wofA1 PHE 87 HB3 0.03 0.02 0.07 -0.04 3.06 3.14 2wofA1 PHE 87 HD2 0.04 0.04 0.05 -0.04 7.28 7.38 2wofA1 PHE 87 HE2 0.05 -0.03 0.00 -0.04 7.38 7.36 2wofA1 PHE 87 HZ 0.06 -0.02 -0.07 -0.04 7.32 7.24 2wofA1 GLN 88 H 0.10 0.43 0.17 -0.55 8.47 8.63 2wofA1 GLN 88 HA 0.08 0.20 0.87 -0.75 4.36 4.75 2wofA1 GLN 88 HB2 0.04 -0.06 -0.05 -0.04 2.15 2.04 2wofA1 GLN 88 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 2wofA1 GLN 88 HG2 0.03 0.06 -0.24 -0.04 2.40 2.20 2wofA1 GLN 88 HG3 0.02 -0.03 -0.06 -0.04 2.39 2.28 2wofA1 GLN 88 HE21 0.03 0.02 0.05 -0.04 6.97 7.02 2wofA1 GLN 88 HE22 0.03 -0.09 0.09 -0.04 7.69 7.68 2wofA1 VAL 89 H 0.05 0.14 0.13 -0.55 8.24 8.01 2wofA1 VAL 89 HA 0.06 0.05 0.51 -0.75 4.13 3.99 2wofA1 VAL 89 HB 0.04 0.02 -0.02 -0.04 2.12 2.12 2wofA1 VAL 89 HG13 0.04 0.01 0.03 -0.04 0.97 1.01 2wofA1 VAL 89 HG23 0.03 -0.01 -0.08 -0.04 0.95 0.85 2wofA1 GLU 90 H 0.05 0.15 0.15 -0.55 8.60 8.41 2wofA1 GLU 90 HA 0.06 0.17 0.77 -0.75 4.29 4.54 2wofA1 GLU 90 HB2 0.07 0.00 -0.18 -0.04 2.09 1.94 2wofA1 GLU 90 HB3 0.06 -0.02 0.13 -0.04 1.99 2.12 2wofA1 GLU 90 HG2 0.09 -0.04 -0.64 -0.04 2.34 1.71 2wofA1 GLU 90 HG3 0.12 0.10 -0.08 -0.04 2.34 2.43 2wofA1 LYS 91 H 0.06 0.19 0.09 -0.55 8.42 8.20 2wofA1 LYS 91 HA 0.04 0.10 0.41 -0.75 4.32 4.11 2wofA1 LYS 91 HB2 0.04 0.02 0.08 -0.04 1.87 1.96 2wofA1 LYS 91 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 2wofA1 LYS 91 HG2 0.03 -0.00 -0.08 -0.04 1.46 1.36 2wofA1 LYS 91 HG3 0.03 0.02 -0.14 -0.04 1.46 1.33 2wofA1 LYS 91 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 2wofA1 LYS 91 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2wofA1 LYS 91 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2wofA1 LYS 91 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2wofA1 ARG 92 H 0.09 0.04 -0.07 -0.55 8.46 7.96 2wofA1 ARG 92 HA 0.08 0.24 0.87 -0.75 4.34 4.78 2wofA1 ARG 92 HB2 0.15 -0.04 0.12 -0.04 1.90 2.08 2wofA1 ARG 92 HB3 0.23 0.08 -0.01 -0.04 1.80 2.06 2wofA1 ARG 92 HG2 0.07 0.06 -0.06 -0.04 1.67 1.70 2wofA1 ARG 92 HG3 0.06 -0.11 -0.31 -0.04 1.67 1.27 2wofA1 ARG 92 HD2 0.07 0.07 -0.02 -0.04 3.22 3.30 2wofA1 ARG 92 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 2wofA1 PRO 93 HA 0.07 -0.06 0.41 -0.51 4.44 4.35 2wofA1 PRO 93 HB2 -0.03 0.10 -0.10 -0.04 2.28 2.22 2wofA1 PRO 93 HB3 0.02 -0.01 0.05 -0.04 2.02 2.03 2wofA1 PRO 93 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 2wofA1 PRO 93 HG3 0.01 0.02 0.04 -0.04 2.03 2.05 2wofA1 PRO 93 HD2 0.05 0.14 0.20 -0.04 3.68 4.03 2wofA1 PRO 93 HD3 0.04 0.19 -0.11 -0.04 3.65 3.74 2wofA1 HIS 94 H 0.13 0.03 0.21 -0.55 8.41 8.24 2wofA1 HIS 94 HA -0.85 0.17 0.42 -0.75 4.63 3.62 2wofA1 HIS 94 HB2 0.06 0.08 0.16 -0.04 3.26 3.53 2wofA1 HIS 94 HB3 -0.06 -0.11 0.11 -0.04 3.20 3.09 2wofA1 HIS 94 HD2 0.17 0.08 -0.02 -0.04 6.97 7.15 2wofA1 HIS 94 HE1 -0.45 0.01 -0.08 -0.04 7.75 7.18 2wofA1 PRO 95 HA -0.19 0.15 0.44 -0.51 4.44 4.33 2wofA1 PRO 95 HB2 -0.18 -0.01 0.02 -0.04 2.28 2.07 2wofA1 PRO 95 HB3 -0.31 0.03 0.12 -0.04 2.02 1.82 2wofA1 PRO 95 HG2 -0.39 -0.01 0.00 -0.04 2.03 1.59 2wofA1 PRO 95 HG3 -0.44 0.07 0.07 -0.04 2.03 1.69 2wofA1 PRO 95 HD2 -1.63 0.07 0.20 -0.04 3.68 2.28 2wofA1 PRO 95 HD3 -1.90 0.24 0.20 -0.04 3.65 2.16 2wofA1 LEU 96 H 0.20 0.06 -0.26 -0.55 8.37 7.83 2wofA1 LEU 96 HA -0.08 0.22 0.75 -0.75 4.35 4.48 2wofA1 LEU 96 HB2 -0.60 -0.03 -0.08 -0.04 1.64 0.90 2wofA1 LEU 96 HB3 -0.18 0.01 0.02 -0.04 1.64 1.45 2wofA1 LEU 96 HG -0.10 -0.06 -0.14 -0.04 1.64 1.29 2wofA1 LEU 96 HD13 -0.33 -0.00 -0.07 -0.04 0.93 0.49 2wofA1 LEU 96 HD23 -0.07 0.04 -0.05 -0.04 0.89 0.76 2wofA1 ASN 97 H -0.01 0.25 -0.34 -0.55 8.53 7.88 2wofA1 ASN 97 HA 0.15 -0.05 0.44 -0.75 4.76 4.55 2wofA1 ASN 97 HB2 0.01 0.16 0.07 -0.04 2.88 3.07 2wofA1 ASN 97 HB3 0.02 0.05 -0.05 -0.04 2.79 2.76 2wofA1 ASN 97 HD21 0.07 -0.12 0.11 -0.04 7.03 7.04 2wofA1 ASN 97 HD22 0.03 0.04 0.03 -0.04 7.74 7.79 2wofA1 ALA 98 H -0.00 0.02 0.21 -0.55 8.40 8.08 2wofA1 ALA 98 HA -0.02 0.04 0.34 -0.75 4.34 3.94 2wofA1 ALA 98 HB3 -0.04 -0.01 0.24 -0.04 1.41 1.56 2wofA1 LEU 99 H -0.02 -0.01 0.20 -0.55 8.37 7.99 2wofA1 LEU 99 HA -0.02 0.01 0.49 -0.75 4.35 4.08 2wofA1 LEU 99 HB2 -0.02 0.03 0.06 -0.04 1.64 1.67 2wofA1 LEU 99 HB3 -0.02 -0.01 -0.13 -0.04 1.64 1.44 2wofA1 LEU 99 HG -0.01 -0.11 0.04 -0.04 1.64 1.51 2wofA1 LEU 99 HD13 -0.01 0.06 -0.35 -0.04 0.93 0.59 2wofA1 LEU 99 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.77 2wofA1 THR 100 H -0.02 0.03 0.16 -0.55 8.28 7.91 2wofA1 THR 100 HA -0.02 0.24 0.60 -0.75 4.39 4.46 2wofA1 THR 100 HB -0.01 -0.03 0.16 -0.04 4.32 4.40 2wofA1 THR 100 HG23 -0.01 0.06 0.04 -0.04 1.22 1.27 2wofA1 ALA 101 H -0.02 0.22 0.12 -0.55 8.40 8.18 2wofA1 ALA 101 HA -0.03 0.11 0.31 -0.75 4.34 3.99 2wofA1 ALA 101 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 2wofA1 ASP 102 H -0.02 0.08 -0.17 -0.55 8.40 7.74 2wofA1 ASP 102 HA -0.02 0.13 0.43 -0.75 4.63 4.41 2wofA1 ASP 102 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.68 2wofA1 ASP 102 HB3 -0.01 0.07 -0.05 -0.04 2.70 2.67 2wofA1 GLU 103 H -0.02 0.04 -0.26 -0.55 8.60 7.81 2wofA1 GLU 103 HA -0.02 0.09 0.44 -0.75 4.29 4.04 2wofA1 GLU 103 HB2 -0.02 0.01 0.07 -0.04 2.09 2.10 2wofA1 GLU 103 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 2wofA1 GLU 103 HG2 -0.01 0.07 -0.02 -0.04 2.34 2.33 2wofA1 GLU 103 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.23 2wofA1 ILE 104 H -0.03 0.59 -0.27 -0.55 8.25 7.99 2wofA1 ILE 104 HA -0.06 0.01 0.36 -0.75 4.18 3.74 2wofA1 ILE 104 HB -0.05 0.07 0.05 -0.04 1.89 1.92 2wofA1 ILE 104 HG12 -0.05 -0.02 -0.12 -0.04 1.49 1.27 2wofA1 ILE 104 HG13 -0.03 -0.05 -0.19 -0.04 1.21 0.89 2wofA1 ILE 104 HG23 -0.10 0.00 -0.29 -0.04 0.93 0.50 2wofA1 ILE 104 HD13 -0.03 -0.00 -0.43 -0.04 0.88 0.38 2wofA1 LYS 105 H -0.05 0.45 -0.19 -0.55 8.42 8.08 2wofA1 LYS 105 HA -0.09 0.14 0.45 -0.75 4.32 4.08 2wofA1 LYS 105 HB2 -0.04 0.07 0.20 -0.04 1.87 2.06 2wofA1 LYS 105 HB3 -0.04 -0.03 0.00 -0.04 1.79 1.68 2wofA1 LYS 105 HG2 -0.06 0.04 0.08 -0.04 1.46 1.48 2wofA1 LYS 105 HG3 -0.05 0.06 0.11 -0.04 1.46 1.54 2wofA1 LYS 105 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 2wofA1 LYS 105 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 2wofA1 LYS 105 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.80 2wofA1 LYS 105 HE3 -0.03 -0.00 -0.08 -0.04 2.99 2.84 2wofA1 GLN 106 H -0.03 0.56 -0.11 -0.55 8.47 8.34 2wofA1 GLN 106 HA -0.02 0.03 0.40 -0.75 4.36 4.01 2wofA1 GLN 106 HB2 -0.02 0.08 0.11 -0.04 2.15 2.28 2wofA1 GLN 106 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 2wofA1 GLN 106 HG2 -0.00 -0.04 -0.08 -0.04 2.40 2.23 2wofA1 GLN 106 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 2wofA1 GLN 106 HE21 0.00 1.09 0.26 -0.04 6.97 8.28 2wofA1 GLN 106 HE22 0.00 -0.10 0.02 -0.04 7.69 7.57 2wofA1 ALA 107 H -0.03 0.61 -0.24 -0.55 8.40 8.19 2wofA1 ALA 107 HA 0.01 -0.04 0.25 -0.75 4.34 3.81 2wofA1 ALA 107 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 2wofA1 VAL 108 H -0.09 0.49 -0.29 -0.55 8.24 7.80 2wofA1 VAL 108 HA -0.05 -0.01 0.44 -0.75 4.13 3.75 2wofA1 VAL 108 HB -0.16 0.13 0.18 -0.04 2.12 2.24 2wofA1 VAL 108 HG13 -0.15 -0.01 -0.11 -0.04 0.97 0.67 2wofA1 VAL 108 HG23 -0.53 0.07 0.05 -0.04 0.95 0.50 2wofA1 GLU 109 H -0.05 0.59 -0.09 -0.55 8.60 8.50 2wofA1 GLU 109 HA -0.06 0.01 0.35 -0.75 4.29 3.84 2wofA1 GLU 109 HB2 -0.02 0.15 0.13 -0.04 2.09 2.30 2wofA1 GLU 109 HB3 -0.02 -0.05 -0.09 -0.04 1.99 1.79 2wofA1 GLU 109 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.23 2wofA1 GLU 109 HG3 -0.04 0.13 0.04 -0.04 2.34 2.43 2wofA1 ILE 110 H 0.01 0.50 -0.25 -0.55 8.25 7.95 2wofA1 ILE 110 HA 0.03 0.05 0.39 -0.75 4.18 3.90 2wofA1 ILE 110 HB 0.05 0.10 0.02 -0.04 1.89 2.01 2wofA1 ILE 110 HG12 0.02 0.07 -0.14 -0.04 1.49 1.40 2wofA1 ILE 110 HG13 0.01 0.19 -0.03 -0.04 1.21 1.34 2wofA1 ILE 110 HG23 0.08 -0.03 -0.36 -0.04 0.93 0.59 2wofA1 ILE 110 HD13 0.02 -0.04 -0.28 -0.04 0.88 0.54 2wofA1 VAL 111 H 0.11 0.47 -0.12 -0.55 8.24 8.15 2wofA1 VAL 111 HA 0.33 0.01 0.63 -0.75 4.13 4.35 2wofA1 VAL 111 HB 0.66 -0.07 -0.02 -0.04 2.12 2.64 2wofA1 VAL 111 HG13 0.22 0.01 -0.05 -0.04 0.97 1.12 2wofA1 VAL 111 HG23 0.39 0.05 -0.08 -0.04 0.95 1.26 2wofA1 LYS 112 H -0.07 0.60 -0.15 -0.55 8.42 8.24 2wofA1 LYS 112 HA -0.78 0.02 0.50 -0.75 4.32 3.30 2wofA1 LYS 112 HB2 -0.19 0.07 0.09 -0.04 1.87 1.80 2wofA1 LYS 112 HB3 -0.29 -0.05 -0.01 -0.04 1.79 1.40 2wofA1 LYS 112 HG2 -1.51 -0.03 -0.03 -0.04 1.46 -0.15 2wofA1 LYS 112 HG3 -0.42 0.07 -0.00 -0.04 1.46 1.06 2wofA1 LYS 112 HD2 -0.12 -0.03 -0.14 -0.04 1.69 1.36 2wofA1 LYS 112 HD3 -0.16 -0.04 -0.05 -0.04 1.68 1.38 2wofA1 LYS 112 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 2wofA1 LYS 112 HE3 0.17 0.00 -0.08 -0.04 2.99 3.05 2wofA1 ALA 113 H -0.02 0.30 -0.45 -0.55 8.40 7.69 2wofA1 ALA 113 HA -0.03 0.05 0.54 -0.75 4.34 4.14 2wofA1 ALA 113 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 2wofA1 SER 114 H 0.05 0.27 -0.30 -0.55 8.46 7.93 2wofA1 SER 114 HA -0.07 0.03 0.47 -0.75 4.49 4.17 2wofA1 SER 114 HB2 -0.06 0.02 0.13 -0.04 3.95 3.99 2wofA1 SER 114 HB3 -0.08 0.22 0.15 -0.04 3.93 4.18 2wofA1 ALA 115 H -0.15 0.09 0.18 -0.55 8.40 7.98 2wofA1 ALA 115 HA -0.06 0.21 0.47 -0.75 4.34 4.21 2wofA1 ALA 115 HB3 -0.09 -0.01 0.09 -0.04 1.41 1.36 2wofA1 ASP 116 H -0.46 -0.01 -0.42 -0.55 8.40 6.96 2wofA1 ASP 116 HA -0.23 0.14 0.51 -0.75 4.63 4.29 2wofA1 ASP 116 HB2 -1.89 0.00 -0.02 -0.04 2.71 0.76 2wofA1 ASP 116 HB3 -0.71 -0.01 0.02 -0.04 2.70 1.96 2wofA1 PHE 117 H -0.01 0.32 -0.38 -0.55 8.34 7.72 2wofA1 PHE 117 HA 0.38 -0.08 0.36 -0.75 4.62 4.53 2wofA1 PHE 117 HB2 0.26 0.12 0.05 -0.04 3.15 3.53 2wofA1 PHE 117 HB3 0.08 0.20 0.11 -0.04 3.06 3.40 2wofA1 PHE 117 HD2 0.23 -0.05 -0.38 -0.04 7.28 7.04 2wofA1 PHE 117 HE2 0.06 -0.02 -0.18 -0.04 7.38 7.19 2wofA1 PHE 117 HZ 0.06 0.09 -0.12 -0.04 7.32 7.31 2wofA1 LYS 118 H -0.24 0.06 0.20 -0.55 8.42 7.89 2wofA1 LYS 118 HA 0.02 0.22 0.65 -0.75 4.32 4.46 2wofA1 LYS 118 HB2 -0.12 -0.08 0.11 -0.04 1.87 1.74 2wofA1 LYS 118 HB3 -0.05 -0.07 -0.00 -0.04 1.79 1.63 2wofA1 LYS 118 HG2 -0.01 0.20 -0.05 -0.04 1.46 1.56 2wofA1 LYS 118 HG3 -0.02 -0.06 0.02 -0.04 1.46 1.35 2wofA1 LYS 118 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 2wofA1 LYS 118 HD3 -0.01 0.08 -0.05 -0.04 1.68 1.66 2wofA1 LYS 118 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.87 2wofA1 LYS 118 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2wofA1 PRO 119 HA 0.16 0.12 0.26 -0.51 4.44 4.47 2wofA1 PRO 119 HB2 0.03 -0.04 0.07 -0.04 2.28 2.30 2wofA1 PRO 119 HB3 0.06 0.03 0.07 -0.04 2.02 2.14 2wofA1 PRO 119 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 2wofA1 PRO 119 HG3 0.06 0.09 0.11 -0.04 2.03 2.25 2wofA1 PRO 119 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 2wofA1 PRO 119 HD3 0.05 0.29 0.27 -0.04 3.65 4.22 2wofA1 ASN 120 H -0.02 0.03 -0.18 -0.55 8.53 7.83 2wofA1 ASN 120 HA 0.07 0.51 1.54 -0.75 4.76 6.12 2wofA1 ASN 120 HB2 0.01 -0.08 0.11 -0.04 2.88 2.88 2wofA1 ASN 120 HB3 0.04 0.00 0.19 -0.04 2.79 2.98 2wofA1 ASN 120 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 2wofA1 ASN 120 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.66 2wofA1 THR 121 H -0.15 0.47 -0.21 -0.55 8.28 7.84 2wofA1 THR 121 HA -0.19 -0.02 0.53 -0.75 4.39 3.96 2wofA1 THR 121 HB -1.03 0.05 0.02 -0.04 4.32 3.32 2wofA1 THR 121 HG23 -0.54 0.00 -0.23 -0.04 1.22 0.41 2wofA1 ARG 122 H -0.18 0.62 0.46 -0.55 8.46 8.81 2wofA1 ARG 122 HA 0.00 0.26 0.96 -0.75 4.34 4.81 2wofA1 ARG 122 HB2 0.02 -0.02 0.18 -0.04 1.90 2.04 2wofA1 ARG 122 HB3 0.20 -0.03 0.16 -0.04 1.80 2.09 2wofA1 ARG 122 HG2 0.26 0.01 0.01 -0.04 1.67 1.91 2wofA1 ARG 122 HG3 0.08 0.20 -0.14 -0.04 1.67 1.78 2wofA1 ARG 122 HD2 0.23 -0.13 0.01 -0.04 3.22 3.29 2wofA1 ARG 122 HD3 0.19 -0.04 0.00 -0.04 3.22 3.34 2wofA1 PHE 123 H 0.31 0.68 0.27 -0.55 8.34 9.05 2wofA1 PHE 123 HA 0.04 0.20 1.14 -0.75 4.62 5.25 2wofA1 PHE 123 HB2 0.06 -0.01 0.01 -0.04 3.15 3.17 2wofA1 PHE 123 HB3 0.05 -0.03 -0.15 -0.04 3.06 2.89 2wofA1 PHE 123 HD2 0.06 -0.01 -0.29 -0.04 7.28 6.99 2wofA1 PHE 123 HE2 0.17 0.05 -0.19 -0.04 7.38 7.37 2wofA1 PHE 123 HZ 0.22 0.03 -0.14 -0.04 7.32 7.38 2wofA1 THR 124 H 0.07 0.29 0.11 -0.55 8.28 8.20 2wofA1 THR 124 HA 0.11 0.05 0.39 -0.75 4.39 4.18 2wofA1 THR 124 HB 0.05 0.01 -0.01 -0.04 4.32 4.32 2wofA1 THR 124 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 2wofA1 GLU 125 H 0.12 0.36 -0.02 -0.55 8.60 8.52 2wofA1 GLU 125 HA 0.07 0.10 0.48 -0.75 4.29 4.19 2wofA1 GLU 125 HB2 0.03 0.16 -0.27 -0.04 2.09 1.97 2wofA1 GLU 125 HB3 0.04 -0.06 -0.05 -0.04 1.99 1.88 2wofA1 GLU 125 HG2 0.04 -0.01 -0.26 -0.04 2.34 2.06 2wofA1 GLU 125 HG3 0.03 -0.06 0.04 -0.04 2.34 2.31 2wofA1 ILE 126 H 0.04 0.20 0.06 -0.55 8.25 8.01 2wofA1 ILE 126 HA 0.04 0.37 1.00 -0.75 4.18 4.84 2wofA1 ILE 126 HB -0.02 -0.07 0.17 -0.04 1.89 1.93 2wofA1 ILE 126 HG12 0.08 0.04 -0.09 -0.04 1.49 1.47 2wofA1 ILE 126 HG13 0.08 -0.09 -0.46 -0.04 1.21 0.70 2wofA1 ILE 126 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.77 2wofA1 ILE 126 HD13 -0.38 0.01 -0.10 -0.04 0.88 0.38 2wofA1 SER 127 H 0.02 0.62 0.22 -0.55 8.46 8.78 2wofA1 SER 127 HA -0.00 0.14 1.09 -0.75 4.49 4.97 2wofA1 SER 127 HB2 0.02 0.02 -0.03 -0.04 3.95 3.91 2wofA1 SER 127 HB3 0.01 0.13 -0.00 -0.04 3.93 4.03 2wofA1 LEU 128 H -0.01 0.08 0.21 -0.55 8.37 8.10 2wofA1 LEU 128 HA -0.01 0.13 0.54 -0.75 4.35 4.25 2wofA1 LEU 128 HB2 -0.02 -0.06 0.13 -0.04 1.64 1.65 2wofA1 LEU 128 HB3 -0.02 -0.03 0.13 -0.04 1.64 1.69 2wofA1 LEU 128 HG -0.02 -0.05 -0.60 -0.04 1.64 0.93 2wofA1 LEU 128 HD13 -0.02 0.06 0.01 -0.04 0.93 0.94 2wofA1 LEU 128 HD23 -0.04 0.08 -0.11 -0.04 0.89 0.78 2wofA1 LEU 129 H 0.00 0.38 0.24 -0.55 8.37 8.44 2wofA1 LEU 129 HA 0.01 0.15 0.76 -0.75 4.35 4.51 2wofA1 LEU 129 HB2 0.02 -0.07 -0.05 -0.04 1.64 1.50 2wofA1 LEU 129 HB3 0.01 -0.08 -0.14 -0.04 1.64 1.39 2wofA1 LEU 129 HG 0.01 -0.02 -0.16 -0.04 1.64 1.43 2wofA1 LEU 129 HD13 0.02 0.05 -0.12 -0.04 0.93 0.84 2wofA1 LEU 129 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2wofA1 PRO 130 HA -0.02 0.14 0.34 -0.51 4.44 4.40 2wofA1 PRO 130 HB2 0.01 0.13 -0.11 -0.04 2.28 2.27 2wofA1 PRO 130 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.97 2wofA1 PRO 130 HG2 0.04 -0.00 -0.05 -0.04 2.03 1.97 2wofA1 PRO 130 HG3 0.02 0.02 0.00 -0.04 2.03 2.02 2wofA1 PRO 130 HD2 0.01 0.01 0.08 -0.04 3.68 3.75 2wofA1 PRO 130 HD3 0.00 0.30 0.14 -0.04 3.65 4.05 2wofA1 PRO 131 HA 0.00 0.05 0.44 -0.51 4.44 4.43 2wofA1 PRO 131 HB2 -0.02 0.02 -0.06 -0.04 2.28 2.17 2wofA1 PRO 131 HB3 -0.01 -0.07 0.10 -0.04 2.02 1.99 2wofA1 PRO 131 HG2 -0.07 0.04 0.05 -0.04 2.03 2.01 2wofA1 PRO 131 HG3 -0.03 0.08 0.05 -0.04 2.03 2.09 2wofA1 PRO 131 HD2 -0.04 0.09 0.09 -0.04 3.68 3.78 2wofA1 PRO 131 HD3 -0.03 0.21 0.25 -0.04 3.65 4.04 2wofA1 ASP 132 H 0.01 0.06 0.12 -0.55 8.40 8.04 2wofA1 ASP 132 HA 0.03 0.20 0.39 -0.75 4.63 4.50 2wofA1 ASP 132 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 2wofA1 ASP 132 HB3 0.02 0.11 0.10 -0.04 2.70 2.90 2wofA1 LYS 133 H -0.04 0.19 0.15 -0.55 8.42 8.17 2wofA1 LYS 133 HA -0.31 0.14 0.28 -0.75 4.32 3.67 2wofA1 LYS 133 HB2 -0.54 0.10 0.10 -0.04 1.87 1.49 2wofA1 LYS 133 HB3 -0.31 -0.04 0.14 -0.04 1.79 1.54 2wofA1 LYS 133 HG2 -0.39 -0.02 -0.21 -0.04 1.46 0.80 2wofA1 LYS 133 HG3 -1.89 0.02 0.00 -0.04 1.46 -0.46 2wofA1 LYS 133 HD2 -1.36 0.04 -0.03 -0.04 1.69 0.29 2wofA1 LYS 133 HD3 -0.74 -0.01 -0.04 -0.04 1.68 0.86 2wofA1 LYS 133 HE2 -0.09 -0.03 -0.07 -0.04 2.99 2.76 2wofA1 LYS 133 HE3 -0.54 -0.02 -0.04 -0.04 2.99 2.35 2wofA1 GLU 134 H -0.04 0.07 -0.20 -0.55 8.60 7.89 2wofA1 GLU 134 HA 0.10 0.09 0.23 -0.75 4.29 3.95 2wofA1 GLU 134 HB2 0.01 0.02 0.06 -0.04 2.09 2.13 2wofA1 GLU 134 HB3 0.02 -0.04 0.03 -0.04 1.99 1.96 2wofA1 GLU 134 HG2 0.05 0.03 -0.24 -0.04 2.34 2.14 2wofA1 GLU 134 HG3 0.04 0.02 -0.01 -0.04 2.34 2.34 2wofA1 ALA 135 H 0.02 0.05 -0.20 -0.55 8.40 7.73 2wofA1 ALA 135 HA 0.06 0.09 0.46 -0.75 4.34 4.19 2wofA1 ALA 135 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2wofA1 VAL 136 H 0.02 0.44 -0.32 -0.55 8.24 7.83 2wofA1 VAL 136 HA -0.02 0.04 0.44 -0.75 4.13 3.83 2wofA1 VAL 136 HB 0.09 0.07 0.08 -0.04 2.12 2.32 2wofA1 VAL 136 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.70 2wofA1 VAL 136 HG23 -0.01 0.05 -0.22 -0.04 0.95 0.73 2wofA1 TRP 137 H 0.17 0.58 0.02 -0.55 7.97 8.19 2wofA1 TRP 137 HA 0.13 0.04 0.34 -0.75 4.62 4.37 2wofA1 TRP 137 HB2 -0.01 0.07 0.12 -0.04 3.23 3.38 2wofA1 TRP 137 HB3 0.03 -0.00 -0.08 -0.04 3.23 3.14 2wofA1 TRP 137 HD1 -0.18 -0.04 -0.10 -0.04 7.22 6.85 2wofA1 TRP 137 HE1 -0.02 -0.03 -0.08 -0.04 10.20 10.03 2wofA1 TRP 137 HE3 0.12 -0.02 -0.02 -0.04 7.59 7.64 2wofA1 TRP 137 HZ2 0.17 -0.08 -0.33 -0.04 7.44 7.16 2wofA1 TRP 137 HZ3 0.15 0.13 -0.29 -0.04 7.13 7.08 2wofA1 TRP 137 HH2 0.16 0.19 -0.22 -0.04 7.19 7.27 2wofA1 ALA 138 H 0.20 0.39 -0.34 -0.55 8.40 8.11 2wofA1 ALA 138 HA 0.12 0.02 0.35 -0.75 4.34 4.08 2wofA1 ALA 138 HB3 0.08 0.01 0.06 -0.04 1.41 1.53 2wofA1 PHE 139 H 0.20 0.50 -0.22 -0.55 8.34 8.27 2wofA1 PHE 139 HA -0.01 0.13 0.43 -0.75 4.62 4.42 2wofA1 PHE 139 HB2 -0.08 0.05 0.13 -0.04 3.15 3.22 2wofA1 PHE 139 HB3 -0.16 0.06 0.20 -0.04 3.06 3.12 2wofA1 PHE 139 HD2 -0.22 0.04 -0.19 -0.04 7.28 6.86 2wofA1 PHE 139 HE2 -0.06 -0.03 -0.13 -0.04 7.38 7.11 2wofA1 PHE 139 HZ -0.01 0.13 -0.23 -0.04 7.32 7.17 2wofA1 ALA 140 H 0.22 0.41 -0.15 -0.55 8.40 8.33 2wofA1 ALA 140 HA -0.01 0.04 0.33 -0.75 4.34 3.95 2wofA1 ALA 140 HB3 0.28 -0.01 0.05 -0.04 1.41 1.70 2wofA1 LEU 141 H 0.17 0.62 -0.05 -0.55 8.37 8.56 2wofA1 LEU 141 HA 0.08 0.21 0.85 -0.75 4.35 4.74 2wofA1 LEU 141 HB2 0.10 0.02 0.05 -0.04 1.64 1.77 2wofA1 LEU 141 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 2wofA1 LEU 141 HG 0.34 -0.04 -0.13 -0.04 1.64 1.77 2wofA1 LEU 141 HD13 -0.18 -0.03 -0.09 -0.04 0.93 0.60 2wofA1 LEU 141 HD23 0.06 0.01 -0.10 -0.04 0.89 0.82 2wofA1 GLU 142 H -0.01 0.42 -0.04 -0.55 8.60 8.43 2wofA1 GLU 142 HA -0.03 0.21 0.95 -0.75 4.29 4.67 2wofA1 GLU 142 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.08 2wofA1 GLU 142 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.04 2wofA1 GLU 142 HG2 -0.01 0.03 -0.08 -0.04 2.34 2.25 2wofA1 GLU 142 HG3 0.01 -0.07 -0.30 -0.04 2.34 1.94 2wofA1 ASN 143 H -0.18 0.30 -0.07 -0.55 8.53 8.04 2wofA1 ASN 143 HA -0.50 0.23 0.36 -0.75 4.76 4.10 2wofA1 ASN 143 HB2 -0.10 0.15 -0.09 -0.04 2.88 2.80 2wofA1 ASN 143 HB3 -0.16 -0.09 0.15 -0.04 2.79 2.66 2wofA1 ASN 143 HD21 -0.08 -0.00 -0.13 -0.04 7.03 6.78 2wofA1 ASN 143 HD22 -0.07 0.02 -0.23 -0.04 7.74 7.42 2wofA1 LYS 144 H -0.04 0.17 -0.49 -0.55 8.42 7.50 2wofA1 LYS 144 HA 0.01 0.13 0.61 -0.75 4.32 4.32 2wofA1 LYS 144 HB2 0.01 0.02 -0.05 -0.04 1.87 1.81 2wofA1 LYS 144 HB3 0.05 -0.11 -0.20 -0.04 1.79 1.49 2wofA1 LYS 144 HG2 0.05 0.09 -0.29 -0.04 1.46 1.27 2wofA1 LYS 144 HG3 0.03 0.03 -0.03 -0.04 1.46 1.45 2wofA1 LYS 144 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2wofA1 LYS 144 HD3 0.04 -0.09 -0.08 -0.04 1.68 1.51 2wofA1 LYS 144 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 2wofA1 LYS 144 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 2wofA1 PRO 145 HA 0.21 0.04 0.49 -0.51 4.44 4.67 2wofA1 PRO 145 HB2 0.05 -0.00 -0.08 -0.04 2.28 2.21 2wofA1 PRO 145 HB3 0.07 0.03 0.08 -0.04 2.02 2.16 2wofA1 PRO 145 HG2 0.04 -0.03 0.07 -0.04 2.03 2.07 2wofA1 PRO 145 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 2wofA1 PRO 145 HD2 0.04 0.01 0.20 -0.04 3.68 3.88 2wofA1 PRO 145 HD3 0.03 0.33 0.31 -0.04 3.65 4.27 2wofA1 VAL 146 H 0.05 0.13 0.19 -0.55 8.24 8.05 2wofA1 VAL 146 HA 0.03 0.01 0.48 -0.75 4.13 3.89 2wofA1 VAL 146 HB -0.06 0.05 0.15 -0.04 2.12 2.22 2wofA1 VAL 146 HG13 -0.02 -0.07 -0.01 -0.04 0.97 0.83 2wofA1 VAL 146 HG23 -0.05 0.01 -0.05 -0.04 0.95 0.83 2wofA1 ASP 147 H 0.01 0.08 0.06 -0.55 8.40 8.01 2wofA1 ASP 147 HA 0.01 0.38 1.10 -0.75 4.63 5.36 2wofA1 ASP 147 HB2 0.02 -0.02 0.05 -0.04 2.71 2.71 2wofA1 ASP 147 HB3 0.01 -0.04 0.20 -0.04 2.70 2.83 2wofA1 GLN 148 H -0.01 0.16 -0.44 -0.55 8.47 7.64 2wofA1 GLN 148 HA 0.00 0.17 0.76 -0.75 4.36 4.54 2wofA1 GLN 148 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.10 2wofA1 GLN 148 HB3 0.00 0.11 0.06 -0.04 2.02 2.15 2wofA1 GLN 148 HG2 0.01 0.05 -0.04 -0.04 2.40 2.38 2wofA1 GLN 148 HG3 0.01 -0.05 -0.43 -0.04 2.39 1.88 2wofA1 GLN 148 HE21 0.01 -0.05 0.04 -0.04 6.97 6.93 2wofA1 GLN 148 HE22 0.01 -0.09 -0.01 -0.04 7.69 7.56 2wofA1 PRO 149 HA -0.00 0.12 0.63 -0.51 4.44 4.68 2wofA1 PRO 149 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.20 2wofA1 PRO 149 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 2wofA1 PRO 149 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 2wofA1 PRO 149 HG3 0.01 0.07 0.05 -0.04 2.03 2.11 2wofA1 PRO 149 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 2wofA1 PRO 149 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 2wofA1 ARG 150 H -0.01 0.07 0.16 -0.55 8.46 8.13 2wofA1 ARG 150 HA -0.02 0.18 0.59 -0.75 4.34 4.34 2wofA1 ARG 150 HB2 -0.01 -0.15 0.17 -0.04 1.90 1.86 2wofA1 ARG 150 HB3 -0.01 0.04 0.01 -0.04 1.80 1.80 2wofA1 ARG 150 HG2 -0.02 0.02 0.06 -0.04 1.67 1.69 2wofA1 ARG 150 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.61 2wofA1 ARG 150 HD2 -0.03 0.07 0.05 -0.04 3.22 3.27 2wofA1 ARG 150 HD3 -0.04 0.06 -0.01 -0.04 3.22 3.18 2wofA1 LYS 151 H -0.00 0.33 0.26 -0.55 8.42 8.46 2wofA1 LYS 151 HA 0.01 0.14 1.05 -0.75 4.32 4.77 2wofA1 LYS 151 HB2 0.01 0.15 0.10 -0.04 1.87 2.08 2wofA1 LYS 151 HB3 0.02 -0.00 0.08 -0.04 1.79 1.84 2wofA1 LYS 151 HG2 0.01 -0.09 -0.06 -0.04 1.46 1.28 2wofA1 LYS 151 HG3 0.01 0.15 -0.23 -0.04 1.46 1.34 2wofA1 LYS 151 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.55 2wofA1 LYS 151 HD3 0.02 -0.05 -0.09 -0.04 1.68 1.52 2wofA1 LYS 151 HE2 0.01 0.08 -0.09 -0.04 2.99 2.95 2wofA1 LYS 151 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.86 2wofA1 ALA 152 H 0.02 0.54 0.34 -0.55 8.40 8.75 2wofA1 ALA 152 HA 0.01 0.07 1.00 -0.75 4.34 4.66 2wofA1 ALA 152 HB3 0.01 0.01 -0.12 -0.04 1.41 1.26 2wofA1 ASP 153 H 0.02 0.48 0.19 -0.55 8.40 8.55 2wofA1 ASP 153 HA 0.03 0.17 0.94 -0.75 4.63 5.02 2wofA1 ASP 153 HB2 0.03 -0.01 0.10 -0.04 2.71 2.78 2wofA1 ASP 153 HB3 0.03 0.00 -0.04 -0.04 2.70 2.65 2wofA1 VAL 154 H 0.02 0.83 0.30 -0.55 8.24 8.84 2wofA1 VAL 154 HA 0.08 0.22 1.07 -0.75 4.13 4.75 2wofA1 VAL 154 HB 0.05 -0.08 0.07 -0.04 2.12 2.13 2wofA1 VAL 154 HG13 0.26 0.01 -0.21 -0.04 0.97 0.99 2wofA1 VAL 154 HG23 0.06 0.02 -0.28 -0.04 0.95 0.71 2wofA1 ILE 155 H 0.09 0.76 0.31 -0.55 8.25 8.86 2wofA1 ILE 155 HA -0.04 0.24 1.10 -0.75 4.18 4.73 2wofA1 ILE 155 HB 0.06 -0.10 0.18 -0.04 1.89 1.99 2wofA1 ILE 155 HG12 0.04 0.01 -0.13 -0.04 1.49 1.37 2wofA1 ILE 155 HG13 0.04 -0.01 -0.21 -0.04 1.21 0.99 2wofA1 ILE 155 HG23 0.09 0.01 -0.11 -0.04 0.93 0.87 2wofA1 ILE 155 HD13 0.05 -0.00 -0.08 -0.04 0.88 0.81 2wofA1 MET 156 H -0.15 0.80 0.48 -0.55 8.47 9.06 2wofA1 MET 156 HA -0.20 0.23 0.98 -0.75 4.52 4.78 2wofA1 MET 156 HB2 -0.35 -0.03 0.09 -0.04 2.15 1.82 2wofA1 MET 156 HB3 -0.35 0.00 -0.07 -0.04 2.03 1.58 2wofA1 MET 156 HG2 -0.60 0.10 -0.17 -0.04 2.63 1.92 2wofA1 MET 156 HG3 -0.11 -0.08 -0.36 -0.04 2.56 1.97 2wofA1 MET 156 HE3 -0.79 0.00 -0.12 -0.04 2.10 1.15 2wofA1 LEU 157 H -0.20 0.79 0.27 -0.55 8.37 8.69 2wofA1 LEU 157 HA -0.10 0.29 0.74 -0.75 4.35 4.53 2wofA1 LEU 157 HB2 -0.04 -0.05 -0.12 -0.04 1.64 1.39 2wofA1 LEU 157 HB3 -0.05 -0.07 0.10 -0.04 1.64 1.57 2wofA1 LEU 157 HG -0.07 0.10 -0.40 -0.04 1.64 1.23 2wofA1 LEU 157 HD13 -0.08 -0.00 -0.36 -0.04 0.93 0.44 2wofA1 LEU 157 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 2wofA1 ASP 158 H -0.07 0.84 0.11 -0.55 8.40 8.73 2wofA1 ASP 158 HA -0.12 0.11 0.81 -0.75 4.63 4.68 2wofA1 ASP 158 HB2 -0.09 0.04 0.04 -0.04 2.71 2.66 2wofA1 ASP 158 HB3 0.04 -0.02 0.26 -0.04 2.70 2.94 2wofA1 GLY 159 H -0.05 0.27 -0.01 -0.55 8.43 8.10 2wofA1 GLY 159 HA2 -0.04 0.08 0.33 -0.51 4.01 3.87 2wofA1 GLY 159 HA3 -0.03 0.03 0.62 -0.51 4.01 4.12 2wofA1 LYS 160 H -0.24 0.19 0.26 -0.55 8.42 8.07 2wofA1 LYS 160 HA -0.16 0.23 0.86 -0.75 4.32 4.50 2wofA1 LYS 160 HB2 -0.26 0.05 0.22 -0.04 1.87 1.85 2wofA1 LYS 160 HB3 -0.18 -0.08 0.06 -0.04 1.79 1.55 2wofA1 LYS 160 HG2 -0.43 -0.05 0.11 -0.04 1.46 1.04 2wofA1 LYS 160 HG3 -0.84 0.07 -0.10 -0.04 1.46 0.55 2wofA1 LYS 160 HD2 -0.22 0.13 0.12 -0.04 1.69 1.68 2wofA1 LYS 160 HD3 -0.17 -0.16 0.09 -0.04 1.68 1.40 2wofA1 LYS 160 HE2 -0.17 -0.05 0.02 -0.04 2.99 2.75 2wofA1 LYS 160 HE3 -0.30 0.02 0.02 -0.04 2.99 2.69 2wofA1 HIS 161 H -0.10 0.46 -0.06 -0.55 8.41 8.17 2wofA1 HIS 161 HA -0.14 0.21 0.67 -0.75 4.63 4.62 2wofA1 HIS 161 HB2 -0.08 0.03 0.19 -0.04 3.26 3.36 2wofA1 HIS 161 HB3 -0.08 0.04 -0.03 -0.04 3.20 3.08 2wofA1 HIS 161 HD2 -0.09 0.03 -0.00 -0.04 6.97 6.86 2wofA1 HIS 161 HE1 -0.05 -0.02 0.03 -0.04 7.75 7.67 2wofA1 ILE 162 H -0.11 0.28 0.26 -0.55 8.25 8.13 2wofA1 ILE 162 HA -0.12 0.37 0.86 -0.75 4.18 4.54 2wofA1 ILE 162 HB -0.31 0.06 0.16 -0.04 1.89 1.76 2wofA1 ILE 162 HG12 -0.17 0.03 -0.19 -0.04 1.49 1.12 2wofA1 ILE 162 HG13 -0.32 0.02 -0.29 -0.04 1.21 0.57 2wofA1 ILE 162 HG23 -0.23 -0.02 -0.22 -0.04 0.93 0.41 2wofA1 ILE 162 HD13 -0.02 0.00 -0.14 -0.04 0.88 0.69 2wofA1 ILE 163 H -0.17 0.66 0.39 -0.55 8.25 8.58 2wofA1 ILE 163 HA -0.20 0.17 0.79 -0.75 4.18 4.18 2wofA1 ILE 163 HB -0.46 -0.03 0.05 -0.04 1.89 1.40 2wofA1 ILE 163 HG12 -0.07 0.00 -0.15 -0.04 1.49 1.23 2wofA1 ILE 163 HG13 -0.11 0.05 -0.22 -0.04 1.21 0.88 2wofA1 ILE 163 HG23 -1.23 -0.02 -0.36 -0.04 0.93 -0.71 2wofA1 ILE 163 HD13 -0.06 0.02 -0.18 -0.04 0.88 0.62 2wofA1 GLU 164 H -0.19 0.66 0.23 -0.55 8.60 8.76 2wofA1 GLU 164 HA -0.11 0.18 1.05 -0.75 4.29 4.66 2wofA1 GLU 164 HB2 -0.03 0.03 0.16 -0.04 2.09 2.20 2wofA1 GLU 164 HB3 -0.01 0.02 -0.09 -0.04 1.99 1.86 2wofA1 GLU 164 HG2 0.08 0.01 -0.06 -0.04 2.34 2.32 2wofA1 GLU 164 HG3 0.03 -0.03 -0.14 -0.04 2.34 2.17 2wofA1 ALA 165 H -0.14 0.82 0.40 -0.55 8.40 8.94 2wofA1 ALA 165 HA -0.07 0.19 1.03 -0.75 4.34 4.75 2wofA1 ALA 165 HB3 -0.15 0.00 0.09 -0.04 1.41 1.30 2wofA1 VAL 166 H 0.06 0.51 0.35 -0.55 8.24 8.62 2wofA1 VAL 166 HA 0.04 0.31 1.05 -0.75 4.13 4.77 2wofA1 VAL 166 HB 0.05 -0.08 0.07 -0.04 2.12 2.11 2wofA1 VAL 166 HG13 0.03 0.00 -0.14 -0.04 0.97 0.83 2wofA1 VAL 166 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 2wofA1 VAL 167 H 0.04 0.60 0.36 -0.55 8.24 8.70 2wofA1 VAL 167 HA 0.06 0.15 1.19 -0.75 4.13 4.78 2wofA1 VAL 167 HB 0.05 0.08 -0.11 -0.04 2.12 2.10 2wofA1 VAL 167 HG13 0.09 0.02 -0.18 -0.04 0.97 0.86 2wofA1 VAL 167 HG23 0.03 0.00 -0.06 -0.04 0.95 0.88 2wofA1 ASP 168 H 0.04 0.91 0.29 -0.55 8.40 9.09 2wofA1 ASP 168 HA 0.02 0.17 0.90 -0.75 4.63 4.97 2wofA1 ASP 168 HB2 0.03 0.05 0.03 -0.04 2.71 2.77 2wofA1 ASP 168 HB3 0.02 -0.03 0.20 -0.04 2.70 2.85 2wofA1 LEU 169 H 0.01 0.86 0.29 -0.55 8.37 8.98 2wofA1 LEU 169 HA 0.01 0.10 0.24 -0.75 4.35 3.95 2wofA1 LEU 169 HB2 -0.00 0.04 0.02 -0.04 1.64 1.65 2wofA1 LEU 169 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.55 2wofA1 LEU 169 HG 0.01 -0.02 -0.24 -0.04 1.64 1.35 2wofA1 LEU 169 HD13 -0.00 -0.02 -0.27 -0.04 0.93 0.60 2wofA1 LEU 169 HD23 0.00 0.00 -0.15 -0.04 0.89 0.70 2wofA1 GLN 170 H 0.00 0.15 0.04 -0.55 8.47 8.12 2wofA1 GLN 170 HA 0.00 0.15 0.62 -0.75 4.36 4.38 2wofA1 GLN 170 HB2 0.00 -0.06 0.18 -0.04 2.15 2.23 2wofA1 GLN 170 HB3 0.00 -0.07 0.15 -0.04 2.02 2.06 2wofA1 GLN 170 HG2 0.01 0.04 -0.24 -0.04 2.40 2.16 2wofA1 GLN 170 HG3 0.00 0.03 0.02 -0.04 2.39 2.41 2wofA1 GLN 170 HE21 0.01 0.04 -0.05 -0.04 6.97 6.92 2wofA1 GLN 170 HE22 0.01 0.01 -0.06 -0.04 7.69 7.60 2wofA1 ASN 171 H 0.01 0.04 -0.14 -0.55 8.53 7.90 2wofA1 ASN 171 HA 0.01 0.18 0.56 -0.75 4.76 4.76 2wofA1 ASN 171 HB2 0.01 -0.03 -0.00 -0.04 2.88 2.82 2wofA1 ASN 171 HB3 0.01 0.05 0.08 -0.04 2.79 2.89 2wofA1 ASN 171 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 2wofA1 ASN 171 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.69 2wofA1 ASN 172 H 0.01 -0.01 -0.77 -0.55 8.53 7.22 2wofA1 ASN 172 HA 0.01 0.01 0.26 -0.75 4.76 4.29 2wofA1 ASN 172 HB2 0.01 0.06 -0.23 -0.04 2.88 2.68 2wofA1 ASN 172 HB3 0.01 0.12 -0.08 -0.04 2.79 2.80 2wofA1 ASN 172 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 2wofA1 ASN 172 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 2wofA1 LYS 173 H 0.02 0.14 -0.17 -0.55 8.42 7.86 2wofA1 LYS 173 HA 0.03 0.21 0.80 -0.75 4.32 4.61 2wofA1 LYS 173 HB2 0.03 0.03 0.09 -0.04 1.87 1.97 2wofA1 LYS 173 HB3 0.02 0.15 -0.11 -0.04 1.79 1.80 2wofA1 LYS 173 HG2 0.02 -0.11 -0.13 -0.04 1.46 1.20 2wofA1 LYS 173 HG3 0.03 -0.05 -0.21 -0.04 1.46 1.19 2wofA1 LYS 173 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 2wofA1 LYS 173 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 2wofA1 LYS 173 HE2 0.03 0.03 -0.09 -0.04 2.99 2.92 2wofA1 LYS 173 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 2wofA1 LEU 174 H 0.06 0.19 0.13 -0.55 8.37 8.20 2wofA1 LEU 174 HA 0.10 0.08 0.82 -0.75 4.35 4.59 2wofA1 LEU 174 HB2 0.13 0.07 0.05 -0.04 1.64 1.85 2wofA1 LEU 174 HB3 0.09 -0.01 0.16 -0.04 1.64 1.83 2wofA1 LEU 174 HG 0.19 -0.05 -0.19 -0.04 1.64 1.55 2wofA1 LEU 174 HD13 0.32 0.04 0.01 -0.04 0.93 1.25 2wofA1 LEU 174 HD23 0.20 -0.00 -0.05 -0.04 0.89 1.00 2wofA1 LEU 175 H 0.08 0.62 0.39 -0.55 8.37 8.92 2wofA1 LEU 175 HA 0.06 0.18 0.91 -0.75 4.35 4.75 2wofA1 LEU 175 HB2 0.05 -0.00 -0.05 -0.04 1.64 1.60 2wofA1 LEU 175 HB3 0.05 -0.02 0.03 -0.04 1.64 1.66 2wofA1 LEU 175 HG 0.04 -0.03 -0.20 -0.04 1.64 1.41 2wofA1 LEU 175 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 2wofA1 LEU 175 HD23 0.03 0.01 -0.18 -0.04 0.89 0.70 2wofA1 SER 176 H 0.12 0.36 0.35 -0.55 8.46 8.74 2wofA1 SER 176 HA 0.13 0.13 0.40 -0.75 4.49 4.40 2wofA1 SER 176 HB2 0.09 -0.02 0.05 -0.04 3.95 4.03 2wofA1 SER 176 HB3 0.07 0.17 0.05 -0.04 3.93 4.18 2wofA1 TRP 177 H 0.22 0.25 0.09 -0.55 7.97 7.98 2wofA1 TRP 177 HA 0.04 0.11 0.72 -0.75 4.62 4.73 2wofA1 TRP 177 HB2 0.04 0.02 -0.19 -0.04 3.23 3.05 2wofA1 TRP 177 HB3 0.02 0.00 0.08 -0.04 3.23 3.29 2wofA1 TRP 177 HD1 0.00 0.01 -0.35 -0.04 7.22 6.84 2wofA1 TRP 177 HE1 -0.02 0.02 -0.13 -0.04 10.20 10.03 2wofA1 TRP 177 HE3 0.07 0.00 -0.04 -0.04 7.59 7.59 2wofA1 TRP 177 HZ2 -0.05 0.09 -0.24 -0.04 7.44 7.20 2wofA1 TRP 177 HZ3 0.20 0.10 -0.01 -0.04 7.13 7.37 2wofA1 TRP 177 HH2 0.16 0.03 -0.21 -0.04 7.19 7.13 2wofA1 GLN 178 H -0.23 0.38 0.11 -0.55 8.47 8.19 2wofA1 GLN 178 HA 0.10 0.23 1.05 -0.75 4.36 4.99 2wofA1 GLN 178 HB2 0.05 -0.06 -0.17 -0.04 2.15 1.92 2wofA1 GLN 178 HB3 -0.01 0.05 0.16 -0.04 2.02 2.17 2wofA1 GLN 178 HG2 0.03 -0.07 -0.02 -0.04 2.40 2.30 2wofA1 GLN 178 HG3 0.00 0.09 -0.21 -0.04 2.39 2.23 2wofA1 GLN 178 HE21 0.04 -0.13 0.09 -0.04 6.97 6.92 2wofA1 GLN 178 HE22 0.02 0.76 0.09 -0.04 7.69 8.51 2wofA1 PRO 179 HA -0.06 0.14 0.64 -0.51 4.44 4.65 2wofA1 PRO 179 HB2 0.01 -0.03 0.06 -0.04 2.28 2.27 2wofA1 PRO 179 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 2wofA1 PRO 179 HG2 0.09 0.03 0.09 -0.04 2.03 2.19 2wofA1 PRO 179 HG3 0.18 0.04 0.04 -0.04 2.03 2.25 2wofA1 PRO 179 HD2 0.09 0.09 0.27 -0.04 3.68 4.10 2wofA1 PRO 179 HD3 0.26 0.20 0.11 -0.04 3.65 4.19 2wofA1 ILE 180 H -0.10 0.73 0.33 -0.55 8.25 8.66 2wofA1 ILE 180 HA -0.05 0.15 0.99 -0.75 4.18 4.51 2wofA1 ILE 180 HB -0.28 -0.02 0.15 -0.04 1.89 1.70 2wofA1 ILE 180 HG12 -0.09 0.03 -0.13 -0.04 1.49 1.26 2wofA1 ILE 180 HG13 -0.06 -0.04 -0.07 -0.04 1.21 0.99 2wofA1 ILE 180 HG23 -0.16 0.00 -0.06 -0.04 0.93 0.67 2wofA1 ILE 180 HD13 0.01 0.03 -0.07 -0.04 0.88 0.81 2wofA1 LYS 181 H -0.03 0.17 0.03 -0.55 8.42 8.03 2wofA1 LYS 181 HA -0.04 0.02 0.43 -0.75 4.32 3.98 2wofA1 LYS 181 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 2wofA1 LYS 181 HB3 -0.01 0.01 0.06 -0.04 1.79 1.80 2wofA1 LYS 181 HG2 -0.02 0.03 -0.08 -0.04 1.46 1.35 2wofA1 LYS 181 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.43 2wofA1 LYS 181 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.61 2wofA1 LYS 181 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 2wofA1 LYS 181 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2wofA1 LYS 181 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2wofA1 ASP 182 H -0.06 0.11 0.18 -0.55 8.40 8.08 2wofA1 ASP 182 HA -0.08 0.02 0.36 -0.75 4.63 4.16 2wofA1 ASP 182 HB2 -0.01 0.25 -0.12 -0.04 2.71 2.79 2wofA1 ASP 182 HB3 -0.00 -0.00 0.12 -0.04 2.70 2.77 2wofA1 ALA 183 H -0.16 0.22 -0.70 -0.55 8.40 7.21 2wofA1 ALA 183 HA -0.09 0.06 0.53 -0.75 4.34 4.09 2wofA1 ALA 183 HB3 -0.57 0.00 0.02 -0.04 1.41 0.82 2wofA1 HIS 184 H 0.16 0.23 0.21 -0.55 8.41 8.46 2wofA1 HIS 184 HA -0.11 0.18 0.94 -0.75 4.63 4.89 2wofA1 HIS 184 HB2 -0.06 0.05 0.04 -0.04 3.26 3.26 2wofA1 HIS 184 HB3 -0.07 -0.02 0.03 -0.04 3.20 3.10 2wofA1 HIS 184 HD2 -0.07 0.08 0.05 -0.04 6.97 6.98 2wofA1 HIS 184 HE1 -0.05 0.06 -0.23 -0.04 7.75 7.48 2wofA1 GLY 185 H -0.03 0.13 0.10 -0.55 8.43 8.08 2wofA1 GLY 185 HA2 0.05 0.02 0.43 -0.51 4.01 4.00 2wofA1 GLY 185 HA3 -0.02 0.01 0.24 -0.51 4.01 3.74 2wofA1 MET 186 H 0.03 0.05 0.13 -0.55 8.47 8.12 2wofA1 MET 186 HA -0.08 0.01 0.56 -0.75 4.52 4.26 2wofA1 MET 186 HB2 -0.06 0.14 0.09 -0.04 2.15 2.28 2wofA1 MET 186 HB3 -0.04 0.04 0.20 -0.04 2.03 2.20 2wofA1 MET 186 HG2 0.01 -0.19 -0.01 -0.04 2.63 2.40 2wofA1 MET 186 HG3 0.00 0.09 -0.39 -0.04 2.56 2.22 2wofA1 MET 186 HE3 0.03 0.06 -0.27 -0.04 2.10 1.87 2wofA1 VAL 187 H -0.21 0.72 0.36 -0.55 8.24 8.55 2wofA1 VAL 187 HA -0.09 0.02 0.71 -0.75 4.13 4.01 2wofA1 VAL 187 HB -0.26 0.09 0.20 -0.04 2.12 2.11 2wofA1 VAL 187 HG13 -0.06 -0.00 -0.10 -0.04 0.97 0.77 2wofA1 VAL 187 HG23 -0.41 -0.00 0.03 -0.04 0.95 0.53 2wofA1 LEU 188 H -0.03 0.07 0.17 -0.55 8.37 8.03 2wofA1 LEU 188 HA 0.01 0.30 0.83 -0.75 4.35 4.73 2wofA1 LEU 188 HB2 -0.09 -0.08 0.08 -0.04 1.64 1.50 2wofA1 LEU 188 HB3 -0.22 -0.10 0.13 -0.04 1.64 1.41 2wofA1 LEU 188 HG 0.00 0.13 -0.16 -0.04 1.64 1.57 2wofA1 LEU 188 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 2wofA1 LEU 188 HD23 0.07 0.05 -0.20 -0.04 0.89 0.78 2wofA1 LEU 189 H -0.28 0.19 0.18 -0.55 8.37 7.91 2wofA1 LEU 189 HA 0.02 0.15 0.34 -0.75 4.35 4.11 2wofA1 LEU 189 HB2 -0.08 0.12 0.18 -0.04 1.64 1.82 2wofA1 LEU 189 HB3 -0.48 -0.09 0.16 -0.04 1.64 1.19 2wofA1 LEU 189 HG -0.05 -0.06 -0.21 -0.04 1.64 1.28 2wofA1 LEU 189 HD13 -0.16 0.03 0.08 -0.04 0.93 0.83 2wofA1 LEU 189 HD23 0.11 0.01 0.01 -0.04 0.89 0.98 2wofA1 ASP 190 H -0.65 0.09 -0.16 -0.55 8.40 7.14 2wofA1 ASP 190 HA -0.02 0.07 0.41 -0.75 4.63 4.33 2wofA1 ASP 190 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 2wofA1 ASP 190 HB3 0.02 0.03 0.09 -0.04 2.70 2.79 2wofA1 ASP 191 H -0.04 0.24 -0.32 -0.55 8.40 7.73 2wofA1 ASP 191 HA -0.03 -0.00 0.44 -0.75 4.63 4.28 2wofA1 ASP 191 HB2 -0.02 0.23 0.09 -0.04 2.71 2.96 2wofA1 ASP 191 HB3 -0.09 -0.01 0.01 -0.04 2.70 2.57 2wofA1 PHE 192 H 0.31 0.49 -0.24 -0.55 8.34 8.35 2wofA1 PHE 192 HA 0.01 0.05 0.34 -0.75 4.62 4.27 2wofA1 PHE 192 HB2 0.01 0.16 0.17 -0.04 3.15 3.44 2wofA1 PHE 192 HB3 0.02 -0.01 -0.01 -0.04 3.06 3.02 2wofA1 PHE 192 HD2 0.05 0.04 0.04 -0.04 7.28 7.37 2wofA1 PHE 192 HE2 0.20 0.02 -0.03 -0.04 7.38 7.52 2wofA1 PHE 192 HZ 0.27 -0.00 -0.00 -0.04 7.32 7.54 2wofA1 ALA 193 H 0.11 0.27 -0.13 -0.55 8.40 8.10 2wofA1 ALA 193 HA 0.04 0.09 0.46 -0.75 4.34 4.18 2wofA1 ALA 193 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2wofA1 SER 194 H 0.02 0.67 0.04 -0.55 8.46 8.64 2wofA1 SER 194 HA -0.01 0.01 0.42 -0.75 4.49 4.16 2wofA1 SER 194 HB2 -0.01 0.12 0.09 -0.04 3.95 4.11 2wofA1 SER 194 HB3 -0.03 0.04 0.10 -0.04 3.93 4.00 2wofA1 VAL 195 H -0.05 0.71 -0.22 -0.55 8.24 8.13 2wofA1 VAL 195 HA -0.10 -0.06 0.20 -0.75 4.13 3.42 2wofA1 VAL 195 HB -0.11 0.21 0.10 -0.04 2.12 2.28 2wofA1 VAL 195 HG13 -0.12 -0.01 -0.30 -0.04 0.97 0.48 2wofA1 VAL 195 HG23 -0.12 -0.02 -0.07 -0.04 0.95 0.69 2wofA1 GLN 196 H -0.04 0.44 -0.29 -0.55 8.47 8.04 2wofA1 GLN 196 HA -0.11 0.00 0.45 -0.75 4.36 3.95 2wofA1 GLN 196 HB2 -0.04 0.04 0.15 -0.04 2.15 2.26 2wofA1 GLN 196 HB3 -0.02 0.06 0.19 -0.04 2.02 2.21 2wofA1 GLN 196 HG2 -0.04 0.00 0.02 -0.04 2.40 2.34 2wofA1 GLN 196 HG3 -0.05 -0.04 -0.15 -0.04 2.39 2.11 2wofA1 GLN 196 HE21 -0.07 0.28 0.12 -0.04 6.97 7.26 2wofA1 GLN 196 HE22 -0.07 -0.12 0.12 -0.04 7.69 7.58 2wofA1 ASN 197 H -0.04 0.74 -0.08 -0.55 8.53 8.60 2wofA1 ASN 197 HA -0.04 0.00 0.46 -0.75 4.76 4.43 2wofA1 ASN 197 HB2 -0.02 0.00 0.09 -0.04 2.88 2.91 2wofA1 ASN 197 HB3 -0.03 0.07 0.10 -0.04 2.79 2.89 2wofA1 ASN 197 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 2wofA1 ASN 197 HD22 -0.01 0.01 0.03 -0.04 7.74 7.72 2wofA1 ILE 198 H -0.07 0.62 -0.15 -0.55 8.25 8.10 2wofA1 ILE 198 HA -0.06 0.06 0.32 -0.75 4.18 3.74 2wofA1 ILE 198 HB -0.10 0.10 -0.02 -0.04 1.89 1.83 2wofA1 ILE 198 HG12 -0.05 0.16 -0.16 -0.04 1.49 1.40 2wofA1 ILE 198 HG13 -0.05 0.01 -0.06 -0.04 1.21 1.07 2wofA1 ILE 198 HG23 -0.08 -0.02 -0.32 -0.04 0.93 0.47 2wofA1 ILE 198 HD13 -0.05 -0.03 -0.28 -0.04 0.88 0.48 2wofA1 ILE 199 H -0.17 0.61 -0.16 -0.55 8.25 7.98 2wofA1 ILE 199 HA -0.40 -0.07 0.41 -0.75 4.18 3.37 2wofA1 ILE 199 HB -0.30 0.13 0.15 -0.04 1.89 1.83 2wofA1 ILE 199 HG12 -0.69 0.01 -0.08 -0.04 1.49 0.69 2wofA1 ILE 199 HG13 -1.69 -0.07 -0.03 -0.04 1.21 -0.61 2wofA1 ILE 199 HG23 -0.44 0.00 -0.17 -0.04 0.93 0.28 2wofA1 ILE 199 HD13 -0.33 -0.00 -0.13 -0.04 0.88 0.38 2wofA1 ASN 200 H -0.10 0.56 -0.18 -0.55 8.53 8.26 2wofA1 ASN 200 HA -0.01 -0.01 0.23 -0.75 4.76 4.22 2wofA1 ASN 200 HB2 -0.04 0.07 0.16 -0.04 2.88 3.03 2wofA1 ASN 200 HB3 -0.02 -0.09 0.01 -0.04 2.79 2.65 2wofA1 ASN 200 HD21 -0.03 0.00 0.02 -0.04 7.03 6.98 2wofA1 ASN 200 HD22 -0.02 -0.08 -0.00 -0.04 7.74 7.59 2wofA1 ASN 201 H -0.04 0.38 -0.40 -0.55 8.53 7.92 2wofA1 ASN 201 HA -0.00 0.11 0.83 -0.75 4.76 4.94 2wofA1 ASN 201 HB2 -0.02 0.08 0.08 -0.04 2.88 2.98 2wofA1 ASN 201 HB3 -0.01 -0.09 0.18 -0.04 2.79 2.83 2wofA1 ASN 201 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 2wofA1 ASN 201 HD22 -0.00 -0.00 0.05 -0.04 7.74 7.74 2wofA1 SER 202 H -0.00 0.65 -0.13 -0.55 8.46 8.43 2wofA1 SER 202 HA 0.02 0.10 1.02 -0.75 4.49 4.88 2wofA1 SER 202 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 2wofA1 SER 202 HB3 0.01 0.31 0.27 -0.04 3.93 4.47 2wofA1 GLU 203 H 0.03 0.23 0.19 -0.55 8.60 8.50 2wofA1 GLU 203 HA 0.03 0.14 0.44 -0.75 4.29 4.15 2wofA1 GLU 203 HB2 0.01 -0.04 0.13 -0.04 2.09 2.16 2wofA1 GLU 203 HB3 0.01 0.03 -0.02 -0.04 1.99 1.96 2wofA1 GLU 203 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 2wofA1 GLU 203 HG3 0.01 0.08 0.04 -0.04 2.34 2.43 2wofA1 GLU 204 H 0.03 0.12 0.03 -0.55 8.60 8.24 2wofA1 GLU 204 HA 0.01 0.10 0.41 -0.75 4.29 4.05 2wofA1 GLU 204 HB2 0.05 -0.00 0.03 -0.04 2.09 2.13 2wofA1 GLU 204 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 2wofA1 GLU 204 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2wofA1 GLU 204 HG3 0.01 0.03 0.06 -0.04 2.34 2.39 2wofA1 PHE 205 H 0.16 0.07 -0.55 -0.55 8.34 7.47 2wofA1 PHE 205 HA -0.03 0.04 0.30 -0.75 4.62 4.19 2wofA1 PHE 205 HB2 -0.03 -0.08 0.04 -0.04 3.15 3.03 2wofA1 PHE 205 HB3 -0.03 0.28 0.11 -0.04 3.06 3.38 2wofA1 PHE 205 HD2 -0.04 0.01 -0.17 -0.04 7.28 7.05 2wofA1 PHE 205 HE2 -0.05 0.03 -0.15 -0.04 7.38 7.17 2wofA1 PHE 205 HZ -0.06 0.04 -0.15 -0.04 7.32 7.11 2wofA1 ALA 206 H 0.13 0.57 0.04 -0.55 8.40 8.59 2wofA1 ALA 206 HA 0.00 0.03 0.44 -0.75 4.34 4.06 2wofA1 ALA 206 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2wofA1 ALA 207 H -0.02 0.56 -0.47 -0.55 8.40 7.93 2wofA1 ALA 207 HA -0.04 0.00 0.47 -0.75 4.34 4.02 2wofA1 ALA 207 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 2wofA1 ALA 208 H -0.13 0.59 0.06 -0.55 8.40 8.38 2wofA1 ALA 208 HA -0.11 -0.01 0.49 -0.75 4.34 3.96 2wofA1 ALA 208 HB3 -0.25 0.01 0.07 -0.04 1.41 1.21 2wofA1 VAL 209 H -0.32 0.65 -0.20 -0.55 8.24 7.82 2wofA1 VAL 209 HA -0.22 0.03 0.21 -0.75 4.13 3.40 2wofA1 VAL 209 HB -0.21 0.08 0.12 -0.04 2.12 2.06 2wofA1 VAL 209 HG13 -0.05 0.00 -0.23 -0.04 0.97 0.65 2wofA1 VAL 209 HG23 -0.47 -0.01 -0.08 -0.04 0.95 0.36 2wofA1 LYS 210 H -0.10 0.43 -0.35 -0.55 8.42 7.86 2wofA1 LYS 210 HA -0.04 0.17 0.34 -0.75 4.32 4.04 2wofA1 LYS 210 HB2 -0.03 0.00 0.11 -0.04 1.87 1.91 2wofA1 LYS 210 HB3 -0.04 0.11 0.21 -0.04 1.79 2.03 2wofA1 LYS 210 HG2 -0.02 -0.06 -0.04 -0.04 1.46 1.29 2wofA1 LYS 210 HG3 -0.03 -0.01 -0.35 -0.04 1.46 1.03 2wofA1 LYS 210 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 2wofA1 LYS 210 HD3 -0.01 -0.07 -0.05 -0.04 1.68 1.51 2wofA1 LYS 210 HE2 -0.02 0.29 0.05 -0.04 2.99 3.27 2wofA1 LYS 210 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.84 2wofA1 LYS 211 H -0.06 0.45 -0.09 -0.55 8.42 8.17 2wofA1 LYS 211 HA -0.03 -0.05 0.41 -0.75 4.32 3.90 2wofA1 LYS 211 HB2 -0.06 0.24 0.14 -0.04 1.87 2.15 2wofA1 LYS 211 HB3 -0.03 -0.07 0.01 -0.04 1.79 1.66 2wofA1 LYS 211 HG2 -0.03 -0.08 0.06 -0.04 1.46 1.36 2wofA1 LYS 211 HG3 -0.04 0.16 0.11 -0.04 1.46 1.65 2wofA1 LYS 211 HD2 -0.03 -0.08 -0.01 -0.04 1.69 1.54 2wofA1 LYS 211 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.55 2wofA1 LYS 211 HE2 -0.05 0.14 0.02 -0.04 2.99 3.07 2wofA1 LYS 211 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 2wofA1 ARG 212 H -0.06 0.36 -0.56 -0.55 8.46 7.64 2wofA1 ARG 212 HA -0.02 -0.03 0.14 -0.75 4.34 3.67 2wofA1 ARG 212 HB2 -0.05 0.05 0.06 -0.04 1.90 1.91 2wofA1 ARG 212 HB3 -0.03 -0.03 0.12 -0.04 1.80 1.82 2wofA1 ARG 212 HG2 -0.06 -0.10 -0.03 -0.04 1.67 1.43 2wofA1 ARG 212 HG3 -0.11 0.10 -0.04 -0.04 1.67 1.58 2wofA1 ARG 212 HD2 -0.06 -0.02 -0.12 -0.04 3.22 2.97 2wofA1 ARG 212 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 2wofA1 GLY 213 H -0.02 0.60 -0.68 -0.55 8.43 7.78 2wofA1 GLY 213 HA2 -0.01 -0.03 0.26 -0.51 4.01 3.72 2wofA1 GLY 213 HA3 -0.00 0.03 0.40 -0.51 4.01 3.93 2wofA1 ILE 214 H -0.02 0.37 -0.07 -0.55 8.25 7.97 2wofA1 ILE 214 HA -0.00 0.12 0.79 -0.75 4.18 4.33 2wofA1 ILE 214 HB -0.03 0.09 -0.16 -0.04 1.89 1.75 2wofA1 ILE 214 HG12 0.01 0.02 -0.22 -0.04 1.49 1.25 2wofA1 ILE 214 HG13 -0.01 0.14 -0.33 -0.04 1.21 0.97 2wofA1 ILE 214 HG23 -0.00 -0.05 -0.37 -0.04 0.93 0.47 2wofA1 ILE 214 HD13 -0.00 -0.02 -0.15 -0.04 0.88 0.67 2wofA1 THR 215 H -0.00 0.16 0.12 -0.55 8.28 8.01 2wofA1 THR 215 HA -0.01 0.16 0.34 -0.75 4.39 4.14 2wofA1 THR 215 HB -0.00 -0.02 0.02 -0.04 4.32 4.27 2wofA1 THR 215 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.15 2wofA1 ASP 216 H -0.00 0.13 -0.04 -0.55 8.40 7.94 2wofA1 ASP 216 HA 0.00 0.21 0.91 -0.75 4.63 4.99 2wofA1 ASP 216 HB2 -0.00 0.06 0.01 -0.04 2.71 2.73 2wofA1 ASP 216 HB3 -0.00 0.03 0.16 -0.04 2.70 2.84 2wofA1 ALA 217 H 0.01 0.24 0.01 -0.55 8.40 8.11 2wofA1 ALA 217 HA 0.02 0.14 0.25 -0.75 4.34 3.99 2wofA1 ALA 217 HB3 0.04 0.04 0.05 -0.04 1.41 1.49 2wofA1 LYS 218 H 0.01 0.01 -0.40 -0.55 8.42 7.49 2wofA1 LYS 218 HA 0.01 0.17 0.57 -0.75 4.32 4.30 2wofA1 LYS 218 HB2 0.00 -0.05 -0.02 -0.04 1.87 1.77 2wofA1 LYS 218 HB3 -0.00 0.04 0.02 -0.04 1.79 1.80 2wofA1 LYS 218 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 2wofA1 LYS 218 HG3 0.00 0.05 0.04 -0.04 1.46 1.51 2wofA1 LYS 218 HD2 0.01 -0.20 -0.04 -0.04 1.69 1.42 2wofA1 LYS 218 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 2wofA1 LYS 218 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 2wofA1 LYS 218 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2wofA1 LYS 219 H 0.00 0.37 -0.34 -0.55 8.42 7.90 2wofA1 LYS 219 HA -0.01 0.16 0.81 -0.75 4.32 4.52 2wofA1 LYS 219 HB2 -0.00 0.12 0.12 -0.04 1.87 2.06 2wofA1 LYS 219 HB3 -0.01 0.06 0.28 -0.04 1.79 2.08 2wofA1 LYS 219 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 2wofA1 LYS 219 HG3 -0.01 -0.10 -0.16 -0.04 1.46 1.15 2wofA1 LYS 219 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.67 2wofA1 LYS 219 HD3 -0.01 0.08 0.05 -0.04 1.68 1.76 2wofA1 LYS 219 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2wofA1 LYS 219 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2wofA1 VAL 220 H 0.01 0.27 -0.40 -0.55 8.24 7.57 2wofA1 VAL 220 HA 0.02 0.25 0.90 -0.75 4.13 4.55 2wofA1 VAL 220 HB 0.07 0.14 0.11 -0.04 2.12 2.41 2wofA1 VAL 220 HG13 0.15 -0.02 -0.27 -0.04 0.97 0.79 2wofA1 VAL 220 HG23 0.05 -0.03 -0.11 -0.04 0.95 0.83 2wofA1 ILE 221 H -0.02 0.91 0.37 -0.55 8.25 8.95 2wofA1 ILE 221 HA -0.17 0.10 0.76 -0.75 4.18 4.12 2wofA1 ILE 221 HB -0.43 -0.04 0.03 -0.04 1.89 1.41 2wofA1 ILE 221 HG12 -0.12 0.07 -0.17 -0.04 1.49 1.23 2wofA1 ILE 221 HG13 -0.34 -0.11 -0.13 -0.04 1.21 0.58 2wofA1 ILE 221 HG23 -1.04 0.03 -0.11 -0.04 0.93 -0.23 2wofA1 ILE 221 HD13 -0.17 0.02 -0.19 -0.04 0.88 0.51 2wofA1 THR 222 H -0.12 0.12 0.18 -0.55 8.28 7.90 2wofA1 THR 222 HA -0.05 0.21 0.73 -0.75 4.39 4.52 2wofA1 THR 222 HB -0.10 -0.01 -0.11 -0.04 4.32 4.07 2wofA1 THR 222 HG23 -0.17 0.02 -0.11 -0.04 1.22 0.91 2wofA1 THR 223 H -0.00 0.44 0.29 -0.55 8.28 8.46 2wofA1 THR 223 HA 0.06 0.15 0.61 -0.75 4.39 4.46 2wofA1 THR 223 HB 0.11 0.05 -0.12 -0.04 4.32 4.32 2wofA1 THR 223 HG23 0.30 0.05 -0.01 -0.04 1.22 1.52 2wofA1 PRO 224 HA -0.10 0.31 0.84 -0.51 4.44 4.98 2wofA1 PRO 224 HB2 -0.27 0.01 -0.10 -0.04 2.28 1.88 2wofA1 PRO 224 HB3 -0.27 -0.01 -0.00 -0.04 2.02 1.70 2wofA1 PRO 224 HG2 -0.72 0.03 0.08 -0.04 2.03 1.38 2wofA1 PRO 224 HG3 -1.28 -0.02 0.01 -0.04 2.03 0.70 2wofA1 PRO 224 HD2 -0.04 0.10 0.21 -0.04 3.68 3.91 2wofA1 PRO 224 HD3 -0.15 0.15 0.14 -0.04 3.65 3.75 2wofA1 LEU 225 H -0.06 0.72 0.39 -0.55 8.37 8.87 2wofA1 LEU 225 HA -0.02 0.12 0.87 -0.75 4.35 4.57 2wofA1 LEU 225 HB2 0.13 -0.05 -0.04 -0.04 1.64 1.63 2wofA1 LEU 225 HB3 0.07 0.13 -0.07 -0.04 1.64 1.73 2wofA1 LEU 225 HG -0.23 0.00 -0.10 -0.04 1.64 1.27 2wofA1 LEU 225 HD13 0.06 -0.05 -0.50 -0.04 0.93 0.41 2wofA1 LEU 225 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.62 2wofA1 THR 226 H -0.04 0.10 0.17 -0.55 8.28 7.96 2wofA1 THR 226 HA -0.08 0.16 0.73 -0.75 4.39 4.44 2wofA1 THR 226 HB -0.07 -0.12 0.20 -0.04 4.32 4.30 2wofA1 THR 226 HG23 -0.18 0.03 0.09 -0.04 1.22 1.12 2wofA1 VAL 227 H -0.06 0.14 0.19 -0.55 8.24 7.96 2wofA1 VAL 227 HA -0.05 0.18 0.46 -0.75 4.13 3.96 2wofA1 VAL 227 HB -0.16 -0.02 -0.02 -0.04 2.12 1.88 2wofA1 VAL 227 HG13 -0.20 0.01 -0.18 -0.04 0.97 0.55 2wofA1 VAL 227 HG23 -0.06 0.05 -0.11 -0.04 0.95 0.79 2wofA1 GLY 228 H 0.01 -0.07 0.05 -0.55 8.43 7.87 2wofA1 GLY 228 HA2 0.03 0.01 0.32 -0.51 4.01 3.87 2wofA1 GLY 228 HA3 0.17 0.20 0.55 -0.51 4.01 4.41 2wofA1 TYR 229 H -0.20 0.24 0.13 -0.55 8.29 7.91 2wofA1 TYR 229 HA -0.17 0.06 0.66 -0.75 4.56 4.36 2wofA1 TYR 229 HB2 -0.21 0.11 -0.24 -0.04 3.06 2.67 2wofA1 TYR 229 HB3 -0.29 0.07 0.05 -0.04 2.98 2.76 2wofA1 TYR 229 HD2 -0.68 0.09 -0.02 -0.04 7.15 6.50 2wofA1 TYR 229 HE2 -0.77 0.05 0.03 -0.04 6.85 6.12 2wofA1 PHE 230 H -0.69 0.04 0.10 -0.55 8.34 7.23 2wofA1 PHE 230 HA -0.92 0.26 0.79 -0.75 4.62 4.00 2wofA1 PHE 230 HB2 -0.20 -0.13 -0.04 -0.04 3.15 2.73 2wofA1 PHE 230 HB3 -0.13 0.02 0.11 -0.04 3.06 3.03 2wofA1 PHE 230 HD2 0.08 -0.03 -0.16 -0.04 7.28 7.12 2wofA1 PHE 230 HE2 0.23 0.13 0.01 -0.04 7.38 7.71 2wofA1 PHE 230 HZ 0.32 0.16 0.00 -0.04 7.32 7.76 2wofA1 ASP 231 H -2.22 0.16 0.08 -0.55 8.40 5.87 2wofA1 ASP 231 HA -0.64 0.08 0.35 -0.75 4.63 3.66 2wofA1 ASP 231 HB2 -0.53 0.02 -0.21 -0.04 2.71 1.95 2wofA1 ASP 231 HB3 -0.07 0.18 -0.00 -0.04 2.70 2.77 2wofA1 GLY 232 H -0.38 -0.02 -0.23 -0.55 8.43 7.25 2wofA1 GLY 232 HA2 -0.11 0.04 0.30 -0.51 4.01 3.73 2wofA1 GLY 232 HA3 -0.09 0.20 0.46 -0.51 4.01 4.07 2wofA1 LYS 233 H -0.08 0.62 -0.44 -0.55 8.42 7.96 2wofA1 LYS 233 HA -0.04 0.09 0.23 -0.75 4.32 3.84 2wofA1 LYS 233 HB2 0.01 -0.02 -0.02 -0.04 1.87 1.80 2wofA1 LYS 233 HB3 -0.04 -0.01 0.09 -0.04 1.79 1.79 2wofA1 LYS 233 HG2 0.06 0.29 0.10 -0.04 1.46 1.87 2wofA1 LYS 233 HG3 0.10 -0.04 0.04 -0.04 1.46 1.52 2wofA1 LYS 233 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2wofA1 LYS 233 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 2wofA1 LYS 233 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 2wofA1 LYS 233 HE3 0.06 0.09 0.04 -0.04 2.99 3.14 2wofA1 ASP 234 H -0.06 -0.09 -0.51 -0.55 8.40 7.19 2wofA1 ASP 234 HA -0.09 0.21 0.70 -0.75 4.63 4.70 2wofA1 ASP 234 HB2 -0.04 0.06 0.02 -0.04 2.71 2.71 2wofA1 ASP 234 HB3 -0.15 0.04 -0.04 -0.04 2.70 2.51 2wofA1 GLY 235 H -0.06 0.52 -0.23 -0.55 8.43 8.11 2wofA1 GLY 235 HA2 -0.04 0.05 0.26 -0.51 4.01 3.77 2wofA1 GLY 235 HA3 -0.04 0.12 0.49 -0.51 4.01 4.07 2wofA1 LEU 236 H -0.06 -0.04 -0.16 -0.55 8.37 7.57 2wofA1 LEU 236 HA -0.05 0.19 0.60 -0.75 4.35 4.34 2wofA1 LEU 236 HB2 -0.05 -0.10 -0.11 -0.04 1.64 1.34 2wofA1 LEU 236 HB3 -0.05 0.09 -0.15 -0.04 1.64 1.49 2wofA1 LEU 236 HG -0.07 0.04 -0.38 -0.04 1.64 1.19 2wofA1 LEU 236 HD13 -0.13 0.01 -0.16 -0.04 0.93 0.61 2wofA1 LEU 236 HD23 -0.08 0.03 -0.27 -0.04 0.89 0.52 2wofA1 LYS 237 H -0.03 0.16 0.14 -0.55 8.42 8.13 2wofA1 LYS 237 HA -0.01 0.05 0.42 -0.75 4.32 4.03 2wofA1 LYS 237 HB2 -0.01 0.08 0.08 -0.04 1.87 1.98 2wofA1 LYS 237 HB3 -0.01 0.03 0.15 -0.04 1.79 1.92 2wofA1 LYS 237 HG2 0.01 -0.26 -0.22 -0.04 1.46 0.95 2wofA1 LYS 237 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 2wofA1 LYS 237 HD2 -0.01 0.08 0.00 -0.04 1.69 1.72 2wofA1 LYS 237 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.57 2wofA1 LYS 237 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 2wofA1 LYS 237 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.95 2wofA1 GLN 238 H 0.03 0.10 0.20 -0.55 8.47 8.25 2wofA1 GLN 238 HA 0.07 0.25 0.48 -0.75 4.36 4.40 2wofA1 GLN 238 HB2 0.10 -0.03 0.12 -0.04 2.15 2.30 2wofA1 GLN 238 HB3 0.06 -0.04 0.11 -0.04 2.02 2.10 2wofA1 GLN 238 HG2 0.08 -0.03 0.03 -0.04 2.40 2.43 2wofA1 GLN 238 HG3 0.15 0.05 0.03 -0.04 2.39 2.58 2wofA1 GLN 238 HE21 -0.13 0.43 0.15 -0.04 6.97 7.38 2wofA1 GLN 238 HE22 0.07 -0.02 0.09 -0.04 7.69 7.78 2wofA1 ASP 239 H 0.03 -0.02 -0.10 -0.55 8.40 7.77 2wofA1 ASP 239 HA -0.01 0.22 0.64 -0.75 4.63 4.72 2wofA1 ASP 239 HB2 -0.01 -0.05 -0.07 -0.04 2.71 2.54 2wofA1 ASP 239 HB3 -0.03 0.01 0.00 -0.04 2.70 2.64 2wofA1 ALA 240 H 0.03 0.12 -0.33 -0.55 8.40 7.67 2wofA1 ALA 240 HA -0.03 0.02 0.47 -0.75 4.34 4.05 2wofA1 ALA 240 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.35 2wofA1 ARG 241 H -0.05 0.04 0.18 -0.55 8.46 8.08 2wofA1 ARG 241 HA 0.09 0.19 0.66 -0.75 4.34 4.53 2wofA1 ARG 241 HB2 -0.09 0.09 0.17 -0.04 1.90 2.03 2wofA1 ARG 241 HB3 -0.07 -0.20 0.22 -0.04 1.80 1.71 2wofA1 ARG 241 HG2 -0.05 -0.11 -0.14 -0.04 1.67 1.32 2wofA1 ARG 241 HG3 -0.02 0.12 0.00 -0.04 1.67 1.74 2wofA1 ARG 241 HD2 -0.08 0.02 0.10 -0.04 3.22 3.22 2wofA1 ARG 241 HD3 -0.08 -0.04 -0.05 -0.04 3.22 3.02 2wofA1 LEU 242 H -0.01 0.28 0.23 -0.55 8.37 8.32 2wofA1 LEU 242 HA -0.06 0.25 1.03 -0.75 4.35 4.80 2wofA1 LEU 242 HB2 -0.07 0.00 0.00 -0.04 1.64 1.53 2wofA1 LEU 242 HB3 -0.09 0.01 -0.04 -0.04 1.64 1.47 2wofA1 LEU 242 HG -0.02 0.16 -0.41 -0.04 1.64 1.33 2wofA1 LEU 242 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2wofA1 LEU 242 HD23 -0.05 -0.01 -0.24 -0.04 0.89 0.55 2wofA1 LEU 243 H -0.10 0.57 0.37 -0.55 8.37 8.66 2wofA1 LEU 243 HA -0.12 0.14 0.59 -0.75 4.35 4.20 2wofA1 LEU 243 HB2 -0.12 -0.08 0.02 -0.04 1.64 1.42 2wofA1 LEU 243 HB3 -0.13 0.09 0.08 -0.04 1.64 1.64 2wofA1 LEU 243 HG -0.10 -0.07 -0.35 -0.04 1.64 1.08 2wofA1 LEU 243 HD13 -0.16 -0.02 -0.11 -0.04 0.93 0.61 2wofA1 LEU 243 HD23 -0.13 0.04 -0.01 -0.04 0.89 0.74 2wofA1 LYS 244 H -0.15 0.55 0.26 -0.55 8.42 8.53 2wofA1 LYS 244 HA -0.19 0.27 1.08 -0.75 4.32 4.73 2wofA1 LYS 244 HB2 -0.39 0.05 -0.02 -0.04 1.87 1.47 2wofA1 LYS 244 HB3 -0.34 0.01 -0.03 -0.04 1.79 1.39 2wofA1 LYS 244 HG2 -0.37 0.03 -0.11 -0.04 1.46 0.97 2wofA1 LYS 244 HG3 -0.40 -0.09 -0.16 -0.04 1.46 0.77 2wofA1 LYS 244 HD2 -1.83 0.02 -0.10 -0.04 1.69 -0.26 2wofA1 LYS 244 HD3 -1.38 0.03 -0.10 -0.04 1.68 0.19 2wofA1 LYS 244 HE2 -0.39 0.00 -0.13 -0.04 2.99 2.43 2wofA1 LYS 244 HE3 -0.42 -0.05 -0.11 -0.04 2.99 2.36 2wofA1 VAL 245 H -0.11 0.35 0.31 -0.55 8.24 8.24 2wofA1 VAL 245 HA -0.07 0.33 1.01 -0.75 4.13 4.65 2wofA1 VAL 245 HB -0.11 -0.13 0.17 -0.04 2.12 2.01 2wofA1 VAL 245 HG13 -0.14 0.01 -0.18 -0.04 0.97 0.62 2wofA1 VAL 245 HG23 -0.14 0.02 -0.26 -0.04 0.95 0.53 2wofA1 ILE 246 H -0.02 0.53 0.38 -0.55 8.25 8.59 2wofA1 ILE 246 HA -0.09 0.19 0.91 -0.75 4.18 4.44 2wofA1 ILE 246 HB 0.00 0.00 0.13 -0.04 1.89 1.98 2wofA1 ILE 246 HG12 -0.01 -0.09 -0.12 -0.04 1.49 1.23 2wofA1 ILE 246 HG13 -0.21 0.04 0.00 -0.04 1.21 1.00 2wofA1 ILE 246 HG23 -0.34 0.01 -0.03 -0.04 0.93 0.53 2wofA1 ILE 246 HD13 -0.14 0.03 0.07 -0.04 0.88 0.79 2wofA1 SER 247 H -0.22 0.26 0.28 -0.55 8.46 8.24 2wofA1 SER 247 HA -0.07 0.34 1.15 -0.75 4.49 5.15 2wofA1 SER 247 HB2 0.03 0.04 0.05 -0.04 3.95 4.03 2wofA1 SER 247 HB3 0.05 0.03 -0.05 -0.04 3.93 3.93 2wofA1 TYR 248 H 0.07 0.59 0.36 -0.55 8.29 8.77 2wofA1 TYR 248 HA 0.09 0.24 0.87 -0.75 4.56 5.01 2wofA1 TYR 248 HB2 0.02 -0.15 -0.12 -0.04 3.06 2.77 2wofA1 TYR 248 HB3 0.19 0.30 -0.01 -0.04 2.98 3.42 2wofA1 TYR 248 HD2 0.04 0.08 -0.30 -0.04 7.15 6.92 2wofA1 TYR 248 HE2 0.15 0.04 -0.11 -0.04 6.85 6.89 2wofA1 LEU 249 H 0.26 0.67 0.27 -0.55 8.37 9.03 2wofA1 LEU 249 HA 0.06 0.18 0.94 -0.75 4.35 4.77 2wofA1 LEU 249 HB2 0.08 0.01 -0.02 -0.04 1.64 1.66 2wofA1 LEU 249 HB3 0.09 0.05 0.06 -0.04 1.64 1.79 2wofA1 LEU 249 HG -0.03 0.02 -0.40 -0.04 1.64 1.20 2wofA1 LEU 249 HD13 0.01 0.03 -0.10 -0.04 0.93 0.83 2wofA1 LEU 249 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2wofA1 ASP 250 H 0.01 0.99 0.36 -0.55 8.40 9.21 2wofA1 ASP 250 HA 0.06 -0.07 0.64 -0.75 4.63 4.51 2wofA1 ASP 250 HB2 -0.02 0.05 0.06 -0.04 2.71 2.76 2wofA1 ASP 250 HB3 -0.01 0.06 0.25 -0.04 2.70 2.96 2wofA1 VAL 251 H -0.15 0.12 0.11 -0.55 8.24 7.77 2wofA1 VAL 251 HA -0.08 0.29 0.99 -0.75 4.13 4.58 2wofA1 VAL 251 HB -0.11 -0.01 0.18 -0.04 2.12 2.14 2wofA1 VAL 251 HG13 -0.25 0.06 -0.13 -0.04 0.97 0.62 2wofA1 VAL 251 HG23 -0.41 0.04 -0.08 -0.04 0.95 0.46 2wofA1 GLY 252 H -0.02 0.04 -0.17 -0.55 8.43 7.73 2wofA1 GLY 252 HA2 -0.01 0.02 0.28 -0.51 4.01 3.80 2wofA1 GLY 252 HA3 -0.02 0.21 0.54 -0.51 4.01 4.23 2wofA1 ASP 253 H 0.01 0.06 -0.26 -0.55 8.40 7.66 2wofA1 ASP 253 HA -0.02 0.27 0.74 -0.75 4.63 4.87 2wofA1 ASP 253 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 2wofA1 ASP 253 HB3 0.06 0.10 0.01 -0.04 2.70 2.83 2wofA1 GLY 254 H -0.01 0.04 -0.51 -0.55 8.43 7.41 2wofA1 GLY 254 HA2 -0.02 0.04 0.24 -0.51 4.01 3.76 2wofA1 GLY 254 HA3 -0.16 0.11 0.46 -0.51 4.01 3.91 2wofA1 ASN 255 H 0.07 -0.05 -0.56 -0.55 8.53 7.44 2wofA1 ASN 255 HA 0.13 0.22 0.84 -0.75 4.76 5.19 2wofA1 ASN 255 HB2 -0.02 -0.01 -0.22 -0.04 2.88 2.59 2wofA1 ASN 255 HB3 0.09 -0.02 -0.05 -0.04 2.79 2.76 2wofA1 ASN 255 HD21 -0.28 0.05 0.01 -0.04 7.03 6.77 2wofA1 ASN 255 HD22 -0.07 0.66 0.12 -0.04 7.74 8.41 2wofA1 TYR 256 H 0.01 0.20 -0.09 -0.55 8.29 7.87 2wofA1 TYR 256 HA 0.25 0.19 0.34 -0.75 4.56 4.59 2wofA1 TYR 256 HB2 -0.06 0.07 -0.20 -0.04 3.06 2.83 2wofA1 TYR 256 HB3 -0.07 -0.09 -0.04 -0.04 2.98 2.74 2wofA1 TYR 256 HD2 -0.64 -0.01 -0.25 -0.04 7.15 6.20 2wofA1 TYR 256 HE2 -1.13 0.03 -0.11 -0.04 6.85 5.60 2wofA1 TRP 257 H -0.70 0.05 -0.38 -0.55 7.97 6.40 2wofA1 TRP 257 HA -0.67 0.04 0.25 -0.75 4.62 3.48 2wofA1 TRP 257 HB2 -0.17 0.02 -0.07 -0.04 3.23 2.97 2wofA1 TRP 257 HB3 -0.07 0.14 -0.02 -0.04 3.23 3.24 2wofA1 TRP 257 HD1 -0.39 -0.01 -0.02 -0.04 7.22 6.76 2wofA1 TRP 257 HE1 -0.36 0.05 -0.08 -0.04 10.20 9.76 2wofA1 TRP 257 HE3 -0.36 0.02 -0.01 -0.04 7.59 7.20 2wofA1 TRP 257 HZ2 0.04 0.01 -0.26 -0.04 7.44 7.19 2wofA1 TRP 257 HZ3 0.11 -0.01 -0.05 -0.04 7.13 7.14 2wofA1 TRP 257 HH2 0.13 -0.03 -0.04 -0.04 7.19 7.21 2wofA1 ALA 258 H 0.13 0.45 -0.61 -0.55 8.40 7.82 2wofA1 ALA 258 HA 0.57 0.08 0.40 -0.75 4.34 4.63 2wofA1 ALA 258 HB3 -0.06 -0.00 0.06 -0.04 1.41 1.37 2wofA1 HIS 259 H 0.34 0.38 -0.56 -0.55 8.41 8.02 2wofA1 HIS 259 HA 0.22 0.29 0.92 -0.75 4.63 5.30 2wofA1 HIS 259 HB2 0.22 0.00 0.31 -0.04 3.26 3.76 2wofA1 HIS 259 HB3 0.16 -0.03 0.16 -0.04 3.20 3.44 2wofA1 HIS 259 HD2 0.15 -0.11 -0.10 -0.04 6.97 6.87 2wofA1 HIS 259 HE1 0.12 0.30 -0.50 -0.04 7.75 7.62 2wofA1 PRO 260 HA -0.03 0.12 0.58 -0.51 4.44 4.60 2wofA1 PRO 260 HB2 0.09 -0.16 0.02 -0.04 2.28 2.19 2wofA1 PRO 260 HB3 0.18 0.13 0.13 -0.04 2.02 2.41 2wofA1 PRO 260 HG2 0.13 -0.04 0.07 -0.04 2.03 2.16 2wofA1 PRO 260 HG3 0.20 0.06 -0.20 -0.04 2.03 2.04 2wofA1 PRO 260 HD2 0.18 0.21 0.05 -0.04 3.68 4.07 2wofA1 PRO 260 HD3 0.30 0.18 -0.25 -0.04 3.65 3.83 2wofA1 ILE 261 H -0.17 0.64 0.32 -0.55 8.25 8.50 2wofA1 ILE 261 HA 0.01 0.18 0.81 -0.75 4.18 4.42 2wofA1 ILE 261 HB -0.07 -0.03 0.14 -0.04 1.89 1.89 2wofA1 ILE 261 HG12 0.02 0.07 -0.09 -0.04 1.49 1.45 2wofA1 ILE 261 HG13 0.03 0.03 -0.28 -0.04 1.21 0.94 2wofA1 ILE 261 HG23 -0.05 -0.00 -0.06 -0.04 0.93 0.78 2wofA1 ILE 261 HD13 0.01 -0.03 -0.28 -0.04 0.88 0.54 2wofA1 GLU 262 H 0.03 0.28 -0.04 -0.55 8.60 8.32 2wofA1 GLU 262 HA 0.04 -0.04 0.30 -0.75 4.29 3.84 2wofA1 GLU 262 HB2 0.09 -0.01 0.14 -0.04 2.09 2.27 2wofA1 GLU 262 HB3 0.07 0.06 0.08 -0.04 1.99 2.15 2wofA1 GLU 262 HG2 0.14 0.35 0.12 -0.04 2.34 2.91 2wofA1 GLU 262 HG3 0.14 -0.07 0.01 -0.04 2.34 2.38 2wofA1 ASN 263 H 0.05 0.07 0.21 -0.55 8.53 8.32 2wofA1 ASN 263 HA 0.07 -0.17 0.28 -0.75 4.76 4.19 2wofA1 ASN 263 HB2 0.03 0.53 -0.17 -0.04 2.88 3.23 2wofA1 ASN 263 HB3 0.03 -0.27 0.13 -0.04 2.79 2.64 2wofA1 ASN 263 HD21 0.06 -0.10 -0.10 -0.04 7.03 6.85 2wofA1 ASN 263 HD22 0.04 0.49 -0.19 -0.04 7.74 8.05 2wofA1 LEU 264 H -0.02 0.23 -0.07 -0.55 8.37 7.97 2wofA1 LEU 264 HA -0.02 0.29 1.05 -0.75 4.35 4.92 2wofA1 LEU 264 HB2 -0.06 0.06 -0.15 -0.04 1.64 1.45 2wofA1 LEU 264 HB3 -0.05 0.12 0.03 -0.04 1.64 1.71 2wofA1 LEU 264 HG 0.02 -0.05 -0.24 -0.04 1.64 1.33 2wofA1 LEU 264 HD13 -0.10 0.02 -0.03 -0.04 0.93 0.77 2wofA1 LEU 264 HD23 -0.34 -0.00 -0.14 -0.04 0.89 0.37 2wofA1 VAL 265 H 0.00 0.59 0.25 -0.55 8.24 8.53 2wofA1 VAL 265 HA -0.01 0.36 1.08 -0.75 4.13 4.81 2wofA1 VAL 265 HB -0.04 -0.07 0.04 -0.04 2.12 2.01 2wofA1 VAL 265 HG13 -0.17 0.00 -0.15 -0.04 0.97 0.61 2wofA1 VAL 265 HG23 0.02 0.04 -0.33 -0.04 0.95 0.65 2wofA1 ALA 266 H -0.01 0.48 0.34 -0.55 8.40 8.67 2wofA1 ALA 266 HA 0.01 0.22 1.15 -0.75 4.34 4.96 2wofA1 ALA 266 HB3 0.03 -0.01 0.03 -0.04 1.41 1.41 2wofA1 VAL 267 H -0.06 0.62 0.34 -0.55 8.24 8.59 2wofA1 VAL 267 HA -0.14 0.27 1.15 -0.75 4.13 4.66 2wofA1 VAL 267 HB -0.08 -0.07 0.11 -0.04 2.12 2.04 2wofA1 VAL 267 HG13 -0.11 -0.01 -0.24 -0.04 0.97 0.57 2wofA1 VAL 267 HG23 -0.15 0.02 -0.21 -0.04 0.95 0.57 2wofA1 VAL 268 H -0.11 0.88 0.37 -0.55 8.24 8.83 2wofA1 VAL 268 HA -0.08 0.14 0.83 -0.75 4.13 4.27 2wofA1 VAL 268 HB -0.11 0.06 0.05 -0.04 2.12 2.08 2wofA1 VAL 268 HG13 -0.08 -0.02 -0.40 -0.04 0.97 0.42 2wofA1 VAL 268 HG23 -0.13 -0.01 -0.28 -0.04 0.95 0.50 2wofA1 ASP 269 H -0.06 0.68 0.30 -0.55 8.40 8.77 2wofA1 ASP 269 HA -0.05 0.28 0.94 -0.75 4.63 5.04 2wofA1 ASP 269 HB2 -0.04 0.06 0.06 -0.04 2.71 2.74 2wofA1 ASP 269 HB3 -0.04 0.00 0.20 -0.04 2.70 2.83 2wofA1 LEU 270 H -0.05 0.64 0.24 -0.55 8.37 8.65 2wofA1 LEU 270 HA -0.05 0.09 0.25 -0.75 4.35 3.88 2wofA1 LEU 270 HB2 -0.06 0.06 0.02 -0.04 1.64 1.62 2wofA1 LEU 270 HB3 -0.05 0.01 0.01 -0.04 1.64 1.57 2wofA1 LEU 270 HG -0.07 0.01 -0.17 -0.04 1.64 1.37 2wofA1 LEU 270 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.68 2wofA1 LEU 270 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.71 2wofA1 GLU 271 H -0.05 0.06 -0.09 -0.55 8.60 7.98 2wofA1 GLU 271 HA -0.04 0.23 0.80 -0.75 4.29 4.53 2wofA1 GLU 271 HB2 -0.05 -0.06 0.10 -0.04 2.09 2.04 2wofA1 GLU 271 HB3 -0.04 0.05 0.02 -0.04 1.99 1.99 2wofA1 GLU 271 HG2 -0.07 -0.01 -0.10 -0.04 2.34 2.12 2wofA1 GLU 271 HG3 -0.10 -0.00 0.02 -0.04 2.34 2.22 2wofA1 GLN 272 H -0.03 0.00 -0.14 -0.55 8.47 7.76 2wofA1 GLN 272 HA -0.02 0.14 0.58 -0.75 4.36 4.31 2wofA1 GLN 272 HB2 -0.03 -0.01 0.01 -0.04 2.15 2.08 2wofA1 GLN 272 HB3 -0.02 0.05 0.01 -0.04 2.02 2.02 2wofA1 GLN 272 HG2 -0.02 0.04 -0.02 -0.04 2.40 2.36 2wofA1 GLN 272 HG3 -0.03 -0.11 0.01 -0.04 2.39 2.22 2wofA1 GLN 272 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 2wofA1 GLN 272 HE22 -0.02 -0.06 -0.01 -0.04 7.69 7.56 2wofA1 LYS 273 H -0.03 0.01 -0.72 -0.55 8.42 7.12 2wofA1 LYS 273 HA -0.04 -0.01 0.22 -0.75 4.32 3.73 2wofA1 LYS 273 HB2 -0.02 0.17 -0.11 -0.04 1.87 1.87 2wofA1 LYS 273 HB3 -0.02 -0.07 0.20 -0.04 1.79 1.85 2wofA1 LYS 273 HG2 -0.02 -0.05 0.00 -0.04 1.46 1.35 2wofA1 LYS 273 HG3 -0.02 0.12 -0.16 -0.04 1.46 1.37 2wofA1 LYS 273 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 2wofA1 LYS 273 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 2wofA1 LYS 273 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 2wofA1 LYS 273 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2wofA1 LYS 274 H -0.04 0.24 -0.11 -0.55 8.42 7.95 2wofA1 LYS 274 HA -0.04 0.09 0.11 -0.75 4.32 3.73 2wofA1 LYS 274 HB2 -0.03 -0.06 0.14 -0.04 1.87 1.88 2wofA1 LYS 274 HB3 -0.02 0.23 -0.07 -0.04 1.79 1.89 2wofA1 LYS 274 HG2 -0.03 -0.09 -0.21 -0.04 1.46 1.09 2wofA1 LYS 274 HG3 -0.03 0.01 -0.35 -0.04 1.46 1.05 2wofA1 LYS 274 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 2wofA1 LYS 274 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.59 2wofA1 LYS 274 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2wofA1 LYS 274 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.85 2wofA1 ILE 275 H -0.04 0.16 0.07 -0.55 8.25 7.88 2wofA1 ILE 275 HA -0.06 0.16 0.64 -0.75 4.18 4.16 2wofA1 ILE 275 HB -0.01 -0.03 0.11 -0.04 1.89 1.91 2wofA1 ILE 275 HG12 -0.10 0.02 -0.14 -0.04 1.49 1.22 2wofA1 ILE 275 HG13 -0.07 0.06 -0.03 -0.04 1.21 1.13 2wofA1 ILE 275 HG23 -0.00 -0.04 -0.15 -0.04 0.93 0.70 2wofA1 ILE 275 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.72 2wofA1 VAL 276 H -0.05 0.88 0.43 -0.55 8.24 8.95 2wofA1 VAL 276 HA -0.03 0.26 1.13 -0.75 4.13 4.74 2wofA1 VAL 276 HB -0.03 -0.02 0.18 -0.04 2.12 2.21 2wofA1 VAL 276 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 2wofA1 VAL 276 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 2wofA1 LYS 277 H -0.03 0.12 -0.07 -0.55 8.42 7.89 2wofA1 LYS 277 HA -0.02 0.06 0.52 -0.75 4.32 4.12 2wofA1 LYS 277 HB2 -0.04 0.28 -0.21 -0.04 1.87 1.86 2wofA1 LYS 277 HB3 -0.06 -0.11 -0.11 -0.04 1.79 1.47 2wofA1 LYS 277 HG2 -0.04 0.01 -0.30 -0.04 1.46 1.09 2wofA1 LYS 277 HG3 -0.03 0.02 0.05 -0.04 1.46 1.46 2wofA1 LYS 277 HD2 -0.05 -0.03 -0.10 -0.04 1.69 1.47 2wofA1 LYS 277 HD3 -0.06 -0.02 -0.12 -0.04 1.68 1.44 2wofA1 LYS 277 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 2wofA1 LYS 277 HE3 -0.04 0.02 0.02 -0.04 2.99 2.96 2wofA1 ILE 278 H -0.01 0.23 0.18 -0.55 8.25 8.11 2wofA1 ILE 278 HA 0.02 0.22 1.06 -0.75 4.18 4.72 2wofA1 ILE 278 HB 0.01 -0.03 0.09 -0.04 1.89 1.91 2wofA1 ILE 278 HG12 0.10 0.04 -0.02 -0.04 1.49 1.57 2wofA1 ILE 278 HG13 0.04 -0.10 -0.17 -0.04 1.21 0.94 2wofA1 ILE 278 HG23 0.01 0.02 -0.15 -0.04 0.93 0.77 2wofA1 ILE 278 HD13 0.08 -0.01 -0.16 -0.04 0.88 0.75 2wofA1 GLU 279 H -0.00 0.79 0.34 -0.55 8.60 9.17 2wofA1 GLU 279 HA -0.01 0.11 0.82 -0.75 4.29 4.46 2wofA1 GLU 279 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.08 2wofA1 GLU 279 HB3 0.01 -0.00 0.05 -0.04 1.99 2.01 2wofA1 GLU 279 HG2 -0.02 0.05 -0.11 -0.04 2.34 2.23 2wofA1 GLU 279 HG3 -0.04 -0.05 -0.33 -0.04 2.34 1.88 2wofA1 GLU 280 H -0.00 0.20 0.15 -0.55 8.60 8.40 2wofA1 GLU 280 HA -0.01 0.37 1.05 -0.75 4.29 4.94 2wofA1 GLU 280 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.05 2wofA1 GLU 280 HB3 -0.03 0.11 0.06 -0.04 1.99 2.09 2wofA1 GLU 280 HG2 -0.04 0.09 -0.25 -0.04 2.34 2.10 2wofA1 GLU 280 HG3 -0.02 -0.08 -0.33 -0.04 2.34 1.86 2wofA1 GLY 281 H 0.01 0.54 0.26 -0.55 8.43 8.70 2wofA1 GLY 281 HA2 0.02 0.13 0.94 -0.51 4.01 4.58 2wofA1 GLY 281 HA3 0.03 -0.08 0.39 -0.51 4.01 3.84 2wofA1 PRO 282 HA 0.01 0.00 0.27 -0.51 4.44 4.21 2wofA1 PRO 282 HB2 0.02 0.04 -0.08 -0.04 2.28 2.22 2wofA1 PRO 282 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2wofA1 PRO 282 HG2 0.03 0.01 0.07 -0.04 2.03 2.09 2wofA1 PRO 282 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 2wofA1 PRO 282 HD2 0.04 0.05 0.17 -0.04 3.68 3.90 2wofA1 PRO 282 HD3 0.03 0.10 0.23 -0.04 3.65 3.96 2wofA1 VAL 283 H 0.00 0.04 0.15 -0.55 8.24 7.88 2wofA1 VAL 283 HA 0.00 0.20 0.55 -0.75 4.13 4.12 2wofA1 VAL 283 HB 0.00 -0.10 0.11 -0.04 2.12 2.09 2wofA1 VAL 283 HG13 -0.00 0.01 -0.28 -0.04 0.97 0.66 2wofA1 VAL 283 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 2wofA1 VAL 284 H 0.02 0.33 0.12 -0.55 8.24 8.15 2wofA1 VAL 284 HA 0.02 0.10 0.78 -0.75 4.13 4.28 2wofA1 VAL 284 HB 0.04 -0.03 0.00 -0.04 2.12 2.09 2wofA1 VAL 284 HG13 0.04 0.07 -0.39 -0.04 0.97 0.64 2wofA1 VAL 284 HG23 0.03 0.02 -0.25 -0.04 0.95 0.71 2wofA1 PRO 285 HA 0.03 0.08 0.55 -0.51 4.44 4.58 2wofA1 PRO 285 HB2 0.04 0.03 -0.06 -0.04 2.28 2.24 2wofA1 PRO 285 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 2wofA1 PRO 285 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 2wofA1 PRO 285 HG3 0.02 0.03 0.03 -0.04 2.03 2.06 2wofA1 PRO 285 HD2 0.02 0.03 0.13 -0.04 3.68 3.82 2wofA1 PRO 285 HD3 0.02 0.15 0.03 -0.04 3.65 3.81 2wofA1 VAL 286 H 0.04 0.10 0.18 -0.55 8.24 8.02 2wofA1 VAL 286 HA 0.09 0.26 0.53 -0.75 4.13 4.25 2wofA1 VAL 286 HB 0.06 -0.11 0.11 -0.04 2.12 2.14 2wofA1 VAL 286 HG13 0.15 0.01 -0.28 -0.04 0.97 0.80 2wofA1 VAL 286 HG23 0.05 0.04 0.06 -0.04 0.95 1.05 2wofA1 PRO 287 HA 0.13 -0.06 0.58 -0.51 4.44 4.58 2wofA1 PRO 287 HB2 0.15 0.20 0.17 -0.04 2.28 2.76 2wofA1 PRO 287 HB3 0.12 0.00 0.10 -0.04 2.02 2.21 2wofA1 PRO 287 HG2 0.09 0.01 0.12 -0.04 2.03 2.21 2wofA1 PRO 287 HG3 0.08 0.08 0.17 -0.04 2.03 2.33 2wofA1 PRO 287 HD2 0.15 0.13 0.29 -0.04 3.68 4.21 2wofA1 PRO 287 HD3 0.09 0.20 0.33 -0.04 3.65 4.23 2wofA1 MET 288 H 0.16 -0.04 0.20 -0.55 8.47 8.23 2wofA1 MET 288 HA 0.21 0.24 0.67 -0.75 4.52 4.89 2wofA1 MET 288 HB2 0.09 -0.07 0.08 -0.04 2.15 2.20 2wofA1 MET 288 HB3 0.07 -0.07 -0.03 -0.04 2.03 1.96 2wofA1 MET 288 HG2 0.09 0.39 -0.14 -0.04 2.63 2.93 2wofA1 MET 288 HG3 0.05 -0.08 -0.01 -0.04 2.56 2.48 2wofA1 MET 288 HE3 0.06 0.08 -0.11 -0.04 2.10 2.08 2wofA1 THR 289 H 0.18 -0.01 0.08 -0.55 8.28 7.99 2wofA1 THR 289 HA 0.13 -0.05 0.33 -0.75 4.39 4.04 2wofA1 THR 289 HB 0.18 0.07 0.03 -0.04 4.32 4.56 2wofA1 THR 289 HG23 0.12 0.04 -0.01 -0.04 1.22 1.33 2wofA1 ALA 290 H 0.11 0.03 0.19 -0.55 8.40 8.18 2wofA1 ALA 290 HA 0.20 -0.00 0.49 -0.75 4.34 4.27 2wofA1 ALA 290 HB3 0.05 -0.01 0.09 -0.04 1.41 1.51 2wofA1 ARG 291 H 0.15 0.06 0.02 -0.55 8.46 8.14 2wofA1 ARG 291 HA 0.00 0.18 0.78 -0.75 4.34 4.55 2wofA1 ARG 291 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.96 2wofA1 ARG 291 HB3 -0.19 -0.01 0.12 -0.04 1.80 1.67 2wofA1 ARG 291 HG2 0.16 0.12 -0.53 -0.04 1.67 1.39 2wofA1 ARG 291 HG3 0.32 -0.01 -0.08 -0.04 1.67 1.86 2wofA1 ARG 291 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2wofA1 ARG 291 HD3 0.07 0.14 0.06 -0.04 3.22 3.45 2wofA1 PRO 292 HA -0.21 0.16 0.54 -0.51 4.44 4.43 2wofA1 PRO 292 HB2 -0.14 -0.22 -0.03 -0.04 2.28 1.85 2wofA1 PRO 292 HB3 -0.12 0.14 0.14 -0.04 2.02 2.14 2wofA1 PRO 292 HG2 -0.05 0.01 -0.03 -0.04 2.03 1.92 2wofA1 PRO 292 HG3 -0.04 0.04 -0.02 -0.04 2.03 1.98 2wofA1 PRO 292 HD2 -0.01 0.22 -0.04 -0.04 3.68 3.81 2wofA1 PRO 292 HD3 0.01 0.01 -0.26 -0.04 3.65 3.36 2wofA1 PHE 293 H -0.77 0.13 0.16 -0.55 8.34 7.32 2wofA1 PHE 293 HA -0.12 0.25 0.84 -0.75 4.62 4.83 2wofA1 PHE 293 HB2 -0.14 0.00 0.02 -0.04 3.15 2.99 2wofA1 PHE 293 HB3 -0.22 0.13 -0.17 -0.04 3.06 2.77 2wofA1 PHE 293 HD2 -0.12 0.04 -0.24 -0.04 7.28 6.92 2wofA1 PHE 293 HE2 -0.03 -0.03 -0.01 -0.04 7.38 7.26 2wofA1 PHE 293 HZ -0.02 0.01 0.02 -0.04 7.32 7.30 2wofA1 ASP 294 H -0.40 0.01 0.06 -0.55 8.40 7.51 2wofA1 ASP 294 HA 0.03 0.29 0.68 -0.75 4.63 4.88 2wofA1 ASP 294 HB2 -0.09 0.08 0.15 -0.04 2.71 2.81 2wofA1 ASP 294 HB3 -0.41 0.03 0.07 -0.04 2.70 2.35 2wofA1 GLY 295 H -0.06 0.10 -0.39 -0.55 8.43 7.53 2wofA1 GLY 295 HA2 -0.02 0.02 0.17 -0.51 4.01 3.67 2wofA1 GLY 295 HA3 -0.02 0.23 0.35 -0.51 4.01 4.06 2wofA1 ARG 296 H -0.08 0.01 -0.39 -0.55 8.46 7.44 2wofA1 ARG 296 HA -0.03 0.12 0.27 -0.75 4.34 3.94 2wofA1 ARG 296 HB2 -0.04 0.03 0.06 -0.04 1.90 1.91 2wofA1 ARG 296 HB3 -0.07 0.01 0.03 -0.04 1.80 1.73 2wofA1 ARG 296 HG2 -0.08 -0.17 -0.03 -0.04 1.67 1.35 2wofA1 ARG 296 HG3 -0.04 0.07 -0.22 -0.04 1.67 1.43 2wofA1 ARG 296 HD2 -0.06 0.01 -0.02 -0.04 3.22 3.10 2wofA1 ARG 296 HD3 -0.05 0.03 -0.04 -0.04 3.22 3.13 2wofA1 ASP 297 H -0.03 -0.05 -0.60 -0.55 8.40 7.18 2wofA1 ASP 297 HA -0.01 0.20 0.69 -0.75 4.63 4.75 2wofA1 ASP 297 HB2 -0.01 0.01 0.13 -0.04 2.71 2.80 2wofA1 ASP 297 HB3 -0.02 -0.02 -0.07 -0.04 2.70 2.55 2wofA1 ARG 298 H -0.02 0.65 -0.24 -0.55 8.46 8.30 2wofA1 ARG 298 HA -0.00 0.17 0.90 -0.75 4.34 4.66 2wofA1 ARG 298 HB2 -0.01 0.01 -0.10 -0.04 1.90 1.76 2wofA1 ARG 298 HB3 -0.01 0.01 -0.04 -0.04 1.80 1.73 2wofA1 ARG 298 HG2 -0.02 -0.28 -0.62 -0.04 1.67 0.71 2wofA1 ARG 298 HG3 -0.01 -0.01 -0.17 -0.04 1.67 1.42 2wofA1 ARG 298 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.11 2wofA1 ARG 298 HD3 -0.00 0.11 -0.08 -0.04 3.22 3.20 2wofA1 VAL 299 H -0.00 0.23 0.11 -0.55 8.24 8.03 2wofA1 VAL 299 HA -0.00 0.16 0.77 -0.75 4.13 4.30 2wofA1 VAL 299 HB 0.00 -0.03 0.06 -0.04 2.12 2.10 2wofA1 VAL 299 HG13 0.00 0.04 -0.05 -0.04 0.97 0.92 2wofA1 VAL 299 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.69 2wofA1 ALA 300 H -0.00 0.13 0.06 -0.55 8.40 8.04 2wofA1 ALA 300 HA -0.00 0.11 0.46 -0.75 4.34 4.15 2wofA1 ALA 300 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 2wofA1 PRO 301 HA 0.00 0.03 0.57 -0.51 4.44 4.53 2wofA1 PRO 301 HB2 0.00 0.12 0.03 -0.04 2.28 2.39 2wofA1 PRO 301 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 2wofA1 PRO 301 HG2 0.00 0.03 0.06 -0.04 2.03 2.09 2wofA1 PRO 301 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2wofA1 PRO 301 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 2wofA1 PRO 301 HD3 0.00 0.17 0.21 -0.04 3.65 3.99 2wofA1 ALA 302 H 0.00 0.04 0.16 -0.55 8.40 8.06 2wofA1 ALA 302 HA 0.00 0.11 0.52 -0.75 4.34 4.22 2wofA1 ALA 302 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 2wofA1 VAL 303 H 0.00 0.26 0.17 -0.55 8.24 8.12 2wofA1 VAL 303 HA 0.00 0.06 0.77 -0.75 4.13 4.20 2wofA1 VAL 303 HB 0.00 0.03 -0.12 -0.04 2.12 1.98 2wofA1 VAL 303 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 2wofA1 VAL 303 HG23 0.00 0.03 -0.18 -0.04 0.95 0.76 2wofA1 LYS 304 H -0.00 0.10 0.11 -0.55 8.42 8.08 2wofA1 LYS 304 HA 0.00 0.10 0.67 -0.75 4.32 4.34 2wofA1 LYS 304 HB2 -0.00 -0.00 0.04 -0.04 1.87 1.86 2wofA1 LYS 304 HB3 -0.00 0.06 0.04 -0.04 1.79 1.85 2wofA1 LYS 304 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.42 2wofA1 LYS 304 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.44 2wofA1 LYS 304 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 2wofA1 LYS 304 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 2wofA1 LYS 304 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2wofA1 LYS 304 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2wofA1 PRO 305 HA 0.01 0.05 0.38 -0.51 4.44 4.37 2wofA1 PRO 305 HB2 0.01 0.01 -0.05 -0.04 2.28 2.21 2wofA1 PRO 305 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2wofA1 PRO 305 HG2 0.00 0.00 0.09 -0.04 2.03 2.09 2wofA1 PRO 305 HG3 0.01 0.02 0.09 -0.04 2.03 2.10 2wofA1 PRO 305 HD2 0.00 0.03 0.23 -0.04 3.68 3.90 2wofA1 PRO 305 HD3 0.00 0.17 0.25 -0.04 3.65 4.03 2wofA1 MET 306 H 0.01 0.22 0.20 -0.55 8.47 8.35 2wofA1 MET 306 HA 0.00 0.13 0.62 -0.75 4.52 4.53 2wofA1 MET 306 HB2 -0.00 0.07 0.05 -0.04 2.15 2.22 2wofA1 MET 306 HB3 0.00 0.00 0.11 -0.04 2.03 2.11 2wofA1 MET 306 HG2 0.00 -0.03 -0.36 -0.04 2.63 2.20 2wofA1 MET 306 HG3 -0.00 0.01 0.01 -0.04 2.56 2.54 2wofA1 MET 306 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 2wofA1 GLN 307 H 0.02 0.23 0.08 -0.55 8.47 8.25 2wofA1 GLN 307 HA 0.03 0.17 0.82 -0.75 4.36 4.62 2wofA1 GLN 307 HB2 0.05 -0.03 -0.05 -0.04 2.15 2.08 2wofA1 GLN 307 HB3 0.07 0.04 -0.14 -0.04 2.02 1.95 2wofA1 GLN 307 HG2 0.04 0.08 -0.07 -0.04 2.40 2.41 2wofA1 GLN 307 HG3 0.03 -0.06 -0.37 -0.04 2.39 1.95 2wofA1 GLN 307 HE21 0.04 -0.02 -0.09 -0.04 6.97 6.86 2wofA1 GLN 307 HE22 0.03 -0.01 -0.12 -0.04 7.69 7.55 2wofA1 ILE 308 H 0.03 0.19 0.03 -0.55 8.25 7.96 2wofA1 ILE 308 HA 0.03 0.16 0.81 -0.75 4.18 4.42 2wofA1 ILE 308 HB 0.03 -0.11 0.14 -0.04 1.89 1.90 2wofA1 ILE 308 HG12 0.02 0.10 -0.11 -0.04 1.49 1.45 2wofA1 ILE 308 HG13 0.01 -0.06 -0.17 -0.04 1.21 0.95 2wofA1 ILE 308 HG23 0.05 0.03 -0.05 -0.04 0.93 0.92 2wofA1 ILE 308 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.84 2wofA1 ILE 309 H 0.03 0.20 0.03 -0.55 8.25 7.96 2wofA1 ILE 309 HA 0.10 0.27 0.95 -0.75 4.18 4.74 2wofA1 ILE 309 HB 0.01 0.01 -0.10 -0.04 1.89 1.76 2wofA1 ILE 309 HG12 0.02 -0.01 -0.00 -0.04 1.49 1.46 2wofA1 ILE 309 HG13 -0.04 0.02 -0.05 -0.04 1.21 1.09 2wofA1 ILE 309 HG23 0.17 0.00 -0.28 -0.04 0.93 0.78 2wofA1 ILE 309 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.76 2wofA1 GLU 310 H 0.01 0.24 -0.04 -0.55 8.60 8.27 2wofA1 GLU 310 HA -0.07 0.16 0.78 -0.75 4.29 4.41 2wofA1 GLU 310 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 2wofA1 GLU 310 HB3 -0.02 0.27 0.07 -0.04 1.99 2.27 2wofA1 GLU 310 HG2 0.03 0.03 -0.07 -0.04 2.34 2.29 2wofA1 GLU 310 HG3 0.05 -0.09 -0.55 -0.04 2.34 1.71 2wofA1 PRO 311 HA -0.97 0.11 0.28 -0.51 4.44 3.35 2wofA1 PRO 311 HB2 -0.34 0.04 -0.02 -0.04 2.28 1.92 2wofA1 PRO 311 HB3 -1.03 0.00 -0.01 -0.04 2.02 0.94 2wofA1 PRO 311 HG2 -0.18 0.06 -0.02 -0.04 2.03 1.86 2wofA1 PRO 311 HG3 -0.22 0.04 -0.03 -0.04 2.03 1.78 2wofA1 PRO 311 HD2 -0.14 0.17 0.09 -0.04 3.68 3.76 2wofA1 PRO 311 HD3 -0.26 0.09 -0.32 -0.04 3.65 3.12 2wofA1 GLU 312 H -0.11 0.13 -0.22 -0.55 8.60 7.86 2wofA1 GLU 312 HA -0.03 0.14 0.63 -0.75 4.29 4.28 2wofA1 GLU 312 HB2 -0.04 -0.00 -0.00 -0.04 2.09 2.01 2wofA1 GLU 312 HB3 -0.02 0.09 0.16 -0.04 1.99 2.17 2wofA1 GLU 312 HG2 -0.03 0.07 -0.09 -0.04 2.34 2.25 2wofA1 GLU 312 HG3 -0.06 -0.14 -0.21 -0.04 2.34 1.89 2wofA1 GLY 313 H -0.05 0.27 -0.31 -0.55 8.43 7.79 2wofA1 GLY 313 HA2 0.00 0.14 0.39 -0.51 4.01 4.04 2wofA1 GLY 313 HA3 -0.02 0.15 0.80 -0.51 4.01 4.43 2wofA1 LYS 314 H -0.13 0.10 0.22 -0.55 8.42 8.05 2wofA1 LYS 314 HA -0.15 0.07 0.64 -0.75 4.32 4.14 2wofA1 LYS 314 HB2 -0.63 0.23 0.16 -0.04 1.87 1.58 2wofA1 LYS 314 HB3 -1.29 -0.17 0.18 -0.04 1.79 0.47 2wofA1 LYS 314 HG2 -0.18 -0.04 0.12 -0.04 1.46 1.32 2wofA1 LYS 314 HG3 -0.44 0.00 0.02 -0.04 1.46 1.00 2wofA1 LYS 314 HD2 -0.07 -0.06 0.02 -0.04 1.69 1.53 2wofA1 LYS 314 HD3 -0.06 -0.01 -0.22 -0.04 1.68 1.35 2wofA1 LYS 314 HE2 0.06 -0.01 -0.11 -0.04 2.99 2.89 2wofA1 LYS 314 HE3 0.15 0.04 -0.11 -0.04 2.99 3.03 2wofA1 ASN 315 H 0.01 0.06 0.17 -0.55 8.53 8.22 2wofA1 ASN 315 HA 0.03 0.20 0.74 -0.75 4.76 4.98 2wofA1 ASN 315 HB2 0.43 -0.05 0.08 -0.04 2.88 3.30 2wofA1 ASN 315 HB3 0.09 -0.04 0.11 -0.04 2.79 2.92 2wofA1 ASN 315 HD21 0.11 0.02 -0.02 -0.04 7.03 7.10 2wofA1 ASN 315 HD22 0.28 -0.04 0.01 -0.04 7.74 7.94 2wofA1 TYR 316 H -0.32 -0.08 -0.02 -0.55 8.29 7.32 2wofA1 TYR 316 HA 0.19 0.42 1.21 -0.75 4.56 5.62 2wofA1 TYR 316 HB2 -0.01 0.09 -0.05 -0.04 3.06 3.05 2wofA1 TYR 316 HB3 0.16 -0.06 -0.01 -0.04 2.98 3.03 2wofA1 TYR 316 HD2 -0.07 0.02 -0.16 -0.04 7.15 6.90 2wofA1 TYR 316 HE2 -0.05 -0.05 -0.04 -0.04 6.85 6.67 2wofA1 THR 317 H 0.19 0.50 0.38 -0.55 8.28 8.80 2wofA1 THR 317 HA -0.03 0.33 0.83 -0.75 4.39 4.77 2wofA1 THR 317 HB 0.11 -0.09 0.14 -0.04 4.32 4.44 2wofA1 THR 317 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 2wofA1 ILE 318 H -0.14 0.78 0.35 -0.55 8.25 8.69 2wofA1 ILE 318 HA -0.08 0.30 0.91 -0.75 4.18 4.55 2wofA1 ILE 318 HB -0.54 -0.05 0.18 -0.04 1.89 1.43 2wofA1 ILE 318 HG12 -0.13 0.03 -0.18 -0.04 1.49 1.17 2wofA1 ILE 318 HG13 -0.11 -0.01 -0.30 -0.04 1.21 0.74 2wofA1 ILE 318 HG23 0.03 0.01 -0.20 -0.04 0.93 0.73 2wofA1 ILE 318 HD13 -0.23 -0.02 -0.11 -0.04 0.88 0.47 2wofA1 THR 319 H -0.01 0.69 0.12 -0.55 8.28 8.53 2wofA1 THR 319 HA 0.07 0.28 0.78 -0.75 4.39 4.77 2wofA1 THR 319 HB 0.04 -0.02 0.18 -0.04 4.32 4.48 2wofA1 THR 319 HG23 0.06 -0.01 -0.26 -0.04 1.22 0.97 2wofA1 GLY 320 H 0.09 0.32 0.21 -0.55 8.43 8.50 2wofA1 GLY 320 HA2 0.06 0.03 0.39 -0.51 4.01 3.97 2wofA1 GLY 320 HA3 0.05 -0.04 0.78 -0.51 4.01 4.29 2wofA1 ASP 321 H -0.02 0.07 0.23 -0.55 8.40 8.13 2wofA1 ASP 321 HA -0.12 0.23 0.83 -0.75 4.63 4.82 2wofA1 ASP 321 HB2 -0.49 -0.10 0.09 -0.04 2.71 2.17 2wofA1 ASP 321 HB3 -0.48 0.35 0.33 -0.04 2.70 2.86 2wofA1 MET 322 H -0.02 0.46 0.07 -0.55 8.47 8.43 2wofA1 MET 322 HA -0.13 0.15 0.88 -0.75 4.52 4.67 2wofA1 MET 322 HB2 0.05 0.14 0.27 -0.04 2.15 2.57 2wofA1 MET 322 HB3 0.03 0.04 -0.03 -0.04 2.03 2.02 2wofA1 MET 322 HG2 0.16 0.08 -0.01 -0.04 2.63 2.82 2wofA1 MET 322 HG3 0.17 -0.15 0.03 -0.04 2.56 2.57 2wofA1 MET 322 HE3 0.17 0.02 -0.01 -0.04 2.10 2.24 2wofA1 ILE 323 H -0.48 0.76 0.44 -0.55 8.25 8.43 2wofA1 ILE 323 HA -0.19 0.34 1.27 -0.75 4.18 4.84 2wofA1 ILE 323 HB -1.53 -0.04 0.04 -0.04 1.89 0.31 2wofA1 ILE 323 HG12 -0.24 0.03 -0.16 -0.04 1.49 1.07 2wofA1 ILE 323 HG13 -0.33 -0.02 -0.49 -0.04 1.21 0.33 2wofA1 ILE 323 HG23 -0.34 -0.01 -0.26 -0.04 0.93 0.28 2wofA1 ILE 323 HD13 -0.27 -0.02 -0.13 -0.04 0.88 0.42 2wofA1 HIS 324 H 0.05 0.70 0.40 -0.55 8.41 9.01 2wofA1 HIS 324 HA 0.03 0.30 1.09 -0.75 4.63 5.30 2wofA1 HIS 324 HB2 0.01 -0.02 0.02 -0.04 3.26 3.23 2wofA1 HIS 324 HB3 0.02 -0.04 0.19 -0.04 3.20 3.33 2wofA1 HIS 324 HD2 0.03 -0.01 -0.07 -0.04 6.97 6.87 2wofA1 HIS 324 HE1 -0.04 0.00 -0.04 -0.04 7.75 7.63 2wofA1 TRP 325 H -0.14 0.68 0.11 -0.55 7.97 8.07 2wofA1 TRP 325 HA -0.17 0.17 0.71 -0.75 4.62 4.58 2wofA1 TRP 325 HB2 0.03 0.05 -0.24 -0.04 3.23 3.03 2wofA1 TRP 325 HB3 0.02 -0.02 -0.10 -0.04 3.23 3.09 2wofA1 TRP 325 HD1 0.20 -0.04 -0.32 -0.04 7.22 7.03 2wofA1 TRP 325 HE1 0.12 -0.04 -0.11 -0.04 10.20 10.13 2wofA1 TRP 325 HE3 0.34 0.01 -0.07 -0.04 7.59 7.82 2wofA1 TRP 325 HZ2 0.09 -0.05 -0.26 -0.04 7.44 7.18 2wofA1 TRP 325 HZ3 0.47 0.04 -0.35 -0.04 7.13 7.25 2wofA1 TRP 325 HH2 0.16 0.13 -0.14 -0.04 7.19 7.30 2wofA1 ARG 326 H -0.49 0.22 0.11 -0.55 8.46 7.75 2wofA1 ARG 326 HA -0.41 0.06 0.37 -0.75 4.34 3.61 2wofA1 ARG 326 HB2 -0.85 0.10 0.27 -0.04 1.90 1.37 2wofA1 ARG 326 HB3 -0.58 0.01 0.24 -0.04 1.80 1.43 2wofA1 ARG 326 HG2 -1.80 -0.08 -0.20 -0.04 1.67 -0.45 2wofA1 ARG 326 HG3 -2.56 0.01 -0.13 -0.04 1.67 -1.05 2wofA1 ARG 326 HD2 -0.46 0.01 0.04 -0.04 3.22 2.77 2wofA1 ARG 326 HD3 -0.43 0.04 0.06 -0.04 3.22 2.85 2wofA1 ASN 327 H -0.51 0.13 0.27 -0.55 8.53 7.87 2wofA1 ASN 327 HA -0.34 0.13 0.66 -0.75 4.76 4.46 2wofA1 ASN 327 HB2 -1.48 0.06 0.18 -0.04 2.88 1.59 2wofA1 ASN 327 HB3 -1.19 -0.05 0.27 -0.04 2.79 1.78 2wofA1 ASN 327 HD21 -0.14 -0.05 0.09 -0.04 7.03 6.89 2wofA1 ASN 327 HD22 -0.19 0.08 0.11 -0.04 7.74 7.70 2wofA1 TRP 328 H -0.02 0.49 -0.14 -0.55 7.97 7.75 2wofA1 TRP 328 HA 0.08 0.30 0.99 -0.75 4.62 5.23 2wofA1 TRP 328 HB2 0.31 0.12 0.15 -0.04 3.23 3.77 2wofA1 TRP 328 HB3 0.24 -0.01 -0.04 -0.04 3.23 3.39 2wofA1 TRP 328 HD1 0.53 -0.01 -0.06 -0.04 7.22 7.63 2wofA1 TRP 328 HE1 0.54 0.49 -0.11 -0.04 10.20 11.08 2wofA1 TRP 328 HE3 0.32 0.16 -0.01 -0.04 7.59 8.02 2wofA1 TRP 328 HZ2 0.40 -0.05 -0.20 -0.04 7.44 7.55 2wofA1 TRP 328 HZ3 0.30 -0.07 -0.23 -0.04 7.13 7.09 2wofA1 TRP 328 HH2 0.28 0.12 -0.10 -0.04 7.19 7.45 2wofA1 ASP 329 H 0.47 0.52 0.40 -0.55 8.40 9.23 2wofA1 ASP 329 HA 0.15 0.31 0.69 -0.75 4.63 5.02 2wofA1 ASP 329 HB2 0.24 -0.07 0.12 -0.04 2.71 2.96 2wofA1 ASP 329 HB3 0.18 0.01 0.08 -0.04 2.70 2.94 2wofA1 PHE 330 H -0.24 0.58 0.38 -0.55 8.34 8.51 2wofA1 PHE 330 HA 0.08 0.35 0.42 -0.75 4.62 4.71 2wofA1 PHE 330 HB2 -0.06 -0.05 0.09 -0.04 3.15 3.09 2wofA1 PHE 330 HB3 0.02 0.04 0.01 -0.04 3.06 3.09 2wofA1 PHE 330 HD2 -0.25 0.00 -0.35 -0.04 7.28 6.65 2wofA1 PHE 330 HE2 -0.54 -0.01 -0.18 -0.04 7.38 6.61 2wofA1 PHE 330 HZ -0.54 -0.01 -0.18 -0.04 7.32 6.55 2wofA1 HIS 331 H 0.16 0.64 0.33 -0.55 8.41 9.00 2wofA1 HIS 331 HA -0.22 0.19 0.98 -0.75 4.63 4.82 2wofA1 HIS 331 HB2 -0.40 0.02 -0.06 -0.04 3.26 2.79 2wofA1 HIS 331 HB3 -0.29 -0.07 0.03 -0.04 3.20 2.83 2wofA1 HIS 331 HD2 -0.48 -0.01 -0.13 -0.04 6.97 6.31 2wofA1 HIS 331 HE1 -0.20 0.18 -0.56 -0.04 7.75 7.13 2wofA1 LEU 332 H -0.61 0.54 0.25 -0.55 8.37 8.00 2wofA1 LEU 332 HA -0.20 0.31 1.07 -0.75 4.35 4.78 2wofA1 LEU 332 HB2 -0.02 -0.04 -0.11 -0.04 1.64 1.44 2wofA1 LEU 332 HB3 -0.21 0.07 0.18 -0.04 1.64 1.64 2wofA1 LEU 332 HG -0.16 -0.03 -0.26 -0.04 1.64 1.15 2wofA1 LEU 332 HD13 -0.16 0.02 -0.08 -0.04 0.93 0.67 2wofA1 LEU 332 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 2wofA1 SER 333 H -0.24 0.64 0.40 -0.55 8.46 8.71 2wofA1 SER 333 HA -0.20 0.16 0.91 -0.75 4.49 4.60 2wofA1 SER 333 HB2 -0.08 -0.08 0.18 -0.04 3.95 3.93 2wofA1 SER 333 HB3 -0.09 -0.02 -0.12 -0.04 3.93 3.67 2wofA1 MET 334 H -0.12 0.16 0.22 -0.55 8.47 8.18 2wofA1 MET 334 HA -0.24 0.21 0.72 -0.75 4.52 4.45 2wofA1 MET 334 HB2 -0.12 -0.00 -0.10 -0.04 2.15 1.89 2wofA1 MET 334 HB3 -0.08 0.01 0.05 -0.04 2.03 1.97 2wofA1 MET 334 HG2 -0.03 0.00 -0.23 -0.04 2.63 2.33 2wofA1 MET 334 HG3 -0.08 -0.03 -0.36 -0.04 2.56 2.05 2wofA1 MET 334 HE3 0.14 0.02 -0.04 -0.04 2.10 2.18 2wofA1 ASN 335 H -0.21 0.76 0.27 -0.55 8.53 8.81 2wofA1 ASN 335 HA -0.05 0.14 0.91 -0.75 4.76 5.00 2wofA1 ASN 335 HB2 -0.08 0.10 -0.00 -0.04 2.88 2.86 2wofA1 ASN 335 HB3 -0.11 0.12 0.09 -0.04 2.79 2.84 2wofA1 ASN 335 HD21 0.03 0.02 0.03 -0.04 7.03 7.07 2wofA1 ASN 335 HD22 -0.01 0.09 0.09 -0.04 7.74 7.87 2wofA1 SER 336 H -0.00 0.19 0.15 -0.55 8.46 8.26 2wofA1 SER 336 HA 0.05 0.11 0.24 -0.75 4.49 4.13 2wofA1 SER 336 HB2 0.06 0.10 0.11 -0.04 3.95 4.19 2wofA1 SER 336 HB3 0.03 -0.00 0.13 -0.04 3.93 4.06 2wofA1 ARG 337 H 0.01 0.02 -0.19 -0.55 8.46 7.75 2wofA1 ARG 337 HA 0.04 0.19 0.79 -0.75 4.34 4.60 2wofA1 ARG 337 HB2 -0.05 0.04 0.07 -0.04 1.90 1.92 2wofA1 ARG 337 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 2wofA1 ARG 337 HG2 -0.09 -0.09 -0.27 -0.04 1.67 1.19 2wofA1 ARG 337 HG3 -0.12 0.16 -0.02 -0.04 1.67 1.65 2wofA1 ARG 337 HD2 -0.46 0.03 -0.02 -0.04 3.22 2.73 2wofA1 ARG 337 HD3 -0.45 -0.00 -0.06 -0.04 3.22 2.67 2wofA1 VAL 338 H -0.01 0.05 -0.05 -0.55 8.24 7.68 2wofA1 VAL 338 HA 0.07 0.11 0.52 -0.75 4.13 4.07 2wofA1 VAL 338 HB -0.02 0.12 0.04 -0.04 2.12 2.22 2wofA1 VAL 338 HG13 0.13 -0.02 -0.15 -0.04 0.97 0.90 2wofA1 VAL 338 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.74 2wofA1 GLY 339 H -0.15 0.20 -0.09 -0.55 8.43 7.84 2wofA1 GLY 339 HA2 -0.60 0.06 0.32 -0.51 4.01 3.27 2wofA1 GLY 339 HA3 -1.86 0.21 0.63 -0.51 4.01 2.48 2wofA1 PRO 340 HA -0.43 0.24 0.58 -0.51 4.44 4.32 2wofA1 PRO 340 HB2 -0.50 0.02 -0.08 -0.04 2.28 1.68 2wofA1 PRO 340 HB3 -0.40 0.02 0.01 -0.04 2.02 1.61 2wofA1 PRO 340 HG2 -0.29 -0.01 0.09 -0.04 2.03 1.78 2wofA1 PRO 340 HG3 -0.22 0.05 0.02 -0.04 2.03 1.84 2wofA1 PRO 340 HD2 -2.12 0.19 0.30 -0.04 3.68 2.01 2wofA1 PRO 340 HD3 -2.55 0.12 0.15 -0.04 3.65 1.33 2wofA1 MET 341 H -0.33 0.65 0.42 -0.55 8.47 8.66 2wofA1 MET 341 HA -0.40 0.26 0.90 -0.75 4.52 4.53 2wofA1 MET 341 HB2 -0.20 -0.07 0.08 -0.04 2.15 1.92 2wofA1 MET 341 HB3 -0.22 -0.02 -0.04 -0.04 2.03 1.71 2wofA1 MET 341 HG2 -0.20 0.06 -0.11 -0.04 2.63 2.34 2wofA1 MET 341 HG3 -0.22 0.05 -0.35 -0.04 2.56 2.00 2wofA1 MET 341 HE3 -0.10 -0.01 -0.15 -0.04 2.10 1.81 2wofA1 ILE 342 H -0.48 0.72 0.35 -0.55 8.25 8.29 2wofA1 ILE 342 HA -0.19 0.31 1.00 -0.75 4.18 4.56 2wofA1 ILE 342 HB -0.61 -0.02 0.14 -0.04 1.89 1.37 2wofA1 ILE 342 HG12 -0.48 0.04 -0.26 -0.04 1.49 0.75 2wofA1 ILE 342 HG13 -1.33 0.03 -0.17 -0.04 1.21 -0.29 2wofA1 ILE 342 HG23 -0.16 -0.01 -0.17 -0.04 0.93 0.54 2wofA1 ILE 342 HD13 -0.38 -0.00 -0.09 -0.04 0.88 0.36 2wofA1 SER 343 H -0.03 0.58 0.39 -0.55 8.46 8.85 2wofA1 SER 343 HA -0.29 0.22 0.90 -0.75 4.49 4.57 2wofA1 SER 343 HB2 -0.18 -0.05 -0.05 -0.04 3.95 3.63 2wofA1 SER 343 HB3 -0.49 0.02 0.09 -0.04 3.93 3.51 2wofA1 THR 344 H -0.65 0.57 0.37 -0.55 8.28 8.03 2wofA1 THR 344 HA -0.99 -0.01 0.41 -0.75 4.39 3.04 2wofA1 THR 344 HB -0.01 0.02 0.13 -0.04 4.32 4.42 2wofA1 THR 344 HG23 -0.62 -0.01 -0.03 -0.04 1.22 0.52 2wofA1 VAL 345 H 0.17 0.71 0.11 -0.55 8.24 8.69 2wofA1 VAL 345 HA 0.38 0.42 0.84 -0.75 4.13 5.02 2wofA1 VAL 345 HB 0.30 -0.25 0.16 -0.04 2.12 2.29 2wofA1 VAL 345 HG13 0.48 0.01 -0.16 -0.04 0.97 1.26 2wofA1 VAL 345 HG23 0.11 -0.00 -0.18 -0.04 0.95 0.83 2wofA1 THR 346 H 0.48 0.62 0.46 -0.55 8.28 9.29 2wofA1 THR 346 HA 0.37 0.15 1.12 -0.75 4.39 5.27 2wofA1 THR 346 HB 0.21 -0.01 -0.16 -0.04 4.32 4.33 2wofA1 THR 346 HG23 0.37 -0.02 -0.47 -0.04 1.22 1.06 2wofA1 TYR 347 H 0.29 0.62 0.32 -0.55 8.29 8.97 2wofA1 TYR 347 HA -0.27 0.32 0.95 -0.75 4.56 4.80 2wofA1 TYR 347 HB2 -0.25 -0.01 -0.00 -0.04 3.06 2.75 2wofA1 TYR 347 HB3 0.12 -0.04 0.10 -0.04 2.98 3.12 2wofA1 TYR 347 HD2 -0.86 -0.04 -0.30 -0.04 7.15 5.91 2wofA1 TYR 347 HE2 -0.31 -0.01 -0.05 -0.04 6.85 6.45 2wofA1 ASN 348 H -0.41 0.88 0.29 -0.55 8.53 8.74 2wofA1 ASN 348 HA 0.04 0.10 0.44 -0.75 4.76 4.59 2wofA1 ASN 348 HB2 -0.05 0.11 -0.01 -0.04 2.88 2.90 2wofA1 ASN 348 HB3 -0.16 -0.05 0.16 -0.04 2.79 2.70 2wofA1 ASN 348 HD21 0.01 0.04 -0.14 -0.04 7.03 6.89 2wofA1 ASN 348 HD22 0.03 0.07 -0.11 -0.04 7.74 7.69 2wofA1 ASP 349 H 0.14 0.86 0.21 -0.55 8.40 9.07 2wofA1 ASP 349 HA 0.31 0.08 0.63 -0.75 4.63 4.90 2wofA1 ASP 349 HB2 0.37 0.04 0.07 -0.04 2.71 3.14 2wofA1 ASP 349 HB3 0.13 0.07 0.27 -0.04 2.70 3.13 2wofA1 ASN 350 H 0.06 0.29 0.12 -0.55 8.53 8.46 2wofA1 ASN 350 HA 0.01 0.03 0.31 -0.75 4.76 4.36 2wofA1 ASN 350 HB2 0.04 -0.04 -0.13 -0.04 2.88 2.71 2wofA1 ASN 350 HB3 0.03 0.12 -0.06 -0.04 2.79 2.84 2wofA1 ASN 350 HD21 0.00 0.00 0.07 -0.04 7.03 7.06 2wofA1 ASN 350 HD22 0.01 0.03 0.13 -0.04 7.74 7.86 2wofA1 GLY 351 H 0.01 0.05 -0.51 -0.55 8.43 7.44 2wofA1 GLY 351 HA2 -0.00 -0.01 0.23 -0.51 4.01 3.71 2wofA1 GLY 351 HA3 0.00 0.21 0.80 -0.51 4.01 4.52 2wofA1 THR 352 H 0.03 0.56 -0.29 -0.55 8.28 8.03 2wofA1 THR 352 HA 0.01 0.17 0.85 -0.75 4.39 4.67 2wofA1 THR 352 HB 0.02 0.04 0.14 -0.04 4.32 4.48 2wofA1 THR 352 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.96 2wofA1 LYS 353 H 0.03 0.20 0.14 -0.55 8.42 8.23 2wofA1 LYS 353 HA 0.08 0.10 0.52 -0.75 4.32 4.27 2wofA1 LYS 353 HB2 0.05 0.02 0.15 -0.04 1.87 2.05 2wofA1 LYS 353 HB3 0.10 0.01 -0.12 -0.04 1.79 1.73 2wofA1 LYS 353 HG2 0.08 -0.00 -0.17 -0.04 1.46 1.33 2wofA1 LYS 353 HG3 0.05 -0.02 -0.06 -0.04 1.46 1.39 2wofA1 LYS 353 HD2 0.07 0.06 0.00 -0.04 1.69 1.78 2wofA1 LYS 353 HD3 0.13 0.00 -0.08 -0.04 1.68 1.69 2wofA1 LYS 353 HE2 0.09 -0.01 -0.09 -0.04 2.99 2.94 2wofA1 LYS 353 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 2wofA1 ARG 354 H 0.15 0.69 0.39 -0.55 8.46 9.14 2wofA1 ARG 354 HA -0.00 0.11 0.88 -0.75 4.34 4.57 2wofA1 ARG 354 HB2 0.24 0.01 0.19 -0.04 1.90 2.30 2wofA1 ARG 354 HB3 0.03 -0.01 0.11 -0.04 1.80 1.90 2wofA1 ARG 354 HG2 -0.05 -0.01 -0.05 -0.04 1.67 1.51 2wofA1 ARG 354 HG3 0.05 0.15 -0.12 -0.04 1.67 1.71 2wofA1 ARG 354 HD2 -0.06 -0.02 0.04 -0.04 3.22 3.14 2wofA1 ARG 354 HD3 0.03 -0.03 0.06 -0.04 3.22 3.24 2wofA1 LYS 355 H -0.09 0.11 0.11 -0.55 8.42 8.00 2wofA1 LYS 355 HA 0.01 0.13 0.44 -0.75 4.32 4.16 2wofA1 LYS 355 HB2 -0.22 -0.09 0.02 -0.04 1.87 1.54 2wofA1 LYS 355 HB3 -0.37 0.01 -0.07 -0.04 1.79 1.32 2wofA1 LYS 355 HG2 -1.46 0.05 -0.10 -0.04 1.46 -0.10 2wofA1 LYS 355 HG3 -0.50 0.03 -0.04 -0.04 1.46 0.91 2wofA1 LYS 355 HD2 -0.56 -0.07 -0.17 -0.04 1.69 0.85 2wofA1 LYS 355 HD3 -1.47 -0.03 -0.13 -0.04 1.68 0.00 2wofA1 LYS 355 HE2 -1.56 0.02 -0.09 -0.04 2.99 1.32 2wofA1 LYS 355 HE3 -0.58 0.07 -0.08 -0.04 2.99 2.36 2wofA1 VAL 356 H 0.32 0.47 0.35 -0.55 8.24 8.82 2wofA1 VAL 356 HA 0.00 0.12 0.87 -0.75 4.13 4.36 2wofA1 VAL 356 HB 0.30 0.02 0.00 -0.04 2.12 2.40 2wofA1 VAL 356 HG13 -0.41 -0.01 -0.12 -0.04 0.97 0.39 2wofA1 VAL 356 HG23 0.14 0.02 -0.18 -0.04 0.95 0.90 2wofA1 MET 357 H 0.35 0.43 0.24 -0.55 8.47 8.94 2wofA1 MET 357 HA 0.17 0.09 1.10 -0.75 4.52 5.12 2wofA1 MET 357 HB2 0.03 0.04 -0.29 -0.04 2.15 1.90 2wofA1 MET 357 HB3 0.10 -0.01 -0.03 -0.04 2.03 2.04 2wofA1 MET 357 HG2 -0.00 -0.08 -0.48 -0.04 2.63 2.02 2wofA1 MET 357 HG3 0.04 0.09 -0.30 -0.04 2.56 2.35 2wofA1 MET 357 HE3 -0.01 0.02 -0.15 -0.04 2.10 1.91 2wofA1 TYR 358 H 0.32 0.55 0.30 -0.55 8.29 8.91 2wofA1 TYR 358 HA -0.30 0.01 0.72 -0.75 4.56 4.24 2wofA1 TYR 358 HB2 0.33 -0.03 0.06 -0.04 3.06 3.37 2wofA1 TYR 358 HB3 -0.02 0.11 0.14 -0.04 2.98 3.17 2wofA1 TYR 358 HD2 -1.11 0.03 -0.02 -0.04 7.15 6.01 2wofA1 TYR 358 HE2 -0.39 0.01 -0.04 -0.04 6.85 6.39 2wofA1 GLU 359 H -0.00 0.38 0.19 -0.55 8.60 8.63 2wofA1 GLU 359 HA -0.31 0.22 0.69 -0.75 4.29 4.14 2wofA1 GLU 359 HB2 -0.06 -0.10 0.03 -0.04 2.09 1.91 2wofA1 GLU 359 HB3 -0.16 0.06 -0.17 -0.04 1.99 1.67 2wofA1 GLU 359 HG2 -0.34 0.03 -0.00 -0.04 2.34 1.99 2wofA1 GLU 359 HG3 -0.77 -0.00 -0.14 -0.04 2.34 1.38 2wofA1 GLY 360 H -0.24 0.66 0.34 -0.55 8.43 8.63 2wofA1 GLY 360 HA2 -0.05 0.32 0.95 -0.51 4.01 4.72 2wofA1 GLY 360 HA3 -0.04 -0.01 0.38 -0.51 4.01 3.82 2wofA1 SER 361 H 0.08 0.60 0.30 -0.55 8.46 8.89 2wofA1 SER 361 HA -0.22 0.13 0.50 -0.75 4.49 4.14 2wofA1 SER 361 HB2 -0.12 0.10 0.13 -0.04 3.95 4.02 2wofA1 SER 361 HB3 -0.22 -0.06 0.01 -0.04 3.93 3.63 2wofA1 LEU 362 H 0.18 0.27 0.16 -0.55 8.37 8.43 2wofA1 LEU 362 HA 0.08 0.04 0.71 -0.75 4.35 4.43 2wofA1 LEU 362 HB2 -0.13 0.03 0.16 -0.04 1.64 1.66 2wofA1 LEU 362 HB3 -0.03 0.11 0.16 -0.04 1.64 1.84 2wofA1 LEU 362 HG -0.06 -0.07 -0.28 -0.04 1.64 1.19 2wofA1 LEU 362 HD13 -0.33 0.03 -0.00 -0.04 0.93 0.58 2wofA1 LEU 362 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 2wofA1 GLY 363 H -0.02 0.46 0.54 -0.55 8.43 8.87 2wofA1 GLY 363 HA2 0.09 0.21 0.85 -0.51 4.01 4.64 2wofA1 GLY 363 HA3 0.13 -0.06 0.33 -0.51 4.01 3.89 2wofA1 GLY 364 H -0.09 0.54 0.34 -0.55 8.43 8.68 2wofA1 GLY 364 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 2wofA1 GLY 364 HA3 -0.11 -0.03 0.42 -0.51 4.01 3.78 2wofA1 MET 365 H 0.02 0.04 0.24 -0.55 8.47 8.23 2wofA1 MET 365 HA 0.11 0.29 0.74 -0.75 4.52 4.91 2wofA1 MET 365 HB2 -0.08 0.19 0.19 -0.04 2.15 2.41 2wofA1 MET 365 HB3 0.08 0.00 0.04 -0.04 2.03 2.10 2wofA1 MET 365 HG2 0.06 -0.16 0.02 -0.04 2.63 2.52 2wofA1 MET 365 HG3 0.02 -0.15 -0.09 -0.04 2.56 2.30 2wofA1 MET 365 HE3 -0.57 0.04 -0.10 -0.04 2.10 1.42 2wofA1 ILE 366 H 0.04 0.68 0.37 -0.55 8.25 8.79 2wofA1 ILE 366 HA 0.11 0.28 0.94 -0.75 4.18 4.75 2wofA1 ILE 366 HB 0.18 -0.04 -0.14 -0.04 1.89 1.85 2wofA1 ILE 366 HG12 0.01 0.01 -0.28 -0.04 1.49 1.20 2wofA1 ILE 366 HG13 0.10 0.01 -0.17 -0.04 1.21 1.10 2wofA1 ILE 366 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.78 2wofA1 ILE 366 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 2wofA1 VAL 367 H 0.14 0.54 0.18 -0.55 8.24 8.55 2wofA1 VAL 367 HA -0.09 0.49 1.04 -0.75 4.13 4.81 2wofA1 VAL 367 HB 0.18 -0.16 0.31 -0.04 2.12 2.40 2wofA1 VAL 367 HG13 -0.27 0.05 0.02 -0.04 0.97 0.73 2wofA1 VAL 367 HG23 0.10 -0.02 -0.10 -0.04 0.95 0.90 2wofA1 PRO 368 HA 0.25 0.17 0.82 -0.51 4.44 5.17 2wofA1 PRO 368 HB2 0.56 0.11 -0.04 -0.04 2.28 2.87 2wofA1 PRO 368 HB3 0.06 -0.04 0.00 -0.04 2.02 2.00 2wofA1 PRO 368 HG2 0.26 0.00 0.01 -0.04 2.03 2.27 2wofA1 PRO 368 HG3 0.03 0.00 -0.09 -0.04 2.03 1.93 2wofA1 PRO 368 HD2 -0.04 0.12 0.27 -0.04 3.68 4.00 2wofA1 PRO 368 HD3 -0.01 0.22 -0.37 -0.04 3.65 3.45 2wofA1 TYR 369 H 0.44 0.47 0.32 -0.55 8.29 8.97 2wofA1 TYR 369 HA 0.17 0.19 0.91 -0.75 4.56 5.08 2wofA1 TYR 369 HB2 0.22 0.13 0.19 -0.04 3.06 3.55 2wofA1 TYR 369 HB3 0.24 -0.12 0.15 -0.04 2.98 3.20 2wofA1 TYR 369 HD2 0.17 0.06 -0.13 -0.04 7.15 7.21 2wofA1 TYR 369 HE2 -0.02 0.03 -0.05 -0.04 6.85 6.77 2wofA1 GLY 370 H 0.13 0.41 0.23 -0.55 8.43 8.66 2wofA1 GLY 370 HA2 -0.10 0.21 0.81 -0.51 4.01 4.42 2wofA1 GLY 370 HA3 -0.08 0.02 0.32 -0.51 4.01 3.75 2wofA1 ASP 371 H 0.06 0.19 -0.14 -0.55 8.40 7.95 2wofA1 ASP 371 HA -0.73 0.20 0.73 -0.75 4.63 4.08 2wofA1 ASP 371 HB2 -0.36 0.08 -0.01 -0.04 2.71 2.38 2wofA1 ASP 371 HB3 -0.30 0.01 0.05 -0.04 2.70 2.42 2wofA1 PRO 372 HA 0.05 0.17 0.48 -0.51 4.44 4.63 2wofA1 PRO 372 HB2 -0.05 -0.01 0.04 -0.04 2.28 2.22 2wofA1 PRO 372 HB3 -0.09 0.05 0.04 -0.04 2.02 1.99 2wofA1 PRO 372 HG2 -0.16 -0.02 0.00 -0.04 2.03 1.81 2wofA1 PRO 372 HG3 -0.23 0.06 0.06 -0.04 2.03 1.87 2wofA1 PRO 372 HD2 -1.02 0.01 0.18 -0.04 3.68 2.82 2wofA1 PRO 372 HD3 -1.47 0.28 0.26 -0.04 3.65 2.68 2wofA1 ASP 373 H -0.06 0.05 -0.26 -0.55 8.40 7.58 2wofA1 ASP 373 HA 0.10 0.13 0.19 -0.75 4.63 4.30 2wofA1 ASP 373 HB2 0.16 0.02 0.01 -0.04 2.71 2.87 2wofA1 ASP 373 HB3 0.16 -0.15 0.15 -0.04 2.70 2.81 2wofA1 ILE 374 H 0.17 0.14 0.14 -0.55 8.25 8.15 2wofA1 ILE 374 HA 0.34 0.15 0.19 -0.75 4.18 4.11 2wofA1 ILE 374 HB 0.11 0.02 0.09 -0.04 1.89 2.08 2wofA1 ILE 374 HG12 0.06 0.01 -0.14 -0.04 1.49 1.39 2wofA1 ILE 374 HG13 0.09 0.01 -0.16 -0.04 1.21 1.11 2wofA1 ILE 374 HG23 0.09 0.02 -0.08 -0.04 0.93 0.92 2wofA1 ILE 374 HD13 0.18 0.01 0.01 -0.04 0.88 1.04 2wofA1 GLY 375 H 0.20 0.01 -0.17 -0.55 8.43 7.92 2wofA1 GLY 375 HA2 0.01 0.15 0.40 -0.51 4.01 4.06 2wofA1 GLY 375 HA3 -0.14 -0.02 0.25 -0.51 4.01 3.59 2wofA1 TRP 376 H 0.15 0.37 -0.52 -0.55 7.97 7.42 2wofA1 TRP 376 HA -0.42 0.18 0.87 -0.75 4.62 4.50 2wofA1 TRP 376 HB2 -0.08 -0.03 -0.21 -0.04 3.23 2.87 2wofA1 TRP 376 HB3 -0.11 -0.00 -0.02 -0.04 3.23 3.05 2wofA1 TRP 376 HD1 -0.04 -0.20 -0.28 -0.04 7.22 6.66 2wofA1 TRP 376 HE1 -0.03 -0.03 -0.08 -0.04 10.20 10.01 2wofA1 TRP 376 HE3 -0.30 -0.03 0.00 -0.04 7.59 7.22 2wofA1 TRP 376 HZ2 -0.02 0.12 -0.47 -0.04 7.44 7.03 2wofA1 TRP 376 HZ3 -0.55 0.05 -0.07 -0.04 7.13 6.52 2wofA1 TRP 376 HH2 -0.06 0.05 -0.57 -0.04 7.19 6.57 2wofA1 TYR 377 H 0.10 0.30 0.00 -0.55 8.29 8.14 2wofA1 TYR 377 HA 0.10 0.22 0.05 -0.75 4.56 4.18 2wofA1 TYR 377 HB2 0.05 -0.08 0.08 -0.04 3.06 3.06 2wofA1 TYR 377 HB3 0.05 0.33 0.04 -0.04 2.98 3.36 2wofA1 TYR 377 HD2 -0.08 0.04 -0.27 -0.04 7.15 6.80 2wofA1 TYR 377 HE2 -0.54 -0.05 -0.06 -0.04 6.85 6.16 2wofA1 PHE 378 H -0.64 0.04 -0.39 -0.55 8.34 6.81 2wofA1 PHE 378 HA 0.35 0.10 0.56 -0.75 4.62 4.88 2wofA1 PHE 378 HB2 -0.01 0.14 0.03 -0.04 3.15 3.28 2wofA1 PHE 378 HB3 -0.63 -0.05 -0.02 -0.04 3.06 2.32 2wofA1 PHE 378 HD2 -0.64 0.04 -0.17 -0.04 7.28 6.48 2wofA1 PHE 378 HE2 -0.26 0.06 -0.13 -0.04 7.38 7.00 2wofA1 PHE 378 HZ -0.26 -0.00 -0.17 -0.04 7.32 6.85 2wofA1 LYS 379 H -0.40 0.54 -0.25 -0.55 8.42 7.75 2wofA1 LYS 379 HA -0.33 -0.02 0.18 -0.75 4.32 3.40 2wofA1 LYS 379 HB2 -0.82 -0.03 0.08 -0.04 1.87 1.06 2wofA1 LYS 379 HB3 -0.15 0.03 0.23 -0.04 1.79 1.86 2wofA1 LYS 379 HG2 -0.12 -0.01 -0.09 -0.04 1.46 1.19 2wofA1 LYS 379 HG3 -0.40 -0.03 -0.02 -0.04 1.46 0.97 2wofA1 LYS 379 HD2 -0.76 -0.01 0.04 -0.04 1.69 0.92 2wofA1 LYS 379 HD3 -0.82 -0.01 -0.02 -0.04 1.68 0.79 2wofA1 LYS 379 HE2 -0.49 -0.05 -0.02 -0.04 2.99 2.39 2wofA1 LYS 379 HE3 -1.04 0.17 0.09 -0.04 2.99 2.17 2wofA1 ALA 380 H 0.00 0.22 0.11 -0.55 8.40 8.18 2wofA1 ALA 380 HA 0.27 0.27 0.52 -0.75 4.34 4.64 2wofA1 ALA 380 HB3 0.12 0.02 -0.04 -0.04 1.41 1.46 2wofA1 TYR 381 H 0.44 0.53 0.16 -0.55 8.29 8.87 2wofA1 TYR 381 HA 0.22 0.08 0.75 -0.75 4.56 4.86 2wofA1 TYR 381 HB2 0.14 0.06 0.25 -0.04 3.06 3.46 2wofA1 TYR 381 HB3 0.14 -0.05 -0.05 -0.04 2.98 2.97 2wofA1 TYR 381 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.11 2wofA1 TYR 381 HE2 -0.14 0.03 -0.04 -0.04 6.85 6.65 2wofA1 LEU 382 H 0.21 0.24 0.15 -0.55 8.37 8.42 2wofA1 LEU 382 HA 0.15 0.42 0.96 -0.75 4.35 5.13 2wofA1 LEU 382 HB2 0.08 -0.06 0.25 -0.04 1.64 1.87 2wofA1 LEU 382 HB3 0.07 -0.11 0.15 -0.04 1.64 1.70 2wofA1 LEU 382 HG 0.08 0.06 -0.05 -0.04 1.64 1.68 2wofA1 LEU 382 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2wofA1 LEU 382 HD23 0.10 0.01 -0.02 -0.04 0.89 0.94 2wofA1 ASP 383 H 0.16 0.30 -0.08 -0.55 8.40 8.23 2wofA1 ASP 383 HA 0.38 0.08 -0.05 -0.75 4.63 4.29 2wofA1 ASP 383 HB2 0.12 -0.04 0.05 -0.04 2.71 2.80 2wofA1 ASP 383 HB3 0.19 0.08 -0.07 -0.04 2.70 2.86 2wofA1 SER 384 H 0.12 0.03 -0.00 -0.55 8.46 8.06 2wofA1 SER 384 HA 0.15 0.00 0.69 -0.75 4.49 4.59 2wofA1 SER 384 HB2 0.04 0.09 -0.10 -0.04 3.95 3.93 2wofA1 SER 384 HB3 0.13 0.09 0.09 -0.04 3.93 4.19 2wofA1 GLY 385 H 0.02 -0.01 -0.06 -0.55 8.43 7.83 2wofA1 GLY 385 HA2 -0.17 0.09 0.27 -0.51 4.01 3.69 2wofA1 GLY 385 HA3 -0.10 0.03 0.28 -0.51 4.01 3.71 2wofA1 ASP 386 H 0.05 0.50 0.00 -0.55 8.40 8.41 2wofA1 ASP 386 HA -0.12 0.10 0.72 -0.75 4.63 4.58 2wofA1 ASP 386 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 2wofA1 ASP 386 HB3 -0.43 -0.03 0.09 -0.04 2.70 2.29 2wofA1 TYR 387 H 0.20 0.18 -0.21 -0.55 8.29 7.90 2wofA1 TYR 387 HA 0.13 0.23 1.11 -0.75 4.56 5.27 2wofA1 TYR 387 HB2 0.18 0.18 0.08 -0.04 3.06 3.46 2wofA1 TYR 387 HB3 0.20 -0.00 0.01 -0.04 2.98 3.15 2wofA1 TYR 387 HD2 0.30 0.02 -0.10 -0.04 7.15 7.33 2wofA1 TYR 387 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.80 2wofA1 GLY 388 H 0.16 0.32 0.24 -0.55 8.43 8.60 2wofA1 GLY 388 HA2 0.10 0.02 0.63 -0.51 4.01 4.25 2wofA1 GLY 388 HA3 0.13 0.09 0.71 -0.51 4.01 4.43 2wofA1 MET 389 H 0.19 0.29 0.33 -0.55 8.47 8.73 2wofA1 MET 389 HA 0.23 0.09 0.20 -0.75 4.52 4.28 2wofA1 MET 389 HB2 0.35 0.14 0.12 -0.04 2.15 2.71 2wofA1 MET 389 HB3 0.54 0.03 -0.17 -0.04 2.03 2.39 2wofA1 MET 389 HG2 0.20 0.04 -0.22 -0.04 2.63 2.61 2wofA1 MET 389 HG3 0.22 0.05 -0.49 -0.04 2.56 2.29 2wofA1 MET 389 HE3 0.26 0.04 -0.10 -0.04 2.10 2.25 2wofA1 GLY 390 H 0.23 0.20 -0.42 -0.55 8.43 7.89 2wofA1 GLY 390 HA2 0.40 0.03 0.38 -0.51 4.01 4.32 2wofA1 GLY 390 HA3 0.12 0.10 0.25 -0.51 4.01 3.96 2wofA1 THR 391 H 0.15 0.40 -0.13 -0.55 8.28 8.16 2wofA1 THR 391 HA 0.11 -0.02 0.41 -0.75 4.39 4.14 2wofA1 THR 391 HB 0.13 0.31 0.20 -0.04 4.32 4.91 2wofA1 THR 391 HG23 0.11 -0.04 -0.01 -0.04 1.22 1.24 2wofA1 LEU 392 H 0.17 0.28 -0.32 -0.55 8.37 7.95 2wofA1 LEU 392 HA 0.07 0.09 0.66 -0.75 4.35 4.41 2wofA1 LEU 392 HB2 0.12 -0.08 -0.01 -0.04 1.64 1.63 2wofA1 LEU 392 HB3 0.05 0.14 0.23 -0.04 1.64 2.02 2wofA1 LEU 392 HG 0.12 0.10 -0.01 -0.04 1.64 1.80 2wofA1 LEU 392 HD13 0.16 -0.04 -0.06 -0.04 0.93 0.95 2wofA1 LEU 392 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 2wofA1 THR 393 H 0.20 0.30 -0.72 -0.55 8.28 7.52 2wofA1 THR 393 HA 0.09 0.03 0.59 -0.75 4.39 4.34 2wofA1 THR 393 HB 0.21 -0.06 0.05 -0.04 4.32 4.47 2wofA1 THR 393 HG23 0.26 -0.03 -0.11 -0.04 1.22 1.31 2wofA1 SER 394 H -0.09 0.66 0.34 -0.55 8.46 8.82 2wofA1 SER 394 HA 0.00 0.16 0.87 -0.75 4.49 4.76 2wofA1 SER 394 HB2 -0.09 -0.08 -0.05 -0.04 3.95 3.68 2wofA1 SER 394 HB3 -0.05 -0.00 -0.07 -0.04 3.93 3.77 2wofA1 PRO 395 HA 0.05 0.22 0.33 -0.51 4.44 4.54 2wofA1 PRO 395 HB2 0.01 -0.11 -0.03 -0.04 2.28 2.11 2wofA1 PRO 395 HB3 0.02 0.13 -0.01 -0.04 2.02 2.13 2wofA1 PRO 395 HG2 0.02 -0.08 0.07 -0.04 2.03 2.00 2wofA1 PRO 395 HG3 0.04 0.09 0.06 -0.04 2.03 2.18 2wofA1 PRO 395 HD2 0.01 -0.01 0.18 -0.04 3.68 3.82 2wofA1 PRO 395 HD3 0.03 0.33 0.20 -0.04 3.65 4.16 2wofA1 ILE 396 H 0.05 0.73 0.31 -0.55 8.25 8.80 2wofA1 ILE 396 HA 0.02 -0.01 0.45 -0.75 4.18 3.89 2wofA1 ILE 396 HB 0.06 0.03 0.06 -0.04 1.89 1.99 2wofA1 ILE 396 HG12 0.07 -0.05 -0.16 -0.04 1.49 1.31 2wofA1 ILE 396 HG13 0.06 0.15 -0.01 -0.04 1.21 1.37 2wofA1 ILE 396 HG23 0.03 -0.06 -0.40 -0.04 0.93 0.45 2wofA1 ILE 396 HD13 0.14 0.02 -0.25 -0.04 0.88 0.74 2wofA1 ALA 397 H -0.00 0.13 0.13 -0.55 8.40 8.11 2wofA1 ALA 397 HA -0.00 0.13 0.67 -0.75 4.34 4.38 2wofA1 ALA 397 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 2wofA1 ARG 398 H -0.01 0.22 0.10 -0.55 8.46 8.22 2wofA1 ARG 398 HA -0.01 -0.01 0.17 -0.75 4.34 3.74 2wofA1 ARG 398 HB2 -0.01 0.05 0.11 -0.04 1.90 2.02 2wofA1 ARG 398 HB3 -0.01 0.00 0.10 -0.04 1.80 1.85 2wofA1 ARG 398 HG2 -0.00 0.02 -0.10 -0.04 1.67 1.55 2wofA1 ARG 398 HG3 0.01 -0.01 0.01 -0.04 1.67 1.63 2wofA1 ARG 398 HD2 -0.01 0.00 0.02 -0.04 3.22 3.19 2wofA1 ARG 398 HD3 0.01 -0.00 0.04 -0.04 3.22 3.23 2wofA1 GLY 399 H -0.03 0.25 0.04 -0.55 8.43 8.14 2wofA1 GLY 399 HA2 -0.03 -0.11 0.26 -0.51 4.01 3.61 2wofA1 GLY 399 HA3 -0.02 0.07 0.39 -0.51 4.01 3.94 2wofA1 LYS 400 H -0.03 0.46 -0.39 -0.55 8.42 7.91 2wofA1 LYS 400 HA -0.03 0.21 1.00 -0.75 4.32 4.75 2wofA1 LYS 400 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 2wofA1 LYS 400 HB3 -0.02 -0.03 -0.09 -0.04 1.79 1.61 2wofA1 LYS 400 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.21 2wofA1 LYS 400 HG3 -0.01 0.12 -0.17 -0.04 1.46 1.36 2wofA1 LYS 400 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 2wofA1 LYS 400 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 2wofA1 LYS 400 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2wofA1 LYS 400 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.93 2wofA1 ASP 401 H -0.02 0.44 0.16 -0.55 8.40 8.43 2wofA1 ASP 401 HA -0.00 0.11 0.55 -0.75 4.63 4.54 2wofA1 ASP 401 HB2 -0.00 -0.08 0.03 -0.04 2.71 2.61 2wofA1 ASP 401 HB3 0.01 0.04 -0.01 -0.04 2.70 2.70 2wofA1 ALA 402 H -0.05 0.13 -0.30 -0.55 8.40 7.63 2wofA1 ALA 402 HA -0.24 0.20 0.31 -0.75 4.34 3.86 2wofA1 ALA 402 HB3 -0.15 0.00 -0.16 -0.04 1.41 1.06 2wofA1 PRO 403 HA -0.14 0.19 0.37 -0.51 4.44 4.34 2wofA1 PRO 403 HB2 -0.14 -0.11 -0.01 -0.04 2.28 1.98 2wofA1 PRO 403 HB3 -0.19 0.09 0.05 -0.04 2.02 1.93 2wofA1 PRO 403 HG2 -0.78 -0.02 -0.09 -0.04 2.03 1.10 2wofA1 PRO 403 HG3 -0.77 0.10 -0.07 -0.04 2.03 1.25 2wofA1 PRO 403 HD2 -1.50 0.10 0.05 -0.04 3.68 2.29 2wofA1 PRO 403 HD3 -0.70 0.21 -0.01 -0.04 3.65 3.11 2wofA1 SER 404 H -0.04 0.17 0.19 -0.55 8.46 8.23 2wofA1 SER 404 HA -0.01 0.07 0.41 -0.75 4.49 4.21 2wofA1 SER 404 HB2 0.03 0.04 0.15 -0.04 3.95 4.13 2wofA1 SER 404 HB3 0.01 0.09 0.21 -0.04 3.93 4.19 2wofA1 ASN 405 H -0.01 -0.04 -0.49 -0.55 8.53 7.45 2wofA1 ASN 405 HA 0.09 0.25 0.87 -0.75 4.76 5.21 2wofA1 ASN 405 HB2 0.10 -0.04 0.07 -0.04 2.88 2.97 2wofA1 ASN 405 HB3 0.07 0.15 -0.06 -0.04 2.79 2.91 2wofA1 ASN 405 HD21 0.18 0.55 0.08 -0.04 7.03 7.81 2wofA1 ASN 405 HD22 0.15 -0.08 -0.02 -0.04 7.74 7.75 2wofA1 ALA 406 H 0.01 0.35 -0.33 -0.55 8.40 7.89 2wofA1 ALA 406 HA 0.22 0.13 0.69 -0.75 4.34 4.63 2wofA1 ALA 406 HB3 0.03 -0.03 -0.12 -0.04 1.41 1.25 2wofA1 VAL 407 H 0.20 0.75 0.40 -0.55 8.24 9.04 2wofA1 VAL 407 HA 0.16 0.05 0.84 -0.75 4.13 4.43 2wofA1 VAL 407 HB 0.23 0.04 0.18 -0.04 2.12 2.53 2wofA1 VAL 407 HG13 0.25 -0.01 -0.12 -0.04 0.97 1.05 2wofA1 VAL 407 HG23 0.22 -0.02 -0.15 -0.04 0.95 0.96 2wofA1 LEU 408 H 0.12 0.18 0.15 -0.55 8.37 8.27 2wofA1 LEU 408 HA 0.11 0.26 0.98 -0.75 4.35 4.94 2wofA1 LEU 408 HB2 0.04 -0.02 0.15 -0.04 1.64 1.77 2wofA1 LEU 408 HB3 0.06 0.01 0.02 -0.04 1.64 1.69 2wofA1 LEU 408 HG 0.05 -0.01 -0.13 -0.04 1.64 1.52 2wofA1 LEU 408 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 2wofA1 LEU 408 HD23 0.08 0.02 -0.35 -0.04 0.89 0.60 2wofA1 LEU 409 H 0.10 0.84 0.37 -0.55 8.37 9.13 2wofA1 LEU 409 HA 0.09 0.07 0.71 -0.75 4.35 4.47 2wofA1 LEU 409 HB2 0.07 -0.03 0.10 -0.04 1.64 1.74 2wofA1 LEU 409 HB3 0.06 0.10 0.00 -0.04 1.64 1.76 2wofA1 LEU 409 HG 0.10 0.04 -0.10 -0.04 1.64 1.64 2wofA1 LEU 409 HD13 0.02 0.00 -0.08 -0.04 0.93 0.83 2wofA1 LEU 409 HD23 0.26 0.00 -0.13 -0.04 0.89 0.98 2wofA1 ASN 410 H 0.00 0.15 0.24 -0.55 8.53 8.37 2wofA1 ASN 410 HA 0.02 0.18 1.07 -0.75 4.76 5.29 2wofA1 ASN 410 HB2 -0.02 -0.02 0.10 -0.04 2.88 2.89 2wofA1 ASN 410 HB3 -0.00 0.05 -0.00 -0.04 2.79 2.79 2wofA1 ASN 410 HD21 -0.05 0.05 0.03 -0.04 7.03 7.02 2wofA1 ASN 410 HD22 -0.05 -0.01 0.04 -0.04 7.74 7.68 2wofA1 GLU 411 H 0.02 0.61 0.32 -0.55 8.60 9.01 2wofA1 GLU 411 HA -0.01 0.14 0.87 -0.75 4.29 4.53 2wofA1 GLU 411 HB2 0.03 0.05 -0.02 -0.04 2.09 2.10 2wofA1 GLU 411 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.88 2wofA1 GLU 411 HG2 0.02 -0.06 -0.68 -0.04 2.34 1.58 2wofA1 GLU 411 HG3 -0.01 0.03 -0.24 -0.04 2.34 2.07 2wofA1 THR 412 H -0.02 0.19 0.19 -0.55 8.28 8.10 2wofA1 THR 412 HA 0.00 0.35 1.20 -0.75 4.39 5.20 2wofA1 THR 412 HB -0.02 -0.01 0.10 -0.04 4.32 4.36 2wofA1 THR 412 HG23 -0.01 -0.03 -0.20 -0.04 1.22 0.94 2wofA1 ILE 413 H 0.01 0.65 0.37 -0.55 8.25 8.73 2wofA1 ILE 413 HA -0.01 0.15 0.76 -0.75 4.18 4.33 2wofA1 ILE 413 HB 0.02 -0.08 0.10 -0.04 1.89 1.90 2wofA1 ILE 413 HG12 0.04 0.04 -0.10 -0.04 1.49 1.43 2wofA1 ILE 413 HG13 0.04 -0.03 -0.35 -0.04 1.21 0.83 2wofA1 ILE 413 HG23 0.00 -0.00 -0.35 -0.04 0.93 0.53 2wofA1 ILE 413 HD13 0.07 0.03 -0.19 -0.04 0.88 0.74 2wofA1 ALA 414 H 0.01 0.15 0.19 -0.55 8.40 8.20 2wofA1 ALA 414 HA -0.02 0.10 0.64 -0.75 4.34 4.31 2wofA1 ALA 414 HB3 -0.05 -0.01 -0.00 -0.04 1.41 1.31 2wofA1 ASP 415 H -0.01 0.63 0.18 -0.55 8.40 8.66 2wofA1 ASP 415 HA 0.10 0.24 0.82 -0.75 4.63 5.04 2wofA1 ASP 415 HB2 0.14 -0.08 0.24 -0.04 2.71 2.97 2wofA1 ASP 415 HB3 0.05 0.13 0.12 -0.04 2.70 2.96 2wofA1 TYR 416 H 0.34 0.14 0.20 -0.55 8.29 8.42 2wofA1 TYR 416 HA 0.15 0.45 0.39 -0.75 4.56 4.79 2wofA1 TYR 416 HB2 0.10 0.02 0.15 -0.04 3.06 3.29 2wofA1 TYR 416 HB3 0.09 0.04 0.19 -0.04 2.98 3.27 2wofA1 TYR 416 HD2 0.08 0.05 0.05 -0.04 7.15 7.28 2wofA1 TYR 416 HE2 0.06 0.08 0.00 -0.04 6.85 6.95 2wofA1 THR 417 H -0.40 -0.01 -0.25 -0.55 8.28 7.07 2wofA1 THR 417 HA 0.06 0.29 1.02 -0.75 4.39 5.01 2wofA1 THR 417 HB -0.06 0.10 0.14 -0.04 4.32 4.46 2wofA1 THR 417 HG23 -0.62 -0.01 -0.01 -0.04 1.22 0.55 2wofA1 GLY 418 H -0.06 0.47 -0.29 -0.55 8.43 8.00 2wofA1 GLY 418 HA2 -0.36 0.03 0.18 -0.51 4.01 3.35 2wofA1 GLY 418 HA3 -0.61 0.14 0.32 -0.51 4.01 3.35 2wofA1 VAL 419 H -0.10 -0.08 -0.23 -0.55 8.24 7.28 2wofA1 VAL 419 HA -0.08 0.23 0.72 -0.75 4.13 4.25 2wofA1 VAL 419 HB -0.06 -0.14 0.06 -0.04 2.12 1.94 2wofA1 VAL 419 HG13 -0.03 0.07 -0.06 -0.04 0.97 0.91 2wofA1 VAL 419 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.77 2wofA1 PRO 420 HA -0.03 0.13 0.47 -0.51 4.44 4.50 2wofA1 PRO 420 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.20 2wofA1 PRO 420 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.97 2wofA1 PRO 420 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.03 2wofA1 PRO 420 HG3 -0.05 0.08 0.11 -0.04 2.03 2.13 2wofA1 PRO 420 HD2 -0.04 0.08 0.19 -0.04 3.68 3.87 2wofA1 PRO 420 HD3 -0.06 0.25 0.24 -0.04 3.65 4.03 2wofA1 MET 421 H -0.00 0.65 0.34 -0.55 8.47 8.91 2wofA1 MET 421 HA 0.01 0.10 0.85 -0.75 4.52 4.73 2wofA1 MET 421 HB2 0.02 -0.02 -0.13 -0.04 2.15 1.98 2wofA1 MET 421 HB3 0.03 0.02 0.04 -0.04 2.03 2.07 2wofA1 MET 421 HG2 0.04 0.05 -0.24 -0.04 2.63 2.44 2wofA1 MET 421 HG3 0.04 -0.00 -0.01 -0.04 2.56 2.54 2wofA1 MET 421 HE3 0.07 0.06 0.02 -0.04 2.10 2.21 2wofA1 GLU 422 H 0.01 0.17 0.12 -0.55 8.60 8.36 2wofA1 GLU 422 HA 0.01 0.16 0.96 -0.75 4.29 4.67 2wofA1 GLU 422 HB2 -0.00 -0.07 0.02 -0.04 2.09 2.00 2wofA1 GLU 422 HB3 0.00 0.01 0.11 -0.04 1.99 2.08 2wofA1 GLU 422 HG2 0.00 0.05 -0.42 -0.04 2.34 1.93 2wofA1 GLU 422 HG3 -0.00 -0.02 -0.18 -0.04 2.34 2.10 2wofA1 ILE 423 H 0.03 0.87 0.40 -0.55 8.25 9.00 2wofA1 ILE 423 HA 0.04 0.18 0.66 -0.75 4.18 4.31 2wofA1 ILE 423 HB 0.06 -0.12 0.22 -0.04 1.89 2.01 2wofA1 ILE 423 HG12 0.07 0.11 -0.04 -0.04 1.49 1.59 2wofA1 ILE 423 HG13 0.05 -0.09 -0.11 -0.04 1.21 1.03 2wofA1 ILE 423 HG23 0.10 0.04 -0.21 -0.04 0.93 0.81 2wofA1 ILE 423 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.85 2wofA1 PRO 424 HA 0.01 -0.06 0.51 -0.51 4.44 4.39 2wofA1 PRO 424 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 2wofA1 PRO 424 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.05 2wofA1 PRO 424 HG2 0.02 0.06 0.10 -0.04 2.03 2.17 2wofA1 PRO 424 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 2wofA1 PRO 424 HD2 0.03 0.13 0.24 -0.04 3.68 4.04 2wofA1 PRO 424 HD3 0.02 0.31 0.34 -0.04 3.65 4.27 2wofA1 ARG 425 H 0.02 0.08 0.04 -0.55 8.46 8.06 2wofA1 ARG 425 HA 0.05 0.01 0.18 -0.75 4.34 3.82 2wofA1 ARG 425 HB2 0.03 0.09 0.04 -0.04 1.90 2.02 2wofA1 ARG 425 HB3 0.04 -0.03 0.11 -0.04 1.80 1.87 2wofA1 ARG 425 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.60 2wofA1 ARG 425 HG3 0.00 -0.09 -0.28 -0.04 1.67 1.26 2wofA1 ARG 425 HD2 0.00 -0.04 0.03 -0.04 3.22 3.17 2wofA1 ARG 425 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2wofA1 ALA 426 H 0.07 0.38 0.06 -0.55 8.40 8.37 2wofA1 ALA 426 HA 0.16 0.14 0.30 -0.75 4.34 4.18 2wofA1 ALA 426 HB3 0.11 -0.01 -0.07 -0.04 1.41 1.40 2wofA1 ILE 427 H 0.11 0.29 0.02 -0.55 8.25 8.12 2wofA1 ILE 427 HA 0.24 0.36 0.89 -0.75 4.18 4.92 2wofA1 ILE 427 HB 0.07 -0.10 -0.04 -0.04 1.89 1.78 2wofA1 ILE 427 HG12 0.15 0.07 -0.07 -0.04 1.49 1.60 2wofA1 ILE 427 HG13 0.12 -0.05 -0.66 -0.04 1.21 0.57 2wofA1 ILE 427 HG23 0.09 0.00 -0.21 -0.04 0.93 0.78 2wofA1 ILE 427 HD13 -0.10 -0.02 -0.19 -0.04 0.88 0.53 2wofA1 ALA 428 H 0.20 0.72 0.34 -0.55 8.40 9.12 2wofA1 ALA 428 HA 0.14 0.23 1.08 -0.75 4.34 5.03 2wofA1 ALA 428 HB3 0.22 -0.02 -0.04 -0.04 1.41 1.53 2wofA1 VAL 429 H 0.12 0.78 0.41 -0.55 8.24 9.00 2wofA1 VAL 429 HA -0.11 0.42 1.14 -0.75 4.13 4.83 2wofA1 VAL 429 HB -0.14 -0.06 0.13 -0.04 2.12 2.01 2wofA1 VAL 429 HG13 -0.68 -0.00 -0.12 -0.04 0.97 0.12 2wofA1 VAL 429 HG23 -0.07 0.00 -0.16 -0.04 0.95 0.67 2wofA1 PHE 430 H -0.45 0.59 0.29 -0.55 8.34 8.22 2wofA1 PHE 430 HA 0.02 0.11 0.65 -0.75 4.62 4.65 2wofA1 PHE 430 HB2 0.02 0.10 -0.13 -0.04 3.15 3.10 2wofA1 PHE 430 HB3 0.03 -0.01 -0.17 -0.04 3.06 2.87 2wofA1 PHE 430 HD2 -0.01 0.02 -0.45 -0.04 7.28 6.80 2wofA1 PHE 430 HE2 -0.01 0.02 -0.16 -0.04 7.38 7.19 2wofA1 PHE 430 HZ -0.01 0.03 -0.14 -0.04 7.32 7.16 2wofA1 GLU 431 H 0.23 0.17 0.15 -0.55 8.60 8.61 2wofA1 GLU 431 HA -0.17 0.28 0.89 -0.75 4.29 4.53 2wofA1 GLU 431 HB2 0.19 -0.06 0.07 -0.04 2.09 2.25 2wofA1 GLU 431 HB3 0.20 -0.01 0.07 -0.04 1.99 2.21 2wofA1 GLU 431 HG2 0.20 -0.01 -0.12 -0.04 2.34 2.37 2wofA1 GLU 431 HG3 0.14 0.11 -0.03 -0.04 2.34 2.52 2wofA1 ARG 432 H 0.01 0.60 0.35 -0.55 8.46 8.88 2wofA1 ARG 432 HA 0.15 0.07 0.62 -0.75 4.34 4.42 2wofA1 ARG 432 HB2 0.12 0.04 0.03 -0.04 1.90 2.05 2wofA1 ARG 432 HB3 0.26 0.04 -0.20 -0.04 1.80 1.86 2wofA1 ARG 432 HG2 -0.06 0.03 -0.09 -0.04 1.67 1.51 2wofA1 ARG 432 HG3 -0.03 0.00 -0.33 -0.04 1.67 1.27 2wofA1 ARG 432 HD2 0.04 0.04 -0.13 -0.04 3.22 3.14 2wofA1 ARG 432 HD3 0.23 -0.00 -0.17 -0.04 3.22 3.23 2wofA1 TYR 433 H 0.21 0.11 0.13 -0.55 8.29 8.19 2wofA1 TYR 433 HA 0.03 0.23 0.69 -0.75 4.56 4.76 2wofA1 TYR 433 HB2 0.03 0.01 0.12 -0.04 3.06 3.18 2wofA1 TYR 433 HB3 0.02 -0.01 0.16 -0.04 2.98 3.11 2wofA1 TYR 433 HD2 0.00 0.04 -0.03 -0.04 7.15 7.12 2wofA1 TYR 433 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.77 2wofA1 ALA 434 H -0.57 0.59 0.16 -0.55 8.40 8.03 2wofA1 ALA 434 HA -0.26 0.18 0.77 -0.75 4.34 4.27 2wofA1 ALA 434 HB3 -0.19 -0.01 -0.11 -0.04 1.41 1.06 2wofA1 GLY 435 H -1.65 0.04 -0.06 -0.55 8.43 6.21 2wofA1 GLY 435 HA2 -0.13 0.00 0.29 -0.51 4.01 3.66 2wofA1 GLY 435 HA3 -0.17 0.19 0.44 -0.51 4.01 3.97 2wofA1 PRO 436 HA -0.04 0.07 0.79 -0.51 4.44 4.75 2wofA1 PRO 436 HB2 0.00 0.01 -0.20 -0.04 2.28 2.06 2wofA1 PRO 436 HB3 0.02 0.00 0.03 -0.04 2.02 2.03 2wofA1 PRO 436 HG2 0.02 0.05 0.02 -0.04 2.03 2.07 2wofA1 PRO 436 HG3 0.04 0.01 0.04 -0.04 2.03 2.08 2wofA1 PRO 436 HD2 -0.03 0.18 0.18 -0.04 3.68 3.97 2wofA1 PRO 436 HD3 0.02 0.07 0.19 -0.04 3.65 3.89 2wofA1 GLU 437 H -0.13 0.51 0.21 -0.55 8.60 8.64 2wofA1 GLU 437 HA -0.05 0.05 0.32 -0.75 4.29 3.86 2wofA1 GLU 437 HB2 -0.11 0.00 -0.25 -0.04 2.09 1.69 2wofA1 GLU 437 HB3 -0.35 -0.02 -0.21 -0.04 1.99 1.37 2wofA1 GLU 437 HG2 -0.08 -0.00 -0.08 -0.04 2.34 2.14 2wofA1 GLU 437 HG3 -0.04 0.00 -0.26 -0.04 2.34 2.00 2wofA1 TYR 438 H -0.25 0.30 0.08 -0.55 8.29 7.87 2wofA1 TYR 438 HA 0.01 0.16 0.41 -0.75 4.56 4.38 2wofA1 TYR 438 HB2 0.00 -0.01 0.04 -0.04 3.06 3.05 2wofA1 TYR 438 HB3 -0.00 0.15 -0.01 -0.04 2.98 3.07 2wofA1 TYR 438 HD2 0.00 0.03 -0.38 -0.04 7.15 6.76 2wofA1 TYR 438 HE2 -0.01 -0.02 -0.24 -0.04 6.85 6.54 2wofA1 LYS 439 H 0.18 0.31 0.16 -0.55 8.42 8.52 2wofA1 LYS 439 HA 0.18 0.27 0.75 -0.75 4.32 4.77 2wofA1 LYS 439 HB2 0.07 0.03 -0.01 -0.04 1.87 1.92 2wofA1 LYS 439 HB3 0.08 -0.02 0.01 -0.04 1.79 1.82 2wofA1 LYS 439 HG2 0.07 -0.12 -0.34 -0.04 1.46 1.03 2wofA1 LYS 439 HG3 0.05 0.11 -0.01 -0.04 1.46 1.57 2wofA1 LYS 439 HD2 0.04 0.01 -0.04 -0.04 1.69 1.65 2wofA1 LYS 439 HD3 0.04 -0.00 -0.06 -0.04 1.68 1.62 2wofA1 LYS 439 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 2wofA1 LYS 439 HE3 0.01 -0.06 -0.07 -0.04 2.99 2.83 2wofA1 HIS 440 H 0.16 0.56 0.26 -0.55 8.41 8.84 2wofA1 HIS 440 HA 0.03 0.12 0.28 -0.75 4.63 4.30 2wofA1 HIS 440 HB2 -0.00 0.07 0.08 -0.04 3.26 3.37 2wofA1 HIS 440 HB3 0.01 -0.00 0.14 -0.04 3.20 3.30 2wofA1 HIS 440 HD2 -0.01 0.02 -0.06 -0.04 6.97 6.88 2wofA1 HIS 440 HE1 -0.00 0.01 -0.10 -0.04 7.75 7.62 2wofA1 GLN 441 H -0.17 0.20 -0.03 -0.55 8.47 7.93 2wofA1 GLN 441 HA -0.19 0.19 0.87 -0.75 4.36 4.47 2wofA1 GLN 441 HB2 -0.06 -0.01 0.02 -0.04 2.15 2.06 2wofA1 GLN 441 HB3 -0.08 -0.01 0.14 -0.04 2.02 2.03 2wofA1 GLN 441 HG2 -0.05 -0.03 -0.02 -0.04 2.40 2.27 2wofA1 GLN 441 HG3 -0.09 -0.02 -0.18 -0.04 2.39 2.06 2wofA1 GLN 441 HE21 -0.05 0.32 -0.05 -0.04 6.97 7.14 2wofA1 GLN 441 HE22 -0.09 0.16 -0.34 -0.04 7.69 7.38 2wofA1 GLU 442 H -0.46 0.25 -0.17 -0.55 8.60 7.68 2wofA1 GLU 442 HA -0.22 0.00 0.44 -0.75 4.29 3.77 2wofA1 GLU 442 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 2wofA1 GLU 442 HB3 -0.06 0.04 -0.01 -0.04 1.99 1.91 2wofA1 GLU 442 HG2 0.04 0.00 -0.06 -0.04 2.34 2.28 2wofA1 GLU 442 HG3 0.00 0.18 -0.23 -0.04 2.34 2.25 2wofA1 MET 443 H -0.02 0.07 0.16 -0.55 8.47 8.13 2wofA1 MET 443 HA -0.03 0.02 0.32 -0.75 4.52 4.07 2wofA1 MET 443 HB2 -0.00 0.02 0.15 -0.04 2.15 2.28 2wofA1 MET 443 HB3 0.00 -0.01 0.13 -0.04 2.03 2.11 2wofA1 MET 443 HG2 -0.00 -0.01 -0.00 -0.04 2.63 2.57 2wofA1 MET 443 HG3 -0.01 0.04 -0.19 -0.04 2.56 2.36 2wofA1 MET 443 HE3 -0.00 0.00 0.03 -0.04 2.10 2.09 2wofA1 GLY 444 H -0.02 0.09 0.17 -0.55 8.43 8.12 2wofA1 GLY 444 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 2wofA1 GLY 444 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 2wofA1 GLN 445 H -0.04 0.53 -0.23 -0.55 8.47 8.19 2wofA1 GLN 445 HA -0.01 0.16 0.90 -0.75 4.36 4.64 2wofA1 GLN 445 HB2 -0.04 -0.01 -0.09 -0.04 2.15 1.97 2wofA1 GLN 445 HB3 -0.01 0.02 0.08 -0.04 2.02 2.06 2wofA1 GLN 445 HG2 -0.01 0.14 -0.47 -0.04 2.40 2.03 2wofA1 GLN 445 HG3 0.00 -0.09 -0.12 -0.04 2.39 2.13 2wofA1 GLN 445 HE21 -0.00 -0.07 -0.02 -0.04 6.97 6.84 2wofA1 GLN 445 HE22 -0.00 0.02 -0.13 -0.04 7.69 7.54 2wofA1 PRO 446 HA -0.01 -0.00 0.59 -0.51 4.44 4.50 2wofA1 PRO 446 HB2 -0.00 0.09 0.04 -0.04 2.28 2.37 2wofA1 PRO 446 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.10 2wofA1 PRO 446 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2wofA1 PRO 446 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 2wofA1 PRO 446 HD2 -0.01 0.09 0.20 -0.04 3.68 3.93 2wofA1 PRO 446 HD3 -0.01 0.14 0.19 -0.04 3.65 3.94 2wofA1 ASN 447 H -0.01 0.03 0.18 -0.55 8.53 8.19 2wofA1 ASN 447 HA -0.04 0.08 0.50 -0.75 4.76 4.55 2wofA1 ASN 447 HB2 -0.02 -0.00 0.10 -0.04 2.88 2.92 2wofA1 ASN 447 HB3 -0.00 -0.03 0.06 -0.04 2.79 2.77 2wofA1 ASN 447 HD21 0.02 -0.00 -0.30 -0.04 7.03 6.70 2wofA1 ASN 447 HD22 0.01 -0.02 -0.22 -0.04 7.74 7.47 2wofA1 VAL 448 H 0.01 0.45 0.26 -0.55 8.24 8.42 2wofA1 VAL 448 HA 0.06 0.17 0.79 -0.75 4.13 4.39 2wofA1 VAL 448 HB 0.10 -0.00 0.23 -0.04 2.12 2.41 2wofA1 VAL 448 HG13 0.18 -0.02 -0.15 -0.04 0.97 0.95 2wofA1 VAL 448 HG23 0.05 0.03 -0.11 -0.04 0.95 0.88 2wofA1 SER 449 H 0.05 0.34 0.11 -0.55 8.46 8.40 2wofA1 SER 449 HA 0.06 0.25 0.83 -0.75 4.49 4.87 2wofA1 SER 449 HB2 0.02 -0.04 -0.01 -0.04 3.95 3.88 2wofA1 SER 449 HB3 0.01 0.01 -0.09 -0.04 3.93 3.82 2wofA1 THR 450 H -0.25 0.44 0.28 -0.55 8.28 8.21 2wofA1 THR 450 HA -0.08 0.18 0.65 -0.75 4.39 4.39 2wofA1 THR 450 HB -0.19 0.06 0.12 -0.04 4.32 4.27 2wofA1 THR 450 HG23 -0.12 0.02 -0.16 -0.04 1.22 0.93 2wofA1 GLU 451 H -0.04 0.20 0.16 -0.55 8.60 8.38 2wofA1 GLU 451 HA -0.01 0.11 0.84 -0.75 4.29 4.48 2wofA1 GLU 451 HB2 0.22 0.10 0.05 -0.04 2.09 2.42 2wofA1 GLU 451 HB3 0.17 -0.02 0.02 -0.04 1.99 2.12 2wofA1 GLU 451 HG2 0.04 -0.04 0.11 -0.04 2.34 2.41 2wofA1 GLU 451 HG3 0.08 0.01 -0.10 -0.04 2.34 2.28 2wofA1 ARG 452 H -0.15 0.70 0.31 -0.55 8.46 8.77 2wofA1 ARG 452 HA -0.03 0.02 0.74 -0.75 4.34 4.32 2wofA1 ARG 452 HB2 -0.09 0.02 -0.26 -0.04 1.90 1.53 2wofA1 ARG 452 HB3 -0.20 0.08 -0.26 -0.04 1.80 1.37 2wofA1 ARG 452 HG2 -0.10 -0.05 -0.34 -0.04 1.67 1.14 2wofA1 ARG 452 HG3 0.01 -0.09 0.00 -0.04 1.67 1.55 2wofA1 ARG 452 HD2 -0.07 0.22 -0.07 -0.04 3.22 3.25 2wofA1 ARG 452 HD3 0.00 -0.07 -0.08 -0.04 3.22 3.04 2wofA1 ARG 453 H 0.09 0.16 0.18 -0.55 8.46 8.33 2wofA1 ARG 453 HA 0.07 0.35 0.80 -0.75 4.34 4.82 2wofA1 ARG 453 HB2 0.35 -0.05 0.09 -0.04 1.90 2.24 2wofA1 ARG 453 HB3 0.39 0.03 -0.01 -0.04 1.80 2.17 2wofA1 ARG 453 HG2 0.11 -0.02 -0.32 -0.04 1.67 1.40 2wofA1 ARG 453 HG3 0.18 0.00 -0.07 -0.04 1.67 1.75 2wofA1 ARG 453 HD2 0.19 -0.02 -0.15 -0.04 3.22 3.20 2wofA1 ARG 453 HD3 0.14 0.17 -0.00 -0.04 3.22 3.48 2wofA1 GLU 454 H -0.00 0.62 0.24 -0.55 8.60 8.90 2wofA1 GLU 454 HA 0.01 0.28 0.96 -0.75 4.29 4.79 2wofA1 GLU 454 HB2 -0.20 -0.01 -0.07 -0.04 2.09 1.76 2wofA1 GLU 454 HB3 -0.30 0.03 -0.17 -0.04 1.99 1.51 2wofA1 GLU 454 HG2 -0.57 -0.01 -0.16 -0.04 2.34 1.56 2wofA1 GLU 454 HG3 -0.21 -0.08 -0.35 -0.04 2.34 1.66 2wofA1 LEU 455 H -0.50 0.67 0.24 -0.55 8.37 8.24 2wofA1 LEU 455 HA -0.70 0.14 0.86 -0.75 4.35 3.90 2wofA1 LEU 455 HB2 -2.86 -0.03 -0.02 -0.04 1.64 -1.31 2wofA1 LEU 455 HB3 -0.85 -0.03 0.14 -0.04 1.64 0.86 2wofA1 LEU 455 HG -0.57 0.09 -0.34 -0.04 1.64 0.78 2wofA1 LEU 455 HD13 -1.02 -0.00 -0.19 -0.04 0.93 -0.33 2wofA1 LEU 455 HD23 -0.44 -0.00 -0.17 -0.04 0.89 0.23 2wofA1 VAL 456 H -0.67 0.72 0.26 -0.55 8.24 8.00 2wofA1 VAL 456 HA -0.31 0.27 0.94 -0.75 4.13 4.28 2wofA1 VAL 456 HB -1.90 -0.03 0.01 -0.04 2.12 0.16 2wofA1 VAL 456 HG13 -0.21 -0.01 -0.27 -0.04 0.97 0.44 2wofA1 VAL 456 HG23 -0.45 0.00 -0.22 -0.04 0.95 0.24 2wofA1 VAL 457 H -0.03 0.71 0.35 -0.55 8.24 8.71 2wofA1 VAL 457 HA -0.02 0.29 0.98 -0.75 4.13 4.63 2wofA1 VAL 457 HB 0.17 -0.06 0.23 -0.04 2.12 2.41 2wofA1 VAL 457 HG13 0.05 0.00 -0.12 -0.04 0.97 0.86 2wofA1 VAL 457 HG23 0.08 0.00 -0.11 -0.04 0.95 0.88 2wofA1 ARG 458 H 0.16 0.69 0.29 -0.55 8.46 9.05 2wofA1 ARG 458 HA 0.31 0.41 1.08 -0.75 4.34 5.39 2wofA1 ARG 458 HB2 0.34 -0.05 -0.11 -0.04 1.90 2.04 2wofA1 ARG 458 HB3 0.35 -0.07 0.07 -0.04 1.80 2.10 2wofA1 ARG 458 HG2 0.22 -0.05 -0.31 -0.04 1.67 1.49 2wofA1 ARG 458 HG3 0.26 0.05 -0.11 -0.04 1.67 1.83 2wofA1 ARG 458 HD2 0.25 -0.01 -0.06 -0.04 3.22 3.35 2wofA1 ARG 458 HD3 0.18 0.07 -0.09 -0.04 3.22 3.34 2wofA1 TRP 459 H 0.49 0.66 0.42 -0.55 7.97 8.99 2wofA1 TRP 459 HA 0.14 0.22 0.98 -0.75 4.62 5.21 2wofA1 TRP 459 HB2 0.14 -0.02 -0.03 -0.04 3.23 3.28 2wofA1 TRP 459 HB3 0.28 -0.04 0.15 -0.04 3.23 3.58 2wofA1 TRP 459 HD1 0.08 0.38 0.16 -0.04 7.22 7.80 2wofA1 TRP 459 HE1 0.07 0.04 -0.01 -0.04 10.20 10.26 2wofA1 TRP 459 HE3 0.28 -0.05 0.00 -0.04 7.59 7.78 2wofA1 TRP 459 HZ2 0.07 0.06 -0.69 -0.04 7.44 6.85 2wofA1 TRP 459 HZ3 -0.40 -0.05 -0.04 -0.04 7.13 6.59 2wofA1 TRP 459 HH2 0.02 -0.12 -0.31 -0.04 7.19 6.74 2wofA1 ILE 460 H -0.15 0.34 0.23 -0.55 8.25 8.12 2wofA1 ILE 460 HA -0.34 0.40 1.22 -0.75 4.18 4.70 2wofA1 ILE 460 HB -0.12 0.17 0.12 -0.04 1.89 2.02 2wofA1 ILE 460 HG12 -0.07 0.01 -0.17 -0.04 1.49 1.22 2wofA1 ILE 460 HG13 0.01 -0.10 -0.26 -0.04 1.21 0.82 2wofA1 ILE 460 HG23 -0.18 -0.01 -0.22 -0.04 0.93 0.48 2wofA1 ILE 460 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.70 2wofA1 SER 461 H -0.46 0.56 0.37 -0.55 8.46 8.38 2wofA1 SER 461 HA -0.24 0.20 0.92 -0.75 4.49 4.62 2wofA1 SER 461 HB2 -0.85 0.01 -0.17 -0.04 3.95 2.91 2wofA1 SER 461 HB3 -0.32 -0.11 -0.00 -0.04 3.93 3.45 2wofA1 THR 462 H -0.05 0.62 0.12 -0.55 8.28 8.43 2wofA1 THR 462 HA -0.13 0.12 0.94 -0.75 4.39 4.57 2wofA1 THR 462 HB -0.06 0.07 0.09 -0.04 4.32 4.37 2wofA1 THR 462 HG23 -0.11 -0.01 -0.27 -0.04 1.22 0.79 2wofA1 VAL 463 H -0.07 0.24 -0.01 -0.55 8.24 7.84 2wofA1 VAL 463 HA 0.01 0.20 0.89 -0.75 4.13 4.47 2wofA1 VAL 463 HB 0.01 -0.03 0.10 -0.04 2.12 2.15 2wofA1 VAL 463 HG13 -0.18 -0.01 -0.10 -0.04 0.97 0.64 2wofA1 VAL 463 HG23 0.14 0.00 -0.28 -0.04 0.95 0.77 2wofA1 GLY 464 H 0.06 0.19 0.03 -0.55 8.43 8.17 2wofA1 GLY 464 HA2 0.34 0.03 0.34 -0.51 4.01 4.20 2wofA1 GLY 464 HA3 0.15 0.00 0.49 -0.51 4.01 4.13 2wofA1 ASN 465 H -0.49 0.15 0.19 -0.55 8.53 7.84 2wofA1 ASN 465 HA -0.86 0.14 0.45 -0.75 4.76 3.74 2wofA1 ASN 465 HB2 -1.18 0.28 0.15 -0.04 2.88 2.09 2wofA1 ASN 465 HB3 -3.21 -0.08 -0.00 -0.04 2.79 -0.55 2wofA1 ASN 465 HD21 -0.27 -0.13 0.04 -0.04 7.03 6.63 2wofA1 ASN 465 HD22 -0.41 0.62 0.13 -0.04 7.74 8.04 2wofA1 ASP 467 HA -0.32 -0.01 0.33 -0.75 4.63 3.88 2wofA1 ASP 467 HB2 -0.34 -0.11 -0.12 -0.04 2.71 2.10 2wofA1 ASP 467 HB3 -0.26 0.01 -0.15 -0.04 2.70 2.25 2wofA1 TYR 468 H -0.19 0.69 0.37 -0.55 8.29 8.60 2wofA1 TYR 468 HA -0.35 0.35 1.20 -0.75 4.56 5.01 2wofA1 TYR 468 HB2 -0.03 -0.08 0.15 -0.04 3.06 3.07 2wofA1 TYR 468 HB3 -0.34 -0.01 0.05 -0.04 2.98 2.64 2wofA1 TYR 468 HD2 -0.06 0.06 0.00 -0.04 7.15 7.11 2wofA1 TYR 468 HE2 -0.04 -0.05 -0.05 -0.04 6.85 6.67 2wofA1 ILE 469 H -0.48 0.58 0.33 -0.55 8.25 8.13 2wofA1 ILE 469 HA -0.16 0.30 1.09 -0.75 4.18 4.66 2wofA1 ILE 469 HB -0.59 -0.12 0.11 -0.04 1.89 1.25 2wofA1 ILE 469 HG12 -0.15 0.04 -0.17 -0.04 1.49 1.18 2wofA1 ILE 469 HG13 -0.32 -0.04 -0.39 -0.04 1.21 0.42 2wofA1 ILE 469 HG23 0.16 0.00 -0.20 -0.04 0.93 0.85 2wofA1 ILE 469 HD13 -0.29 -0.01 -0.16 -0.04 0.88 0.38 2wofA1 PHE 470 H 0.30 0.84 0.40 -0.55 8.34 9.33 2wofA1 PHE 470 HA 0.12 0.33 1.15 -0.75 4.62 5.46 2wofA1 PHE 470 HB2 0.68 -0.01 0.17 -0.04 3.15 3.95 2wofA1 PHE 470 HB3 0.36 -0.00 0.03 -0.04 3.06 3.40 2wofA1 PHE 470 HD2 0.19 0.08 -0.09 -0.04 7.28 7.43 2wofA1 PHE 470 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.20 2wofA1 PHE 470 HZ 0.07 -0.07 -0.07 -0.04 7.32 7.21 2wofA1 ASP 471 H 0.10 0.64 0.31 -0.55 8.40 8.90 2wofA1 ASP 471 HA 0.19 0.33 1.02 -0.75 4.63 5.41 2wofA1 ASP 471 HB2 0.02 -0.06 0.11 -0.04 2.71 2.74 2wofA1 ASP 471 HB3 -0.08 -0.02 -0.14 -0.04 2.70 2.42 2wofA1 TRP 472 H 0.30 0.78 0.34 -0.55 7.97 8.84 2wofA1 TRP 472 HA -0.28 0.21 0.96 -0.75 4.62 4.76 2wofA1 TRP 472 HB2 -0.12 -0.03 0.19 -0.04 3.23 3.23 2wofA1 TRP 472 HB3 -0.38 -0.00 0.01 -0.04 3.23 2.81 2wofA1 TRP 472 HD1 0.08 0.15 -0.15 -0.04 7.22 7.26 2wofA1 TRP 472 HE1 0.13 -0.00 -0.12 -0.04 10.20 10.17 2wofA1 TRP 472 HE3 -0.33 0.01 -0.09 -0.04 7.59 7.14 2wofA1 TRP 472 HZ2 0.09 -0.09 -0.24 -0.04 7.44 7.16 2wofA1 TRP 472 HZ3 -0.19 -0.02 -0.15 -0.04 7.13 6.72 2wofA1 TRP 472 HH2 -0.02 -0.01 -0.26 -0.04 7.19 6.86 2wofA1 ILE 473 H -0.41 0.70 0.27 -0.55 8.25 8.26 2wofA1 ILE 473 HA -0.26 0.29 0.76 -0.75 4.18 4.23 2wofA1 ILE 473 HB -0.15 -0.15 0.15 -0.04 1.89 1.69 2wofA1 ILE 473 HG12 -0.21 0.01 -0.35 -0.04 1.49 0.90 2wofA1 ILE 473 HG13 -0.22 0.05 -0.51 -0.04 1.21 0.49 2wofA1 ILE 473 HG23 -0.25 -0.01 -0.30 -0.04 0.93 0.34 2wofA1 ILE 473 HD13 -0.17 -0.01 -0.17 -0.04 0.88 0.49 2wofA1 PHE 474 H -0.10 0.76 0.35 -0.55 8.34 8.80 2wofA1 PHE 474 HA -0.28 0.19 0.90 -0.75 4.62 4.67 2wofA1 PHE 474 HB2 -0.45 -0.07 0.18 -0.04 3.15 2.77 2wofA1 PHE 474 HB3 -1.14 0.05 0.00 -0.04 3.06 1.94 2wofA1 PHE 474 HD2 -1.32 0.13 -0.04 -0.04 7.28 6.00 2wofA1 PHE 474 HE2 -0.69 0.00 -0.15 -0.04 7.38 6.51 2wofA1 PHE 474 HZ -1.06 -0.02 -0.14 -0.04 7.32 6.05 2wofA1 HIS 475 H 0.49 0.79 0.32 -0.55 8.41 9.46 2wofA1 HIS 475 HA 0.31 0.17 0.92 -0.75 4.63 5.28 2wofA1 HIS 475 HB2 0.27 -0.00 0.14 -0.04 3.26 3.64 2wofA1 HIS 475 HB3 0.20 -0.13 0.08 -0.04 3.20 3.30 2wofA1 HIS 475 HD2 -0.05 0.18 -0.27 -0.04 6.97 6.78 2wofA1 HIS 475 HE1 -0.05 0.03 -0.10 -0.04 7.75 7.59 2wofA1 GLU 476 H 0.42 0.32 0.28 -0.55 8.60 9.08 2wofA1 GLU 476 HA 0.36 0.09 0.30 -0.75 4.29 4.28 2wofA1 GLU 476 HB2 0.15 -0.05 0.22 -0.04 2.09 2.37 2wofA1 GLU 476 HB3 0.04 0.02 -0.07 -0.04 1.99 1.94 2wofA1 GLU 476 HG2 -0.39 -0.02 0.09 -0.04 2.34 1.97 2wofA1 GLU 476 HG3 0.15 0.10 0.12 -0.04 2.34 2.66 2wofA1 ASN 477 H 0.27 0.04 -0.16 -0.55 8.53 8.12 2wofA1 ASN 477 HA 0.02 0.15 0.63 -0.75 4.76 4.81 2wofA1 ASN 477 HB2 0.01 0.01 0.19 -0.04 2.88 3.05 2wofA1 ASN 477 HB3 0.08 -0.02 0.10 -0.04 2.79 2.91 2wofA1 ASN 477 HD21 0.13 0.05 0.01 -0.04 7.03 7.19 2wofA1 ASN 477 HD22 0.10 0.03 0.05 -0.04 7.74 7.87 2wofA1 GLY 478 H 0.54 0.49 -0.50 -0.55 8.43 8.41 2wofA1 GLY 478 HA2 0.31 0.03 0.27 -0.51 4.01 4.11 2wofA1 GLY 478 HA3 0.09 0.09 0.68 -0.51 4.01 4.36 2wofA1 THR 479 H 0.22 -0.05 -0.27 -0.55 8.28 7.64 2wofA1 THR 479 HA 0.13 0.32 0.80 -0.75 4.39 4.88 2wofA1 THR 479 HB -0.61 -0.14 0.03 -0.04 4.32 3.57 2wofA1 THR 479 HG23 -0.35 0.02 -0.16 -0.04 1.22 0.68 2wofA1 ILE 480 H 0.02 0.64 0.41 -0.55 8.25 8.77 2wofA1 ILE 480 HA -0.25 0.31 0.91 -0.75 4.18 4.40 2wofA1 ILE 480 HB -0.11 -0.05 0.15 -0.04 1.89 1.84 2wofA1 ILE 480 HG12 -0.69 0.00 -0.06 -0.04 1.49 0.70 2wofA1 ILE 480 HG13 0.06 0.10 -0.30 -0.04 1.21 1.04 2wofA1 ILE 480 HG23 -0.45 -0.01 -0.19 -0.04 0.93 0.23 2wofA1 ILE 480 HD13 -0.15 -0.02 -0.11 -0.04 0.88 0.56 2wofA1 GLY 481 H -0.16 0.56 0.32 -0.55 8.43 8.61 2wofA1 GLY 481 HA2 -0.17 0.22 0.97 -0.51 4.01 4.52 2wofA1 GLY 481 HA3 -0.09 -0.00 0.37 -0.51 4.01 3.77 2wofA1 ILE 482 H -0.31 0.39 0.08 -0.55 8.25 7.86 2wofA1 ILE 482 HA -0.68 0.38 0.78 -0.75 4.18 3.91 2wofA1 ILE 482 HB -0.87 -0.04 0.08 -0.04 1.89 1.02 2wofA1 ILE 482 HG12 -0.95 0.06 -0.16 -0.04 1.49 0.40 2wofA1 ILE 482 HG13 -0.51 -0.07 -0.42 -0.04 1.21 0.16 2wofA1 ILE 482 HG23 -1.87 0.01 -0.11 -0.04 0.93 -1.08 2wofA1 ILE 482 HD13 -0.78 -0.01 -0.15 -0.04 0.88 -0.09 2wofA1 ASP 483 H -0.26 0.51 0.27 -0.55 8.40 8.37 2wofA1 ASP 483 HA -0.06 0.29 1.08 -0.75 4.63 5.19 2wofA1 ASP 483 HB2 -0.04 -0.06 0.07 -0.04 2.71 2.64 2wofA1 ASP 483 HB3 0.19 0.04 -0.02 -0.04 2.70 2.87 2wofA1 ALA 484 H -0.02 0.49 0.36 -0.55 8.40 8.68 2wofA1 ALA 484 HA -0.47 0.36 1.18 -0.75 4.34 4.66 2wofA1 ALA 484 HB3 -0.67 -0.02 0.02 -0.04 1.41 0.70 2wofA1 GLY 485 H -0.78 0.70 0.44 -0.55 8.43 8.25 2wofA1 GLY 485 HA2 -1.08 0.39 0.98 -0.51 4.01 3.79 2wofA1 GLY 485 HA3 -1.92 -0.05 0.25 -0.51 4.01 1.78 2wofA1 ALA 486 H -0.59 0.50 0.38 -0.55 8.40 8.14 2wofA1 ALA 486 HA -0.43 0.33 1.09 -0.75 4.34 4.57 2wofA1 ALA 486 HB3 -0.28 -0.02 0.02 -0.04 1.41 1.10 2wofA1 THR 487 H -0.46 0.79 0.30 -0.55 8.28 8.36 2wofA1 THR 487 HA -0.25 0.15 0.43 -0.75 4.39 3.96 2wofA1 THR 487 HB -0.28 -0.09 -0.07 -0.04 4.32 3.84 2wofA1 THR 487 HG23 -0.29 0.00 -0.13 -0.04 1.22 0.76 2wofA1 GLY 488 H -0.26 0.12 0.22 -0.55 8.43 7.97 2wofA1 GLY 488 HA2 -0.37 -0.05 0.43 -0.51 4.01 3.51 2wofA1 GLY 488 HA3 -0.37 0.41 1.38 -0.51 4.01 4.92 2wofA1 ILE 489 H -0.48 0.81 0.27 -0.55 8.25 8.29 2wofA1 ILE 489 HA -0.26 0.16 0.95 -0.75 4.18 4.28 2wofA1 ILE 489 HB -0.88 -0.06 0.12 -0.04 1.89 1.02 2wofA1 ILE 489 HG12 -0.65 0.01 0.02 -0.04 1.49 0.83 2wofA1 ILE 489 HG13 -0.51 -0.10 0.01 -0.04 1.21 0.57 2wofA1 ILE 489 HG23 -0.15 0.08 -0.07 -0.04 0.93 0.75 2wofA1 ILE 489 HD13 -0.83 0.05 -0.08 -0.04 0.88 -0.03 2wofA1 GLU 490 H 0.15 0.18 0.04 -0.55 8.60 8.42 2wofA1 GLU 490 HA 0.03 0.03 0.37 -0.75 4.29 3.97 2wofA1 GLU 490 HB2 0.31 -0.03 -0.12 -0.04 2.09 2.21 2wofA1 GLU 490 HB3 0.12 0.05 -0.13 -0.04 1.99 2.00 2wofA1 GLU 490 HG2 0.20 -0.00 -0.11 -0.04 2.34 2.39 2wofA1 GLU 490 HG3 0.32 0.15 -0.06 -0.04 2.34 2.70 2wofA1 ALA 491 H 0.05 0.13 0.12 -0.55 8.40 8.15 2wofA1 ALA 491 HA 0.21 0.09 0.66 -0.75 4.34 4.55 2wofA1 ALA 491 HB3 0.08 0.00 0.12 -0.04 1.41 1.57 2wofA1 VAL 492 H 0.36 0.25 0.12 -0.55 8.24 8.42 2wofA1 VAL 492 HA 0.13 0.20 1.14 -0.75 4.13 4.85 2wofA1 VAL 492 HB -0.16 -0.04 -0.13 -0.04 2.12 1.75 2wofA1 VAL 492 HG13 -0.50 -0.01 -0.39 -0.04 0.97 0.03 2wofA1 VAL 492 HG23 0.13 0.01 -0.06 -0.04 0.95 0.99 2wofA1 LYS 493 H -0.01 0.72 0.33 -0.55 8.42 8.91 2wofA1 LYS 493 HA 0.45 0.08 0.84 -0.75 4.32 4.94 2wofA1 LYS 493 HB2 -0.40 -0.03 -0.02 -0.04 1.87 1.38 2wofA1 LYS 493 HB3 -0.15 -0.02 0.09 -0.04 1.79 1.67 2wofA1 LYS 493 HG2 0.05 0.22 -0.24 -0.04 1.46 1.45 2wofA1 LYS 493 HG3 0.27 -0.09 -0.00 -0.04 1.46 1.59 2wofA1 LYS 493 HD2 -0.48 -0.02 -0.08 -0.04 1.69 1.07 2wofA1 LYS 493 HD3 -0.12 0.05 -0.09 -0.04 1.68 1.49 2wofA1 LYS 493 HE2 0.03 0.04 -0.04 -0.04 2.99 2.98 2wofA1 LYS 493 HE3 0.00 -0.08 -0.05 -0.04 2.99 2.82 2wofA1 GLY 494 H 0.17 0.05 0.16 -0.55 8.43 8.26 2wofA1 GLY 494 HA2 0.05 0.35 0.76 -0.51 4.01 4.67 2wofA1 GLY 494 HA3 0.08 0.06 0.38 -0.51 4.01 4.02 2wofA1 VAL 495 H 0.02 0.70 0.29 -0.55 8.24 8.71 2wofA1 VAL 495 HA 0.02 0.15 0.81 -0.75 4.13 4.37 2wofA1 VAL 495 HB -0.01 -0.22 0.06 -0.04 2.12 1.92 2wofA1 VAL 495 HG13 -0.02 0.09 -0.36 -0.04 0.97 0.63 2wofA1 VAL 495 HG23 -0.02 0.01 -0.34 -0.04 0.95 0.56 2wofA1 LYS 496 H 0.01 0.08 0.12 -0.55 8.42 8.07 2wofA1 LYS 496 HA 0.02 0.22 0.52 -0.75 4.32 4.32 2wofA1 LYS 496 HB2 0.01 -0.12 0.10 -0.04 1.87 1.81 2wofA1 LYS 496 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 2wofA1 LYS 496 HG2 0.02 0.11 0.02 -0.04 1.46 1.57 2wofA1 LYS 496 HG3 0.01 0.00 0.06 -0.04 1.46 1.50 2wofA1 LYS 496 HD2 0.01 -0.06 0.03 -0.04 1.69 1.62 2wofA1 LYS 496 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 2wofA1 LYS 496 HE2 0.01 -0.00 0.05 -0.04 2.99 3.00 2wofA1 LYS 496 HE3 0.02 0.09 0.07 -0.04 2.99 3.13 2wofA1 ALA 497 H 0.00 0.03 -0.12 -0.55 8.40 7.77 2wofA1 ALA 497 HA 0.01 -0.06 0.40 -0.75 4.34 3.94 2wofA1 ALA 497 HB3 -0.01 0.03 -0.10 -0.04 1.41 1.30 2wofA1 LYS 498 H 0.03 -0.01 0.26 -0.55 8.42 8.15 2wofA1 LYS 498 HA 0.13 0.06 0.88 -0.75 4.32 4.63 2wofA1 LYS 498 HB2 0.00 -0.07 0.16 -0.04 1.87 1.93 2wofA1 LYS 498 HB3 -0.01 0.01 -0.14 -0.04 1.79 1.61 2wofA1 LYS 498 HG2 -0.17 0.00 0.03 -0.04 1.46 1.27 2wofA1 LYS 498 HG3 -0.09 0.00 0.08 -0.04 1.46 1.41 2wofA1 LYS 498 HD2 0.02 0.13 -0.10 -0.04 1.69 1.70 2wofA1 LYS 498 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.62 2wofA1 LYS 498 HE2 0.01 0.06 -0.02 -0.04 2.99 2.99 2wofA1 LYS 498 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2wofA1 THR 499 H 0.04 0.00 0.22 -0.55 8.28 7.99 2wofA1 THR 499 HA 0.04 0.31 0.54 -0.75 4.39 4.52 2wofA1 THR 499 HB 0.02 0.05 0.18 -0.04 4.32 4.53 2wofA1 THR 499 HG23 0.12 0.05 -0.18 -0.04 1.22 1.17 2wofA1 MET 500 H -0.15 0.25 0.10 -0.55 8.47 8.13 2wofA1 MET 500 HA -0.09 0.11 0.55 -0.75 4.52 4.34 2wofA1 MET 500 HB2 -0.28 0.01 0.07 -0.04 2.15 1.91 2wofA1 MET 500 HB3 -0.15 0.05 0.12 -0.04 2.03 2.01 2wofA1 MET 500 HG2 -0.10 -0.01 0.03 -0.04 2.63 2.51 2wofA1 MET 500 HG3 -0.10 0.06 0.03 -0.04 2.56 2.52 2wofA1 MET 500 HE3 -0.07 0.01 -0.03 -0.04 2.10 1.97 2wofA1 HIS 501 H -0.21 -0.02 -0.35 -0.55 8.41 7.29 2wofA1 HIS 501 HA -0.00 0.22 0.74 -0.75 4.63 4.83 2wofA1 HIS 501 HB2 0.01 -0.04 -0.02 -0.04 3.26 3.17 2wofA1 HIS 501 HB3 0.00 0.04 0.10 -0.04 3.20 3.29 2wofA1 HIS 501 HD2 0.01 0.01 -0.00 -0.04 6.97 6.94 2wofA1 HIS 501 HE1 0.00 0.04 -0.04 -0.04 7.75 7.71 2wofA1 ASP 502 H 0.02 0.28 -0.18 -0.55 8.40 7.97 2wofA1 ASP 502 HA 0.04 0.20 0.70 -0.75 4.63 4.81 2wofA1 ASP 502 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 2wofA1 ASP 502 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 2wofA1 GLU 503 H 0.01 0.17 0.17 -0.55 8.60 8.40 2wofA1 GLU 503 HA 0.00 0.14 0.23 -0.75 4.29 3.91 2wofA1 GLU 503 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 2wofA1 GLU 503 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 2wofA1 GLU 503 HG2 0.00 0.05 0.06 -0.04 2.34 2.41 2wofA1 GLU 503 HG3 0.01 0.06 0.08 -0.04 2.34 2.44 2wofA1 THR 504 H -0.00 0.07 -0.15 -0.55 8.28 7.65 2wofA1 THR 504 HA -0.01 0.18 0.57 -0.75 4.39 4.37 2wofA1 THR 504 HB -0.01 0.02 0.12 -0.04 4.32 4.41 2wofA1 THR 504 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.20 2wofA1 ALA 505 H -0.02 0.57 -0.48 -0.55 8.40 7.93 2wofA1 ALA 505 HA -0.04 -0.02 0.10 -0.75 4.34 3.62 2wofA1 ALA 505 HB3 -0.04 0.02 0.07 -0.04 1.41 1.43 2wofA1 LYS 506 H -0.04 0.21 -0.17 -0.55 8.42 7.86 2wofA1 LYS 506 HA -0.07 0.11 0.35 -0.75 4.32 3.95 2wofA1 LYS 506 HB2 -0.04 0.03 0.07 -0.04 1.87 1.89 2wofA1 LYS 506 HB3 -0.04 0.00 0.08 -0.04 1.79 1.79 2wofA1 LYS 506 HG2 -0.06 -0.00 -0.25 -0.04 1.46 1.11 2wofA1 LYS 506 HG3 -0.07 0.02 -0.03 -0.04 1.46 1.34 2wofA1 LYS 506 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.61 2wofA1 LYS 506 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 2wofA1 LYS 506 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2wofA1 LYS 506 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.86 2wofA1 ASP 507 H -0.05 0.14 -0.16 -0.55 8.40 7.79 2wofA1 ASP 507 HA -0.09 0.08 0.47 -0.75 4.63 4.34 2wofA1 ASP 507 HB2 -0.03 0.02 0.14 -0.04 2.71 2.80 2wofA1 ASP 507 HB3 -0.03 0.01 0.00 -0.04 2.70 2.64 2wofA1 ASP 508 H -0.05 0.66 -0.13 -0.55 8.40 8.34 2wofA1 ASP 508 HA -0.04 0.01 0.31 -0.75 4.63 4.15 2wofA1 ASP 508 HB2 -0.04 0.08 -0.03 -0.04 2.71 2.67 2wofA1 ASP 508 HB3 -0.05 0.00 -0.09 -0.04 2.70 2.52 2wofA1 THR 509 H -0.10 0.30 -0.50 -0.55 8.28 7.43 2wofA1 THR 509 HA -0.11 0.24 0.83 -0.75 4.39 4.59 2wofA1 THR 509 HB -0.10 0.01 0.18 -0.04 4.32 4.38 2wofA1 THR 509 HG23 -0.08 -0.03 -0.14 -0.04 1.22 0.94 2wofA1 ARG 510 H -0.22 0.39 -0.20 -0.55 8.46 7.87 2wofA1 ARG 510 HA -0.29 0.03 0.41 -0.75 4.34 3.74 2wofA1 ARG 510 HB2 -0.39 0.04 0.21 -0.04 1.90 1.71 2wofA1 ARG 510 HB3 -1.10 -0.02 0.06 -0.04 1.80 0.70 2wofA1 ARG 510 HG2 -1.05 0.01 -0.08 -0.04 1.67 0.51 2wofA1 ARG 510 HG3 -0.38 -0.02 0.10 -0.04 1.67 1.33 2wofA1 ARG 510 HD2 -0.39 -0.02 0.01 -0.04 3.22 2.78 2wofA1 ARG 510 HD3 -0.21 -0.03 0.02 -0.04 3.22 2.96 2wofA1 TYR 511 H -0.19 0.11 -0.34 -0.55 8.29 7.32 2wofA1 TYR 511 HA -0.11 0.24 0.87 -0.75 4.56 4.82 2wofA1 TYR 511 HB2 -0.21 -0.03 -0.01 -0.04 3.06 2.77 2wofA1 TYR 511 HB3 -0.14 0.01 0.06 -0.04 2.98 2.87 2wofA1 TYR 511 HD2 -0.10 0.07 -0.01 -0.04 7.15 7.06 2wofA1 TYR 511 HE2 -0.05 -0.01 0.01 -0.04 6.85 6.77 2wofA1 GLY 512 H -0.10 0.38 -0.27 -0.55 8.43 7.89 2wofA1 GLY 512 HA2 -0.09 0.01 0.27 -0.51 4.01 3.70 2wofA1 GLY 512 HA3 -0.11 0.09 0.36 -0.51 4.01 3.84 2wofA1 THR 513 H -0.10 0.19 0.16 -0.55 8.28 7.98 2wofA1 THR 513 HA -0.08 0.09 0.49 -0.75 4.39 4.14 2wofA1 THR 513 HB -0.07 -0.12 -0.12 -0.04 4.32 3.97 2wofA1 THR 513 HG23 -0.05 0.03 -0.20 -0.04 1.22 0.96 2wofA1 LEU 514 H -0.08 0.12 0.10 -0.55 8.37 7.96 2wofA1 LEU 514 HA -0.12 0.17 0.65 -0.75 4.35 4.30 2wofA1 LEU 514 HB2 -0.07 -0.00 -0.05 -0.04 1.64 1.48 2wofA1 LEU 514 HB3 -0.07 -0.08 0.06 -0.04 1.64 1.51 2wofA1 LEU 514 HG -0.08 0.12 -0.35 -0.04 1.64 1.30 2wofA1 LEU 514 HD13 -0.05 0.00 -0.23 -0.04 0.93 0.61 2wofA1 LEU 514 HD23 -0.02 -0.02 -0.49 -0.04 0.89 0.32 2wofA1 ILE 515 H -0.21 0.56 0.30 -0.55 8.25 8.35 2wofA1 ILE 515 HA -0.08 0.10 0.69 -0.75 4.18 4.14 2wofA1 ILE 515 HB -0.02 0.02 -0.10 -0.04 1.89 1.74 2wofA1 ILE 515 HG12 -0.41 0.06 -0.12 -0.04 1.49 0.98 2wofA1 ILE 515 HG13 -0.82 0.05 -0.27 -0.04 1.21 0.12 2wofA1 ILE 515 HG23 -0.06 -0.02 -0.47 -0.04 0.93 0.34 2wofA1 ILE 515 HD13 -0.28 -0.00 -0.22 -0.04 0.88 0.34 2wofA1 ASP 516 H -0.24 0.41 0.16 -0.55 8.40 8.18 2wofA1 ASP 516 HA -0.17 0.09 0.52 -0.75 4.63 4.32 2wofA1 ASP 516 HB2 -0.37 0.00 -0.29 -0.04 2.71 2.02 2wofA1 ASP 516 HB3 -0.18 0.09 -0.13 -0.04 2.70 2.45 2wofA1 HIS 517 H -0.43 0.10 0.14 -0.55 8.41 7.68 2wofA1 HIS 517 HA -0.00 0.11 0.69 -0.75 4.63 4.67 2wofA1 HIS 517 HB2 0.05 0.00 0.15 -0.04 3.26 3.43 2wofA1 HIS 517 HB3 0.03 -0.03 0.12 -0.04 3.20 3.28 2wofA1 HIS 517 HD2 0.06 0.01 0.07 -0.04 6.97 7.07 2wofA1 HIS 517 HE1 0.03 -0.05 0.01 -0.04 7.75 7.69 2wofA1 ASN 518 H 0.06 0.35 0.39 -0.55 8.53 8.79 2wofA1 ASN 518 HA 0.02 0.11 0.26 -0.75 4.76 4.40 2wofA1 ASN 518 HB2 0.07 0.15 0.03 -0.04 2.88 3.09 2wofA1 ASN 518 HB3 0.05 0.05 0.29 -0.04 2.79 3.13 2wofA1 ASN 518 HD21 0.04 -0.06 -0.10 -0.04 7.03 6.86 2wofA1 ASN 518 HD22 0.03 0.43 0.10 -0.04 7.74 8.26 2wofA1 ILE 519 H -0.08 0.42 -0.34 -0.55 8.25 7.69 2wofA1 ILE 519 HA -0.11 0.31 0.94 -0.75 4.18 4.57 2wofA1 ILE 519 HB -0.35 -0.13 -0.13 -0.04 1.89 1.23 2wofA1 ILE 519 HG12 -0.07 0.04 -0.14 -0.04 1.49 1.28 2wofA1 ILE 519 HG13 -0.03 0.04 -0.60 -0.04 1.21 0.58 2wofA1 ILE 519 HG23 -0.82 -0.03 -0.31 -0.04 0.93 -0.27 2wofA1 ILE 519 HD13 0.02 0.02 -0.08 -0.04 0.88 0.80 2wofA1 VAL 520 H -0.12 0.65 0.22 -0.55 8.24 8.44 2wofA1 VAL 520 HA -0.17 0.18 1.02 -0.75 4.13 4.41 2wofA1 VAL 520 HB -0.13 0.01 0.04 -0.04 2.12 1.99 2wofA1 VAL 520 HG13 -0.17 -0.02 -0.58 -0.04 0.97 0.16 2wofA1 VAL 520 HG23 -0.10 0.07 -0.33 -0.04 0.95 0.55 2wofA1 GLY 521 H -0.16 0.54 0.14 -0.55 8.43 8.40 2wofA1 GLY 521 HA2 -0.10 0.16 0.70 -0.51 4.01 4.27 2wofA1 GLY 521 HA3 -0.11 -0.04 0.30 -0.51 4.01 3.66 2wofA1 THR 522 H -0.13 0.26 0.17 -0.55 8.28 8.03 2wofA1 THR 522 HA -0.19 0.05 0.33 -0.75 4.39 3.83 2wofA1 THR 522 HB -0.20 0.04 0.05 -0.04 4.32 4.17 2wofA1 THR 522 HG23 -0.33 0.04 -0.00 -0.04 1.22 0.89 2wofA1 THR 523 H -0.05 0.51 0.42 -0.55 8.28 8.62 2wofA1 THR 523 HA -0.13 0.27 0.60 -0.75 4.39 4.37 2wofA1 THR 523 HB -0.04 -0.02 0.17 -0.04 4.32 4.38 2wofA1 THR 523 HG23 -0.12 0.01 -0.09 -0.04 1.22 0.98 2wofA1 HIS 524 H -0.54 0.39 0.37 -0.55 8.41 8.09 2wofA1 HIS 524 HA -0.22 0.09 0.54 -0.75 4.63 4.29 2wofA1 HIS 524 HB2 -0.75 0.09 0.09 -0.04 3.26 2.65 2wofA1 HIS 524 HB3 -1.14 -0.03 -0.04 -0.04 3.20 1.95 2wofA1 HIS 524 HD2 -0.75 0.07 -0.30 -0.04 6.97 5.95 2wofA1 HIS 524 HE1 -0.32 -0.04 -0.09 -0.04 7.75 7.26 2wofA1 GLN 525 H -0.13 0.53 0.32 -0.55 8.47 8.65 2wofA1 GLN 525 HA -0.14 0.14 1.05 -0.75 4.36 4.66 2wofA1 GLN 525 HB2 0.00 -0.03 0.11 -0.04 2.15 2.18 2wofA1 GLN 525 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 2wofA1 GLN 525 HG2 -0.05 0.05 0.10 -0.04 2.40 2.46 2wofA1 GLN 525 HG3 -0.05 -0.05 -0.22 -0.04 2.39 2.03 2wofA1 GLN 525 HE21 0.03 0.43 0.13 -0.04 6.97 7.52 2wofA1 GLN 525 HE22 -0.00 -0.02 -0.07 -0.04 7.69 7.56 2wofA1 HIS 526 H 0.06 0.32 0.28 -0.55 8.41 8.53 2wofA1 HIS 526 HA -0.13 0.22 0.89 -0.75 4.63 4.86 2wofA1 HIS 526 HB2 0.00 -0.07 0.17 -0.04 3.26 3.33 2wofA1 HIS 526 HB3 -0.36 0.01 0.02 -0.04 3.20 2.82 2wofA1 HIS 526 HD2 0.11 -0.05 -0.19 -0.04 6.97 6.79 2wofA1 HIS 526 HE1 0.21 0.03 -0.11 -0.04 7.75 7.84 2wofA1 ILE 527 H -0.20 0.55 0.24 -0.55 8.25 8.29 2wofA1 ILE 527 HA -0.05 0.31 1.23 -0.75 4.18 4.91 2wofA1 ILE 527 HB -0.05 -0.08 0.17 -0.04 1.89 1.89 2wofA1 ILE 527 HG12 -0.01 0.06 -0.15 -0.04 1.49 1.35 2wofA1 ILE 527 HG13 -0.04 -0.13 -0.52 -0.04 1.21 0.48 2wofA1 ILE 527 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 2wofA1 ILE 527 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.67 2wofA1 TYR 528 H 0.12 0.82 0.41 -0.55 8.29 9.08 2wofA1 TYR 528 HA 0.01 0.04 1.02 -0.75 4.56 4.88 2wofA1 TYR 528 HB2 0.04 0.03 0.07 -0.04 3.06 3.16 2wofA1 TYR 528 HB3 -0.15 -0.03 0.04 -0.04 2.98 2.81 2wofA1 TYR 528 HD2 0.12 0.05 -0.03 -0.04 7.15 7.25 2wofA1 TYR 528 HE2 -0.20 0.01 -0.11 -0.04 6.85 6.51 2wofA1 ASN 529 H -0.09 0.43 0.41 -0.55 8.53 8.73 2wofA1 ASN 529 HA 0.11 0.46 1.18 -0.75 4.76 5.75 2wofA1 ASN 529 HB2 0.22 0.06 -0.17 -0.04 2.88 2.96 2wofA1 ASN 529 HB3 -0.19 -0.04 0.09 -0.04 2.79 2.61 2wofA1 ASN 529 HD21 0.22 -0.05 -0.29 -0.04 7.03 6.86 2wofA1 ASN 529 HD22 0.29 0.14 -0.28 -0.04 7.74 7.84 2wofA1 PHE 530 H 0.25 0.72 0.37 -0.55 8.34 9.12 2wofA1 PHE 530 HA 0.11 0.02 1.14 -0.75 4.62 5.12 2wofA1 PHE 530 HB2 0.05 0.00 0.15 -0.04 3.15 3.32 2wofA1 PHE 530 HB3 0.06 0.06 -0.05 -0.04 3.06 3.08 2wofA1 PHE 530 HD2 0.10 0.09 -0.13 -0.04 7.28 7.31 2wofA1 PHE 530 HE2 0.04 0.02 -0.13 -0.04 7.38 7.27 2wofA1 PHE 530 HZ 0.24 0.02 -0.18 -0.04 7.32 7.36 2wofA1 ARG 531 H 0.10 0.52 0.23 -0.55 8.46 8.77 2wofA1 ARG 531 HA -0.59 0.13 0.78 -0.75 4.34 3.92 2wofA1 ARG 531 HB2 -0.55 -0.04 0.01 -0.04 1.90 1.28 2wofA1 ARG 531 HB3 -0.24 0.05 0.12 -0.04 1.80 1.69 2wofA1 ARG 531 HG2 -0.51 -0.05 -0.30 -0.04 1.67 0.77 2wofA1 ARG 531 HG3 -1.62 -0.01 -0.13 -0.04 1.67 -0.13 2wofA1 ARG 531 HD2 -0.65 0.00 -0.03 -0.04 3.22 2.50 2wofA1 ARG 531 HD3 -0.35 0.00 -0.00 -0.04 3.22 2.83 2wofA1 LEU 532 H -0.32 0.85 0.31 -0.55 8.37 8.67 2wofA1 LEU 532 HA -0.05 0.18 1.03 -0.75 4.35 4.75 2wofA1 LEU 532 HB2 -0.01 -0.01 0.19 -0.04 1.64 1.77 2wofA1 LEU 532 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 2wofA1 LEU 532 HG 0.07 -0.01 -0.45 -0.04 1.64 1.20 2wofA1 LEU 532 HD13 0.01 0.00 -0.12 -0.04 0.93 0.77 2wofA1 LEU 532 HD23 0.16 0.02 -0.16 -0.04 0.89 0.87 2wofA1 ASP 533 H -0.07 0.70 0.24 -0.55 8.40 8.71 2wofA1 ASP 533 HA 0.01 0.12 0.82 -0.75 4.63 4.83 2wofA1 ASP 533 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 2wofA1 ASP 533 HB3 0.08 -0.09 0.35 -0.04 2.70 3.00 2wofA1 LEU 534 H 0.03 0.33 0.24 -0.55 8.37 8.43 2wofA1 LEU 534 HA 0.08 0.05 0.85 -0.75 4.35 4.57 2wofA1 LEU 534 HB2 0.05 -0.02 0.15 -0.04 1.64 1.77 2wofA1 LEU 534 HB3 0.01 0.07 0.00 -0.04 1.64 1.68 2wofA1 LEU 534 HG 0.01 0.06 -0.08 -0.04 1.64 1.58 2wofA1 LEU 534 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 2wofA1 LEU 534 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 2wofA1 ASP 535 H 0.16 0.43 -0.10 -0.55 8.40 8.34 2wofA1 ASP 535 HA 0.08 0.20 0.71 -0.75 4.63 4.86 2wofA1 ASP 535 HB2 0.29 -0.08 -0.12 -0.04 2.71 2.76 2wofA1 ASP 535 HB3 -0.01 -0.11 -0.38 -0.04 2.70 2.16 2wofA1 VAL 536 H 0.08 0.19 -0.15 -0.55 8.24 7.81 2wofA1 VAL 536 HA 0.17 0.11 0.40 -0.75 4.13 4.05 2wofA1 VAL 536 HB 0.13 0.02 -0.05 -0.04 2.12 2.17 2wofA1 VAL 536 HG13 0.36 0.01 -0.21 -0.04 0.97 1.08 2wofA1 VAL 536 HG23 0.11 0.01 -0.05 -0.04 0.95 0.98 2wofA1 ASP 537 H 0.21 0.77 0.35 -0.55 8.40 9.18 2wofA1 ASP 537 HA 0.01 -0.10 0.38 -0.75 4.63 4.17 2wofA1 ASP 537 HB2 -0.13 -0.03 -0.14 -0.04 2.71 2.36 2wofA1 ASP 537 HB3 -0.08 0.11 0.16 -0.04 2.70 2.85 2wofA1 GLY 538 H -0.04 0.23 -1.02 -0.55 8.43 7.06 2wofA1 GLY 538 HA2 -0.19 -0.04 0.14 -0.51 4.01 3.40 2wofA1 GLY 538 HA3 -0.09 0.15 0.49 -0.51 4.01 4.05 2wofA1 GLU 539 H -0.08 0.11 0.04 -0.55 8.60 8.12 2wofA1 GLU 539 HA 0.01 0.18 0.57 -0.75 4.29 4.30 2wofA1 GLU 539 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 2wofA1 GLU 539 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.91 2wofA1 GLU 539 HG2 -0.00 0.06 -0.50 -0.04 2.34 1.85 2wofA1 GLU 539 HG3 -0.02 -0.03 -0.04 -0.04 2.34 2.20 2wofA1 ASN 540 H -0.02 0.02 -0.18 -0.55 8.53 7.81 2wofA1 ASN 540 HA 0.02 0.02 0.29 -0.75 4.76 4.35 2wofA1 ASN 540 HB2 -0.01 -0.02 0.05 -0.04 2.88 2.86 2wofA1 ASN 540 HB3 0.01 0.09 -0.17 -0.04 2.79 2.68 2wofA1 ASN 540 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.95 2wofA1 ASN 540 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 2wofA1 ASN 541 H 0.04 0.62 0.33 -0.55 8.53 8.97 2wofA1 ASN 541 HA 0.04 0.25 1.10 -0.75 4.76 5.40 2wofA1 ASN 541 HB2 0.06 -0.01 0.12 -0.04 2.88 3.01 2wofA1 ASN 541 HB3 0.06 0.02 0.07 -0.04 2.79 2.89 2wofA1 ASN 541 HD21 0.05 0.21 -0.29 -0.04 7.03 6.95 2wofA1 ASN 541 HD22 0.04 0.17 -0.42 -0.04 7.74 7.49 2wofA1 SER 542 H 0.04 0.64 0.41 -0.55 8.46 8.99 2wofA1 SER 542 HA 0.04 0.33 0.75 -0.75 4.49 4.86 2wofA1 SER 542 HB2 0.02 0.01 0.03 -0.04 3.95 3.96 2wofA1 SER 542 HB3 0.03 0.03 0.19 -0.04 3.93 4.13 2wofA1 LEU 543 H 0.03 0.27 0.24 -0.55 8.37 8.37 2wofA1 LEU 543 HA 0.01 0.30 0.99 -0.75 4.35 4.89 2wofA1 LEU 543 HB2 0.05 -0.02 0.08 -0.04 1.64 1.71 2wofA1 LEU 543 HB3 0.03 0.08 0.26 -0.04 1.64 1.97 2wofA1 LEU 543 HG -0.01 -0.03 -0.19 -0.04 1.64 1.37 2wofA1 LEU 543 HD13 0.03 0.06 -0.04 -0.04 0.93 0.94 2wofA1 LEU 543 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 2wofA1 VAL 544 H -0.05 0.84 0.45 -0.55 8.24 8.92 2wofA1 VAL 544 HA -0.11 0.13 1.13 -0.75 4.13 4.52 2wofA1 VAL 544 HB -0.11 -0.03 0.06 -0.04 2.12 2.00 2wofA1 VAL 544 HG13 -0.12 0.01 -0.22 -0.04 0.97 0.60 2wofA1 VAL 544 HG23 -0.03 -0.00 -0.27 -0.04 0.95 0.62 2wofA1 ALA 545 H -0.39 0.64 0.39 -0.55 8.40 8.49 2wofA1 ALA 545 HA -0.24 0.25 1.04 -0.75 4.34 4.64 2wofA1 ALA 545 HB3 -0.79 -0.01 0.11 -0.04 1.41 0.68 2wofA1 MET 546 H -0.19 0.80 0.33 -0.55 8.47 8.87 2wofA1 MET 546 HA -0.10 0.20 0.58 -0.75 4.52 4.45 2wofA1 MET 546 HB2 -0.24 -0.01 0.11 -0.04 2.15 1.97 2wofA1 MET 546 HB3 -0.09 -0.04 -0.06 -0.04 2.03 1.79 2wofA1 MET 546 HG2 -0.09 -0.03 -0.06 -0.04 2.63 2.41 2wofA1 MET 546 HG3 -0.21 0.04 -0.47 -0.04 2.56 1.88 2wofA1 MET 546 HE3 0.09 -0.01 -0.11 -0.04 2.10 2.03 2wofA1 ASP 547 H 0.02 0.58 0.19 -0.55 8.40 8.64 2wofA1 ASP 547 HA -0.01 0.20 0.97 -0.75 4.63 5.03 2wofA1 ASP 547 HB2 0.11 -0.10 0.23 -0.04 2.71 2.90 2wofA1 ASP 547 HB3 0.05 0.08 0.05 -0.04 2.70 2.83 2wofA1 PRO 548 HA 0.03 0.14 0.73 -0.51 4.44 4.83 2wofA1 PRO 548 HB2 0.02 -0.00 0.10 -0.04 2.28 2.35 2wofA1 PRO 548 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 2wofA1 PRO 548 HG2 0.02 0.22 0.17 -0.04 2.03 2.39 2wofA1 PRO 548 HG3 0.03 -0.03 0.04 -0.04 2.03 2.03 2wofA1 PRO 548 HD2 -0.01 0.18 0.43 -0.04 3.68 4.24 2wofA1 PRO 548 HD3 -0.02 0.31 0.24 -0.04 3.65 4.14 2wofA1 VAL 549 H 0.02 0.85 0.47 -0.55 8.24 9.04 2wofA1 VAL 549 HA 0.01 0.17 0.88 -0.75 4.13 4.44 2wofA1 VAL 549 HB 0.01 0.04 0.01 -0.04 2.12 2.14 2wofA1 VAL 549 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 2wofA1 VAL 549 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 2wofA1 VAL 550 H 0.01 0.16 0.18 -0.55 8.24 8.04 2wofA1 VAL 550 HA 0.01 0.31 1.05 -0.75 4.13 4.75 2wofA1 VAL 550 HB 0.01 -0.02 0.15 -0.04 2.12 2.21 2wofA1 VAL 550 HG13 0.01 0.00 -0.15 -0.04 0.97 0.79 2wofA1 VAL 550 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 2wofA1 LYS 551 H 0.01 0.54 0.31 -0.55 8.42 8.72 2wofA1 LYS 551 HA 0.01 0.21 0.91 -0.75 4.32 4.69 2wofA1 LYS 551 HB2 0.01 -0.05 -0.07 -0.04 1.87 1.72 2wofA1 LYS 551 HB3 0.01 0.11 -0.07 -0.04 1.79 1.80 2wofA1 LYS 551 HG2 0.01 0.03 -0.05 -0.04 1.46 1.41 2wofA1 LYS 551 HG3 0.01 -0.03 -0.46 -0.04 1.46 0.94 2wofA1 LYS 551 HD2 0.02 -0.06 -0.17 -0.04 1.69 1.43 2wofA1 LYS 551 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 2wofA1 LYS 551 HE2 0.01 -0.01 -0.15 -0.04 2.99 2.81 2wofA1 LYS 551 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 2wofA1 PRO 552 HA 0.00 0.20 0.54 -0.51 4.44 4.67 2wofA1 PRO 552 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.22 2wofA1 PRO 552 HB3 0.00 0.09 0.11 -0.04 2.02 2.18 2wofA1 PRO 552 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 2wofA1 PRO 552 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 2wofA1 PRO 552 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 2wofA1 PRO 552 HD3 0.00 0.15 0.25 -0.04 3.65 4.02 2wofA1 ASN 553 H 0.00 0.51 -0.06 -0.55 8.53 8.44 2wofA1 ASN 553 HA 0.01 0.01 0.39 -0.75 4.76 4.41 2wofA1 ASN 553 HB2 0.00 -0.08 -0.36 -0.04 2.88 2.40 2wofA1 ASN 553 HB3 0.00 0.16 -0.01 -0.04 2.79 2.91 2wofA1 ASN 553 HD21 0.00 0.46 -0.03 -0.04 7.03 7.43 2wofA1 ASN 553 HD22 0.00 0.70 -0.01 -0.04 7.74 8.39 2wofA1 THR 554 H 0.01 0.15 0.16 -0.55 8.28 8.05 2wofA1 THR 554 HA 0.00 0.24 0.92 -0.75 4.39 4.80 2wofA1 THR 554 HB 0.00 -0.02 0.15 -0.04 4.32 4.42 2wofA1 THR 554 HG23 0.00 0.05 -0.09 -0.04 1.22 1.14 2wofA1 ALA 555 H 0.00 0.08 -0.04 -0.55 8.40 7.90 2wofA1 ALA 555 HA 0.00 0.19 0.71 -0.75 4.34 4.49 2wofA1 ALA 555 HB3 0.00 0.01 0.06 -0.04 1.41 1.43 2wofA1 GLY 556 H 0.00 0.07 -0.21 -0.55 8.43 7.74 2wofA1 GLY 556 HA2 0.00 0.02 0.26 -0.51 4.01 3.79 2wofA1 GLY 556 HA3 0.00 0.15 0.77 -0.51 4.01 4.42 2wofA1 GLY 557 H 0.00 0.04 0.11 -0.55 8.43 8.04 2wofA1 GLY 557 HA2 0.00 0.01 0.34 -0.51 4.01 3.84 2wofA1 GLY 557 HA3 0.00 0.10 0.43 -0.51 4.01 4.03 2wofA1 PRO 558 HA 0.00 0.12 0.22 -0.51 4.44 4.28 2wofA1 PRO 558 HB2 0.00 0.02 0.00 -0.04 2.28 2.27 2wofA1 PRO 558 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2wofA1 PRO 558 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 2wofA1 PRO 558 HG3 0.00 0.03 0.05 -0.04 2.03 2.06 2wofA1 PRO 558 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 2wofA1 PRO 558 HD3 0.00 0.06 0.22 -0.04 3.65 3.90 2wofA1 ARG 559 H 0.00 0.09 -0.20 -0.55 8.46 7.80 2wofA1 ARG 559 HA 0.00 0.00 0.57 -0.75 4.34 4.16 2wofA1 ARG 559 HB2 0.00 0.04 0.07 -0.04 1.90 1.97 2wofA1 ARG 559 HB3 0.00 0.09 0.01 -0.04 1.80 1.86 2wofA1 ARG 559 HG2 0.00 -0.06 0.05 -0.04 1.67 1.62 2wofA1 ARG 559 HG3 0.00 0.02 0.05 -0.04 1.67 1.71 2wofA1 ARG 559 HD2 0.00 -0.05 0.10 -0.04 3.22 3.23 2wofA1 ARG 559 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 2wofA1 THR 560 H 0.00 0.11 0.24 -0.55 8.28 8.09 2wofA1 THR 560 HA 0.00 0.20 0.74 -0.75 4.39 4.58 2wofA1 THR 560 HB 0.00 -0.01 0.15 -0.04 4.32 4.42 2wofA1 THR 560 HG23 0.00 0.02 0.07 -0.04 1.22 1.27 2wofA1 SER 561 H 0.00 0.17 -0.01 -0.55 8.46 8.07 2wofA1 SER 561 HA 0.01 0.20 0.84 -0.75 4.49 4.77 2wofA1 SER 561 HB2 0.01 0.04 -0.06 -0.04 3.95 3.90 2wofA1 SER 561 HB3 0.00 -0.02 -0.35 -0.04 3.93 3.52 2wofA1 THR 562 H 0.01 0.57 0.32 -0.55 8.28 8.63 2wofA1 THR 562 HA 0.01 0.15 0.89 -0.75 4.39 4.69 2wofA1 THR 562 HB 0.01 0.01 0.01 -0.04 4.32 4.31 2wofA1 THR 562 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.92 2wofA1 MET 563 H 0.01 0.17 0.15 -0.55 8.47 8.26 2wofA1 MET 563 HA 0.02 0.24 0.96 -0.75 4.52 4.99 2wofA1 MET 563 HB2 0.02 -0.03 0.20 -0.04 2.15 2.29 2wofA1 MET 563 HB3 0.02 0.07 0.03 -0.04 2.03 2.11 2wofA1 MET 563 HG2 0.01 0.05 -0.06 -0.04 2.63 2.59 2wofA1 MET 563 HG3 0.01 -0.09 -0.07 -0.04 2.56 2.37 2wofA1 MET 563 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.03 2wofA1 GLN 564 H 0.02 0.74 0.37 -0.55 8.47 9.06 2wofA1 GLN 564 HA 0.03 0.19 0.93 -0.75 4.36 4.76 2wofA1 GLN 564 HB2 0.02 0.01 -0.11 -0.04 2.15 2.03 2wofA1 GLN 564 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2wofA1 GLN 564 HG2 0.02 0.08 -0.24 -0.04 2.40 2.21 2wofA1 GLN 564 HG3 0.02 -0.07 -0.42 -0.04 2.39 1.88 2wofA1 GLN 564 HE21 0.01 0.03 -0.10 -0.04 6.97 6.87 2wofA1 GLN 564 HE22 0.01 -0.01 -0.19 -0.04 7.69 7.46 2wofA1 VAL 565 H 0.04 0.19 0.16 -0.55 8.24 8.08 2wofA1 VAL 565 HA 0.03 0.31 1.19 -0.75 4.13 4.91 2wofA1 VAL 565 HB 0.04 -0.01 0.01 -0.04 2.12 2.13 2wofA1 VAL 565 HG13 0.02 -0.02 -0.41 -0.04 0.97 0.51 2wofA1 VAL 565 HG23 0.06 0.01 -0.22 -0.04 0.95 0.76 2wofA1 ASN 566 H 0.05 0.76 0.22 -0.55 8.53 9.01 2wofA1 ASN 566 HA 0.07 0.21 1.14 -0.75 4.76 5.42 2wofA1 ASN 566 HB2 0.09 0.00 0.17 -0.04 2.88 3.09 2wofA1 ASN 566 HB3 0.15 0.00 -0.03 -0.04 2.79 2.87 2wofA1 ASN 566 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2wofA1 ASN 566 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 2wofA1 GLN 567 H 0.09 0.24 0.10 -0.55 8.47 8.35 2wofA1 GLN 567 HA -0.03 0.43 1.15 -0.75 4.36 5.16 2wofA1 GLN 567 HB2 0.00 -0.04 -0.08 -0.04 2.15 1.99 2wofA1 GLN 567 HB3 0.04 -0.03 0.09 -0.04 2.02 2.07 2wofA1 GLN 567 HG2 -0.00 -0.04 -0.39 -0.04 2.40 1.93 2wofA1 GLN 567 HG3 -0.07 0.21 0.02 -0.04 2.39 2.51 2wofA1 GLN 567 HE21 0.01 0.02 -0.08 -0.04 6.97 6.89 2wofA1 GLN 567 HE22 -0.01 -0.04 -0.13 -0.04 7.69 7.48 2wofA1 TYR 568 H -0.27 0.56 0.32 -0.55 8.29 8.35 2wofA1 TYR 568 HA -0.00 0.07 0.76 -0.75 4.56 4.63 2wofA1 TYR 568 HB2 -0.00 0.06 0.05 -0.04 3.06 3.13 2wofA1 TYR 568 HB3 -0.00 0.04 -0.15 -0.04 2.98 2.82 2wofA1 TYR 568 HD2 -0.00 0.06 -0.37 -0.04 7.15 6.79 2wofA1 TYR 568 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.73 2wofA1 ASN 569 H 0.10 0.09 0.19 -0.55 8.53 8.37 2wofA1 ASN 569 HA -0.03 0.18 0.73 -0.75 4.76 4.88 2wofA1 ASN 569 HB2 0.05 -0.06 0.09 -0.04 2.88 2.93 2wofA1 ASN 569 HB3 0.03 0.04 -0.02 -0.04 2.79 2.80 2wofA1 ASN 569 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 2wofA1 ASN 569 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.68 2wofA1 ILE 570 H 0.01 0.84 0.36 -0.55 8.25 8.91 2wofA1 ILE 570 HA 0.09 0.08 0.84 -0.75 4.18 4.44 2wofA1 ILE 570 HB 0.01 0.04 0.11 -0.04 1.89 2.02 2wofA1 ILE 570 HG12 0.11 0.01 -0.08 -0.04 1.49 1.49 2wofA1 ILE 570 HG13 -0.05 -0.01 -0.33 -0.04 1.21 0.78 2wofA1 ILE 570 HG23 0.05 -0.00 -0.23 -0.04 0.93 0.70 2wofA1 ILE 570 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.67 2wofA1 GLY 571 H 0.06 0.15 0.09 -0.55 8.43 8.17 2wofA1 GLY 571 HA2 0.05 0.11 0.05 -0.51 4.01 3.70 2wofA1 GLY 571 HA3 0.05 0.03 0.23 -0.51 4.01 3.81 2wofA1 ASN 572 H 0.05 0.17 -0.02 -0.55 8.53 8.19 2wofA1 ASN 572 HA 0.06 0.26 0.92 -0.75 4.76 5.25 2wofA1 ASN 572 HB2 0.05 0.21 -0.06 -0.04 2.88 3.03 2wofA1 ASN 572 HB3 0.04 0.03 -0.37 -0.04 2.79 2.45 2wofA1 ASN 572 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 2wofA1 ASN 572 HD22 0.03 0.08 -0.07 -0.04 7.74 7.74 2wofA1 GLU 573 H 0.07 0.48 0.10 -0.55 8.60 8.71 2wofA1 GLU 573 HA 0.11 0.20 0.22 -0.75 4.29 4.07 2wofA1 GLU 573 HB2 0.09 -0.13 0.22 -0.04 2.09 2.24 2wofA1 GLU 573 HB3 0.14 0.04 0.14 -0.04 1.99 2.27 2wofA1 GLU 573 HG2 0.15 0.16 0.14 -0.04 2.34 2.74 2wofA1 GLU 573 HG3 0.10 0.16 -0.02 -0.04 2.34 2.54 2wofA1 GLN 574 H 0.05 0.04 -0.16 -0.55 8.47 7.85 2wofA1 GLN 574 HA 0.02 0.16 0.40 -0.75 4.36 4.19 2wofA1 GLN 574 HB2 0.02 -0.09 0.03 -0.04 2.15 2.08 2wofA1 GLN 574 HB3 0.01 0.06 -0.00 -0.04 2.02 2.04 2wofA1 GLN 574 HG2 0.05 -0.13 0.11 -0.04 2.40 2.39 2wofA1 GLN 574 HG3 0.03 0.02 0.03 -0.04 2.39 2.43 2wofA1 GLN 574 HE21 0.04 -0.01 0.02 -0.04 6.97 6.98 2wofA1 GLN 574 HE22 0.04 -0.02 0.00 -0.04 7.69 7.66 2wofA1 ASP 575 H 0.02 -0.01 -0.13 -0.55 8.40 7.74 2wofA1 ASP 575 HA -0.01 0.14 0.63 -0.75 4.63 4.63 2wofA1 ASP 575 HB2 0.04 -0.03 0.05 -0.04 2.71 2.72 2wofA1 ASP 575 HB3 0.04 0.03 -0.03 -0.04 2.70 2.70 2wofA1 ALA 576 H 0.03 0.30 -0.33 -0.55 8.40 7.85 2wofA1 ALA 576 HA 0.01 0.04 0.44 -0.75 4.34 4.08 2wofA1 ALA 576 HB3 0.08 0.01 0.02 -0.04 1.41 1.47 2wofA1 ALA 577 H -0.12 0.21 -0.70 -0.55 8.40 7.25 2wofA1 ALA 577 HA -0.62 0.19 0.78 -0.75 4.34 3.94 2wofA1 ALA 577 HB3 -0.69 -0.00 0.15 -0.04 1.41 0.83 2wofA1 GLN 578 H -0.37 0.68 0.33 -0.55 8.47 8.57 2wofA1 GLN 578 HA -0.18 0.13 1.00 -0.75 4.36 4.56 2wofA1 GLN 578 HB2 -0.03 -0.01 0.08 -0.04 2.15 2.14 2wofA1 GLN 578 HB3 -0.07 0.12 -0.33 -0.04 2.02 1.69 2wofA1 GLN 578 HG2 -0.06 0.17 -0.16 -0.04 2.40 2.31 2wofA1 GLN 578 HG3 0.02 -0.00 -0.18 -0.04 2.39 2.19 2wofA1 GLN 578 HE21 0.03 -0.14 -0.05 -0.04 6.97 6.77 2wofA1 GLN 578 HE22 -0.01 0.37 -0.03 -0.04 7.69 7.98 2wofA1 LYS 579 H -0.05 0.12 0.21 -0.55 8.42 8.15 2wofA1 LYS 579 HA 0.03 -0.01 0.75 -0.75 4.32 4.34 2wofA1 LYS 579 HB2 0.00 -0.05 0.06 -0.04 1.87 1.84 2wofA1 LYS 579 HB3 0.02 0.08 0.09 -0.04 1.79 1.94 2wofA1 LYS 579 HG2 -0.02 -0.05 0.18 -0.04 1.46 1.53 2wofA1 LYS 579 HG3 -0.00 -0.03 0.09 -0.04 1.46 1.48 2wofA1 LYS 579 HD2 0.02 0.12 0.16 -0.04 1.69 1.94 2wofA1 LYS 579 HD3 -0.00 0.01 0.18 -0.04 1.68 1.82 2wofA1 LYS 579 HE2 0.01 -0.05 0.09 -0.04 2.99 3.00 2wofA1 LYS 579 HE3 0.01 -0.11 0.06 -0.04 2.99 2.91 2wofA1 PHE 580 H 0.19 0.19 0.19 -0.55 8.34 8.35 2wofA1 PHE 580 HA 0.02 0.16 0.89 -0.75 4.62 4.94 2wofA1 PHE 580 HB2 0.06 0.03 0.00 -0.04 3.15 3.20 2wofA1 PHE 580 HB3 0.08 0.01 0.15 -0.04 3.06 3.26 2wofA1 PHE 580 HD2 0.10 -0.01 -0.02 -0.04 7.28 7.31 2wofA1 PHE 580 HE2 0.07 0.09 0.06 -0.04 7.38 7.56 2wofA1 PHE 580 HZ 0.04 0.07 0.10 -0.04 7.32 7.49 2wofA1 ASP 581 H -0.23 0.21 0.06 -0.55 8.40 7.89 2wofA1 ASP 581 HA -0.21 0.22 0.89 -0.75 4.63 4.77 2wofA1 ASP 581 HB2 -0.11 0.04 0.07 -0.04 2.71 2.68 2wofA1 ASP 581 HB3 -0.18 0.00 0.19 -0.04 2.70 2.67 2wofA1 PRO 582 HA -0.69 0.15 0.41 -0.51 4.44 3.80 2wofA1 PRO 582 HB2 0.08 0.01 0.09 -0.04 2.28 2.43 2wofA1 PRO 582 HB3 0.27 0.15 0.17 -0.04 2.02 2.57 2wofA1 PRO 582 HG2 0.05 -0.01 0.06 -0.04 2.03 2.10 2wofA1 PRO 582 HG3 0.19 0.06 0.11 -0.04 2.03 2.35 2wofA1 PRO 582 HD2 -0.10 0.02 0.20 -0.04 3.68 3.76 2wofA1 PRO 582 HD3 -0.11 0.32 0.31 -0.04 3.65 4.13 2wofA1 GLY 583 H -0.18 -0.02 -0.49 -0.55 8.43 7.19 2wofA1 GLY 583 HA2 -0.03 0.12 0.66 -0.51 4.01 4.25 2wofA1 GLY 583 HA3 -0.05 -0.06 0.28 -0.51 4.01 3.67 2wofA1 THR 584 H -0.24 0.42 -0.12 -0.55 8.28 7.79 2wofA1 THR 584 HA -0.05 0.20 1.07 -0.75 4.39 4.86 2wofA1 THR 584 HB -0.05 -0.00 0.14 -0.04 4.32 4.37 2wofA1 THR 584 HG23 -0.06 -0.04 -0.01 -0.04 1.22 1.07 2wofA1 ILE 585 H -0.07 0.63 0.39 -0.55 8.25 8.65 2wofA1 ILE 585 HA 0.00 0.19 0.98 -0.75 4.18 4.60 2wofA1 ILE 585 HB -0.23 0.02 0.18 -0.04 1.89 1.83 2wofA1 ILE 585 HG12 -0.05 0.01 -0.09 -0.04 1.49 1.31 2wofA1 ILE 585 HG13 -0.02 0.01 -0.49 -0.04 1.21 0.67 2wofA1 ILE 585 HG23 -0.68 -0.02 -0.18 -0.04 0.93 0.01 2wofA1 ILE 585 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 2wofA1 ARG 586 H -0.02 0.27 0.21 -0.55 8.46 8.37 2wofA1 ARG 586 HA -0.10 0.26 1.09 -0.75 4.34 4.83 2wofA1 ARG 586 HB2 0.05 0.09 0.24 -0.04 1.90 2.24 2wofA1 ARG 586 HB3 0.01 0.01 0.03 -0.04 1.80 1.80 2wofA1 ARG 586 HG2 0.14 -0.08 -0.37 -0.04 1.67 1.31 2wofA1 ARG 586 HG3 0.19 0.02 -0.04 -0.04 1.67 1.79 2wofA1 ARG 586 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 2wofA1 ARG 586 HD3 -0.07 0.06 0.06 -0.04 3.22 3.23 2wofA1 LEU 587 H -0.14 0.73 0.39 -0.55 8.37 8.80 2wofA1 LEU 587 HA -0.08 0.28 1.08 -0.75 4.35 4.88 2wofA1 LEU 587 HB2 -0.15 -0.07 0.00 -0.04 1.64 1.38 2wofA1 LEU 587 HB3 -0.10 0.04 -0.16 -0.04 1.64 1.38 2wofA1 LEU 587 HG -0.49 -0.01 -0.24 -0.04 1.64 0.85 2wofA1 LEU 587 HD13 -0.48 0.00 -0.17 -0.04 0.93 0.25 2wofA1 LEU 587 HD23 -0.69 0.01 -0.28 -0.04 0.89 -0.11 2wofA1 LEU 588 H 0.05 0.63 0.34 -0.55 8.37 8.85 2wofA1 LEU 588 HA 0.04 0.22 0.88 -0.75 4.35 4.73 2wofA1 LEU 588 HB2 0.06 -0.01 0.10 -0.04 1.64 1.75 2wofA1 LEU 588 HB3 0.10 -0.06 0.24 -0.04 1.64 1.87 2wofA1 LEU 588 HG 0.07 0.03 -0.09 -0.04 1.64 1.61 2wofA1 LEU 588 HD13 0.07 0.03 -0.11 -0.04 0.93 0.88 2wofA1 LEU 588 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.90 2wofA1 SER 589 H 0.04 0.70 0.33 -0.55 8.46 8.98 2wofA1 SER 589 HA 0.09 0.21 0.78 -0.75 4.49 4.81 2wofA1 SER 589 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.85 2wofA1 SER 589 HB3 0.04 0.07 -0.18 -0.04 3.93 3.81 2wofA1 ASN 590 H 0.07 0.89 0.26 -0.55 8.53 9.19 2wofA1 ASN 590 HA 0.03 0.21 0.98 -0.75 4.76 5.22 2wofA1 ASN 590 HB2 0.04 0.27 0.11 -0.04 2.88 3.26 2wofA1 ASN 590 HB3 0.00 -0.03 0.28 -0.04 2.79 3.01 2wofA1 ASN 590 HD21 -0.03 -0.16 -0.22 -0.04 7.03 6.57 2wofA1 ASN 590 HD22 -0.01 0.39 -0.32 -0.04 7.74 7.76 2wofA1 PRO 591 HA 0.01 0.12 0.46 -0.51 4.44 4.53 2wofA1 PRO 591 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 2wofA1 PRO 591 HB3 0.02 -0.01 0.04 -0.04 2.02 2.02 2wofA1 PRO 591 HG2 0.01 0.05 -0.07 -0.04 2.03 1.98 2wofA1 PRO 591 HG3 0.02 -0.06 -0.06 -0.04 2.03 1.89 2wofA1 PRO 591 HD2 0.02 0.39 0.24 -0.04 3.68 4.28 2wofA1 PRO 591 HD3 0.03 0.14 0.08 -0.04 3.65 3.85 2wofA1 ASN 592 H -0.00 0.11 -0.45 -0.55 8.53 7.63 2wofA1 ASN 592 HA -0.01 0.14 0.64 -0.75 4.76 4.78 2wofA1 ASN 592 HB2 -0.02 0.06 -0.08 -0.04 2.88 2.80 2wofA1 ASN 592 HB3 -0.02 -0.02 0.06 -0.04 2.79 2.77 2wofA1 ASN 592 HD21 0.00 -0.04 -0.07 -0.04 7.03 6.89 2wofA1 ASN 592 HD22 -0.01 0.11 -0.00 -0.04 7.74 7.79 2wofA1 LYS 593 H -0.02 0.38 -0.14 -0.55 8.42 8.09 2wofA1 LYS 593 HA -0.04 0.15 0.86 -0.75 4.32 4.53 2wofA1 LYS 593 HB2 -0.08 0.01 0.05 -0.04 1.87 1.81 2wofA1 LYS 593 HB3 -0.10 0.02 0.06 -0.04 1.79 1.73 2wofA1 LYS 593 HG2 -0.05 0.14 -0.22 -0.04 1.46 1.28 2wofA1 LYS 593 HG3 -0.05 -0.13 -0.31 -0.04 1.46 0.94 2wofA1 LYS 593 HD2 -0.10 0.11 0.04 -0.04 1.69 1.70 2wofA1 LYS 593 HD3 -0.10 -0.03 0.02 -0.04 1.68 1.54 2wofA1 LYS 593 HE2 -0.06 -0.05 0.00 -0.04 2.99 2.84 2wofA1 LYS 593 HE3 -0.06 -0.08 -0.01 -0.04 2.99 2.80 2wofA1 GLU 594 H -0.06 0.26 0.18 -0.55 8.60 8.44 2wofA1 GLU 594 HA -0.03 0.25 1.05 -0.75 4.29 4.81 2wofA1 GLU 594 HB2 -0.03 -0.03 -0.13 -0.04 2.09 1.86 2wofA1 GLU 594 HB3 -0.01 -0.09 -0.37 -0.04 1.99 1.48 2wofA1 GLU 594 HG2 -0.00 0.06 -0.57 -0.04 2.34 1.78 2wofA1 GLU 594 HG3 -0.02 -0.12 -0.55 -0.04 2.34 1.61 2wofA1 ASN 595 H -0.03 0.66 0.25 -0.55 8.53 8.85 2wofA1 ASN 595 HA -0.08 0.15 0.55 -0.75 4.76 4.62 2wofA1 ASN 595 HB2 -0.04 -0.10 -0.10 -0.04 2.88 2.59 2wofA1 ASN 595 HB3 -0.06 0.51 0.02 -0.04 2.79 3.22 2wofA1 ASN 595 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.89 2wofA1 ASN 595 HD22 -0.03 0.29 0.05 -0.04 7.74 8.01 2wofA1 ARG 596 H -0.03 0.16 0.09 -0.55 8.46 8.13 2wofA1 ARG 596 HA -0.02 0.11 0.31 -0.75 4.34 3.98 2wofA1 ARG 596 HB2 -0.02 0.02 0.13 -0.04 1.90 1.99 2wofA1 ARG 596 HB3 -0.02 -0.01 0.14 -0.04 1.80 1.87 2wofA1 ARG 596 HG2 -0.02 0.01 -0.09 -0.04 1.67 1.53 2wofA1 ARG 596 HG3 -0.02 0.00 0.10 -0.04 1.67 1.72 2wofA1 ARG 596 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.17 2wofA1 ARG 596 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 2wofA1 MET 597 H -0.02 0.02 -0.56 -0.55 8.47 7.36 2wofA1 MET 597 HA -0.01 0.22 0.73 -0.75 4.52 4.70 2wofA1 MET 597 HB2 -0.02 -0.04 0.00 -0.04 2.15 2.05 2wofA1 MET 597 HB3 -0.01 0.02 0.08 -0.04 2.03 2.09 2wofA1 MET 597 HG2 -0.03 -0.01 -0.02 -0.04 2.63 2.54 2wofA1 MET 597 HG3 -0.02 0.02 0.01 -0.04 2.56 2.53 2wofA1 MET 597 HE3 -0.03 0.02 0.01 -0.04 2.10 2.06 2wofA1 GLY 598 H -0.01 0.56 -0.26 -0.55 8.43 8.17 2wofA1 GLY 598 HA2 -0.01 0.05 0.18 -0.51 4.01 3.71 2wofA1 GLY 598 HA3 -0.00 0.06 0.42 -0.51 4.01 3.98 2wofA1 ASN 599 H 0.00 -0.03 -0.19 -0.55 8.53 7.77 2wofA1 ASN 599 HA 0.04 0.23 0.81 -0.75 4.76 5.08 2wofA1 ASN 599 HB2 0.03 -0.13 0.02 -0.04 2.88 2.76 2wofA1 ASN 599 HB3 0.10 0.14 -0.02 -0.04 2.79 2.96 2wofA1 ASN 599 HD21 0.07 -0.05 -0.07 -0.04 7.03 6.94 2wofA1 ASN 599 HD22 0.07 0.09 0.01 -0.04 7.74 7.87 2wofA1 PRO 600 HA 0.01 0.30 0.62 -0.51 4.44 4.86 2wofA1 PRO 600 HB2 0.06 -0.06 -0.08 -0.04 2.28 2.15 2wofA1 PRO 600 HB3 0.03 0.11 -0.05 -0.04 2.02 2.07 2wofA1 PRO 600 HG2 0.04 -0.04 0.00 -0.04 2.03 1.99 2wofA1 PRO 600 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 2wofA1 PRO 600 HD2 0.07 0.03 0.17 -0.04 3.68 3.91 2wofA1 PRO 600 HD3 0.04 0.24 0.21 -0.04 3.65 4.09 2wofA1 VAL 601 H -0.02 0.55 0.37 -0.55 8.24 8.60 2wofA1 VAL 601 HA 0.04 0.18 0.28 -0.75 4.13 3.87 2wofA1 VAL 601 HB -0.30 -0.06 0.06 -0.04 2.12 1.77 2wofA1 VAL 601 HG13 -0.19 0.04 -0.10 -0.04 0.97 0.68 2wofA1 VAL 601 HG23 -0.09 0.03 0.04 -0.04 0.95 0.89 2wofA1 SER 602 H 0.23 0.19 0.08 -0.55 8.46 8.42 2wofA1 SER 602 HA 0.21 0.24 1.02 -0.75 4.49 5.20 2wofA1 SER 602 HB2 0.28 0.06 -0.01 -0.04 3.95 4.23 2wofA1 SER 602 HB3 0.10 -0.05 -0.13 -0.04 3.93 3.80 2wofA1 TYR 603 H 0.25 0.55 0.33 -0.55 8.29 8.87 2wofA1 TYR 603 HA 0.09 0.16 0.89 -0.75 4.56 4.94 2wofA1 TYR 603 HB2 0.02 -0.01 0.10 -0.04 3.06 3.13 2wofA1 TYR 603 HB3 0.02 0.01 -0.09 -0.04 2.98 2.87 2wofA1 TYR 603 HD2 -0.11 -0.06 -0.31 -0.04 7.15 6.63 2wofA1 TYR 603 HE2 -0.77 0.09 -0.08 -0.04 6.85 6.05 2wofA1 GLN 604 H 0.08 0.80 0.26 -0.55 8.47 9.07 2wofA1 GLN 604 HA -0.02 0.22 0.89 -0.75 4.36 4.70 2wofA1 GLN 604 HB2 0.13 -0.03 -0.02 -0.04 2.15 2.20 2wofA1 GLN 604 HB3 0.17 -0.01 0.14 -0.04 2.02 2.28 2wofA1 GLN 604 HG2 0.07 0.01 -0.35 -0.04 2.40 2.08 2wofA1 GLN 604 HG3 -0.03 -0.00 -0.02 -0.04 2.39 2.29 2wofA1 GLN 604 HE21 0.23 -0.01 -0.06 -0.04 6.97 7.09 2wofA1 GLN 604 HE22 0.10 0.07 -0.03 -0.04 7.69 7.78 2wofA1 ILE 605 H -0.01 0.69 0.40 -0.55 8.25 8.79 2wofA1 ILE 605 HA 0.00 0.13 0.80 -0.75 4.18 4.36 2wofA1 ILE 605 HB -0.02 0.03 0.18 -0.04 1.89 2.05 2wofA1 ILE 605 HG12 0.05 -0.02 -0.10 -0.04 1.49 1.38 2wofA1 ILE 605 HG13 0.05 0.03 -0.13 -0.04 1.21 1.13 2wofA1 ILE 605 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 2wofA1 ILE 605 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 2wofA1 ILE 606 H -0.08 0.68 0.29 -0.55 8.25 8.60 2wofA1 ILE 606 HA -0.47 0.21 0.96 -0.75 4.18 4.13 2wofA1 ILE 606 HB -0.04 -0.10 0.25 -0.04 1.89 1.96 2wofA1 ILE 606 HG12 0.11 0.11 -0.16 -0.04 1.49 1.51 2wofA1 ILE 606 HG13 0.02 -0.02 -0.42 -0.04 1.21 0.75 2wofA1 ILE 606 HG23 0.11 -0.03 -0.21 -0.04 0.93 0.75 2wofA1 ILE 606 HD13 0.07 -0.02 -0.08 -0.04 0.88 0.81 2wofA1 PRO 607 HA -0.03 0.03 0.53 -0.51 4.44 4.46 2wofA1 PRO 607 HB2 -0.04 0.03 -0.05 -0.04 2.28 2.18 2wofA1 PRO 607 HB3 0.03 0.13 0.14 -0.04 2.02 2.28 2wofA1 PRO 607 HG2 -0.44 -0.00 -0.04 -0.04 2.03 1.50 2wofA1 PRO 607 HG3 -0.21 0.02 -0.02 -0.04 2.03 1.79 2wofA1 PRO 607 HD2 -2.69 0.09 0.17 -0.04 3.68 1.21 2wofA1 PRO 607 HD3 -0.74 0.28 -0.24 -0.04 3.65 2.91 2wofA1 TYR 608 H -0.04 0.14 -0.20 -0.55 8.29 7.63 2wofA1 TYR 608 HA 0.12 0.28 0.92 -0.75 4.56 5.13 2wofA1 TYR 608 HB2 0.23 0.08 0.08 -0.04 3.06 3.40 2wofA1 TYR 608 HB3 0.39 -0.03 0.21 -0.04 2.98 3.51 2wofA1 TYR 608 HD2 0.14 0.06 0.12 -0.04 7.15 7.43 2wofA1 TYR 608 HE2 0.10 0.05 -0.07 -0.04 6.85 6.89 2wofA1 ALA 609 H -0.09 0.77 0.19 -0.55 8.40 8.72 2wofA1 ALA 609 HA -0.11 0.17 0.83 -0.75 4.34 4.47 2wofA1 ALA 609 HB3 -0.04 -0.02 -0.16 -0.04 1.41 1.15 2wofA1 GLY 610 H -1.16 0.11 0.03 -0.55 8.43 6.86 2wofA1 GLY 610 HA2 -0.42 0.03 0.29 -0.51 4.01 3.40 2wofA1 GLY 610 HA3 -0.06 0.22 0.94 -0.51 4.01 4.60 2wofA1 GLY 611 H 0.14 0.27 0.22 -0.55 8.43 8.52 2wofA1 GLY 611 HA2 0.06 0.28 0.74 -0.51 4.01 4.58 2wofA1 GLY 611 HA3 0.21 0.07 0.44 -0.51 4.01 4.22 2wofA1 THR 612 H 0.07 0.46 0.35 -0.55 8.28 8.61 2wofA1 THR 612 HA 0.09 0.16 0.81 -0.75 4.39 4.69 2wofA1 THR 612 HB 0.01 0.03 0.16 -0.04 4.32 4.48 2wofA1 THR 612 HG23 0.13 0.02 0.01 -0.04 1.22 1.34 2wofA1 HIS 613 H 0.12 0.07 0.03 -0.55 8.41 8.08 2wofA1 HIS 613 HA 0.00 0.20 0.86 -0.75 4.63 4.93 2wofA1 HIS 613 HB2 -0.03 -0.09 0.01 -0.04 3.26 3.12 2wofA1 HIS 613 HB3 -0.01 0.14 -0.03 -0.04 3.20 3.25 2wofA1 HIS 613 HD2 -0.26 -0.03 -0.10 -0.04 6.97 6.53 2wofA1 HIS 613 HE1 -0.16 -0.02 -0.04 -0.04 7.75 7.48 2wofA1 PRO 614 HA 0.07 0.03 0.42 -0.51 4.44 4.45 2wofA1 PRO 614 HB2 -0.01 0.05 0.10 -0.04 2.28 2.37 2wofA1 PRO 614 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 2wofA1 PRO 614 HG2 -0.04 0.02 0.17 -0.04 2.03 2.14 2wofA1 PRO 614 HG3 0.03 0.01 0.11 -0.04 2.03 2.14 2wofA1 PRO 614 HD2 -0.13 0.19 0.30 -0.04 3.68 4.00 2wofA1 PRO 614 HD3 0.10 0.14 0.25 -0.04 3.65 4.09 2wofA1 VAL 615 H 0.01 0.08 0.20 -0.55 8.24 7.98 2wofA1 VAL 615 HA 0.00 0.27 0.75 -0.75 4.13 4.40 2wofA1 VAL 615 HB -0.16 -0.08 -0.01 -0.04 2.12 1.83 2wofA1 VAL 615 HG13 -0.44 0.08 0.04 -0.04 0.97 0.62 2wofA1 VAL 615 HG23 -0.13 -0.01 0.05 -0.04 0.95 0.83 2wofA1 ALA 616 H -0.01 0.40 -0.04 -0.55 8.40 8.21 2wofA1 ALA 616 HA -0.01 0.04 0.70 -0.75 4.34 4.32 2wofA1 ALA 616 HB3 0.01 0.09 -0.08 -0.04 1.41 1.40 2wofA1 LYS 617 H -0.01 0.15 0.07 -0.55 8.42 8.08 2wofA1 LYS 617 HA -0.02 0.10 0.58 -0.75 4.32 4.22 2wofA1 LYS 617 HB2 0.01 0.01 -0.10 -0.04 1.87 1.74 2wofA1 LYS 617 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 2wofA1 LYS 617 HG2 -0.02 0.01 0.08 -0.04 1.46 1.49 2wofA1 LYS 617 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 2wofA1 LYS 617 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2wofA1 LYS 617 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2wofA1 LYS 617 HE2 -0.05 0.02 -0.16 -0.04 2.99 2.76 2wofA1 LYS 617 HE3 -0.04 0.07 -0.07 -0.04 2.99 2.90 2wofA1 GLY 618 H 0.02 0.15 -0.22 -0.55 8.43 7.84 2wofA1 GLY 618 HA2 0.04 0.18 0.10 -0.51 4.01 3.82 2wofA1 GLY 618 HA3 0.05 0.08 0.49 -0.51 4.01 4.11 2wofA1 ALA 619 H 0.08 0.14 0.04 -0.55 8.40 8.11 2wofA1 ALA 619 HA 0.13 0.09 0.37 -0.75 4.34 4.17 2wofA1 ALA 619 HB3 0.13 0.01 -0.10 -0.04 1.41 1.41 2wofA1 GLN 620 H 0.15 0.19 0.05 -0.55 8.47 8.32 2wofA1 GLN 620 HA 0.01 0.13 0.60 -0.75 4.36 4.35 2wofA1 GLN 620 HB2 -0.15 0.02 0.10 -0.04 2.15 2.08 2wofA1 GLN 620 HB3 -0.15 0.00 0.10 -0.04 2.02 1.93 2wofA1 GLN 620 HG2 -0.00 0.06 -0.02 -0.04 2.40 2.39 2wofA1 GLN 620 HG3 -0.06 0.01 -0.02 -0.04 2.39 2.28 2wofA1 GLN 620 HE21 -0.00 -0.02 -0.13 -0.04 6.97 6.78 2wofA1 GLN 620 HE22 0.02 0.03 -0.41 -0.04 7.69 7.29 2wofA1 PHE 621 H 0.27 0.64 -0.41 -0.55 8.34 8.28 2wofA1 PHE 621 HA 0.06 0.10 0.64 -0.75 4.62 4.66 2wofA1 PHE 621 HB2 0.25 -0.01 -0.17 -0.04 3.15 3.17 2wofA1 PHE 621 HB3 0.14 -0.01 -0.05 -0.04 3.06 3.09 2wofA1 PHE 621 HD2 0.09 -0.13 -0.26 -0.04 7.28 6.93 2wofA1 PHE 621 HE2 0.07 0.04 -0.10 -0.04 7.38 7.35 2wofA1 PHE 621 HZ 0.08 0.03 -0.16 -0.04 7.32 7.23 2wofA1 ALA 622 H 0.06 0.12 0.08 -0.55 8.40 8.12 2wofA1 ALA 622 HA -0.07 0.18 0.63 -0.75 4.34 4.33 2wofA1 ALA 622 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2wofA1 PRO 623 HA -1.63 0.12 0.27 -0.51 4.44 2.69 2wofA1 PRO 623 HB2 -0.30 0.03 -0.02 -0.04 2.28 1.95 2wofA1 PRO 623 HB3 -0.56 0.07 0.09 -0.04 2.02 1.58 2wofA1 PRO 623 HG2 -0.17 0.00 -0.01 -0.04 2.03 1.82 2wofA1 PRO 623 HG3 -0.16 0.06 0.05 -0.04 2.03 1.94 2wofA1 PRO 623 HD2 -0.13 0.04 0.21 -0.04 3.68 3.76 2wofA1 PRO 623 HD3 -0.19 0.24 0.22 -0.04 3.65 3.88 2wofA1 ASP 624 H -0.16 -0.00 -0.62 -0.55 8.40 7.07 2wofA1 ASP 624 HA -0.20 0.26 0.88 -0.75 4.63 4.82 2wofA1 ASP 624 HB2 -0.14 0.01 0.09 -0.04 2.71 2.63 2wofA1 ASP 624 HB3 -0.12 0.00 -0.03 -0.04 2.70 2.51 2wofA1 GLU 625 H -0.04 0.57 -0.14 -0.55 8.60 8.45 2wofA1 GLU 625 HA 0.08 0.10 0.58 -0.75 4.29 4.29 2wofA1 GLU 625 HB2 0.23 -0.01 0.05 -0.04 2.09 2.32 2wofA1 GLU 625 HB3 0.26 -0.06 0.08 -0.04 1.99 2.23 2wofA1 GLU 625 HG2 0.12 -0.08 0.02 -0.04 2.34 2.36 2wofA1 GLU 625 HG3 0.35 -0.05 0.10 -0.04 2.34 2.69 2wofA1 TRP 626 H 0.22 0.18 0.16 -0.55 7.97 7.99 2wofA1 TRP 626 HA 0.03 0.12 0.38 -0.75 4.62 4.40 2wofA1 TRP 626 HB2 -0.45 -0.03 0.24 -0.04 3.23 2.94 2wofA1 TRP 626 HB3 -0.25 0.14 0.09 -0.04 3.23 3.17 2wofA1 TRP 626 HD1 0.04 -0.00 0.07 -0.04 7.22 7.28 2wofA1 TRP 626 HE1 -0.02 0.03 -0.10 -0.04 10.20 10.07 2wofA1 TRP 626 HE3 0.15 -0.03 -0.03 -0.04 7.59 7.64 2wofA1 TRP 626 HZ2 0.01 -0.01 -0.04 -0.04 7.44 7.36 2wofA1 TRP 626 HZ3 0.16 0.33 0.04 -0.04 7.13 7.62 2wofA1 TRP 626 HH2 0.07 -0.01 0.00 -0.04 7.19 7.22 2wofA1 ILE 627 H 0.06 0.11 -0.11 -0.55 8.25 7.76 2wofA1 ILE 627 HA -0.02 0.10 0.37 -0.75 4.18 3.87 2wofA1 ILE 627 HB -0.07 0.05 0.05 -0.04 1.89 1.89 2wofA1 ILE 627 HG12 -0.13 -0.04 0.00 -0.04 1.49 1.28 2wofA1 ILE 627 HG13 -0.05 0.02 -0.03 -0.04 1.21 1.11 2wofA1 ILE 627 HG23 -0.73 0.01 -0.15 -0.04 0.93 0.02 2wofA1 ILE 627 HD13 -0.18 0.02 -0.10 -0.04 0.88 0.58 2wofA1 TYR 628 H 0.02 0.03 -0.45 -0.55 8.29 7.33 2wofA1 TYR 628 HA -0.16 0.07 0.20 -0.75 4.56 3.91 2wofA1 TYR 628 HB2 -0.01 -0.06 -0.11 -0.04 3.06 2.84 2wofA1 TYR 628 HB3 -0.02 0.17 -0.08 -0.04 2.98 3.01 2wofA1 TYR 628 HD2 0.04 0.04 -0.38 -0.04 7.15 6.80 2wofA1 TYR 628 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 2wofA1 HIS 629 H 0.18 0.42 -0.35 -0.55 8.41 8.10 2wofA1 HIS 629 HA 0.07 0.03 0.28 -0.75 4.63 4.26 2wofA1 HIS 629 HB2 -0.22 0.07 -0.02 -0.04 3.26 3.06 2wofA1 HIS 629 HB3 -0.11 0.08 0.03 -0.04 3.20 3.16 2wofA1 HIS 629 HD2 0.23 0.08 -0.19 -0.04 6.97 7.05 2wofA1 HIS 629 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.66 2wofA1 ARG 630 H 0.13 0.60 -0.28 -0.55 8.46 8.35 2wofA1 ARG 630 HA 0.03 -0.06 0.14 -0.75 4.34 3.69 2wofA1 ARG 630 HB2 0.03 0.05 0.02 -0.04 1.90 1.95 2wofA1 ARG 630 HB3 0.01 -0.07 -0.10 -0.04 1.80 1.60 2wofA1 ARG 630 HG2 0.24 -0.06 -0.38 -0.04 1.67 1.43 2wofA1 ARG 630 HG3 0.45 0.20 -0.08 -0.04 1.67 2.19 2wofA1 ARG 630 HD2 0.19 0.02 -0.08 -0.04 3.22 3.31 2wofA1 ARG 630 HD3 0.11 -0.11 -0.25 -0.04 3.22 2.93 2wofA1 LEU 631 H -0.14 0.50 -0.56 -0.55 8.37 7.63 2wofA1 LEU 631 HA -0.06 0.04 0.70 -0.75 4.35 4.28 2wofA1 LEU 631 HB2 -0.28 0.14 0.07 -0.04 1.64 1.52 2wofA1 LEU 631 HB3 -0.30 -0.12 -0.01 -0.04 1.64 1.17 2wofA1 LEU 631 HG -0.06 0.01 -0.22 -0.04 1.64 1.33 2wofA1 LEU 631 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 2wofA1 LEU 631 HD23 0.09 0.03 -0.15 -0.04 0.89 0.82 2wofA1 SER 632 H -0.17 0.17 -0.08 -0.55 8.46 7.83 2wofA1 SER 632 HA -0.26 0.22 0.36 -0.75 4.49 4.05 2wofA1 SER 632 HB2 -0.12 -0.14 -0.08 -0.04 3.95 3.57 2wofA1 SER 632 HB3 0.20 0.06 -0.05 -0.04 3.93 4.10 2wofA1 PHE 633 H -0.07 0.04 -0.44 -0.55 8.34 7.31 2wofA1 PHE 633 HA -0.26 0.10 0.10 -0.75 4.62 3.80 2wofA1 PHE 633 HB2 -0.49 0.06 -0.04 -0.04 3.15 2.65 2wofA1 PHE 633 HB3 -0.60 -0.05 0.01 -0.04 3.06 2.37 2wofA1 PHE 633 HD2 -0.14 0.04 -0.29 -0.04 7.28 6.84 2wofA1 PHE 633 HE2 -0.08 0.05 -0.27 -0.04 7.38 7.05 2wofA1 PHE 633 HZ -0.06 -0.02 -0.33 -0.04 7.32 6.87 2wofA1 MET 634 H -0.66 0.29 -0.65 -0.55 8.47 6.90 2wofA1 MET 634 HA -0.40 0.06 0.14 -0.75 4.52 3.57 2wofA1 MET 634 HB2 -0.41 0.12 -0.11 -0.04 2.15 1.71 2wofA1 MET 634 HB3 -0.24 -0.07 -0.11 -0.04 2.03 1.57 2wofA1 MET 634 HG2 -0.69 -0.03 -0.11 -0.04 2.63 1.76 2wofA1 MET 634 HG3 -0.97 -0.01 -0.08 -0.04 2.56 1.46 2wofA1 MET 634 HE3 -0.07 -0.00 -0.12 -0.04 2.10 1.87 2wofA1 ASP 635 H 0.01 0.50 -0.37 -0.55 8.40 7.99 2wofA1 ASP 635 HA 0.01 0.02 0.80 -0.75 4.63 4.70 2wofA1 ASP 635 HB2 -0.27 -0.03 -0.03 -0.04 2.71 2.34 2wofA1 ASP 635 HB3 -0.03 0.08 -0.01 -0.04 2.70 2.70 2wofA1 LYS 636 H 0.28 0.30 -0.14 -0.55 8.42 8.31 2wofA1 LYS 636 HA -0.01 0.12 0.57 -0.75 4.32 4.25 2wofA1 LYS 636 HB2 -0.61 -0.03 -0.15 -0.04 1.87 1.04 2wofA1 LYS 636 HB3 -0.43 0.11 -0.20 -0.04 1.79 1.23 2wofA1 LYS 636 HG2 -0.08 -0.11 -0.64 -0.04 1.46 0.59 2wofA1 LYS 636 HG3 -0.68 -0.02 -0.24 -0.04 1.46 0.47 2wofA1 LYS 636 HD2 -0.31 0.03 -0.35 -0.04 1.69 1.02 2wofA1 LYS 636 HD3 -0.12 0.04 -0.07 -0.04 1.68 1.49 2wofA1 LYS 636 HE2 -0.09 -0.06 0.01 -0.04 2.99 2.80 2wofA1 LYS 636 HE3 -0.07 -0.05 -0.09 -0.04 2.99 2.73 2wofA1 GLN 637 H 0.05 0.14 0.27 -0.55 8.47 8.39 2wofA1 GLN 637 HA 0.24 0.21 0.82 -0.75 4.36 4.87 2wofA1 GLN 637 HB2 0.19 -0.20 0.23 -0.04 2.15 2.34 2wofA1 GLN 637 HB3 0.18 0.04 0.22 -0.04 2.02 2.42 2wofA1 GLN 637 HG2 0.15 -0.00 0.10 -0.04 2.40 2.61 2wofA1 GLN 637 HG3 0.15 0.10 -0.09 -0.04 2.39 2.52 2wofA1 GLN 637 HE21 0.05 0.41 -0.21 -0.04 6.97 7.19 2wofA1 GLN 637 HE22 0.08 -0.01 -0.38 -0.04 7.69 7.33 2wofA1 LEU 638 H -0.04 0.51 0.19 -0.55 8.37 8.49 2wofA1 LEU 638 HA 0.23 0.27 1.13 -0.75 4.35 5.23 2wofA1 LEU 638 HB2 0.06 -0.04 -0.05 -0.04 1.64 1.57 2wofA1 LEU 638 HB3 0.03 0.01 0.08 -0.04 1.64 1.72 2wofA1 LEU 638 HG 0.09 0.10 -0.25 -0.04 1.64 1.54 2wofA1 LEU 638 HD13 0.11 -0.00 0.05 -0.04 0.93 1.05 2wofA1 LEU 638 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 2wofA1 TRP 639 H 0.48 0.58 0.42 -0.55 7.97 8.90 2wofA1 TRP 639 HA 0.10 0.19 0.64 -0.75 4.62 4.80 2wofA1 TRP 639 HB2 0.21 -0.07 0.01 -0.04 3.23 3.34 2wofA1 TRP 639 HB3 -0.02 -0.03 -0.05 -0.04 3.23 3.10 2wofA1 TRP 639 HD1 0.16 0.07 -0.45 -0.04 7.22 6.96 2wofA1 TRP 639 HE1 0.08 0.39 -0.10 -0.04 10.20 10.53 2wofA1 TRP 639 HE3 -0.09 0.03 -0.08 -0.04 7.59 7.41 2wofA1 TRP 639 HZ2 -0.05 0.13 -0.28 -0.04 7.44 7.20 2wofA1 TRP 639 HZ3 -0.08 0.03 -0.18 -0.04 7.13 6.86 2wofA1 TRP 639 HH2 -0.08 -0.03 -0.24 -0.04 7.19 6.80 2wofA1 VAL 640 H 0.30 0.29 0.03 -0.55 8.24 8.31 2wofA1 VAL 640 HA 0.42 0.34 0.76 -0.75 4.13 4.89 2wofA1 VAL 640 HB 0.16 -0.06 0.04 -0.04 2.12 2.23 2wofA1 VAL 640 HG13 0.16 -0.01 -0.14 -0.04 0.97 0.95 2wofA1 VAL 640 HG23 0.16 0.01 -0.20 -0.04 0.95 0.88 2wofA1 THR 641 H 0.41 0.58 0.29 -0.55 8.28 9.01 2wofA1 THR 641 HA 0.22 0.14 0.90 -0.75 4.39 4.90 2wofA1 THR 641 HB 0.22 0.08 0.00 -0.04 4.32 4.59 2wofA1 THR 641 HG23 0.18 -0.03 -0.31 -0.04 1.22 1.01 2wofA1 ARG 642 H 0.15 0.08 0.10 -0.55 8.46 8.24 2wofA1 ARG 642 HA 0.14 0.24 0.68 -0.75 4.34 4.65 2wofA1 ARG 642 HB2 0.10 -0.06 0.10 -0.04 1.90 2.00 2wofA1 ARG 642 HB3 0.09 0.06 0.06 -0.04 1.80 1.98 2wofA1 ARG 642 HG2 0.09 0.10 0.03 -0.04 1.67 1.86 2wofA1 ARG 642 HG3 0.10 -0.10 -0.04 -0.04 1.67 1.59 2wofA1 ARG 642 HD2 0.07 0.04 0.04 -0.04 3.22 3.33 2wofA1 ARG 642 HD3 0.07 -0.09 0.03 -0.04 3.22 3.19 2wofA1 TYR 643 H 0.22 0.61 0.18 -0.55 8.29 8.75 2wofA1 TYR 643 HA 0.07 0.01 0.32 -0.75 4.56 4.21 2wofA1 TYR 643 HB2 0.04 0.05 -0.11 -0.04 3.06 3.00 2wofA1 TYR 643 HB3 0.02 -0.05 0.07 -0.04 2.98 2.98 2wofA1 TYR 643 HD2 -0.01 0.02 -0.12 -0.04 7.15 7.00 2wofA1 TYR 643 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 2wofA1 HIS 644 H -0.42 0.25 0.12 -0.55 8.41 7.82 2wofA1 HIS 644 HA -0.47 0.11 0.55 -0.75 4.63 4.07 2wofA1 HIS 644 HB2 -0.16 0.15 -0.17 -0.04 3.26 3.04 2wofA1 HIS 644 HB3 -0.26 -0.02 0.05 -0.04 3.20 2.92 2wofA1 HIS 644 HD2 -0.06 0.04 -0.05 -0.04 6.97 6.85 2wofA1 HIS 644 HE1 -0.07 0.02 -0.05 -0.04 7.75 7.60 2wofA1 PRO 645 HA -0.15 0.09 0.21 -0.51 4.44 4.08 2wofA1 PRO 645 HB2 0.02 0.05 -0.05 -0.04 2.28 2.25 2wofA1 PRO 645 HB3 0.03 0.07 0.04 -0.04 2.02 2.12 2wofA1 PRO 645 HG2 -0.06 0.05 0.04 -0.04 2.03 2.03 2wofA1 PRO 645 HG3 -0.03 -0.01 0.04 -0.04 2.03 1.99 2wofA1 PRO 645 HD2 -0.19 0.10 0.12 -0.04 3.68 3.67 2wofA1 PRO 645 HD3 -0.43 0.18 0.17 -0.04 3.65 3.52 2wofA1 GLY 646 H 0.22 0.08 -0.37 -0.55 8.43 7.82 2wofA1 GLY 646 HA2 -0.10 0.19 0.71 -0.51 4.01 4.30 2wofA1 GLY 646 HA3 -0.11 -0.01 0.27 -0.51 4.01 3.66 2wofA1 GLU 647 H -0.30 0.54 -0.36 -0.55 8.60 7.94 2wofA1 GLU 647 HA -0.65 0.11 0.86 -0.75 4.29 3.85 2wofA1 GLU 647 HB2 -0.42 0.10 0.15 -0.04 2.09 1.88 2wofA1 GLU 647 HB3 -1.36 -0.04 -0.04 -0.04 1.99 0.51 2wofA1 GLU 647 HG2 -0.92 0.07 -0.10 -0.04 2.34 1.35 2wofA1 GLU 647 HG3 -0.97 -0.13 -0.28 -0.04 2.34 0.93 2wofA1 ARG 648 H -0.30 0.06 -0.03 -0.55 8.46 7.64 2wofA1 ARG 648 HA -0.17 0.24 0.73 -0.75 4.34 4.39 2wofA1 ARG 648 HB2 -1.57 -0.02 -0.09 -0.04 1.90 0.18 2wofA1 ARG 648 HB3 -0.78 0.04 -0.01 -0.04 1.80 1.00 2wofA1 ARG 648 HG2 -0.25 0.09 -0.40 -0.04 1.67 1.07 2wofA1 ARG 648 HG3 -0.31 -0.05 -0.32 -0.04 1.67 0.94 2wofA1 ARG 648 HD2 -0.12 0.12 -0.02 -0.04 3.22 3.15 2wofA1 ARG 648 HD3 -0.22 -0.05 -0.06 -0.04 3.22 2.84 2wofA1 PHE 649 H 0.17 0.06 -0.03 -0.55 8.34 7.99 2wofA1 PHE 649 HA 0.13 0.46 0.96 -0.75 4.62 5.42 2wofA1 PHE 649 HB2 -0.04 -0.17 -0.23 -0.04 3.15 2.66 2wofA1 PHE 649 HB3 -0.07 0.05 -0.11 -0.04 3.06 2.89 2wofA1 PHE 649 HD2 -0.03 0.13 -0.13 -0.04 7.28 7.21 2wofA1 PHE 649 HE2 -0.07 0.01 -0.06 -0.04 7.38 7.22 2wofA1 PHE 649 HZ -0.05 -0.01 -0.06 -0.04 7.32 7.16 2wofA1 PRO 650 HA -0.70 0.02 0.32 -0.51 4.44 3.56 2wofA1 PRO 650 HB2 -1.30 0.03 -0.13 -0.04 2.28 0.84 2wofA1 PRO 650 HB3 -0.39 0.11 -0.05 -0.04 2.02 1.65 2wofA1 PRO 650 HG2 -0.72 -0.02 -0.14 -0.04 2.03 1.10 2wofA1 PRO 650 HG3 -0.34 0.11 -0.08 -0.04 2.03 1.67 2wofA1 PRO 650 HD2 0.08 0.32 -0.22 -0.04 3.68 3.81 2wofA1 PRO 650 HD3 0.29 0.23 -0.02 -0.04 3.65 4.11 2wofA1 GLU 651 H -0.25 0.18 -0.41 -0.55 8.60 7.57 2wofA1 GLU 651 HA -0.09 0.12 0.70 -0.75 4.29 4.26 2wofA1 GLU 651 HB2 0.04 0.05 0.05 -0.04 2.09 2.20 2wofA1 GLU 651 HB3 -0.19 -0.04 -0.08 -0.04 1.99 1.63 2wofA1 GLU 651 HG2 -0.09 0.27 -0.44 -0.04 2.34 2.04 2wofA1 GLU 651 HG3 -0.05 -0.04 -0.06 -0.04 2.34 2.15 2wofA1 GLY 652 H -0.11 0.30 -0.51 -0.55 8.43 7.56 2wofA1 GLY 652 HA2 -0.07 0.17 0.01 -0.51 4.01 3.61 2wofA1 GLY 652 HA3 -0.12 0.06 0.34 -0.51 4.01 3.78 2wofA1 LYS 653 H 0.04 0.19 0.07 -0.55 8.42 8.16 2wofA1 LYS 653 HA -0.16 0.06 0.33 -0.75 4.32 3.79 2wofA1 LYS 653 HB2 0.05 0.01 0.13 -0.04 1.87 2.01 2wofA1 LYS 653 HB3 -0.19 -0.00 0.05 -0.04 1.79 1.61 2wofA1 LYS 653 HG2 -1.27 0.03 -0.16 -0.04 1.46 0.02 2wofA1 LYS 653 HG3 -0.23 -0.01 0.03 -0.04 1.46 1.21 2wofA1 LYS 653 HD2 0.03 0.01 0.00 -0.04 1.69 1.70 2wofA1 LYS 653 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 2wofA1 LYS 653 HE2 -0.06 -0.00 -0.06 -0.04 2.99 2.82 2wofA1 LYS 653 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2wofA1 TYR 654 H -0.03 0.03 -0.23 -0.55 8.29 7.52 2wofA1 TYR 654 HA -0.08 0.24 0.84 -0.75 4.56 4.80 2wofA1 TYR 654 HB2 -0.04 -0.05 0.16 -0.04 3.06 3.08 2wofA1 TYR 654 HB3 -0.03 0.10 0.17 -0.04 2.98 3.18 2wofA1 TYR 654 HD2 -0.03 0.04 -0.03 -0.04 7.15 7.09 2wofA1 TYR 654 HE2 -0.02 -0.02 -0.08 -0.04 6.85 6.68 2wofA1 PRO 655 HA -0.06 0.09 0.42 -0.51 4.44 4.38 2wofA1 PRO 655 HB2 -0.03 -0.06 0.02 -0.04 2.28 2.16 2wofA1 PRO 655 HB3 -0.06 0.24 0.00 -0.04 2.02 2.17 2wofA1 PRO 655 HG2 -0.06 -0.03 -0.21 -0.04 2.03 1.68 2wofA1 PRO 655 HG3 -0.09 -0.03 -0.11 -0.04 2.03 1.76 2wofA1 PRO 655 HD2 -0.08 0.15 -0.02 -0.04 3.68 3.68 2wofA1 PRO 655 HD3 -0.15 0.32 -0.48 -0.04 3.65 3.29 2wofA1 ASN 656 H 0.00 0.18 -0.44 -0.55 8.53 7.72 2wofA1 ASN 656 HA -0.07 -0.01 0.69 -0.75 4.76 4.62 2wofA1 ASN 656 HB2 -0.04 -0.00 -0.07 -0.04 2.88 2.73 2wofA1 ASN 656 HB3 0.01 0.09 -0.08 -0.04 2.79 2.77 2wofA1 ASN 656 HD21 -0.07 -0.05 0.02 -0.04 7.03 6.89 2wofA1 ASN 656 HD22 -0.03 0.58 -0.07 -0.04 7.74 8.18 2wofA1 ARG 657 H -0.10 0.03 0.17 -0.55 8.46 8.01 2wofA1 ARG 657 HA -0.09 -0.00 0.08 -0.75 4.34 3.57 2wofA1 ARG 657 HB2 -0.76 0.14 0.01 -0.04 1.90 1.25 2wofA1 ARG 657 HB3 -0.23 -0.02 0.17 -0.04 1.80 1.68 2wofA1 ARG 657 HG2 -0.15 0.01 0.12 -0.04 1.67 1.61 2wofA1 ARG 657 HG3 -0.29 -0.12 -0.15 -0.04 1.67 1.07 2wofA1 ARG 657 HD2 -0.19 -0.08 0.06 -0.04 3.22 2.98 2wofA1 ARG 657 HD3 -0.60 0.10 0.02 -0.04 3.22 2.70 2wofA1 SER 658 H -0.10 0.16 -0.68 -0.55 8.46 7.30 2wofA1 SER 658 HA -0.15 0.06 0.46 -0.75 4.49 4.10 2wofA1 SER 658 HB2 -0.19 0.07 0.11 -0.04 3.95 3.89 2wofA1 SER 658 HB3 -0.11 0.09 0.10 -0.04 3.93 3.97 2wofA1 THR 659 H -0.20 0.05 0.21 -0.55 8.28 7.78 2wofA1 THR 659 HA -1.03 0.15 0.75 -0.75 4.39 3.49 2wofA1 THR 659 HB -0.50 -0.05 0.08 -0.04 4.32 3.81 2wofA1 THR 659 HG23 -0.68 0.01 0.01 -0.04 1.22 0.52 2wofA1 HIS 660 H -0.16 0.03 0.09 -0.55 8.41 7.83 2wofA1 HIS 660 HA 0.22 0.21 0.35 -0.75 4.63 4.66 2wofA1 HIS 660 HB2 0.06 -0.04 0.09 -0.04 3.26 3.33 2wofA1 HIS 660 HB3 0.15 0.08 -0.05 -0.04 3.20 3.33 2wofA1 HIS 660 HD2 -0.01 0.10 -0.20 -0.04 6.97 6.82 2wofA1 HIS 660 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.68 2wofA1 ASP 661 H 0.01 0.19 0.07 -0.55 8.40 8.13 2wofA1 ASP 661 HA -0.16 0.30 0.55 -0.75 4.63 4.57 2wofA1 ASP 661 HB2 -0.18 0.35 0.09 -0.04 2.71 2.92 2wofA1 ASP 661 HB3 -0.14 -0.03 0.15 -0.04 2.70 2.65 2wofA1 THR 662 H -0.22 0.32 0.19 -0.55 8.28 8.02 2wofA1 THR 662 HA -0.15 0.27 0.98 -0.75 4.39 4.74 2wofA1 THR 662 HB -0.07 -0.02 0.19 -0.04 4.32 4.39 2wofA1 THR 662 HG23 -0.30 0.05 -0.13 -0.04 1.22 0.81 2wofA1 GLY 663 H -0.34 0.07 -0.28 -0.55 8.43 7.34 2wofA1 GLY 663 HA2 -0.89 0.22 0.70 -0.51 4.01 3.54 2wofA1 GLY 663 HA3 -0.53 0.10 0.04 -0.51 4.01 3.11 2wofA1 LEU 664 H -0.74 0.57 0.19 -0.55 8.37 7.85 2wofA1 LEU 664 HA -0.89 0.06 0.13 -0.75 4.35 2.90 2wofA1 LEU 664 HB2 -1.05 0.02 0.13 -0.04 1.64 0.70 2wofA1 LEU 664 HB3 -1.92 0.09 -0.09 -0.04 1.64 -0.32 2wofA1 LEU 664 HG -1.38 -0.09 -0.09 -0.04 1.64 0.05 2wofA1 LEU 664 HD13 -1.44 0.02 -0.11 -0.04 0.93 -0.64 2wofA1 LEU 664 HD23 -1.55 0.01 -0.16 -0.04 0.89 -0.85 2wofA1 GLY 665 H -0.42 0.02 -0.31 -0.55 8.43 7.18 2wofA1 GLY 665 HA2 -0.03 0.12 0.34 -0.51 4.01 3.93 2wofA1 GLY 665 HA3 -0.14 0.05 0.21 -0.51 4.01 3.61 2wofA1 GLN 666 H -0.31 0.10 -0.40 -0.55 8.47 7.32 2wofA1 GLN 666 HA -0.03 0.04 0.47 -0.75 4.36 4.08 2wofA1 GLN 666 HB2 -0.09 0.19 0.13 -0.04 2.15 2.34 2wofA1 GLN 666 HB3 -0.29 0.15 -0.17 -0.04 2.02 1.67 2wofA1 GLN 666 HG2 0.07 -0.03 -0.21 -0.04 2.40 2.19 2wofA1 GLN 666 HG3 0.04 -0.05 0.02 -0.04 2.39 2.36 2wofA1 GLN 666 HE21 0.10 -0.04 0.03 -0.04 6.97 7.02 2wofA1 GLN 666 HE22 0.15 -0.03 -0.06 -0.04 7.69 7.71 2wofA1 TYR 667 H -0.42 0.42 -0.25 -0.55 8.29 7.49 2wofA1 TYR 667 HA -0.07 0.05 0.12 -0.75 4.56 3.91 2wofA1 TYR 667 HB2 -0.27 0.03 -0.11 -0.04 3.06 2.66 2wofA1 TYR 667 HB3 -0.08 -0.01 -0.02 -0.04 2.98 2.83 2wofA1 TYR 667 HD2 -0.47 -0.01 -0.24 -0.04 7.15 6.39 2wofA1 TYR 667 HE2 -0.25 -0.00 -0.20 -0.04 6.85 6.36 2wofA1 SER 668 H 0.02 0.42 -0.45 -0.55 8.46 7.91 2wofA1 SER 668 HA 0.13 0.07 0.79 -0.75 4.49 4.72 2wofA1 SER 668 HB2 0.17 -0.08 0.02 -0.04 3.95 4.02 2wofA1 SER 668 HB3 0.24 -0.00 -0.03 -0.04 3.93 4.09 2wofA1 LYS 669 H 0.06 0.42 -0.41 -0.55 8.42 7.94 2wofA1 LYS 669 HA 0.05 0.07 0.24 -0.75 4.32 3.92 2wofA1 LYS 669 HB2 0.03 0.16 0.27 -0.04 1.87 2.29 2wofA1 LYS 669 HB3 0.05 -0.07 0.08 -0.04 1.79 1.81 2wofA1 LYS 669 HG2 0.03 -0.05 -0.05 -0.04 1.46 1.35 2wofA1 LYS 669 HG3 0.03 -0.00 0.07 -0.04 1.46 1.52 2wofA1 LYS 669 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 2wofA1 LYS 669 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 2wofA1 LYS 669 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 2wofA1 LYS 669 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.92 2wofA1 ASP 670 H 0.06 0.14 -0.16 -0.55 8.40 7.89 2wofA1 ASP 670 HA 0.04 0.16 0.58 -0.75 4.63 4.66 2wofA1 ASP 670 HB2 0.06 -0.03 -0.03 -0.04 2.71 2.67 2wofA1 ASP 670 HB3 0.05 -0.00 0.09 -0.04 2.70 2.79 2wofA1 ASN 671 H 0.07 0.45 -0.52 -0.55 8.53 7.98 2wofA1 ASN 671 HA 0.07 -0.07 0.38 -0.75 4.76 4.38 2wofA1 ASN 671 HB2 0.04 0.11 -0.15 -0.04 2.88 2.85 2wofA1 ASN 671 HB3 0.04 0.14 0.02 -0.04 2.79 2.96 2wofA1 ASN 671 HD21 0.03 -0.06 0.01 -0.04 7.03 6.96 2wofA1 ASN 671 HD22 0.03 0.07 0.01 -0.04 7.74 7.82 2wofA1 GLU 672 H 0.07 0.05 -0.04 -0.55 8.60 8.14 2wofA1 GLU 672 HA 0.05 0.19 0.52 -0.75 4.29 4.30 2wofA1 GLU 672 HB2 0.07 0.06 0.03 -0.04 2.09 2.21 2wofA1 GLU 672 HB3 0.05 -0.03 0.16 -0.04 1.99 2.14 2wofA1 GLU 672 HG2 0.06 0.08 -0.12 -0.04 2.34 2.32 2wofA1 GLU 672 HG3 0.07 -0.09 -0.06 -0.04 2.34 2.22 2wofA1 SER 673 H 0.05 0.11 0.22 -0.55 8.46 8.29 2wofA1 SER 673 HA 0.05 0.22 0.64 -0.75 4.49 4.64 2wofA1 SER 673 HB2 0.04 0.02 0.17 -0.04 3.95 4.14 2wofA1 SER 673 HB3 0.04 -0.01 0.19 -0.04 3.93 4.12 2wofA1 LEU 674 H 0.06 0.73 0.22 -0.55 8.37 8.83 2wofA1 LEU 674 HA 0.07 0.18 0.69 -0.75 4.35 4.54 2wofA1 LEU 674 HB2 0.06 0.06 -0.13 -0.04 1.64 1.59 2wofA1 LEU 674 HB3 0.08 -0.03 0.09 -0.04 1.64 1.73 2wofA1 LEU 674 HG 0.09 -0.05 -0.42 -0.04 1.64 1.22 2wofA1 LEU 674 HD13 0.10 0.06 -0.28 -0.04 0.93 0.76 2wofA1 LEU 674 HD23 0.12 0.02 -0.34 -0.04 0.89 0.65 2wofA1 ASP 675 H 0.05 0.10 -0.18 -0.55 8.40 7.81 2wofA1 ASP 675 HA 0.04 0.11 0.78 -0.75 4.63 4.80 2wofA1 ASP 675 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 2wofA1 ASP 675 HB3 0.03 -0.01 0.14 -0.04 2.70 2.82 2wofA1 ASN 676 H 0.03 0.17 0.14 -0.55 8.53 8.32 2wofA1 ASN 676 HA 0.03 0.04 0.04 -0.75 4.76 4.11 2wofA1 ASN 676 HB2 0.02 -0.06 -0.14 -0.04 2.88 2.66 2wofA1 ASN 676 HB3 0.02 0.09 -0.01 -0.04 2.79 2.85 2wofA1 ASN 676 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.93 2wofA1 ASN 676 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2wofA1 THR 677 H 0.04 0.70 0.15 -0.55 8.28 8.62 2wofA1 THR 677 HA 0.04 0.04 0.65 -0.75 4.39 4.37 2wofA1 THR 677 HB 0.04 0.20 -0.52 -0.04 4.32 4.00 2wofA1 THR 677 HG23 0.07 0.03 -0.36 -0.04 1.22 0.92 2wofA1 ASP 678 H 0.06 0.08 0.11 -0.55 8.40 8.11 2wofA1 ASP 678 HA 0.05 0.39 0.67 -0.75 4.63 5.00 2wofA1 ASP 678 HB2 0.04 -0.06 0.11 -0.04 2.71 2.76 2wofA1 ASP 678 HB3 0.13 -0.04 0.23 -0.04 2.70 2.98 2wofA1 ALA 679 H 0.08 0.29 0.38 -0.55 8.40 8.61 2wofA1 ALA 679 HA 0.15 0.23 1.01 -0.75 4.34 4.97 2wofA1 ALA 679 HB3 0.11 0.00 -0.02 -0.04 1.41 1.46 2wofA1 VAL 680 H 0.20 0.70 0.28 -0.55 8.24 8.87 2wofA1 VAL 680 HA 0.02 0.11 0.87 -0.75 4.13 4.38 2wofA1 VAL 680 HB 0.24 0.00 -0.05 -0.04 2.12 2.27 2wofA1 VAL 680 HG13 -0.57 0.00 -0.29 -0.04 0.97 0.08 2wofA1 VAL 680 HG23 0.19 -0.03 -0.17 -0.04 0.95 0.90 2wofA1 VAL 681 H -0.04 0.61 0.32 -0.55 8.24 8.58 2wofA1 VAL 681 HA 0.24 0.24 0.94 -0.75 4.13 4.79 2wofA1 VAL 681 HB 0.03 0.05 0.26 -0.04 2.12 2.43 2wofA1 VAL 681 HG13 0.12 0.00 -0.13 -0.04 0.97 0.92 2wofA1 VAL 681 HG23 0.09 -0.01 -0.01 -0.04 0.95 0.98 2wofA1 TRP 682 H 0.56 0.77 0.38 -0.55 7.97 9.14 2wofA1 TRP 682 HA 0.14 0.35 1.14 -0.75 4.62 5.50 2wofA1 TRP 682 HB2 0.23 -0.05 -0.00 -0.04 3.23 3.37 2wofA1 TRP 682 HB3 0.04 -0.03 -0.10 -0.04 3.23 3.10 2wofA1 TRP 682 HD1 0.20 0.11 -0.38 -0.04 7.22 7.11 2wofA1 TRP 682 HE1 0.09 -0.01 -0.23 -0.04 10.20 10.02 2wofA1 TRP 682 HE3 -0.08 -0.00 -0.24 -0.04 7.59 7.23 2wofA1 TRP 682 HZ2 -0.11 0.08 -0.22 -0.04 7.44 7.14 2wofA1 TRP 682 HZ3 -0.08 0.04 -0.46 -0.04 7.13 6.58 2wofA1 TRP 682 HH2 -0.11 -0.10 -0.67 -0.04 7.19 6.27 2wofA1 MET 683 H 0.33 0.49 0.35 -0.55 8.47 9.09 2wofA1 MET 683 HA 0.29 0.39 1.20 -0.75 4.52 5.65 2wofA1 MET 683 HB2 0.28 -0.11 0.18 -0.04 2.15 2.46 2wofA1 MET 683 HB3 0.19 0.09 0.03 -0.04 2.03 2.30 2wofA1 MET 683 HG2 0.09 0.08 -0.07 -0.04 2.63 2.68 2wofA1 MET 683 HG3 0.12 -0.05 -0.14 -0.04 2.56 2.44 2wofA1 MET 683 HE3 -0.05 -0.01 -0.08 -0.04 2.10 1.92 2wofA1 THR 684 H 0.33 0.69 0.35 -0.55 8.28 9.10 2wofA1 THR 684 HA 0.29 0.21 1.18 -0.75 4.39 5.31 2wofA1 THR 684 HB 0.35 0.13 0.29 -0.04 4.32 5.06 2wofA1 THR 684 HG23 0.21 -0.02 -0.25 -0.04 1.22 1.12 2wofA1 THR 685 H 0.28 0.57 0.39 -0.55 8.28 8.97 2wofA1 THR 685 HA 0.21 0.15 0.86 -0.75 4.39 4.86 2wofA1 THR 685 HB 0.27 0.23 0.08 -0.04 4.32 4.86 2wofA1 THR 685 HG23 0.38 -0.03 0.01 -0.04 1.22 1.54 2wofA1 GLY 686 H 0.14 0.25 0.28 -0.55 8.43 8.56 2wofA1 GLY 686 HA2 0.12 0.34 1.25 -0.51 4.01 5.21 2wofA1 GLY 686 HA3 0.07 -0.01 0.39 -0.51 4.01 3.95 2wofA1 THR 687 H 0.10 0.44 0.45 -0.55 8.28 8.73 2wofA1 THR 687 HA 0.08 0.28 1.03 -0.75 4.39 5.03 2wofA1 THR 687 HB 0.15 0.12 -0.01 -0.04 4.32 4.54 2wofA1 THR 687 HG23 0.18 0.00 -0.18 -0.04 1.22 1.19 2wofA1 THR 688 H 0.00 0.55 -0.04 -0.55 8.28 8.24 2wofA1 THR 688 HA -0.08 0.19 0.94 -0.75 4.39 4.69 2wofA1 THR 688 HB -0.04 -0.01 -0.02 -0.04 4.32 4.20 2wofA1 THR 688 HG23 -0.09 -0.01 -0.20 -0.04 1.22 0.88 2wofA1 HIS 689 H -0.24 0.82 0.25 -0.55 8.41 8.69 2wofA1 HIS 689 HA -0.47 0.16 0.76 -0.75 4.63 4.33 2wofA1 HIS 689 HB2 -0.16 -0.04 -0.15 -0.04 3.26 2.87 2wofA1 HIS 689 HB3 -0.97 0.00 0.04 -0.04 3.20 2.24 2wofA1 HIS 689 HD2 -0.37 0.16 -0.43 -0.04 6.97 6.28 2wofA1 HIS 689 HE1 0.22 0.02 -0.15 -0.04 7.75 7.80 2wofA1 VAL 690 H -0.10 0.28 0.18 -0.55 8.24 8.05 2wofA1 VAL 690 HA -0.13 0.09 0.86 -0.75 4.13 4.19 2wofA1 VAL 690 HB -0.05 0.00 0.14 -0.04 2.12 2.17 2wofA1 VAL 690 HG13 -0.06 0.02 -0.04 -0.04 0.97 0.86 2wofA1 VAL 690 HG23 -0.08 0.00 -0.07 -0.04 0.95 0.76 2wofA1 ALA 691 H -0.12 0.10 0.09 -0.55 8.40 7.92 2wofA1 ALA 691 HA 0.13 0.10 0.22 -0.75 4.34 4.04 2wofA1 ALA 691 HB3 -0.09 0.03 0.04 -0.04 1.41 1.34 2wofA1 ARG 692 H 0.12 0.28 0.17 -0.55 8.46 8.48 2wofA1 ARG 692 HA 0.02 0.12 0.37 -0.75 4.34 4.10 2wofA1 ARG 692 HB2 0.04 -0.06 0.21 -0.04 1.90 2.05 2wofA1 ARG 692 HB3 0.05 0.20 -0.09 -0.04 1.80 1.91 2wofA1 ARG 692 HG2 0.11 -0.01 -0.01 -0.04 1.67 1.73 2wofA1 ARG 692 HG3 0.07 -0.19 -0.01 -0.04 1.67 1.50 2wofA1 ARG 692 HD2 0.06 -0.02 0.00 -0.04 3.22 3.23 2wofA1 ARG 692 HD3 0.07 0.07 -0.03 -0.04 3.22 3.29 2wofA1 ALA 693 H 0.03 0.18 0.15 -0.55 8.40 8.21 2wofA1 ALA 693 HA 0.09 0.17 0.53 -0.75 4.34 4.38 2wofA1 ALA 693 HB3 0.04 0.02 0.15 -0.04 1.41 1.57 2wofA1 GLU 694 H 0.07 -0.01 -0.28 -0.55 8.60 7.84 2wofA1 GLU 694 HA 0.06 0.11 0.45 -0.75 4.29 4.16 2wofA1 GLU 694 HB2 0.06 -0.05 0.01 -0.04 2.09 2.07 2wofA1 GLU 694 HB3 0.05 0.07 0.05 -0.04 1.99 2.12 2wofA1 GLU 694 HG2 0.04 0.02 0.04 -0.04 2.34 2.40 2wofA1 GLU 694 HG3 0.04 0.03 0.06 -0.04 2.34 2.43 2wofA1 GLU 695 H 0.14 0.35 -0.63 -0.55 8.60 7.91 2wofA1 GLU 695 HA 0.08 0.22 0.69 -0.75 4.29 4.53 2wofA1 GLU 695 HB2 0.22 -0.00 0.01 -0.04 2.09 2.27 2wofA1 GLU 695 HB3 0.17 -0.04 0.06 -0.04 1.99 2.14 2wofA1 GLU 695 HG2 0.11 0.10 -0.09 -0.04 2.34 2.41 2wofA1 GLU 695 HG3 0.13 -0.15 -0.20 -0.04 2.34 2.08 2wofA1 TRP 696 H 0.20 0.50 -0.25 -0.55 7.97 7.88 2wofA1 TRP 696 HA -0.00 0.08 0.72 -0.75 4.62 4.67 2wofA1 TRP 696 HB2 0.01 -0.07 -0.25 -0.04 3.23 2.88 2wofA1 TRP 696 HB3 -0.00 0.11 0.07 -0.04 3.23 3.37 2wofA1 TRP 696 HD1 -0.01 0.01 -0.18 -0.04 7.22 7.00 2wofA1 TRP 696 HE1 0.00 -0.00 -0.09 -0.04 10.20 10.07 2wofA1 TRP 696 HE3 0.00 0.01 -0.08 -0.04 7.59 7.48 2wofA1 TRP 696 HZ2 -0.01 0.04 -0.03 -0.04 7.44 7.40 2wofA1 TRP 696 HZ3 0.01 0.11 -0.08 -0.04 7.13 7.13 2wofA1 TRP 696 HH2 0.07 0.06 -0.25 -0.04 7.19 7.03 2wofA1 PRO 697 HA -2.02 0.03 0.33 -0.51 4.44 2.27 2wofA1 PRO 697 HB2 -0.50 0.02 -0.10 -0.04 2.28 1.66 2wofA1 PRO 697 HB3 -0.85 0.02 0.04 -0.04 2.02 1.19 2wofA1 PRO 697 HG2 -0.19 -0.02 -0.09 -0.04 2.03 1.69 2wofA1 PRO 697 HG3 -0.21 0.11 -0.05 -0.04 2.03 1.84 2wofA1 PRO 697 HD2 -0.14 0.08 0.13 -0.04 3.68 3.71 2wofA1 PRO 697 HD3 -0.19 0.08 0.35 -0.04 3.65 3.85 2wofA1 ILE 698 H -0.17 0.21 -0.18 -0.55 8.25 7.56 2wofA1 ILE 698 HA -0.25 0.24 0.74 -0.75 4.18 4.16 2wofA1 ILE 698 HB -0.19 -0.03 -0.14 -0.04 1.89 1.49 2wofA1 ILE 698 HG12 -0.19 -0.01 -0.11 -0.04 1.49 1.14 2wofA1 ILE 698 HG13 -0.35 0.13 0.06 -0.04 1.21 1.01 2wofA1 ILE 698 HG23 -0.07 -0.00 -0.09 -0.04 0.93 0.73 2wofA1 ILE 698 HD13 -0.31 -0.02 -0.04 -0.04 0.88 0.47 2wofA1 MET 699 H -0.16 0.62 0.24 -0.55 8.47 8.62 2wofA1 MET 699 HA -0.01 0.00 0.59 -0.75 4.52 4.35 2wofA1 MET 699 HB2 0.04 0.00 -0.04 -0.04 2.15 2.11 2wofA1 MET 699 HB3 -0.10 0.00 -0.04 -0.04 2.03 1.85 2wofA1 MET 699 HG2 -0.10 0.00 -0.33 -0.04 2.63 2.16 2wofA1 MET 699 HG3 0.03 -0.07 -0.01 -0.04 2.56 2.47 2wofA1 MET 699 HE3 -0.18 -0.03 -0.22 -0.04 2.10 1.63 2wofA1 PRO 700 HA -0.07 -0.02 0.48 -0.51 4.44 4.33 2wofA1 PRO 700 HB2 -0.05 -0.00 0.03 -0.04 2.28 2.22 2wofA1 PRO 700 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.02 2wofA1 PRO 700 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 2wofA1 PRO 700 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 2wofA1 PRO 700 HD2 0.00 -0.01 0.24 -0.04 3.68 3.87 2wofA1 PRO 700 HD3 -0.02 0.53 0.45 -0.04 3.65 4.57 2wofA1 THR 701 H -0.10 0.02 0.16 -0.55 8.28 7.81 2wofA1 THR 701 HA -0.31 0.31 0.29 -0.75 4.39 3.92 2wofA1 THR 701 HB -0.06 -0.06 0.07 -0.04 4.32 4.22 2wofA1 THR 701 HG23 -0.77 -0.01 -0.25 -0.04 1.22 0.14 2wofA1 GLU 702 H -0.42 0.60 0.41 -0.55 8.60 8.65 2wofA1 GLU 702 HA -0.20 0.14 0.95 -0.75 4.29 4.44 2wofA1 GLU 702 HB2 -0.47 -0.04 0.10 -0.04 2.09 1.64 2wofA1 GLU 702 HB3 -0.48 -0.11 0.00 -0.04 1.99 1.36 2wofA1 GLU 702 HG2 -0.38 0.30 -0.15 -0.04 2.34 2.08 2wofA1 GLU 702 HG3 -0.94 -0.05 -0.04 -0.04 2.34 1.27 2wofA1 TRP 703 H 0.06 0.12 0.21 -0.55 7.97 7.82 2wofA1 TRP 703 HA -0.21 0.41 1.15 -0.75 4.62 5.21 2wofA1 TRP 703 HB2 -0.12 -0.06 -0.00 -0.04 3.23 3.01 2wofA1 TRP 703 HB3 -0.35 0.07 -0.13 -0.04 3.23 2.78 2wofA1 TRP 703 HD1 -0.07 0.04 -0.15 -0.04 7.22 7.00 2wofA1 TRP 703 HE1 -0.06 0.02 -0.16 -0.04 10.20 9.96 2wofA1 TRP 703 HE3 -0.20 0.06 -0.29 -0.04 7.59 7.11 2wofA1 TRP 703 HZ2 -0.05 0.03 -0.14 -0.04 7.44 7.24 2wofA1 TRP 703 HZ3 -0.14 0.02 -0.38 -0.04 7.13 6.60 2wofA1 TRP 703 HH2 -0.05 0.00 -0.21 -0.04 7.19 6.90 2wofA1 VAL 704 H -0.06 0.59 0.41 -0.55 8.24 8.64 2wofA1 VAL 704 HA -0.13 0.20 0.91 -0.75 4.13 4.36 2wofA1 VAL 704 HB 0.15 0.10 0.18 -0.04 2.12 2.51 2wofA1 VAL 704 HG13 0.15 -0.01 -0.11 -0.04 0.97 0.96 2wofA1 VAL 704 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 2wofA1 HIS 705 H -0.07 0.59 0.23 -0.55 8.41 8.62 2wofA1 HIS 705 HA -0.04 0.16 1.01 -0.75 4.63 5.00 2wofA1 HIS 705 HB2 -0.10 -0.02 -0.30 -0.04 3.26 2.80 2wofA1 HIS 705 HB3 -0.09 0.03 -0.08 -0.04 3.20 3.02 2wofA1 HIS 705 HD2 -0.05 -0.08 -0.44 -0.04 6.97 6.36 2wofA1 HIS 705 HE1 -0.27 -0.00 -0.19 -0.04 7.75 7.24 2wofA1 THR 706 H -0.06 0.40 0.29 -0.55 8.28 8.36 2wofA1 THR 706 HA -0.02 0.09 0.70 -0.75 4.39 4.41 2wofA1 THR 706 HB -0.07 0.07 0.21 -0.04 4.32 4.49 2wofA1 THR 706 HG23 0.07 0.05 -0.16 -0.04 1.22 1.13 2wofA1 LEU 707 H -0.08 0.66 0.33 -0.55 8.37 8.74 2wofA1 LEU 707 HA -0.11 0.18 1.00 -0.75 4.35 4.66 2wofA1 LEU 707 HB2 -0.05 -0.07 -0.35 -0.04 1.64 1.13 2wofA1 LEU 707 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.51 2wofA1 LEU 707 HG -0.11 -0.00 -0.08 -0.04 1.64 1.41 2wofA1 LEU 707 HD13 -0.09 -0.00 -0.03 -0.04 0.93 0.76 2wofA1 LEU 707 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 2wofA1 LEU 708 H -0.06 0.74 0.35 -0.55 8.37 8.85 2wofA1 LEU 708 HA 0.08 0.36 0.91 -0.75 4.35 4.95 2wofA1 LEU 708 HB2 0.06 -0.06 0.24 -0.04 1.64 1.83 2wofA1 LEU 708 HB3 0.16 -0.00 0.05 -0.04 1.64 1.81 2wofA1 LEU 708 HG -0.09 -0.03 -0.26 -0.04 1.64 1.23 2wofA1 LEU 708 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.70 2wofA1 LEU 708 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.84 2wofA1 LYS 709 H 0.09 0.55 0.23 -0.55 8.42 8.73 2wofA1 LYS 709 HA -0.02 0.19 1.06 -0.75 4.32 4.79 2wofA1 LYS 709 HB2 0.09 -0.05 0.05 -0.04 1.87 1.92 2wofA1 LYS 709 HB3 -0.00 0.08 0.03 -0.04 1.79 1.85 2wofA1 LYS 709 HG2 -0.04 -0.00 -0.14 -0.04 1.46 1.24 2wofA1 LYS 709 HG3 0.02 -0.03 -0.23 -0.04 1.46 1.18 2wofA1 LYS 709 HD2 0.03 0.01 -0.08 -0.04 1.69 1.60 2wofA1 LYS 709 HD3 0.11 0.00 -0.07 -0.04 1.68 1.68 2wofA1 LYS 709 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 2wofA1 LYS 709 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2wofA1 PRO 710 HA -1.25 0.15 0.69 -0.51 4.44 3.52 2wofA1 PRO 710 HB2 -0.11 -0.14 0.03 -0.04 2.28 2.02 2wofA1 PRO 710 HB3 -0.60 0.10 0.11 -0.04 2.02 1.58 2wofA1 PRO 710 HG2 -0.04 -0.03 0.12 -0.04 2.03 2.03 2wofA1 PRO 710 HG3 0.06 0.19 0.12 -0.04 2.03 2.36 2wofA1 PRO 710 HD2 -0.07 0.02 0.15 -0.04 3.68 3.73 2wofA1 PRO 710 HD3 -0.07 0.29 -0.31 -0.04 3.65 3.52 2wofA1 TRP 711 H -0.02 0.91 0.32 -0.55 7.97 8.63 2wofA1 TRP 711 HA -0.06 0.13 0.85 -0.75 4.62 4.78 2wofA1 TRP 711 HB2 -0.06 0.02 -0.18 -0.04 3.23 2.97 2wofA1 TRP 711 HB3 -0.03 -0.02 -0.10 -0.04 3.23 3.04 2wofA1 TRP 711 HD1 -0.00 0.06 -0.28 -0.04 7.22 6.96 2wofA1 TRP 711 HE1 -0.00 -0.01 -0.14 -0.04 10.20 10.01 2wofA1 TRP 711 HE3 -0.02 0.02 -0.09 -0.04 7.59 7.45 2wofA1 TRP 711 HZ2 -0.00 -0.02 -0.09 -0.04 7.44 7.29 2wofA1 TRP 711 HZ3 0.00 0.02 -0.07 -0.04 7.13 7.05 2wofA1 TRP 711 HH2 0.00 0.00 -0.07 -0.04 7.19 7.08 2wofA1 ASN 712 H -0.24 0.17 0.02 -0.55 8.53 7.94 2wofA1 ASN 712 HA -0.08 0.07 0.27 -0.75 4.76 4.27 2wofA1 ASN 712 HB2 0.17 0.30 -0.02 -0.04 2.88 3.29 2wofA1 ASN 712 HB3 0.02 -0.07 0.11 -0.04 2.79 2.80 2wofA1 ASN 712 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.88 2wofA1 ASN 712 HD22 0.28 0.09 -0.14 -0.04 7.74 7.93 2wofA1 PHE 713 H 0.06 -0.01 -0.43 -0.55 8.34 7.42 2wofA1 PHE 713 HA -0.16 0.07 0.59 -0.75 4.62 4.36 2wofA1 PHE 713 HB2 -0.24 0.14 0.12 -0.04 3.15 3.12 2wofA1 PHE 713 HB3 -0.57 -0.04 0.03 -0.04 3.06 2.44 2wofA1 PHE 713 HD2 -0.87 -0.02 -0.19 -0.04 7.28 6.16 2wofA1 PHE 713 HE2 -0.11 -0.02 -0.09 -0.04 7.38 7.12 2wofA1 PHE 713 HZ -0.01 0.09 -0.08 -0.04 7.32 7.27 2wofA1 PHE 714 H 0.09 -0.02 -0.10 -0.55 8.34 7.75 2wofA1 PHE 714 HA -0.04 0.25 0.78 -0.75 4.62 4.85 2wofA1 PHE 714 HB2 -0.06 -0.00 -0.02 -0.04 3.15 3.03 2wofA1 PHE 714 HB3 -0.04 -0.08 0.15 -0.04 3.06 3.04 2wofA1 PHE 714 HD2 -0.06 -0.03 0.00 -0.04 7.28 7.15 2wofA1 PHE 714 HE2 -0.24 0.03 -0.03 -0.04 7.38 7.09 2wofA1 PHE 714 HZ -1.73 0.02 -0.08 -0.04 7.32 5.49 2wofA1 ASP 715 H 0.14 0.19 0.15 -0.55 8.40 8.34 2wofA1 ASP 715 HA 0.00 0.14 0.63 -0.75 4.63 4.64 2wofA1 ASP 715 HB2 0.02 0.06 -0.00 -0.04 2.71 2.75 2wofA1 ASP 715 HB3 -0.01 0.01 0.12 -0.04 2.70 2.78 2wofA1 GLU 716 H 0.05 0.18 0.03 -0.55 8.60 8.31 2wofA1 GLU 716 HA -0.05 0.08 0.36 -0.75 4.29 3.93 2wofA1 GLU 716 HB2 -0.05 -0.04 0.12 -0.04 2.09 2.07 2wofA1 GLU 716 HB3 -0.03 0.16 -0.06 -0.04 1.99 2.02 2wofA1 GLU 716 HG2 -0.01 -0.16 -0.18 -0.04 2.34 1.95 2wofA1 GLU 716 HG3 -0.05 0.24 -0.38 -0.04 2.34 2.11 2wofA1 THR 717 H -0.08 0.13 0.09 -0.55 8.28 7.87 2wofA1 THR 717 HA -0.09 0.11 0.45 -0.75 4.39 4.11 2wofA1 THR 717 HB -0.10 -0.02 0.11 -0.04 4.32 4.26 2wofA1 THR 717 HG23 -0.08 -0.03 -0.03 -0.04 1.22 1.03 2wofA1 PRO 718 HA -0.27 0.17 0.38 -0.51 4.44 4.20 2wofA1 PRO 718 HB2 -0.39 0.02 0.04 -0.04 2.28 1.92 2wofA1 PRO 718 HB3 -1.21 0.02 0.12 -0.04 2.02 0.91 2wofA1 PRO 718 HG2 -0.34 0.29 0.19 -0.04 2.03 2.13 2wofA1 PRO 718 HG3 -0.57 0.00 0.10 -0.04 2.03 1.52 2wofA1 PRO 718 HD2 -0.10 0.07 0.27 -0.04 3.68 3.87 2wofA1 PRO 718 HD3 -0.13 0.10 0.22 -0.04 3.65 3.80 2wofA1 THR 719 H -0.01 0.05 -0.28 -0.55 8.28 7.49 2wofA1 THR 719 HA -0.02 0.21 0.64 -0.75 4.39 4.46 2wofA1 THR 719 HB 0.05 0.03 0.03 -0.04 4.32 4.39 2wofA1 THR 719 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 2wofA1 LEU 720 H -0.00 0.24 -0.32 -0.55 8.37 7.75 2wofA1 LEU 720 HA 0.11 0.00 0.27 -0.75 4.35 3.98 2wofA1 LEU 720 HB2 -0.03 0.11 0.04 -0.04 1.64 1.72 2wofA1 LEU 720 HB3 -0.01 0.07 -0.06 -0.04 1.64 1.59 2wofA1 LEU 720 HG -0.09 -0.11 -0.02 -0.04 1.64 1.37 2wofA1 LEU 720 HD13 -0.08 -0.00 -0.01 -0.04 0.93 0.80 2wofA1 LEU 720 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.79 2wofA1 GLY 721 H -0.02 0.03 -0.43 -0.55 8.43 7.47 2wofA1 GLY 721 HA2 -0.02 -0.03 0.23 -0.51 4.01 3.68 2wofA1 GLY 721 HA3 -0.01 0.24 0.79 -0.51 4.01 4.52 2wofA1 ALA 722 H -0.02 0.08 0.10 -0.55 8.40 8.01 2wofA1 ALA 722 HA -0.01 0.01 0.54 -0.75 4.34 4.12 2wofA1 ALA 722 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2wofA1 LEU 723 H -0.01 0.05 0.15 -0.55 8.37 8.01 2wofA1 LEU 723 HA -0.01 0.04 0.52 -0.75 4.35 4.15 2wofA1 LEU 723 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 2wofA1 LEU 723 HB3 -0.01 0.09 -0.01 -0.04 1.64 1.66 2wofA1 LEU 723 HG -0.01 -0.02 0.04 -0.04 1.64 1.62 2wofA1 LEU 723 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2wofA1 LEU 723 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 2wofA1 LYS 724 H -0.01 0.03 0.06 -0.55 8.42 7.94 2wofA1 LYS 724 HA -0.01 0.03 0.43 -0.75 4.32 4.02 2wofA1 LYS 724 HB2 -0.01 -0.07 0.11 -0.04 1.87 1.86 2wofA1 LYS 724 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.78 2wofA1 LYS 724 HG2 -0.01 0.01 0.01 -0.04 1.46 1.44 2wofA1 LYS 724 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.43 2wofA1 LYS 724 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 2wofA1 LYS 724 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 2wofA1 LYS 724 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 2wofA1 LYS 724 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94