============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. TRP 4 1.040 26.617 19.093 64.772 -99.200 -91.000 TRP6 4 1.020 26.477 17.565 62.972 -99.200 -91.000 TRP 8 1.040 36.775 21.874 60.280 -99.200 -91.000 TRP6 8 1.020 37.201 21.060 58.103 -99.200 -91.000 HIS 23 0.900 21.803 11.278 60.529 -99.200 -91.000 PHE 39 1.000 36.626 21.406 52.135 -99.200 -91.000 HIS 58 0.900 31.924 30.916 62.366 -99.200 -91.000 HIS 62 0.900 28.291 27.578 63.235 -99.200 -91.000 TYR 93 0.840 33.473 34.200 45.432 -99.200 -91.000 PHE 100 1.000 25.214 38.370 54.534 -99.200 -91.000 HIS 106 0.900 16.983 29.751 50.930 -99.200 -91.000 TYR 124 0.840 28.961 29.369 35.088 -99.200 -91.000 TYR 138 0.840 13.950 29.417 46.597 -99.200 -91.000 TYR 146 0.840 13.247 36.330 31.600 -99.200 -91.000 TYR 153 0.840 23.865 41.538 35.876 -99.200 -91.000 PHE 172 1.000 19.654 39.129 32.669 -99.200 -91.000 HIS 197 0.900 9.561 32.312 33.389 -99.200 -91.000 TRP 200 1.040 8.475 34.743 27.124 -99.200 -91.000 TRP6 200 1.020 7.874 36.406 25.552 -99.200 -91.000 TRP 214 1.040 23.180 48.891 14.504 -99.200 -91.000 TRP6 214 1.020 22.470 48.248 12.350 -99.200 -91.000 TYR 221 0.840 33.397 47.687 8.862 -99.200 -91.000 HIS 226 0.900 20.197 48.939 3.336 -99.200 -91.000 PHE 235 1.000 21.530 40.498 11.037 -99.200 -91.000 TYR 240 0.840 14.988 27.297 10.216 -99.200 -91.000 TRP 246 1.040 7.573 30.179 21.508 -99.200 -91.000 TRP6 246 1.020 7.902 31.891 23.116 -99.200 -91.000 TYR 250 0.840 16.670 24.272 33.507 -99.200 -91.000 PHE 258 1.000 22.824 35.062 12.398 -99.200 -91.000 HIS 260 0.900 21.422 40.873 2.834 -99.200 -91.000 PHE 279 1.000 26.617 47.342 8.935 -99.200 -91.000 TYR 280 0.840 22.635 44.524 6.760 -99.200 -91.000 HIS 289 0.900 34.525 36.812 18.988 -99.200 -91.000 PHE 291 1.000 24.023 34.855 20.447 -99.200 -91.000 TYR 301 0.840 21.587 31.370 25.000 -99.200 -91.000 PHE 323 1.000 14.310 31.856 4.117 -99.200 -91.000 TYR 326 0.840 17.959 26.735 -0.079 -99.200 -91.000 TRP 332 1.040 17.308 18.658 -0.266 -99.200 -91.000 TRP6 332 1.020 17.146 17.582 -2.356 -99.200 -91.000 TRP 334 1.040 16.321 17.530 4.170 -99.200 -91.000 TRP6 334 1.020 17.662 19.167 5.251 -99.200 -91.000 HIS 336 0.900 9.694 23.247 1.217 -99.200 -91.000 TYR 346 0.840 17.143 42.507 16.288 -99.200 -91.000 HIS 354 0.900 11.151 39.819 1.622 -99.200 -91.000 PHE 355 1.000 10.677 33.460 8.503 -99.200 -91.000 HIS 386 0.900 22.461 7.517 10.611 -99.200 -91.000 HIS 391 0.900 22.876 0.331 25.124 -99.200 -91.000 PHE 395 1.000 10.300 6.905 25.527 -99.200 -91.000 PHE 409 1.000 10.470 14.139 11.569 -99.200 -91.000 TYR 413 0.840 1.713 13.635 6.992 -99.200 -91.000 TYR 418 0.840 -4.584 17.392 5.557 -99.200 -91.000 HIS 420 0.900 -3.264 24.790 -2.067 -99.200 -91.000 TRP 428 1.040 -0.343 30.610 17.116 -99.200 -91.000 TRP6 428 1.020 0.747 32.518 18.000 -99.200 -91.000 TYR 456 0.840 5.866 19.327 22.838 -99.200 -91.000 HIS 464 0.900 12.353 21.768 30.503 -99.200 -91.000 HIS 465 0.900 13.072 14.507 37.572 -99.200 -91.000 HIS 474 0.900 19.597 6.465 28.612 -99.200 -91.000 PHE 480 1.000 7.589 9.549 30.993 -99.200 -91.000 TRP 491 1.040 5.088 7.015 12.809 -99.200 -91.000 TRP6 491 1.020 6.141 9.079 12.348 -99.200 -91.000 TRP 494 1.040 -2.796 11.730 12.205 -99.200 -91.000 TRP6 494 1.020 -4.453 12.672 10.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k7dA1 SER 449 HA 0.30 0.04 0.21 -0.75 4.49 4.29 3k7dA1 GLU 450 H 0.04 0.23 0.11 -0.55 8.60 8.43 3k7dA1 GLU 450 HA 0.03 0.06 0.46 -0.75 4.29 4.09 3k7dA1 GLU 450 HB2 -0.01 0.01 0.02 -0.04 2.09 2.07 3k7dA1 GLU 450 HB3 0.01 0.02 0.10 -0.04 1.99 2.07 3k7dA1 GLU 450 HG2 0.02 0.02 0.09 -0.04 2.34 2.43 3k7dA1 GLU 450 HG3 0.02 0.03 0.15 -0.04 2.34 2.50 3k7dA1 GLN 451 H -0.06 0.22 -0.27 -0.55 8.47 7.81 3k7dA1 GLN 451 HA -0.10 0.05 0.33 -0.75 4.36 3.89 3k7dA1 GLN 451 HB2 -0.31 0.07 0.03 -0.04 2.15 1.91 3k7dA1 GLN 451 HB3 -0.36 -0.02 -0.01 -0.04 2.02 1.59 3k7dA1 GLN 451 HG2 -0.12 0.01 0.01 -0.04 2.40 2.26 3k7dA1 GLN 451 HG3 -0.09 -0.03 -0.00 -0.04 2.39 2.22 3k7dA1 GLN 451 HE21 -0.07 0.03 0.02 -0.04 6.97 6.91 3k7dA1 GLN 451 HE22 -0.07 -0.00 0.01 -0.04 7.69 7.59 3k7dA1 TRP 452 H 0.03 0.30 -0.30 -0.55 7.97 7.45 3k7dA1 TRP 452 HA 0.02 0.07 0.56 -0.75 4.62 4.52 3k7dA1 TRP 452 HB2 -0.06 0.12 0.12 -0.04 3.23 3.37 3k7dA1 TRP 452 HB3 -0.05 0.13 0.06 -0.04 3.23 3.33 3k7dA1 TRP 452 HD1 -0.02 0.02 0.03 -0.04 7.22 7.21 3k7dA1 TRP 452 HE1 -0.01 0.02 -0.00 -0.04 10.20 10.17 3k7dA1 TRP 452 HE3 0.02 -0.04 -0.11 -0.04 7.59 7.42 3k7dA1 TRP 452 HZ2 0.00 0.04 0.00 -0.04 7.44 7.44 3k7dA1 TRP 452 HZ3 0.04 0.00 -0.21 -0.04 7.13 6.93 3k7dA1 TRP 452 HH2 0.06 0.10 -0.23 -0.04 7.19 7.09 3k7dA1 ARG 453 H 0.14 0.42 -0.09 -0.55 8.46 8.37 3k7dA1 ARG 453 HA 0.16 0.06 0.45 -0.75 4.34 4.26 3k7dA1 ARG 453 HB2 0.06 0.14 0.23 -0.04 1.90 2.29 3k7dA1 ARG 453 HB3 0.08 -0.03 0.08 -0.04 1.80 1.89 3k7dA1 ARG 453 HG2 0.02 0.05 0.06 -0.04 1.67 1.76 3k7dA1 ARG 453 HG3 0.03 0.06 0.02 -0.04 1.67 1.74 3k7dA1 ARG 453 HD2 0.04 -0.00 0.02 -0.04 3.22 3.23 3k7dA1 ARG 453 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 3k7dA1 GLU 454 H 0.05 0.48 -0.16 -0.55 8.60 8.42 3k7dA1 GLU 454 HA 0.03 -0.04 0.30 -0.75 4.29 3.83 3k7dA1 GLU 454 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 3k7dA1 GLU 454 HB3 -0.02 -0.01 -0.07 -0.04 1.99 1.85 3k7dA1 GLU 454 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 3k7dA1 GLU 454 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 3k7dA1 LEU 455 H 0.09 0.37 -0.39 -0.55 8.37 7.89 3k7dA1 LEU 455 HA 0.06 -0.01 0.33 -0.75 4.35 3.98 3k7dA1 LEU 455 HB2 0.01 0.03 0.11 -0.04 1.64 1.74 3k7dA1 LEU 455 HB3 0.28 0.14 0.10 -0.04 1.64 2.12 3k7dA1 LEU 455 HG 0.20 0.01 -0.13 -0.04 1.64 1.68 3k7dA1 LEU 455 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 3k7dA1 LEU 455 HD23 0.34 -0.01 -0.10 -0.04 0.89 1.08 3k7dA1 TRP 456 H 0.35 0.40 -0.22 -0.55 7.97 7.94 3k7dA1 TRP 456 HA 0.08 0.06 0.53 -0.75 4.62 4.53 3k7dA1 TRP 456 HB2 0.09 -0.04 -0.05 -0.04 3.23 3.19 3k7dA1 TRP 456 HB3 0.06 0.14 0.15 -0.04 3.23 3.54 3k7dA1 TRP 456 HD1 0.04 0.06 0.02 -0.04 7.22 7.30 3k7dA1 TRP 456 HE1 0.06 -0.04 -0.10 -0.04 10.20 10.07 3k7dA1 TRP 456 HE3 0.12 0.02 0.02 -0.04 7.59 7.72 3k7dA1 TRP 456 HZ2 0.05 -0.02 -0.08 -0.04 7.44 7.35 3k7dA1 TRP 456 HZ3 0.29 0.04 0.02 -0.04 7.13 7.44 3k7dA1 TRP 456 HH2 0.02 -0.01 -0.09 -0.04 7.19 7.07 3k7dA1 GLN 457 H 0.10 0.51 0.04 -0.55 8.47 8.57 3k7dA1 GLN 457 HA -0.32 0.06 0.32 -0.75 4.36 3.66 3k7dA1 GLN 457 HB2 -0.01 -0.06 0.10 -0.04 2.15 2.13 3k7dA1 GLN 457 HB3 -0.06 -0.04 -0.01 -0.04 2.02 1.87 3k7dA1 GLN 457 HG2 0.00 -0.01 0.02 -0.04 2.40 2.36 3k7dA1 GLN 457 HG3 0.11 0.18 0.06 -0.04 2.39 2.70 3k7dA1 GLN 457 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.91 3k7dA1 GLN 457 HE22 0.07 0.04 -0.01 -0.04 7.69 7.75 3k7dA1 ASP 458 H -0.03 0.53 0.02 -0.55 8.40 8.37 3k7dA1 ASP 458 HA -0.08 0.09 0.69 -0.75 4.63 4.57 3k7dA1 ASP 458 HB2 -0.02 0.07 0.06 -0.04 2.71 2.77 3k7dA1 ASP 458 HB3 -0.03 -0.09 0.15 -0.04 2.70 2.69 3k7dA1 ALA 459 H -0.16 0.40 -0.97 -0.55 8.40 7.12 3k7dA1 ALA 459 HA 0.02 0.14 0.29 -0.75 4.34 4.03 3k7dA1 ALA 459 HB3 -0.12 0.02 0.04 -0.04 1.41 1.31 3k7dA1 LEU 460 H -0.11 0.15 -0.23 -0.55 8.37 7.64 3k7dA1 LEU 460 HA -0.03 0.08 0.35 -0.75 4.35 3.99 3k7dA1 LEU 460 HB2 -0.07 -0.02 -0.02 -0.04 1.64 1.50 3k7dA1 LEU 460 HB3 -0.05 0.01 0.04 -0.04 1.64 1.60 3k7dA1 LEU 460 HG -0.14 0.02 0.04 -0.04 1.64 1.52 3k7dA1 LEU 460 HD13 -0.08 -0.00 -0.01 -0.04 0.93 0.80 3k7dA1 LEU 460 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 3k7dA1 GLN 461 H -0.04 0.27 -0.31 -0.55 8.47 7.84 3k7dA1 GLN 461 HA -0.02 0.05 0.47 -0.75 4.36 4.11 3k7dA1 GLN 461 HB2 -0.03 0.09 0.06 -0.04 2.15 2.23 3k7dA1 GLN 461 HB3 -0.02 -0.07 0.04 -0.04 2.02 1.94 3k7dA1 GLN 461 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.31 3k7dA1 GLN 461 HG3 -0.04 -0.02 0.04 -0.04 2.39 2.32 3k7dA1 GLN 461 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 3k7dA1 GLN 461 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.62 3k7dA1 GLU 462 H -0.01 0.42 -0.32 -0.55 8.60 8.15 3k7dA1 GLU 462 HA 0.01 0.07 0.27 -0.75 4.29 3.89 3k7dA1 GLU 462 HB2 -0.00 0.10 -0.15 -0.04 2.09 2.00 3k7dA1 GLU 462 HB3 0.01 -0.10 0.09 -0.04 1.99 1.94 3k7dA1 GLU 462 HG2 0.02 0.13 -0.03 -0.04 2.34 2.42 3k7dA1 GLU 462 HG3 0.00 0.14 -0.20 -0.04 2.34 2.23 3k7dA1 ASP 463 H -0.01 0.11 -0.21 -0.55 8.40 7.74 3k7dA1 ASP 463 HA -0.01 0.08 0.40 -0.75 4.63 4.34 3k7dA1 ASP 463 HB2 -0.02 0.06 -0.01 -0.04 2.71 2.69 3k7dA1 ASP 463 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.66 3k7dA1 ASP 464 H -0.01 0.19 0.22 -0.55 8.40 8.24 3k7dA1 ASP 464 HA -0.01 0.11 0.27 -0.75 4.63 4.24 3k7dA1 ASP 464 HB2 -0.01 0.04 0.16 -0.04 2.71 2.86 3k7dA1 ASP 464 HB3 -0.01 -0.02 -0.06 -0.04 2.70 2.57 3k7dA1 THR 465 H -0.02 0.03 -0.45 -0.55 8.28 7.29 3k7dA1 THR 465 HA -0.03 0.21 0.24 -0.75 4.39 4.06 3k7dA1 THR 465 HB -0.03 0.01 0.10 -0.04 4.32 4.36 3k7dA1 THR 465 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.08 3k7dA1 THR 466 H -0.04 0.30 -0.52 -0.55 8.28 7.47 3k7dA1 THR 466 HA -0.08 0.09 0.39 -0.75 4.39 4.04 3k7dA1 THR 466 HB -0.06 0.08 0.01 -0.04 4.32 4.30 3k7dA1 THR 466 HG23 -0.07 -0.04 -0.09 -0.04 1.22 0.98 3k7dA1 PRO 467 HA -0.05 0.11 0.36 -0.51 4.44 4.36 3k7dA1 PRO 467 HB2 -0.11 0.01 0.04 -0.04 2.28 2.17 3k7dA1 PRO 467 HB3 -0.05 0.04 0.10 -0.04 2.02 2.07 3k7dA1 PRO 467 HG2 -0.08 0.00 0.09 -0.04 2.03 2.00 3k7dA1 PRO 467 HG3 -0.06 0.10 0.12 -0.04 2.03 2.15 3k7dA1 PRO 467 HD2 -0.14 0.02 0.19 -0.04 3.68 3.71 3k7dA1 PRO 467 HD3 -0.08 0.22 0.28 -0.04 3.65 4.03 3k7dA1 VAL 468 H -0.25 0.09 -0.29 -0.55 8.24 7.23 3k7dA1 VAL 468 HA -0.15 0.07 0.14 -0.75 4.13 3.43 3k7dA1 VAL 468 HB -1.26 0.07 -0.01 -0.04 2.12 0.88 3k7dA1 VAL 468 HG13 -1.01 -0.02 -0.09 -0.04 0.97 -0.19 3k7dA1 VAL 468 HG23 -0.58 0.01 -0.23 -0.04 0.95 0.10 3k7dA1 LEU 469 H -0.07 0.35 -0.57 -0.55 8.37 7.53 3k7dA1 LEU 469 HA 0.04 0.27 0.97 -0.75 4.35 4.88 3k7dA1 LEU 469 HB2 -0.04 0.12 -0.01 -0.04 1.64 1.68 3k7dA1 LEU 469 HB3 -0.05 -0.07 0.13 -0.04 1.64 1.61 3k7dA1 LEU 469 HG -0.01 -0.10 -0.21 -0.04 1.64 1.27 3k7dA1 LEU 469 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 3k7dA1 LEU 469 HD23 0.14 0.04 -0.09 -0.04 0.89 0.94 3k7dA1 ALA 470 H 0.03 0.59 -0.13 -0.55 8.40 8.34 3k7dA1 ALA 470 HA -0.03 0.08 0.32 -0.75 4.34 3.97 3k7dA1 ALA 470 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 3k7dA1 HIS 471 H 0.19 0.15 -0.36 -0.55 8.41 7.84 3k7dA1 HIS 471 HA 0.01 0.04 0.38 -0.75 4.63 4.31 3k7dA1 HIS 471 HB2 0.03 -0.05 0.06 -0.04 3.26 3.26 3k7dA1 HIS 471 HB3 0.03 -0.04 0.06 -0.04 3.20 3.21 3k7dA1 HIS 471 HD2 0.04 -0.13 -0.20 -0.04 6.97 6.63 3k7dA1 HIS 471 HE1 0.16 0.19 0.17 -0.04 7.75 8.21 3k7dA1 LEU 472 H -0.41 0.31 -0.31 -0.55 8.37 7.41 3k7dA1 LEU 472 HA -0.11 0.05 0.58 -0.75 4.35 4.12 3k7dA1 LEU 472 HB2 -0.18 0.14 0.01 -0.04 1.64 1.56 3k7dA1 LEU 472 HB3 -0.11 -0.21 0.06 -0.04 1.64 1.34 3k7dA1 LEU 472 HG -0.95 0.03 0.01 -0.04 1.64 0.70 3k7dA1 LEU 472 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 3k7dA1 LEU 472 HD23 -0.07 0.02 0.01 -0.04 0.89 0.80 3k7dA1 SER 473 H -0.04 0.05 0.19 -0.55 8.46 8.12 3k7dA1 SER 473 HA -0.02 0.20 0.60 -0.75 4.49 4.52 3k7dA1 SER 473 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 3k7dA1 SER 473 HB3 -0.01 0.13 0.17 -0.04 3.93 4.19 3k7dA1 GLU 474 H -0.01 0.19 0.18 -0.55 8.60 8.41 3k7dA1 GLU 474 HA -0.02 0.17 0.41 -0.75 4.29 4.10 3k7dA1 GLU 474 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.11 3k7dA1 GLU 474 HB3 -0.01 0.07 0.09 -0.04 1.99 2.09 3k7dA1 GLU 474 HG2 -0.01 -0.02 0.21 -0.04 2.34 2.48 3k7dA1 GLU 474 HG3 -0.01 0.00 0.12 -0.04 2.34 2.41 3k7dA1 ASP 475 H -0.01 0.09 -0.11 -0.55 8.40 7.83 3k7dA1 ASP 475 HA -0.00 0.10 0.29 -0.75 4.63 4.26 3k7dA1 ASP 475 HB2 -0.00 -0.04 0.06 -0.04 2.71 2.68 3k7dA1 ASP 475 HB3 -0.00 0.06 -0.02 -0.04 2.70 2.69 3k7dA1 ASP 476 H -0.01 0.03 -0.28 -0.55 8.40 7.59 3k7dA1 ASP 476 HA -0.00 0.04 0.49 -0.75 4.63 4.40 3k7dA1 ASP 476 HB2 -0.03 -0.04 0.18 -0.04 2.71 2.78 3k7dA1 ASP 476 HB3 -0.02 0.05 0.05 -0.04 2.70 2.74 3k7dA1 ARG 477 H -0.03 0.72 -0.13 -0.55 8.46 8.47 3k7dA1 ARG 477 HA -0.02 0.03 0.43 -0.75 4.34 4.02 3k7dA1 ARG 477 HB2 -0.06 0.11 0.01 -0.04 1.90 1.92 3k7dA1 ARG 477 HB3 -0.03 0.05 0.10 -0.04 1.80 1.88 3k7dA1 ARG 477 HG2 -0.02 -0.05 -0.22 -0.04 1.67 1.35 3k7dA1 ARG 477 HG3 -0.02 -0.07 -0.03 -0.04 1.67 1.51 3k7dA1 ARG 477 HD2 -0.03 0.21 0.02 -0.04 3.22 3.39 3k7dA1 ARG 477 HD3 -0.04 0.06 -0.13 -0.04 3.22 3.07 3k7dA1 LYS 478 H -0.01 0.67 -0.02 -0.55 8.42 8.50 3k7dA1 LYS 478 HA 0.00 0.02 0.41 -0.75 4.32 4.00 3k7dA1 LYS 478 HB2 -0.00 0.10 0.13 -0.04 1.87 2.05 3k7dA1 LYS 478 HB3 0.00 0.10 0.13 -0.04 1.79 1.98 3k7dA1 LYS 478 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 3k7dA1 LYS 478 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 3k7dA1 LYS 478 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 3k7dA1 LYS 478 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 3k7dA1 LYS 478 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 3k7dA1 LYS 478 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 3k7dA1 GLN 479 H 0.00 0.49 -0.22 -0.55 8.47 8.20 3k7dA1 GLN 479 HA 0.02 0.00 0.37 -0.75 4.36 3.99 3k7dA1 GLN 479 HB2 0.01 -0.01 0.11 -0.04 2.15 2.21 3k7dA1 GLN 479 HB3 0.01 0.04 0.23 -0.04 2.02 2.26 3k7dA1 GLN 479 HG2 0.01 -0.07 -0.04 -0.04 2.40 2.26 3k7dA1 GLN 479 HG3 0.02 0.03 -0.19 -0.04 2.39 2.21 3k7dA1 GLN 479 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 3k7dA1 GLN 479 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 3k7dA1 VAL 480 H 0.02 0.73 0.02 -0.55 8.24 8.45 3k7dA1 VAL 480 HA 0.04 -0.03 0.29 -0.75 4.13 3.67 3k7dA1 VAL 480 HB 0.03 0.12 0.19 -0.04 2.12 2.41 3k7dA1 VAL 480 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.87 3k7dA1 VAL 480 HG23 0.04 0.00 -0.07 -0.04 0.95 0.87 3k7dA1 LEU 481 H 0.03 0.59 -0.26 -0.55 8.37 8.19 3k7dA1 LEU 481 HA 0.07 0.01 0.31 -0.75 4.35 3.98 3k7dA1 LEU 481 HB2 0.02 0.11 0.10 -0.04 1.64 1.83 3k7dA1 LEU 481 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.53 3k7dA1 LEU 481 HG 0.02 0.03 -0.05 -0.04 1.64 1.60 3k7dA1 LEU 481 HD13 0.00 0.03 -0.33 -0.04 0.93 0.59 3k7dA1 LEU 481 HD23 0.03 -0.04 -0.11 -0.04 0.89 0.74 3k7dA1 THR 482 H 0.03 0.55 -0.03 -0.55 8.28 8.28 3k7dA1 THR 482 HA 0.04 0.01 0.54 -0.75 4.39 4.22 3k7dA1 THR 482 HB 0.03 0.14 0.21 -0.04 4.32 4.66 3k7dA1 THR 482 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 3k7dA1 LEU 483 H 0.06 0.63 -0.17 -0.55 8.37 8.34 3k7dA1 LEU 483 HA 0.08 -0.02 0.24 -0.75 4.35 3.90 3k7dA1 LEU 483 HB2 0.06 0.17 0.12 -0.04 1.64 1.95 3k7dA1 LEU 483 HB3 0.05 -0.04 -0.09 -0.04 1.64 1.52 3k7dA1 LEU 483 HG 0.04 0.05 -0.01 -0.04 1.64 1.68 3k7dA1 LEU 483 HD13 0.02 -0.04 -0.14 -0.04 0.93 0.73 3k7dA1 LEU 483 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 3k7dA1 ILE 484 H 0.12 0.54 -0.10 -0.55 8.25 8.25 3k7dA1 ILE 484 HA 0.28 -0.02 0.44 -0.75 4.18 4.12 3k7dA1 ILE 484 HB 0.15 0.15 0.18 -0.04 1.89 2.33 3k7dA1 ILE 484 HG12 0.21 -0.07 -0.00 -0.04 1.49 1.59 3k7dA1 ILE 484 HG13 0.14 0.02 0.05 -0.04 1.21 1.38 3k7dA1 ILE 484 HG23 0.35 -0.00 -0.10 -0.04 0.93 1.13 3k7dA1 ILE 484 HD13 0.17 -0.01 -0.09 -0.04 0.88 0.92 3k7dA1 ALA 485 H 0.10 0.63 -0.07 -0.55 8.40 8.51 3k7dA1 ALA 485 HA 0.04 -0.06 0.28 -0.75 4.34 3.85 3k7dA1 ALA 485 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 3k7dA1 ASP 486 H 0.10 0.77 -0.14 -0.55 8.40 8.58 3k7dA1 ASP 486 HA 0.06 -0.04 0.30 -0.75 4.63 4.20 3k7dA1 ASP 486 HB2 0.10 0.14 0.12 -0.04 2.71 3.04 3k7dA1 ASP 486 HB3 0.09 -0.06 -0.05 -0.04 2.70 2.64 3k7dA1 PHE 487 H 0.29 0.57 -0.17 -0.55 8.34 8.48 3k7dA1 PHE 487 HA 0.09 0.01 0.50 -0.75 4.62 4.47 3k7dA1 PHE 487 HB2 0.11 0.04 0.12 -0.04 3.15 3.38 3k7dA1 PHE 487 HB3 0.24 0.10 0.18 -0.04 3.06 3.54 3k7dA1 PHE 487 HD2 0.17 0.03 -0.02 -0.04 7.28 7.42 3k7dA1 PHE 487 HE2 -0.05 -0.01 -0.17 -0.04 7.38 7.11 3k7dA1 PHE 487 HZ 0.02 -0.00 -0.11 -0.04 7.32 7.18 3k7dA1 ARG 488 H 0.25 0.66 -0.03 -0.55 8.46 8.79 3k7dA1 ARG 488 HA -0.02 -0.04 0.33 -0.75 4.34 3.86 3k7dA1 ARG 488 HB2 -0.19 0.07 0.14 -0.04 1.90 1.87 3k7dA1 ARG 488 HB3 -0.12 0.07 0.11 -0.04 1.80 1.82 3k7dA1 ARG 488 HG2 -0.26 -0.05 -0.03 -0.04 1.67 1.28 3k7dA1 ARG 488 HG3 -0.59 -0.04 0.08 -0.04 1.67 1.08 3k7dA1 ARG 488 HD2 -0.87 0.15 0.09 -0.04 3.22 2.54 3k7dA1 ARG 488 HD3 -0.35 -0.09 0.03 -0.04 3.22 2.76 3k7dA1 LYS 489 H -0.01 0.56 -0.26 -0.55 8.42 8.16 3k7dA1 LYS 489 HA -0.06 -0.02 0.43 -0.75 4.32 3.92 3k7dA1 LYS 489 HB2 0.00 0.17 0.12 -0.04 1.87 2.12 3k7dA1 LYS 489 HB3 -0.02 -0.06 0.00 -0.04 1.79 1.67 3k7dA1 LYS 489 HG2 -0.03 -0.07 0.03 -0.04 1.46 1.35 3k7dA1 LYS 489 HG3 -0.03 0.04 0.02 -0.04 1.46 1.44 3k7dA1 LYS 489 HD2 0.01 0.04 -0.14 -0.04 1.69 1.57 3k7dA1 LYS 489 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 3k7dA1 LYS 489 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 3k7dA1 LYS 489 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 3k7dA1 GLU 490 H -0.06 0.51 -0.21 -0.55 8.60 8.29 3k7dA1 GLU 490 HA -0.03 -0.00 0.51 -0.75 4.29 4.01 3k7dA1 GLU 490 HB2 -0.15 0.28 0.24 -0.04 2.09 2.42 3k7dA1 GLU 490 HB3 -0.05 -0.06 0.02 -0.04 1.99 1.87 3k7dA1 GLU 490 HG2 0.03 0.14 0.10 -0.04 2.34 2.57 3k7dA1 GLU 490 HG3 0.09 -0.02 0.05 -0.04 2.34 2.42 3k7dA1 LEU 491 H -0.22 0.44 -0.11 -0.55 8.37 7.94 3k7dA1 LEU 491 HA -0.09 -0.01 0.40 -0.75 4.35 3.89 3k7dA1 LEU 491 HB2 -0.08 0.17 0.11 -0.04 1.64 1.81 3k7dA1 LEU 491 HB3 -0.03 -0.07 0.01 -0.04 1.64 1.51 3k7dA1 LEU 491 HG -0.33 0.17 0.07 -0.04 1.64 1.51 3k7dA1 LEU 491 HD13 0.22 -0.02 -0.02 -0.04 0.93 1.07 3k7dA1 LEU 491 HD23 -0.36 -0.03 -0.05 -0.04 0.89 0.41 3k7dA1 ASP 492 H -0.07 0.35 -0.27 -0.55 8.40 7.86 3k7dA1 ASP 492 HA -0.04 0.02 0.42 -0.75 4.63 4.28 3k7dA1 ASP 492 HB2 -0.05 0.18 0.17 -0.04 2.71 2.97 3k7dA1 ASP 492 HB3 -0.04 -0.05 0.06 -0.04 2.70 2.64 3k7dA1 LYS 493 H -0.04 0.28 -0.31 -0.55 8.42 7.80 3k7dA1 LYS 493 HA -0.02 0.04 0.46 -0.75 4.32 4.05 3k7dA1 LYS 493 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.87 3k7dA1 LYS 493 HB3 -0.02 0.05 0.25 -0.04 1.79 2.03 3k7dA1 LYS 493 HG2 -0.01 0.00 -0.19 -0.04 1.46 1.22 3k7dA1 LYS 493 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.36 3k7dA1 LYS 493 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 3k7dA1 LYS 493 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.67 3k7dA1 LYS 493 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.88 3k7dA1 LYS 493 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 3k7dA1 ARG 494 H -0.03 0.95 0.14 -0.55 8.46 8.96 3k7dA1 ARG 494 HA -0.01 0.07 0.60 -0.75 4.34 4.25 3k7dA1 ARG 494 HB2 -0.02 0.13 0.07 -0.04 1.90 2.03 3k7dA1 ARG 494 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.72 3k7dA1 ARG 494 HG2 -0.00 -0.00 0.03 -0.04 1.67 1.65 3k7dA1 ARG 494 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.63 3k7dA1 ARG 494 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.09 3k7dA1 ARG 494 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 3k7dA1 THR 495 H -0.02 0.15 -0.88 -0.55 8.28 6.99 3k7dA1 THR 495 HA -0.01 0.09 0.26 -0.75 4.39 3.97 3k7dA1 THR 495 HB -0.01 0.08 0.01 -0.04 4.32 4.36 3k7dA1 THR 495 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 3k7dA1 ILE 496 H -0.01 0.19 -0.15 -0.55 8.25 7.73 3k7dA1 ILE 496 HA 0.00 0.10 0.51 -0.75 4.18 4.04 3k7dA1 ILE 496 HB 0.01 -0.10 0.08 -0.04 1.89 1.84 3k7dA1 ILE 496 HG12 0.01 -0.00 -0.03 -0.04 1.49 1.42 3k7dA1 ILE 496 HG13 0.01 -0.00 -0.04 -0.04 1.21 1.14 3k7dA1 ILE 496 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.77 3k7dA1 ILE 496 HD13 0.04 0.03 -0.22 -0.04 0.88 0.70 3k7dA1 GLY 497 H 0.01 0.04 0.19 -0.55 8.43 8.13 3k7dA1 GLY 497 HA2 0.01 0.19 0.27 -0.51 4.01 3.97 3k7dA1 GLY 497 HA3 0.01 -0.03 0.39 -0.51 4.01 3.87 3k7dA1 PRO 498 HA 0.03 0.14 0.31 -0.51 4.44 4.41 3k7dA1 PRO 498 HB2 0.02 0.04 0.02 -0.04 2.28 2.31 3k7dA1 PRO 498 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 3k7dA1 PRO 498 HG2 0.01 -0.04 0.15 -0.04 2.03 2.12 3k7dA1 PRO 498 HG3 0.01 0.10 0.11 -0.04 2.03 2.22 3k7dA1 PRO 498 HD2 0.01 0.09 0.25 -0.04 3.68 3.99 3k7dA1 PRO 498 HD3 0.01 0.23 0.21 -0.04 3.65 4.06 3k7dA1 ARG 499 H 0.02 0.14 -0.03 -0.55 8.46 8.04 3k7dA1 ARG 499 HA 0.03 0.10 0.41 -0.75 4.34 4.13 3k7dA1 ARG 499 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 3k7dA1 ARG 499 HB3 0.02 -0.05 0.11 -0.04 1.80 1.84 3k7dA1 ARG 499 HG2 0.02 0.01 -0.01 -0.04 1.67 1.65 3k7dA1 ARG 499 HG3 0.02 0.00 -0.17 -0.04 1.67 1.49 3k7dA1 ARG 499 HD2 0.02 -0.01 0.07 -0.04 3.22 3.25 3k7dA1 ARG 499 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 3k7dA1 GLY 500 H 0.03 0.07 -0.17 -0.55 8.43 7.82 3k7dA1 GLY 500 HA2 0.05 0.01 0.39 -0.51 4.01 3.95 3k7dA1 GLY 500 HA3 0.04 0.15 0.24 -0.51 4.01 3.93 3k7dA1 ARG 501 H 0.05 0.44 -0.30 -0.55 8.46 8.10 3k7dA1 ARG 501 HA 0.11 0.02 0.24 -0.75 4.34 3.96 3k7dA1 ARG 501 HB2 0.06 0.02 0.03 -0.04 1.90 1.97 3k7dA1 ARG 501 HB3 0.08 -0.04 0.02 -0.04 1.80 1.82 3k7dA1 ARG 501 HG2 0.04 -0.09 -0.11 -0.04 1.67 1.47 3k7dA1 ARG 501 HG3 0.03 0.42 -0.14 -0.04 1.67 1.95 3k7dA1 ARG 501 HD2 0.02 0.17 -0.07 -0.04 3.22 3.28 3k7dA1 ARG 501 HD3 0.02 -0.09 -0.07 -0.04 3.22 3.04 3k7dA1 GLN 502 H 0.06 0.47 -0.20 -0.55 8.47 8.26 3k7dA1 GLN 502 HA 0.09 0.02 0.46 -0.75 4.36 4.18 3k7dA1 GLN 502 HB2 0.05 0.11 0.16 -0.04 2.15 2.43 3k7dA1 GLN 502 HB3 0.04 0.05 0.18 -0.04 2.02 2.25 3k7dA1 GLN 502 HG2 0.07 -0.02 -0.03 -0.04 2.40 2.37 3k7dA1 GLN 502 HG3 0.05 -0.02 0.01 -0.04 2.39 2.39 3k7dA1 GLN 502 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3k7dA1 GLN 502 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.65 3k7dA1 VAL 503 H 0.06 0.59 0.02 -0.55 8.24 8.35 3k7dA1 VAL 503 HA 0.06 0.02 0.38 -0.75 4.13 3.83 3k7dA1 VAL 503 HB 0.05 0.07 0.09 -0.04 2.12 2.29 3k7dA1 VAL 503 HG13 0.04 -0.03 -0.29 -0.04 0.97 0.64 3k7dA1 VAL 503 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 3k7dA1 LEU 504 H 0.10 0.71 -0.15 -0.55 8.37 8.49 3k7dA1 LEU 504 HA 0.03 -0.02 0.30 -0.75 4.35 3.90 3k7dA1 LEU 504 HB2 0.17 0.09 0.12 -0.04 1.64 1.98 3k7dA1 LEU 504 HB3 0.18 -0.03 -0.03 -0.04 1.64 1.71 3k7dA1 LEU 504 HG 0.10 -0.01 0.01 -0.04 1.64 1.70 3k7dA1 LEU 504 HD13 0.12 -0.00 -0.09 -0.04 0.93 0.91 3k7dA1 LEU 504 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.95 3k7dA1 ASP 505 H 0.20 0.61 -0.12 -0.55 8.40 8.54 3k7dA1 ASP 505 HA 0.46 -0.01 0.41 -0.75 4.63 4.73 3k7dA1 ASP 505 HB2 0.20 0.13 0.17 -0.04 2.71 3.16 3k7dA1 ASP 505 HB3 0.24 -0.08 0.03 -0.04 2.70 2.85 3k7dA1 HIS 506 H 0.19 0.44 -0.31 -0.55 8.41 8.19 3k7dA1 HIS 506 HA 0.07 0.05 0.75 -0.75 4.63 4.75 3k7dA1 HIS 506 HB2 0.06 -0.05 0.08 -0.04 3.26 3.30 3k7dA1 HIS 506 HB3 0.04 0.09 0.16 -0.04 3.20 3.45 3k7dA1 HIS 506 HD2 0.07 -0.03 0.01 -0.04 6.97 6.97 3k7dA1 HIS 506 HE1 -0.12 0.04 -0.03 -0.04 7.75 7.60 3k7dA1 LEU 507 H 0.10 0.66 0.05 -0.55 8.37 8.63 3k7dA1 LEU 507 HA 0.15 0.04 0.30 -0.75 4.35 4.08 3k7dA1 LEU 507 HB2 0.11 -0.03 -0.01 -0.04 1.64 1.67 3k7dA1 LEU 507 HB3 0.02 0.09 0.06 -0.04 1.64 1.77 3k7dA1 LEU 507 HG -0.08 -0.03 -0.30 -0.04 1.64 1.19 3k7dA1 LEU 507 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 3k7dA1 LEU 507 HD23 0.00 0.01 -0.09 -0.04 0.89 0.76 3k7dA1 MET 508 H -0.29 0.71 -0.05 -0.55 8.47 8.30 3k7dA1 MET 508 HA -0.35 -0.03 0.27 -0.75 4.52 3.65 3k7dA1 MET 508 HB2 -1.64 0.12 0.07 -0.04 2.15 0.66 3k7dA1 MET 508 HB3 -1.26 -0.06 -0.03 -0.04 2.03 0.64 3k7dA1 MET 508 HG2 -0.55 0.12 0.06 -0.04 2.63 2.22 3k7dA1 MET 508 HG3 -1.75 -0.01 -0.05 -0.04 2.56 0.70 3k7dA1 MET 508 HE3 -0.43 -0.00 -0.05 -0.04 2.10 1.58 3k7dA1 PRO 509 HA 0.05 0.08 0.38 -0.51 4.44 4.44 3k7dA1 PRO 509 HB2 -0.35 0.07 -0.04 -0.04 2.28 1.93 3k7dA1 PRO 509 HB3 -0.02 -0.10 -0.17 -0.04 2.02 1.69 3k7dA1 PRO 509 HG2 -0.03 0.15 0.10 -0.04 2.03 2.21 3k7dA1 PRO 509 HG3 0.15 -0.03 0.08 -0.04 2.03 2.20 3k7dA1 PRO 509 HD2 -0.17 0.22 -0.24 -0.04 3.68 3.46 3k7dA1 PRO 509 HD3 -0.28 0.05 0.03 -0.04 3.65 3.40 3k7dA1 HIS 510 H -0.18 0.33 -0.46 -0.55 8.41 7.55 3k7dA1 HIS 510 HA -0.21 0.01 0.31 -0.75 4.63 3.98 3k7dA1 HIS 510 HB2 -0.14 0.18 0.16 -0.04 3.26 3.42 3k7dA1 HIS 510 HB3 -0.13 -0.03 0.05 -0.04 3.20 3.05 3k7dA1 HIS 510 HD2 -0.12 -0.03 0.00 -0.04 6.97 6.78 3k7dA1 HIS 510 HE1 -0.32 -0.03 0.01 -0.04 7.75 7.37 3k7dA1 LEU 511 H -0.11 0.60 0.03 -0.55 8.37 8.34 3k7dA1 LEU 511 HA -0.12 0.00 0.21 -0.75 4.35 3.69 3k7dA1 LEU 511 HB2 -0.11 0.07 0.05 -0.04 1.64 1.60 3k7dA1 LEU 511 HB3 -0.18 0.02 0.09 -0.04 1.64 1.53 3k7dA1 LEU 511 HG -0.12 -0.05 -0.03 -0.04 1.64 1.41 3k7dA1 LEU 511 HD13 -0.14 0.00 -0.08 -0.04 0.93 0.67 3k7dA1 LEU 511 HD23 -0.16 -0.01 -0.32 -0.04 0.89 0.35 3k7dA1 LEU 512 H -0.16 0.78 -0.08 -0.55 8.37 8.36 3k7dA1 LEU 512 HA -0.08 -0.03 0.51 -0.75 4.35 3.99 3k7dA1 LEU 512 HB2 0.08 0.16 0.09 -0.04 1.64 1.93 3k7dA1 LEU 512 HB3 0.23 -0.07 0.01 -0.04 1.64 1.77 3k7dA1 LEU 512 HG -0.11 0.07 0.04 -0.04 1.64 1.60 3k7dA1 LEU 512 HD13 0.25 -0.01 -0.13 -0.04 0.93 1.00 3k7dA1 LEU 512 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 3k7dA1 SER 513 H -0.51 0.48 -0.38 -0.55 8.46 7.50 3k7dA1 SER 513 HA -3.16 -0.01 0.28 -0.75 4.49 0.85 3k7dA1 SER 513 HB2 -2.06 -0.10 0.07 -0.04 3.95 1.83 3k7dA1 SER 513 HB3 -1.29 0.12 0.13 -0.04 3.93 2.85 3k7dA1 ASP 514 H -0.35 0.36 -0.22 -0.55 8.40 7.65 3k7dA1 ASP 514 HA -0.22 0.08 0.61 -0.75 4.63 4.35 3k7dA1 ASP 514 HB2 -0.16 -0.01 0.07 -0.04 2.71 2.58 3k7dA1 ASP 514 HB3 -0.15 0.08 0.16 -0.04 2.70 2.74 3k7dA1 VAL 515 H -0.17 0.53 0.03 -0.55 8.24 8.09 3k7dA1 VAL 515 HA -0.05 0.01 0.14 -0.75 4.13 3.47 3k7dA1 VAL 515 HB -0.05 0.03 0.11 -0.04 2.12 2.16 3k7dA1 VAL 515 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 3k7dA1 VAL 515 HG23 -0.09 0.08 0.02 -0.04 0.95 0.91 3k7dA1 CYS 516 H -0.07 0.67 -0.06 -0.55 8.50 8.49 3k7dA1 CYS 516 HA 0.14 -0.02 0.29 -0.75 4.58 4.23 3k7dA1 CYS 516 HB2 0.44 0.18 0.03 -0.04 2.97 3.57 3k7dA1 CYS 516 HB3 0.36 -0.05 0.02 -0.04 2.97 3.27 3k7dA1 ALA 517 H -0.01 0.25 -0.48 -0.55 8.40 7.61 3k7dA1 ALA 517 HA 0.03 0.10 0.70 -0.75 4.34 4.42 3k7dA1 ALA 517 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 3k7dA1 ARG 518 H 0.04 0.36 -0.32 -0.55 8.46 7.99 3k7dA1 ARG 518 HA 0.01 0.03 0.49 -0.75 4.34 4.11 3k7dA1 ARG 518 HB2 0.04 0.05 -0.03 -0.04 1.90 1.91 3k7dA1 ARG 518 HB3 0.02 -0.16 0.05 -0.04 1.80 1.66 3k7dA1 ARG 518 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.55 3k7dA1 ARG 518 HG3 -0.02 0.30 0.11 -0.04 1.67 2.02 3k7dA1 ARG 518 HD2 -0.03 -0.02 -0.12 -0.04 3.22 3.01 3k7dA1 ARG 518 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 3k7dA1 GLU 519 H 0.05 0.14 0.17 -0.55 8.60 8.42 3k7dA1 GLU 519 HA 0.17 0.14 0.51 -0.75 4.29 4.35 3k7dA1 GLU 519 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 3k7dA1 GLU 519 HB3 0.06 -0.01 0.07 -0.04 1.99 2.06 3k7dA1 GLU 519 HG2 0.08 0.05 0.07 -0.04 2.34 2.50 3k7dA1 GLU 519 HG3 0.04 0.02 0.13 -0.04 2.34 2.49 3k7dA1 ASP 520 H 0.04 0.12 -0.20 -0.55 8.40 7.82 3k7dA1 ASP 520 HA 0.03 0.12 0.66 -0.75 4.63 4.68 3k7dA1 ASP 520 HB2 0.02 -0.03 0.20 -0.04 2.71 2.86 3k7dA1 ASP 520 HB3 0.02 0.03 0.07 -0.04 2.70 2.79 3k7dA1 ALA 521 H 0.08 0.46 -0.84 -0.55 8.40 7.55 3k7dA1 ALA 521 HA 0.05 0.14 0.27 -0.75 4.34 4.04 3k7dA1 ALA 521 HB3 0.10 0.06 0.04 -0.04 1.41 1.57 3k7dA1 ALA 522 H 0.02 0.11 -0.20 -0.55 8.40 7.79 3k7dA1 ALA 522 HA 0.02 0.09 0.21 -0.75 4.34 3.91 3k7dA1 ALA 522 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3k7dA1 VAL 523 H 0.01 0.09 -0.07 -0.55 8.24 7.72 3k7dA1 VAL 523 HA 0.00 0.06 0.54 -0.75 4.13 3.98 3k7dA1 VAL 523 HB 0.01 0.04 0.15 -0.04 2.12 2.27 3k7dA1 VAL 523 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.89 3k7dA1 VAL 523 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 3k7dA1 THR 524 H 0.01 0.53 -0.13 -0.55 8.28 8.14 3k7dA1 THR 524 HA -0.01 0.09 0.14 -0.75 4.39 3.85 3k7dA1 THR 524 HB 0.00 0.07 0.04 -0.04 4.32 4.39 3k7dA1 THR 524 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.02 3k7dA1 LEU 525 H 0.00 0.75 -0.10 -0.55 8.37 8.48 3k7dA1 LEU 525 HA -0.04 -0.02 0.31 -0.75 4.35 3.85 3k7dA1 LEU 525 HB2 0.01 0.04 0.06 -0.04 1.64 1.71 3k7dA1 LEU 525 HB3 0.01 0.08 0.05 -0.04 1.64 1.74 3k7dA1 LEU 525 HG -0.01 -0.04 -0.16 -0.04 1.64 1.39 3k7dA1 LEU 525 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 3k7dA1 LEU 525 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 3k7dA1 SER 526 H -0.00 0.45 -0.34 -0.55 8.46 8.02 3k7dA1 SER 526 HA -0.00 -0.01 0.42 -0.75 4.49 4.14 3k7dA1 SER 526 HB2 0.01 0.09 0.16 -0.04 3.95 4.17 3k7dA1 SER 526 HB3 -0.00 0.14 0.17 -0.04 3.93 4.19 3k7dA1 ARG 527 H -0.02 0.50 -0.20 -0.55 8.46 8.19 3k7dA1 ARG 527 HA -0.02 0.03 0.45 -0.75 4.34 4.05 3k7dA1 ARG 527 HB2 -0.02 0.18 0.10 -0.04 1.90 2.12 3k7dA1 ARG 527 HB3 -0.02 -0.07 0.03 -0.04 1.80 1.69 3k7dA1 ARG 527 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.58 3k7dA1 ARG 527 HG3 -0.01 -0.04 -0.00 -0.04 1.67 1.58 3k7dA1 ARG 527 HD2 -0.01 -0.01 -0.16 -0.04 3.22 3.00 3k7dA1 ARG 527 HD3 -0.02 0.20 -0.03 -0.04 3.22 3.33 3k7dA1 ILE 528 H -0.05 0.43 -0.14 -0.55 8.25 7.95 3k7dA1 ILE 528 HA -0.06 0.06 0.41 -0.75 4.18 3.83 3k7dA1 ILE 528 HB -0.10 0.05 0.09 -0.04 1.89 1.90 3k7dA1 ILE 528 HG12 -0.04 0.08 -0.01 -0.04 1.49 1.48 3k7dA1 ILE 528 HG13 -0.06 -0.05 -0.14 -0.04 1.21 0.93 3k7dA1 ILE 528 HG23 -0.13 -0.02 -0.11 -0.04 0.93 0.63 3k7dA1 ILE 528 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 3k7dA1 THR 529 H -0.09 0.69 -0.08 -0.55 8.28 8.25 3k7dA1 THR 529 HA -0.35 0.00 0.38 -0.75 4.39 3.67 3k7dA1 THR 529 HB -0.12 -0.05 0.05 -0.04 4.32 4.16 3k7dA1 THR 529 HG23 -0.22 0.05 -0.03 -0.04 1.22 0.97 3k7dA1 ALA 530 H -0.03 0.41 -0.29 -0.55 8.40 7.95 3k7dA1 ALA 530 HA 0.02 0.02 0.51 -0.75 4.34 4.14 3k7dA1 ALA 530 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 3k7dA1 LEU 531 H -0.04 0.38 -0.29 -0.55 8.37 7.88 3k7dA1 LEU 531 HA -0.01 0.07 0.51 -0.75 4.35 4.17 3k7dA1 LEU 531 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 3k7dA1 LEU 531 HB3 -0.04 0.14 0.20 -0.04 1.64 1.90 3k7dA1 LEU 531 HG 0.01 0.03 -0.07 -0.04 1.64 1.57 3k7dA1 LEU 531 HD13 -0.00 0.01 -0.17 -0.04 0.93 0.72 3k7dA1 LEU 531 HD23 -0.00 -0.02 -0.26 -0.04 0.89 0.56 3k7dA1 LEU 532 H -0.09 0.66 0.02 -0.55 8.37 8.42 3k7dA1 LEU 532 HA 0.02 -0.01 0.29 -0.75 4.35 3.90 3k7dA1 LEU 532 HB2 -0.41 0.07 0.09 -0.04 1.64 1.36 3k7dA1 LEU 532 HB3 -0.03 -0.07 -0.05 -0.04 1.64 1.44 3k7dA1 LEU 532 HG -0.17 0.18 0.02 -0.04 1.64 1.63 3k7dA1 LEU 532 HD13 -0.53 -0.03 -0.12 -0.04 0.93 0.22 3k7dA1 LEU 532 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 3k7dA1 VAL 533 H 0.08 0.59 -0.35 -0.55 8.24 8.02 3k7dA1 VAL 533 HA 0.29 -0.04 0.31 -0.75 4.13 3.93 3k7dA1 VAL 533 HB 0.10 0.14 0.18 -0.04 2.12 2.51 3k7dA1 VAL 533 HG13 0.08 -0.02 -0.05 -0.04 0.97 0.93 3k7dA1 VAL 533 HG23 0.30 0.01 0.05 -0.04 0.95 1.28 3k7dA1 GLY 534 H 0.05 0.40 -0.46 -0.55 8.43 7.87 3k7dA1 GLY 534 HA2 0.02 -0.01 0.33 -0.51 4.01 3.83 3k7dA1 GLY 534 HA3 0.01 0.15 0.33 -0.51 4.01 3.99 3k7dA1 ILE 535 H 0.06 0.40 -0.32 -0.55 8.25 7.84 3k7dA1 ILE 535 HA -0.05 0.18 1.02 -0.75 4.18 4.58 3k7dA1 ILE 535 HB 0.01 -0.16 0.15 -0.04 1.89 1.85 3k7dA1 ILE 535 HG12 0.08 0.07 -0.11 -0.04 1.49 1.49 3k7dA1 ILE 535 HG13 0.07 0.18 0.06 -0.04 1.21 1.48 3k7dA1 ILE 535 HG23 0.06 0.03 -0.09 -0.04 0.93 0.88 3k7dA1 ILE 535 HD13 0.11 -0.04 -0.18 -0.04 0.88 0.73 3k7dA1 VAL 536 H 0.07 0.44 -0.11 -0.55 8.24 8.09 3k7dA1 VAL 536 HA 0.09 -0.01 0.15 -0.75 4.13 3.61 3k7dA1 VAL 536 HB 0.17 0.22 0.09 -0.04 2.12 2.56 3k7dA1 VAL 536 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 3k7dA1 VAL 536 HG23 0.09 -0.04 -0.01 -0.04 0.95 0.95 3k7dA1 THR 537 H -0.01 0.13 -0.70 -0.55 8.28 7.15 3k7dA1 THR 537 HA -0.00 0.08 0.52 -0.75 4.39 4.23 3k7dA1 THR 537 HB -0.03 0.09 0.01 -0.04 4.32 4.35 3k7dA1 THR 537 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.07 3k7dA1 ARG 538 H -0.07 0.66 -0.13 -0.55 8.46 8.37 3k7dA1 ARG 538 HA -0.08 0.11 0.87 -0.75 4.34 4.48 3k7dA1 ARG 538 HB2 -0.41 0.08 0.25 -0.04 1.90 1.78 3k7dA1 ARG 538 HB3 -0.44 -0.13 0.07 -0.04 1.80 1.26 3k7dA1 ARG 538 HG2 -0.22 0.01 -0.08 -0.04 1.67 1.34 3k7dA1 ARG 538 HG3 -0.27 0.10 0.06 -0.04 1.67 1.51 3k7dA1 ARG 538 HD2 -1.73 -0.04 0.03 -0.04 3.22 1.43 3k7dA1 ARG 538 HD3 -0.53 -0.05 0.01 -0.04 3.22 2.61 3k7dA1 THR 539 H 0.00 0.28 0.10 -0.55 8.28 8.12 3k7dA1 THR 539 HA 0.05 0.11 0.23 -0.75 4.39 4.02 3k7dA1 THR 539 HB 0.03 -0.01 0.15 -0.04 4.32 4.46 3k7dA1 THR 539 HG23 0.04 0.00 -0.14 -0.04 1.22 1.08 3k7dA1 THR 540 H 0.08 0.13 -0.10 -0.55 8.28 7.84 3k7dA1 THR 540 HA 0.09 0.03 0.31 -0.75 4.39 4.08 3k7dA1 THR 540 HB 0.15 0.05 -0.03 -0.04 4.32 4.45 3k7dA1 THR 540 HG23 0.08 0.01 0.04 -0.04 1.22 1.30 3k7dA1 TYR 541 H 0.35 0.33 -0.29 -0.55 8.29 8.13 3k7dA1 TYR 541 HA 0.04 0.04 0.39 -0.75 4.56 4.28 3k7dA1 TYR 541 HB2 0.03 0.22 0.12 -0.04 3.06 3.39 3k7dA1 TYR 541 HB3 0.03 0.03 -0.01 -0.04 2.98 2.98 3k7dA1 TYR 541 HD2 0.03 -0.08 -0.07 -0.04 7.15 6.99 3k7dA1 TYR 541 HE2 0.03 -0.05 -0.14 -0.04 6.85 6.65 3k7dA1 LEU 542 H 0.15 0.39 -0.10 -0.55 8.37 8.26 3k7dA1 LEU 542 HA 0.08 0.07 0.51 -0.75 4.35 4.26 3k7dA1 LEU 542 HB2 0.07 0.09 0.11 -0.04 1.64 1.86 3k7dA1 LEU 542 HB3 0.06 -0.05 -0.07 -0.04 1.64 1.54 3k7dA1 LEU 542 HG 0.09 0.13 -0.07 -0.04 1.64 1.75 3k7dA1 LEU 542 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.88 3k7dA1 LEU 542 HD23 0.09 -0.00 -0.12 -0.04 0.89 0.81 3k7dA1 GLU 543 H 0.08 0.62 -0.05 -0.55 8.60 8.70 3k7dA1 GLU 543 HA 0.00 -0.00 0.32 -0.75 4.29 3.86 3k7dA1 GLU 543 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 3k7dA1 GLU 543 HB3 0.02 0.00 -0.01 -0.04 1.99 1.95 3k7dA1 GLU 543 HG2 -0.01 0.00 0.00 -0.04 2.34 2.29 3k7dA1 GLU 543 HG3 0.02 -0.00 -0.04 -0.04 2.34 2.27 3k7dA1 LEU 544 H 0.08 0.53 -0.26 -0.55 8.37 8.16 3k7dA1 LEU 544 HA 0.14 0.00 0.45 -0.75 4.35 4.19 3k7dA1 LEU 544 HB2 0.03 0.10 0.11 -0.04 1.64 1.83 3k7dA1 LEU 544 HB3 0.10 -0.02 -0.03 -0.04 1.64 1.64 3k7dA1 LEU 544 HG 0.06 0.23 0.07 -0.04 1.64 1.96 3k7dA1 LEU 544 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.74 3k7dA1 LEU 544 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.95 3k7dA1 LEU 545 H 0.06 0.49 -0.14 -0.55 8.37 8.24 3k7dA1 LEU 545 HA 0.06 -0.01 0.46 -0.75 4.35 4.11 3k7dA1 LEU 545 HB2 0.05 0.12 0.23 -0.04 1.64 2.00 3k7dA1 LEU 545 HB3 0.02 -0.03 -0.05 -0.04 1.64 1.55 3k7dA1 LEU 545 HG 0.01 -0.06 0.01 -0.04 1.64 1.56 3k7dA1 LEU 545 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 3k7dA1 LEU 545 HD23 0.02 0.00 -0.06 -0.04 0.89 0.82 3k7dA1 SER 546 H 0.01 0.40 -0.36 -0.55 8.46 7.96 3k7dA1 SER 546 HA 0.02 0.07 0.46 -0.75 4.49 4.28 3k7dA1 SER 546 HB2 -0.07 0.06 0.02 -0.04 3.95 3.92 3k7dA1 SER 546 HB3 -0.12 -0.05 -0.08 -0.04 3.93 3.64 3k7dA1 GLU 547 H -0.10 0.51 0.02 -0.55 8.60 8.48 3k7dA1 GLU 547 HA -0.28 0.05 0.61 -0.75 4.29 3.91 3k7dA1 GLU 547 HB2 -0.37 0.07 0.12 -0.04 2.09 1.86 3k7dA1 GLU 547 HB3 -0.75 -0.07 0.10 -0.04 1.99 1.23 3k7dA1 GLU 547 HG2 -0.15 0.14 0.07 -0.04 2.34 2.37 3k7dA1 GLU 547 HG3 -0.19 -0.08 0.01 -0.04 2.34 2.05 3k7dA1 PHE 548 H 0.01 0.29 -0.62 -0.55 8.34 7.46 3k7dA1 PHE 548 HA -0.03 0.19 0.94 -0.75 4.62 4.97 3k7dA1 PHE 548 HB2 -0.02 0.17 0.13 -0.04 3.15 3.39 3k7dA1 PHE 548 HB3 -0.01 -0.20 0.10 -0.04 3.06 2.91 3k7dA1 PHE 548 HD2 -0.02 0.04 0.03 -0.04 7.28 7.29 3k7dA1 PHE 548 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.28 3k7dA1 PHE 548 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.21 3k7dA1 PRO 549 HA -0.02 0.15 0.35 -0.51 4.44 4.42 3k7dA1 PRO 549 HB2 -0.03 -0.00 -0.02 -0.04 2.28 2.18 3k7dA1 PRO 549 HB3 -0.07 0.04 0.10 -0.04 2.02 2.04 3k7dA1 PRO 549 HG2 -0.05 0.02 0.05 -0.04 2.03 2.00 3k7dA1 PRO 549 HG3 -0.08 0.14 0.02 -0.04 2.03 2.07 3k7dA1 PRO 549 HD2 0.03 0.04 0.16 -0.04 3.68 3.88 3k7dA1 PRO 549 HD3 -0.06 0.34 -0.20 -0.04 3.65 3.69 3k7dA1 ALA 550 H 0.09 0.11 -0.36 -0.55 8.40 7.69 3k7dA1 ALA 550 HA -0.03 0.10 0.57 -0.75 4.34 4.23 3k7dA1 ALA 550 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 3k7dA1 ALA 551 H 0.10 0.13 -0.10 -0.55 8.40 7.99 3k7dA1 ALA 551 HA 0.09 0.25 0.60 -0.75 4.34 4.52 3k7dA1 ALA 551 HB3 0.01 0.03 -0.05 -0.04 1.41 1.37 3k7dA1 LEU 552 H 0.04 0.43 -0.16 -0.55 8.37 8.13 3k7dA1 LEU 552 HA -0.00 0.03 0.47 -0.75 4.35 4.09 3k7dA1 LEU 552 HB2 0.00 0.15 0.13 -0.04 1.64 1.87 3k7dA1 LEU 552 HB3 -0.02 0.06 0.13 -0.04 1.64 1.78 3k7dA1 LEU 552 HG -0.05 -0.03 -0.24 -0.04 1.64 1.28 3k7dA1 LEU 552 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.83 3k7dA1 LEU 552 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.75 3k7dA1 LYS 553 H -0.05 0.40 -0.25 -0.55 8.42 7.97 3k7dA1 LYS 553 HA -0.09 -0.01 0.37 -0.75 4.32 3.83 3k7dA1 LYS 553 HB2 -0.11 0.06 0.18 -0.04 1.87 1.95 3k7dA1 LYS 553 HB3 -0.19 0.13 0.25 -0.04 1.79 1.95 3k7dA1 LYS 553 HG2 -0.31 -0.02 -0.21 -0.04 1.46 0.89 3k7dA1 LYS 553 HG3 -0.14 -0.04 0.04 -0.04 1.46 1.28 3k7dA1 LYS 553 HD2 -0.13 -0.02 0.01 -0.04 1.69 1.52 3k7dA1 LYS 553 HD3 -0.27 0.02 0.03 -0.04 1.68 1.41 3k7dA1 LYS 553 HE2 -0.14 -0.01 -0.02 -0.04 2.99 2.78 3k7dA1 LYS 553 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 3k7dA1 HIS 554 H -0.01 0.46 -0.24 -0.55 8.41 8.07 3k7dA1 HIS 554 HA 0.05 0.02 0.50 -0.75 4.63 4.44 3k7dA1 HIS 554 HB2 -0.00 0.14 0.16 -0.04 3.26 3.52 3k7dA1 HIS 554 HB3 0.02 -0.04 -0.01 -0.04 3.20 3.13 3k7dA1 HIS 554 HD2 0.02 0.12 -0.04 -0.04 6.97 7.03 3k7dA1 HIS 554 HE1 0.11 -0.01 -0.03 -0.04 7.75 7.78 3k7dA1 LEU 555 H 0.05 0.56 -0.13 -0.55 8.37 8.31 3k7dA1 LEU 555 HA 0.02 -0.01 0.43 -0.75 4.35 4.03 3k7dA1 LEU 555 HB2 0.01 0.07 0.13 -0.04 1.64 1.80 3k7dA1 LEU 555 HB3 -0.01 0.16 0.21 -0.04 1.64 1.96 3k7dA1 LEU 555 HG -0.01 -0.01 -0.03 -0.04 1.64 1.55 3k7dA1 LEU 555 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.73 3k7dA1 LEU 555 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3k7dA1 ILE 556 H -0.02 0.55 -0.24 -0.55 8.25 8.00 3k7dA1 ILE 556 HA -0.03 0.00 0.20 -0.75 4.18 3.60 3k7dA1 ILE 556 HB -0.05 0.11 0.13 -0.04 1.89 2.04 3k7dA1 ILE 556 HG12 -0.06 -0.06 -0.03 -0.04 1.49 1.30 3k7dA1 ILE 556 HG13 -0.05 0.02 0.00 -0.04 1.21 1.14 3k7dA1 ILE 556 HG23 -0.05 -0.02 -0.23 -0.04 0.93 0.60 3k7dA1 ILE 556 HD13 -0.08 -0.02 -0.07 -0.04 0.88 0.67 3k7dA1 SER 557 H -0.01 0.61 0.01 -0.55 8.46 8.52 3k7dA1 SER 557 HA 0.00 -0.03 0.47 -0.75 4.49 4.19 3k7dA1 SER 557 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 3k7dA1 SER 557 HB3 0.06 0.09 0.23 -0.04 3.93 4.27 3k7dA1 LEU 558 H 0.07 0.73 -0.15 -0.55 8.37 8.47 3k7dA1 LEU 558 HA 0.05 0.01 0.36 -0.75 4.35 4.01 3k7dA1 LEU 558 HB2 0.02 0.12 0.10 -0.04 1.64 1.85 3k7dA1 LEU 558 HB3 0.01 -0.09 -0.04 -0.04 1.64 1.48 3k7dA1 LEU 558 HG 0.14 0.08 0.05 -0.04 1.64 1.87 3k7dA1 LEU 558 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.71 3k7dA1 LEU 558 HD23 0.13 -0.02 -0.02 -0.04 0.89 0.95 3k7dA1 CYS 559 H 0.00 0.59 -0.09 -0.55 8.50 8.45 3k7dA1 CYS 559 HA -0.01 0.04 0.38 -0.75 4.58 4.23 3k7dA1 CYS 559 HB2 -0.02 0.09 0.08 -0.04 2.97 3.09 3k7dA1 CYS 559 HB3 -0.02 -0.07 -0.07 -0.04 2.97 2.77 3k7dA1 ALA 560 H -0.00 0.59 -0.20 -0.55 8.40 8.24 3k7dA1 ALA 560 HA -0.00 -0.05 0.50 -0.75 4.34 4.03 3k7dA1 ALA 560 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 3k7dA1 ALA 561 H 0.01 0.36 -0.28 -0.55 8.40 7.94 3k7dA1 ALA 561 HA 0.01 0.01 0.48 -0.75 4.34 4.09 3k7dA1 ALA 561 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 3k7dA1 SER 562 H -0.01 0.29 -0.36 -0.55 8.46 7.84 3k7dA1 SER 562 HA -0.04 0.21 0.87 -0.75 4.49 4.77 3k7dA1 SER 562 HB2 -0.04 0.10 -0.12 -0.04 3.95 3.84 3k7dA1 SER 562 HB3 -0.03 0.06 0.05 -0.04 3.93 3.97 3k7dA1 PRO 563 HA -0.03 0.06 0.64 -0.51 4.44 4.60 3k7dA1 PRO 563 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.19 3k7dA1 PRO 563 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 3k7dA1 PRO 563 HG2 -0.05 -0.03 -0.21 -0.04 2.03 1.69 3k7dA1 PRO 563 HG3 -0.04 0.11 0.05 -0.04 2.03 2.11 3k7dA1 PRO 563 HD2 -0.06 0.30 0.43 -0.04 3.68 4.31 3k7dA1 PRO 563 HD3 -0.03 0.14 0.11 -0.04 3.65 3.83 3k7dA1 MET 564 H -0.07 0.49 -0.11 -0.55 8.47 8.23 3k7dA1 MET 564 HA -0.05 0.05 0.39 -0.75 4.52 4.15 3k7dA1 MET 564 HB2 -0.11 0.20 0.15 -0.04 2.15 2.35 3k7dA1 MET 564 HB3 -0.15 -0.04 0.13 -0.04 2.03 1.93 3k7dA1 MET 564 HG2 -0.11 -0.03 -0.13 -0.04 2.63 2.31 3k7dA1 MET 564 HG3 -0.08 -0.01 0.02 -0.04 2.56 2.45 3k7dA1 MET 564 HE3 -0.74 0.00 -0.06 -0.04 2.10 1.26 3k7dA1 ILE 565 H -0.08 0.19 -0.18 -0.55 8.25 7.63 3k7dA1 ILE 565 HA -0.05 0.02 0.43 -0.75 4.18 3.82 3k7dA1 ILE 565 HB -0.04 0.20 0.04 -0.04 1.89 2.06 3k7dA1 ILE 565 HG12 -0.07 0.00 -0.01 -0.04 1.49 1.37 3k7dA1 ILE 565 HG13 -0.11 -0.10 -0.02 -0.04 1.21 0.94 3k7dA1 ILE 565 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3k7dA1 ILE 565 HD13 -0.05 0.01 -0.11 -0.04 0.88 0.70 3k7dA1 ALA 566 H -0.03 0.55 -0.12 -0.55 8.40 8.25 3k7dA1 ALA 566 HA -0.02 -0.01 0.29 -0.75 4.34 3.85 3k7dA1 ALA 566 HB3 -0.02 0.03 0.14 -0.04 1.41 1.51 3k7dA1 SER 567 H -0.03 0.78 -0.15 -0.55 8.46 8.51 3k7dA1 SER 567 HA -0.03 -0.01 0.31 -0.75 4.49 4.00 3k7dA1 SER 567 HB2 -0.03 0.15 0.15 -0.04 3.95 4.19 3k7dA1 SER 567 HB3 -0.03 -0.08 -0.02 -0.04 3.93 3.76 3k7dA1 GLN 568 H -0.01 0.49 -0.22 -0.55 8.47 8.18 3k7dA1 GLN 568 HA 0.06 0.01 0.44 -0.75 4.36 4.11 3k7dA1 GLN 568 HB2 0.05 0.02 0.10 -0.04 2.15 2.28 3k7dA1 GLN 568 HB3 0.02 0.06 0.19 -0.04 2.02 2.26 3k7dA1 GLN 568 HG2 0.20 -0.02 -0.15 -0.04 2.40 2.38 3k7dA1 GLN 568 HG3 0.27 -0.02 0.04 -0.04 2.39 2.64 3k7dA1 GLN 568 HE21 -0.04 -0.04 0.02 -0.04 6.97 6.87 3k7dA1 GLN 568 HE22 -0.04 -0.04 0.05 -0.04 7.69 7.61 3k7dA1 LEU 569 H 0.01 0.70 -0.06 -0.55 8.37 8.48 3k7dA1 LEU 569 HA 0.06 0.01 0.11 -0.75 4.35 3.78 3k7dA1 LEU 569 HB2 0.00 0.15 0.00 -0.04 1.64 1.75 3k7dA1 LEU 569 HB3 0.01 -0.08 -0.08 -0.04 1.64 1.46 3k7dA1 LEU 569 HG -0.00 0.05 -0.02 -0.04 1.64 1.63 3k7dA1 LEU 569 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 3k7dA1 LEU 569 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.67 3k7dA1 ALA 570 H -0.01 0.44 -0.37 -0.55 8.40 7.90 3k7dA1 ALA 570 HA 0.00 0.04 0.69 -0.75 4.34 4.32 3k7dA1 ALA 570 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 3k7dA1 ARG 571 H -0.11 0.47 -0.15 -0.55 8.46 8.12 3k7dA1 ARG 571 HA -0.20 0.01 0.36 -0.75 4.34 3.75 3k7dA1 ARG 571 HB2 -0.29 0.12 0.17 -0.04 1.90 1.87 3k7dA1 ARG 571 HB3 -1.05 0.00 0.10 -0.04 1.80 0.81 3k7dA1 ARG 571 HG2 -0.63 -0.02 0.00 -0.04 1.67 0.99 3k7dA1 ARG 571 HG3 -0.26 -0.03 0.07 -0.04 1.67 1.42 3k7dA1 ARG 571 HD2 -0.16 -0.05 -0.00 -0.04 3.22 2.96 3k7dA1 ARG 571 HD3 -0.14 -0.04 0.00 -0.04 3.22 3.01 3k7dA1 TYR 572 H -0.03 0.72 -0.05 -0.55 8.29 8.38 3k7dA1 TYR 572 HA 0.04 0.16 0.80 -0.75 4.56 4.81 3k7dA1 TYR 572 HB2 0.00 -0.00 0.14 -0.04 3.06 3.16 3k7dA1 TYR 572 HB3 0.02 -0.12 0.06 -0.04 2.98 2.90 3k7dA1 TYR 572 HD2 0.00 -0.02 0.00 -0.04 7.15 7.10 3k7dA1 TYR 572 HE2 -0.00 -0.03 -0.15 -0.04 6.85 6.62 3k7dA1 PRO 573 HA 0.12 0.24 0.26 -0.51 4.44 4.54 3k7dA1 PRO 573 HB2 0.63 -0.11 -0.00 -0.04 2.28 2.75 3k7dA1 PRO 573 HB3 0.20 0.16 0.07 -0.04 2.02 2.41 3k7dA1 PRO 573 HG2 0.32 -0.10 0.01 -0.04 2.03 2.22 3k7dA1 PRO 573 HG3 0.08 0.11 0.02 -0.04 2.03 2.20 3k7dA1 PRO 573 HD2 0.14 0.01 0.12 -0.04 3.68 3.91 3k7dA1 PRO 573 HD3 0.05 0.43 -0.25 -0.04 3.65 3.84 3k7dA1 LEU 574 H 0.20 0.17 -0.42 -0.55 8.37 7.77 3k7dA1 LEU 574 HA -0.08 0.03 0.41 -0.75 4.35 3.96 3k7dA1 LEU 574 HB2 0.06 -0.02 0.09 -0.04 1.64 1.73 3k7dA1 LEU 574 HB3 0.15 -0.00 0.06 -0.04 1.64 1.81 3k7dA1 LEU 574 HG 0.15 0.01 -0.14 -0.04 1.64 1.62 3k7dA1 LEU 574 HD13 0.06 0.01 -0.23 -0.04 0.93 0.73 3k7dA1 LEU 574 HD23 0.13 0.00 -0.04 -0.04 0.89 0.94 3k7dA1 LEU 575 H 0.06 0.62 -0.45 -0.55 8.37 8.05 3k7dA1 LEU 575 HA -0.03 0.04 0.55 -0.75 4.35 4.16 3k7dA1 LEU 575 HB2 0.02 0.13 -0.04 -0.04 1.64 1.71 3k7dA1 LEU 575 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.52 3k7dA1 LEU 575 HG 0.05 0.10 -0.01 -0.04 1.64 1.74 3k7dA1 LEU 575 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.78 3k7dA1 LEU 575 HD23 -0.08 -0.03 -0.14 -0.04 0.89 0.61 3k7dA1 LEU 576 H -0.07 0.62 -0.28 -0.55 8.37 8.10 3k7dA1 LEU 576 HA -0.06 0.03 0.36 -0.75 4.35 3.93 3k7dA1 LEU 576 HB2 -0.18 -0.00 0.07 -0.04 1.64 1.48 3k7dA1 LEU 576 HB3 -0.08 -0.05 0.03 -0.04 1.64 1.51 3k7dA1 LEU 576 HG -0.02 0.46 0.21 -0.04 1.64 2.24 3k7dA1 LEU 576 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 3k7dA1 LEU 576 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.75 3k7dA1 ASP 577 H -0.10 0.29 -0.41 -0.55 8.40 7.63 3k7dA1 ASP 577 HA -0.11 0.01 0.36 -0.75 4.63 4.14 3k7dA1 ASP 577 HB2 -0.06 0.09 0.10 -0.04 2.71 2.80 3k7dA1 ASP 577 HB3 -0.04 0.02 0.00 -0.04 2.70 2.64 3k7dA1 GLU 578 H -0.08 0.48 -0.24 -0.55 8.60 8.21 3k7dA1 GLU 578 HA -0.11 0.01 0.32 -0.75 4.29 3.76 3k7dA1 GLU 578 HB2 -0.11 0.12 0.04 -0.04 2.09 2.09 3k7dA1 GLU 578 HB3 -0.15 -0.03 0.00 -0.04 1.99 1.77 3k7dA1 GLU 578 HG2 -0.09 0.02 0.10 -0.04 2.34 2.33 3k7dA1 GLU 578 HG3 -0.12 0.03 0.05 -0.04 2.34 2.26 3k7dA1 LEU 579 H -0.10 0.42 -0.35 -0.55 8.37 7.79 3k7dA1 LEU 579 HA -0.15 0.04 0.27 -0.75 4.35 3.76 3k7dA1 LEU 579 HB2 -0.05 0.11 0.06 -0.04 1.64 1.72 3k7dA1 LEU 579 HB3 -0.00 -0.04 0.16 -0.04 1.64 1.72 3k7dA1 LEU 579 HG -0.07 0.04 -0.03 -0.04 1.64 1.54 3k7dA1 LEU 579 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 3k7dA1 LEU 579 HD23 -0.07 -0.01 -0.17 -0.04 0.89 0.59 3k7dA1 LEU 580 H -0.13 0.46 -0.53 -0.55 8.37 7.61 3k7dA1 LEU 580 HA -0.15 0.05 0.66 -0.75 4.35 4.15 3k7dA1 LEU 580 HB2 -0.21 0.16 0.06 -0.04 1.64 1.60 3k7dA1 LEU 580 HB3 -0.38 -0.08 0.15 -0.04 1.64 1.29 3k7dA1 LEU 580 HG -0.20 0.14 -0.06 -0.04 1.64 1.48 3k7dA1 LEU 580 HD13 -0.33 -0.02 -0.02 -0.04 0.93 0.52 3k7dA1 LEU 580 HD23 -0.57 -0.02 -0.05 -0.04 0.89 0.22 3k7dA1 ASP 581 H -0.13 0.36 -0.45 -0.55 8.40 7.63 3k7dA1 ASP 581 HA -0.07 0.14 0.59 -0.75 4.63 4.55 3k7dA1 ASP 581 HB2 -0.09 0.12 -0.15 -0.04 2.71 2.55 3k7dA1 ASP 581 HB3 -0.09 0.03 0.14 -0.04 2.70 2.73 3k7dA1 PRO 582 HA -0.22 0.09 0.32 -0.51 4.44 4.13 3k7dA1 PRO 582 HB2 0.05 0.02 -0.06 -0.04 2.28 2.25 3k7dA1 PRO 582 HB3 0.03 0.07 0.04 -0.04 2.02 2.13 3k7dA1 PRO 582 HG2 0.14 0.04 -0.00 -0.04 2.03 2.16 3k7dA1 PRO 582 HG3 -0.02 0.12 -0.01 -0.04 2.03 2.07 3k7dA1 PRO 582 HD2 -0.01 0.10 0.08 -0.04 3.68 3.81 3k7dA1 PRO 582 HD3 -0.03 0.22 -0.20 -0.04 3.65 3.60 3k7dA1 ASN 583 H -0.03 0.09 -0.40 -0.55 8.53 7.65 3k7dA1 ASN 583 HA 0.02 0.13 0.51 -0.75 4.76 4.67 3k7dA1 ASN 583 HB2 -0.02 -0.01 0.01 -0.04 2.88 2.82 3k7dA1 ASN 583 HB3 -0.01 0.03 0.02 -0.04 2.79 2.79 3k7dA1 ASN 583 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 3k7dA1 ASN 583 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 3k7dA1 THR 584 H -0.07 0.30 -0.10 -0.55 8.28 7.87 3k7dA1 THR 584 HA -0.06 0.25 0.86 -0.75 4.39 4.69 3k7dA1 THR 584 HB -0.07 0.01 0.04 -0.04 4.32 4.26 3k7dA1 THR 584 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.04 3k7dA1 LEU 585 H -0.17 0.37 0.04 -0.55 8.37 8.06 3k7dA1 LEU 585 HA -0.27 0.03 0.27 -0.75 4.35 3.63 3k7dA1 LEU 585 HB2 -0.35 0.15 -0.08 -0.04 1.64 1.32 3k7dA1 LEU 585 HB3 -0.64 -0.05 -0.02 -0.04 1.64 0.89 3k7dA1 LEU 585 HG -1.22 0.01 -0.25 -0.04 1.64 0.14 3k7dA1 LEU 585 HD13 -0.30 -0.01 -0.14 -0.04 0.93 0.45 3k7dA1 LEU 585 HD23 -0.51 -0.01 -0.13 -0.04 0.89 0.19 3k7dA1 TYR 586 H -0.07 0.17 -0.52 -0.55 8.29 7.33 3k7dA1 TYR 586 HA -0.07 0.18 0.69 -0.75 4.56 4.62 3k7dA1 TYR 586 HB2 -0.07 0.10 -0.03 -0.04 3.06 3.02 3k7dA1 TYR 586 HB3 -0.05 -0.05 0.03 -0.04 2.98 2.88 3k7dA1 TYR 586 HD2 -0.10 0.11 -0.15 -0.04 7.15 6.97 3k7dA1 TYR 586 HE2 -0.30 -0.01 -0.06 -0.04 6.85 6.45 3k7dA1 GLN 587 H -0.02 0.12 -0.41 -0.55 8.47 7.62 3k7dA1 GLN 587 HA -0.00 0.20 0.91 -0.75 4.36 4.71 3k7dA1 GLN 587 HB2 -0.02 -0.01 0.23 -0.04 2.15 2.31 3k7dA1 GLN 587 HB3 -0.01 -0.05 0.08 -0.04 2.02 1.99 3k7dA1 GLN 587 HG2 0.04 -0.13 -0.37 -0.04 2.40 1.90 3k7dA1 GLN 587 HG3 0.01 0.36 0.14 -0.04 2.39 2.86 3k7dA1 GLN 587 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.86 3k7dA1 GLN 587 HE22 0.02 0.06 -0.10 -0.04 7.69 7.63 3k7dA1 PRO 588 HA -0.08 0.11 0.35 -0.51 4.44 4.31 3k7dA1 PRO 588 HB2 -0.21 0.04 -0.14 -0.04 2.28 1.93 3k7dA1 PRO 588 HB3 -0.11 -0.00 -0.17 -0.04 2.02 1.70 3k7dA1 PRO 588 HG2 -0.31 -0.03 -0.09 -0.04 2.03 1.55 3k7dA1 PRO 588 HG3 -0.13 0.07 -0.11 -0.04 2.03 1.82 3k7dA1 PRO 588 HD2 -0.05 0.03 -0.00 -0.04 3.68 3.61 3k7dA1 PRO 588 HD3 -0.04 0.33 0.03 -0.04 3.65 3.94 3k7dA1 THR 589 H -0.09 0.08 0.06 -0.55 8.28 7.78 3k7dA1 THR 589 HA -0.15 0.03 0.20 -0.75 4.39 3.73 3k7dA1 THR 589 HB -0.96 -0.02 0.06 -0.04 4.32 3.36 3k7dA1 THR 589 HG23 -0.41 0.03 -0.15 -0.04 1.22 0.65 3k7dA1 ALA 590 H -0.10 0.13 0.13 -0.55 8.40 8.02 3k7dA1 ALA 590 HA -0.00 0.11 0.56 -0.75 4.34 4.26 3k7dA1 ALA 590 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 3k7dA1 THR 591 H -0.12 0.19 0.15 -0.55 8.28 7.95 3k7dA1 THR 591 HA 0.00 0.15 0.26 -0.75 4.39 4.05 3k7dA1 THR 591 HB -1.37 0.02 0.08 -0.04 4.32 3.01 3k7dA1 THR 591 HG23 -0.35 0.02 0.05 -0.04 1.22 0.89 3k7dA1 ASP 592 H -0.26 0.05 -0.49 -0.55 8.40 7.15 3k7dA1 ASP 592 HA -0.40 0.23 0.87 -0.75 4.63 4.58 3k7dA1 ASP 592 HB2 -0.19 0.03 0.16 -0.04 2.71 2.67 3k7dA1 ASP 592 HB3 -0.34 0.01 -0.00 -0.04 2.70 2.33 3k7dA1 ALA 593 H -0.13 0.60 -0.26 -0.55 8.40 8.07 3k7dA1 ALA 593 HA -0.03 0.17 0.93 -0.75 4.34 4.65 3k7dA1 ALA 593 HB3 -0.09 0.03 0.02 -0.04 1.41 1.32 3k7dA1 TYR 594 H 0.13 0.22 -0.08 -0.55 8.29 8.01 3k7dA1 TYR 594 HA 0.20 0.09 0.46 -0.75 4.56 4.56 3k7dA1 TYR 594 HB2 0.16 0.05 0.03 -0.04 3.06 3.26 3k7dA1 TYR 594 HB3 0.23 0.05 -0.04 -0.04 2.98 3.18 3k7dA1 TYR 594 HD2 0.16 0.06 -0.01 -0.04 7.15 7.32 3k7dA1 TYR 594 HE2 0.07 -0.01 -0.06 -0.04 6.85 6.82 3k7dA1 ARG 595 H 0.16 0.12 -0.22 -0.55 8.46 7.97 3k7dA1 ARG 595 HA 0.08 0.15 0.47 -0.75 4.34 4.29 3k7dA1 ARG 595 HB2 0.08 -0.01 0.06 -0.04 1.90 1.99 3k7dA1 ARG 595 HB3 0.06 0.04 0.01 -0.04 1.80 1.88 3k7dA1 ARG 595 HG2 0.12 0.07 0.04 -0.04 1.67 1.85 3k7dA1 ARG 595 HG3 0.18 -0.05 -0.00 -0.04 1.67 1.75 3k7dA1 ARG 595 HD2 0.18 0.04 -0.03 -0.04 3.22 3.37 3k7dA1 ARG 595 HD3 0.12 -0.00 -0.00 -0.04 3.22 3.30 3k7dA1 ASP 596 H 0.04 0.07 -0.23 -0.55 8.40 7.74 3k7dA1 ASP 596 HA 0.01 0.06 0.32 -0.75 4.63 4.26 3k7dA1 ASP 596 HB2 0.00 0.06 0.14 -0.04 2.71 2.87 3k7dA1 ASP 596 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 3k7dA1 GLU 597 H 0.04 0.60 -0.13 -0.55 8.60 8.56 3k7dA1 GLU 597 HA 0.07 0.03 0.46 -0.75 4.29 4.10 3k7dA1 GLU 597 HB2 0.22 0.05 0.12 -0.04 2.09 2.44 3k7dA1 GLU 597 HB3 0.27 0.00 -0.00 -0.04 1.99 2.21 3k7dA1 GLU 597 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 3k7dA1 GLU 597 HG3 -0.05 -0.06 -0.06 -0.04 2.34 2.14 3k7dA1 LEU 598 H -0.12 0.52 -0.15 -0.55 8.37 8.07 3k7dA1 LEU 598 HA -0.89 0.04 0.51 -0.75 4.35 3.26 3k7dA1 LEU 598 HB2 -0.67 0.06 0.11 -0.04 1.64 1.10 3k7dA1 LEU 598 HB3 -0.20 0.11 0.14 -0.04 1.64 1.65 3k7dA1 LEU 598 HG -0.18 -0.01 -0.17 -0.04 1.64 1.24 3k7dA1 LEU 598 HD13 -0.55 -0.02 -0.00 -0.04 0.93 0.31 3k7dA1 LEU 598 HD23 -0.10 0.00 -0.08 -0.04 0.89 0.67 3k7dA1 ARG 599 H -0.06 0.51 -0.20 -0.55 8.46 8.16 3k7dA1 ARG 599 HA -0.03 0.01 0.27 -0.75 4.34 3.83 3k7dA1 ARG 599 HB2 -0.01 0.17 0.20 -0.04 1.90 2.22 3k7dA1 ARG 599 HB3 -0.01 -0.04 -0.04 -0.04 1.80 1.67 3k7dA1 ARG 599 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.61 3k7dA1 ARG 599 HG3 -0.00 0.08 -0.01 -0.04 1.67 1.70 3k7dA1 ARG 599 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 3k7dA1 ARG 599 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 3k7dA1 GLN 600 H 0.01 0.36 -0.38 -0.55 8.47 7.91 3k7dA1 GLN 600 HA 0.01 0.01 0.30 -0.75 4.36 3.93 3k7dA1 GLN 600 HB2 0.02 -0.06 0.07 -0.04 2.15 2.14 3k7dA1 GLN 600 HB3 0.04 0.14 0.19 -0.04 2.02 2.34 3k7dA1 GLN 600 HG2 0.05 -0.04 -0.01 -0.04 2.40 2.36 3k7dA1 GLN 600 HG3 0.08 0.06 -0.25 -0.04 2.39 2.25 3k7dA1 GLN 600 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 3k7dA1 GLN 600 HE22 0.02 0.02 -0.04 -0.04 7.69 7.65 3k7dA1 TYR 601 H 0.11 0.45 -0.16 -0.55 8.29 8.14 3k7dA1 TYR 601 HA 0.03 0.01 0.43 -0.75 4.56 4.28 3k7dA1 TYR 601 HB2 0.14 0.05 0.12 -0.04 3.06 3.33 3k7dA1 TYR 601 HB3 -0.10 0.07 0.12 -0.04 2.98 3.03 3k7dA1 TYR 601 HD2 0.08 0.01 -0.07 -0.04 7.15 7.14 3k7dA1 TYR 601 HE2 0.07 0.04 0.02 -0.04 6.85 6.94 3k7dA1 LEU 602 H -0.01 0.45 -0.42 -0.55 8.37 7.84 3k7dA1 LEU 602 HA -0.10 0.06 0.58 -0.75 4.35 4.14 3k7dA1 LEU 602 HB2 -0.03 0.13 0.06 -0.04 1.64 1.76 3k7dA1 LEU 602 HB3 -0.03 -0.07 0.07 -0.04 1.64 1.58 3k7dA1 LEU 602 HG -0.01 0.12 -0.07 -0.04 1.64 1.64 3k7dA1 LEU 602 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 3k7dA1 LEU 602 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 3k7dA1 LEU 603 H -0.05 0.33 -0.40 -0.55 8.37 7.71 3k7dA1 LEU 603 HA -0.03 0.03 0.28 -0.75 4.35 3.88 3k7dA1 LEU 603 HB2 -0.04 0.19 0.17 -0.04 1.64 1.92 3k7dA1 LEU 603 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 3k7dA1 LEU 603 HG -0.01 0.12 0.06 -0.04 1.64 1.77 3k7dA1 LEU 603 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.88 3k7dA1 LEU 603 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 3k7dA1 ARG 604 H -0.10 0.17 -0.17 -0.55 8.46 7.81 3k7dA1 ARG 604 HA -0.04 0.03 0.28 -0.75 4.34 3.85 3k7dA1 ARG 604 HB2 -0.06 -0.04 0.08 -0.04 1.90 1.84 3k7dA1 ARG 604 HB3 -0.07 -0.03 0.07 -0.04 1.80 1.73 3k7dA1 ARG 604 HG2 -0.18 0.10 -0.02 -0.04 1.67 1.53 3k7dA1 ARG 604 HG3 -0.12 -0.02 -0.15 -0.04 1.67 1.34 3k7dA1 ARG 604 HD2 -0.11 -0.02 0.01 -0.04 3.22 3.06 3k7dA1 ARG 604 HD3 -0.21 0.04 0.00 -0.04 3.22 3.01 3k7dA1 VAL 605 H -0.06 0.46 -0.67 -0.55 8.24 7.42 3k7dA1 VAL 605 HA -0.04 0.06 0.28 -0.75 4.13 3.68 3k7dA1 VAL 605 HB -0.04 0.13 0.04 -0.04 2.12 2.21 3k7dA1 VAL 605 HG13 -0.02 0.01 -0.27 -0.04 0.97 0.65 3k7dA1 VAL 605 HG23 -0.09 -0.02 -0.08 -0.04 0.95 0.72 3k7dA1 PRO 606 HA -0.01 0.05 0.52 -0.51 4.44 4.48 3k7dA1 PRO 606 HB2 -0.01 -0.11 0.10 -0.04 2.28 2.22 3k7dA1 PRO 606 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 3k7dA1 PRO 606 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.06 3k7dA1 PRO 606 HG3 -0.01 0.10 0.13 -0.04 2.03 2.21 3k7dA1 PRO 606 HD2 -0.01 0.00 0.17 -0.04 3.68 3.80 3k7dA1 PRO 606 HD3 -0.02 0.27 0.27 -0.04 3.65 4.12 3k7dA1 GLU 607 H -0.01 0.16 0.24 -0.55 8.60 8.44 3k7dA1 GLU 607 HA -0.01 0.17 0.44 -0.75 4.29 4.13 3k7dA1 GLU 607 HB2 -0.01 0.09 0.16 -0.04 2.09 2.29 3k7dA1 GLU 607 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 3k7dA1 GLU 607 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 3k7dA1 GLU 607 HG3 0.00 -0.02 0.11 -0.04 2.34 2.40 3k7dA1 ASP 608 H -0.01 0.03 -0.28 -0.55 8.40 7.59 3k7dA1 ASP 608 HA -0.01 0.17 0.48 -0.75 4.63 4.52 3k7dA1 ASP 608 HB2 -0.01 0.01 0.10 -0.04 2.71 2.76 3k7dA1 ASP 608 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 3k7dA1 ASP 609 H -0.01 0.45 -0.63 -0.55 8.40 7.66 3k7dA1 ASP 609 HA -0.01 0.16 0.87 -0.75 4.63 4.90 3k7dA1 ASP 609 HB2 -0.01 0.00 -0.09 -0.04 2.71 2.57 3k7dA1 ASP 609 HB3 -0.00 0.10 0.15 -0.04 2.70 2.91 3k7dA1 GLU 610 H -0.01 0.26 0.11 -0.55 8.60 8.42 3k7dA1 GLU 610 HA -0.00 0.12 0.27 -0.75 4.29 3.92 3k7dA1 GLU 610 HB2 -0.01 0.08 0.09 -0.04 2.09 2.21 3k7dA1 GLU 610 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 3k7dA1 GLU 610 HG2 0.03 -0.01 -0.20 -0.04 2.34 2.12 3k7dA1 GLU 610 HG3 0.02 0.01 -0.09 -0.04 2.34 2.24 3k7dA1 GLU 611 H 0.01 0.09 -0.09 -0.55 8.60 8.07 3k7dA1 GLU 611 HA 0.02 0.11 0.30 -0.75 4.29 3.97 3k7dA1 GLU 611 HB2 0.02 0.06 0.08 -0.04 2.09 2.21 3k7dA1 GLU 611 HB3 0.01 -0.03 0.10 -0.04 1.99 2.04 3k7dA1 GLU 611 HG2 0.02 0.01 -0.06 -0.04 2.34 2.26 3k7dA1 GLU 611 HG3 0.02 -0.01 -0.24 -0.04 2.34 2.07 3k7dA1 GLN 612 H 0.01 0.10 -0.24 -0.55 8.47 7.79 3k7dA1 GLN 612 HA 0.02 0.04 0.47 -0.75 4.36 4.12 3k7dA1 GLN 612 HB2 -0.00 0.12 0.13 -0.04 2.15 2.36 3k7dA1 GLN 612 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 3k7dA1 GLN 612 HG2 0.01 0.00 0.01 -0.04 2.40 2.38 3k7dA1 GLN 612 HG3 0.01 -0.09 0.02 -0.04 2.39 2.29 3k7dA1 GLN 612 HE21 -0.00 0.02 0.03 -0.04 6.97 6.98 3k7dA1 GLN 612 HE22 0.00 -0.05 0.02 -0.04 7.69 7.62 3k7dA1 GLN 613 H 0.00 0.62 -0.02 -0.55 8.47 8.52 3k7dA1 GLN 613 HA 0.01 0.03 0.43 -0.75 4.36 4.07 3k7dA1 GLN 613 HB2 -0.00 0.09 0.13 -0.04 2.15 2.33 3k7dA1 GLN 613 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.90 3k7dA1 GLN 613 HG2 -0.00 0.15 0.00 -0.04 2.40 2.51 3k7dA1 GLN 613 HG3 -0.00 -0.04 -0.12 -0.04 2.39 2.19 3k7dA1 GLN 613 HE21 -0.01 0.06 -0.18 -0.04 6.97 6.80 3k7dA1 GLN 613 HE22 -0.01 0.33 -0.38 -0.04 7.69 7.59 3k7dA1 LEU 614 H 0.01 0.70 -0.08 -0.55 8.37 8.46 3k7dA1 LEU 614 HA 0.00 0.04 0.41 -0.75 4.35 4.05 3k7dA1 LEU 614 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 3k7dA1 LEU 614 HB3 0.01 -0.00 -0.18 -0.04 1.64 1.43 3k7dA1 LEU 614 HG -0.02 0.13 -0.00 -0.04 1.64 1.71 3k7dA1 LEU 614 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 3k7dA1 LEU 614 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.70 3k7dA1 GLU 615 H 0.03 0.51 -0.13 -0.55 8.60 8.46 3k7dA1 GLU 615 HA 0.04 0.00 0.44 -0.75 4.29 4.02 3k7dA1 GLU 615 HB2 0.04 -0.05 0.14 -0.04 2.09 2.18 3k7dA1 GLU 615 HB3 0.04 0.11 0.23 -0.04 1.99 2.33 3k7dA1 GLU 615 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 3k7dA1 GLU 615 HG3 0.06 0.05 -0.19 -0.04 2.34 2.22 3k7dA1 ALA 616 H 0.05 0.63 -0.17 -0.55 8.40 8.37 3k7dA1 ALA 616 HA 0.19 -0.03 0.30 -0.75 4.34 4.04 3k7dA1 ALA 616 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 3k7dA1 LEU 617 H 0.08 0.50 -0.20 -0.55 8.37 8.21 3k7dA1 LEU 617 HA 0.14 -0.02 0.42 -0.75 4.35 4.14 3k7dA1 LEU 617 HB2 0.05 0.19 0.10 -0.04 1.64 1.94 3k7dA1 LEU 617 HB3 0.09 -0.07 0.00 -0.04 1.64 1.62 3k7dA1 LEU 617 HG 0.03 0.28 0.07 -0.04 1.64 1.97 3k7dA1 LEU 617 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3k7dA1 LEU 617 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 3k7dA1 ARG 618 H 0.06 0.43 -0.24 -0.55 8.46 8.15 3k7dA1 ARG 618 HA -0.02 0.05 0.47 -0.75 4.34 4.09 3k7dA1 ARG 618 HB2 0.02 0.02 0.11 -0.04 1.90 2.01 3k7dA1 ARG 618 HB3 -0.04 0.15 -0.09 -0.04 1.80 1.78 3k7dA1 ARG 618 HG2 -0.00 0.09 -0.53 -0.04 1.67 1.19 3k7dA1 ARG 618 HG3 0.02 -0.08 -0.12 -0.04 1.67 1.45 3k7dA1 ARG 618 HD2 0.02 -0.02 -0.21 -0.04 3.22 2.98 3k7dA1 ARG 618 HD3 0.03 -0.01 -0.32 -0.04 3.22 2.88 3k7dA1 GLN 619 H 0.08 0.58 -0.08 -0.55 8.47 8.50 3k7dA1 GLN 619 HA -0.06 -0.00 0.35 -0.75 4.36 3.89 3k7dA1 GLN 619 HB2 0.30 0.13 0.15 -0.04 2.15 2.69 3k7dA1 GLN 619 HB3 0.16 -0.07 0.01 -0.04 2.02 2.08 3k7dA1 GLN 619 HG2 0.07 -0.07 -0.01 -0.04 2.40 2.35 3k7dA1 GLN 619 HG3 0.09 0.32 0.02 -0.04 2.39 2.78 3k7dA1 GLN 619 HE21 0.08 -0.03 -0.05 -0.04 6.97 6.93 3k7dA1 GLN 619 HE22 0.09 -0.04 -0.06 -0.04 7.69 7.64 3k7dA1 PHE 620 H 0.17 0.69 -0.09 -0.55 8.34 8.56 3k7dA1 PHE 620 HA -0.49 -0.03 0.37 -0.75 4.62 3.70 3k7dA1 PHE 620 HB2 -0.18 0.05 0.09 -0.04 3.15 3.07 3k7dA1 PHE 620 HB3 -0.03 0.12 0.13 -0.04 3.06 3.24 3k7dA1 PHE 620 HD2 -0.27 0.05 -0.10 -0.04 7.28 6.92 3k7dA1 PHE 620 HE2 0.07 -0.01 -0.15 -0.04 7.38 7.26 3k7dA1 PHE 620 HZ 0.11 -0.06 -0.02 -0.04 7.32 7.31 3k7dA1 LYS 621 H 0.05 0.60 -0.20 -0.55 8.42 8.31 3k7dA1 LYS 621 HA -0.07 -0.06 0.37 -0.75 4.32 3.81 3k7dA1 LYS 621 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 3k7dA1 LYS 621 HB3 -0.11 0.15 0.21 -0.04 1.79 2.01 3k7dA1 LYS 621 HG2 -0.12 -0.12 -0.06 -0.04 1.46 1.13 3k7dA1 LYS 621 HG3 -0.07 -0.09 0.03 -0.04 1.46 1.28 3k7dA1 LYS 621 HD2 -0.41 0.13 0.13 -0.04 1.69 1.50 3k7dA1 LYS 621 HD3 -0.24 0.01 0.04 -0.04 1.68 1.45 3k7dA1 LYS 621 HE2 -0.24 -0.09 0.03 -0.04 2.99 2.65 3k7dA1 LYS 621 HE3 -0.98 -0.11 0.04 -0.04 2.99 1.90 3k7dA1 GLN 622 H -0.19 0.63 -0.04 -0.55 8.47 8.32 3k7dA1 GLN 622 HA -0.18 -0.01 0.37 -0.75 4.36 3.79 3k7dA1 GLN 622 HB2 -0.30 0.07 0.13 -0.04 2.15 2.02 3k7dA1 GLN 622 HB3 -0.33 -0.07 0.05 -0.04 2.02 1.62 3k7dA1 GLN 622 HG2 -0.39 0.22 0.14 -0.04 2.40 2.32 3k7dA1 GLN 622 HG3 -1.16 -0.00 0.03 -0.04 2.39 1.21 3k7dA1 GLN 622 HE21 -0.09 -0.05 0.02 -0.04 6.97 6.81 3k7dA1 GLN 622 HE22 -0.28 0.16 0.06 -0.04 7.69 7.59 3k7dA1 ALA 623 H -0.24 0.63 -0.19 -0.55 8.40 8.06 3k7dA1 ALA 623 HA -0.16 -0.01 0.45 -0.75 4.34 3.87 3k7dA1 ALA 623 HB3 -0.29 0.02 0.08 -0.04 1.41 1.17 3k7dA1 GLN 624 H -0.37 0.64 -0.07 -0.55 8.47 8.13 3k7dA1 GLN 624 HA -0.16 -0.02 0.45 -0.75 4.36 3.88 3k7dA1 GLN 624 HB2 -0.15 0.14 0.14 -0.04 2.15 2.23 3k7dA1 GLN 624 HB3 0.08 -0.11 0.07 -0.04 2.02 2.01 3k7dA1 GLN 624 HG2 -1.16 0.35 0.09 -0.04 2.40 1.64 3k7dA1 GLN 624 HG3 -0.36 -0.08 0.01 -0.04 2.39 1.92 3k7dA1 GLN 624 HE21 -0.28 -0.02 -0.07 -0.04 6.97 6.56 3k7dA1 GLN 624 HE22 -0.96 0.09 -0.03 -0.04 7.69 6.75 3k7dA1 LEU 625 H -0.09 0.66 -0.10 -0.55 8.37 8.28 3k7dA1 LEU 625 HA 0.08 -0.04 0.42 -0.75 4.35 4.05 3k7dA1 LEU 625 HB2 -0.03 0.13 0.12 -0.04 1.64 1.82 3k7dA1 LEU 625 HB3 0.10 -0.08 -0.01 -0.04 1.64 1.61 3k7dA1 LEU 625 HG -0.04 0.22 0.01 -0.04 1.64 1.78 3k7dA1 LEU 625 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 3k7dA1 LEU 625 HD23 0.06 -0.04 -0.00 -0.04 0.89 0.86 3k7dA1 LEU 626 H -0.07 0.56 -0.20 -0.55 8.37 8.11 3k7dA1 LEU 626 HA -0.05 -0.02 0.50 -0.75 4.35 4.02 3k7dA1 LEU 626 HB2 -0.06 0.00 0.10 -0.04 1.64 1.64 3k7dA1 LEU 626 HB3 -0.10 0.17 0.21 -0.04 1.64 1.88 3k7dA1 LEU 626 HG -0.12 0.04 -0.29 -0.04 1.64 1.22 3k7dA1 LEU 626 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.78 3k7dA1 LEU 626 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.69 3k7dA1 ARG 627 H -0.09 0.54 -0.06 -0.55 8.46 8.29 3k7dA1 ARG 627 HA -0.13 0.23 0.47 -0.75 4.34 4.16 3k7dA1 ARG 627 HB2 -0.09 0.01 0.18 -0.04 1.90 1.96 3k7dA1 ARG 627 HB3 -0.09 -0.06 -0.07 -0.04 1.80 1.54 3k7dA1 ARG 627 HG2 -0.15 0.13 -0.01 -0.04 1.67 1.59 3k7dA1 ARG 627 HG3 -0.14 -0.01 0.04 -0.04 1.67 1.52 3k7dA1 ARG 627 HD2 -0.13 -0.09 -0.11 -0.04 3.22 2.85 3k7dA1 ARG 627 HD3 -0.15 -0.06 -0.10 -0.04 3.22 2.87 3k7dA1 ILE 628 H 0.00 0.68 -0.08 -0.55 8.25 8.30 3k7dA1 ILE 628 HA -0.04 -0.01 0.35 -0.75 4.18 3.73 3k7dA1 ILE 628 HB 0.11 0.11 0.18 -0.04 1.89 2.25 3k7dA1 ILE 628 HG12 -0.02 -0.07 0.00 -0.04 1.49 1.36 3k7dA1 ILE 628 HG13 0.05 0.02 0.06 -0.04 1.21 1.30 3k7dA1 ILE 628 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.84 3k7dA1 ILE 628 HD13 0.13 -0.01 -0.17 -0.04 0.88 0.79 3k7dA1 ALA 629 H 0.09 0.69 -0.11 -0.55 8.40 8.53 3k7dA1 ALA 629 HA 0.10 -0.08 0.28 -0.75 4.34 3.89 3k7dA1 ALA 629 HB3 -0.20 0.01 0.12 -0.04 1.41 1.29 3k7dA1 ALA 630 H -0.02 0.61 -0.28 -0.55 8.40 8.16 3k7dA1 ALA 630 HA 0.05 -0.03 0.46 -0.75 4.34 4.06 3k7dA1 ALA 630 HB3 -0.15 0.04 0.09 -0.04 1.41 1.35 3k7dA1 ALA 631 H 0.03 0.73 -0.01 -0.55 8.40 8.59 3k7dA1 ALA 631 HA 0.16 0.01 0.49 -0.75 4.34 4.25 3k7dA1 ALA 631 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38 3k7dA1 ASP 632 H 0.05 0.53 -0.16 -0.55 8.40 8.27 3k7dA1 ASP 632 HA 0.05 0.15 0.51 -0.75 4.63 4.58 3k7dA1 ASP 632 HB2 0.09 0.06 0.11 -0.04 2.71 2.92 3k7dA1 ASP 632 HB3 0.08 0.15 0.20 -0.04 2.70 3.09 3k7dA1 ILE 633 H 0.06 0.59 -0.02 -0.55 8.25 8.32 3k7dA1 ILE 633 HA 0.05 -0.03 0.28 -0.75 4.18 3.73 3k7dA1 ILE 633 HB 0.06 0.15 0.24 -0.04 1.89 2.30 3k7dA1 ILE 633 HG12 0.01 -0.00 0.11 -0.04 1.49 1.56 3k7dA1 ILE 633 HG13 0.01 -0.02 -0.00 -0.04 1.21 1.15 3k7dA1 ILE 633 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 3k7dA1 ILE 633 HD13 0.03 -0.01 0.05 -0.04 0.88 0.91 3k7dA1 ALA 634 H 0.08 0.41 -0.29 -0.55 8.40 8.05 3k7dA1 ALA 634 HA -0.04 0.09 0.65 -0.75 4.34 4.29 3k7dA1 ALA 634 HB3 -0.15 -0.02 0.10 -0.04 1.41 1.30 3k7dA1 GLY 635 H 0.03 0.55 -0.33 -0.55 8.43 8.13 3k7dA1 GLY 635 HA2 0.02 -0.01 0.33 -0.51 4.01 3.85 3k7dA1 GLY 635 HA3 0.00 0.02 0.62 -0.51 4.01 4.15 3k7dA1 THR 636 H 0.01 0.23 -0.17 -0.55 8.28 7.79 3k7dA1 THR 636 HA -0.00 0.04 0.58 -0.75 4.39 4.26 3k7dA1 THR 636 HB 0.04 -0.03 0.16 -0.04 4.32 4.45 3k7dA1 THR 636 HG23 0.03 0.33 -0.00 -0.04 1.22 1.54 3k7dA1 LEU 637 H 0.02 0.48 -0.24 -0.55 8.37 8.09 3k7dA1 LEU 637 HA 0.02 0.18 0.67 -0.75 4.35 4.46 3k7dA1 LEU 637 HB2 -0.05 0.08 -0.08 -0.04 1.64 1.55 3k7dA1 LEU 637 HB3 -0.01 -0.06 -0.19 -0.04 1.64 1.33 3k7dA1 LEU 637 HG 0.03 0.11 -0.35 -0.04 1.64 1.39 3k7dA1 LEU 637 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 3k7dA1 LEU 637 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.59 3k7dA1 PRO 638 HA 0.04 0.11 0.58 -0.51 4.44 4.66 3k7dA1 PRO 638 HB2 0.05 -0.11 0.01 -0.04 2.28 2.19 3k7dA1 PRO 638 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 3k7dA1 PRO 638 HG2 0.04 0.01 0.04 -0.04 2.03 2.08 3k7dA1 PRO 638 HG3 0.03 0.12 0.02 -0.04 2.03 2.16 3k7dA1 PRO 638 HD2 0.05 0.05 0.14 -0.04 3.68 3.88 3k7dA1 PRO 638 HD3 0.03 0.31 -0.01 -0.04 3.65 3.94 3k7dA1 VAL 639 H 0.06 0.22 0.21 -0.55 8.24 8.18 3k7dA1 VAL 639 HA 0.07 0.12 0.48 -0.75 4.13 4.04 3k7dA1 VAL 639 HB 0.09 0.13 0.18 -0.04 2.12 2.49 3k7dA1 VAL 639 HG13 0.07 0.01 0.05 -0.04 0.97 1.06 3k7dA1 VAL 639 HG23 0.17 0.01 0.08 -0.04 0.95 1.18 3k7dA1 MET 640 H 0.06 0.10 -0.19 -0.55 8.47 7.90 3k7dA1 MET 640 HA 0.07 0.06 0.38 -0.75 4.52 4.27 3k7dA1 MET 640 HB2 0.05 0.02 -0.04 -0.04 2.15 2.14 3k7dA1 MET 640 HB3 0.04 0.02 0.05 -0.04 2.03 2.11 3k7dA1 MET 640 HG2 0.04 -0.05 0.05 -0.04 2.63 2.63 3k7dA1 MET 640 HG3 0.03 0.04 0.02 -0.04 2.56 2.61 3k7dA1 MET 640 HE3 0.03 0.01 0.03 -0.04 2.10 2.12 3k7dA1 LYS 641 H 0.08 0.54 -0.74 -0.55 8.42 7.75 3k7dA1 LYS 641 HA 0.13 0.12 0.84 -0.75 4.32 4.66 3k7dA1 LYS 641 HB2 0.13 0.26 0.01 -0.04 1.87 2.23 3k7dA1 LYS 641 HB3 0.31 -0.06 0.04 -0.04 1.79 2.04 3k7dA1 LYS 641 HG2 0.08 -0.05 -0.14 -0.04 1.46 1.31 3k7dA1 LYS 641 HG3 0.12 0.03 -0.01 -0.04 1.46 1.56 3k7dA1 LYS 641 HD2 0.12 -0.06 0.06 -0.04 1.69 1.76 3k7dA1 LYS 641 HD3 0.07 0.07 -0.17 -0.04 1.68 1.61 3k7dA1 LYS 641 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 3k7dA1 LYS 641 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 3k7dA1 VAL 642 H 0.05 0.48 0.04 -0.55 8.24 8.26 3k7dA1 VAL 642 HA 0.01 0.06 0.44 -0.75 4.13 3.89 3k7dA1 VAL 642 HB -0.28 0.09 0.22 -0.04 2.12 2.10 3k7dA1 VAL 642 HG13 -0.70 0.01 -0.10 -0.04 0.97 0.13 3k7dA1 VAL 642 HG23 -0.00 0.02 0.04 -0.04 0.95 0.97 3k7dA1 SER 643 H 0.07 0.18 -0.13 -0.55 8.46 8.03 3k7dA1 SER 643 HA 0.00 0.22 0.32 -0.75 4.49 4.28 3k7dA1 SER 643 HB2 0.17 -0.02 0.07 -0.04 3.95 4.13 3k7dA1 SER 643 HB3 0.16 0.09 -0.11 -0.04 3.93 4.02 3k7dA1 ASP 644 H 0.16 0.10 -0.34 -0.55 8.40 7.77 3k7dA1 ASP 644 HA 0.37 0.03 0.49 -0.75 4.63 4.77 3k7dA1 ASP 644 HB2 0.16 0.01 0.18 -0.04 2.71 3.02 3k7dA1 ASP 644 HB3 0.21 0.04 0.05 -0.04 2.70 2.96 3k7dA1 HIS 645 H 0.28 0.65 -0.04 -0.55 8.41 8.76 3k7dA1 HIS 645 HA 0.31 -0.02 0.49 -0.75 4.63 4.66 3k7dA1 HIS 645 HB2 0.08 0.11 0.16 -0.04 3.26 3.57 3k7dA1 HIS 645 HB3 0.15 -0.02 0.00 -0.04 3.20 3.28 3k7dA1 HIS 645 HD2 0.12 0.11 -0.04 -0.04 6.97 7.12 3k7dA1 HIS 645 HE1 0.08 0.26 -0.07 -0.04 7.75 7.99 3k7dA1 LEU 646 H 0.04 0.62 -0.11 -0.55 8.37 8.38 3k7dA1 LEU 646 HA -0.03 0.03 0.30 -0.75 4.35 3.88 3k7dA1 LEU 646 HB2 -0.08 0.09 0.02 -0.04 1.64 1.63 3k7dA1 LEU 646 HB3 -0.06 -0.02 -0.08 -0.04 1.64 1.44 3k7dA1 LEU 646 HG -0.20 0.09 -0.02 -0.04 1.64 1.47 3k7dA1 LEU 646 HD13 -0.58 0.00 -0.39 -0.04 0.93 -0.08 3k7dA1 LEU 646 HD23 -0.13 0.01 -0.08 -0.04 0.89 0.64 3k7dA1 THR 647 H -0.02 0.58 -0.30 -0.55 8.28 8.00 3k7dA1 THR 647 HA -0.29 -0.01 0.48 -0.75 4.39 3.81 3k7dA1 THR 647 HB -0.27 0.10 0.20 -0.04 4.32 4.31 3k7dA1 THR 647 HG23 -1.49 -0.02 -0.01 -0.04 1.22 -0.34 3k7dA1 TRP 648 H 0.02 0.64 0.10 -0.55 7.97 8.19 3k7dA1 TRP 648 HA -0.06 -0.02 0.51 -0.75 4.62 4.30 3k7dA1 TRP 648 HB2 -0.15 0.10 0.22 -0.04 3.23 3.36 3k7dA1 TRP 648 HB3 0.01 -0.01 0.12 -0.04 3.23 3.31 3k7dA1 TRP 648 HD1 0.05 0.06 -0.11 -0.04 7.22 7.18 3k7dA1 TRP 648 HE1 0.02 -0.05 0.00 -0.04 10.20 10.14 3k7dA1 TRP 648 HE3 0.13 -0.06 0.11 -0.04 7.59 7.73 3k7dA1 TRP 648 HZ2 0.02 -0.02 -0.01 -0.04 7.44 7.39 3k7dA1 TRP 648 HZ3 0.16 -0.02 0.02 -0.04 7.13 7.25 3k7dA1 TRP 648 HH2 0.17 -0.01 -0.00 -0.04 7.19 7.31 3k7dA1 LEU 649 H -0.20 0.60 -0.30 -0.55 8.37 7.92 3k7dA1 LEU 649 HA -0.33 -0.05 0.39 -0.75 4.35 3.60 3k7dA1 LEU 649 HB2 -0.45 -0.02 0.07 -0.04 1.64 1.20 3k7dA1 LEU 649 HB3 -0.11 0.15 0.17 -0.04 1.64 1.81 3k7dA1 LEU 649 HG 0.12 0.01 -0.25 -0.04 1.64 1.48 3k7dA1 LEU 649 HD13 0.19 -0.03 -0.01 -0.04 0.93 1.04 3k7dA1 LEU 649 HD23 0.02 0.01 -0.03 -0.04 0.89 0.84 3k7dA1 ALA 650 H -0.07 0.65 0.01 -0.55 8.40 8.44 3k7dA1 ALA 650 HA 0.03 0.02 0.36 -0.75 4.34 3.99 3k7dA1 ALA 650 HB3 -0.28 0.02 0.11 -0.04 1.41 1.21 3k7dA1 GLU 651 H -0.11 0.54 -0.24 -0.55 8.60 8.24 3k7dA1 GLU 651 HA -0.04 -0.01 0.45 -0.75 4.29 3.93 3k7dA1 GLU 651 HB2 0.02 0.10 0.19 -0.04 2.09 2.36 3k7dA1 GLU 651 HB3 0.03 -0.03 0.09 -0.04 1.99 2.04 3k7dA1 GLU 651 HG2 -0.23 -0.06 0.05 -0.04 2.34 2.06 3k7dA1 GLU 651 HG3 -0.40 0.18 0.06 -0.04 2.34 2.14 3k7dA1 ALA 652 H 0.12 0.61 -0.04 -0.55 8.40 8.55 3k7dA1 ALA 652 HA 0.15 -0.06 0.44 -0.75 4.34 4.12 3k7dA1 ALA 652 HB3 0.22 0.03 -0.02 -0.04 1.41 1.60 3k7dA1 MET 653 H 0.14 0.48 -0.30 -0.55 8.47 8.25 3k7dA1 MET 653 HA 0.15 0.02 0.40 -0.75 4.52 4.33 3k7dA1 MET 653 HB2 0.27 0.11 0.12 -0.04 2.15 2.61 3k7dA1 MET 653 HB3 0.38 -0.03 -0.03 -0.04 2.03 2.31 3k7dA1 MET 653 HG2 0.28 0.26 -0.07 -0.04 2.63 3.06 3k7dA1 MET 653 HG3 0.47 0.02 -0.06 -0.04 2.56 2.95 3k7dA1 MET 653 HE3 0.33 -0.05 -0.18 -0.04 2.10 2.15 3k7dA1 ILE 654 H 0.12 0.77 0.04 -0.55 8.25 8.63 3k7dA1 ILE 654 HA 0.35 -0.01 0.45 -0.75 4.18 4.22 3k7dA1 ILE 654 HB 0.08 0.17 0.18 -0.04 1.89 2.28 3k7dA1 ILE 654 HG12 0.08 -0.08 -0.05 -0.04 1.49 1.40 3k7dA1 ILE 654 HG13 0.03 0.07 0.03 -0.04 1.21 1.30 3k7dA1 ILE 654 HG23 0.14 -0.04 -0.19 -0.04 0.93 0.80 3k7dA1 ILE 654 HD13 -0.14 -0.02 -0.17 -0.04 0.88 0.50 3k7dA1 ASP 655 H 0.12 0.73 -0.13 -0.55 8.40 8.58 3k7dA1 ASP 655 HA 0.15 -0.07 0.34 -0.75 4.63 4.30 3k7dA1 ASP 655 HB2 0.19 0.03 0.13 -0.04 2.71 3.02 3k7dA1 ASP 655 HB3 0.12 0.19 0.14 -0.04 2.70 3.10 3k7dA1 ALA 656 H 0.06 0.40 -0.43 -0.55 8.40 7.88 3k7dA1 ALA 656 HA 0.01 0.01 0.45 -0.75 4.34 4.06 3k7dA1 ALA 656 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 3k7dA1 VAL 657 H -0.04 0.73 0.01 -0.55 8.24 8.39 3k7dA1 VAL 657 HA -0.15 0.03 0.55 -0.75 4.13 3.81 3k7dA1 VAL 657 HB -0.32 0.08 0.17 -0.04 2.12 2.00 3k7dA1 VAL 657 HG13 -0.61 -0.02 -0.14 -0.04 0.97 0.16 3k7dA1 VAL 657 HG23 -0.56 0.03 -0.05 -0.04 0.95 0.33 3k7dA1 VAL 658 H -0.11 0.72 -0.07 -0.55 8.24 8.24 3k7dA1 VAL 658 HA -0.11 -0.01 0.32 -0.75 4.13 3.58 3k7dA1 VAL 658 HB -0.51 0.12 0.05 -0.04 2.12 1.74 3k7dA1 VAL 658 HG13 -0.41 -0.03 -0.19 -0.04 0.97 0.30 3k7dA1 VAL 658 HG23 -0.31 0.03 -0.05 -0.04 0.95 0.58 3k7dA1 GLN 659 H -0.05 0.49 -0.28 -0.55 8.47 8.08 3k7dA1 GLN 659 HA 0.04 -0.05 0.40 -0.75 4.36 4.00 3k7dA1 GLN 659 HB2 0.03 0.04 0.14 -0.04 2.15 2.32 3k7dA1 GLN 659 HB3 0.01 0.16 0.19 -0.04 2.02 2.34 3k7dA1 GLN 659 HG2 0.03 0.00 -0.02 -0.04 2.40 2.37 3k7dA1 GLN 659 HG3 0.04 0.02 -0.25 -0.04 2.39 2.16 3k7dA1 GLN 659 HE21 0.08 -0.02 -0.01 -0.04 6.97 6.97 3k7dA1 GLN 659 HE22 0.05 0.04 -0.04 -0.04 7.69 7.70 3k7dA1 GLN 660 H -0.02 0.59 -0.17 -0.55 8.47 8.32 3k7dA1 GLN 660 HA 0.02 0.01 0.40 -0.75 4.36 4.03 3k7dA1 GLN 660 HB2 -0.02 0.08 0.12 -0.04 2.15 2.29 3k7dA1 GLN 660 HB3 -0.05 0.10 0.15 -0.04 2.02 2.18 3k7dA1 GLN 660 HG2 -0.02 -0.05 -0.18 -0.04 2.40 2.11 3k7dA1 GLN 660 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 3k7dA1 GLN 660 HE21 -0.02 0.01 -0.20 -0.04 6.97 6.72 3k7dA1 GLN 660 HE22 -0.03 0.09 -0.06 -0.04 7.69 7.65 3k7dA1 ALA 661 H -0.04 0.67 -0.10 -0.55 8.40 8.38 3k7dA1 ALA 661 HA -0.06 0.00 0.42 -0.75 4.34 3.94 3k7dA1 ALA 661 HB3 -0.11 0.02 0.04 -0.04 1.41 1.32 3k7dA1 TRP 662 H 0.17 0.63 -0.20 -0.55 7.97 8.02 3k7dA1 TRP 662 HA -0.11 -0.03 0.36 -0.75 4.62 4.09 3k7dA1 TRP 662 HB2 -0.05 0.02 0.08 -0.04 3.23 3.24 3k7dA1 TRP 662 HB3 -0.01 0.15 0.17 -0.04 3.23 3.50 3k7dA1 TRP 662 HD1 0.04 0.04 -0.19 -0.04 7.22 7.08 3k7dA1 TRP 662 HE1 0.07 0.01 -0.06 -0.04 10.20 10.17 3k7dA1 TRP 662 HE3 0.03 -0.00 -0.04 -0.04 7.59 7.54 3k7dA1 TRP 662 HZ2 0.06 0.03 -0.02 -0.04 7.44 7.48 3k7dA1 TRP 662 HZ3 0.45 0.01 -0.03 -0.04 7.13 7.51 3k7dA1 TRP 662 HH2 0.16 0.09 0.06 -0.04 7.19 7.45 3k7dA1 VAL 663 H 0.18 0.56 -0.10 -0.55 8.24 8.33 3k7dA1 VAL 663 HA 0.07 -0.02 0.37 -0.75 4.13 3.79 3k7dA1 VAL 663 HB 0.05 0.14 0.14 -0.04 2.12 2.40 3k7dA1 VAL 663 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 3k7dA1 VAL 663 HG23 0.15 0.05 0.05 -0.04 0.95 1.15 3k7dA1 GLN 664 H -0.04 0.45 -0.23 -0.55 8.47 8.11 3k7dA1 GLN 664 HA -0.08 0.03 0.45 -0.75 4.36 4.01 3k7dA1 GLN 664 HB2 -0.09 0.14 0.17 -0.04 2.15 2.32 3k7dA1 GLN 664 HB3 -0.10 -0.06 0.04 -0.04 2.02 1.86 3k7dA1 GLN 664 HG2 -0.05 -0.06 0.03 -0.04 2.40 2.28 3k7dA1 GLN 664 HG3 -0.04 0.19 0.10 -0.04 2.39 2.60 3k7dA1 GLN 664 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 3k7dA1 GLN 664 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.60 3k7dA1 MET 665 H -0.19 0.54 -0.13 -0.55 8.47 8.14 3k7dA1 MET 665 HA -0.18 0.01 0.39 -0.75 4.52 3.99 3k7dA1 MET 665 HB2 -0.53 0.10 0.16 -0.04 2.15 1.84 3k7dA1 MET 665 HB3 -0.73 -0.05 -0.03 -0.04 2.03 1.18 3k7dA1 MET 665 HG2 -0.28 0.20 0.05 -0.04 2.63 2.56 3k7dA1 MET 665 HG3 -0.60 -0.08 -0.04 -0.04 2.56 1.80 3k7dA1 MET 665 HE3 -0.12 -0.00 -0.08 -0.04 2.10 1.85 3k7dA1 VAL 666 H -0.28 0.73 -0.02 -0.55 8.24 8.12 3k7dA1 VAL 666 HA -0.08 0.14 0.41 -0.75 4.13 3.84 3k7dA1 VAL 666 HB -0.25 0.14 0.11 -0.04 2.12 2.08 3k7dA1 VAL 666 HG13 -0.05 -0.04 -0.13 -0.04 0.97 0.71 3k7dA1 VAL 666 HG23 -0.73 -0.01 -0.08 -0.04 0.95 0.09 3k7dA1 ALA 667 H -0.12 0.49 -0.30 -0.55 8.40 7.93 3k7dA1 ALA 667 HA -0.08 -0.01 0.34 -0.75 4.34 3.83 3k7dA1 ALA 667 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 3k7dA1 ARG 668 H -0.24 0.31 -0.22 -0.55 8.46 7.76 3k7dA1 ARG 668 HA -0.29 0.07 0.69 -0.75 4.34 4.06 3k7dA1 ARG 668 HB2 -0.38 -0.02 0.10 -0.04 1.90 1.56 3k7dA1 ARG 668 HB3 -0.77 0.04 0.16 -0.04 1.80 1.20 3k7dA1 ARG 668 HG2 -2.13 0.01 -0.13 -0.04 1.67 -0.62 3k7dA1 ARG 668 HG3 -0.54 -0.03 0.09 -0.04 1.67 1.15 3k7dA1 ARG 668 HD2 -0.27 -0.02 0.01 -0.04 3.22 2.90 3k7dA1 ARG 668 HD3 -0.39 -0.01 -0.01 -0.04 3.22 2.77 3k7dA1 TYR 669 H -0.12 0.59 0.02 -0.55 8.29 8.23 3k7dA1 TYR 669 HA -0.04 0.27 0.92 -0.75 4.56 4.95 3k7dA1 TYR 669 HB2 0.13 0.12 0.04 -0.04 3.06 3.31 3k7dA1 TYR 669 HB3 0.02 -0.13 0.07 -0.04 2.98 2.90 3k7dA1 TYR 669 HD2 -0.09 0.17 -0.02 -0.04 7.15 7.16 3k7dA1 TYR 669 HE2 -0.11 -0.02 -0.05 -0.04 6.85 6.62 3k7dA1 GLY 670 H -0.03 0.57 0.03 -0.55 8.43 8.45 3k7dA1 GLY 670 HA2 -0.06 0.15 0.38 -0.51 4.01 3.97 3k7dA1 GLY 670 HA3 -0.05 -0.14 0.67 -0.51 4.01 3.98 3k7dA1 LYS 671 H -0.10 0.12 0.14 -0.55 8.42 8.03 3k7dA1 LYS 671 HA -0.50 0.21 0.64 -0.75 4.32 3.91 3k7dA1 LYS 671 HB2 -0.05 -0.06 0.08 -0.04 1.87 1.80 3k7dA1 LYS 671 HB3 -0.07 0.17 -0.11 -0.04 1.79 1.75 3k7dA1 LYS 671 HG2 0.08 0.04 0.01 -0.04 1.46 1.55 3k7dA1 LYS 671 HG3 -0.05 -0.05 -0.07 -0.04 1.46 1.24 3k7dA1 LYS 671 HD2 0.16 -0.01 -0.02 -0.04 1.69 1.77 3k7dA1 LYS 671 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.66 3k7dA1 LYS 671 HE2 0.24 0.03 -0.01 -0.04 2.99 3.21 3k7dA1 LYS 671 HE3 0.40 -0.01 -0.02 -0.04 2.99 3.32 3k7dA1 PRO 672 HA -0.21 0.09 0.36 -0.51 4.44 4.17 3k7dA1 PRO 672 HB2 0.18 -0.01 0.02 -0.04 2.28 2.44 3k7dA1 PRO 672 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.92 3k7dA1 PRO 672 HG2 -0.68 0.08 0.05 -0.04 2.03 1.44 3k7dA1 PRO 672 HG3 -1.46 0.06 0.06 -0.04 2.03 0.65 3k7dA1 PRO 672 HD2 -0.53 0.12 0.19 -0.04 3.68 3.42 3k7dA1 PRO 672 HD3 -1.99 0.25 0.21 -0.04 3.65 2.09 3k7dA1 ASN 673 H 0.00 0.48 0.29 -0.55 8.53 8.75 3k7dA1 ASN 673 HA 0.01 0.14 0.37 -0.75 4.76 4.52 3k7dA1 ASN 673 HB2 0.01 -0.03 0.18 -0.04 2.88 3.00 3k7dA1 ASN 673 HB3 -0.01 0.13 0.13 -0.04 2.79 3.00 3k7dA1 ASN 673 HD21 -0.00 -0.01 0.09 -0.04 7.03 7.06 3k7dA1 ASN 673 HD22 -0.00 0.06 0.04 -0.04 7.74 7.79 3k7dA1 HIS 674 H 0.41 0.05 -0.30 -0.55 8.41 8.03 3k7dA1 HIS 674 HA 0.03 0.16 0.62 -0.75 4.63 4.68 3k7dA1 HIS 674 HB2 0.06 0.05 0.16 -0.04 3.26 3.48 3k7dA1 HIS 674 HB3 0.04 -0.07 0.10 -0.04 3.20 3.22 3k7dA1 HIS 674 HD2 0.10 0.05 -0.03 -0.04 6.97 7.05 3k7dA1 HIS 674 HE1 0.41 0.07 -0.06 -0.04 7.75 8.12 3k7dA1 LEU 675 H -0.05 0.24 -0.51 -0.55 8.37 7.51 3k7dA1 LEU 675 HA -0.20 0.08 0.39 -0.75 4.35 3.87 3k7dA1 LEU 675 HB2 -0.02 0.16 0.06 -0.04 1.64 1.81 3k7dA1 LEU 675 HB3 0.01 0.09 0.14 -0.04 1.64 1.84 3k7dA1 LEU 675 HG -0.32 -0.14 -0.13 -0.04 1.64 1.01 3k7dA1 LEU 675 HD13 0.33 0.07 0.01 -0.04 0.93 1.30 3k7dA1 LEU 675 HD23 -0.13 0.04 -0.26 -0.04 0.89 0.49 3k7dA1 ASN 676 H -0.00 0.12 -0.55 -0.55 8.53 7.54 3k7dA1 ASN 676 HA 0.01 0.14 0.88 -0.75 4.76 5.03 3k7dA1 ASN 676 HB2 0.02 0.05 0.05 -0.04 2.88 2.95 3k7dA1 ASN 676 HB3 0.01 -0.06 0.09 -0.04 2.79 2.79 3k7dA1 ASN 676 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 3k7dA1 ASN 676 HD22 0.02 0.16 0.07 -0.04 7.74 7.95 3k7dA1 GLU 677 H 0.01 0.14 0.12 -0.55 8.60 8.32 3k7dA1 GLU 677 HA 0.01 0.00 0.30 -0.75 4.29 3.85 3k7dA1 GLU 677 HB2 0.01 0.39 0.23 -0.04 2.09 2.68 3k7dA1 GLU 677 HB3 0.01 -0.05 0.21 -0.04 1.99 2.12 3k7dA1 GLU 677 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 3k7dA1 GLU 677 HG3 0.01 -0.06 -0.09 -0.04 2.34 2.15 3k7dA1 ARG 678 H 0.00 0.22 -0.34 -0.55 8.46 7.79 3k7dA1 ARG 678 HA -0.00 0.04 0.87 -0.75 4.34 4.50 3k7dA1 ARG 678 HB2 -0.01 0.18 -0.46 -0.04 1.90 1.57 3k7dA1 ARG 678 HB3 -0.02 0.16 -0.14 -0.04 1.80 1.76 3k7dA1 ARG 678 HG2 -0.01 -0.23 -0.16 -0.04 1.67 1.23 3k7dA1 ARG 678 HG3 0.00 0.02 -0.06 -0.04 1.67 1.59 3k7dA1 ARG 678 HD2 0.01 0.07 -0.09 -0.04 3.22 3.17 3k7dA1 ARG 678 HD3 -0.04 0.11 -0.15 -0.04 3.22 3.10 3k7dA1 GLU 679 H -0.01 0.11 0.14 -0.55 8.60 8.30 3k7dA1 GLU 679 HA -0.00 0.10 0.33 -0.75 4.29 3.96 3k7dA1 GLU 679 HB2 -0.02 -0.09 0.19 -0.04 2.09 2.13 3k7dA1 GLU 679 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 3k7dA1 GLU 679 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 3k7dA1 GLU 679 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 3k7dA1 GLY 680 H -0.02 -0.09 -0.18 -0.55 8.43 7.59 3k7dA1 GLY 680 HA2 -0.08 0.22 0.31 -0.51 4.01 3.94 3k7dA1 GLY 680 HA3 -0.06 -0.18 0.32 -0.51 4.01 3.59 3k7dA1 ARG 681 H -0.06 -0.01 0.17 -0.55 8.46 8.01 3k7dA1 ARG 681 HA -0.05 0.37 0.42 -0.75 4.34 4.33 3k7dA1 ARG 681 HB2 -0.14 -0.05 0.08 -0.04 1.90 1.75 3k7dA1 ARG 681 HB3 -0.58 0.05 0.05 -0.04 1.80 1.27 3k7dA1 ARG 681 HG2 -1.79 0.09 -0.07 -0.04 1.67 -0.14 3k7dA1 ARG 681 HG3 -0.51 -0.05 -0.16 -0.04 1.67 0.90 3k7dA1 ARG 681 HD2 -0.35 -0.04 -0.04 -0.04 3.22 2.75 3k7dA1 ARG 681 HD3 -1.40 0.02 -0.05 -0.04 3.22 1.75 3k7dA1 GLY 682 H 0.08 -0.06 -0.01 -0.55 8.43 7.89 3k7dA1 GLY 682 HA2 0.11 -0.08 0.25 -0.51 4.01 3.79 3k7dA1 GLY 682 HA3 0.23 0.14 0.45 -0.51 4.01 4.32 3k7dA1 PHE 683 H 0.27 0.04 -0.13 -0.55 8.34 7.97 3k7dA1 PHE 683 HA 0.00 0.33 0.94 -0.75 4.62 5.13 3k7dA1 PHE 683 HB2 0.54 0.08 -0.20 -0.04 3.15 3.54 3k7dA1 PHE 683 HB3 0.31 -0.07 -0.08 -0.04 3.06 3.18 3k7dA1 PHE 683 HD2 0.16 -0.05 -0.13 -0.04 7.28 7.22 3k7dA1 PHE 683 HE2 0.10 -0.01 -0.16 -0.04 7.38 7.27 3k7dA1 PHE 683 HZ -0.42 0.01 -0.09 -0.04 7.32 6.78 3k7dA1 ALA 684 H -0.64 0.67 0.34 -0.55 8.40 8.22 3k7dA1 ALA 684 HA 0.01 0.27 0.97 -0.75 4.34 4.84 3k7dA1 ALA 684 HB3 -0.17 -0.04 -0.08 -0.04 1.41 1.09 3k7dA1 VAL 685 H 0.04 0.75 0.37 -0.55 8.24 8.85 3k7dA1 VAL 685 HA -0.12 0.30 1.00 -0.75 4.13 4.55 3k7dA1 VAL 685 HB 0.11 -0.10 0.11 -0.04 2.12 2.20 3k7dA1 VAL 685 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 3k7dA1 VAL 685 HG23 0.34 0.00 -0.14 -0.04 0.95 1.12 3k7dA1 VAL 686 H -0.30 0.81 0.31 -0.55 8.24 8.52 3k7dA1 VAL 686 HA -0.40 0.10 0.87 -0.75 4.13 3.94 3k7dA1 VAL 686 HB -0.27 -0.04 0.02 -0.04 2.12 1.80 3k7dA1 VAL 686 HG13 -0.46 0.01 -0.34 -0.04 0.97 0.13 3k7dA1 VAL 686 HG23 -0.76 -0.01 -0.22 -0.04 0.95 -0.08 3k7dA1 GLY 687 H -0.25 0.92 0.35 -0.55 8.43 8.90 3k7dA1 GLY 687 HA2 -0.13 0.23 0.95 -0.51 4.01 4.55 3k7dA1 GLY 687 HA3 -0.19 -0.01 0.31 -0.51 4.01 3.62 3k7dA1 TYR 688 H 0.08 0.62 0.21 -0.55 8.29 8.65 3k7dA1 TYR 688 HA -0.02 0.30 0.74 -0.75 4.56 4.83 3k7dA1 TYR 688 HB2 -0.04 -0.05 -0.11 -0.04 3.06 2.81 3k7dA1 TYR 688 HB3 0.02 -0.10 0.04 -0.04 2.98 2.90 3k7dA1 TYR 688 HD2 0.00 -0.02 -0.22 -0.04 7.15 6.87 3k7dA1 TYR 688 HE2 0.08 -0.00 -0.26 -0.04 6.85 6.63 3k7dA1 GLY 689 H 0.21 0.24 0.08 -0.55 8.43 8.41 3k7dA1 GLY 689 HA2 0.10 0.10 0.31 -0.51 4.01 4.02 3k7dA1 GLY 689 HA3 0.06 -0.04 0.39 -0.51 4.01 3.91 3k7dA1 LYS 690 H 0.02 0.12 0.18 -0.55 8.42 8.18 3k7dA1 LYS 690 HA 0.04 0.13 0.29 -0.75 4.32 4.02 3k7dA1 LYS 690 HB2 -0.01 0.03 0.04 -0.04 1.87 1.89 3k7dA1 LYS 690 HB3 0.01 -0.00 -0.41 -0.04 1.79 1.35 3k7dA1 LYS 690 HG2 0.06 0.03 -0.05 -0.04 1.46 1.45 3k7dA1 LYS 690 HG3 0.03 -0.04 0.03 -0.04 1.46 1.44 3k7dA1 LYS 690 HD2 0.02 -0.07 -0.03 -0.04 1.69 1.58 3k7dA1 LYS 690 HD3 0.03 0.14 -0.02 -0.04 1.68 1.80 3k7dA1 LYS 690 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 3k7dA1 LYS 690 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 3k7dA1 LEU 691 H -0.08 0.11 0.03 -0.55 8.37 7.88 3k7dA1 LEU 691 HA -0.27 0.03 0.57 -0.75 4.35 3.94 3k7dA1 LEU 691 HB2 -0.20 -0.02 0.16 -0.04 1.64 1.54 3k7dA1 LEU 691 HB3 -0.16 0.14 0.15 -0.04 1.64 1.74 3k7dA1 LEU 691 HG -0.30 0.06 -0.25 -0.04 1.64 1.11 3k7dA1 LEU 691 HD13 -0.37 -0.00 0.01 -0.04 0.93 0.53 3k7dA1 LEU 691 HD23 -0.23 0.01 -0.05 -0.04 0.89 0.58 3k7dA1 GLY 692 H -0.09 0.39 -0.58 -0.55 8.43 7.59 3k7dA1 GLY 692 HA2 -0.17 -0.03 0.27 -0.51 4.01 3.57 3k7dA1 GLY 692 HA3 -0.08 0.23 0.08 -0.51 4.01 3.73 3k7dA1 GLY 693 H -0.04 0.03 -0.85 -0.55 8.43 7.03 3k7dA1 GLY 693 HA2 0.14 0.21 0.08 -0.51 4.01 3.93 3k7dA1 GLY 693 HA3 0.09 -0.05 0.21 -0.51 4.01 3.75 3k7dA1 TRP 694 H -0.19 0.45 -0.42 -0.55 7.97 7.27 3k7dA1 TRP 694 HA -0.09 0.02 0.30 -0.75 4.62 4.10 3k7dA1 TRP 694 HB2 -0.04 -0.01 -0.07 -0.04 3.23 3.07 3k7dA1 TRP 694 HB3 -0.08 -0.07 0.18 -0.04 3.23 3.23 3k7dA1 TRP 694 HD1 -0.05 0.05 -0.12 -0.04 7.22 7.07 3k7dA1 TRP 694 HE1 -0.06 0.02 -0.00 -0.04 10.20 10.12 3k7dA1 TRP 694 HE3 -0.26 -0.03 0.06 -0.04 7.59 7.31 3k7dA1 TRP 694 HZ2 -0.42 0.02 -0.00 -0.04 7.44 6.99 3k7dA1 TRP 694 HZ3 -1.44 0.02 0.07 -0.04 7.13 5.74 3k7dA1 TRP 694 HH2 -2.44 -0.01 -0.00 -0.04 7.19 4.69 3k7dA1 GLU 695 H 0.02 0.62 -0.03 -0.55 8.60 8.66 3k7dA1 GLU 695 HA 0.14 0.17 0.79 -0.75 4.29 4.64 3k7dA1 GLU 695 HB2 0.20 0.15 -0.24 -0.04 2.09 2.15 3k7dA1 GLU 695 HB3 0.09 -0.11 -0.02 -0.04 1.99 1.91 3k7dA1 GLU 695 HG2 0.05 -0.03 0.13 -0.04 2.34 2.44 3k7dA1 GLU 695 HG3 0.12 0.02 0.03 -0.04 2.34 2.47 3k7dA1 LEU 696 H -0.01 0.13 -0.10 -0.55 8.37 7.85 3k7dA1 LEU 696 HA 0.01 -0.06 0.30 -0.75 4.35 3.84 3k7dA1 LEU 696 HB2 -0.05 -0.00 -0.04 -0.04 1.64 1.50 3k7dA1 LEU 696 HB3 -0.02 0.18 -0.02 -0.04 1.64 1.74 3k7dA1 LEU 696 HG -0.16 -0.03 -0.09 -0.04 1.64 1.32 3k7dA1 LEU 696 HD13 -0.15 0.03 -0.13 -0.04 0.93 0.65 3k7dA1 LEU 696 HD23 -0.08 -0.03 -0.09 -0.04 0.89 0.65 3k7dA1 GLY 697 H 0.04 0.03 0.18 -0.55 8.43 8.13 3k7dA1 GLY 697 HA2 0.14 0.22 0.72 -0.51 4.01 4.58 3k7dA1 GLY 697 HA3 0.11 -0.02 0.35 -0.51 4.01 3.94 3k7dA1 TYR 698 H 0.19 0.15 0.12 -0.55 8.29 8.19 3k7dA1 TYR 698 HA 0.03 0.12 0.21 -0.75 4.56 4.16 3k7dA1 TYR 698 HB2 0.04 -0.05 0.12 -0.04 3.06 3.13 3k7dA1 TYR 698 HB3 0.02 0.10 0.00 -0.04 2.98 3.05 3k7dA1 TYR 698 HD2 0.04 -0.01 0.07 -0.04 7.15 7.21 3k7dA1 TYR 698 HE2 -0.02 0.03 0.04 -0.04 6.85 6.87 3k7dA1 SER 699 H 0.14 -0.04 -0.20 -0.55 8.46 7.82 3k7dA1 SER 699 HA 0.07 0.36 0.89 -0.75 4.49 5.06 3k7dA1 SER 699 HB2 0.06 0.05 0.11 -0.04 3.95 4.13 3k7dA1 SER 699 HB3 0.08 0.02 -0.08 -0.04 3.93 3.91 3k7dA1 SER 700 H 0.08 0.36 -0.35 -0.55 8.46 8.01 3k7dA1 SER 700 HA 0.05 -0.05 0.39 -0.75 4.49 4.13 3k7dA1 SER 700 HB2 0.05 0.15 0.10 -0.04 3.95 4.21 3k7dA1 SER 700 HB3 0.02 0.11 0.09 -0.04 3.93 4.12 3k7dA1 ASP 701 H 0.03 0.01 0.17 -0.55 8.40 8.06 3k7dA1 ASP 701 HA 0.06 0.22 0.77 -0.75 4.63 4.92 3k7dA1 ASP 701 HB2 -0.00 -0.14 -0.07 -0.04 2.71 2.47 3k7dA1 ASP 701 HB3 -0.01 0.03 -0.09 -0.04 2.70 2.59 3k7dA1 LEU 702 H -0.09 0.68 0.30 -0.55 8.37 8.71 3k7dA1 LEU 702 HA -0.16 0.08 0.94 -0.75 4.35 4.46 3k7dA1 LEU 702 HB2 -0.37 -0.02 0.07 -0.04 1.64 1.29 3k7dA1 LEU 702 HB3 -0.33 0.00 -0.09 -0.04 1.64 1.19 3k7dA1 LEU 702 HG -0.48 0.06 -0.14 -0.04 1.64 1.03 3k7dA1 LEU 702 HD13 -0.98 0.01 -0.09 -0.04 0.93 -0.18 3k7dA1 LEU 702 HD23 -0.43 0.04 -0.19 -0.04 0.89 0.27 3k7dA1 ASP 703 H -0.09 0.12 0.10 -0.55 8.40 7.99 3k7dA1 ASP 703 HA -0.09 0.38 0.96 -0.75 4.63 5.13 3k7dA1 ASP 703 HB2 0.02 0.03 -0.07 -0.04 2.71 2.65 3k7dA1 ASP 703 HB3 -0.03 0.03 -0.02 -0.04 2.70 2.64 3k7dA1 LEU 704 H -0.17 0.48 0.20 -0.55 8.37 8.33 3k7dA1 LEU 704 HA -0.21 0.32 1.04 -0.75 4.35 4.75 3k7dA1 LEU 704 HB2 -0.38 -0.02 -0.09 -0.04 1.64 1.10 3k7dA1 LEU 704 HB3 -0.55 0.02 -0.14 -0.04 1.64 0.92 3k7dA1 LEU 704 HG -0.25 -0.04 -0.47 -0.04 1.64 0.84 3k7dA1 LEU 704 HD13 -0.17 0.00 -0.14 -0.04 0.93 0.58 3k7dA1 LEU 704 HD23 -0.21 0.05 -0.22 -0.04 0.89 0.46 3k7dA1 ILE 705 H -0.28 0.52 0.31 -0.55 8.25 8.25 3k7dA1 ILE 705 HA -0.48 0.27 0.91 -0.75 4.18 4.12 3k7dA1 ILE 705 HB -0.12 0.04 0.08 -0.04 1.89 1.85 3k7dA1 ILE 705 HG12 0.02 -0.01 -0.11 -0.04 1.49 1.35 3k7dA1 ILE 705 HG13 -0.22 -0.06 -0.51 -0.04 1.21 0.38 3k7dA1 ILE 705 HG23 -0.16 0.02 -0.35 -0.04 0.93 0.41 3k7dA1 ILE 705 HD13 -0.05 0.02 -0.14 -0.04 0.88 0.66 3k7dA1 PHE 706 H -0.07 0.31 0.23 -0.55 8.34 8.26 3k7dA1 PHE 706 HA -0.31 0.34 1.04 -0.75 4.62 4.95 3k7dA1 PHE 706 HB2 0.07 0.12 0.21 -0.04 3.15 3.51 3k7dA1 PHE 706 HB3 -0.09 -0.02 0.05 -0.04 3.06 2.96 3k7dA1 PHE 706 HD2 0.04 0.15 -0.01 -0.04 7.28 7.43 3k7dA1 PHE 706 HE2 0.14 0.00 -0.08 -0.04 7.38 7.39 3k7dA1 PHE 706 HZ 0.15 0.00 -0.11 -0.04 7.32 7.32 3k7dA1 LEU 707 H -0.37 0.64 0.43 -0.55 8.37 8.52 3k7dA1 LEU 707 HA -0.18 0.35 1.10 -0.75 4.35 4.86 3k7dA1 LEU 707 HB2 -0.26 -0.10 0.01 -0.04 1.64 1.25 3k7dA1 LEU 707 HB3 -0.25 0.01 0.02 -0.04 1.64 1.38 3k7dA1 LEU 707 HG -0.35 -0.02 -0.32 -0.04 1.64 0.91 3k7dA1 LEU 707 HD13 -0.42 -0.01 -0.11 -0.04 0.93 0.35 3k7dA1 LEU 707 HD23 -0.35 0.06 -0.14 -0.04 0.89 0.41 3k7dA1 HIS 708 H -0.39 0.49 0.25 -0.55 8.41 8.22 3k7dA1 HIS 708 HA -0.19 0.29 0.52 -0.75 4.63 4.50 3k7dA1 HIS 708 HB2 -0.58 0.04 0.24 -0.04 3.26 2.92 3k7dA1 HIS 708 HB3 -0.30 0.08 0.04 -0.04 3.20 2.98 3k7dA1 HIS 708 HD2 0.13 0.05 -0.27 -0.04 6.97 6.84 3k7dA1 HIS 708 HE1 0.03 0.13 -0.03 -0.04 7.75 7.84 3k7dA1 ASP 709 H 0.11 0.36 0.09 -0.55 8.40 8.41 3k7dA1 ASP 709 HA 0.07 -0.01 0.56 -0.75 4.63 4.50 3k7dA1 ASP 709 HB2 0.13 0.04 0.20 -0.04 2.71 3.04 3k7dA1 ASP 709 HB3 0.04 0.01 0.04 -0.04 2.70 2.74 3k7dA1 CYS 710 H 0.74 0.08 -0.05 -0.55 8.50 8.72 3k7dA1 CYS 710 HA -0.11 0.20 0.48 -0.75 4.58 4.40 3k7dA1 CYS 710 HB2 0.02 0.03 0.02 -0.04 2.97 3.01 3k7dA1 CYS 710 HB3 -0.34 -0.05 0.03 -0.04 2.97 2.57 3k7dA1 PRO 711 HA 0.03 0.10 0.50 -0.51 4.44 4.56 3k7dA1 PRO 711 HB2 -0.02 -0.12 -0.01 -0.04 2.28 2.09 3k7dA1 PRO 711 HB3 0.02 0.07 0.14 -0.04 2.02 2.20 3k7dA1 PRO 711 HG2 0.04 0.07 0.10 -0.04 2.03 2.20 3k7dA1 PRO 711 HG3 0.06 0.12 0.11 -0.04 2.03 2.27 3k7dA1 PRO 711 HD2 -0.34 0.02 0.23 -0.04 3.68 3.54 3k7dA1 PRO 711 HD3 0.06 0.34 0.33 -0.04 3.65 4.34 3k7dA1 MET 712 H 0.02 0.17 0.19 -0.55 8.47 8.30 3k7dA1 MET 712 HA 0.00 0.07 0.51 -0.75 4.52 4.35 3k7dA1 MET 712 HB2 0.01 -0.02 0.18 -0.04 2.15 2.28 3k7dA1 MET 712 HB3 0.01 0.07 0.02 -0.04 2.03 2.08 3k7dA1 MET 712 HG2 0.03 -0.03 0.08 -0.04 2.63 2.67 3k7dA1 MET 712 HG3 0.02 0.05 0.06 -0.04 2.56 2.64 3k7dA1 MET 712 HE3 0.00 0.01 0.04 -0.04 2.10 2.11 3k7dA1 ASP 713 H -0.01 0.03 -0.19 -0.55 8.40 7.68 3k7dA1 ASP 713 HA -0.01 0.23 0.45 -0.75 4.63 4.54 3k7dA1 ASP 713 HB2 -0.00 0.06 0.12 -0.04 2.71 2.85 3k7dA1 ASP 713 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.66 3k7dA1 ALA 714 H -0.06 0.19 -0.43 -0.55 8.40 7.55 3k7dA1 ALA 714 HA -0.02 0.11 0.51 -0.75 4.34 4.18 3k7dA1 ALA 714 HB3 -0.14 -0.02 0.09 -0.04 1.41 1.30 3k7dA1 MET 715 H -0.03 0.20 0.30 -0.55 8.47 8.40 3k7dA1 MET 715 HA -0.07 0.15 0.95 -0.75 4.52 4.80 3k7dA1 MET 715 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.11 3k7dA1 MET 715 HB3 -0.04 0.14 0.07 -0.04 2.03 2.16 3k7dA1 MET 715 HG2 -0.03 0.04 -0.32 -0.04 2.63 2.28 3k7dA1 MET 715 HG3 -0.02 0.02 -0.06 -0.04 2.56 2.46 3k7dA1 MET 715 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.97 3k7dA1 THR 716 H -0.09 0.55 0.24 -0.55 8.28 8.44 3k7dA1 THR 716 HA -0.18 0.09 0.29 -0.75 4.39 3.84 3k7dA1 THR 716 HB -0.10 0.17 -0.29 -0.04 4.32 4.06 3k7dA1 THR 716 HG23 -0.26 -0.02 -0.19 -0.04 1.22 0.71 3k7dA1 ASP 717 H -0.09 0.11 0.09 -0.55 8.40 7.96 3k7dA1 ASP 717 HA -0.03 0.18 0.52 -0.75 4.63 4.55 3k7dA1 ASP 717 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.76 3k7dA1 ASP 717 HB3 -0.04 0.05 0.06 -0.04 2.70 2.73 3k7dA1 GLY 718 H -0.03 0.24 0.01 -0.55 8.43 8.10 3k7dA1 GLY 718 HA2 -0.02 0.06 0.58 -0.51 4.01 4.12 3k7dA1 GLY 718 HA3 -0.01 0.06 -0.03 -0.51 4.01 3.52 3k7dA1 GLU 719 H -0.01 0.12 0.06 -0.55 8.60 8.21 3k7dA1 GLU 719 HA -0.00 0.15 0.49 -0.75 4.29 4.16 3k7dA1 GLU 719 HB2 -0.01 0.01 0.11 -0.04 2.09 2.15 3k7dA1 GLU 719 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 3k7dA1 GLU 719 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.25 3k7dA1 GLU 719 HG3 -0.01 0.02 -0.21 -0.04 2.34 2.10 3k7dA1 ARG 720 H 0.00 0.08 -0.19 -0.55 8.46 7.79 3k7dA1 ARG 720 HA 0.03 0.10 0.69 -0.75 4.34 4.41 3k7dA1 ARG 720 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.90 3k7dA1 ARG 720 HB3 0.03 0.24 0.25 -0.04 1.80 2.28 3k7dA1 ARG 720 HG2 0.23 -0.04 -0.03 -0.04 1.67 1.79 3k7dA1 ARG 720 HG3 0.06 -0.02 0.02 -0.04 1.67 1.69 3k7dA1 ARG 720 HD2 -0.11 0.13 0.07 -0.04 3.22 3.27 3k7dA1 ARG 720 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 3k7dA1 GLU 721 H 0.02 0.35 -0.39 -0.55 8.60 8.03 3k7dA1 GLU 721 HA 0.01 0.08 0.30 -0.75 4.29 3.93 3k7dA1 GLU 721 HB2 -0.00 0.14 0.04 -0.04 2.09 2.23 3k7dA1 GLU 721 HB3 -0.00 -0.09 0.09 -0.04 1.99 1.95 3k7dA1 GLU 721 HG2 -0.02 -0.14 -0.15 -0.04 2.34 1.99 3k7dA1 GLU 721 HG3 -0.03 0.21 0.09 -0.04 2.34 2.57 3k7dA1 ILE 722 H -0.04 0.16 0.24 -0.55 8.25 8.07 3k7dA1 ILE 722 HA -0.06 0.17 0.48 -0.75 4.18 4.01 3k7dA1 ILE 722 HB -0.19 -0.12 0.12 -0.04 1.89 1.66 3k7dA1 ILE 722 HG12 -0.20 0.07 0.00 -0.04 1.49 1.32 3k7dA1 ILE 722 HG13 -0.18 0.04 -0.33 -0.04 1.21 0.70 3k7dA1 ILE 722 HG23 -0.16 0.07 -0.19 -0.04 0.93 0.61 3k7dA1 ILE 722 HD13 -0.94 -0.01 -0.13 -0.04 0.88 -0.24 3k7dA1 ASP 723 H -0.08 0.14 0.12 -0.55 8.40 8.03 3k7dA1 ASP 723 HA -0.06 0.25 0.67 -0.75 4.63 4.74 3k7dA1 ASP 723 HB2 -0.06 -0.11 0.17 -0.04 2.71 2.67 3k7dA1 ASP 723 HB3 -0.04 0.01 0.14 -0.04 2.70 2.77 3k7dA1 GLY 724 H -0.08 0.92 0.23 -0.55 8.43 8.94 3k7dA1 GLY 724 HA2 -0.18 0.05 0.29 -0.51 4.01 3.67 3k7dA1 GLY 724 HA3 -0.13 0.03 0.23 -0.51 4.01 3.63 3k7dA1 ARG 725 H -0.06 0.22 -0.14 -0.55 8.46 7.92 3k7dA1 ARG 725 HA -0.06 0.02 0.29 -0.75 4.34 3.84 3k7dA1 ARG 725 HB2 -0.01 0.03 0.04 -0.04 1.90 1.91 3k7dA1 ARG 725 HB3 0.00 0.01 -0.01 -0.04 1.80 1.76 3k7dA1 ARG 725 HG2 -0.22 -0.05 -0.07 -0.04 1.67 1.29 3k7dA1 ARG 725 HG3 -0.05 0.11 -0.02 -0.04 1.67 1.66 3k7dA1 ARG 725 HD2 0.05 0.02 -0.01 -0.04 3.22 3.23 3k7dA1 ARG 725 HD3 0.15 -0.05 -0.03 -0.04 3.22 3.25 3k7dA1 GLN 726 H -0.04 0.13 -0.29 -0.55 8.47 7.72 3k7dA1 GLN 726 HA -0.03 0.02 0.43 -0.75 4.36 4.03 3k7dA1 GLN 726 HB2 -0.06 -0.04 0.10 -0.04 2.15 2.12 3k7dA1 GLN 726 HB3 -0.12 0.11 0.05 -0.04 2.02 2.02 3k7dA1 GLN 726 HG2 -0.15 0.01 -0.05 -0.04 2.40 2.17 3k7dA1 GLN 726 HG3 -0.06 -0.02 0.06 -0.04 2.39 2.33 3k7dA1 GLN 726 HE21 -0.04 0.04 0.02 -0.04 6.97 6.95 3k7dA1 GLN 726 HE22 -0.04 -0.03 0.03 -0.04 7.69 7.60 3k7dA1 PHE 727 H -0.03 0.51 -0.31 -0.55 8.34 7.95 3k7dA1 PHE 727 HA -0.37 0.04 0.39 -0.75 4.62 3.93 3k7dA1 PHE 727 HB2 -0.35 0.01 0.01 -0.04 3.15 2.78 3k7dA1 PHE 727 HB3 -0.41 0.23 0.18 -0.04 3.06 3.03 3k7dA1 PHE 727 HD2 -0.72 0.01 -0.15 -0.04 7.28 6.38 3k7dA1 PHE 727 HE2 -0.52 0.07 -0.16 -0.04 7.38 6.73 3k7dA1 PHE 727 HZ -1.47 -0.01 -0.05 -0.04 7.32 5.76 3k7dA1 TYR 728 H 0.06 0.33 -0.24 -0.55 8.29 7.89 3k7dA1 TYR 728 HA -0.10 0.05 0.32 -0.75 4.56 4.08 3k7dA1 TYR 728 HB2 0.06 0.09 0.09 -0.04 3.06 3.25 3k7dA1 TYR 728 HB3 0.35 -0.03 -0.09 -0.04 2.98 3.17 3k7dA1 TYR 728 HD2 0.06 -0.04 -0.08 -0.04 7.15 7.04 3k7dA1 TYR 728 HE2 0.43 -0.03 -0.11 -0.04 6.85 7.10 3k7dA1 LEU 729 H 0.10 0.50 -0.02 -0.55 8.37 8.39 3k7dA1 LEU 729 HA 0.09 0.00 0.45 -0.75 4.35 4.14 3k7dA1 LEU 729 HB2 0.08 -0.02 0.11 -0.04 1.64 1.76 3k7dA1 LEU 729 HB3 -0.00 0.09 0.18 -0.04 1.64 1.87 3k7dA1 ARG 730 H -0.13 0.71 -0.15 -0.55 8.46 8.34 3k7dA1 ARG 730 HA -0.10 -0.01 0.33 -0.75 4.34 3.81 3k7dA1 ARG 730 HB2 -0.29 0.16 0.14 -0.04 1.90 1.87 3k7dA1 ARG 730 HB3 -0.14 -0.04 0.01 -0.04 1.80 1.60 3k7dA1 ARG 730 HG2 -0.09 -0.04 0.01 -0.04 1.67 1.51 3k7dA1 ARG 730 HG3 -0.13 0.01 0.04 -0.04 1.67 1.54 3k7dA1 ARG 730 HD2 -0.48 0.03 -0.09 -0.04 3.22 2.64 3k7dA1 ARG 730 HD3 -0.11 -0.00 -0.03 -0.04 3.22 3.03 3k7dA1 LEU 731 H -0.35 0.47 -0.20 -0.55 8.37 7.73 3k7dA1 LEU 731 HA -0.36 0.02 0.42 -0.75 4.35 3.68 3k7dA1 LEU 731 HB2 -0.70 0.10 0.07 -0.04 1.64 1.06 3k7dA1 LEU 731 HB3 -0.44 0.11 0.16 -0.04 1.64 1.42 3k7dA1 LEU 731 HG -0.62 -0.03 -0.27 -0.04 1.64 0.68 3k7dA1 LEU 731 HD13 -0.22 0.00 -0.14 -0.04 0.93 0.53 3k7dA1 LEU 731 HD23 -0.66 -0.01 -0.09 -0.04 0.89 0.08 3k7dA1 ALA 732 H -0.19 0.74 -0.09 -0.55 8.40 8.32 3k7dA1 ALA 732 HA -0.51 -0.03 0.37 -0.75 4.34 3.41 3k7dA1 ALA 732 HB3 -0.15 0.03 0.04 -0.04 1.41 1.29 3k7dA1 GLN 733 H -0.12 0.45 -0.34 -0.55 8.47 7.91 3k7dA1 GLN 733 HA -0.00 0.02 0.41 -0.75 4.36 4.03 3k7dA1 GLN 733 HB2 -0.06 0.12 0.15 -0.04 2.15 2.31 3k7dA1 GLN 733 HB3 -0.02 -0.04 -0.04 -0.04 2.02 1.88 3k7dA1 GLN 733 HG2 0.01 -0.04 -0.00 -0.04 2.40 2.34 3k7dA1 GLN 733 HG3 -0.02 0.16 -0.00 -0.04 2.39 2.49 3k7dA1 GLN 733 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 3k7dA1 GLN 733 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 3k7dA1 ARG 734 H -0.11 0.65 0.00 -0.55 8.46 8.45 3k7dA1 ARG 734 HA -0.02 0.00 0.52 -0.75 4.34 4.09 3k7dA1 ARG 734 HB2 -0.12 0.10 0.17 -0.04 1.90 2.00 3k7dA1 ARG 734 HB3 -0.13 0.07 0.15 -0.04 1.80 1.85 3k7dA1 ARG 734 HG2 -0.09 0.01 0.03 -0.04 1.67 1.57 3k7dA1 ARG 734 HG3 -0.03 -0.06 -0.06 -0.04 1.67 1.48 3k7dA1 ARG 734 HD2 -0.10 0.01 0.04 -0.04 3.22 3.13 3k7dA1 ARG 734 HD3 -0.10 0.01 0.00 -0.04 3.22 3.09 3k7dA1 ILE 735 H -0.13 0.63 -0.14 -0.55 8.25 8.07 3k7dA1 ILE 735 HA -0.11 0.00 0.36 -0.75 4.18 3.68 3k7dA1 ILE 735 HB -0.17 0.13 0.11 -0.04 1.89 1.92 3k7dA1 ILE 735 HG12 -0.10 -0.05 -0.16 -0.04 1.49 1.14 3k7dA1 ILE 735 HG13 -0.16 0.10 0.02 -0.04 1.21 1.14 3k7dA1 ILE 735 HG23 0.28 -0.02 -0.23 -0.04 0.93 0.92 3k7dA1 ILE 735 HD13 -0.13 -0.03 -0.15 -0.04 0.88 0.53 3k7dA1 MET 736 H 0.06 0.58 -0.06 -0.55 8.47 8.50 3k7dA1 MET 736 HA 0.33 -0.03 0.49 -0.75 4.52 4.55 3k7dA1 MET 736 HB2 0.11 0.19 0.20 -0.04 2.15 2.61 3k7dA1 MET 736 HB3 0.15 -0.06 0.04 -0.04 2.03 2.12 3k7dA1 MET 736 HG2 0.13 0.31 0.15 -0.04 2.63 3.17 3k7dA1 MET 736 HG3 0.16 -0.05 0.03 -0.04 2.56 2.66 3k7dA1 MET 736 HE3 0.14 0.00 -0.01 -0.04 2.10 2.20 3k7dA1 HIS 737 H 0.15 0.58 -0.22 -0.55 8.41 8.38 3k7dA1 HIS 737 HA 0.05 -0.05 0.37 -0.75 4.63 4.25 3k7dA1 HIS 737 HB2 0.01 -0.01 0.13 -0.04 3.26 3.35 3k7dA1 HIS 737 HB3 -0.02 0.14 0.25 -0.04 3.20 3.53 3k7dA1 HIS 737 HD2 -0.02 0.02 -0.15 -0.04 6.97 6.77 3k7dA1 HIS 737 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.70 3k7dA1 LEU 738 H 0.03 0.68 0.01 -0.55 8.37 8.54 3k7dA1 LEU 738 HA -0.08 -0.01 0.36 -0.75 4.35 3.87 3k7dA1 LEU 738 HB2 -0.23 0.04 0.10 -0.04 1.64 1.51 3k7dA1 LEU 738 HB3 -0.13 -0.05 0.06 -0.04 1.64 1.48 3k7dA1 LEU 738 HG -0.01 0.22 -0.05 -0.04 1.64 1.76 3k7dA1 LEU 738 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.70 3k7dA1 LEU 738 HD23 0.05 -0.03 -0.07 -0.04 0.89 0.80 3k7dA1 PHE 739 H 0.08 0.51 -0.18 -0.55 8.34 8.19 3k7dA1 PHE 739 HA 0.08 0.00 0.62 -0.75 4.62 4.57 3k7dA1 PHE 739 HB2 0.08 0.11 0.19 -0.04 3.15 3.49 3k7dA1 PHE 739 HB3 0.12 0.14 0.05 -0.04 3.06 3.32 3k7dA1 PHE 739 HD2 0.19 -0.00 -0.11 -0.04 7.28 7.31 3k7dA1 PHE 739 HE2 0.12 -0.04 -0.16 -0.04 7.38 7.25 3k7dA1 PHE 739 HZ 0.02 -0.08 -0.06 -0.04 7.32 7.16 3k7dA1 SER 740 H 0.07 0.36 -0.07 -0.55 8.46 8.28 3k7dA1 SER 740 HA 0.10 0.12 0.43 -0.75 4.49 4.38 3k7dA1 SER 740 HB2 0.07 -0.10 0.08 -0.04 3.95 3.96 3k7dA1 SER 740 HB3 0.12 -0.02 0.10 -0.04 3.93 4.09 3k7dA1 THR 741 H -0.15 0.43 0.06 -0.55 8.28 8.07 3k7dA1 THR 741 HA -0.08 -0.01 0.47 -0.75 4.39 4.02 3k7dA1 THR 741 HB -0.65 -0.02 0.12 -0.04 4.32 3.74 3k7dA1 THR 741 HG23 -0.21 0.05 -0.05 -0.04 1.22 0.96 3k7dA1 ARG 742 H -0.01 0.07 0.12 -0.55 8.46 8.09 3k7dA1 ARG 742 HA 0.02 0.32 0.52 -0.75 4.34 4.44 3k7dA1 ARG 742 HB2 0.02 0.03 -0.04 -0.04 1.90 1.87 3k7dA1 ARG 742 HB3 0.02 -0.09 0.15 -0.04 1.80 1.84 3k7dA1 ARG 742 HG2 0.03 -0.05 -0.24 -0.04 1.67 1.36 3k7dA1 ARG 742 HG3 0.04 0.07 -0.08 -0.04 1.67 1.65 3k7dA1 ARG 742 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.12 3k7dA1 ARG 742 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 3k7dA1 THR 743 H 0.03 0.72 0.16 -0.55 8.28 8.65 3k7dA1 THR 743 HA 0.03 0.19 0.76 -0.75 4.39 4.61 3k7dA1 THR 743 HB 0.03 -0.14 0.19 -0.04 4.32 4.36 3k7dA1 THR 743 HG23 0.02 0.04 -0.17 -0.04 1.22 1.06 3k7dA1 SER 744 H 0.04 0.12 0.12 -0.55 8.46 8.20 3k7dA1 SER 744 HA 0.05 0.09 0.40 -0.75 4.49 4.28 3k7dA1 SER 744 HB2 0.07 -0.05 0.11 -0.04 3.95 4.04 3k7dA1 SER 744 HB3 0.07 0.07 0.05 -0.04 3.93 4.08 3k7dA1 SER 745 H 0.08 0.01 -0.29 -0.55 8.46 7.71 3k7dA1 SER 745 HA 0.30 0.20 0.57 -0.75 4.49 4.81 3k7dA1 SER 745 HB2 0.03 0.00 0.01 -0.04 3.95 3.95 3k7dA1 SER 745 HB3 -0.05 0.04 0.03 -0.04 3.93 3.92 3k7dA1 GLY 746 H 0.11 0.69 -0.56 -0.55 8.43 8.13 3k7dA1 GLY 746 HA2 0.09 0.00 0.26 -0.51 4.01 3.85 3k7dA1 GLY 746 HA3 0.17 0.08 0.39 -0.51 4.01 4.14 3k7dA1 ILE 747 H 0.06 0.10 0.16 -0.55 8.25 8.02 3k7dA1 ILE 747 HA 0.03 0.39 0.88 -0.75 4.18 4.72 3k7dA1 ILE 747 HB 0.05 0.11 0.02 -0.04 1.89 2.03 3k7dA1 ILE 747 HG12 0.04 -0.07 -0.03 -0.04 1.49 1.39 3k7dA1 ILE 747 HG13 0.02 0.05 -0.31 -0.04 1.21 0.94 3k7dA1 ILE 747 HG23 0.03 -0.03 -0.21 -0.04 0.93 0.68 3k7dA1 ILE 747 HD13 0.05 -0.01 -0.27 -0.04 0.88 0.61 3k7dA1 LEU 748 H 0.08 0.45 0.18 -0.55 8.37 8.53 3k7dA1 LEU 748 HA -0.05 0.08 0.65 -0.75 4.35 4.28 3k7dA1 LEU 748 HB2 0.10 0.04 0.13 -0.04 1.64 1.86 3k7dA1 LEU 748 HB3 0.32 0.00 0.30 -0.04 1.64 2.23 3k7dA1 LEU 748 HG 0.49 -0.06 -0.16 -0.04 1.64 1.87 3k7dA1 LEU 748 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 3k7dA1 LEU 748 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 3k7dA1 TYR 749 H 0.30 0.50 0.20 -0.55 8.29 8.74 3k7dA1 TYR 749 HA 0.02 0.15 0.42 -0.75 4.56 4.40 3k7dA1 TYR 749 HB2 -0.17 -0.09 -0.07 -0.04 3.06 2.68 3k7dA1 TYR 749 HB3 -0.14 -0.00 -0.11 -0.04 2.98 2.68 3k7dA1 TYR 749 HD2 0.12 0.02 -0.13 -0.04 7.15 7.12 3k7dA1 TYR 749 HE2 0.05 -0.03 -0.05 -0.04 6.85 6.78 3k7dA1 GLU 750 H 0.09 0.18 0.05 -0.55 8.60 8.38 3k7dA1 GLU 750 HA 0.06 0.14 0.75 -0.75 4.29 4.49 3k7dA1 GLU 750 HB2 0.04 -0.08 0.12 -0.04 2.09 2.13 3k7dA1 GLU 750 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 3k7dA1 GLU 750 HG2 0.05 0.02 -0.02 -0.04 2.34 2.35 3k7dA1 GLU 750 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 3k7dA1 VAL 751 H 0.04 0.22 0.16 -0.55 8.24 8.11 3k7dA1 VAL 751 HA -0.11 0.21 1.04 -0.75 4.13 4.51 3k7dA1 VAL 751 HB 0.06 -0.01 0.15 -0.04 2.12 2.29 3k7dA1 VAL 751 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.71 3k7dA1 VAL 751 HG23 -0.25 0.04 -0.11 -0.04 0.95 0.60 3k7dA1 ASP 752 H -0.07 0.70 0.26 -0.55 8.40 8.74 3k7dA1 ASP 752 HA -0.00 0.17 0.95 -0.75 4.63 4.99 3k7dA1 ASP 752 HB2 -0.01 0.05 -0.06 -0.04 2.71 2.65 3k7dA1 ASP 752 HB3 -0.03 -0.04 0.08 -0.04 2.70 2.67 3k7dA1 ALA 753 H 0.00 0.24 0.11 -0.55 8.40 8.20 3k7dA1 ALA 753 HA -0.10 0.32 0.81 -0.75 4.34 4.61 3k7dA1 ALA 753 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3k7dA1 ARG 754 H -0.03 0.08 -0.23 -0.55 8.46 7.73 3k7dA1 ARG 754 HA 0.01 0.14 0.13 -0.75 4.34 3.86 3k7dA1 ARG 754 HB2 0.01 0.00 0.01 -0.04 1.90 1.88 3k7dA1 ARG 754 HB3 0.03 0.02 0.06 -0.04 1.80 1.87 3k7dA1 ARG 754 HG2 0.02 0.03 0.00 -0.04 1.67 1.69 3k7dA1 ARG 754 HG3 0.01 -0.10 0.03 -0.04 1.67 1.57 3k7dA1 ARG 754 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 3k7dA1 ARG 754 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 3k7dA1 LEU 755 H -0.12 0.06 -0.38 -0.55 8.37 7.38 3k7dA1 LEU 755 HA 0.03 0.14 0.51 -0.75 4.35 4.28 3k7dA1 LEU 755 HB2 -0.58 -0.01 -0.13 -0.04 1.64 0.88 3k7dA1 LEU 755 HB3 -0.52 0.05 0.03 -0.04 1.64 1.16 3k7dA1 LEU 755 HG -0.05 -0.10 -0.11 -0.04 1.64 1.33 3k7dA1 LEU 755 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.78 3k7dA1 LEU 755 HD23 0.22 0.03 -0.09 -0.04 0.89 1.01 3k7dA1 ARG 756 H -0.08 0.31 -0.45 -0.55 8.46 7.68 3k7dA1 ARG 756 HA -0.04 0.04 0.49 -0.75 4.34 4.07 3k7dA1 ARG 756 HB2 -0.03 -0.01 0.04 -0.04 1.90 1.86 3k7dA1 ARG 756 HB3 -0.06 -0.03 0.08 -0.04 1.80 1.76 3k7dA1 ARG 756 HG2 -0.01 -0.06 -0.12 -0.04 1.67 1.45 3k7dA1 ARG 756 HG3 -0.03 0.10 -0.40 -0.04 1.67 1.30 3k7dA1 ARG 756 HD2 0.04 0.10 -0.07 -0.04 3.22 3.25 3k7dA1 ARG 756 HD3 0.04 -0.07 0.01 -0.04 3.22 3.16 3k7dA1 PRO 757 HA -0.64 -0.00 0.29 -0.51 4.44 3.58 3k7dA1 PRO 757 HB2 -0.51 -0.01 0.06 -0.04 2.28 1.78 3k7dA1 PRO 757 HB3 -2.04 0.02 0.05 -0.04 2.02 0.01 3k7dA1 PRO 757 HG2 -0.00 -0.03 0.03 -0.04 2.03 1.99 3k7dA1 PRO 757 HG3 -0.10 0.08 0.05 -0.04 2.03 2.02 3k7dA1 PRO 757 HD2 -0.04 0.11 0.09 -0.04 3.68 3.81 3k7dA1 PRO 757 HD3 0.10 0.10 0.16 -0.04 3.65 3.96 3k7dA1 SER 758 H -0.07 0.10 0.14 -0.55 8.46 8.09 3k7dA1 SER 758 HA 0.12 -0.01 0.27 -0.75 4.49 4.11 3k7dA1 SER 758 HB2 -0.05 0.24 -0.08 -0.04 3.95 4.01 3k7dA1 SER 758 HB3 0.04 -0.05 -0.02 -0.04 3.93 3.86 3k7dA1 GLY 759 H 0.02 0.64 -0.31 -0.55 8.43 8.23 3k7dA1 GLY 759 HA2 0.06 0.43 0.35 -0.51 4.01 4.34 3k7dA1 GLY 759 HA3 0.10 -0.07 0.45 -0.51 4.01 3.98 3k7dA1 ALA 760 H 0.06 0.11 0.19 -0.55 8.40 8.21 3k7dA1 ALA 760 HA 0.04 0.08 0.33 -0.75 4.34 4.04 3k7dA1 ALA 760 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 3k7dA1 ALA 761 H 0.05 0.25 -0.61 -0.55 8.40 7.54 3k7dA1 ALA 761 HA 0.04 0.09 0.53 -0.75 4.34 4.25 3k7dA1 ALA 761 HB3 0.05 0.01 0.00 -0.04 1.41 1.43 3k7dA1 GLY 762 H 0.02 0.39 -0.47 -0.55 8.43 7.83 3k7dA1 GLY 762 HA2 -0.00 -0.06 0.59 -0.51 4.01 4.02 3k7dA1 GLY 762 HA3 -0.02 0.36 0.27 -0.51 4.01 4.11 3k7dA1 MET 763 H 0.01 0.02 0.08 -0.55 8.47 8.04 3k7dA1 MET 763 HA 0.05 0.02 0.50 -0.75 4.52 4.33 3k7dA1 MET 763 HB2 0.04 0.01 0.00 -0.04 2.15 2.16 3k7dA1 MET 763 HB3 0.07 -0.05 0.09 -0.04 2.03 2.10 3k7dA1 MET 763 HG2 0.03 0.02 0.10 -0.04 2.63 2.74 3k7dA1 MET 763 HG3 0.05 -0.05 0.08 -0.04 2.56 2.59 3k7dA1 MET 763 HE3 0.03 0.02 -0.00 -0.04 2.10 2.10 3k7dA1 LEU 764 H 0.08 0.07 0.13 -0.55 8.37 8.10 3k7dA1 LEU 764 HA 0.13 0.18 0.37 -0.75 4.35 4.27 3k7dA1 LEU 764 HB2 0.09 0.04 0.09 -0.04 1.64 1.82 3k7dA1 LEU 764 HB3 0.10 -0.07 0.05 -0.04 1.64 1.69 3k7dA1 LEU 764 HG 0.22 -0.05 -0.07 -0.04 1.64 1.70 3k7dA1 LEU 764 HD13 0.23 0.02 0.06 -0.04 0.93 1.21 3k7dA1 LEU 764 HD23 0.07 0.02 -0.14 -0.04 0.89 0.80 3k7dA1 VAL 765 H 0.13 0.11 -0.22 -0.55 8.24 7.72 3k7dA1 VAL 765 HA 0.20 0.31 0.81 -0.75 4.13 4.69 3k7dA1 VAL 765 HB 0.30 -0.09 -0.12 -0.04 2.12 2.16 3k7dA1 VAL 765 HG13 0.32 -0.02 -0.37 -0.04 0.97 0.86 3k7dA1 VAL 765 HG23 0.28 0.01 -0.36 -0.04 0.95 0.84 3k7dA1 THR 766 H -0.02 0.56 0.28 -0.55 8.28 8.55 3k7dA1 THR 766 HA -0.03 0.14 0.92 -0.75 4.39 4.67 3k7dA1 THR 766 HB -0.02 0.00 -0.06 -0.04 4.32 4.20 3k7dA1 THR 766 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.14 3k7dA1 SER 767 H -0.19 0.14 0.13 -0.55 8.46 8.00 3k7dA1 SER 767 HA -0.78 0.19 0.67 -0.75 4.49 3.81 3k7dA1 SER 767 HB2 -0.08 0.01 0.08 -0.04 3.95 3.92 3k7dA1 SER 767 HB3 -0.07 0.11 0.10 -0.04 3.93 4.02 3k7dA1 ALA 768 H -0.22 0.48 0.39 -0.55 8.40 8.50 3k7dA1 ALA 768 HA -0.16 0.13 0.47 -0.75 4.34 4.02 3k7dA1 ALA 768 HB3 -0.69 0.02 0.08 -0.04 1.41 0.79 3k7dA1 GLU 769 H -0.06 0.08 -0.09 -0.55 8.60 8.00 3k7dA1 GLU 769 HA 0.09 0.15 0.40 -0.75 4.29 4.17 3k7dA1 GLU 769 HB2 0.05 -0.05 0.06 -0.04 2.09 2.11 3k7dA1 GLU 769 HB3 0.05 0.07 -0.01 -0.04 1.99 2.07 3k7dA1 GLU 769 HG2 0.14 0.07 0.01 -0.04 2.34 2.52 3k7dA1 GLU 769 HG3 0.22 -0.05 -0.01 -0.04 2.34 2.46 3k7dA1 ALA 770 H -0.01 0.06 -0.41 -0.55 8.40 7.50 3k7dA1 ALA 770 HA 0.03 0.12 0.51 -0.75 4.34 4.24 3k7dA1 ALA 770 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3k7dA1 PHE 771 H 0.12 0.45 -0.15 -0.55 8.34 8.21 3k7dA1 PHE 771 HA -0.01 0.04 0.46 -0.75 4.62 4.35 3k7dA1 PHE 771 HB2 -0.06 0.01 0.04 -0.04 3.15 3.10 3k7dA1 PHE 771 HB3 -0.07 0.08 0.16 -0.04 3.06 3.19 3k7dA1 PHE 771 HD2 -0.01 0.00 -0.08 -0.04 7.28 7.15 3k7dA1 PHE 771 HE2 0.04 0.04 -0.09 -0.04 7.38 7.33 3k7dA1 PHE 771 HZ 0.24 0.06 -0.10 -0.04 7.32 7.48 3k7dA1 ALA 772 H 0.10 0.48 -0.19 -0.55 8.40 8.25 3k7dA1 ALA 772 HA -0.12 0.08 0.35 -0.75 4.34 3.90 3k7dA1 ALA 772 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 3k7dA1 ASP 773 H 0.01 0.46 -0.09 -0.55 8.40 8.23 3k7dA1 ASP 773 HA -0.04 0.05 0.46 -0.75 4.63 4.34 3k7dA1 ASP 773 HB2 0.00 0.05 0.16 -0.04 2.71 2.87 3k7dA1 ASP 773 HB3 0.01 0.04 0.13 -0.04 2.70 2.84 3k7dA1 TYR 774 H 0.04 0.51 -0.36 -0.55 8.29 7.93 3k7dA1 TYR 774 HA -0.14 -0.01 0.21 -0.75 4.56 3.86 3k7dA1 TYR 774 HB2 -0.10 0.00 0.08 -0.04 3.06 3.01 3k7dA1 TYR 774 HB3 -0.19 0.12 0.20 -0.04 2.98 3.07 3k7dA1 TYR 774 HD2 -0.20 0.07 -0.09 -0.04 7.15 6.90 3k7dA1 TYR 774 HE2 -0.15 0.05 -0.08 -0.04 6.85 6.63 3k7dA1 GLN 775 H -0.18 0.56 -0.09 -0.55 8.47 8.22 3k7dA1 GLN 775 HA -0.24 -0.07 0.29 -0.75 4.36 3.59 3k7dA1 GLN 775 HB2 -0.31 0.08 0.13 -0.04 2.15 2.01 3k7dA1 GLN 775 HB3 -0.23 0.02 -0.05 -0.04 2.02 1.72 3k7dA1 GLN 775 HG2 -0.75 0.06 0.06 -0.04 2.40 1.73 3k7dA1 GLN 775 HG3 -0.84 -0.04 -0.07 -0.04 2.39 1.40 3k7dA1 GLN 775 HE21 0.13 0.02 -0.10 -0.04 6.97 6.98 3k7dA1 GLN 775 HE22 -0.18 -0.03 -0.06 -0.04 7.69 7.38 3k7dA1 LYS 776 H -0.15 0.49 -0.20 -0.55 8.42 8.01 3k7dA1 LYS 776 HA -0.12 0.09 0.44 -0.75 4.32 3.98 3k7dA1 LYS 776 HB2 -0.10 0.02 0.10 -0.04 1.87 1.84 3k7dA1 LYS 776 HB3 -0.09 -0.04 0.01 -0.04 1.79 1.63 3k7dA1 LYS 776 HG2 -0.11 0.00 -0.04 -0.04 1.46 1.27 3k7dA1 LYS 776 HG3 -0.11 0.27 0.06 -0.04 1.46 1.64 3k7dA1 LYS 776 HD2 -0.06 -0.06 -0.13 -0.04 1.69 1.41 3k7dA1 LYS 776 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.51 3k7dA1 LYS 776 HE2 -0.06 0.05 -0.07 -0.04 2.99 2.86 3k7dA1 LYS 776 HE3 -0.05 -0.06 -0.11 -0.04 2.99 2.73 3k7dA1 ASN 777 H -0.18 0.48 -0.05 -0.55 8.53 8.23 3k7dA1 ASN 777 HA -0.16 0.20 0.73 -0.75 4.76 4.79 3k7dA1 ASN 777 HB2 -0.13 0.05 0.06 -0.04 2.88 2.82 3k7dA1 ASN 777 HB3 -0.12 -0.07 0.06 -0.04 2.79 2.62 3k7dA1 ASN 777 HD21 -0.06 -0.06 -0.01 -0.04 7.03 6.86 3k7dA1 ASN 777 HD22 -0.07 0.06 0.09 -0.04 7.74 7.78 3k7dA1 GLU 778 H -0.46 0.58 0.13 -0.55 8.60 8.31 3k7dA1 GLU 778 HA -0.49 0.18 0.92 -0.75 4.29 4.15 3k7dA1 GLU 778 HB2 -0.91 0.00 0.04 -0.04 2.09 1.18 3k7dA1 GLU 778 HB3 -0.53 -0.08 -0.04 -0.04 1.99 1.29 3k7dA1 GLU 778 HG2 -0.23 0.08 -0.22 -0.04 2.34 1.94 3k7dA1 GLU 778 HG3 -0.20 -0.02 -0.17 -0.04 2.34 1.90 3k7dA1 ALA 779 H -0.74 0.41 0.14 -0.55 8.40 7.65 3k7dA1 ALA 779 HA -0.91 -0.12 0.36 -0.75 4.34 2.91 3k7dA1 ALA 779 HB3 -0.46 0.04 0.02 -0.04 1.41 0.97 3k7dA1 TRP 780 H -0.76 0.01 0.18 -0.55 7.97 6.86 3k7dA1 TRP 780 HA -0.36 0.25 0.73 -0.75 4.62 4.48 3k7dA1 TRP 780 HB2 -1.35 -0.18 0.04 -0.04 3.23 1.70 3k7dA1 TRP 780 HB3 -0.25 -0.04 0.13 -0.04 3.23 3.03 3k7dA1 TRP 780 HD1 -0.44 -0.05 0.04 -0.04 7.22 6.73 3k7dA1 TRP 780 HE1 0.12 -0.00 0.00 -0.04 10.20 10.28 3k7dA1 TRP 780 HE3 -0.08 -0.04 0.06 -0.04 7.59 7.48 3k7dA1 TRP 780 HZ2 0.03 -0.02 0.00 -0.04 7.44 7.42 3k7dA1 TRP 780 HZ3 -0.02 0.00 0.01 -0.04 7.13 7.07 3k7dA1 TRP 780 HH2 0.00 -0.01 0.00 -0.04 7.19 7.15 3k7dA1 THR 781 H 0.06 0.21 0.14 -0.55 8.28 8.14 3k7dA1 THR 781 HA -0.18 0.18 0.37 -0.75 4.39 4.00 3k7dA1 THR 781 HB 0.11 -0.05 0.09 -0.04 4.32 4.44 3k7dA1 THR 781 HG23 0.09 0.03 -0.11 -0.04 1.22 1.18 3k7dA1 TRP 782 H 0.20 0.10 -0.18 -0.55 7.97 7.53 3k7dA1 TRP 782 HA 0.02 0.11 0.41 -0.75 4.62 4.40 3k7dA1 TRP 782 HB2 0.05 0.04 0.04 -0.04 3.23 3.32 3k7dA1 TRP 782 HB3 0.03 0.04 0.06 -0.04 3.23 3.33 3k7dA1 TRP 782 HD1 -0.12 0.02 0.01 -0.04 7.22 7.09 3k7dA1 TRP 782 HE1 -0.52 0.04 -0.01 -0.04 10.20 9.68 3k7dA1 TRP 782 HE3 0.08 -0.02 -0.37 -0.04 7.59 7.24 3k7dA1 TRP 782 HZ2 0.18 0.02 -0.04 -0.04 7.44 7.57 3k7dA1 TRP 782 HZ3 0.06 0.00 -0.10 -0.04 7.13 7.05 3k7dA1 TRP 782 HH2 0.11 0.04 -0.06 -0.04 7.19 7.23 3k7dA1 GLU 783 H -0.71 0.15 -0.43 -0.55 8.60 7.07 3k7dA1 GLU 783 HA -0.12 0.04 0.51 -0.75 4.29 3.97 3k7dA1 GLU 783 HB2 -0.55 0.20 0.10 -0.04 2.09 1.79 3k7dA1 GLU 783 HB3 -0.21 0.03 -0.02 -0.04 1.99 1.75 3k7dA1 GLU 783 HG2 -1.03 0.04 -0.02 -0.04 2.34 1.30 3k7dA1 GLU 783 HG3 -2.26 -0.11 0.00 -0.04 2.34 -0.06 3k7dA1 HIS 784 H -0.17 0.36 -0.13 -0.55 8.41 7.92 3k7dA1 HIS 784 HA -0.04 0.05 0.42 -0.75 4.63 4.31 3k7dA1 HIS 784 HB2 -0.04 0.01 0.12 -0.04 3.26 3.31 3k7dA1 HIS 784 HB3 -0.05 0.07 -0.09 -0.04 3.20 3.09 3k7dA1 HIS 784 HD2 -0.15 -0.14 -0.17 -0.04 6.97 6.46 3k7dA1 HIS 784 HE1 -0.15 0.04 -0.04 -0.04 7.75 7.55 3k7dA1 GLN 785 H 0.10 0.83 0.02 -0.55 8.47 8.87 3k7dA1 GLN 785 HA 0.02 0.07 0.45 -0.75 4.36 4.14 3k7dA1 GLN 785 HB2 0.10 0.06 0.16 -0.04 2.15 2.42 3k7dA1 GLN 785 HB3 -0.06 -0.05 -0.11 -0.04 2.02 1.76 3k7dA1 GLN 785 HG2 -0.08 -0.01 -0.06 -0.04 2.40 2.21 3k7dA1 GLN 785 HG3 0.03 0.05 -0.06 -0.04 2.39 2.37 3k7dA1 GLN 785 HE21 -1.95 -0.03 -0.03 -0.04 6.97 4.92 3k7dA1 GLN 785 HE22 -0.76 -0.01 -0.05 -0.04 7.69 6.83 3k7dA1 ALA 786 H 0.18 0.50 -0.27 -0.55 8.40 8.27 3k7dA1 ALA 786 HA 0.19 -0.05 0.33 -0.75 4.34 4.06 3k7dA1 ALA 786 HB3 0.36 0.02 0.09 -0.04 1.41 1.84 3k7dA1 LEU 787 H 0.16 0.31 -0.65 -0.55 8.37 7.65 3k7dA1 LEU 787 HA -0.07 -0.07 0.30 -0.75 4.35 3.76 3k7dA1 LEU 787 HB2 0.20 0.01 0.07 -0.04 1.64 1.88 3k7dA1 LEU 787 HB3 0.07 0.19 0.11 -0.04 1.64 1.96 3k7dA1 LEU 787 HG -0.01 0.06 -0.04 -0.04 1.64 1.62 3k7dA1 LEU 787 HD13 0.23 -0.04 -0.04 -0.04 0.93 1.04 3k7dA1 LEU 787 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 3k7dA1 VAL 788 H 0.04 0.46 -0.23 -0.55 8.24 7.97 3k7dA1 VAL 788 HA -0.01 0.05 0.43 -0.75 4.13 3.85 3k7dA1 VAL 788 HB 0.01 0.07 0.11 -0.04 2.12 2.27 3k7dA1 VAL 788 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 3k7dA1 VAL 788 HG23 -0.01 0.01 0.11 -0.04 0.95 1.03 3k7dA1 ARG 789 H 0.00 0.26 -0.55 -0.55 8.46 7.62 3k7dA1 ARG 789 HA 0.03 0.28 0.27 -0.75 4.34 4.17 3k7dA1 ARG 789 HB2 0.05 -0.03 0.03 -0.04 1.90 1.91 3k7dA1 ARG 789 HB3 0.05 0.03 0.11 -0.04 1.80 1.95 3k7dA1 ARG 789 HG2 0.05 -0.04 -0.05 -0.04 1.67 1.59 3k7dA1 ARG 789 HG3 0.05 0.13 -0.04 -0.04 1.67 1.77 3k7dA1 ARG 789 HD2 0.08 0.04 -0.03 -0.04 3.22 3.27 3k7dA1 ARG 789 HD3 0.09 -0.20 -0.04 -0.04 3.22 3.04 3k7dA1 ALA 790 H -0.15 0.26 -0.21 -0.55 8.40 7.77 3k7dA1 ALA 790 HA -0.30 0.27 0.57 -0.75 4.34 4.13 3k7dA1 ALA 790 HB3 -0.68 -0.02 -0.03 -0.04 1.41 0.63 3k7dA1 ARG 791 H -0.23 0.45 0.36 -0.55 8.46 8.49 3k7dA1 ARG 791 HA 0.00 0.11 0.58 -0.75 4.34 4.27 3k7dA1 ARG 791 HB2 0.01 -0.04 0.06 -0.04 1.90 1.90 3k7dA1 ARG 791 HB3 0.06 0.17 -0.10 -0.04 1.80 1.88 3k7dA1 ARG 791 HG2 -0.08 0.11 0.05 -0.04 1.67 1.71 3k7dA1 ARG 791 HG3 -0.13 -0.14 -0.18 -0.04 1.67 1.18 3k7dA1 ARG 791 HD2 0.15 -0.05 -0.04 -0.04 3.22 3.25 3k7dA1 ARG 791 HD3 0.23 0.03 0.00 -0.04 3.22 3.44 3k7dA1 VAL 792 H -0.19 0.18 0.12 -0.55 8.24 7.80 3k7dA1 VAL 792 HA -0.39 0.06 0.65 -0.75 4.13 3.69 3k7dA1 VAL 792 HB -0.11 0.03 0.12 -0.04 2.12 2.11 3k7dA1 VAL 792 HG13 -0.13 0.01 -0.30 -0.04 0.97 0.51 3k7dA1 VAL 792 HG23 -0.39 -0.01 -0.04 -0.04 0.95 0.47 3k7dA1 VAL 793 H -0.16 0.58 0.46 -0.55 8.24 8.57 3k7dA1 VAL 793 HA -0.09 0.22 0.93 -0.75 4.13 4.44 3k7dA1 VAL 793 HB -0.10 -0.03 0.07 -0.04 2.12 2.02 3k7dA1 VAL 793 HG13 -0.24 0.02 -0.12 -0.04 0.97 0.59 3k7dA1 VAL 793 HG23 -0.10 -0.01 -0.20 -0.04 0.95 0.59 3k7dA1 TYR 794 H -0.00 0.41 0.26 -0.55 8.29 8.40 3k7dA1 TYR 794 HA -0.01 0.12 0.28 -0.75 4.56 4.20 3k7dA1 TYR 794 HB2 0.04 0.18 0.05 -0.04 3.06 3.28 3k7dA1 TYR 794 HB3 0.05 -0.11 0.09 -0.04 2.98 2.96 3k7dA1 TYR 794 HD2 0.07 -0.02 -0.19 -0.04 7.15 6.96 3k7dA1 TYR 794 HE2 0.05 0.01 -0.05 -0.04 6.85 6.81 3k7dA1 GLY 795 H -0.51 0.31 0.12 -0.55 8.43 7.81 3k7dA1 GLY 795 HA2 -0.12 0.20 0.39 -0.51 4.01 3.97 3k7dA1 GLY 795 HA3 -0.11 0.06 0.61 -0.51 4.01 4.07 3k7dA1 ASP 796 H -0.06 0.03 0.14 -0.55 8.40 7.96 3k7dA1 ASP 796 HA -0.12 0.30 0.71 -0.75 4.63 4.77 3k7dA1 ASP 796 HB2 -0.04 0.10 0.22 -0.04 2.71 2.95 3k7dA1 ASP 796 HB3 -0.07 -0.04 0.18 -0.04 2.70 2.73 3k7dA1 PRO 797 HA -0.02 0.17 0.37 -0.51 4.44 4.44 3k7dA1 PRO 797 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 3k7dA1 PRO 797 HB3 -0.01 0.12 0.08 -0.04 2.02 2.16 3k7dA1 PRO 797 HG2 -0.02 0.08 0.10 -0.04 2.03 2.15 3k7dA1 PRO 797 HG3 -0.03 0.13 0.08 -0.04 2.03 2.17 3k7dA1 PRO 797 HD2 -0.03 0.03 0.24 -0.04 3.68 3.87 3k7dA1 PRO 797 HD3 -0.06 0.18 0.24 -0.04 3.65 3.97 3k7dA1 GLN 798 H -0.00 0.10 -0.11 -0.55 8.47 7.91 3k7dA1 GLN 798 HA 0.02 0.16 0.37 -0.75 4.36 4.15 3k7dA1 GLN 798 HB2 0.02 0.09 0.09 -0.04 2.15 2.30 3k7dA1 GLN 798 HB3 0.03 -0.12 0.09 -0.04 2.02 1.98 3k7dA1 GLN 798 HG2 0.08 -0.04 -0.23 -0.04 2.40 2.17 3k7dA1 GLN 798 HG3 0.04 0.03 -0.03 -0.04 2.39 2.39 3k7dA1 GLN 798 HE21 0.07 0.10 -0.02 -0.04 6.97 7.07 3k7dA1 GLN 798 HE22 0.09 -0.08 -0.05 -0.04 7.69 7.61 3k7dA1 LEU 799 H 0.03 0.01 -0.21 -0.55 8.37 7.66 3k7dA1 LEU 799 HA 0.10 0.06 0.29 -0.75 4.35 4.04 3k7dA1 LEU 799 HB2 0.02 -0.13 -0.02 -0.04 1.64 1.46 3k7dA1 LEU 799 HB3 -0.02 0.10 -0.16 -0.04 1.64 1.53 3k7dA1 LEU 799 HG -0.08 0.07 -0.26 -0.04 1.64 1.33 3k7dA1 LEU 799 HD13 -0.04 0.01 -0.21 -0.04 0.93 0.66 3k7dA1 LEU 799 HD23 0.01 0.01 -0.45 -0.04 0.89 0.42 3k7dA1 THR 800 H 0.00 0.49 -0.36 -0.55 8.28 7.86 3k7dA1 THR 800 HA 0.03 0.01 0.41 -0.75 4.39 4.08 3k7dA1 THR 800 HB -0.00 0.07 0.07 -0.04 4.32 4.42 3k7dA1 THR 800 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 3k7dA1 ALA 801 H 0.03 0.61 -0.12 -0.55 8.40 8.38 3k7dA1 ALA 801 HA 0.01 0.03 0.37 -0.75 4.34 4.00 3k7dA1 ALA 801 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 3k7dA1 HIS 802 H 0.14 0.47 -0.16 -0.55 8.41 8.31 3k7dA1 HIS 802 HA 0.00 0.03 0.31 -0.75 4.63 4.22 3k7dA1 HIS 802 HB2 0.02 0.03 0.05 -0.04 3.26 3.32 3k7dA1 HIS 802 HB3 0.03 0.05 0.06 -0.04 3.20 3.30 3k7dA1 HIS 802 HD2 0.03 0.02 -0.07 -0.04 6.97 6.91 3k7dA1 HIS 802 HE1 0.03 -0.04 -0.06 -0.04 7.75 7.63 3k7dA1 PHE 803 H 0.22 0.64 -0.08 -0.55 8.34 8.57 3k7dA1 PHE 803 HA 0.02 -0.01 0.43 -0.75 4.62 4.31 3k7dA1 PHE 803 HB2 -0.15 -0.07 0.04 -0.04 3.15 2.93 3k7dA1 PHE 803 HB3 -0.07 0.08 0.11 -0.04 3.06 3.14 3k7dA1 PHE 803 HD2 -0.24 -0.00 -0.16 -0.04 7.28 6.84 3k7dA1 PHE 803 HE2 -0.09 0.09 -0.14 -0.04 7.38 7.19 3k7dA1 PHE 803 HZ -0.14 0.13 -0.24 -0.04 7.32 7.02 3k7dA1 ASP 804 H 0.11 0.64 -0.20 -0.55 8.40 8.41 3k7dA1 ASP 804 HA -0.09 0.05 0.27 -0.75 4.63 4.10 3k7dA1 ASP 804 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 3k7dA1 ASP 804 HB3 -0.04 -0.00 -0.01 -0.04 2.70 2.60 3k7dA1 ALA 805 H -0.03 0.59 -0.09 -0.55 8.40 8.32 3k7dA1 ALA 805 HA -0.08 0.05 0.40 -0.75 4.34 3.96 3k7dA1 ALA 805 HB3 -0.05 -0.00 0.06 -0.04 1.41 1.38 3k7dA1 VAL 806 H -0.04 0.48 -0.21 -0.55 8.24 7.92 3k7dA1 VAL 806 HA -0.06 0.03 0.48 -0.75 4.13 3.83 3k7dA1 VAL 806 HB -0.01 0.08 0.15 -0.04 2.12 2.30 3k7dA1 VAL 806 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.75 3k7dA1 VAL 806 HG23 0.17 0.02 0.01 -0.04 0.95 1.12 3k7dA1 ARG 807 H -0.44 0.71 -0.02 -0.55 8.46 8.16 3k7dA1 ARG 807 HA -0.23 -0.02 0.31 -0.75 4.34 3.65 3k7dA1 ARG 807 HB2 -0.75 -0.08 0.04 -0.04 1.90 1.07 3k7dA1 ARG 807 HB3 -0.49 0.08 0.09 -0.04 1.80 1.44 3k7dA1 ARG 807 HG2 -0.14 -0.01 -0.28 -0.04 1.67 1.20 3k7dA1 ARG 807 HG3 -0.13 -0.05 -0.05 -0.04 1.67 1.40 3k7dA1 ARG 807 HD2 0.06 -0.05 -0.04 -0.04 3.22 3.16 3k7dA1 ARG 807 HD3 -0.03 -0.08 -0.04 -0.04 3.22 3.03 3k7dA1 ARG 808 H -0.17 0.55 -0.26 -0.55 8.46 8.03 3k7dA1 ARG 808 HA -0.11 0.03 0.31 -0.75 4.34 3.81 3k7dA1 ARG 808 HB2 -0.11 0.05 0.08 -0.04 1.90 1.89 3k7dA1 ARG 808 HB3 -0.10 0.03 0.11 -0.04 1.80 1.80 3k7dA1 ARG 808 HG2 -0.07 -0.01 -0.18 -0.04 1.67 1.37 3k7dA1 ARG 808 HG3 -0.08 0.01 0.03 -0.04 1.67 1.58 3k7dA1 ARG 808 HD2 -0.07 -0.03 -0.06 -0.04 3.22 3.02 3k7dA1 ARG 808 HD3 -0.09 0.00 -0.06 -0.04 3.22 3.03 3k7dA1 GLU 809 H -0.12 0.38 -0.44 -0.55 8.60 7.87 3k7dA1 GLU 809 HA -0.08 0.03 0.35 -0.75 4.29 3.85 3k7dA1 GLU 809 HB2 -0.07 -0.06 0.05 -0.04 2.09 1.98 3k7dA1 GLU 809 HB3 -0.09 0.10 0.16 -0.04 1.99 2.12 3k7dA1 GLU 809 HG2 -0.10 0.04 -0.33 -0.04 2.34 1.91 3k7dA1 GLU 809 HG3 -0.07 -0.02 -0.02 -0.04 2.34 2.19 3k7dA1 ILE 810 H -0.17 0.48 -0.08 -0.55 8.25 7.93 3k7dA1 ILE 810 HA -0.25 0.06 0.58 -0.75 4.18 3.81 3k7dA1 ILE 810 HB -0.25 0.04 0.09 -0.04 1.89 1.73 3k7dA1 ILE 810 HG12 -0.37 -0.05 -0.14 -0.04 1.49 0.89 3k7dA1 ILE 810 HG13 -0.32 0.03 -0.10 -0.04 1.21 0.78 3k7dA1 ILE 810 HG23 -0.70 -0.01 -0.17 -0.04 0.93 0.01 3k7dA1 ILE 810 HD13 -0.19 -0.04 -0.11 -0.04 0.88 0.50 3k7dA1 MET 811 H -0.15 0.67 -0.10 -0.55 8.47 8.35 3k7dA1 MET 811 HA -0.11 -0.03 0.31 -0.75 4.52 3.94 3k7dA1 MET 811 HB2 -0.08 0.08 0.09 -0.04 2.15 2.19 3k7dA1 MET 811 HB3 -0.07 -0.05 -0.06 -0.04 2.03 1.81 3k7dA1 MET 811 HG2 -0.11 0.23 -0.02 -0.04 2.63 2.69 3k7dA1 MET 811 HG3 -0.07 -0.01 -0.05 -0.04 2.56 2.38 3k7dA1 MET 811 HE3 -0.09 -0.01 -0.21 -0.04 2.10 1.75 3k7dA1 THR 812 H -0.08 0.38 -0.40 -0.55 8.28 7.63 3k7dA1 THR 812 HA 0.00 -0.05 -0.03 -0.75 4.39 3.56 3k7dA1 THR 812 HB 0.05 -0.04 -0.04 -0.04 4.32 4.24 3k7dA1 THR 812 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.02 3k7dA1 LEU 813 H -0.10 0.34 -0.59 -0.55 8.37 7.47 3k7dA1 LEU 813 HA -0.11 0.00 0.65 -0.75 4.35 4.14 3k7dA1 LEU 813 HB2 -0.12 0.06 0.05 -0.04 1.64 1.59 3k7dA1 LEU 813 HB3 -0.11 -0.02 -0.02 -0.04 1.64 1.45 3k7dA1 LEU 813 HG -0.15 0.20 0.14 -0.04 1.64 1.79 3k7dA1 LEU 813 HD13 -0.16 -0.03 0.03 -0.04 0.93 0.72 3k7dA1 LEU 813 HD23 -0.10 -0.04 0.02 -0.04 0.89 0.73 3k7dA1 PRO 814 HA -0.28 0.07 0.65 -0.51 4.44 4.37 3k7dA1 PRO 814 HB2 -0.26 -0.06 0.00 -0.04 2.28 1.91 3k7dA1 PRO 814 HB3 -0.89 0.02 0.12 -0.04 2.02 1.24 3k7dA1 PRO 814 HG2 -0.21 -0.04 0.14 -0.04 2.03 1.88 3k7dA1 PRO 814 HG3 -0.36 -0.00 0.11 -0.04 2.03 1.74 3k7dA1 PRO 814 HD2 -0.19 0.04 0.27 -0.04 3.68 3.76 3k7dA1 PRO 814 HD3 -0.37 0.22 0.26 -0.04 3.65 3.72 3k7dA1 ARG 815 H -0.12 0.30 0.22 -0.55 8.46 8.31 3k7dA1 ARG 815 HA -0.06 0.09 0.84 -0.75 4.34 4.45 3k7dA1 ARG 815 HB2 -0.09 0.12 0.08 -0.04 1.90 1.97 3k7dA1 ARG 815 HB3 -0.04 -0.11 -0.05 -0.04 1.80 1.56 3k7dA1 ARG 815 HG2 -0.03 -0.07 -0.12 -0.04 1.67 1.40 3k7dA1 ARG 815 HG3 -0.07 0.28 -0.35 -0.04 1.67 1.49 3k7dA1 ARG 815 HD2 -0.05 0.29 -0.07 -0.04 3.22 3.34 3k7dA1 ARG 815 HD3 0.00 -0.19 -0.07 -0.04 3.22 2.92 3k7dA1 GLU 816 H -0.03 0.14 0.11 -0.55 8.60 8.27 3k7dA1 GLU 816 HA -0.03 0.09 0.63 -0.75 4.29 4.23 3k7dA1 GLU 816 HB2 -0.00 -0.09 0.15 -0.04 2.09 2.10 3k7dA1 GLU 816 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.99 3k7dA1 GLU 816 HG2 -0.02 0.07 0.04 -0.04 2.34 2.38 3k7dA1 GLU 816 HG3 -0.02 0.05 0.11 -0.04 2.34 2.44 3k7dA1 GLY 817 H -0.01 0.15 0.23 -0.55 8.43 8.25 3k7dA1 GLY 817 HA2 -0.04 0.19 0.15 -0.51 4.01 3.79 3k7dA1 GLY 817 HA3 -0.00 0.08 0.38 -0.51 4.01 3.96 3k7dA1 LYS 818 H 0.03 0.07 0.03 -0.55 8.42 7.99 3k7dA1 LYS 818 HA 0.05 0.16 0.40 -0.75 4.32 4.18 3k7dA1 LYS 818 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 3k7dA1 LYS 818 HB3 0.02 -0.03 0.05 -0.04 1.79 1.80 3k7dA1 LYS 818 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.35 3k7dA1 LYS 818 HG3 0.02 0.07 0.03 -0.04 1.46 1.55 3k7dA1 LYS 818 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 3k7dA1 LYS 818 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3k7dA1 LYS 818 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3k7dA1 LYS 818 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 3k7dA1 THR 819 H 0.02 0.06 -0.19 -0.55 8.28 7.62 3k7dA1 THR 819 HA 0.03 0.05 0.52 -0.75 4.39 4.23 3k7dA1 THR 819 HB 0.02 0.12 0.10 -0.04 4.32 4.52 3k7dA1 THR 819 HG23 0.03 0.01 -0.04 -0.04 1.22 1.17 3k7dA1 LEU 820 H 0.05 0.58 -0.16 -0.55 8.37 8.29 3k7dA1 LEU 820 HA 0.07 -0.04 0.39 -0.75 4.35 4.02 3k7dA1 LEU 820 HB2 0.04 -0.02 0.01 -0.04 1.64 1.63 3k7dA1 LEU 820 HB3 0.08 0.22 0.07 -0.04 1.64 1.96 3k7dA1 LEU 820 HG 0.34 -0.02 -0.33 -0.04 1.64 1.59 3k7dA1 LEU 820 HD13 0.10 -0.03 -0.02 -0.04 0.93 0.94 3k7dA1 LEU 820 HD23 -0.06 0.05 -0.14 -0.04 0.89 0.71 3k7dA1 GLN 821 H 0.09 0.38 -0.18 -0.55 8.47 8.22 3k7dA1 GLN 821 HA -0.29 0.03 0.38 -0.75 4.36 3.72 3k7dA1 GLN 821 HB2 0.13 0.08 0.11 -0.04 2.15 2.43 3k7dA1 GLN 821 HB3 -0.00 -0.00 0.17 -0.04 2.02 2.15 3k7dA1 GLN 821 HG2 -0.23 0.05 -0.07 -0.04 2.40 2.12 3k7dA1 GLN 821 HG3 -0.44 0.07 0.11 -0.04 2.39 2.08 3k7dA1 GLN 821 HE21 -0.00 0.19 -0.31 -0.04 6.97 6.80 3k7dA1 GLN 821 HE22 -0.06 0.59 -0.05 -0.04 7.69 8.13 3k7dA1 THR 822 H 0.01 0.65 -0.04 -0.55 8.28 8.35 3k7dA1 THR 822 HA -0.00 0.03 0.51 -0.75 4.39 4.18 3k7dA1 THR 822 HB 0.02 0.12 0.23 -0.04 4.32 4.65 3k7dA1 THR 822 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 3k7dA1 GLU 823 H 0.04 0.54 -0.17 -0.55 8.60 8.47 3k7dA1 GLU 823 HA 0.06 -0.03 0.32 -0.75 4.29 3.89 3k7dA1 GLU 823 HB2 0.08 0.18 0.16 -0.04 2.09 2.47 3k7dA1 GLU 823 HB3 0.10 -0.13 -0.07 -0.04 1.99 1.85 3k7dA1 GLU 823 HG2 0.07 -0.07 0.04 -0.04 2.34 2.33 3k7dA1 GLU 823 HG3 0.06 0.24 0.05 -0.04 2.34 2.64 3k7dA1 VAL 824 H 0.05 0.67 -0.11 -0.55 8.24 8.30 3k7dA1 VAL 824 HA 0.20 -0.03 0.52 -0.75 4.13 4.06 3k7dA1 VAL 824 HB -0.08 0.14 0.17 -0.04 2.12 2.32 3k7dA1 VAL 824 HG13 0.26 -0.01 -0.09 -0.04 0.97 1.09 3k7dA1 VAL 824 HG23 0.14 0.04 0.02 -0.04 0.95 1.11 3k7dA1 ARG 825 H 0.01 0.74 -0.01 -0.55 8.46 8.65 3k7dA1 ARG 825 HA 0.38 -0.04 0.38 -0.75 4.34 4.30 3k7dA1 ARG 825 HB2 -0.07 0.19 0.17 -0.04 1.90 2.14 3k7dA1 ARG 825 HB3 0.04 0.04 0.18 -0.04 1.80 2.02 3k7dA1 ARG 825 HG2 0.18 -0.07 -0.17 -0.04 1.67 1.56 3k7dA1 ARG 825 HG3 0.41 -0.10 -0.01 -0.04 1.67 1.93 3k7dA1 ARG 825 HD2 0.16 -0.11 -0.07 -0.04 3.22 3.16 3k7dA1 ARG 825 HD3 -0.02 0.39 -0.02 -0.04 3.22 3.53 3k7dA1 GLU 826 H 0.08 0.66 -0.06 -0.55 8.60 8.74 3k7dA1 GLU 826 HA 0.07 -0.01 0.40 -0.75 4.29 3.99 3k7dA1 GLU 826 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 3k7dA1 GLU 826 HB3 0.05 0.24 0.20 -0.04 1.99 2.44 3k7dA1 GLU 826 HG2 0.03 0.04 -0.12 -0.04 2.34 2.25 3k7dA1 GLU 826 HG3 0.01 -0.07 -0.04 -0.04 2.34 2.21 3k7dA1 MET 827 H 0.15 0.43 -0.39 -0.55 8.47 8.12 3k7dA1 MET 827 HA 0.04 -0.02 0.25 -0.75 4.52 4.03 3k7dA1 MET 827 HB2 0.17 0.26 0.20 -0.04 2.15 2.74 3k7dA1 MET 827 HB3 0.37 0.06 0.12 -0.04 2.03 2.53 3k7dA1 MET 827 HG2 0.18 -0.07 0.01 -0.04 2.63 2.71 3k7dA1 MET 827 HG3 0.14 -0.03 -0.05 -0.04 2.56 2.58 3k7dA1 MET 827 HE3 0.02 -0.01 0.00 -0.04 2.10 2.07 3k7dA1 ARG 828 H 0.27 0.67 0.03 -0.55 8.46 8.88 3k7dA1 ARG 828 HA -0.38 -0.04 0.48 -0.75 4.34 3.64 3k7dA1 ARG 828 HB2 0.19 0.05 0.11 -0.04 1.90 2.21 3k7dA1 ARG 828 HB3 0.22 0.17 0.15 -0.04 1.80 2.30 3k7dA1 ARG 828 HG2 -0.93 -0.02 -0.06 -0.04 1.67 0.61 3k7dA1 ARG 828 HG3 -0.44 -0.01 -0.20 -0.04 1.67 0.97 3k7dA1 ARG 828 HD2 -1.10 -0.02 -0.00 -0.04 3.22 2.06 3k7dA1 ARG 828 HD3 -0.92 0.02 -0.10 -0.04 3.22 2.17 3k7dA1 GLU 829 H 0.06 0.57 -0.23 -0.55 8.60 8.45 3k7dA1 GLU 829 HA -0.07 -0.01 0.27 -0.75 4.29 3.73 3k7dA1 GLU 829 HB2 0.04 0.13 0.13 -0.04 2.09 2.34 3k7dA1 GLU 829 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.90 3k7dA1 GLU 829 HG2 0.00 -0.06 -0.01 -0.04 2.34 2.23 3k7dA1 GLU 829 HG3 0.11 0.11 0.02 -0.04 2.34 2.53 3k7dA1 LYS 830 H -0.00 0.55 -0.07 -0.55 8.42 8.34 3k7dA1 LYS 830 HA 0.03 0.02 0.54 -0.75 4.32 4.15 3k7dA1 LYS 830 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 3k7dA1 LYS 830 HB3 -0.05 0.11 0.18 -0.04 1.79 1.99 3k7dA1 LYS 830 HG2 -0.16 -0.04 -0.03 -0.04 1.46 1.19 3k7dA1 LYS 830 HG3 -0.20 0.01 -0.26 -0.04 1.46 0.97 3k7dA1 LYS 830 HD2 0.06 -0.01 0.04 -0.04 1.69 1.74 3k7dA1 LYS 830 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.63 3k7dA1 LYS 830 HE2 -0.20 -0.02 -0.03 -0.04 2.99 2.70 3k7dA1 LYS 830 HE3 -0.61 -0.00 -0.06 -0.04 2.99 2.27 3k7dA1 MET 831 H -0.07 0.68 -0.03 -0.55 8.47 8.51 3k7dA1 MET 831 HA -0.08 -0.03 0.39 -0.75 4.52 4.05 3k7dA1 MET 831 HB2 -0.15 0.16 0.16 -0.04 2.15 2.28 3k7dA1 MET 831 HB3 -0.09 -0.10 0.00 -0.04 2.03 1.80 3k7dA1 MET 831 HG2 -0.08 -0.07 0.00 -0.04 2.63 2.44 3k7dA1 MET 831 HG3 -0.06 0.10 0.05 -0.04 2.56 2.61 3k7dA1 MET 831 HE3 0.08 -0.02 -0.05 -0.04 2.10 2.07 3k7dA1 ARG 832 H -0.08 0.44 -0.32 -0.55 8.46 7.95 3k7dA1 ARG 832 HA -0.09 0.04 0.26 -0.75 4.34 3.80 3k7dA1 ARG 832 HB2 -0.16 0.05 0.08 -0.04 1.90 1.83 3k7dA1 ARG 832 HB3 -0.09 0.05 0.07 -0.04 1.80 1.79 3k7dA1 ARG 832 HG2 -0.09 0.01 0.06 -0.04 1.67 1.61 3k7dA1 ARG 832 HG3 -0.13 0.21 0.08 -0.04 1.67 1.79 3k7dA1 ARG 832 HD2 -0.10 0.00 -0.01 -0.04 3.22 3.07 3k7dA1 ARG 832 HD3 -0.12 -0.19 0.03 -0.04 3.22 2.90 3k7dA1 ALA 833 H 0.01 0.40 -0.22 -0.55 8.40 8.05 3k7dA1 ALA 833 HA -0.06 0.04 0.50 -0.75 4.34 4.06 3k7dA1 ALA 833 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.49 3k7dA1 HIS 834 H 0.11 0.41 -0.38 -0.55 8.41 8.01 3k7dA1 HIS 834 HA -0.06 0.15 0.79 -0.75 4.63 4.76 3k7dA1 HIS 834 HB2 -0.07 0.06 0.02 -0.04 3.26 3.23 3k7dA1 HIS 834 HB3 -0.06 -0.10 0.06 -0.04 3.20 3.07 3k7dA1 HIS 834 HD2 -0.06 0.28 -0.02 -0.04 6.97 7.12 3k7dA1 HIS 834 HE1 -0.05 -0.05 -0.03 -0.04 7.75 7.58 3k7dA1 LEU 835 H -0.01 0.36 -0.06 -0.55 8.37 8.12 3k7dA1 LEU 835 HA -0.01 0.12 0.99 -0.75 4.35 4.69 3k7dA1 LEU 835 HB2 -0.03 0.37 0.04 -0.04 1.64 1.99 3k7dA1 LEU 835 HB3 -0.04 -0.12 -0.15 -0.04 1.64 1.29 3k7dA1 LEU 835 HG -0.02 -0.10 -0.00 -0.04 1.64 1.48 3k7dA1 LEU 835 HD13 -0.00 0.05 -0.16 -0.04 0.93 0.78 3k7dA1 LEU 835 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.74 3k7dA1 GLY 836 H -0.03 0.05 0.10 -0.55 8.43 8.02 3k7dA1 GLY 836 HA2 -0.03 -0.11 0.32 -0.51 4.01 3.68 3k7dA1 GLY 836 HA3 -0.05 0.12 0.58 -0.51 4.01 4.15 3k7dA1 ASN 837 H -0.04 -0.04 0.10 -0.55 8.53 8.00 3k7dA1 ASN 837 HA -0.10 0.09 0.60 -0.75 4.76 4.60 3k7dA1 ASN 837 HB2 -0.14 -0.01 0.06 -0.04 2.88 2.75 3k7dA1 ASN 837 HB3 -0.12 -0.05 0.05 -0.04 2.79 2.63 3k7dA1 ASN 837 HD21 -0.20 0.02 -0.04 -0.04 7.03 6.77 3k7dA1 ASN 837 HD22 -0.51 0.03 -0.02 -0.04 7.74 7.20 3k7dA1 LYS 838 H -0.23 0.09 0.10 -0.55 8.42 7.83 3k7dA1 LYS 838 HA -0.12 0.28 0.43 -0.75 4.32 4.16 3k7dA1 LYS 838 HB2 -0.16 0.04 0.09 -0.04 1.87 1.80 3k7dA1 LYS 838 HB3 -0.16 0.12 -0.04 -0.04 1.79 1.67 3k7dA1 LYS 838 HG2 -0.57 -0.10 -0.11 -0.04 1.46 0.64 3k7dA1 LYS 838 HG3 -0.31 -0.02 -0.07 -0.04 1.46 1.02 3k7dA1 LYS 838 HD2 -0.15 0.04 -0.01 -0.04 1.69 1.52 3k7dA1 LYS 838 HD3 -0.16 0.06 -0.01 -0.04 1.68 1.54 3k7dA1 LYS 838 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.86 3k7dA1 LYS 838 HE3 -0.18 -0.05 -0.01 -0.04 2.99 2.71 3k7dA1 HIS 839 H -0.13 -0.01 -0.28 -0.55 8.41 7.45 3k7dA1 HIS 839 HA -0.05 0.17 0.75 -0.75 4.63 4.75 3k7dA1 HIS 839 HB2 -0.12 -0.02 0.01 -0.04 3.26 3.09 3k7dA1 HIS 839 HB3 -0.05 -0.08 -0.02 -0.04 3.20 3.00 3k7dA1 HIS 839 HD2 -0.14 -0.03 -0.02 -0.04 6.97 6.73 3k7dA1 HIS 839 HE1 -0.03 0.04 -0.03 -0.04 7.75 7.69 3k7dA1 ARG 840 H 0.08 0.15 0.19 -0.55 8.46 8.33 3k7dA1 ARG 840 HA 0.02 0.16 0.29 -0.75 4.34 4.06 3k7dA1 ARG 840 HB2 0.03 -0.06 0.13 -0.04 1.90 1.97 3k7dA1 ARG 840 HB3 0.02 0.03 0.05 -0.04 1.80 1.85 3k7dA1 ARG 840 HG2 0.00 0.02 0.05 -0.04 1.67 1.71 3k7dA1 ARG 840 HG3 0.00 0.07 0.07 -0.04 1.67 1.77 3k7dA1 ARG 840 HD2 0.00 0.04 0.05 -0.04 3.22 3.28 3k7dA1 ARG 840 HD3 0.03 -0.05 0.10 -0.04 3.22 3.26 3k7dA1 ASP 841 H 0.06 0.01 -0.23 -0.55 8.40 7.69 3k7dA1 ASP 841 HA 0.04 0.16 0.36 -0.75 4.63 4.43 3k7dA1 ASP 841 HB2 0.02 -0.03 0.14 -0.04 2.71 2.81 3k7dA1 ASP 841 HB3 0.02 0.02 0.04 -0.04 2.70 2.73 3k7dA1 ARG 842 H 0.06 0.42 -0.59 -0.55 8.46 7.80 3k7dA1 ARG 842 HA 0.12 0.14 0.89 -0.75 4.34 4.75 3k7dA1 ARG 842 HB2 -0.03 -0.00 -0.13 -0.04 1.90 1.70 3k7dA1 ARG 842 HB3 0.14 0.01 -0.15 -0.04 1.80 1.77 3k7dA1 ARG 842 HG2 0.03 -0.18 -0.39 -0.04 1.67 1.08 3k7dA1 ARG 842 HG3 -0.08 -0.02 -0.17 -0.04 1.67 1.37 3k7dA1 ARG 842 HD2 0.09 0.11 -0.30 -0.04 3.22 3.08 3k7dA1 ARG 842 HD3 0.05 -0.01 -0.18 -0.04 3.22 3.04 3k7dA1 PHE 843 H 0.24 0.91 0.15 -0.55 8.34 9.09 3k7dA1 PHE 843 HA 0.04 0.19 0.80 -0.75 4.62 4.90 3k7dA1 PHE 843 HB2 0.06 0.07 -0.07 -0.04 3.15 3.17 3k7dA1 PHE 843 HB3 0.10 0.04 -0.02 -0.04 3.06 3.14 3k7dA1 PHE 843 HD2 0.14 -0.02 -0.12 -0.04 7.28 7.24 3k7dA1 PHE 843 HE2 0.05 -0.02 -0.30 -0.04 7.38 7.07 3k7dA1 PHE 843 HZ -0.01 0.06 -0.23 -0.04 7.32 7.10 3k7dA1 ASP 844 H -0.04 0.30 -0.00 -0.55 8.40 8.11 3k7dA1 ASP 844 HA -0.15 0.16 0.90 -0.75 4.63 4.78 3k7dA1 ASP 844 HB2 -0.07 0.15 0.17 -0.04 2.71 2.92 3k7dA1 ASP 844 HB3 -0.12 -0.04 0.20 -0.04 2.70 2.71 3k7dA1 ILE 845 H -0.35 0.59 0.37 -0.55 8.25 8.31 3k7dA1 ILE 845 HA -1.21 0.11 0.06 -0.75 4.18 2.39 3k7dA1 ILE 845 HB -0.19 0.06 0.22 -0.04 1.89 1.94 3k7dA1 ILE 845 HG12 -0.02 -0.01 0.01 -0.04 1.49 1.43 3k7dA1 ILE 845 HG13 -0.26 0.06 0.06 -0.04 1.21 1.02 3k7dA1 ILE 845 HG23 -0.15 0.01 -0.10 -0.04 0.93 0.66 3k7dA1 ILE 845 HD13 0.08 0.01 -0.06 -0.04 0.88 0.86 3k7dA1 LYS 846 H -0.17 0.11 -0.04 -0.55 8.42 7.76 3k7dA1 LYS 846 HA -0.05 -0.04 0.68 -0.75 4.32 4.16 3k7dA1 LYS 846 HB2 -0.06 0.04 0.12 -0.04 1.87 1.93 3k7dA1 LYS 846 HB3 -0.06 -0.01 0.10 -0.04 1.79 1.77 3k7dA1 LYS 846 HG2 -0.02 0.02 -0.17 -0.04 1.46 1.25 3k7dA1 LYS 846 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 3k7dA1 LYS 846 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 3k7dA1 LYS 846 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.60 3k7dA1 LYS 846 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 3k7dA1 LYS 846 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 3k7dA1 ALA 847 H -0.13 -0.00 -0.20 -0.55 8.40 7.52 3k7dA1 ALA 847 HA -0.08 0.10 0.21 -0.75 4.34 3.81 3k7dA1 ALA 847 HB3 -0.07 0.02 -0.09 -0.04 1.41 1.23 3k7dA1 ASP 848 H -0.09 0.47 0.02 -0.55 8.40 8.25 3k7dA1 ASP 848 HA -0.02 0.18 0.49 -0.75 4.63 4.53 3k7dA1 ASP 848 HB2 0.21 0.10 0.04 -0.04 2.71 3.01 3k7dA1 ASP 848 HB3 0.25 0.08 0.06 -0.04 2.70 3.04 3k7dA1 GLU 849 H -0.02 0.16 0.12 -0.55 8.60 8.32 3k7dA1 GLU 849 HA -0.19 -0.01 0.45 -0.75 4.29 3.78 3k7dA1 GLU 849 HB2 -0.04 0.01 0.15 -0.04 2.09 2.17 3k7dA1 GLU 849 HB3 -0.08 0.01 -0.01 -0.04 1.99 1.87 3k7dA1 GLU 849 HG2 -0.23 0.01 0.05 -0.04 2.34 2.13 3k7dA1 GLU 849 HG3 -0.09 0.03 0.07 -0.04 2.34 2.31 3k7dA1 GLY 850 H -0.10 0.09 0.18 -0.55 8.43 8.05 3k7dA1 GLY 850 HA2 0.03 -0.09 0.27 -0.51 4.01 3.71 3k7dA1 GLY 850 HA3 -0.01 0.13 0.69 -0.51 4.01 4.31 3k7dA1 GLY 851 H 0.06 0.22 -0.03 -0.55 8.43 8.14 3k7dA1 GLY 851 HA2 0.28 0.14 0.60 -0.51 4.01 4.52 3k7dA1 GLY 851 HA3 0.14 0.15 0.17 -0.51 4.01 3.95 3k7dA1 ILE 852 H 0.02 0.49 0.41 -0.55 8.25 8.62 3k7dA1 ILE 852 HA 0.15 0.05 0.32 -0.75 4.18 3.94 3k7dA1 ILE 852 HB 0.03 -0.04 0.21 -0.04 1.89 2.04 3k7dA1 ILE 852 HG12 0.04 0.01 0.03 -0.04 1.49 1.54 3k7dA1 ILE 852 HG13 -0.01 0.07 0.01 -0.04 1.21 1.25 3k7dA1 ILE 852 HG23 0.21 -0.00 -0.13 -0.04 0.93 0.97 3k7dA1 ILE 852 HD13 -0.10 -0.02 -0.20 -0.04 0.88 0.51 3k7dA1 THR 853 H 0.01 0.66 0.11 -0.55 8.28 8.51 3k7dA1 THR 853 HA 0.14 0.02 0.41 -0.75 4.39 4.20 3k7dA1 THR 853 HB -0.10 0.14 0.09 -0.04 4.32 4.41 3k7dA1 THR 853 HG23 -0.14 0.00 -0.07 -0.04 1.22 0.96 3k7dA1 ASP 854 H -0.05 0.18 -0.35 -0.55 8.40 7.63 3k7dA1 ASP 854 HA -0.14 0.06 0.33 -0.75 4.63 4.13 3k7dA1 ASP 854 HB2 -0.01 0.25 0.03 -0.04 2.71 2.93 3k7dA1 ASP 854 HB3 0.05 0.01 -0.10 -0.04 2.70 2.62 3k7dA1 ILE 855 H 0.15 0.37 -0.24 -0.55 8.25 7.98 3k7dA1 ILE 855 HA 0.21 0.03 0.40 -0.75 4.18 4.06 3k7dA1 ILE 855 HB 0.17 0.12 0.15 -0.04 1.89 2.29 3k7dA1 ILE 855 HG12 0.15 -0.04 -0.00 -0.04 1.49 1.55 3k7dA1 ILE 855 HG13 0.15 0.06 -0.03 -0.04 1.21 1.36 3k7dA1 ILE 855 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.76 3k7dA1 ILE 855 HD13 0.19 -0.01 -0.09 -0.04 0.88 0.94 3k7dA1 GLU 856 H 0.19 0.54 -0.11 -0.55 8.60 8.67 3k7dA1 GLU 856 HA 0.07 -0.00 0.35 -0.75 4.29 3.95 3k7dA1 GLU 856 HB2 0.15 -0.02 0.09 -0.04 2.09 2.27 3k7dA1 GLU 856 HB3 0.28 0.13 0.20 -0.04 1.99 2.57 3k7dA1 GLU 856 HG2 0.16 0.02 -0.21 -0.04 2.34 2.27 3k7dA1 GLU 856 HG3 0.10 0.00 0.00 -0.04 2.34 2.41 3k7dA1 PHE 857 H 0.52 0.53 -0.25 -0.55 8.34 8.58 3k7dA1 PHE 857 HA 0.18 0.02 0.31 -0.75 4.62 4.37 3k7dA1 PHE 857 HB2 0.38 0.13 0.12 -0.04 3.15 3.73 3k7dA1 PHE 857 HB3 0.48 -0.00 -0.11 -0.04 3.06 3.39 3k7dA1 PHE 857 HD2 0.23 0.04 -0.03 -0.04 7.28 7.48 3k7dA1 PHE 857 HE2 0.12 -0.03 -0.04 -0.04 7.38 7.39 3k7dA1 PHE 857 HZ 0.08 -0.02 -0.09 -0.04 7.32 7.25 3k7dA1 ILE 858 H 0.41 0.47 -0.19 -0.55 8.25 8.39 3k7dA1 ILE 858 HA 0.19 0.04 0.53 -0.75 4.18 4.18 3k7dA1 ILE 858 HB 0.19 0.11 0.17 -0.04 1.89 2.33 3k7dA1 ILE 858 HG12 0.23 -0.01 -0.04 -0.04 1.49 1.63 3k7dA1 ILE 858 HG13 0.60 0.13 0.05 -0.04 1.21 1.95 3k7dA1 ILE 858 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 3k7dA1 ILE 858 HD13 0.41 -0.05 -0.15 -0.04 0.88 1.05 3k7dA1 THR 859 H 0.09 0.55 -0.14 -0.55 8.28 8.23 3k7dA1 THR 859 HA -0.06 0.01 0.27 -0.75 4.39 3.86 3k7dA1 THR 859 HB -0.04 -0.01 -0.07 -0.04 4.32 4.17 3k7dA1 THR 859 HG23 -0.05 0.04 -0.02 -0.04 1.22 1.15 3k7dA1 GLN 860 H 0.04 0.55 -0.07 -0.55 8.47 8.45 3k7dA1 GLN 860 HA -0.01 0.07 0.42 -0.75 4.36 4.08 3k7dA1 GLN 860 HB2 -0.09 -0.01 0.13 -0.04 2.15 2.14 3k7dA1 GLN 860 HB3 -0.05 -0.05 0.06 -0.04 2.02 1.94 3k7dA1 GLN 860 HG2 -0.00 0.06 0.02 -0.04 2.40 2.44 3k7dA1 GLN 860 HG3 0.01 0.09 0.07 -0.04 2.39 2.51 3k7dA1 GLN 860 HE21 0.05 -0.12 -0.11 -0.04 6.97 6.76 3k7dA1 GLN 860 HE22 0.04 0.02 -0.07 -0.04 7.69 7.65 3k7dA1 TYR 861 H 0.14 0.61 -0.19 -0.55 8.29 8.30 3k7dA1 TYR 861 HA -0.04 -0.04 0.35 -0.75 4.56 4.07 3k7dA1 TYR 861 HB2 -0.00 -0.03 0.12 -0.04 3.06 3.10 3k7dA1 TYR 861 HB3 -0.04 0.13 0.22 -0.04 2.98 3.25 3k7dA1 TYR 861 HD2 -0.05 -0.03 -0.05 -0.04 7.15 6.99 3k7dA1 TYR 861 HE2 0.10 0.01 -0.07 -0.04 6.85 6.85 3k7dA1 LEU 862 H -0.10 0.55 -0.15 -0.55 8.37 8.12 3k7dA1 LEU 862 HA -0.46 0.01 0.40 -0.75 4.35 3.55 3k7dA1 LEU 862 HB2 -0.22 0.08 0.09 -0.04 1.64 1.55 3k7dA1 LEU 862 HB3 -0.22 -0.05 -0.01 -0.04 1.64 1.32 3k7dA1 LEU 862 HG -0.28 0.09 0.05 -0.04 1.64 1.46 3k7dA1 LEU 862 HD13 -1.00 -0.03 -0.10 -0.04 0.93 -0.24 3k7dA1 LEU 862 HD23 -0.47 -0.01 -0.02 -0.04 0.89 0.35 3k7dA1 VAL 863 H -0.09 0.56 -0.12 -0.55 8.24 8.04 3k7dA1 VAL 863 HA -0.05 -0.01 0.45 -0.75 4.13 3.78 3k7dA1 VAL 863 HB -0.04 0.06 0.12 -0.04 2.12 2.22 3k7dA1 VAL 863 HG13 -0.04 -0.00 -0.17 -0.04 0.97 0.72 3k7dA1 VAL 863 HG23 -0.03 0.07 0.04 -0.04 0.95 0.98 3k7dA1 LEU 864 H -0.10 0.52 -0.12 -0.55 8.37 8.13 3k7dA1 LEU 864 HA -0.07 0.20 0.49 -0.75 4.35 4.22 3k7dA1 LEU 864 HB2 -0.05 0.07 0.08 -0.04 1.64 1.70 3k7dA1 LEU 864 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 3k7dA1 LEU 864 HG -0.02 0.20 0.03 -0.04 1.64 1.81 3k7dA1 LEU 864 HD13 0.06 -0.06 -0.15 -0.04 0.93 0.74 3k7dA1 LEU 864 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.71 3k7dA1 ARG 865 H -0.31 0.38 -0.23 -0.55 8.46 7.75 3k7dA1 ARG 865 HA -0.30 0.04 0.57 -0.75 4.34 3.90 3k7dA1 ARG 865 HB2 -0.71 0.03 0.06 -0.04 1.90 1.24 3k7dA1 ARG 865 HB3 -0.84 0.04 0.10 -0.04 1.80 1.05 3k7dA1 ARG 865 HG2 -1.52 -0.01 -0.12 -0.04 1.67 -0.03 3k7dA1 ARG 865 HG3 -0.47 -0.04 0.09 -0.04 1.67 1.21 3k7dA1 ARG 865 HD2 -0.22 0.02 0.00 -0.04 3.22 2.98 3k7dA1 ARG 865 HD3 -0.44 0.03 -0.02 -0.04 3.22 2.75 3k7dA1 TYR 866 H -0.13 0.38 -0.17 -0.55 8.29 7.81 3k7dA1 TYR 866 HA -0.04 0.13 0.73 -0.75 4.56 4.63 3k7dA1 TYR 866 HB2 -0.13 0.21 0.10 -0.04 3.06 3.20 3k7dA1 TYR 866 HB3 -0.07 -0.06 0.07 -0.04 2.98 2.88 3k7dA1 TYR 866 HD2 -0.13 0.02 0.04 -0.04 7.15 7.03 3k7dA1 TYR 866 HE2 -0.03 -0.03 -0.00 -0.04 6.85 6.75 3k7dA1 ALA 867 H -0.02 0.57 -0.05 -0.55 8.40 8.35 3k7dA1 ALA 867 HA 0.00 0.02 0.10 -0.75 4.34 3.70 3k7dA1 ALA 867 HB3 -0.03 0.08 -0.15 -0.04 1.41 1.27 3k7dA1 HIS 868 H 0.07 0.25 -0.41 -0.55 8.41 7.78 3k7dA1 HIS 868 HA -0.04 0.12 0.30 -0.75 4.63 4.25 3k7dA1 HIS 868 HB2 -0.05 0.19 -0.32 -0.04 3.26 3.04 3k7dA1 HIS 868 HB3 -0.04 -0.06 -0.02 -0.04 3.20 3.04 3k7dA1 HIS 868 HD2 -0.02 -0.05 -0.06 -0.04 6.97 6.80 3k7dA1 HIS 868 HE1 -0.03 -0.07 0.05 -0.04 7.75 7.65 3k7dA1 GLU 869 H 0.06 0.28 -0.38 -0.55 8.60 8.02 3k7dA1 GLU 869 HA -0.11 0.03 0.43 -0.75 4.29 3.89 3k7dA1 GLU 869 HB2 0.12 0.13 0.11 -0.04 2.09 2.41 3k7dA1 GLU 869 HB3 0.03 -0.06 0.03 -0.04 1.99 1.95 3k7dA1 GLU 869 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.30 3k7dA1 GLU 869 HG3 0.12 0.01 0.02 -0.04 2.34 2.44 3k7dA1 LYS 870 H 0.01 0.47 -0.12 -0.55 8.42 8.22 3k7dA1 LYS 870 HA -0.03 0.13 0.84 -0.75 4.32 4.50 3k7dA1 LYS 870 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 3k7dA1 LYS 870 HB3 -0.03 -0.12 0.10 -0.04 1.79 1.70 3k7dA1 LYS 870 HG2 -0.01 -0.07 -0.36 -0.04 1.46 0.98 3k7dA1 LYS 870 HG3 -0.05 0.06 -0.03 -0.04 1.46 1.40 3k7dA1 LYS 870 HD2 -0.03 -0.09 0.04 -0.04 1.69 1.57 3k7dA1 LYS 870 HD3 -0.03 0.12 0.04 -0.04 1.68 1.77 3k7dA1 LYS 870 HE2 -0.04 -0.05 -0.05 -0.04 2.99 2.81 3k7dA1 LYS 870 HE3 -0.05 0.25 0.00 -0.04 2.99 3.15 3k7dA1 PRO 871 HA -0.04 0.16 0.24 -0.51 4.44 4.29 3k7dA1 PRO 871 HB2 -0.06 -0.06 -0.09 -0.04 2.28 2.03 3k7dA1 PRO 871 HB3 -0.06 0.05 0.06 -0.04 2.02 2.03 3k7dA1 PRO 871 HG2 -0.06 -0.05 0.02 -0.04 2.03 1.90 3k7dA1 PRO 871 HG3 -0.08 0.19 0.02 -0.04 2.03 2.12 3k7dA1 PRO 871 HD2 -0.05 -0.01 0.08 -0.04 3.68 3.66 3k7dA1 PRO 871 HD3 -0.07 0.31 -0.27 -0.04 3.65 3.59 3k7dA1 LYS 872 H -0.04 0.14 -0.34 -0.55 8.42 7.63 3k7dA1 LYS 872 HA -0.06 0.06 0.53 -0.75 4.32 4.09 3k7dA1 LYS 872 HB2 -0.02 0.07 -0.03 -0.04 1.87 1.84 3k7dA1 LYS 872 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.76 3k7dA1 LYS 872 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.38 3k7dA1 LYS 872 HG3 -0.04 0.00 0.00 -0.04 1.46 1.38 3k7dA1 LYS 872 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.65 3k7dA1 LYS 872 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 3k7dA1 LYS 872 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 3k7dA1 LYS 872 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 3k7dA1 LEU 873 H -0.03 0.65 -0.22 -0.55 8.37 8.22 3k7dA1 LEU 873 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 3k7dA1 LEU 873 HB2 -0.02 0.11 0.01 -0.04 1.64 1.69 3k7dA1 LEU 873 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 3k7dA1 LEU 873 HG -0.02 0.14 0.03 -0.04 1.64 1.75 3k7dA1 LEU 873 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 3k7dA1 LEU 873 HD23 -0.03 -0.03 -0.21 -0.04 0.89 0.58 3k7dA1 THR 874 H -0.06 0.39 -0.59 -0.55 8.28 7.47 3k7dA1 THR 874 HA -0.04 0.13 0.38 -0.75 4.39 4.11 3k7dA1 THR 874 HB -0.08 -0.04 0.05 -0.04 4.32 4.21 3k7dA1 THR 874 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 3k7dA1 ARG 875 H -0.10 0.39 -0.34 -0.55 8.46 7.86 3k7dA1 ARG 875 HA -0.31 0.03 0.16 -0.75 4.34 3.46 3k7dA1 ARG 875 HB2 -0.27 0.05 0.07 -0.04 1.90 1.71 3k7dA1 ARG 875 HB3 -0.66 -0.10 0.07 -0.04 1.80 1.07 3k7dA1 ARG 875 HG2 -0.19 -0.02 -0.01 -0.04 1.67 1.42 3k7dA1 ARG 875 HG3 -0.12 0.23 0.21 -0.04 1.67 1.94 3k7dA1 ARG 875 HD2 -0.11 -0.02 0.04 -0.04 3.22 3.08 3k7dA1 ARG 875 HD3 -0.23 -0.04 0.02 -0.04 3.22 2.92 3k7dA1 TRP 876 H 0.06 0.28 -0.26 -0.55 7.97 7.51 3k7dA1 TRP 876 HA 0.01 0.16 0.84 -0.75 4.62 4.88 3k7dA1 TRP 876 HB2 -0.03 0.01 -0.18 -0.04 3.23 2.99 3k7dA1 TRP 876 HB3 -0.03 -0.19 0.03 -0.04 3.23 3.00 3k7dA1 TRP 876 HD1 -0.03 0.04 -0.14 -0.04 7.22 7.04 3k7dA1 TRP 876 HE1 -0.03 -0.02 -0.06 -0.04 10.20 10.04 3k7dA1 TRP 876 HE3 -0.01 -0.04 0.11 -0.04 7.59 7.61 3k7dA1 TRP 876 HZ2 -0.03 -0.03 -0.02 -0.04 7.44 7.32 3k7dA1 TRP 876 HZ3 -0.01 -0.01 0.03 -0.04 7.13 7.10 3k7dA1 TRP 876 HH2 -0.02 -0.04 0.00 -0.04 7.19 7.10 3k7dA1 SER 877 H 0.36 0.02 0.13 -0.55 8.46 8.42 3k7dA1 SER 877 HA 0.10 0.38 0.82 -0.75 4.49 5.04 3k7dA1 SER 877 HB2 0.07 -0.02 0.01 -0.04 3.95 3.98 3k7dA1 SER 877 HB3 0.10 0.08 -0.17 -0.04 3.93 3.90 3k7dA1 ASP 878 H 0.18 -0.07 -0.01 -0.55 8.40 7.95 3k7dA1 ASP 878 HA 0.10 0.28 0.78 -0.75 4.63 5.03 3k7dA1 ASP 878 HB2 0.11 0.02 0.04 -0.04 2.71 2.84 3k7dA1 ASP 878 HB3 0.30 0.12 -0.17 -0.04 2.70 2.91 3k7dA1 ASN 879 H -0.10 0.26 0.13 -0.55 8.53 8.28 3k7dA1 ASN 879 HA -0.13 0.14 0.17 -0.75 4.76 4.18 3k7dA1 ASN 879 HB2 -1.12 -0.01 0.09 -0.04 2.88 1.79 3k7dA1 ASN 879 HB3 -0.52 0.01 -0.03 -0.04 2.79 2.21 3k7dA1 ASN 879 HD21 -0.09 0.01 -0.01 -0.04 7.03 6.89 3k7dA1 ASN 879 HD22 -1.15 -0.02 -0.02 -0.04 7.74 6.51 3k7dA1 VAL 880 H -0.08 0.14 -0.10 -0.55 8.24 7.65 3k7dA1 VAL 880 HA -0.04 0.07 0.30 -0.75 4.13 3.71 3k7dA1 VAL 880 HB -0.03 0.00 0.11 -0.04 2.12 2.15 3k7dA1 VAL 880 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.78 3k7dA1 VAL 880 HG23 0.17 0.01 0.05 -0.04 0.95 1.14 3k7dA1 ARG 881 H -0.12 0.08 -0.25 -0.55 8.46 7.62 3k7dA1 ARG 881 HA -0.14 0.07 0.38 -0.75 4.34 3.89 3k7dA1 ARG 881 HB2 -0.26 -0.02 0.04 -0.04 1.90 1.62 3k7dA1 ARG 881 HB3 -0.43 0.07 -0.00 -0.04 1.80 1.39 3k7dA1 ARG 881 HG2 -0.45 0.02 -0.03 -0.04 1.67 1.16 3k7dA1 ARG 881 HG3 -0.41 -0.07 -0.04 -0.04 1.67 1.11 3k7dA1 ARG 881 HD2 -2.13 0.05 -0.02 -0.04 3.22 1.08 3k7dA1 ARG 881 HD3 -0.93 0.01 -0.02 -0.04 3.22 2.24 3k7dA1 ILE 882 H -0.01 0.56 -0.21 -0.55 8.25 8.04 3k7dA1 ILE 882 HA 0.06 0.10 0.46 -0.75 4.18 4.05 3k7dA1 ILE 882 HB -0.02 -0.02 -0.00 -0.04 1.89 1.80 3k7dA1 ILE 882 HG12 0.05 0.16 -0.04 -0.04 1.49 1.62 3k7dA1 ILE 882 HG13 0.09 -0.12 -0.29 -0.04 1.21 0.84 3k7dA1 ILE 882 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.67 3k7dA1 ILE 882 HD13 0.02 0.00 -0.33 -0.04 0.88 0.54 3k7dA1 LEU 883 H -0.05 0.64 -0.11 -0.55 8.37 8.30 3k7dA1 LEU 883 HA -0.04 0.01 0.37 -0.75 4.35 3.93 3k7dA1 LEU 883 HB2 -0.04 0.23 0.18 -0.04 1.64 1.96 3k7dA1 LEU 883 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.50 3k7dA1 LEU 883 HG 0.00 0.07 0.08 -0.04 1.64 1.74 3k7dA1 LEU 883 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.78 3k7dA1 LEU 883 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.66 3k7dA1 GLU 884 H -0.03 0.47 -0.11 -0.55 8.60 8.38 3k7dA1 GLU 884 HA -0.01 -0.02 0.51 -0.75 4.29 4.02 3k7dA1 GLU 884 HB2 -0.04 0.13 0.16 -0.04 2.09 2.30 3k7dA1 GLU 884 HB3 -0.00 0.17 0.08 -0.04 1.99 2.19 3k7dA1 GLU 884 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.23 3k7dA1 GLU 884 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 3k7dA1 LEU 885 H 0.03 0.63 -0.13 -0.55 8.37 8.35 3k7dA1 LEU 885 HA 0.04 -0.04 0.36 -0.75 4.35 3.96 3k7dA1 LEU 885 HB2 0.05 0.18 0.20 -0.04 1.64 2.03 3k7dA1 LEU 885 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.58 3k7dA1 LEU 885 HG 0.21 0.10 0.06 -0.04 1.64 1.97 3k7dA1 LEU 885 HD13 0.23 0.00 -0.08 -0.04 0.93 1.04 3k7dA1 LEU 885 HD23 0.14 -0.00 -0.03 -0.04 0.89 0.96 3k7dA1 LEU 886 H -0.02 0.47 -0.29 -0.55 8.37 7.98 3k7dA1 LEU 886 HA -0.06 0.07 0.28 -0.75 4.35 3.87 3k7dA1 LEU 886 HB2 -0.06 0.11 0.15 -0.04 1.64 1.80 3k7dA1 LEU 886 HB3 -0.10 -0.11 -0.12 -0.04 1.64 1.27 3k7dA1 LEU 886 HG -0.22 -0.06 -0.07 -0.04 1.64 1.25 3k7dA1 LEU 886 HD13 -0.09 0.01 -0.11 -0.04 0.93 0.69 3k7dA1 LEU 886 HD23 -0.11 0.02 -0.16 -0.04 0.89 0.59 3k7dA1 ALA 887 H -0.02 0.41 -0.34 -0.55 8.40 7.91 3k7dA1 ALA 887 HA -0.01 0.26 0.72 -0.75 4.34 4.56 3k7dA1 ALA 887 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 3k7dA1 GLN 888 H -0.00 0.64 0.06 -0.55 8.47 8.62 3k7dA1 GLN 888 HA 0.00 -0.02 0.37 -0.75 4.36 3.96 3k7dA1 GLN 888 HB2 0.01 0.09 0.10 -0.04 2.15 2.31 3k7dA1 GLN 888 HB3 0.01 -0.03 0.03 -0.04 2.02 1.98 3k7dA1 GLN 888 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 3k7dA1 GLN 888 HG3 0.01 0.03 0.05 -0.04 2.39 2.44 3k7dA1 GLN 888 HE21 0.04 -0.02 -0.06 -0.04 6.97 6.89 3k7dA1 GLN 888 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 3k7dA1 ASN 889 H -0.02 0.31 -0.58 -0.55 8.53 7.69 3k7dA1 ASN 889 HA -0.02 0.14 0.64 -0.75 4.76 4.77 3k7dA1 ASN 889 HB2 -0.04 0.10 0.03 -0.04 2.88 2.94 3k7dA1 ASN 889 HB3 -0.04 -0.01 0.12 -0.04 2.79 2.82 3k7dA1 ASN 889 HD21 0.00 -0.09 -0.12 -0.04 7.03 6.78 3k7dA1 ASN 889 HD22 -0.01 0.56 0.04 -0.04 7.74 8.30 3k7dA1 ASP 890 H -0.03 0.45 -0.43 -0.55 8.40 7.84 3k7dA1 ASP 890 HA -0.02 0.03 0.24 -0.75 4.63 4.13 3k7dA1 ASP 890 HB2 -0.04 0.14 -0.17 -0.04 2.71 2.60 3k7dA1 ASP 890 HB3 -0.02 -0.08 0.11 -0.04 2.70 2.67 3k7dA1 ILE 891 H -0.09 0.37 -0.20 -0.55 8.25 7.79 3k7dA1 ILE 891 HA -0.22 0.13 0.84 -0.75 4.18 4.18 3k7dA1 ILE 891 HB -0.19 -0.00 0.13 -0.04 1.89 1.79 3k7dA1 ILE 891 HG12 -0.15 0.04 -0.10 -0.04 1.49 1.25 3k7dA1 ILE 891 HG13 -0.18 -0.03 -0.03 -0.04 1.21 0.93 3k7dA1 ILE 891 HG23 -0.48 -0.03 -0.06 -0.04 0.93 0.32 3k7dA1 ILE 891 HD13 -0.51 0.02 -0.08 -0.04 0.88 0.26 3k7dA1 MET 892 H -0.04 0.49 0.09 -0.55 8.47 8.46 3k7dA1 MET 892 HA 0.25 0.12 0.73 -0.75 4.52 4.87 3k7dA1 MET 892 HB2 -0.11 0.02 -0.18 -0.04 2.15 1.84 3k7dA1 MET 892 HB3 0.00 -0.01 -0.19 -0.04 2.03 1.79 3k7dA1 MET 892 HG2 0.16 -0.06 -0.04 -0.04 2.63 2.65 3k7dA1 MET 892 HG3 0.30 0.05 -0.03 -0.04 2.56 2.83 3k7dA1 MET 892 HE3 -0.27 0.02 -0.11 -0.04 2.10 1.70 3k7dA1 GLU 893 H 0.15 0.12 0.12 -0.55 8.60 8.44 3k7dA1 GLU 893 HA 0.04 0.18 0.63 -0.75 4.29 4.39 3k7dA1 GLU 893 HB2 0.08 -0.03 0.15 -0.04 2.09 2.25 3k7dA1 GLU 893 HB3 0.05 -0.12 0.09 -0.04 1.99 1.97 3k7dA1 GLU 893 HG2 0.03 0.06 0.06 -0.04 2.34 2.45 3k7dA1 GLU 893 HG3 0.06 0.09 0.03 -0.04 2.34 2.48 3k7dA1 GLU 894 H 0.03 0.21 0.17 -0.55 8.60 8.47 3k7dA1 GLU 894 HA 0.03 0.13 0.43 -0.75 4.29 4.12 3k7dA1 GLU 894 HB2 0.02 0.01 0.17 -0.04 2.09 2.25 3k7dA1 GLU 894 HB3 0.02 0.02 -0.06 -0.04 1.99 1.93 3k7dA1 GLU 894 HG2 0.01 0.00 0.01 -0.04 2.34 2.33 3k7dA1 GLU 894 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 3k7dA1 GLN 895 H 0.04 0.12 -0.10 -0.55 8.47 7.98 3k7dA1 GLN 895 HA 0.03 0.10 0.43 -0.75 4.36 4.17 3k7dA1 GLN 895 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 3k7dA1 GLN 895 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 3k7dA1 GLN 895 HG2 0.03 0.04 -0.03 -0.04 2.40 2.40 3k7dA1 GLN 895 HG3 0.04 0.01 -0.25 -0.04 2.39 2.16 3k7dA1 GLN 895 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 3k7dA1 GLN 895 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 3k7dA1 GLU 896 H 0.07 0.11 -0.29 -0.55 8.60 7.95 3k7dA1 GLU 896 HA 0.09 0.05 0.35 -0.75 4.29 4.03 3k7dA1 GLU 896 HB2 0.12 -0.01 0.07 -0.04 2.09 2.24 3k7dA1 GLU 896 HB3 0.16 0.09 0.09 -0.04 1.99 2.28 3k7dA1 GLU 896 HG2 0.19 -0.00 -0.20 -0.04 2.34 2.28 3k7dA1 GLU 896 HG3 0.17 -0.02 0.04 -0.04 2.34 2.49 3k7dA1 ALA 897 H 0.06 0.49 -0.15 -0.55 8.40 8.26 3k7dA1 ALA 897 HA 0.04 0.02 0.26 -0.75 4.34 3.90 3k7dA1 ALA 897 HB3 0.02 0.04 -0.02 -0.04 1.41 1.40 3k7dA1 MET 898 H 0.04 0.51 -0.28 -0.55 8.47 8.19 3k7dA1 MET 898 HA 0.03 0.03 0.55 -0.75 4.52 4.38 3k7dA1 MET 898 HB2 0.02 0.04 0.07 -0.04 2.15 2.25 3k7dA1 MET 898 HB3 0.03 0.11 0.07 -0.04 2.03 2.21 3k7dA1 MET 898 HG2 0.02 -0.00 -0.03 -0.04 2.63 2.58 3k7dA1 MET 898 HG3 0.03 -0.02 -0.15 -0.04 2.56 2.38 3k7dA1 MET 898 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 3k7dA1 ALA 899 H 0.06 0.52 -0.11 -0.55 8.40 8.32 3k7dA1 ALA 899 HA 0.05 0.02 0.64 -0.75 4.34 4.30 3k7dA1 ALA 899 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 3k7dA1 LEU 900 H 0.08 0.71 -0.03 -0.55 8.37 8.58 3k7dA1 LEU 900 HA 0.10 -0.00 0.35 -0.75 4.35 4.04 3k7dA1 LEU 900 HB2 0.06 0.11 0.10 -0.04 1.64 1.87 3k7dA1 LEU 900 HB3 0.08 -0.05 0.02 -0.04 1.64 1.66 3k7dA1 LEU 900 HG 0.12 0.06 0.04 -0.04 1.64 1.82 3k7dA1 LEU 900 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.94 3k7dA1 LEU 900 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 3k7dA1 THR 901 H 0.06 0.47 -0.26 -0.55 8.28 8.00 3k7dA1 THR 901 HA 0.10 -0.02 0.33 -0.75 4.39 4.05 3k7dA1 THR 901 HB 0.05 0.09 0.19 -0.04 4.32 4.60 3k7dA1 THR 901 HG23 0.06 -0.04 -0.07 -0.04 1.22 1.13 3k7dA1 ARG 902 H 0.06 0.56 -0.14 -0.55 8.46 8.39 3k7dA1 ARG 902 HA 0.05 -0.01 0.42 -0.75 4.34 4.05 3k7dA1 ARG 902 HB2 0.05 0.11 0.12 -0.04 1.90 2.14 3k7dA1 ARG 902 HB3 0.04 -0.07 -0.01 -0.04 1.80 1.72 3k7dA1 ARG 902 HG2 0.04 -0.07 0.05 -0.04 1.67 1.65 3k7dA1 ARG 902 HG3 0.04 0.26 0.14 -0.04 1.67 2.07 3k7dA1 ARG 902 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.19 3k7dA1 ARG 902 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 3k7dA1 ALA 903 H 0.07 0.64 -0.08 -0.55 8.40 8.48 3k7dA1 ALA 903 HA 0.03 -0.04 0.57 -0.75 4.34 4.15 3k7dA1 ALA 903 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 3k7dA1 TYR 904 H 0.18 0.76 -0.11 -0.55 8.29 8.57 3k7dA1 TYR 904 HA 0.00 -0.03 0.38 -0.75 4.56 4.16 3k7dA1 TYR 904 HB2 0.04 -0.01 0.09 -0.04 3.06 3.13 3k7dA1 TYR 904 HB3 0.02 0.18 0.21 -0.04 2.98 3.35 3k7dA1 TYR 904 HD2 0.02 0.03 0.00 -0.04 7.15 7.16 3k7dA1 TYR 904 HE2 0.03 -0.00 0.00 -0.04 6.85 6.84 3k7dA1 THR 905 H 0.08 0.72 0.07 -0.55 8.28 8.61 3k7dA1 THR 905 HA -0.30 0.01 0.41 -0.75 4.39 3.76 3k7dA1 THR 905 HB -0.01 -0.06 0.07 -0.04 4.32 4.28 3k7dA1 THR 905 HG23 0.10 0.04 0.07 -0.04 1.22 1.38 3k7dA1 THR 906 H -0.04 0.65 -0.15 -0.55 8.28 8.19 3k7dA1 THR 906 HA -0.04 -0.01 0.53 -0.75 4.39 4.12 3k7dA1 THR 906 HB -0.07 0.15 0.21 -0.04 4.32 4.57 3k7dA1 THR 906 HG23 -0.04 -0.04 -0.08 -0.04 1.22 1.03 3k7dA1 LEU 907 H -0.18 0.65 -0.05 -0.55 8.37 8.25 3k7dA1 LEU 907 HA -0.43 0.03 0.62 -0.75 4.35 3.82 3k7dA1 LEU 907 HB2 -0.13 0.11 0.16 -0.04 1.64 1.73 3k7dA1 LEU 907 HB3 -0.15 -0.08 0.03 -0.04 1.64 1.40 3k7dA1 LEU 907 HG -0.18 0.15 0.09 -0.04 1.64 1.67 3k7dA1 LEU 907 HD13 0.06 0.01 -0.05 -0.04 0.93 0.91 3k7dA1 LEU 907 HD23 -0.51 -0.03 0.00 -0.04 0.89 0.32 3k7dA1 ARG 908 H -0.32 0.66 -0.03 -0.55 8.46 8.21 3k7dA1 ARG 908 HA -0.26 -0.01 0.38 -0.75 4.34 3.68 3k7dA1 ARG 908 HB2 -0.63 -0.01 0.12 -0.04 1.90 1.34 3k7dA1 ARG 908 HB3 -0.48 0.09 0.21 -0.04 1.80 1.58 3k7dA1 ARG 908 HG2 -0.34 -0.04 -0.23 -0.04 1.67 1.03 3k7dA1 ARG 908 HG3 -0.23 -0.00 0.03 -0.04 1.67 1.42 3k7dA1 ARG 908 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 3k7dA1 ARG 908 HD3 -0.31 -0.01 0.01 -0.04 3.22 2.87 3k7dA1 ASP 909 H -0.15 0.57 -0.16 -0.55 8.40 8.12 3k7dA1 ASP 909 HA 0.02 0.01 0.44 -0.75 4.63 4.33 3k7dA1 ASP 909 HB2 0.00 0.10 0.17 -0.04 2.71 2.94 3k7dA1 ASP 909 HB3 0.09 -0.08 0.05 -0.04 2.70 2.72 3k7dA1 GLU 910 H -0.06 0.49 -0.22 -0.55 8.60 8.26 3k7dA1 GLU 910 HA 0.13 0.02 0.53 -0.75 4.29 4.21 3k7dA1 GLU 910 HB2 0.04 0.13 0.21 -0.04 2.09 2.43 3k7dA1 GLU 910 HB3 -0.05 0.14 0.16 -0.04 1.99 2.19 3k7dA1 GLU 910 HG2 0.51 -0.04 0.01 -0.04 2.34 2.78 3k7dA1 GLU 910 HG3 0.21 -0.03 -0.11 -0.04 2.34 2.37 3k7dA1 LEU 911 H -0.10 0.45 -0.26 -0.55 8.37 7.91 3k7dA1 LEU 911 HA 0.00 0.01 0.41 -0.75 4.35 4.01 3k7dA1 LEU 911 HB2 -0.21 0.30 0.22 -0.04 1.64 1.91 3k7dA1 LEU 911 HB3 -0.08 -0.08 0.07 -0.04 1.64 1.51 3k7dA1 LEU 911 HG -0.11 0.18 0.08 -0.04 1.64 1.75 3k7dA1 LEU 911 HD13 -0.09 -0.03 0.03 -0.04 0.93 0.80 3k7dA1 LEU 911 HD23 -0.05 -0.03 0.07 -0.04 0.89 0.83 3k7dA1 HIS 912 H -0.15 0.35 -0.14 -0.55 8.41 7.92 3k7dA1 HIS 912 HA 0.19 -0.06 0.50 -0.75 4.63 4.51 3k7dA1 HIS 912 HB2 0.11 0.22 0.21 -0.04 3.26 3.76 3k7dA1 HIS 912 HB3 0.22 -0.02 0.07 -0.04 3.20 3.43 3k7dA1 HIS 912 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 3k7dA1 HIS 912 HE1 -0.08 0.19 0.08 -0.04 7.75 7.90 3k7dA1 HIS 913 H 0.25 0.42 -0.14 -0.55 8.41 8.40 3k7dA1 HIS 913 HA 0.09 0.05 0.49 -0.75 4.63 4.51 3k7dA1 HIS 913 HB2 0.08 -0.03 0.13 -0.04 3.26 3.41 3k7dA1 HIS 913 HB3 0.08 0.10 0.25 -0.04 3.20 3.60 3k7dA1 HIS 913 HD2 0.06 -0.00 -0.09 -0.04 6.97 6.89 3k7dA1 HIS 913 HE1 0.02 0.03 0.02 -0.04 7.75 7.78 3k7dA1 LEU 914 H 0.11 0.50 -0.13 -0.55 8.37 8.31 3k7dA1 LEU 914 HA -0.15 0.02 0.38 -0.75 4.35 3.85 3k7dA1 LEU 914 HB2 0.03 0.03 0.16 -0.04 1.64 1.81 3k7dA1 LEU 914 HB3 -0.01 0.12 -0.11 -0.04 1.64 1.60 3k7dA1 LEU 914 HG 0.20 0.12 0.01 -0.04 1.64 1.92 3k7dA1 LEU 914 HD13 0.05 0.02 -0.12 -0.04 0.93 0.83 3k7dA1 LEU 914 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 3k7dA1 ALA 915 H 0.05 0.64 0.03 -0.55 8.40 8.58 3k7dA1 ALA 915 HA 0.01 0.03 0.54 -0.75 4.34 4.16 3k7dA1 ALA 915 HB3 0.16 0.02 0.14 -0.04 1.41 1.69 3k7dA1 LEU 916 H -0.04 0.48 -0.23 -0.55 8.37 8.03 3k7dA1 LEU 916 HA -0.18 -0.06 0.46 -0.75 4.35 3.82 3k7dA1 LEU 916 HB2 -0.10 0.20 0.24 -0.04 1.64 1.94 3k7dA1 LEU 916 HB3 -0.09 -0.00 0.15 -0.04 1.64 1.65 3k7dA1 LEU 916 HG -0.04 0.15 0.15 -0.04 1.64 1.86 3k7dA1 LEU 916 HD13 0.07 -0.02 0.03 -0.04 0.93 0.96 3k7dA1 LEU 916 HD23 -0.28 -0.02 0.08 -0.04 0.89 0.62 3k7dA1 GLN 917 H -0.16 0.31 -0.49 -0.55 8.47 7.58 3k7dA1 GLN 917 HA -0.10 0.12 0.84 -0.75 4.36 4.46 3k7dA1 GLN 917 HB2 -0.20 0.00 0.16 -0.04 2.15 2.07 3k7dA1 GLN 917 HB3 -0.10 -0.06 0.18 -0.04 2.02 2.00 3k7dA1 GLN 917 HG2 -0.46 0.18 0.04 -0.04 2.40 2.12 3k7dA1 GLN 917 HG3 -0.29 -0.10 0.04 -0.04 2.39 2.01 3k7dA1 GLN 917 HE21 -0.03 0.59 0.24 -0.04 6.97 7.72 3k7dA1 GLN 917 HE22 -0.10 -0.10 -0.00 -0.04 7.69 7.44 3k7dA1 GLU 918 H -0.07 0.44 -0.23 -0.55 8.60 8.19 3k7dA1 GLU 918 HA -0.04 -0.01 0.36 -0.75 4.29 3.85 3k7dA1 GLU 918 HB2 -0.04 0.10 -0.19 -0.04 2.09 1.92 3k7dA1 GLU 918 HB3 -0.03 -0.06 0.23 -0.04 1.99 2.09 3k7dA1 GLU 918 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.28 3k7dA1 GLU 918 HG3 -0.05 -0.02 -0.16 -0.04 2.34 2.07 3k7dA1 LEU 919 H -0.07 0.52 -0.14 -0.55 8.37 8.14 3k7dA1 LEU 919 HA -0.05 0.15 0.81 -0.75 4.35 4.51 3k7dA1 LEU 919 HB2 -0.06 -0.06 0.08 -0.04 1.64 1.56 3k7dA1 LEU 919 HB3 -0.07 0.02 0.08 -0.04 1.64 1.63 3k7dA1 LEU 919 HG -0.06 0.10 -0.09 -0.04 1.64 1.55 3k7dA1 LEU 919 HD13 -0.02 -0.03 0.03 -0.04 0.93 0.88 3k7dA1 LEU 919 HD23 -0.03 0.01 0.04 -0.04 0.89 0.87 3k7dA1 PRO 920 HA -0.05 0.12 0.47 -0.51 4.44 4.46 3k7dA1 PRO 920 HB2 -0.29 -0.12 0.04 -0.04 2.28 1.87 3k7dA1 PRO 920 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 3k7dA1 PRO 920 HG2 -0.52 0.06 0.10 -0.04 2.03 1.63 3k7dA1 PRO 920 HG3 -0.08 0.05 0.08 -0.04 2.03 2.03 3k7dA1 PRO 920 HD2 -0.12 0.11 0.24 -0.04 3.68 3.87 3k7dA1 PRO 920 HD3 -0.06 0.21 0.16 -0.04 3.65 3.92 3k7dA1 GLY 921 H -0.02 0.12 0.13 -0.55 8.43 8.11 3k7dA1 GLY 921 HA2 -0.04 0.17 0.33 -0.51 4.01 3.95 3k7dA1 GLY 921 HA3 -0.03 -0.05 0.40 -0.51 4.01 3.82 3k7dA1 HIS 922 H -0.34 0.26 -0.69 -0.55 8.41 7.09 3k7dA1 HIS 922 HA -0.10 0.21 1.11 -0.75 4.63 5.09 3k7dA1 HIS 922 HB2 -0.01 0.03 -0.26 -0.04 3.26 2.99 3k7dA1 HIS 922 HB3 -0.05 -0.14 -0.11 -0.04 3.20 2.86 3k7dA1 HIS 922 HD2 0.00 -0.08 -0.06 -0.04 6.97 6.79 3k7dA1 HIS 922 HE1 0.02 0.03 -0.07 -0.04 7.75 7.69 3k7dA1 VAL 923 H 0.12 0.61 0.28 -0.55 8.24 8.70 3k7dA1 VAL 923 HA 0.07 0.21 0.88 -0.75 4.13 4.53 3k7dA1 VAL 923 HB 0.09 -0.07 0.16 -0.04 2.12 2.26 3k7dA1 VAL 923 HG13 0.12 0.01 -0.16 -0.04 0.97 0.90 3k7dA1 VAL 923 HG23 0.33 0.06 -0.04 -0.04 0.95 1.26 3k7dA1 SER 924 H 0.07 0.13 0.17 -0.55 8.46 8.29 3k7dA1 SER 924 HA 0.09 0.17 0.57 -0.75 4.49 4.57 3k7dA1 SER 924 HB2 0.04 0.09 0.17 -0.04 3.95 4.21 3k7dA1 SER 924 HB3 0.02 0.00 0.17 -0.04 3.93 4.08 3k7dA1 GLU 925 H 0.07 0.43 0.24 -0.55 8.60 8.79 3k7dA1 GLU 925 HA 0.11 0.13 0.35 -0.75 4.29 4.12 3k7dA1 GLU 925 HB2 0.04 0.05 0.00 -0.04 2.09 2.13 3k7dA1 GLU 925 HB3 0.06 0.13 -0.14 -0.04 1.99 1.99 3k7dA1 GLU 925 HG2 0.02 -0.14 -0.09 -0.04 2.34 2.10 3k7dA1 GLU 925 HG3 0.01 -0.00 -0.24 -0.04 2.34 2.07 3k7dA1 ASP 926 H 0.02 -0.00 -0.30 -0.55 8.40 7.56 3k7dA1 ASP 926 HA -0.02 0.11 0.59 -0.75 4.63 4.55 3k7dA1 ASP 926 HB2 -0.03 -0.02 -0.05 -0.04 2.71 2.58 3k7dA1 ASP 926 HB3 -0.03 0.00 0.05 -0.04 2.70 2.69 3k7dA1 CYS 927 H 0.00 0.52 -0.36 -0.55 8.50 8.12 3k7dA1 CYS 927 HA -0.21 0.02 0.42 -0.75 4.58 4.06 3k7dA1 CYS 927 HB2 0.03 0.17 0.03 -0.04 2.97 3.16 3k7dA1 CYS 927 HB3 -0.66 -0.04 0.02 -0.04 2.97 2.25 3k7dA1 PHE 928 H -0.36 0.13 0.17 -0.55 8.34 7.74 3k7dA1 PHE 928 HA -0.00 -0.04 0.37 -0.75 4.62 4.19 3k7dA1 PHE 928 HB2 -0.03 0.22 -0.23 -0.04 3.15 3.08 3k7dA1 PHE 928 HB3 0.01 -0.08 0.17 -0.04 3.06 3.13 3k7dA1 PHE 928 HD2 0.19 0.00 -0.05 -0.04 7.28 7.39 3k7dA1 PHE 928 HE2 0.06 0.02 -0.01 -0.04 7.38 7.42 3k7dA1 PHE 928 HZ 0.03 0.04 0.03 -0.04 7.32 7.37 3k7dA1 THR 929 H -0.02 0.17 -0.21 -0.55 8.28 7.68 3k7dA1 THR 929 HA -0.07 0.18 0.29 -0.75 4.39 4.03 3k7dA1 THR 929 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 3k7dA1 THR 929 HG23 -0.05 0.05 -0.09 -0.04 1.22 1.09 3k7dA1 ALA 930 H 0.04 0.04 -0.19 -0.55 8.40 7.75 3k7dA1 ALA 930 HA 0.02 0.14 0.51 -0.75 4.34 4.25 3k7dA1 ALA 930 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 3k7dA1 GLU 931 H 0.09 0.05 -0.15 -0.55 8.60 8.04 3k7dA1 GLU 931 HA 0.05 0.04 0.46 -0.75 4.29 4.10 3k7dA1 GLU 931 HB2 0.09 0.09 0.17 -0.04 2.09 2.40 3k7dA1 GLU 931 HB3 0.02 0.08 0.04 -0.04 1.99 2.09 3k7dA1 GLU 931 HG2 -0.02 0.07 0.08 -0.04 2.34 2.43 3k7dA1 GLU 931 HG3 0.05 -0.01 0.07 -0.04 2.34 2.41 3k7dA1 ARG 932 H -0.03 0.53 -0.12 -0.55 8.46 8.29 3k7dA1 ARG 932 HA -0.03 0.19 0.47 -0.75 4.34 4.21 3k7dA1 ARG 932 HB2 -0.16 0.04 0.10 -0.04 1.90 1.83 3k7dA1 ARG 932 HB3 -0.18 0.02 0.05 -0.04 1.80 1.65 3k7dA1 ARG 932 HG2 -0.55 0.05 -0.07 -0.04 1.67 1.05 3k7dA1 ARG 932 HG3 -0.37 0.13 0.06 -0.04 1.67 1.44 3k7dA1 ARG 932 HD2 -1.78 -0.02 -0.10 -0.04 3.22 1.27 3k7dA1 ARG 932 HD3 -0.48 0.00 -0.07 -0.04 3.22 2.63 3k7dA1 GLU 933 H -0.01 0.44 -0.20 -0.55 8.60 8.28 3k7dA1 GLU 933 HA 0.01 0.03 0.38 -0.75 4.29 3.95 3k7dA1 GLU 933 HB2 -0.00 0.15 0.18 -0.04 2.09 2.38 3k7dA1 GLU 933 HB3 0.02 0.03 0.15 -0.04 1.99 2.15 3k7dA1 GLU 933 HG2 0.02 -0.04 -0.10 -0.04 2.34 2.18 3k7dA1 GLU 933 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 3k7dA1 LEU 934 H 0.04 0.45 -0.27 -0.55 8.37 8.04 3k7dA1 LEU 934 HA 0.06 0.03 0.44 -0.75 4.35 4.12 3k7dA1 LEU 934 HB2 0.05 -0.03 0.08 -0.04 1.64 1.70 3k7dA1 LEU 934 HB3 0.06 0.21 0.18 -0.04 1.64 2.05 3k7dA1 LEU 934 HG 0.08 -0.07 -0.06 -0.04 1.64 1.56 3k7dA1 LEU 934 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.88 3k7dA1 LEU 934 HD23 0.09 0.00 -0.37 -0.04 0.89 0.57 3k7dA1 VAL 935 H 0.07 0.49 -0.13 -0.55 8.24 8.12 3k7dA1 VAL 935 HA 0.16 0.03 0.62 -0.75 4.13 4.18 3k7dA1 VAL 935 HB 0.08 0.13 0.20 -0.04 2.12 2.49 3k7dA1 VAL 935 HG13 0.14 -0.00 -0.19 -0.04 0.97 0.88 3k7dA1 VAL 935 HG23 0.11 0.04 -0.02 -0.04 0.95 1.04 3k7dA1 ARG 936 H 0.07 0.93 0.09 -0.55 8.46 8.99 3k7dA1 ARG 936 HA 0.15 -0.05 0.48 -0.75 4.34 4.17 3k7dA1 ARG 936 HB2 0.05 0.14 0.11 -0.04 1.90 2.16 3k7dA1 ARG 936 HB3 0.07 -0.04 -0.09 -0.04 1.80 1.71 3k7dA1 ARG 936 HG2 -0.00 -0.11 -0.04 -0.04 1.67 1.48 3k7dA1 ARG 936 HG3 -0.01 0.11 -0.11 -0.04 1.67 1.63 3k7dA1 ARG 936 HD2 0.01 0.00 -0.06 -0.04 3.22 3.13 3k7dA1 ARG 936 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.09 3k7dA1 ALA 937 H 0.10 0.38 -0.47 -0.55 8.40 7.87 3k7dA1 ALA 937 HA 0.08 0.05 0.48 -0.75 4.34 4.20 3k7dA1 ALA 937 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 3k7dA1 SER 938 H 0.17 0.44 -0.10 -0.55 8.46 8.42 3k7dA1 SER 938 HA 0.20 0.02 0.54 -0.75 4.49 4.51 3k7dA1 SER 938 HB2 0.29 0.08 0.13 -0.04 3.95 4.41 3k7dA1 SER 938 HB3 0.42 -0.04 0.03 -0.04 3.93 4.29 3k7dA1 TRP 939 H 0.39 0.71 -0.09 -0.55 7.97 8.43 3k7dA1 TRP 939 HA 0.17 0.02 0.40 -0.75 4.62 4.46 3k7dA1 TRP 939 HB2 0.08 0.00 0.07 -0.04 3.23 3.34 3k7dA1 TRP 939 HB3 0.06 0.09 0.15 -0.04 3.23 3.49 3k7dA1 TRP 939 HD1 0.03 0.03 -0.21 -0.04 7.22 7.02 3k7dA1 TRP 939 HE1 0.01 0.03 -0.11 -0.04 10.20 10.09 3k7dA1 TRP 939 HE3 0.11 0.03 -0.01 -0.04 7.59 7.67 3k7dA1 TRP 939 HZ2 0.00 0.04 -0.02 -0.04 7.44 7.42 3k7dA1 TRP 939 HZ3 0.18 0.00 -0.05 -0.04 7.13 7.23 3k7dA1 TRP 939 HH2 0.10 0.02 -0.09 -0.04 7.19 7.18 3k7dA1 GLN 940 H 0.27 0.67 -0.13 -0.55 8.47 8.73 3k7dA1 GLN 940 HA 0.06 -0.04 0.35 -0.75 4.36 3.98 3k7dA1 GLN 940 HB2 0.14 0.03 0.14 -0.04 2.15 2.42 3k7dA1 GLN 940 HB3 0.07 0.12 0.17 -0.04 2.02 2.35 3k7dA1 GLN 940 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.34 3k7dA1 GLN 940 HG3 -0.00 0.01 -0.15 -0.04 2.39 2.20 3k7dA1 GLN 940 HE21 0.03 0.00 -0.04 -0.04 6.97 6.91 3k7dA1 GLN 940 HE22 0.00 -0.00 -0.06 -0.04 7.69 7.60 3k7dA1 LYS 941 H -0.00 0.44 -0.31 -0.55 8.42 8.00 3k7dA1 LYS 941 HA -0.21 -0.03 0.35 -0.75 4.32 3.68 3k7dA1 LYS 941 HB2 -0.18 0.03 0.15 -0.04 1.87 1.83 3k7dA1 LYS 941 HB3 -0.38 0.04 0.25 -0.04 1.79 1.66 3k7dA1 LYS 941 HG2 -1.05 0.06 -0.12 -0.04 1.46 0.31 3k7dA1 LYS 941 HG3 -0.41 -0.05 0.05 -0.04 1.46 1.01 3k7dA1 LYS 941 HD2 -0.24 -0.05 0.01 -0.04 1.69 1.37 3k7dA1 LYS 941 HD3 -0.92 0.01 0.00 -0.04 1.68 0.73 3k7dA1 LYS 941 HE2 -0.49 0.04 0.01 -0.04 2.99 2.50 3k7dA1 LYS 941 HE3 -0.21 -0.05 0.01 -0.04 2.99 2.70 3k7dA1 TRP 942 H 0.05 0.66 0.03 -0.55 7.97 8.16 3k7dA1 TRP 942 HA 0.03 0.12 0.35 -0.75 4.62 4.37 3k7dA1 TRP 942 HB2 -0.05 0.03 0.08 -0.04 3.23 3.26 3k7dA1 TRP 942 HB3 0.18 -0.02 0.01 -0.04 3.23 3.36 3k7dA1 TRP 942 HD1 0.06 0.07 0.05 -0.04 7.22 7.36 3k7dA1 TRP 942 HE1 0.05 -0.11 -0.01 -0.04 10.20 10.09 3k7dA1 TRP 942 HE3 0.20 0.04 0.01 -0.04 7.59 7.79 3k7dA1 TRP 942 HZ2 0.01 -0.13 0.01 -0.04 7.44 7.29 3k7dA1 TRP 942 HZ3 0.10 0.01 0.01 -0.04 7.13 7.21 3k7dA1 TRP 942 HH2 -0.03 0.25 0.06 -0.04 7.19 7.42 3k7dA1 LEU 943 H -0.29 0.69 0.04 -0.55 8.37 8.26 3k7dA1 LEU 943 HA -0.51 0.20 0.80 -0.75 4.35 4.09 3k7dA1 LEU 943 HB2 -1.74 0.09 0.11 -0.04 1.64 0.05 3k7dA1 LEU 943 HB3 -1.17 -0.06 0.02 -0.04 1.64 0.39 3k7dA1 LEU 943 HG -1.70 -0.07 -0.07 -0.04 1.64 -0.25 3k7dA1 LEU 943 HD13 -0.92 0.04 0.03 -0.04 0.93 0.04 3k7dA1 LEU 943 HD23 -0.49 -0.01 -0.14 -0.04 0.89 0.20 3k7dA1 VAL 944 H -0.18 0.22 -0.08 -0.55 8.24 7.65 3k7dA1 VAL 944 HA -0.07 0.16 0.89 -0.75 4.13 4.35 3k7dA1 VAL 944 HB -0.02 0.14 0.10 -0.04 2.12 2.30 3k7dA1 VAL 944 HG13 0.02 -0.03 -0.04 -0.04 0.97 0.88 3k7dA1 VAL 944 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.74 3k7dA1 GLU 945 H -0.09 0.29 -0.06 -0.55 8.60 8.20 3k7dA1 GLU 945 HA -0.03 0.18 0.70 -0.75 4.29 4.38