============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 24 1.000 35.355 36.579 91.054 -99.200 -91.000 PHE 29 1.000 29.051 32.079 110.814 -99.200 -91.000 HIS 90 0.900 48.394 41.693 85.201 -99.200 -91.000 PHE 91 1.000 43.043 39.174 78.609 -99.200 -91.000 TYR 128 0.840 49.013 31.085 71.685 -99.200 -91.000 PHE 139 1.000 54.763 45.202 51.991 -99.200 -91.000 HIS 152 0.900 44.306 44.982 52.819 -99.200 -91.000 TYR 157 0.840 49.943 45.004 58.127 -99.200 -91.000 PHE 180 1.000 58.392 40.118 60.526 -99.200 -91.000 PHE 189 1.000 58.502 45.386 38.158 -99.200 -91.000 PHE 202 1.000 63.664 41.927 8.698 -99.200 -91.000 PHE 221 1.000 61.479 41.669 14.692 -99.200 -91.000 HIS 229 0.900 60.636 48.540 28.856 -99.200 -91.000 PHE 230 1.000 65.848 42.656 22.565 -99.200 -91.000 PHE 239 1.000 63.286 36.941 10.549 -99.200 -91.000 TYR 258 0.840 64.325 37.949 19.077 -99.200 -91.000 PHE 291 1.000 71.423 41.940 -8.860 -99.200 -91.000 PHE 306 1.000 86.887 28.504 -32.423 -99.200 -91.000 PHE 312 1.000 91.210 30.380 -28.822 -99.200 -91.000 PHE 317 1.000 98.586 34.737 -34.654 -99.200 -91.000 PHE 322 1.000 91.849 34.818 -26.437 -99.200 -91.000 TYR 336 0.840 81.679 40.332 -15.107 -99.200 -91.000 TRP 338 1.040 87.226 42.217 -18.611 -99.200 -91.000 TRP6 338 1.020 86.835 39.986 -19.271 -99.200 -91.000 PHE 342 1.000 104.088 34.977 -18.970 -99.200 -91.000 TYR 358 0.840 107.050 40.843 -26.525 -99.200 -91.000 TYR 361 0.840 107.554 31.291 -18.124 -99.200 -91.000 PHE 373 1.000 76.545 40.440 -6.507 -99.200 -91.000 TYR 376 0.840 81.234 34.113 -9.106 -99.200 -91.000 TYR 380 0.840 89.663 30.334 -22.028 -99.200 -91.000 PHE 382 1.000 95.549 31.844 -22.762 -99.200 -91.000 TYR 383 0.840 101.521 25.068 -20.396 -99.200 -91.000 TRP 387 1.040 106.353 33.057 -30.789 -99.200 -91.000 TRP6 387 1.020 104.887 34.738 -29.985 -99.200 -91.000 TYR 389 0.840 109.507 32.338 -35.480 -99.200 -91.000 TRP 431 1.040 93.090 29.074 -42.018 -99.200 -91.000 TRP6 431 1.020 90.847 28.332 -42.143 -99.200 -91.000 TRP 434 1.040 95.142 31.685 -33.349 -99.200 -91.000 TRP6 434 1.020 94.484 33.208 -31.657 -99.200 -91.000 TYR 440 0.840 94.187 37.039 -35.850 -99.200 -91.000 TRP 444 1.040 101.297 37.068 -39.824 -99.200 -91.000 TRP6 444 1.020 102.661 35.158 -39.566 -99.200 -91.000 TYR 449 0.840 102.256 32.538 -45.204 -99.200 -91.000 TRP 450 1.040 107.915 26.902 -48.641 -99.200 -91.000 TRP6 450 1.020 107.660 25.073 -50.126 -99.200 -91.000 PHE 458 1.000 109.863 21.816 -45.205 -99.200 -91.000 TYR 474 0.840 105.241 25.802 -59.059 -99.200 -91.000 PHE 477 1.000 104.237 34.881 -48.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cwvA1 LEU 503 HA 0.09 -0.18 0.17 -0.75 4.35 3.67 1cwvA1 LEU 503 HB2 0.04 0.27 0.10 -0.04 1.64 2.00 1cwvA1 LEU 503 HB3 0.07 -0.17 0.07 -0.04 1.64 1.57 1cwvA1 LEU 503 HG 0.04 -0.03 0.01 -0.04 1.64 1.62 1cwvA1 LEU 503 HD13 0.02 0.02 -0.30 -0.04 0.93 0.64 1cwvA1 LEU 503 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 1cwvA1 THR 504 H 0.04 0.71 0.21 -0.55 8.28 8.69 1cwvA1 THR 504 HA 0.03 0.24 1.06 -0.75 4.39 4.98 1cwvA1 THR 504 HB 0.03 -0.05 0.00 -0.04 4.32 4.26 1cwvA1 THR 504 HG23 0.03 0.01 -0.22 -0.04 1.22 1.00 1cwvA1 LEU 505 H 0.04 0.19 0.07 -0.55 8.37 8.12 1cwvA1 LEU 505 HA 0.07 0.30 0.88 -0.75 4.35 4.83 1cwvA1 LEU 505 HB2 0.04 0.07 -0.27 -0.04 1.64 1.43 1cwvA1 LEU 505 HB3 0.05 -0.04 -0.01 -0.04 1.64 1.61 1cwvA1 LEU 505 HG 0.16 -0.05 -0.28 -0.04 1.64 1.43 1cwvA1 LEU 505 HD13 0.08 0.02 -0.26 -0.04 0.93 0.74 1cwvA1 LEU 505 HD23 -0.01 -0.02 -0.33 -0.04 0.89 0.48 1cwvA1 THR 506 H 0.07 0.60 0.23 -0.55 8.28 8.63 1cwvA1 THR 506 HA 0.04 0.15 0.95 -0.75 4.39 4.78 1cwvA1 THR 506 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 1cwvA1 THR 506 HG23 -0.00 0.02 0.00 -0.04 1.22 1.20 1cwvA1 ALA 507 H -0.02 0.16 0.18 -0.55 8.40 8.18 1cwvA1 ALA 507 HA -0.25 0.38 1.17 -0.75 4.34 4.89 1cwvA1 ALA 507 HB3 -0.33 -0.00 -0.14 -0.04 1.41 0.89 1cwvA1 ALA 508 H -0.29 0.51 0.26 -0.55 8.40 8.33 1cwvA1 ALA 508 HA -0.10 0.12 0.83 -0.75 4.34 4.44 1cwvA1 ALA 508 HB3 -0.08 0.01 0.01 -0.04 1.41 1.31 1cwvA1 VAL 509 H -0.08 0.19 0.15 -0.55 8.24 7.94 1cwvA1 VAL 509 HA -0.11 0.26 1.01 -0.75 4.13 4.54 1cwvA1 VAL 509 HB -0.06 -0.03 0.17 -0.04 2.12 2.16 1cwvA1 VAL 509 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 1cwvA1 VAL 509 HG23 -0.10 0.03 -0.11 -0.04 0.95 0.73 1cwvA1 ILE 510 H -0.06 0.86 0.33 -0.55 8.25 8.83 1cwvA1 ILE 510 HA -0.04 0.14 1.07 -0.75 4.18 4.60 1cwvA1 ILE 510 HB -0.03 -0.01 0.09 -0.04 1.89 1.90 1cwvA1 ILE 510 HG12 -0.03 0.02 -0.09 -0.04 1.49 1.35 1cwvA1 ILE 510 HG13 -0.05 -0.06 -0.64 -0.04 1.21 0.43 1cwvA1 ILE 510 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.75 1cwvA1 ILE 510 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.66 1cwvA1 GLY 511 H -0.03 0.16 0.19 -0.55 8.43 8.20 1cwvA1 GLY 511 HA2 -0.03 0.06 0.35 -0.51 4.01 3.89 1cwvA1 GLY 511 HA3 -0.03 0.16 0.65 -0.51 4.01 4.28 1cwvA1 ASP 512 H -0.05 0.01 -0.07 -0.55 8.40 7.74 1cwvA1 ASP 512 HA -0.15 0.04 0.41 -0.75 4.63 4.18 1cwvA1 ASP 512 HB2 -0.05 0.01 0.05 -0.04 2.71 2.69 1cwvA1 ASP 512 HB3 -0.03 0.03 0.01 -0.04 2.70 2.67 1cwvA1 GLY 513 H -0.17 0.21 0.33 -0.55 8.43 8.26 1cwvA1 GLY 513 HA2 -0.05 0.02 0.31 -0.51 4.01 3.78 1cwvA1 GLY 513 HA3 -0.05 0.04 0.57 -0.51 4.01 4.06 1cwvA1 ALA 514 H -0.22 0.05 0.08 -0.55 8.40 7.76 1cwvA1 ALA 514 HA -0.07 0.10 0.49 -0.75 4.34 4.11 1cwvA1 ALA 514 HB3 0.02 0.03 -0.05 -0.04 1.41 1.37 1cwvA1 PRO 515 HA -0.00 0.34 0.50 -0.51 4.44 4.76 1cwvA1 PRO 515 HB2 -0.10 -0.11 0.02 -0.04 2.28 2.05 1cwvA1 PRO 515 HB3 -0.12 -0.01 0.09 -0.04 2.02 1.94 1cwvA1 PRO 515 HG2 -0.85 0.02 0.10 -0.04 2.03 1.25 1cwvA1 PRO 515 HG3 -0.48 0.07 0.10 -0.04 2.03 1.68 1cwvA1 PRO 515 HD2 -0.15 0.04 0.22 -0.04 3.68 3.74 1cwvA1 PRO 515 HD3 -0.22 0.19 0.25 -0.04 3.65 3.83 1cwvA1 ALA 516 H 0.05 0.43 0.01 -0.55 8.40 8.34 1cwvA1 ALA 516 HA -0.06 0.27 0.59 -0.75 4.34 4.39 1cwvA1 ALA 516 HB3 0.02 -0.05 -0.38 -0.04 1.41 0.96 1cwvA1 ASN 517 H -0.01 0.35 -0.49 -0.55 8.53 7.84 1cwvA1 ASN 517 HA -0.01 0.25 0.77 -0.75 4.76 5.02 1cwvA1 ASN 517 HB2 0.04 0.08 0.11 -0.04 2.88 3.06 1cwvA1 ASN 517 HB3 0.03 -0.05 -0.05 -0.04 2.79 2.68 1cwvA1 ASN 517 HD21 0.08 0.01 0.04 -0.04 7.03 7.11 1cwvA1 ASN 517 HD22 0.13 0.03 -0.02 -0.04 7.74 7.85 1cwvA1 GLY 518 H -0.11 0.37 -0.24 -0.55 8.43 7.90 1cwvA1 GLY 518 HA2 -0.12 -0.11 0.02 -0.51 4.01 3.30 1cwvA1 GLY 518 HA3 -0.06 0.11 0.24 -0.51 4.01 3.79 1cwvA1 LYS 519 H 0.01 -0.14 -0.42 -0.55 8.42 7.31 1cwvA1 LYS 519 HA 0.02 0.23 0.86 -0.75 4.32 4.68 1cwvA1 LYS 519 HB2 0.07 -0.12 -0.00 -0.04 1.87 1.78 1cwvA1 LYS 519 HB3 0.06 -0.00 -0.07 -0.04 1.79 1.74 1cwvA1 LYS 519 HG2 0.03 0.05 -0.12 -0.04 1.46 1.37 1cwvA1 LYS 519 HG3 0.03 0.22 -0.26 -0.04 1.46 1.40 1cwvA1 LYS 519 HD2 0.07 -0.04 -0.04 -0.04 1.69 1.63 1cwvA1 LYS 519 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.62 1cwvA1 LYS 519 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 1cwvA1 LYS 519 HE3 0.03 0.05 -0.01 -0.04 2.99 3.03 1cwvA1 THR 520 H 0.06 -0.04 0.08 -0.55 8.28 7.82 1cwvA1 THR 520 HA 0.08 0.09 0.56 -0.75 4.39 4.36 1cwvA1 THR 520 HB 0.03 0.01 0.15 -0.04 4.32 4.46 1cwvA1 THR 520 HG23 0.04 0.04 0.02 -0.04 1.22 1.27 1cwvA1 ALA 521 H 0.07 0.10 0.19 -0.55 8.40 8.22 1cwvA1 ALA 521 HA 0.18 0.37 1.13 -0.75 4.34 5.27 1cwvA1 ALA 521 HB3 0.07 -0.02 -0.10 -0.04 1.41 1.32 1cwvA1 ILE 522 H 0.15 0.60 0.37 -0.55 8.25 8.82 1cwvA1 ILE 522 HA -0.04 0.24 0.80 -0.75 4.18 4.43 1cwvA1 ILE 522 HB -0.10 -0.02 0.03 -0.04 1.89 1.77 1cwvA1 ILE 522 HG12 -0.23 0.26 -0.02 -0.04 1.49 1.45 1cwvA1 ILE 522 HG13 -0.26 0.03 -0.10 -0.04 1.21 0.84 1cwvA1 ILE 522 HG23 -0.13 -0.02 -0.24 -0.04 0.93 0.50 1cwvA1 ILE 522 HD13 -1.01 -0.02 -0.05 -0.04 0.88 -0.25 1cwvA1 THR 523 H -0.03 0.74 0.34 -0.55 8.28 8.79 1cwvA1 THR 523 HA 0.02 0.35 1.22 -0.75 4.39 5.22 1cwvA1 THR 523 HB -0.01 0.03 0.14 -0.04 4.32 4.43 1cwvA1 THR 523 HG23 -0.01 -0.03 -0.18 -0.04 1.22 0.96 1cwvA1 VAL 524 H 0.01 0.61 0.34 -0.55 8.24 8.65 1cwvA1 VAL 524 HA -0.14 0.27 1.12 -0.75 4.13 4.63 1cwvA1 VAL 524 HB 0.03 -0.02 -0.00 -0.04 2.12 2.09 1cwvA1 VAL 524 HG13 -0.68 0.00 -0.27 -0.04 0.97 -0.02 1cwvA1 VAL 524 HG23 -0.05 -0.01 -0.28 -0.04 0.95 0.57 1cwvA1 GLU 525 H -0.20 0.71 0.29 -0.55 8.60 8.85 1cwvA1 GLU 525 HA 0.01 0.15 0.94 -0.75 4.29 4.64 1cwvA1 GLU 525 HB2 -0.08 0.02 0.11 -0.04 2.09 2.11 1cwvA1 GLU 525 HB3 -0.03 0.02 -0.13 -0.04 1.99 1.81 1cwvA1 GLU 525 HG2 0.01 -0.02 -0.14 -0.04 2.34 2.15 1cwvA1 GLU 525 HG3 -0.01 -0.03 -0.26 -0.04 2.34 1.99 1cwvA1 PHE 526 H 0.26 0.71 0.28 -0.55 8.34 9.03 1cwvA1 PHE 526 HA -0.00 0.28 0.94 -0.75 4.62 5.09 1cwvA1 PHE 526 HB2 0.00 0.06 0.11 -0.04 3.15 3.28 1cwvA1 PHE 526 HB3 0.00 0.01 -0.14 -0.04 3.06 2.89 1cwvA1 PHE 526 HD2 0.00 0.10 -0.20 -0.04 7.28 7.15 1cwvA1 PHE 526 HE2 0.00 0.04 -0.25 -0.04 7.38 7.13 1cwvA1 PHE 526 HZ -0.00 0.04 -0.41 -0.04 7.32 6.91 1cwvA1 THR 527 H 0.08 0.71 0.32 -0.55 8.28 8.85 1cwvA1 THR 527 HA 0.06 0.39 1.27 -0.75 4.39 5.35 1cwvA1 THR 527 HB 0.02 0.07 -0.08 -0.04 4.32 4.29 1cwvA1 THR 527 HG23 0.01 0.00 -0.15 -0.04 1.22 1.03 1cwvA1 VAL 528 H 0.04 0.71 0.36 -0.55 8.24 8.80 1cwvA1 VAL 528 HA 0.04 0.34 1.03 -0.75 4.13 4.79 1cwvA1 VAL 528 HB 0.02 0.01 0.20 -0.04 2.12 2.30 1cwvA1 VAL 528 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1cwvA1 VAL 528 HG23 0.03 -0.00 -0.17 -0.04 0.95 0.77 1cwvA1 ALA 529 H 0.02 0.52 0.27 -0.55 8.40 8.66 1cwvA1 ALA 529 HA -0.00 0.19 1.04 -0.75 4.34 4.81 1cwvA1 ALA 529 HB3 -0.01 -0.04 -0.28 -0.04 1.41 1.04 1cwvA1 ASP 530 H -0.05 0.57 0.28 -0.55 8.40 8.66 1cwvA1 ASP 530 HA 0.04 0.20 0.64 -0.75 4.63 4.75 1cwvA1 ASP 530 HB2 0.03 0.01 0.19 -0.04 2.71 2.89 1cwvA1 ASP 530 HB3 -0.02 0.13 0.11 -0.04 2.70 2.88 1cwvA1 PHE 531 H 0.30 0.21 0.19 -0.55 8.34 8.49 1cwvA1 PHE 531 HA 0.01 0.12 0.33 -0.75 4.62 4.32 1cwvA1 PHE 531 HB2 0.00 0.04 0.10 -0.04 3.15 3.25 1cwvA1 PHE 531 HB3 0.00 0.07 0.17 -0.04 3.06 3.26 1cwvA1 PHE 531 HD2 0.00 0.02 -0.05 -0.04 7.28 7.22 1cwvA1 PHE 531 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1cwvA1 PHE 531 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1cwvA1 GLU 532 H -0.90 -0.11 -0.56 -0.55 8.60 6.49 1cwvA1 GLU 532 HA -0.30 0.18 0.64 -0.75 4.29 4.06 1cwvA1 GLU 532 HB2 -1.22 -0.04 0.02 -0.04 2.09 0.81 1cwvA1 GLU 532 HB3 -0.42 -0.06 -0.05 -0.04 1.99 1.42 1cwvA1 GLU 532 HG2 -0.17 0.03 -0.02 -0.04 2.34 2.14 1cwvA1 GLU 532 HG3 -0.19 0.03 0.04 -0.04 2.34 2.18 1cwvA1 GLY 533 H -0.19 0.15 -0.03 -0.55 8.43 7.81 1cwvA1 GLY 533 HA2 -0.06 0.05 0.19 -0.51 4.01 3.68 1cwvA1 GLY 533 HA3 -0.07 0.21 0.89 -0.51 4.01 4.53 1cwvA1 LYS 534 H -0.13 -0.12 0.12 -0.55 8.42 7.74 1cwvA1 LYS 534 HA -0.05 0.25 0.80 -0.75 4.32 4.58 1cwvA1 LYS 534 HB2 -0.07 -0.08 0.04 -0.04 1.87 1.72 1cwvA1 LYS 534 HB3 -0.05 0.12 0.08 -0.04 1.79 1.90 1cwvA1 LYS 534 HG2 -0.08 0.07 -0.22 -0.04 1.46 1.19 1cwvA1 LYS 534 HG3 -0.15 -0.12 -0.06 -0.04 1.46 1.09 1cwvA1 LYS 534 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 1cwvA1 LYS 534 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.62 1cwvA1 LYS 534 HE2 -0.10 -0.05 -0.04 -0.04 2.99 2.76 1cwvA1 LYS 534 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 1cwvA1 PRO 535 HA -0.01 0.23 0.57 -0.51 4.44 4.73 1cwvA1 PRO 535 HB2 -0.00 -0.05 -0.52 -0.04 2.28 1.67 1cwvA1 PRO 535 HB3 -0.00 0.14 -0.10 -0.04 2.02 2.01 1cwvA1 PRO 535 HG2 -0.01 0.02 0.06 -0.04 2.03 2.07 1cwvA1 PRO 535 HG3 -0.01 0.02 0.04 -0.04 2.03 2.05 1cwvA1 PRO 535 HD2 -0.02 0.03 0.23 -0.04 3.68 3.88 1cwvA1 PRO 535 HD3 -0.02 0.20 0.20 -0.04 3.65 3.99 1cwvA1 LEU 536 H 0.01 0.79 0.38 -0.55 8.37 8.99 1cwvA1 LEU 536 HA 0.00 0.10 0.91 -0.75 4.35 4.61 1cwvA1 LEU 536 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 1cwvA1 LEU 536 HB3 0.01 0.04 -0.04 -0.04 1.64 1.61 1cwvA1 LEU 536 HG 0.00 -0.01 -0.28 -0.04 1.64 1.31 1cwvA1 LEU 536 HD13 0.02 -0.02 -0.28 -0.04 0.93 0.61 1cwvA1 LEU 536 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1cwvA1 ALA 537 H 0.01 0.13 0.11 -0.55 8.40 8.10 1cwvA1 ALA 537 HA 0.01 0.21 0.75 -0.75 4.34 4.55 1cwvA1 ALA 537 HB3 0.01 -0.02 -0.00 -0.04 1.41 1.35 1cwvA1 GLY 538 H 0.01 0.54 0.17 -0.55 8.43 8.60 1cwvA1 GLY 538 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 1cwvA1 GLY 538 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 1cwvA1 GLN 539 H 0.01 0.06 -0.37 -0.55 8.47 7.63 1cwvA1 GLN 539 HA 0.00 0.13 0.70 -0.75 4.36 4.44 1cwvA1 GLN 539 HB2 0.01 0.08 -0.17 -0.04 2.15 2.03 1cwvA1 GLN 539 HB3 0.01 -0.04 -0.04 -0.04 2.02 1.91 1cwvA1 GLN 539 HG2 0.01 0.02 -0.13 -0.04 2.40 2.25 1cwvA1 GLN 539 HG3 0.00 0.02 -0.04 -0.04 2.39 2.33 1cwvA1 GLN 539 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1cwvA1 GLN 539 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 1cwvA1 GLU 540 H -0.00 0.12 0.16 -0.55 8.60 8.33 1cwvA1 GLU 540 HA -0.01 0.15 0.52 -0.75 4.29 4.19 1cwvA1 GLU 540 HB2 -0.01 0.00 0.09 -0.04 2.09 2.14 1cwvA1 GLU 540 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.03 1cwvA1 GLU 540 HG2 -0.01 -0.04 -0.08 -0.04 2.34 2.16 1cwvA1 GLU 540 HG3 -0.02 0.07 -0.11 -0.04 2.34 2.24 1cwvA1 VAL 541 H -0.02 0.88 0.46 -0.55 8.24 9.01 1cwvA1 VAL 541 HA -0.06 0.29 1.06 -0.75 4.13 4.67 1cwvA1 VAL 541 HB -0.06 -0.05 -0.02 -0.04 2.12 1.95 1cwvA1 VAL 541 HG13 -0.18 0.01 -0.20 -0.04 0.97 0.56 1cwvA1 VAL 541 HG23 -0.02 0.04 -0.31 -0.04 0.95 0.63 1cwvA1 VAL 542 H -0.08 0.54 0.34 -0.55 8.24 8.48 1cwvA1 VAL 542 HA -0.05 0.21 1.06 -0.75 4.13 4.59 1cwvA1 VAL 542 HB -0.06 -0.02 0.18 -0.04 2.12 2.17 1cwvA1 VAL 542 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.78 1cwvA1 VAL 542 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.80 1cwvA1 ILE 543 H -0.06 0.78 0.39 -0.55 8.25 8.81 1cwvA1 ILE 543 HA -0.17 0.38 1.18 -0.75 4.18 4.82 1cwvA1 ILE 543 HB -0.04 -0.05 0.01 -0.04 1.89 1.77 1cwvA1 ILE 543 HG12 -0.62 0.01 -0.20 -0.04 1.49 0.63 1cwvA1 ILE 543 HG13 -0.22 -0.10 -0.60 -0.04 1.21 0.25 1cwvA1 ILE 543 HG23 0.02 0.00 -0.30 -0.04 0.93 0.61 1cwvA1 ILE 543 HD13 0.02 0.00 -0.33 -0.04 0.88 0.53 1cwvA1 THR 544 H -0.04 0.60 0.36 -0.55 8.28 8.65 1cwvA1 THR 544 HA -0.00 0.37 1.25 -0.75 4.39 5.26 1cwvA1 THR 544 HB -0.00 0.09 0.13 -0.04 4.32 4.50 1cwvA1 THR 544 HG23 -0.02 -0.03 -0.17 -0.04 1.22 0.96 1cwvA1 THR 545 H 0.01 0.66 0.43 -0.55 8.28 8.83 1cwvA1 THR 545 HA 0.04 0.34 1.09 -0.75 4.39 5.11 1cwvA1 THR 545 HB 0.05 -0.09 0.06 -0.04 4.32 4.29 1cwvA1 THR 545 HG23 0.06 -0.02 -0.28 -0.04 1.22 0.94 1cwvA1 ASN 546 H 0.03 0.17 0.20 -0.55 8.53 8.39 1cwvA1 ASN 546 HA 0.01 0.18 0.81 -0.75 4.76 5.01 1cwvA1 ASN 546 HB2 0.01 -0.07 0.22 -0.04 2.88 2.99 1cwvA1 ASN 546 HB3 0.01 0.10 -0.10 -0.04 2.79 2.77 1cwvA1 ASN 546 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1cwvA1 ASN 546 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1cwvA1 ASN 547 H 0.01 0.16 0.19 -0.55 8.53 8.34 1cwvA1 ASN 547 HA 0.00 0.04 0.35 -0.75 4.76 4.40 1cwvA1 ASN 547 HB2 0.02 -0.02 -0.07 -0.04 2.88 2.78 1cwvA1 ASN 547 HB3 0.03 0.10 0.06 -0.04 2.79 2.93 1cwvA1 ASN 547 HD21 0.03 0.16 -0.18 -0.04 7.03 7.00 1cwvA1 ASN 547 HD22 0.06 -0.00 -0.30 -0.04 7.74 7.46 1cwvA1 GLY 548 H -0.01 0.03 -0.33 -0.55 8.43 7.57 1cwvA1 GLY 548 HA2 -0.02 0.00 0.23 -0.51 4.01 3.71 1cwvA1 GLY 548 HA3 -0.03 0.06 0.40 -0.51 4.01 3.93 1cwvA1 ALA 549 H -0.02 0.33 -0.41 -0.55 8.40 7.75 1cwvA1 ALA 549 HA -0.11 0.05 0.55 -0.75 4.34 4.06 1cwvA1 ALA 549 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.35 1cwvA1 LEU 550 H -0.06 0.55 0.29 -0.55 8.37 8.61 1cwvA1 LEU 550 HA -0.01 -0.00 0.69 -0.75 4.35 4.27 1cwvA1 LEU 550 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.62 1cwvA1 LEU 550 HB3 -0.01 0.02 -0.04 -0.04 1.64 1.57 1cwvA1 LEU 550 HG -0.01 -0.03 0.00 -0.04 1.64 1.56 1cwvA1 LEU 550 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 1cwvA1 LEU 550 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 1cwvA1 PRO 551 HA 0.00 0.03 0.37 -0.51 4.44 4.34 1cwvA1 PRO 551 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 1cwvA1 PRO 551 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 1cwvA1 PRO 551 HG2 0.03 0.01 -0.15 -0.04 2.03 1.88 1cwvA1 PRO 551 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 1cwvA1 PRO 551 HD2 0.04 0.13 0.33 -0.04 3.68 4.14 1cwvA1 PRO 551 HD3 0.03 0.12 0.30 -0.04 3.65 4.05 1cwvA1 ASN 552 H 0.00 0.06 0.17 -0.55 8.53 8.21 1cwvA1 ASN 552 HA 0.01 0.20 0.67 -0.75 4.76 4.88 1cwvA1 ASN 552 HB2 -0.00 0.06 0.10 -0.04 2.88 2.99 1cwvA1 ASN 552 HB3 -0.00 -0.06 0.19 -0.04 2.79 2.87 1cwvA1 ASN 552 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.91 1cwvA1 ASN 552 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.59 1cwvA1 LYS 553 H 0.00 0.10 0.16 -0.55 8.42 8.13 1cwvA1 LYS 553 HA -0.00 0.44 0.99 -0.75 4.32 4.99 1cwvA1 LYS 553 HB2 -0.01 0.02 -0.15 -0.04 1.87 1.70 1cwvA1 LYS 553 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.74 1cwvA1 LYS 553 HG2 -0.01 -0.06 -0.16 -0.04 1.46 1.18 1cwvA1 LYS 553 HG3 -0.02 0.11 -0.03 -0.04 1.46 1.48 1cwvA1 LYS 553 HD2 -0.02 0.01 -0.11 -0.04 1.69 1.53 1cwvA1 LYS 553 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1cwvA1 LYS 553 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1cwvA1 LYS 553 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1cwvA1 ILE 554 H -0.01 0.71 0.36 -0.55 8.25 8.76 1cwvA1 ILE 554 HA -0.00 0.12 0.85 -0.75 4.18 4.39 1cwvA1 ILE 554 HB 0.01 0.01 0.11 -0.04 1.89 1.98 1cwvA1 ILE 554 HG12 -0.01 -0.08 -0.07 -0.04 1.49 1.29 1cwvA1 ILE 554 HG13 0.00 0.02 -0.32 -0.04 1.21 0.87 1cwvA1 ILE 554 HG23 0.01 0.04 -0.29 -0.04 0.93 0.65 1cwvA1 ILE 554 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 1cwvA1 THR 555 H -0.01 0.25 0.23 -0.55 8.28 8.21 1cwvA1 THR 555 HA -0.03 0.39 1.16 -0.75 4.39 5.15 1cwvA1 THR 555 HB -0.02 0.02 0.05 -0.04 4.32 4.33 1cwvA1 THR 555 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.01 1cwvA1 GLU 556 H -0.02 0.69 0.39 -0.55 8.60 9.12 1cwvA1 GLU 556 HA -0.00 0.05 0.52 -0.75 4.29 4.11 1cwvA1 GLU 556 HB2 0.01 -0.02 0.17 -0.04 2.09 2.20 1cwvA1 GLU 556 HB3 0.00 0.11 -0.09 -0.04 1.99 1.98 1cwvA1 GLU 556 HG2 -0.01 0.01 -0.20 -0.04 2.34 2.11 1cwvA1 GLU 556 HG3 0.01 0.00 -0.28 -0.04 2.34 2.03 1cwvA1 LYS 557 H 0.00 0.13 0.17 -0.55 8.42 8.18 1cwvA1 LYS 557 HA 0.00 0.57 0.88 -0.75 4.32 5.01 1cwvA1 LYS 557 HB2 0.00 -0.04 0.05 -0.04 1.87 1.84 1cwvA1 LYS 557 HB3 0.00 -0.04 -0.08 -0.04 1.79 1.63 1cwvA1 LYS 557 HG2 0.00 0.06 -0.53 -0.04 1.46 0.95 1cwvA1 LYS 557 HG3 -0.00 -0.09 -0.28 -0.04 1.46 1.05 1cwvA1 LYS 557 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 1cwvA1 LYS 557 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1cwvA1 LYS 557 HE2 0.00 0.38 -0.02 -0.04 2.99 3.31 1cwvA1 LYS 557 HE3 0.00 -0.05 -0.05 -0.04 2.99 2.85 1cwvA1 THR 558 H 0.01 0.28 0.20 -0.55 8.28 8.22 1cwvA1 THR 558 HA 0.02 0.22 0.26 -0.75 4.39 4.14 1cwvA1 THR 558 HB 0.02 -0.13 -0.13 -0.04 4.32 4.04 1cwvA1 THR 558 HG23 0.02 0.04 -0.18 -0.04 1.22 1.07 1cwvA1 ASP 559 H 0.02 0.63 0.33 -0.55 8.40 8.83 1cwvA1 ASP 559 HA 0.01 0.17 0.58 -0.75 4.63 4.64 1cwvA1 ASP 559 HB2 0.01 -0.12 0.25 -0.04 2.71 2.81 1cwvA1 ASP 559 HB3 0.01 0.14 0.18 -0.04 2.70 2.99 1cwvA1 ALA 560 H 0.01 0.19 0.17 -0.55 8.40 8.22 1cwvA1 ALA 560 HA 0.01 0.13 0.42 -0.75 4.34 4.14 1cwvA1 ALA 560 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1cwvA1 ASN 561 H 0.01 -0.00 -0.31 -0.55 8.53 7.68 1cwvA1 ASN 561 HA 0.00 0.23 0.66 -0.75 4.76 4.90 1cwvA1 ASN 561 HB2 0.01 -0.06 -0.02 -0.04 2.88 2.76 1cwvA1 ASN 561 HB3 0.00 0.07 0.09 -0.04 2.79 2.92 1cwvA1 ASN 561 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 1cwvA1 ASN 561 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 1cwvA1 GLY 562 H 0.01 0.37 -0.70 -0.55 8.43 7.56 1cwvA1 GLY 562 HA2 0.01 0.29 0.19 -0.51 4.01 4.00 1cwvA1 GLY 562 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 1cwvA1 VAL 563 H 0.02 -0.12 -0.21 -0.55 8.24 7.38 1cwvA1 VAL 563 HA 0.05 0.49 1.08 -0.75 4.13 5.00 1cwvA1 VAL 563 HB 0.02 -0.15 -0.04 -0.04 2.12 1.91 1cwvA1 VAL 563 HG13 0.04 0.00 -0.28 -0.04 0.97 0.69 1cwvA1 VAL 563 HG23 0.02 0.04 -0.28 -0.04 0.95 0.69 1cwvA1 ALA 564 H 0.11 0.77 0.28 -0.55 8.40 9.01 1cwvA1 ALA 564 HA 0.05 0.11 0.71 -0.75 4.34 4.45 1cwvA1 ALA 564 HB3 0.05 0.01 -0.13 -0.04 1.41 1.30 1cwvA1 ARG 565 H 0.06 0.15 0.10 -0.55 8.46 8.22 1cwvA1 ARG 565 HA 0.17 0.35 1.25 -0.75 4.34 5.36 1cwvA1 ARG 565 HB2 0.04 0.08 0.03 -0.04 1.90 2.02 1cwvA1 ARG 565 HB3 0.05 -0.11 -0.13 -0.04 1.80 1.57 1cwvA1 ARG 565 HG2 0.04 -0.04 -0.08 -0.04 1.67 1.55 1cwvA1 ARG 565 HG3 0.04 0.02 -0.29 -0.04 1.67 1.40 1cwvA1 ARG 565 HD2 0.02 0.01 -0.10 -0.04 3.22 3.11 1cwvA1 ARG 565 HD3 0.02 0.01 -0.12 -0.04 3.22 3.09 1cwvA1 ILE 566 H 0.09 0.49 0.33 -0.55 8.25 8.62 1cwvA1 ILE 566 HA 0.06 0.13 0.73 -0.75 4.18 4.34 1cwvA1 ILE 566 HB 0.09 0.05 -0.20 -0.04 1.89 1.79 1cwvA1 ILE 566 HG12 0.07 0.01 -0.56 -0.04 1.49 0.97 1cwvA1 ILE 566 HG13 0.06 -0.01 -0.04 -0.04 1.21 1.18 1cwvA1 ILE 566 HG23 0.19 0.01 -0.12 -0.04 0.93 0.96 1cwvA1 ILE 566 HD13 0.07 0.01 -0.29 -0.04 0.88 0.63 1cwvA1 ALA 567 H 0.05 0.26 0.15 -0.55 8.40 8.31 1cwvA1 ALA 567 HA 0.05 0.23 0.86 -0.75 4.34 4.72 1cwvA1 ALA 567 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 1cwvA1 LEU 568 H 0.09 0.65 0.29 -0.55 8.37 8.85 1cwvA1 LEU 568 HA 0.07 0.35 1.08 -0.75 4.35 5.10 1cwvA1 LEU 568 HB2 0.11 0.08 -0.10 -0.04 1.64 1.69 1cwvA1 LEU 568 HB3 0.09 -0.03 -0.31 -0.04 1.64 1.35 1cwvA1 LEU 568 HG 0.26 -0.10 -0.08 -0.04 1.64 1.68 1cwvA1 LEU 568 HD13 0.20 -0.01 -0.23 -0.04 0.93 0.85 1cwvA1 LEU 568 HD23 0.07 0.02 -0.22 -0.04 0.89 0.72 1cwvA1 THR 569 H 0.02 0.73 0.35 -0.55 8.28 8.83 1cwvA1 THR 569 HA 0.08 0.26 0.89 -0.75 4.39 4.87 1cwvA1 THR 569 HB -0.07 -0.26 -0.22 -0.04 4.32 3.72 1cwvA1 THR 569 HG23 0.05 0.06 -0.61 -0.04 1.22 0.67 1cwvA1 ASN 570 H -0.54 0.20 0.12 -0.55 8.53 7.77 1cwvA1 ASN 570 HA -0.31 0.12 0.58 -0.75 4.76 4.39 1cwvA1 ASN 570 HB2 -1.03 0.04 -0.44 -0.04 2.88 1.40 1cwvA1 ASN 570 HB3 -1.30 0.05 -0.10 -0.04 2.79 1.40 1cwvA1 ASN 570 HD21 -0.06 0.35 -0.09 -0.04 7.03 7.19 1cwvA1 ASN 570 HD22 -0.06 -0.11 -0.13 -0.04 7.74 7.40 1cwvA1 THR 571 H -0.16 0.27 0.07 -0.55 8.28 7.91 1cwvA1 THR 571 HA -0.10 0.16 0.35 -0.75 4.39 4.05 1cwvA1 THR 571 HB -0.05 0.03 0.06 -0.04 4.32 4.32 1cwvA1 THR 571 HG23 -0.06 0.01 -0.16 -0.04 1.22 0.97 1cwvA1 THR 572 H -0.17 0.05 -0.24 -0.55 8.28 7.38 1cwvA1 THR 572 HA -0.03 0.12 0.89 -0.75 4.39 4.62 1cwvA1 THR 572 HB -0.06 0.13 0.12 -0.04 4.32 4.48 1cwvA1 THR 572 HG23 -0.00 0.05 -0.07 -0.04 1.22 1.15 1cwvA1 ASP 573 H 0.01 0.08 0.08 -0.55 8.40 8.02 1cwvA1 ASP 573 HA 0.12 0.11 0.34 -0.75 4.63 4.45 1cwvA1 ASP 573 HB2 0.07 0.05 0.18 -0.04 2.71 2.97 1cwvA1 ASP 573 HB3 0.04 -0.05 0.01 -0.04 2.70 2.67 1cwvA1 GLY 574 H 0.12 0.56 0.36 -0.55 8.43 8.93 1cwvA1 GLY 574 HA2 0.09 -0.03 0.36 -0.51 4.01 3.92 1cwvA1 GLY 574 HA3 0.07 0.20 0.91 -0.51 4.01 4.68 1cwvA1 VAL 575 H 0.05 0.12 0.16 -0.55 8.24 8.02 1cwvA1 VAL 575 HA -0.14 0.27 0.82 -0.75 4.13 4.33 1cwvA1 VAL 575 HB 0.01 -0.02 0.16 -0.04 2.12 2.23 1cwvA1 VAL 575 HG13 -0.08 -0.02 -0.22 -0.04 0.97 0.61 1cwvA1 VAL 575 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.91 1cwvA1 THR 576 H -0.09 0.74 0.35 -0.55 8.28 8.73 1cwvA1 THR 576 HA 0.04 0.13 0.85 -0.75 4.39 4.65 1cwvA1 THR 576 HB 0.19 -0.06 -0.01 -0.04 4.32 4.41 1cwvA1 THR 576 HG23 0.12 -0.01 -0.23 -0.04 1.22 1.07 1cwvA1 VAL 577 H 0.02 0.11 0.08 -0.55 8.24 7.90 1cwvA1 VAL 577 HA -0.01 0.24 0.91 -0.75 4.13 4.51 1cwvA1 VAL 577 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 1cwvA1 VAL 577 HG13 0.02 0.01 -0.28 -0.04 0.97 0.68 1cwvA1 VAL 577 HG23 -0.00 -0.00 -0.14 -0.04 0.95 0.77 1cwvA1 VAL 578 H 0.04 0.56 0.30 -0.55 8.24 8.60 1cwvA1 VAL 578 HA 0.07 0.46 1.14 -0.75 4.13 5.05 1cwvA1 VAL 578 HB 0.11 0.06 -0.07 -0.04 2.12 2.18 1cwvA1 VAL 578 HG13 0.05 -0.00 -0.22 -0.04 0.97 0.75 1cwvA1 VAL 578 HG23 0.30 -0.02 -0.22 -0.04 0.95 0.96 1cwvA1 THR 579 H 0.05 0.64 0.31 -0.55 8.28 8.73 1cwvA1 THR 579 HA 0.10 0.30 1.14 -0.75 4.39 5.18 1cwvA1 THR 579 HB -0.00 -0.04 0.05 -0.04 4.32 4.28 1cwvA1 THR 579 HG23 -0.01 0.00 -0.22 -0.04 1.22 0.95 1cwvA1 ALA 580 H -0.10 0.66 0.38 -0.55 8.40 8.80 1cwvA1 ALA 580 HA -0.37 0.36 1.16 -0.75 4.34 4.74 1cwvA1 ALA 580 HB3 -1.18 -0.02 -0.07 -0.04 1.41 0.10 1cwvA1 GLU 581 H -0.17 0.56 0.35 -0.55 8.60 8.79 1cwvA1 GLU 581 HA -0.06 0.37 1.02 -0.75 4.29 4.87 1cwvA1 GLU 581 HB2 -0.06 -0.03 -0.15 -0.04 2.09 1.82 1cwvA1 GLU 581 HB3 -0.06 -0.10 0.09 -0.04 1.99 1.89 1cwvA1 GLU 581 HG2 -0.03 -0.16 -0.14 -0.04 2.34 1.97 1cwvA1 GLU 581 HG3 -0.03 0.35 -0.02 -0.04 2.34 2.60 1cwvA1 VAL 582 H -0.03 0.78 0.02 -0.55 8.24 8.45 1cwvA1 VAL 582 HA -0.03 0.12 0.73 -0.75 4.13 4.19 1cwvA1 VAL 582 HB -0.01 0.00 -0.06 -0.04 2.12 2.01 1cwvA1 VAL 582 HG13 -0.01 0.08 -0.09 -0.04 0.97 0.91 1cwvA1 VAL 582 HG23 -0.05 -0.00 -0.32 -0.04 0.95 0.53 1cwvA1 GLU 583 H -0.01 0.15 0.07 -0.55 8.60 8.26 1cwvA1 GLU 583 HA -0.00 -0.01 0.34 -0.75 4.29 3.86 1cwvA1 GLU 583 HB2 0.01 0.12 -0.10 -0.04 2.09 2.07 1cwvA1 GLU 583 HB3 0.00 0.01 0.19 -0.04 1.99 2.15 1cwvA1 GLU 583 HG2 -0.00 -0.02 0.09 -0.04 2.34 2.37 1cwvA1 GLU 583 HG3 0.00 0.02 -0.04 -0.04 2.34 2.29 1cwvA1 GLY 584 H -0.01 0.05 -0.19 -0.55 8.43 7.74 1cwvA1 GLY 584 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.78 1cwvA1 GLY 584 HA3 -0.00 0.13 0.66 -0.51 4.01 4.29 1cwvA1 GLN 585 H 0.00 0.47 -0.18 -0.55 8.47 8.21 1cwvA1 GLN 585 HA 0.01 -0.04 0.36 -0.75 4.36 3.94 1cwvA1 GLN 585 HB2 0.01 0.18 0.05 -0.04 2.15 2.34 1cwvA1 GLN 585 HB3 0.02 -0.08 -0.06 -0.04 2.02 1.85 1cwvA1 GLN 585 HG2 0.01 -0.01 0.14 -0.04 2.40 2.50 1cwvA1 GLN 585 HG3 0.02 0.12 -0.01 -0.04 2.39 2.48 1cwvA1 GLN 585 HE21 0.02 -0.08 0.07 -0.04 6.97 6.93 1cwvA1 GLN 585 HE22 0.02 -0.02 0.08 -0.04 7.69 7.72 1cwvA1 ARG 586 H 0.01 0.20 0.21 -0.55 8.46 8.33 1cwvA1 ARG 586 HA -0.02 0.33 0.98 -0.75 4.34 4.88 1cwvA1 ARG 586 HB2 -0.01 0.09 -0.09 -0.04 1.90 1.85 1cwvA1 ARG 586 HB3 0.00 -0.07 0.10 -0.04 1.80 1.79 1cwvA1 ARG 586 HG2 0.01 -0.05 -0.28 -0.04 1.67 1.31 1cwvA1 ARG 586 HG3 -0.02 0.06 -0.04 -0.04 1.67 1.64 1cwvA1 ARG 586 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.10 1cwvA1 ARG 586 HD3 0.00 -0.05 -0.11 -0.04 3.22 3.03 1cwvA1 GLN 587 H 0.01 0.54 0.31 -0.55 8.47 8.79 1cwvA1 GLN 587 HA 0.06 0.13 0.94 -0.75 4.36 4.74 1cwvA1 GLN 587 HB2 0.09 0.10 -0.04 -0.04 2.15 2.27 1cwvA1 GLN 587 HB3 0.20 -0.07 -0.00 -0.04 2.02 2.10 1cwvA1 GLN 587 HG2 0.13 -0.03 -0.04 -0.04 2.40 2.42 1cwvA1 GLN 587 HG3 0.17 -0.02 -0.24 -0.04 2.39 2.26 1cwvA1 GLN 587 HE21 0.03 -0.05 0.14 -0.04 6.97 7.06 1cwvA1 GLN 587 HE22 0.05 0.18 0.09 -0.04 7.69 7.97 1cwvA1 SER 588 H 0.07 0.22 0.22 -0.55 8.46 8.42 1cwvA1 SER 588 HA 0.14 0.36 1.13 -0.75 4.49 5.36 1cwvA1 SER 588 HB2 0.04 -0.03 -0.03 -0.04 3.95 3.88 1cwvA1 SER 588 HB3 0.04 0.00 -0.06 -0.04 3.93 3.87 1cwvA1 VAL 589 H 0.07 0.58 0.31 -0.55 8.24 8.65 1cwvA1 VAL 589 HA 0.01 0.11 0.71 -0.75 4.13 4.21 1cwvA1 VAL 589 HB -0.04 0.07 0.00 -0.04 2.12 2.11 1cwvA1 VAL 589 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1cwvA1 VAL 589 HG23 -0.05 -0.01 -0.15 -0.04 0.95 0.71 1cwvA1 ASP 590 H -0.01 0.14 0.16 -0.55 8.40 8.14 1cwvA1 ASP 590 HA -0.08 0.15 0.70 -0.75 4.63 4.65 1cwvA1 ASP 590 HB2 0.01 -0.02 0.09 -0.04 2.71 2.74 1cwvA1 ASP 590 HB3 -0.22 0.03 -0.06 -0.04 2.70 2.41 1cwvA1 THR 591 H -0.23 0.66 0.36 -0.55 8.28 8.52 1cwvA1 THR 591 HA -0.18 0.11 0.79 -0.75 4.39 4.35 1cwvA1 THR 591 HB -0.29 -0.06 0.03 -0.04 4.32 3.96 1cwvA1 THR 591 HG23 -0.09 0.01 -0.24 -0.04 1.22 0.86 1cwvA1 HIS 592 H -0.15 0.08 0.18 -0.55 8.41 7.97 1cwvA1 HIS 592 HA -0.06 0.36 1.13 -0.75 4.63 5.30 1cwvA1 HIS 592 HB2 -0.09 -0.06 0.06 -0.04 3.26 3.13 1cwvA1 HIS 592 HB3 -0.04 0.06 -0.09 -0.04 3.20 3.08 1cwvA1 HIS 592 HD2 -0.01 -0.00 -0.16 -0.04 6.97 6.75 1cwvA1 HIS 592 HE1 -0.03 0.05 -0.18 -0.04 7.75 7.54 1cwvA1 PHE 593 H 0.15 0.72 0.28 -0.55 8.34 8.93 1cwvA1 PHE 593 HA 0.00 0.34 0.83 -0.75 4.62 5.04 1cwvA1 PHE 593 HB2 -0.00 0.10 0.08 -0.04 3.15 3.29 1cwvA1 PHE 593 HB3 -0.01 -0.03 -0.20 -0.04 3.06 2.78 1cwvA1 PHE 593 HD2 -0.02 0.15 -0.24 -0.04 7.28 7.12 1cwvA1 PHE 593 HE2 -0.02 0.09 -0.12 -0.04 7.38 7.29 1cwvA1 PHE 593 HZ -0.01 0.12 -0.34 -0.04 7.32 7.05 1cwvA1 VAL 594 H 0.09 0.63 -0.04 -0.55 8.24 8.37 1cwvA1 VAL 594 HA 0.07 0.08 0.97 -0.75 4.13 4.49 1cwvA1 VAL 594 HB 0.02 0.02 -0.01 -0.04 2.12 2.12 1cwvA1 VAL 594 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 1cwvA1 VAL 594 HG23 -0.00 0.03 -0.23 -0.04 0.95 0.71 1cwvA1 LYS 595 H 0.04 0.11 0.17 -0.55 8.42 8.19 1cwvA1 LYS 595 HA 0.03 0.02 0.47 -0.75 4.32 4.09 1cwvA1 LYS 595 HB2 0.03 -0.02 0.15 -0.04 1.87 1.98 1cwvA1 LYS 595 HB3 0.03 -0.01 0.12 -0.04 1.79 1.89 1cwvA1 LYS 595 HG2 0.02 0.18 -0.08 -0.04 1.46 1.54 1cwvA1 LYS 595 HG3 0.02 -0.10 0.10 -0.04 1.46 1.44 1cwvA1 LYS 595 HD2 0.02 -0.00 0.05 -0.04 1.69 1.71 1cwvA1 LYS 595 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1cwvA1 LYS 595 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1cwvA1 LYS 595 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1cwvA1 GLY 596 H 0.03 0.11 0.14 -0.55 8.43 8.16 1cwvA1 GLY 596 HA2 0.03 0.08 0.42 -0.51 4.01 4.03 1cwvA1 GLY 596 HA3 0.04 -0.01 0.29 -0.51 4.01 3.82 1cwvA1 THR 597 H 0.06 0.04 0.17 -0.55 8.28 8.00 1cwvA1 THR 597 HA 0.05 0.20 0.83 -0.75 4.39 4.71 1cwvA1 THR 597 HB 0.06 -0.10 0.19 -0.04 4.32 4.42 1cwvA1 THR 597 HG23 0.06 0.04 -0.11 -0.04 1.22 1.16 1cwvA1 ILE 598 H 0.05 0.18 0.05 -0.55 8.25 7.99 1cwvA1 ILE 598 HA 0.10 0.05 0.31 -0.75 4.18 3.88 1cwvA1 ILE 598 HB -0.02 0.07 -0.08 -0.04 1.89 1.82 1cwvA1 ILE 598 HG12 0.10 -0.05 0.08 -0.04 1.49 1.58 1cwvA1 ILE 598 HG13 0.37 -0.02 -0.10 -0.04 1.21 1.42 1cwvA1 ILE 598 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.79 1cwvA1 ILE 598 HD13 -0.09 0.01 -0.06 -0.04 0.88 0.70 1cwvA1 ALA 599 H 0.19 0.59 0.34 -0.55 8.40 8.97 1cwvA1 ALA 599 HA 0.11 0.14 0.94 -0.75 4.34 4.78 1cwvA1 ALA 599 HB3 0.08 0.03 -0.13 -0.04 1.41 1.35 1cwvA1 ALA 600 H -0.15 0.20 0.10 -0.55 8.40 7.99 1cwvA1 ALA 600 HA -0.45 0.11 0.39 -0.75 4.34 3.63 1cwvA1 ALA 600 HB3 -0.71 0.02 -0.15 -0.04 1.41 0.52 1cwvA1 ASP 601 H -0.06 0.03 -0.12 -0.55 8.40 7.70 1cwvA1 ASP 601 HA -0.04 0.20 0.49 -0.75 4.63 4.53 1cwvA1 ASP 601 HB2 -0.02 0.06 0.11 -0.04 2.71 2.82 1cwvA1 ASP 601 HB3 -0.04 -0.01 0.07 -0.04 2.70 2.68 1cwvA1 LYS 602 H 0.05 0.10 -0.61 -0.55 8.42 7.40 1cwvA1 LYS 602 HA 0.03 0.21 0.83 -0.75 4.32 4.64 1cwvA1 LYS 602 HB2 0.07 -0.08 -0.08 -0.04 1.87 1.73 1cwvA1 LYS 602 HB3 0.06 -0.01 0.01 -0.04 1.79 1.81 1cwvA1 LYS 602 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 1cwvA1 LYS 602 HG3 0.02 0.02 -0.15 -0.04 1.46 1.31 1cwvA1 LYS 602 HD2 0.04 -0.14 -0.06 -0.04 1.69 1.49 1cwvA1 LYS 602 HD3 0.04 0.08 -0.05 -0.04 1.68 1.71 1cwvA1 LYS 602 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1cwvA1 LYS 602 HE3 0.02 -0.06 -0.00 -0.04 2.99 2.90 1cwvA1 SER 603 H 0.09 0.17 -0.24 -0.55 8.46 7.93 1cwvA1 SER 603 HA 0.12 0.20 0.91 -0.75 4.49 4.96 1cwvA1 SER 603 HB2 0.32 -0.01 0.11 -0.04 3.95 4.33 1cwvA1 SER 603 HB3 0.25 0.05 0.20 -0.04 3.93 4.39 1cwvA1 THR 604 H 0.11 0.37 0.35 -0.55 8.28 8.56 1cwvA1 THR 604 HA 0.05 0.24 0.87 -0.75 4.39 4.79 1cwvA1 THR 604 HB 0.03 0.02 0.07 -0.04 4.32 4.40 1cwvA1 THR 604 HG23 0.04 0.04 -0.24 -0.04 1.22 1.02 1cwvA1 LEU 605 H 0.02 0.35 0.20 -0.55 8.37 8.39 1cwvA1 LEU 605 HA 0.00 0.27 0.95 -0.75 4.35 4.81 1cwvA1 LEU 605 HB2 0.02 -0.08 -0.25 -0.04 1.64 1.29 1cwvA1 LEU 605 HB3 -0.03 0.17 -0.04 -0.04 1.64 1.70 1cwvA1 LEU 605 HG -0.07 -0.07 -0.19 -0.04 1.64 1.26 1cwvA1 LEU 605 HD13 -0.12 0.01 -0.22 -0.04 0.93 0.56 1cwvA1 LEU 605 HD23 -0.30 -0.02 -0.18 -0.04 0.89 0.35 1cwvA1 ALA 606 H -0.04 0.51 0.32 -0.55 8.40 8.65 1cwvA1 ALA 606 HA -0.03 0.15 0.77 -0.75 4.34 4.48 1cwvA1 ALA 606 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 1cwvA1 ALA 607 H -0.03 0.24 0.16 -0.55 8.40 8.21 1cwvA1 ALA 607 HA -0.04 0.20 0.79 -0.75 4.34 4.54 1cwvA1 ALA 607 HB3 -0.06 0.02 -0.09 -0.04 1.41 1.24 1cwvA1 VAL 608 H -0.01 0.47 0.09 -0.55 8.24 8.24 1cwvA1 VAL 608 HA -0.03 -0.04 0.70 -0.75 4.13 4.02 1cwvA1 VAL 608 HB -0.01 -0.02 0.08 -0.04 2.12 2.13 1cwvA1 VAL 608 HG13 -0.01 0.01 -0.30 -0.04 0.97 0.63 1cwvA1 VAL 608 HG23 0.00 0.03 0.04 -0.04 0.95 0.99 1cwvA1 PRO 609 HA -0.03 0.11 0.43 -0.51 4.44 4.44 1cwvA1 PRO 609 HB2 -0.04 -0.07 0.12 -0.04 2.28 2.25 1cwvA1 PRO 609 HB3 -0.02 0.04 0.16 -0.04 2.02 2.16 1cwvA1 PRO 609 HG2 -0.03 0.12 -0.00 -0.04 2.03 2.07 1cwvA1 PRO 609 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 1cwvA1 PRO 609 HD2 -0.01 0.16 0.36 -0.04 3.68 4.14 1cwvA1 PRO 609 HD3 -0.00 0.12 0.28 -0.04 3.65 4.00 1cwvA1 THR 610 H -0.05 0.13 0.16 -0.55 8.28 7.97 1cwvA1 THR 610 HA -0.09 0.22 0.66 -0.75 4.39 4.42 1cwvA1 THR 610 HB -0.06 -0.02 0.18 -0.04 4.32 4.38 1cwvA1 THR 610 HG23 -0.04 0.03 0.13 -0.04 1.22 1.30 1cwvA1 SER 611 H -0.08 0.10 -0.17 -0.55 8.46 7.76 1cwvA1 SER 611 HA -0.15 0.25 0.94 -0.75 4.49 4.77 1cwvA1 SER 611 HB2 -0.05 -0.08 0.06 -0.04 3.95 3.84 1cwvA1 SER 611 HB3 -0.06 0.03 -0.06 -0.04 3.93 3.81 1cwvA1 ILE 612 H -0.23 0.81 0.24 -0.55 8.25 8.52 1cwvA1 ILE 612 HA -0.04 0.15 0.91 -0.75 4.18 4.45 1cwvA1 ILE 612 HB -0.30 0.01 -0.19 -0.04 1.89 1.37 1cwvA1 ILE 612 HG12 -0.21 -0.15 -0.78 -0.04 1.49 0.31 1cwvA1 ILE 612 HG13 -0.18 0.02 -0.30 -0.04 1.21 0.71 1cwvA1 ILE 612 HG23 0.13 0.07 -0.21 -0.04 0.93 0.88 1cwvA1 ILE 612 HD13 -0.02 0.02 -0.35 -0.04 0.88 0.49 1cwvA1 ILE 613 H 0.05 0.12 0.11 -0.55 8.25 7.98 1cwvA1 ILE 613 HA 0.06 0.23 0.45 -0.75 4.18 4.17 1cwvA1 ILE 613 HB 0.06 -0.06 0.17 -0.04 1.89 2.02 1cwvA1 ILE 613 HG12 0.04 0.05 -0.33 -0.04 1.49 1.21 1cwvA1 ILE 613 HG13 0.03 0.01 -0.16 -0.04 1.21 1.05 1cwvA1 ILE 613 HG23 0.09 -0.04 -0.22 -0.04 0.93 0.72 1cwvA1 ILE 613 HD13 0.03 -0.00 0.02 -0.04 0.88 0.88 1cwvA1 ALA 614 H 0.09 1.15 0.22 -0.55 8.40 9.32 1cwvA1 ALA 614 HA 0.20 0.08 0.31 -0.75 4.34 4.18 1cwvA1 ALA 614 HB3 -0.01 -0.04 -0.34 -0.04 1.41 0.98 1cwvA1 ASP 615 H 0.14 1.10 0.38 -0.55 8.40 9.48 1cwvA1 ASP 615 HA 0.09 0.07 0.45 -0.75 4.63 4.49 1cwvA1 ASP 615 HB2 0.08 0.05 0.10 -0.04 2.71 2.90 1cwvA1 ASP 615 HB3 0.08 -0.24 0.32 -0.04 2.70 2.82 1cwvA1 GLY 616 H 0.07 0.25 0.07 -0.55 8.43 8.27 1cwvA1 GLY 616 HA2 -0.00 -0.12 -0.00 -0.51 4.01 3.37 1cwvA1 GLY 616 HA3 0.02 0.20 0.58 -0.51 4.01 4.29 1cwvA1 LEU 617 H 0.06 -0.18 -0.28 -0.55 8.37 7.42 1cwvA1 LEU 617 HA 0.04 0.23 0.79 -0.75 4.35 4.65 1cwvA1 LEU 617 HB2 0.04 -0.09 0.00 -0.04 1.64 1.55 1cwvA1 LEU 617 HB3 0.03 -0.00 -0.08 -0.04 1.64 1.55 1cwvA1 LEU 617 HG 0.02 0.08 -0.24 -0.04 1.64 1.46 1cwvA1 LEU 617 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1cwvA1 LEU 617 HD23 0.02 0.09 -0.09 -0.04 0.89 0.86 1cwvA1 MET 618 H 0.07 -0.04 0.16 -0.55 8.47 8.12 1cwvA1 MET 618 HA 0.05 0.05 0.44 -0.75 4.52 4.31 1cwvA1 MET 618 HB2 0.06 -0.04 0.22 -0.04 2.15 2.36 1cwvA1 MET 618 HB3 0.09 0.06 0.21 -0.04 2.03 2.35 1cwvA1 MET 618 HG2 0.04 0.11 -0.03 -0.04 2.63 2.70 1cwvA1 MET 618 HG3 0.04 0.03 0.12 -0.04 2.56 2.70 1cwvA1 MET 618 HE3 0.00 0.06 0.08 -0.04 2.10 2.21 1cwvA1 ALA 619 H 0.05 0.14 0.23 -0.55 8.40 8.28 1cwvA1 ALA 619 HA 0.13 0.33 1.07 -0.75 4.34 5.12 1cwvA1 ALA 619 HB3 0.08 -0.02 -0.15 -0.04 1.41 1.28 1cwvA1 SER 620 H 0.10 0.60 0.30 -0.55 8.46 8.92 1cwvA1 SER 620 HA 0.00 0.20 0.56 -0.75 4.49 4.50 1cwvA1 SER 620 HB2 -0.08 -0.02 -0.09 -0.04 3.95 3.71 1cwvA1 SER 620 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 1cwvA1 THR 621 H 0.02 0.81 0.24 -0.55 8.28 8.80 1cwvA1 THR 621 HA 0.07 0.18 0.95 -0.75 4.39 4.84 1cwvA1 THR 621 HB 0.04 0.03 0.21 -0.04 4.32 4.56 1cwvA1 THR 621 HG23 0.09 -0.02 -0.20 -0.04 1.22 1.05 1cwvA1 ILE 622 H 0.09 0.61 0.30 -0.55 8.25 8.70 1cwvA1 ILE 622 HA -0.04 0.27 0.89 -0.75 4.18 4.54 1cwvA1 ILE 622 HB -0.05 -0.07 0.11 -0.04 1.89 1.84 1cwvA1 ILE 622 HG12 0.06 0.15 0.01 -0.04 1.49 1.66 1cwvA1 ILE 622 HG13 -0.02 -0.05 -0.12 -0.04 1.21 0.99 1cwvA1 ILE 622 HG23 -0.46 -0.01 -0.19 -0.04 0.93 0.23 1cwvA1 ILE 622 HD13 -0.03 -0.02 -0.25 -0.04 0.88 0.54 1cwvA1 THR 623 H -0.02 0.65 0.36 -0.55 8.28 8.72 1cwvA1 THR 623 HA 0.21 0.37 1.25 -0.75 4.39 5.46 1cwvA1 THR 623 HB 0.05 -0.04 0.06 -0.04 4.32 4.35 1cwvA1 THR 623 HG23 0.11 -0.01 -0.24 -0.04 1.22 1.03 1cwvA1 LEU 624 H 0.34 0.60 0.37 -0.55 8.37 9.14 1cwvA1 LEU 624 HA 0.11 0.36 1.17 -0.75 4.35 5.23 1cwvA1 LEU 624 HB2 0.20 0.01 -0.02 -0.04 1.64 1.79 1cwvA1 LEU 624 HB3 0.50 -0.05 0.11 -0.04 1.64 2.16 1cwvA1 LEU 624 HG 0.18 -0.03 -0.63 -0.04 1.64 1.11 1cwvA1 LEU 624 HD13 0.15 0.06 -0.13 -0.04 0.93 0.98 1cwvA1 LEU 624 HD23 -0.07 -0.03 -0.12 -0.04 0.89 0.62 1cwvA1 GLU 625 H 0.12 0.82 0.29 -0.55 8.60 9.29 1cwvA1 GLU 625 HA 0.15 0.14 0.87 -0.75 4.29 4.69 1cwvA1 GLU 625 HB2 0.08 -0.10 0.25 -0.04 2.09 2.28 1cwvA1 GLU 625 HB3 0.08 0.06 0.01 -0.04 1.99 2.10 1cwvA1 GLU 625 HG2 0.08 -0.01 -0.22 -0.04 2.34 2.14 1cwvA1 GLU 625 HG3 0.06 0.01 -0.16 -0.04 2.34 2.22 1cwvA1 LEU 626 H 0.23 0.59 0.23 -0.55 8.37 8.87 1cwvA1 LEU 626 HA 0.07 0.03 0.68 -0.75 4.35 4.37 1cwvA1 LEU 626 HB2 -0.01 -0.06 0.02 -0.04 1.64 1.55 1cwvA1 LEU 626 HB3 0.24 0.11 0.25 -0.04 1.64 2.20 1cwvA1 LEU 626 HG -0.05 -0.04 -0.20 -0.04 1.64 1.32 1cwvA1 LEU 626 HD13 -0.44 -0.01 -0.07 -0.04 0.93 0.38 1cwvA1 LEU 626 HD23 -0.26 0.01 -0.09 -0.04 0.89 0.51 1cwvA1 LYS 627 H 0.12 0.21 0.22 -0.55 8.42 8.42 1cwvA1 LYS 627 HA 0.08 0.29 0.88 -0.75 4.32 4.82 1cwvA1 LYS 627 HB2 0.10 0.13 -0.18 -0.04 1.87 1.88 1cwvA1 LYS 627 HB3 0.08 -0.04 -0.13 -0.04 1.79 1.66 1cwvA1 LYS 627 HG2 0.07 -0.02 -0.42 -0.04 1.46 1.05 1cwvA1 LYS 627 HG3 0.08 -0.10 -0.42 -0.04 1.46 0.98 1cwvA1 LYS 627 HD2 0.06 0.34 0.05 -0.04 1.69 2.09 1cwvA1 LYS 627 HD3 0.05 0.01 -0.05 -0.04 1.68 1.65 1cwvA1 LYS 627 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1cwvA1 LYS 627 HE3 0.04 0.03 -0.05 -0.04 2.99 2.97 1cwvA1 ASP 628 H 0.09 0.44 0.13 -0.55 8.40 8.52 1cwvA1 ASP 628 HA 0.11 0.05 0.89 -0.75 4.63 4.92 1cwvA1 ASP 628 HB2 0.08 -0.15 -0.07 -0.04 2.71 2.53 1cwvA1 ASP 628 HB3 0.07 0.09 -0.27 -0.04 2.70 2.55 1cwvA1 THR 629 H 0.10 0.33 0.22 -0.55 8.28 8.39 1cwvA1 THR 629 HA 0.08 0.10 0.43 -0.75 4.39 4.24 1cwvA1 THR 629 HB 0.09 -0.11 0.24 -0.04 4.32 4.49 1cwvA1 THR 629 HG23 0.12 0.01 -0.15 -0.04 1.22 1.17 1cwvA1 TYR 630 H 0.21 -0.03 -0.10 -0.55 8.29 7.82 1cwvA1 TYR 630 HA 0.03 0.18 0.55 -0.75 4.56 4.56 1cwvA1 TYR 630 HB2 0.04 -0.07 0.10 -0.04 3.06 3.09 1cwvA1 TYR 630 HB3 0.03 -0.04 -0.05 -0.04 2.98 2.88 1cwvA1 TYR 630 HD2 0.03 -0.01 -0.01 -0.04 7.15 7.11 1cwvA1 TYR 630 HE2 0.03 0.00 0.02 -0.04 6.85 6.86 1cwvA1 GLY 631 H 0.11 0.14 -0.57 -0.55 8.43 7.56 1cwvA1 GLY 631 HA2 0.05 0.13 0.23 -0.51 4.01 3.92 1cwvA1 GLY 631 HA3 0.01 0.18 0.66 -0.51 4.01 4.35 1cwvA1 ASP 632 H 0.13 -0.18 -0.10 -0.55 8.40 7.71 1cwvA1 ASP 632 HA 0.08 0.28 0.71 -0.75 4.63 4.95 1cwvA1 ASP 632 HB2 0.10 -0.18 -0.01 -0.04 2.71 2.58 1cwvA1 ASP 632 HB3 0.07 0.19 0.04 -0.04 2.70 2.96 1cwvA1 PRO 633 HA 0.07 0.29 0.63 -0.51 4.44 4.93 1cwvA1 PRO 633 HB2 0.04 -0.01 -0.11 -0.04 2.28 2.16 1cwvA1 PRO 633 HB3 0.05 0.06 0.14 -0.04 2.02 2.22 1cwvA1 PRO 633 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 1cwvA1 PRO 633 HG3 0.03 0.08 0.10 -0.04 2.03 2.19 1cwvA1 PRO 633 HD2 0.05 0.04 0.23 -0.04 3.68 3.96 1cwvA1 PRO 633 HD3 0.05 0.20 0.22 -0.04 3.65 4.08 1cwvA1 GLN 634 H 0.09 0.61 0.25 -0.55 8.47 8.88 1cwvA1 GLN 634 HA 0.05 0.16 0.90 -0.75 4.36 4.71 1cwvA1 GLN 634 HB2 0.05 -0.01 -0.02 -0.04 2.15 2.13 1cwvA1 GLN 634 HB3 0.04 0.02 -0.07 -0.04 2.02 1.97 1cwvA1 GLN 634 HG2 0.05 0.07 -0.46 -0.04 2.40 2.02 1cwvA1 GLN 634 HG3 0.03 -0.10 -0.28 -0.04 2.39 2.00 1cwvA1 GLN 634 HE21 0.03 -0.14 -0.00 -0.04 6.97 6.82 1cwvA1 GLN 634 HE22 0.05 -0.13 -0.16 -0.04 7.69 7.41 1cwvA1 ALA 635 H 0.04 0.22 0.02 -0.55 8.40 8.14 1cwvA1 ALA 635 HA 0.07 0.09 0.77 -0.75 4.34 4.52 1cwvA1 ALA 635 HB3 -0.02 -0.00 -0.06 -0.04 1.41 1.28 1cwvA1 GLY 636 H 0.02 0.06 0.14 -0.55 8.43 8.10 1cwvA1 GLY 636 HA2 0.04 0.03 0.35 -0.51 4.01 3.92 1cwvA1 GLY 636 HA3 0.03 0.08 0.32 -0.51 4.01 3.93 1cwvA1 ALA 637 H 0.22 -0.01 -0.65 -0.55 8.40 7.42 1cwvA1 ALA 637 HA -0.01 0.12 0.48 -0.75 4.34 4.17 1cwvA1 ALA 637 HB3 -0.12 0.01 -0.11 -0.04 1.41 1.14 1cwvA1 ASN 638 H -0.07 0.14 0.11 -0.55 8.53 8.16 1cwvA1 ASN 638 HA -0.06 0.18 0.72 -0.75 4.76 4.84 1cwvA1 ASN 638 HB2 -0.04 0.09 0.11 -0.04 2.88 3.00 1cwvA1 ASN 638 HB3 -0.05 -0.05 0.26 -0.04 2.79 2.91 1cwvA1 ASN 638 HD21 -0.05 0.00 -0.15 -0.04 7.03 6.79 1cwvA1 ASN 638 HD22 -0.07 0.11 -0.08 -0.04 7.74 7.66 1cwvA1 VAL 639 H -0.17 0.29 0.11 -0.55 8.24 7.92 1cwvA1 VAL 639 HA -0.21 0.28 1.10 -0.75 4.13 4.54 1cwvA1 VAL 639 HB -0.48 -0.02 -0.06 -0.04 2.12 1.53 1cwvA1 VAL 639 HG13 -0.32 0.00 -0.16 -0.04 0.97 0.45 1cwvA1 VAL 639 HG23 -0.87 0.01 -0.26 -0.04 0.95 -0.21 1cwvA1 ALA 640 H -0.12 0.57 0.35 -0.55 8.40 8.65 1cwvA1 ALA 640 HA -0.21 0.11 0.77 -0.75 4.34 4.26 1cwvA1 ALA 640 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.28 1cwvA1 PHE 641 H -0.03 0.20 0.13 -0.55 8.34 8.09 1cwvA1 PHE 641 HA 0.02 0.29 0.98 -0.75 4.62 5.16 1cwvA1 PHE 641 HB2 0.03 -0.01 -0.00 -0.04 3.15 3.13 1cwvA1 PHE 641 HB3 0.03 0.02 -0.08 -0.04 3.06 3.00 1cwvA1 PHE 641 HD2 0.03 0.08 -0.19 -0.04 7.28 7.15 1cwvA1 PHE 641 HE2 0.03 0.05 -0.19 -0.04 7.38 7.23 1cwvA1 PHE 641 HZ 0.09 0.00 -0.18 -0.04 7.32 7.19 1cwvA1 ASP 642 H 0.15 0.64 0.31 -0.55 8.40 8.96 1cwvA1 ASP 642 HA 0.09 0.16 0.92 -0.75 4.63 5.04 1cwvA1 ASP 642 HB2 0.07 -0.01 -0.05 -0.04 2.71 2.68 1cwvA1 ASP 642 HB3 0.05 0.03 -0.12 -0.04 2.70 2.62 1cwvA1 THR 643 H 0.06 0.23 0.11 -0.55 8.28 8.14 1cwvA1 THR 643 HA 0.05 0.44 1.08 -0.75 4.39 5.20 1cwvA1 THR 643 HB 0.08 -0.03 -0.20 -0.04 4.32 4.13 1cwvA1 THR 643 HG23 0.05 -0.02 -0.27 -0.04 1.22 0.95 1cwvA1 THR 644 H 0.04 0.23 0.28 -0.55 8.28 8.28 1cwvA1 THR 644 HA 0.03 0.10 0.49 -0.75 4.39 4.26 1cwvA1 THR 644 HB 0.02 0.03 0.14 -0.04 4.32 4.48 1cwvA1 THR 644 HG23 0.02 0.05 0.09 -0.04 1.22 1.35 1cwvA1 LEU 645 H 0.05 0.05 -0.22 -0.55 8.37 7.70 1cwvA1 LEU 645 HA -0.01 0.16 0.67 -0.75 4.35 4.42 1cwvA1 LEU 645 HB2 0.02 0.11 -0.12 -0.04 1.64 1.61 1cwvA1 LEU 645 HB3 0.07 -0.07 -0.22 -0.04 1.64 1.39 1cwvA1 LEU 645 HG -0.11 -0.01 -0.55 -0.04 1.64 0.94 1cwvA1 LEU 645 HD13 -0.09 -0.06 -0.07 -0.04 0.93 0.67 1cwvA1 LEU 645 HD23 0.12 0.01 -0.53 -0.04 0.89 0.45 1cwvA1 GLY 646 H -0.08 0.11 0.10 -0.55 8.43 8.01 1cwvA1 GLY 646 HA2 -0.23 -0.09 0.39 -0.51 4.01 3.57 1cwvA1 GLY 646 HA3 -0.21 0.26 0.75 -0.51 4.01 4.29 1cwvA1 ASN 647 H -0.08 0.56 0.19 -0.55 8.53 8.66 1cwvA1 ASN 647 HA -0.00 0.16 0.92 -0.75 4.76 5.08 1cwvA1 ASN 647 HB2 -0.03 -0.09 -0.07 -0.04 2.88 2.64 1cwvA1 ASN 647 HB3 -0.00 -0.03 0.06 -0.04 2.79 2.78 1cwvA1 ASN 647 HD21 -0.00 0.00 -0.03 -0.04 7.03 6.96 1cwvA1 ASN 647 HD22 -0.01 -0.06 -0.06 -0.04 7.74 7.57 1cwvA1 MET 648 H 0.04 0.14 0.07 -0.55 8.47 8.17 1cwvA1 MET 648 HA 0.09 0.05 0.55 -0.75 4.52 4.45 1cwvA1 MET 648 HB2 0.09 -0.08 0.02 -0.04 2.15 2.14 1cwvA1 MET 648 HB3 0.07 0.03 0.09 -0.04 2.03 2.18 1cwvA1 MET 648 HG2 0.18 0.01 -0.09 -0.04 2.63 2.69 1cwvA1 MET 648 HG3 0.14 0.15 -0.12 -0.04 2.56 2.69 1cwvA1 MET 648 HE3 0.18 0.04 -0.39 -0.04 2.10 1.89 1cwvA1 GLY 649 H 0.09 0.48 0.24 -0.55 8.43 8.69 1cwvA1 GLY 649 HA2 0.04 0.06 0.54 -0.51 4.01 4.14 1cwvA1 GLY 649 HA3 0.05 0.01 0.47 -0.51 4.01 4.03 1cwvA1 VAL 650 H 0.02 0.09 0.19 -0.55 8.24 8.00 1cwvA1 VAL 650 HA -0.01 0.13 0.73 -0.75 4.13 4.22 1cwvA1 VAL 650 HB 0.00 -0.04 0.15 -0.04 2.12 2.20 1cwvA1 VAL 650 HG13 -0.02 0.02 -0.21 -0.04 0.97 0.72 1cwvA1 VAL 650 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 1cwvA1 ILE 651 H -0.07 0.12 0.20 -0.55 8.25 7.95 1cwvA1 ILE 651 HA -0.10 0.28 0.60 -0.75 4.18 4.21 1cwvA1 ILE 651 HB -0.13 -0.02 0.14 -0.04 1.89 1.84 1cwvA1 ILE 651 HG12 -0.13 -0.04 0.20 -0.04 1.49 1.48 1cwvA1 ILE 651 HG13 -0.23 0.17 0.15 -0.04 1.21 1.25 1cwvA1 ILE 651 HG23 -0.35 -0.02 -0.21 -0.04 0.93 0.31 1cwvA1 ILE 651 HD13 -0.46 -0.02 -0.11 -0.04 0.88 0.24 1cwvA1 THR 652 H -0.08 0.75 0.43 -0.55 8.28 8.83 1cwvA1 THR 652 HA -0.12 0.16 1.07 -0.75 4.39 4.75 1cwvA1 THR 652 HB -0.14 0.01 0.03 -0.04 4.32 4.17 1cwvA1 THR 652 HG23 -0.03 0.07 -0.05 -0.04 1.22 1.17 1cwvA1 ASP 653 H -0.14 0.23 0.18 -0.55 8.40 8.12 1cwvA1 ASP 653 HA -0.53 0.11 0.74 -0.75 4.63 4.20 1cwvA1 ASP 653 HB2 0.01 0.11 0.15 -0.04 2.71 2.94 1cwvA1 ASP 653 HB3 -0.10 0.06 0.28 -0.04 2.70 2.90 1cwvA1 HIS 654 H -0.45 0.60 0.40 -0.55 8.41 8.41 1cwvA1 HIS 654 HA -0.09 0.17 0.55 -0.75 4.63 4.50 1cwvA1 HIS 654 HB2 -0.14 -0.03 0.18 -0.04 3.26 3.23 1cwvA1 HIS 654 HB3 -0.07 0.02 0.19 -0.04 3.20 3.29 1cwvA1 HIS 654 HD2 -0.05 -0.04 -0.33 -0.04 6.97 6.50 1cwvA1 HIS 654 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.65 1cwvA1 ASN 655 H -0.19 0.06 -0.67 -0.55 8.53 7.19 1cwvA1 ASN 655 HA -0.10 -0.13 0.31 -0.75 4.76 4.09 1cwvA1 ASN 655 HB2 -0.03 0.13 -0.20 -0.04 2.88 2.73 1cwvA1 ASN 655 HB3 -0.03 0.02 0.20 -0.04 2.79 2.94 1cwvA1 ASN 655 HD21 -0.04 0.03 0.06 -0.04 7.03 7.05 1cwvA1 ASN 655 HD22 -0.04 -0.07 0.08 -0.04 7.74 7.67 1cwvA1 ASP 656 H -0.09 -0.18 -0.48 -0.55 8.40 7.11 1cwvA1 ASP 656 HA -0.02 0.24 0.86 -0.75 4.63 4.97 1cwvA1 ASP 656 HB2 -0.01 0.01 0.13 -0.04 2.71 2.79 1cwvA1 ASP 656 HB3 -0.01 0.13 -0.02 -0.04 2.70 2.76 1cwvA1 GLY 657 H -0.12 -0.12 -0.02 -0.55 8.43 7.62 1cwvA1 GLY 657 HA2 0.06 0.12 0.05 -0.51 4.01 3.72 1cwvA1 GLY 657 HA3 0.04 0.26 0.80 -0.51 4.01 4.60 1cwvA1 THR 658 H -0.08 -0.04 0.01 -0.55 8.28 7.62 1cwvA1 THR 658 HA 0.19 0.42 1.26 -0.75 4.39 5.51 1cwvA1 THR 658 HB 0.14 0.09 0.02 -0.04 4.32 4.52 1cwvA1 THR 658 HG23 0.04 0.01 -0.18 -0.04 1.22 1.05 1cwvA1 TYR 659 H 0.39 0.62 0.41 -0.55 8.29 9.16 1cwvA1 TYR 659 HA -0.06 0.23 1.02 -0.75 4.56 4.99 1cwvA1 TYR 659 HB2 0.08 -0.02 0.03 -0.04 3.06 3.11 1cwvA1 TYR 659 HB3 -0.15 0.02 -0.06 -0.04 2.98 2.75 1cwvA1 TYR 659 HD2 -0.04 0.09 -0.12 -0.04 7.15 7.03 1cwvA1 TYR 659 HE2 -0.05 0.16 -0.05 -0.04 6.85 6.87 1cwvA1 SER 660 H -0.01 0.40 0.33 -0.55 8.46 8.64 1cwvA1 SER 660 HA 0.39 0.47 1.09 -0.75 4.49 5.68 1cwvA1 SER 660 HB2 0.46 -0.03 0.01 -0.04 3.95 4.35 1cwvA1 SER 660 HB3 0.21 -0.00 -0.06 -0.04 3.93 4.04 1cwvA1 ALA 661 H 0.27 0.45 0.27 -0.55 8.40 8.84 1cwvA1 ALA 661 HA 0.10 0.24 0.56 -0.75 4.34 4.49 1cwvA1 ALA 661 HB3 0.21 -0.01 -0.27 -0.04 1.41 1.29 1cwvA1 PRO 662 HA 0.09 0.25 0.72 -0.51 4.44 5.00 1cwvA1 PRO 662 HB2 0.07 0.06 -0.05 -0.04 2.28 2.32 1cwvA1 PRO 662 HB3 0.07 0.02 0.03 -0.04 2.02 2.10 1cwvA1 PRO 662 HG2 0.06 0.01 0.15 -0.04 2.03 2.20 1cwvA1 PRO 662 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 1cwvA1 PRO 662 HD2 0.07 -0.03 0.24 -0.04 3.68 3.92 1cwvA1 PRO 662 HD3 0.07 0.19 0.20 -0.04 3.65 4.07 1cwvA1 LEU 663 H 0.11 0.57 0.32 -0.55 8.37 8.82 1cwvA1 LEU 663 HA 0.11 0.28 0.99 -0.75 4.35 4.99 1cwvA1 LEU 663 HB2 0.13 -0.03 -0.12 -0.04 1.64 1.59 1cwvA1 LEU 663 HB3 0.14 0.03 0.11 -0.04 1.64 1.88 1cwvA1 LEU 663 HG 0.57 -0.03 -0.36 -0.04 1.64 1.78 1cwvA1 LEU 663 HD13 0.12 0.04 -0.15 -0.04 0.93 0.89 1cwvA1 LEU 663 HD23 0.18 -0.02 -0.17 -0.04 0.89 0.85 1cwvA1 THR 664 H 0.07 0.39 0.18 -0.55 8.28 8.37 1cwvA1 THR 664 HA 0.27 0.31 0.94 -0.75 4.39 5.16 1cwvA1 THR 664 HB 0.06 -0.18 -0.18 -0.04 4.32 3.98 1cwvA1 THR 664 HG23 0.07 0.05 -0.42 -0.04 1.22 0.88 1cwvA1 SER 665 H -0.05 0.18 0.12 -0.55 8.46 8.16 1cwvA1 SER 665 HA -0.27 0.02 0.50 -0.75 4.49 3.98 1cwvA1 SER 665 HB2 -1.48 0.15 -0.21 -0.04 3.95 2.36 1cwvA1 SER 665 HB3 -1.58 0.04 -0.16 -0.04 3.93 2.19 1cwvA1 THR 666 H -0.10 0.14 0.12 -0.55 8.28 7.89 1cwvA1 THR 666 HA 0.06 0.29 0.53 -0.75 4.39 4.52 1cwvA1 THR 666 HB 0.01 0.09 0.08 -0.04 4.32 4.46 1cwvA1 THR 666 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.08 1cwvA1 THR 667 H -0.09 -0.08 -0.02 -0.55 8.28 7.54 1cwvA1 THR 667 HA 0.12 0.20 0.81 -0.75 4.39 4.76 1cwvA1 THR 667 HB -0.06 -0.14 0.06 -0.04 4.32 4.14 1cwvA1 THR 667 HG23 -0.01 -0.02 -0.16 -0.04 1.22 0.99 1cwvA1 LEU 668 H -0.00 0.11 0.13 -0.55 8.37 8.06 1cwvA1 LEU 668 HA -0.05 0.23 0.58 -0.75 4.35 4.35 1cwvA1 LEU 668 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.65 1cwvA1 LEU 668 HB3 -0.03 0.02 0.07 -0.04 1.64 1.66 1cwvA1 LEU 668 HG -0.52 -0.01 -0.04 -0.04 1.64 1.03 1cwvA1 LEU 668 HD13 0.03 0.00 0.05 -0.04 0.93 0.97 1cwvA1 LEU 668 HD23 -0.29 0.01 -0.17 -0.04 0.89 0.40 1cwvA1 GLY 669 H 0.08 0.57 0.34 -0.55 8.43 8.87 1cwvA1 GLY 669 HA2 0.05 -0.01 0.31 -0.51 4.01 3.85 1cwvA1 GLY 669 HA3 0.06 0.21 0.83 -0.51 4.01 4.60 1cwvA1 VAL 670 H 0.06 0.19 0.15 -0.55 8.24 8.10 1cwvA1 VAL 670 HA 0.06 0.21 0.98 -0.75 4.13 4.64 1cwvA1 VAL 670 HB 0.03 -0.00 0.07 -0.04 2.12 2.18 1cwvA1 VAL 670 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 1cwvA1 VAL 670 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 1cwvA1 ALA 671 H 0.09 0.54 0.25 -0.55 8.40 8.73 1cwvA1 ALA 671 HA 0.10 0.12 0.95 -0.75 4.34 4.76 1cwvA1 ALA 671 HB3 0.26 0.01 0.00 -0.04 1.41 1.64 1cwvA1 THR 672 H 0.05 0.04 0.23 -0.55 8.28 8.05 1cwvA1 THR 672 HA 0.01 0.37 1.04 -0.75 4.39 5.05 1cwvA1 THR 672 HB 0.02 -0.07 0.15 -0.04 4.32 4.38 1cwvA1 THR 672 HG23 0.00 0.02 -0.15 -0.04 1.22 1.05 1cwvA1 VAL 673 H -0.01 0.68 0.30 -0.55 8.24 8.65 1cwvA1 VAL 673 HA 0.01 0.48 1.08 -0.75 4.13 4.95 1cwvA1 VAL 673 HB -0.07 -0.01 0.04 -0.04 2.12 2.03 1cwvA1 VAL 673 HG13 -0.19 -0.02 -0.22 -0.04 0.97 0.50 1cwvA1 VAL 673 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.67 1cwvA1 THR 674 H 0.03 0.58 0.42 -0.55 8.28 8.76 1cwvA1 THR 674 HA 0.01 0.20 0.84 -0.75 4.39 4.68 1cwvA1 THR 674 HB 0.04 0.03 0.08 -0.04 4.32 4.43 1cwvA1 THR 674 HG23 0.01 -0.00 -0.21 -0.04 1.22 0.98 1cwvA1 VAL 675 H 0.09 0.26 0.20 -0.55 8.24 8.25 1cwvA1 VAL 675 HA 0.24 0.34 1.25 -0.75 4.13 5.21 1cwvA1 VAL 675 HB 0.28 0.03 0.05 -0.04 2.12 2.44 1cwvA1 VAL 675 HG13 0.21 -0.01 -0.05 -0.04 0.97 1.09 1cwvA1 VAL 675 HG23 0.11 0.02 -0.19 -0.04 0.95 0.85 1cwvA1 LYS 676 H 0.11 0.48 0.29 -0.55 8.42 8.74 1cwvA1 LYS 676 HA 0.09 0.21 0.69 -0.75 4.32 4.56 1cwvA1 LYS 676 HB2 0.04 -0.00 -0.11 -0.04 1.87 1.76 1cwvA1 LYS 676 HB3 0.02 -0.07 -0.36 -0.04 1.79 1.35 1cwvA1 LYS 676 HG2 0.07 0.07 -0.20 -0.04 1.46 1.36 1cwvA1 LYS 676 HG3 0.06 -0.02 -0.43 -0.04 1.46 1.03 1cwvA1 LYS 676 HD2 0.03 -0.00 -0.32 -0.04 1.69 1.35 1cwvA1 LYS 676 HD3 0.03 -0.04 -0.34 -0.04 1.68 1.29 1cwvA1 LYS 676 HE2 0.03 -0.02 -0.11 -0.04 2.99 2.85 1cwvA1 LYS 676 HE3 0.04 -0.02 -0.20 -0.04 2.99 2.77 1cwvA1 VAL 677 H 0.04 0.68 0.13 -0.55 8.24 8.55 1cwvA1 VAL 677 HA -0.12 0.32 1.07 -0.75 4.13 4.65 1cwvA1 VAL 677 HB -0.17 -0.01 -0.04 -0.04 2.12 1.86 1cwvA1 VAL 677 HG13 -0.41 -0.02 -0.20 -0.04 0.97 0.30 1cwvA1 VAL 677 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.88 1cwvA1 ASP 678 H -0.07 0.69 0.28 -0.55 8.40 8.75 1cwvA1 ASP 678 HA -0.03 0.02 0.37 -0.75 4.63 4.24 1cwvA1 ASP 678 HB2 -0.01 0.23 0.07 -0.04 2.71 2.96 1cwvA1 ASP 678 HB3 -0.01 0.00 0.24 -0.04 2.70 2.90 1cwvA1 GLY 679 H -0.02 0.11 -0.26 -0.55 8.43 7.72 1cwvA1 GLY 679 HA2 -0.00 0.00 0.19 -0.51 4.01 3.69 1cwvA1 GLY 679 HA3 -0.00 0.08 0.30 -0.51 4.01 3.89 1cwvA1 ALA 680 H 0.01 0.39 -0.94 -0.55 8.40 7.32 1cwvA1 ALA 680 HA 0.03 0.16 0.88 -0.75 4.34 4.65 1cwvA1 ALA 680 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 1cwvA1 ALA 681 H 0.04 0.12 0.14 -0.55 8.40 8.15 1cwvA1 ALA 681 HA 0.08 0.20 0.56 -0.75 4.34 4.42 1cwvA1 ALA 681 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1cwvA1 PHE 682 H 0.18 0.57 0.13 -0.55 8.34 8.68 1cwvA1 PHE 682 HA 0.01 0.10 0.76 -0.75 4.62 4.74 1cwvA1 PHE 682 HB2 0.00 0.00 -0.10 -0.04 3.15 3.01 1cwvA1 PHE 682 HB3 0.02 -0.04 -0.02 -0.04 3.06 2.98 1cwvA1 PHE 682 HD2 0.01 0.03 -0.09 -0.04 7.28 7.19 1cwvA1 PHE 682 HE2 0.02 0.07 -0.23 -0.04 7.38 7.19 1cwvA1 PHE 682 HZ 0.02 0.17 -0.66 -0.04 7.32 6.81 1cwvA1 SER 683 H -0.30 0.15 0.02 -0.55 8.46 7.80 1cwvA1 SER 683 HA -0.09 0.16 0.24 -0.75 4.49 4.04 1cwvA1 SER 683 HB2 -0.21 -0.06 0.10 -0.04 3.95 3.73 1cwvA1 SER 683 HB3 -0.13 0.03 0.16 -0.04 3.93 3.96 1cwvA1 VAL 684 H -0.16 0.26 -0.30 -0.55 8.24 7.49 1cwvA1 VAL 684 HA -0.10 0.18 0.44 -0.75 4.13 3.90 1cwvA1 VAL 684 HB 0.14 -0.05 -0.04 -0.04 2.12 2.12 1cwvA1 VAL 684 HG13 0.20 0.00 -0.07 -0.04 0.97 1.07 1cwvA1 VAL 684 HG23 0.05 0.07 -0.29 -0.04 0.95 0.74 1cwvA1 PRO 685 HA -0.02 -0.07 0.42 -0.51 4.44 4.25 1cwvA1 PRO 685 HB2 -0.01 0.04 0.12 -0.04 2.28 2.38 1cwvA1 PRO 685 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.07 1cwvA1 PRO 685 HG2 -0.02 0.03 0.13 -0.04 2.03 2.14 1cwvA1 PRO 685 HG3 -0.03 0.01 0.13 -0.04 2.03 2.10 1cwvA1 PRO 685 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 1cwvA1 PRO 685 HD3 -0.05 0.16 0.26 -0.04 3.65 3.98 1cwvA1 SER 686 H -0.02 -0.01 0.18 -0.55 8.46 8.06 1cwvA1 SER 686 HA -0.02 0.16 0.50 -0.75 4.49 4.38 1cwvA1 SER 686 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 1cwvA1 SER 686 HB3 -0.01 -0.05 0.10 -0.04 3.93 3.94 1cwvA1 VAL 687 H -0.04 0.39 0.33 -0.55 8.24 8.37 1cwvA1 VAL 687 HA -0.03 0.19 0.93 -0.75 4.13 4.47 1cwvA1 VAL 687 HB -0.05 -0.01 0.03 -0.04 2.12 2.06 1cwvA1 VAL 687 HG13 -0.04 0.00 -0.28 -0.04 0.97 0.61 1cwvA1 VAL 687 HG23 -0.08 -0.01 -0.20 -0.04 0.95 0.62 1cwvA1 THR 688 H -0.03 0.17 0.21 -0.55 8.28 8.08 1cwvA1 THR 688 HA -0.02 0.46 1.25 -0.75 4.39 5.33 1cwvA1 THR 688 HB -0.03 -0.04 -0.02 -0.04 4.32 4.19 1cwvA1 THR 688 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.03 1cwvA1 VAL 689 H -0.04 0.37 0.25 -0.55 8.24 8.27 1cwvA1 VAL 689 HA -0.16 0.33 0.85 -0.75 4.13 4.39 1cwvA1 VAL 689 HB -0.12 -0.07 -0.02 -0.04 2.12 1.87 1cwvA1 VAL 689 HG13 -0.82 -0.01 -0.37 -0.04 0.97 -0.27 1cwvA1 VAL 689 HG23 -0.11 0.01 -0.24 -0.04 0.95 0.58 1cwvA1 ASN 690 H -0.17 0.58 0.30 -0.55 8.53 8.69 1cwvA1 ASN 690 HA -0.07 0.08 0.73 -0.75 4.76 4.74 1cwvA1 ASN 690 HB2 -0.09 -0.06 0.20 -0.04 2.88 2.89 1cwvA1 ASN 690 HB3 -0.04 0.02 -0.02 -0.04 2.79 2.70 1cwvA1 ASN 690 HD21 -0.05 -0.02 -0.02 -0.04 7.03 6.91 1cwvA1 ASN 690 HD22 -0.08 0.13 0.08 -0.04 7.74 7.83 1cwvA1 PHE 691 H 0.09 0.92 0.43 -0.55 8.34 9.23 1cwvA1 PHE 691 HA -0.02 0.21 0.78 -0.75 4.62 4.84 1cwvA1 PHE 691 HB2 -0.02 0.06 0.17 -0.04 3.15 3.32 1cwvA1 PHE 691 HB3 -0.03 0.06 0.02 -0.04 3.06 3.07 1cwvA1 PHE 691 HD2 0.00 0.02 -0.25 -0.04 7.28 7.01 1cwvA1 PHE 691 HE2 0.01 0.01 -0.19 -0.04 7.38 7.17 1cwvA1 PHE 691 HZ 0.01 0.00 -0.40 -0.04 7.32 6.89 1cwvA1 THR 692 H 0.02 0.83 0.32 -0.55 8.28 8.91 1cwvA1 THR 692 HA -0.02 0.16 0.93 -0.75 4.39 4.70 1cwvA1 THR 692 HB -0.01 -0.05 0.09 -0.04 4.32 4.31 1cwvA1 THR 692 HG23 -0.03 0.04 -0.20 -0.04 1.22 0.99 1cwvA1 ALA 693 H -0.03 0.15 0.11 -0.55 8.40 8.09 1cwvA1 ALA 693 HA 0.06 0.06 0.61 -0.75 4.34 4.32 1cwvA1 ALA 693 HB3 0.03 0.02 -0.06 -0.04 1.41 1.35 1cwvA1 ASP 694 H 0.12 0.03 0.10 -0.55 8.40 8.10 1cwvA1 ASP 694 HA 0.03 0.10 0.48 -0.75 4.63 4.49 1cwvA1 ASP 694 HB2 0.06 -0.00 0.13 -0.04 2.71 2.86 1cwvA1 ASP 694 HB3 0.04 -0.05 0.17 -0.04 2.70 2.82 1cwvA1 PRO 695 HA -0.02 0.13 0.39 -0.51 4.44 4.42 1cwvA1 PRO 695 HB2 -0.02 0.04 0.01 -0.04 2.28 2.28 1cwvA1 PRO 695 HB3 -0.01 0.05 0.07 -0.04 2.02 2.08 1cwvA1 PRO 695 HG2 -0.00 0.02 0.00 -0.04 2.03 2.01 1cwvA1 PRO 695 HG3 -0.00 0.03 0.05 -0.04 2.03 2.06 1cwvA1 PRO 695 HD2 0.01 0.00 0.22 -0.04 3.68 3.87 1cwvA1 PRO 695 HD3 0.01 0.21 0.20 -0.04 3.65 4.02 1cwvA1 ILE 696 H 0.00 -0.04 -0.42 -0.55 8.25 7.25 1cwvA1 ILE 696 HA -0.00 0.25 0.72 -0.75 4.18 4.40 1cwvA1 ILE 696 HB 0.01 -0.13 0.07 -0.04 1.89 1.80 1cwvA1 ILE 696 HG12 -0.00 0.11 -0.02 -0.04 1.49 1.54 1cwvA1 ILE 696 HG13 -0.00 -0.08 -0.09 -0.04 1.21 1.00 1cwvA1 ILE 696 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 1cwvA1 ILE 696 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 1cwvA1 PRO 697 HA 0.01 0.14 0.31 -0.51 4.44 4.39 1cwvA1 PRO 697 HB2 0.10 -0.04 -0.15 -0.04 2.28 2.16 1cwvA1 PRO 697 HB3 0.08 -0.02 -0.03 -0.04 2.02 2.02 1cwvA1 PRO 697 HG2 0.09 -0.01 0.01 -0.04 2.03 2.08 1cwvA1 PRO 697 HG3 0.06 0.10 -0.02 -0.04 2.03 2.13 1cwvA1 PRO 697 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 1cwvA1 PRO 697 HD3 0.00 0.38 0.34 -0.04 3.65 4.32 1cwvA1 ASP 698 H 0.03 0.81 0.31 -0.55 8.40 9.00 1cwvA1 ASP 698 HA 0.03 0.14 0.85 -0.75 4.63 4.89 1cwvA1 ASP 698 HB2 0.02 -0.05 -0.11 -0.04 2.71 2.52 1cwvA1 ASP 698 HB3 0.02 0.14 -0.00 -0.04 2.70 2.82 1cwvA1 ALA 699 H 0.03 0.21 0.06 -0.55 8.40 8.16 1cwvA1 ALA 699 HA 0.07 0.07 0.24 -0.75 4.34 3.97 1cwvA1 ALA 699 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 1cwvA1 GLY 700 H 0.03 -0.06 -0.40 -0.55 8.43 7.46 1cwvA1 GLY 700 HA2 0.04 0.11 0.40 -0.51 4.01 4.04 1cwvA1 GLY 700 HA3 0.03 -0.05 0.24 -0.51 4.01 3.72 1cwvA1 ARG 701 H 0.03 0.04 -0.06 -0.55 8.46 7.92 1cwvA1 ARG 701 HA 0.03 0.14 0.68 -0.75 4.34 4.43 1cwvA1 ARG 701 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 1cwvA1 ARG 701 HB3 0.03 -0.03 -0.04 -0.04 1.80 1.71 1cwvA1 ARG 701 HG2 0.01 0.00 -0.02 -0.04 1.67 1.62 1cwvA1 ARG 701 HG3 0.01 0.00 -0.10 -0.04 1.67 1.55 1cwvA1 ARG 701 HD2 0.01 -0.09 -0.04 -0.04 3.22 3.06 1cwvA1 ARG 701 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.13 1cwvA1 SER 702 H 0.05 0.44 0.00 -0.55 8.46 8.41 1cwvA1 SER 702 HA 0.02 0.16 0.67 -0.75 4.49 4.60 1cwvA1 SER 702 HB2 0.13 0.01 -0.06 -0.04 3.95 3.99 1cwvA1 SER 702 HB3 0.04 0.04 0.09 -0.04 3.93 4.06 1cwvA1 SER 703 H 0.06 0.50 0.35 -0.55 8.46 8.83 1cwvA1 SER 703 HA 0.16 0.21 0.79 -0.75 4.49 4.90 1cwvA1 SER 703 HB2 0.10 -0.02 0.08 -0.04 3.95 4.07 1cwvA1 SER 703 HB3 0.08 0.12 -0.14 -0.04 3.93 3.95 1cwvA1 PHE 704 H 0.24 0.32 0.19 -0.55 8.34 8.54 1cwvA1 PHE 704 HA 0.22 0.16 0.96 -0.75 4.62 5.21 1cwvA1 PHE 704 HB2 0.21 -0.08 -0.12 -0.04 3.15 3.12 1cwvA1 PHE 704 HB3 0.08 0.23 0.12 -0.04 3.06 3.45 1cwvA1 PHE 704 HD2 0.11 0.15 -0.09 -0.04 7.28 7.40 1cwvA1 PHE 704 HE2 -0.35 0.02 -0.24 -0.04 7.38 6.77 1cwvA1 PHE 704 HZ -0.63 -0.04 -0.24 -0.04 7.32 6.37 1cwvA1 THR 705 H -0.22 0.63 0.31 -0.55 8.28 8.45 1cwvA1 THR 705 HA -0.23 0.21 1.06 -0.75 4.39 4.68 1cwvA1 THR 705 HB -0.04 0.02 0.01 -0.04 4.32 4.26 1cwvA1 THR 705 HG23 -0.08 0.00 -0.27 -0.04 1.22 0.84 1cwvA1 VAL 706 H -0.19 0.25 0.18 -0.55 8.24 7.93 1cwvA1 VAL 706 HA -0.22 0.36 1.03 -0.75 4.13 4.55 1cwvA1 VAL 706 HB -0.11 -0.00 -0.08 -0.04 2.12 1.89 1cwvA1 VAL 706 HG13 -0.30 0.01 -0.23 -0.04 0.97 0.42 1cwvA1 VAL 706 HG23 -0.08 0.01 -0.15 -0.04 0.95 0.70 1cwvA1 SER 707 H -0.07 0.52 0.28 -0.55 8.46 8.65 1cwvA1 SER 707 HA -0.04 0.07 0.47 -0.75 4.49 4.24 1cwvA1 SER 707 HB2 -0.01 0.04 0.12 -0.04 3.95 4.05 1cwvA1 SER 707 HB3 -0.02 0.03 0.20 -0.04 3.93 4.10 1cwvA1 THR 708 H -0.02 0.09 -0.03 -0.55 8.28 7.77 1cwvA1 THR 708 HA -0.00 0.23 0.76 -0.75 4.39 4.62 1cwvA1 THR 708 HB 0.02 0.05 -0.05 -0.04 4.32 4.29 1cwvA1 THR 708 HG23 0.04 -0.04 0.01 -0.04 1.22 1.18 1cwvA1 PRO 709 HA 0.02 0.19 0.62 -0.51 4.44 4.76 1cwvA1 PRO 709 HB2 0.04 -0.01 0.01 -0.04 2.28 2.28 1cwvA1 PRO 709 HB3 0.02 0.09 0.13 -0.04 2.02 2.21 1cwvA1 PRO 709 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1cwvA1 PRO 709 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1cwvA1 PRO 709 HD2 0.00 0.07 0.24 -0.04 3.68 3.96 1cwvA1 PRO 709 HD3 -0.01 0.22 0.23 -0.04 3.65 4.06 1cwvA1 ASP 710 H 0.08 0.16 -0.02 -0.55 8.40 8.07 1cwvA1 ASP 710 HA 0.30 0.31 1.18 -0.75 4.63 5.66 1cwvA1 ASP 710 HB2 -0.02 -0.01 0.09 -0.04 2.71 2.73 1cwvA1 ASP 710 HB3 0.24 0.02 -0.01 -0.04 2.70 2.91 1cwvA1 ILE 711 H 0.28 0.72 0.32 -0.55 8.25 9.02 1cwvA1 ILE 711 HA 0.18 0.16 0.85 -0.75 4.18 4.61 1cwvA1 ILE 711 HB -0.01 -0.05 -0.05 -0.04 1.89 1.74 1cwvA1 ILE 711 HG12 0.07 0.01 -0.21 -0.04 1.49 1.32 1cwvA1 ILE 711 HG13 0.01 0.01 -0.39 -0.04 1.21 0.80 1cwvA1 ILE 711 HG23 0.08 0.00 -0.48 -0.04 0.93 0.48 1cwvA1 ILE 711 HD13 0.02 0.05 -0.16 -0.04 0.88 0.74 1cwvA1 LEU 712 H -0.37 0.10 0.16 -0.55 8.37 7.72 1cwvA1 LEU 712 HA -0.38 0.16 0.55 -0.75 4.35 3.92 1cwvA1 LEU 712 HB2 -0.49 -0.01 0.18 -0.04 1.64 1.28 1cwvA1 LEU 712 HB3 -0.29 -0.13 0.02 -0.04 1.64 1.21 1cwvA1 LEU 712 HG -0.49 0.00 -0.04 -0.04 1.64 1.07 1cwvA1 LEU 712 HD13 -1.15 0.03 -0.11 -0.04 0.93 -0.34 1cwvA1 LEU 712 HD23 -0.58 0.00 0.03 -0.04 0.89 0.30 1cwvA1 ALA 713 H -0.11 0.63 0.13 -0.55 8.40 8.52 1cwvA1 ALA 713 HA -0.04 0.20 0.58 -0.75 4.34 4.32 1cwvA1 ALA 713 HB3 -0.03 -0.03 -0.22 -0.04 1.41 1.09 1cwvA1 ASP 714 H -0.08 0.22 -0.55 -0.55 8.40 7.45 1cwvA1 ASP 714 HA -0.03 0.24 0.77 -0.75 4.63 4.85 1cwvA1 ASP 714 HB2 0.00 0.07 0.12 -0.04 2.71 2.85 1cwvA1 ASP 714 HB3 -0.07 0.01 0.01 -0.04 2.70 2.60 1cwvA1 GLY 715 H -0.02 0.31 0.00 -0.55 8.43 8.17 1cwvA1 GLY 715 HA2 -0.00 -0.10 0.14 -0.51 4.01 3.54 1cwvA1 GLY 715 HA3 -0.00 0.12 0.36 -0.51 4.01 3.98 1cwvA1 THR 716 H -0.01 -0.14 -0.23 -0.55 8.28 7.35 1cwvA1 THR 716 HA 0.01 0.24 0.89 -0.75 4.39 4.77 1cwvA1 THR 716 HB 0.02 -0.09 -0.02 -0.04 4.32 4.19 1cwvA1 THR 716 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 1cwvA1 MET 717 H -0.02 -0.05 0.13 -0.55 8.47 7.98 1cwvA1 MET 717 HA 0.01 0.07 0.54 -0.75 4.52 4.39 1cwvA1 MET 717 HB2 -0.04 -0.00 0.18 -0.04 2.15 2.24 1cwvA1 MET 717 HB3 -0.08 -0.04 0.25 -0.04 2.03 2.13 1cwvA1 MET 717 HG2 0.01 0.11 -0.13 -0.04 2.63 2.58 1cwvA1 MET 717 HG3 0.02 0.06 0.11 -0.04 2.56 2.71 1cwvA1 MET 717 HE3 -0.00 0.00 0.04 -0.04 2.10 2.10 1cwvA1 SER 718 H 0.02 0.12 0.25 -0.55 8.46 8.31 1cwvA1 SER 718 HA 0.01 0.42 1.13 -0.75 4.49 5.30 1cwvA1 SER 718 HB2 0.02 -0.07 0.02 -0.04 3.95 3.88 1cwvA1 SER 718 HB3 0.02 0.07 -0.20 -0.04 3.93 3.78 1cwvA1 SER 719 H 0.01 0.45 0.35 -0.55 8.46 8.73 1cwvA1 SER 719 HA 0.01 0.12 0.92 -0.75 4.49 4.79 1cwvA1 SER 719 HB2 0.02 0.10 -0.03 -0.04 3.95 3.99 1cwvA1 SER 719 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.92 1cwvA1 THR 720 H -0.01 0.08 0.22 -0.55 8.28 8.02 1cwvA1 THR 720 HA 0.01 0.24 0.97 -0.75 4.39 4.85 1cwvA1 THR 720 HB -0.01 -0.07 0.15 -0.04 4.32 4.35 1cwvA1 THR 720 HG23 0.02 0.02 -0.13 -0.04 1.22 1.09 1cwvA1 LEU 721 H -0.00 0.92 0.47 -0.55 8.37 9.21 1cwvA1 LEU 721 HA -0.27 0.26 0.91 -0.75 4.35 4.50 1cwvA1 LEU 721 HB2 -0.11 -0.08 0.02 -0.04 1.64 1.43 1cwvA1 LEU 721 HB3 -0.29 0.01 -0.06 -0.04 1.64 1.26 1cwvA1 LEU 721 HG -0.03 0.04 -0.22 -0.04 1.64 1.39 1cwvA1 LEU 721 HD13 -0.15 -0.01 -0.21 -0.04 0.93 0.53 1cwvA1 LEU 721 HD23 -0.12 -0.01 -0.30 -0.04 0.89 0.42 1cwvA1 SER 722 H -0.23 0.79 0.31 -0.55 8.46 8.80 1cwvA1 SER 722 HA 0.18 0.20 0.96 -0.75 4.49 5.08 1cwvA1 SER 722 HB2 0.03 -0.02 -0.16 -0.04 3.95 3.76 1cwvA1 SER 722 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.95 1cwvA1 PHE 723 H 0.53 0.89 0.32 -0.55 8.34 9.53 1cwvA1 PHE 723 HA 0.45 0.22 1.05 -0.75 4.62 5.59 1cwvA1 PHE 723 HB2 0.54 -0.03 -0.00 -0.04 3.15 3.62 1cwvA1 PHE 723 HB3 0.49 0.01 0.18 -0.04 3.06 3.70 1cwvA1 PHE 723 HD2 0.09 0.07 -0.02 -0.04 7.28 7.38 1cwvA1 PHE 723 HE2 -0.08 0.01 -0.15 -0.04 7.38 7.12 1cwvA1 PHE 723 HZ -0.04 -0.04 -0.13 -0.04 7.32 7.07 1cwvA1 VAL 724 H 0.05 0.76 0.27 -0.55 8.24 8.76 1cwvA1 VAL 724 HA 0.09 0.18 0.97 -0.75 4.13 4.62 1cwvA1 VAL 724 HB 0.05 -0.06 0.23 -0.04 2.12 2.29 1cwvA1 VAL 724 HG13 0.13 0.04 -0.06 -0.04 0.97 1.04 1cwvA1 VAL 724 HG23 0.08 0.01 -0.14 -0.04 0.95 0.86 1cwvA1 PRO 725 HA -0.28 0.03 0.67 -0.51 4.44 4.34 1cwvA1 PRO 725 HB2 -0.17 0.03 -0.06 -0.04 2.28 2.04 1cwvA1 PRO 725 HB3 -0.40 0.01 -0.01 -0.04 2.02 1.57 1cwvA1 PRO 725 HG2 -0.26 0.13 0.14 -0.04 2.03 1.99 1cwvA1 PRO 725 HG3 -0.38 0.02 -0.01 -0.04 2.03 1.62 1cwvA1 PRO 725 HD2 0.14 0.11 0.12 -0.04 3.68 4.00 1cwvA1 PRO 725 HD3 -0.43 0.20 -0.19 -0.04 3.65 3.19 1cwvA1 VAL 726 H -0.03 0.17 0.20 -0.55 8.24 8.04 1cwvA1 VAL 726 HA 0.03 0.33 0.84 -0.75 4.13 4.58 1cwvA1 VAL 726 HB 0.03 -0.10 -0.27 -0.04 2.12 1.74 1cwvA1 VAL 726 HG13 0.05 0.05 -0.33 -0.04 0.97 0.69 1cwvA1 VAL 726 HG23 0.08 0.04 -0.30 -0.04 0.95 0.72 1cwvA1 ASP 727 H 0.05 0.60 0.21 -0.55 8.40 8.71 1cwvA1 ASP 727 HA 0.02 0.25 0.74 -0.75 4.63 4.88 1cwvA1 ASP 727 HB2 0.04 -0.08 0.24 -0.04 2.71 2.86 1cwvA1 ASP 727 HB3 0.04 0.34 0.06 -0.04 2.70 3.09 1cwvA1 LYS 728 H 0.01 0.23 0.17 -0.55 8.42 8.28 1cwvA1 LYS 728 HA -0.00 0.11 0.45 -0.75 4.32 4.12 1cwvA1 LYS 728 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 1cwvA1 LYS 728 HB3 0.01 0.01 0.15 -0.04 1.79 1.92 1cwvA1 LYS 728 HG2 0.01 -0.06 -0.05 -0.04 1.46 1.32 1cwvA1 LYS 728 HG3 -0.01 0.07 -0.27 -0.04 1.46 1.21 1cwvA1 LYS 728 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1cwvA1 LYS 728 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1cwvA1 LYS 728 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1cwvA1 LYS 728 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1cwvA1 ASN 729 H -0.04 -0.09 -0.47 -0.55 8.53 7.39 1cwvA1 ASN 729 HA -0.09 0.25 0.79 -0.75 4.76 4.95 1cwvA1 ASN 729 HB2 -0.31 -0.11 0.02 -0.04 2.88 2.44 1cwvA1 ASN 729 HB3 -0.26 0.17 0.14 -0.04 2.79 2.79 1cwvA1 ASN 729 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.00 1cwvA1 ASN 729 HD22 0.11 -0.10 -0.01 -0.04 7.74 7.70 1cwvA1 GLY 730 H -0.06 0.34 -0.23 -0.55 8.43 7.93 1cwvA1 GLY 730 HA2 -0.02 0.07 0.24 -0.51 4.01 3.79 1cwvA1 GLY 730 HA3 -0.07 0.18 0.69 -0.51 4.01 4.30 1cwvA1 HIS 731 H -0.05 -0.15 -0.09 -0.55 8.41 7.57 1cwvA1 HIS 731 HA 0.07 0.19 0.65 -0.75 4.63 4.79 1cwvA1 HIS 731 HB2 0.03 -0.21 0.07 -0.04 3.26 3.11 1cwvA1 HIS 731 HB3 0.05 0.15 -0.06 -0.04 3.20 3.30 1cwvA1 HIS 731 HD2 0.03 -0.22 -0.04 -0.04 6.97 6.71 1cwvA1 HIS 731 HE1 0.02 0.30 0.01 -0.04 7.75 8.04 1cwvA1 PHE 732 H 0.30 0.13 0.18 -0.55 8.34 8.41 1cwvA1 PHE 732 HA 0.04 0.22 0.58 -0.75 4.62 4.70 1cwvA1 PHE 732 HB2 0.02 0.04 0.07 -0.04 3.15 3.24 1cwvA1 PHE 732 HB3 0.03 -0.07 0.15 -0.04 3.06 3.13 1cwvA1 PHE 732 HD2 0.01 -0.05 -0.15 -0.04 7.28 7.04 1cwvA1 PHE 732 HE2 -0.01 -0.06 -0.28 -0.04 7.38 6.99 1cwvA1 PHE 732 HZ -0.25 -0.01 -0.26 -0.04 7.32 6.75 1cwvA1 ILE 733 H -0.58 0.72 0.24 -0.55 8.25 8.08 1cwvA1 ILE 733 HA -0.22 0.04 0.84 -0.75 4.18 4.09 1cwvA1 ILE 733 HB -0.23 -0.03 0.00 -0.04 1.89 1.59 1cwvA1 ILE 733 HG12 -0.05 0.23 -0.24 -0.04 1.49 1.39 1cwvA1 ILE 733 HG13 -0.09 -0.03 -0.33 -0.04 1.21 0.73 1cwvA1 ILE 733 HG23 -0.09 0.02 -0.23 -0.04 0.93 0.59 1cwvA1 ILE 733 HD13 -0.05 -0.04 -0.63 -0.04 0.88 0.12 1cwvA1 SER 734 H -0.14 0.10 0.10 -0.55 8.46 7.98 1cwvA1 SER 734 HA -0.04 0.20 0.74 -0.75 4.49 4.64 1cwvA1 SER 734 HB2 0.09 0.03 0.04 -0.04 3.95 4.07 1cwvA1 SER 734 HB3 0.06 -0.00 -0.05 -0.04 3.93 3.89 1cwvA1 GLY 735 H 0.10 0.16 0.12 -0.55 8.43 8.26 1cwvA1 GLY 735 HA2 0.09 0.03 0.29 -0.51 4.01 3.92 1cwvA1 GLY 735 HA3 0.05 0.01 0.33 -0.51 4.01 3.89 1cwvA1 MET 736 H 0.27 0.03 -0.32 -0.55 8.47 7.91 1cwvA1 MET 736 HA -0.02 0.10 0.42 -0.75 4.52 4.26 1cwvA1 MET 736 HB2 -0.12 0.09 -0.09 -0.04 2.15 1.98 1cwvA1 MET 736 HB3 -0.34 -0.07 -0.03 -0.04 2.03 1.55 1cwvA1 MET 736 HG2 -0.15 0.02 -0.24 -0.04 2.63 2.21 1cwvA1 MET 736 HG3 -0.09 0.06 -0.02 -0.04 2.56 2.46 1cwvA1 MET 736 HE3 -0.04 0.00 -0.05 -0.04 2.10 1.97 1cwvA1 GLN 737 H -0.03 0.21 0.21 -0.55 8.47 8.31 1cwvA1 GLN 737 HA -0.02 0.13 0.83 -0.75 4.36 4.55 1cwvA1 GLN 737 HB2 -0.02 0.01 0.08 -0.04 2.15 2.18 1cwvA1 GLN 737 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.97 1cwvA1 GLN 737 HG2 0.00 0.17 -0.06 -0.04 2.40 2.47 1cwvA1 GLN 737 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 1cwvA1 GLN 737 HE21 0.03 -0.05 -0.11 -0.04 6.97 6.81 1cwvA1 GLN 737 HE22 0.03 0.08 -0.60 -0.04 7.69 7.16 1cwvA1 GLY 738 H -0.05 0.14 0.14 -0.55 8.43 8.12 1cwvA1 GLY 738 HA2 -0.07 0.02 0.32 -0.51 4.01 3.78 1cwvA1 GLY 738 HA3 -0.06 0.06 0.42 -0.51 4.01 3.92 1cwvA1 LEU 739 H -0.13 0.10 -0.14 -0.55 8.37 7.65 1cwvA1 LEU 739 HA -0.21 0.32 1.03 -0.75 4.35 4.73 1cwvA1 LEU 739 HB2 -0.24 0.02 -0.15 -0.04 1.64 1.24 1cwvA1 LEU 739 HB3 -0.22 -0.02 -0.05 -0.04 1.64 1.31 1cwvA1 LEU 739 HG -0.50 -0.03 -0.37 -0.04 1.64 0.70 1cwvA1 LEU 739 HD13 -0.43 0.01 -0.06 -0.04 0.93 0.41 1cwvA1 LEU 739 HD23 -0.32 -0.00 -0.12 -0.04 0.89 0.41 1cwvA1 SER 740 H -0.33 0.68 0.40 -0.55 8.46 8.66 1cwvA1 SER 740 HA -0.42 0.16 0.66 -0.75 4.49 4.13 1cwvA1 SER 740 HB2 -0.13 -0.00 0.03 -0.04 3.95 3.80 1cwvA1 SER 740 HB3 -0.15 0.04 -0.20 -0.04 3.93 3.57 1cwvA1 PHE 741 H -0.14 0.24 0.06 -0.55 8.34 7.95 1cwvA1 PHE 741 HA -0.20 0.22 0.88 -0.75 4.62 4.76 1cwvA1 PHE 741 HB2 -0.01 0.00 0.06 -0.04 3.15 3.17 1cwvA1 PHE 741 HB3 -0.01 0.06 -0.12 -0.04 3.06 2.95 1cwvA1 PHE 741 HD2 -0.18 0.05 -0.16 -0.04 7.28 6.95 1cwvA1 PHE 741 HE2 -0.17 0.01 -0.24 -0.04 7.38 6.94 1cwvA1 PHE 741 HZ 0.27 0.07 -0.21 -0.04 7.32 7.40 1cwvA1 THR 742 H -0.00 0.49 0.15 -0.55 8.28 8.38 1cwvA1 THR 742 HA 0.01 0.09 0.61 -0.75 4.39 4.35 1cwvA1 THR 742 HB -0.01 0.01 0.03 -0.04 4.32 4.31 1cwvA1 THR 742 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.07 1cwvA1 GLN 743 H 0.01 0.21 0.18 -0.55 8.47 8.33 1cwvA1 GLN 743 HA 0.03 0.35 0.97 -0.75 4.36 4.95 1cwvA1 GLN 743 HB2 0.02 0.03 -0.14 -0.04 2.15 2.02 1cwvA1 GLN 743 HB3 0.04 0.05 -0.21 -0.04 2.02 1.86 1cwvA1 GLN 743 HG2 0.03 -0.01 0.04 -0.04 2.40 2.43 1cwvA1 GLN 743 HG3 0.02 -0.03 0.09 -0.04 2.39 2.42 1cwvA1 GLN 743 HE21 0.03 0.38 0.13 -0.04 6.97 7.47 1cwvA1 GLN 743 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 1cwvA1 ASN 744 H 0.02 0.56 0.21 -0.55 8.53 8.77 1cwvA1 ASN 744 HA 0.00 0.14 0.92 -0.75 4.76 5.07 1cwvA1 ASN 744 HB2 0.01 0.02 0.15 -0.04 2.88 3.01 1cwvA1 ASN 744 HB3 0.00 -0.01 0.02 -0.04 2.79 2.76 1cwvA1 ASN 744 HD21 -0.01 -0.03 -0.19 -0.04 7.03 6.77 1cwvA1 ASN 744 HD22 0.00 0.07 -0.23 -0.04 7.74 7.54 1cwvA1 GLY 745 H 0.00 0.28 0.10 -0.55 8.43 8.26 1cwvA1 GLY 745 HA2 -0.01 -0.05 0.27 -0.51 4.01 3.71 1cwvA1 GLY 745 HA3 -0.00 0.23 0.95 -0.51 4.01 4.68 1cwvA1 VAL 746 H -0.01 0.69 0.26 -0.55 8.24 8.63 1cwvA1 VAL 746 HA -0.01 0.03 0.46 -0.75 4.13 3.86 1cwvA1 VAL 746 HB -0.02 -0.09 0.01 -0.04 2.12 1.98 1cwvA1 VAL 746 HG13 -0.02 0.10 -0.36 -0.04 0.97 0.65 1cwvA1 VAL 746 HG23 -0.02 0.04 -0.19 -0.04 0.95 0.74 1cwvA1 PRO 747 HA 0.00 0.05 0.46 -0.51 4.44 4.44 1cwvA1 PRO 747 HB2 0.00 -0.00 -0.04 -0.04 2.28 2.20 1cwvA1 PRO 747 HB3 0.00 0.03 0.10 -0.04 2.02 2.10 1cwvA1 PRO 747 HG2 -0.00 -0.03 0.08 -0.04 2.03 2.03 1cwvA1 PRO 747 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1cwvA1 PRO 747 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1cwvA1 PRO 747 HD3 -0.00 0.15 0.20 -0.04 3.65 3.95 1cwvA1 VAL 748 H 0.01 0.21 0.18 -0.55 8.24 8.10 1cwvA1 VAL 748 HA 0.01 0.07 0.86 -0.75 4.13 4.32 1cwvA1 VAL 748 HB 0.01 0.10 -0.29 -0.04 2.12 1.90 1cwvA1 VAL 748 HG13 0.03 -0.01 -0.34 -0.04 0.97 0.61 1cwvA1 VAL 748 HG23 0.01 0.09 -0.14 -0.04 0.95 0.86 1cwvA1 SER 749 H 0.02 0.67 0.29 -0.55 8.46 8.90 1cwvA1 SER 749 HA 0.03 0.16 0.97 -0.75 4.49 4.89 1cwvA1 SER 749 HB2 0.02 -0.02 0.07 -0.04 3.95 3.98 1cwvA1 SER 749 HB3 0.03 0.02 -0.08 -0.04 3.93 3.86 1cwvA1 ILE 750 H 0.05 0.20 0.15 -0.55 8.25 8.10 1cwvA1 ILE 750 HA 0.08 0.29 1.11 -0.75 4.18 4.89 1cwvA1 ILE 750 HB 0.10 -0.04 0.13 -0.04 1.89 2.04 1cwvA1 ILE 750 HG12 0.09 0.01 -0.19 -0.04 1.49 1.36 1cwvA1 ILE 750 HG13 0.07 -0.10 -0.36 -0.04 1.21 0.77 1cwvA1 ILE 750 HG23 0.24 0.07 -0.11 -0.04 0.93 1.09 1cwvA1 ILE 750 HD13 0.12 -0.01 -0.14 -0.04 0.88 0.81 1cwvA1 SER 751 H 0.08 0.59 0.31 -0.55 8.46 8.89 1cwvA1 SER 751 HA 0.05 0.03 0.40 -0.75 4.49 4.21 1cwvA1 SER 751 HB2 0.05 0.01 0.17 -0.04 3.95 4.14 1cwvA1 SER 751 HB3 0.06 -0.01 0.18 -0.04 3.93 4.11 1cwvA1 PRO 752 HA 0.04 0.05 0.52 -0.51 4.44 4.54 1cwvA1 PRO 752 HB2 0.04 0.04 -0.00 -0.04 2.28 2.32 1cwvA1 PRO 752 HB3 0.03 0.01 0.14 -0.04 2.02 2.16 1cwvA1 PRO 752 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 1cwvA1 PRO 752 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 1cwvA1 PRO 752 HD2 0.05 0.07 0.20 -0.04 3.68 3.96 1cwvA1 PRO 752 HD3 0.04 0.10 0.23 -0.04 3.65 3.97 1cwvA1 ILE 753 H 0.03 0.06 0.19 -0.55 8.25 7.98 1cwvA1 ILE 753 HA 0.17 0.30 0.81 -0.75 4.18 4.71 1cwvA1 ILE 753 HB -0.04 -0.01 -0.02 -0.04 1.89 1.78 1cwvA1 ILE 753 HG12 0.23 -0.07 -0.38 -0.04 1.49 1.22 1cwvA1 ILE 753 HG13 0.31 0.22 -0.10 -0.04 1.21 1.60 1cwvA1 ILE 753 HG23 -0.05 -0.01 0.05 -0.04 0.93 0.87 1cwvA1 ILE 753 HD13 -0.10 -0.03 -0.20 -0.04 0.88 0.52 1cwvA1 THR 754 H 0.18 0.71 0.33 -0.55 8.28 8.95 1cwvA1 THR 754 HA 0.09 0.14 1.02 -0.75 4.39 4.89 1cwvA1 THR 754 HB 0.09 -0.06 0.09 -0.04 4.32 4.40 1cwvA1 THR 754 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 1cwvA1 GLU 755 H 0.08 0.13 0.18 -0.55 8.60 8.45 1cwvA1 GLU 755 HA -0.23 0.09 0.75 -0.75 4.29 4.15 1cwvA1 GLU 755 HB2 0.17 0.00 0.13 -0.04 2.09 2.35 1cwvA1 GLU 755 HB3 0.03 -0.04 0.18 -0.04 1.99 2.12 1cwvA1 GLU 755 HG2 -0.10 0.05 -0.21 -0.04 2.34 2.04 1cwvA1 GLU 755 HG3 -0.59 0.10 0.15 -0.04 2.34 1.95 1cwvA1 GLN 756 H -0.31 0.67 0.49 -0.55 8.47 8.78 1cwvA1 GLN 756 HA -0.06 0.18 0.85 -0.75 4.36 4.58 1cwvA1 GLN 756 HB2 -0.09 -0.16 0.14 -0.04 2.15 1.99 1cwvA1 GLN 756 HB3 -0.07 -0.02 0.17 -0.04 2.02 2.06 1cwvA1 GLN 756 HG2 -0.00 0.08 -0.19 -0.04 2.40 2.25 1cwvA1 GLN 756 HG3 0.01 -0.05 -0.14 -0.04 2.39 2.17 1cwvA1 GLN 756 HE21 0.03 -0.02 -0.10 -0.04 6.97 6.84 1cwvA1 GLN 756 HE22 0.05 -0.00 -0.13 -0.04 7.69 7.56 1cwvA1 PRO 757 HA -0.05 0.15 0.64 -0.51 4.44 4.66 1cwvA1 PRO 757 HB2 -0.13 0.04 0.01 -0.04 2.28 2.16 1cwvA1 PRO 757 HB3 -0.06 0.02 0.11 -0.04 2.02 2.05 1cwvA1 PRO 757 HG2 -0.07 0.05 0.07 -0.04 2.03 2.03 1cwvA1 PRO 757 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 1cwvA1 PRO 757 HD2 -0.10 0.06 0.19 -0.04 3.68 3.79 1cwvA1 PRO 757 HD3 -0.06 0.14 0.23 -0.04 3.65 3.93 1cwvA1 ASP 758 H -0.25 0.02 -0.15 -0.55 8.40 7.47 1cwvA1 ASP 758 HA -1.57 0.22 0.80 -0.75 4.63 3.33 1cwvA1 ASP 758 HB2 -0.35 0.03 0.12 -0.04 2.71 2.47 1cwvA1 ASP 758 HB3 -0.33 0.00 -0.16 -0.04 2.70 2.16 1cwvA1 SER 759 H -0.15 0.13 -0.01 -0.55 8.46 7.88 1cwvA1 SER 759 HA 0.28 0.22 0.48 -0.75 4.49 4.71 1cwvA1 SER 759 HB2 0.14 0.00 -0.04 -0.04 3.95 4.01 1cwvA1 SER 759 HB3 0.02 0.18 -0.19 -0.04 3.93 3.90 1cwvA1 TYR 760 H 0.41 0.63 0.33 -0.55 8.29 9.11 1cwvA1 TYR 760 HA 0.19 0.20 1.03 -0.75 4.56 5.23 1cwvA1 TYR 760 HB2 0.46 -0.02 0.19 -0.04 3.06 3.65 1cwvA1 TYR 760 HB3 0.27 0.01 -0.04 -0.04 2.98 3.18 1cwvA1 TYR 760 HD2 0.12 0.07 -0.10 -0.04 7.15 7.19 1cwvA1 TYR 760 HE2 -0.10 0.11 0.03 -0.04 6.85 6.84 1cwvA1 THR 761 H 0.21 0.54 0.29 -0.55 8.28 8.77 1cwvA1 THR 761 HA 0.28 0.42 1.25 -0.75 4.39 5.58 1cwvA1 THR 761 HB 0.11 -0.01 0.17 -0.04 4.32 4.55 1cwvA1 THR 761 HG23 0.10 -0.02 -0.13 -0.04 1.22 1.12 1cwvA1 ALA 762 H 0.15 0.50 0.42 -0.55 8.40 8.92 1cwvA1 ALA 762 HA 0.15 0.12 0.46 -0.75 4.34 4.32 1cwvA1 ALA 762 HB3 0.34 0.04 -0.09 -0.04 1.41 1.66 1cwvA1 THR 763 H 0.10 0.19 0.23 -0.55 8.28 8.25 1cwvA1 THR 763 HA 0.04 0.30 1.21 -0.75 4.39 5.18 1cwvA1 THR 763 HB 0.03 0.02 0.02 -0.04 4.32 4.36 1cwvA1 THR 763 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 1cwvA1 VAL 764 H 0.02 0.35 0.33 -0.55 8.24 8.40 1cwvA1 VAL 764 HA 0.04 0.44 1.06 -0.75 4.13 4.91 1cwvA1 VAL 764 HB 0.04 0.00 -0.15 -0.04 2.12 1.97 1cwvA1 VAL 764 HG13 0.01 0.02 -0.01 -0.04 0.97 0.94 1cwvA1 VAL 764 HG23 0.03 -0.00 -0.25 -0.04 0.95 0.68 1cwvA1 VAL 765 H 0.02 0.50 0.33 -0.55 8.24 8.54 1cwvA1 VAL 765 HA 0.01 0.29 0.73 -0.75 4.13 4.41 1cwvA1 VAL 765 HB 0.00 -0.19 -0.19 -0.04 2.12 1.70 1cwvA1 VAL 765 HG13 0.01 0.05 -0.51 -0.04 0.97 0.48 1cwvA1 VAL 765 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 1cwvA1 GLY 766 H -0.00 0.22 0.18 -0.55 8.43 8.28 1cwvA1 GLY 766 HA2 0.00 0.05 0.57 -0.51 4.01 4.13 1cwvA1 GLY 766 HA3 -0.00 0.16 0.30 -0.51 4.01 3.96 1cwvA1 ASN 767 H -0.00 0.22 0.09 -0.55 8.53 8.29 1cwvA1 ASN 767 HA -0.01 0.31 0.82 -0.75 4.76 5.13 1cwvA1 ASN 767 HB2 -0.00 -0.00 0.01 -0.04 2.88 2.84 1cwvA1 ASN 767 HB3 -0.00 0.03 0.13 -0.04 2.79 2.91 1cwvA1 ASN 767 HD21 0.00 0.04 -0.11 -0.04 7.03 6.93 1cwvA1 ASN 767 HD22 0.00 0.00 -0.08 -0.04 7.74 7.62 1cwvA1 SER 768 H -0.01 0.17 -0.08 -0.55 8.46 7.98 1cwvA1 SER 768 HA -0.02 0.14 0.92 -0.75 4.49 4.78 1cwvA1 SER 768 HB2 -0.01 0.06 0.03 -0.04 3.95 3.98 1cwvA1 SER 768 HB3 -0.01 0.03 0.05 -0.04 3.93 3.95 1cwvA1 VAL 769 H -0.03 0.10 0.09 -0.55 8.24 7.85 1cwvA1 VAL 769 HA -0.06 0.17 0.40 -0.75 4.13 3.89 1cwvA1 VAL 769 HB -0.03 -0.05 0.12 -0.04 2.12 2.11 1cwvA1 VAL 769 HG13 -0.08 0.04 -0.04 -0.04 0.97 0.84 1cwvA1 VAL 769 HG23 -0.02 -0.00 -0.17 -0.04 0.95 0.72 1cwvA1 GLY 770 H -0.13 0.51 0.40 -0.55 8.43 8.66 1cwvA1 GLY 770 HA2 -0.11 -0.03 0.35 -0.51 4.01 3.71 1cwvA1 GLY 770 HA3 -0.06 0.16 0.82 -0.51 4.01 4.42 1cwvA1 ASP 771 H -0.05 0.10 0.23 -0.55 8.40 8.13 1cwvA1 ASP 771 HA -0.05 0.31 1.05 -0.75 4.63 5.18 1cwvA1 ASP 771 HB2 -0.03 -0.05 0.11 -0.04 2.71 2.70 1cwvA1 ASP 771 HB3 -0.02 0.03 0.06 -0.04 2.70 2.73 1cwvA1 VAL 772 H -0.01 0.40 0.33 -0.55 8.24 8.41 1cwvA1 VAL 772 HA 0.00 0.22 0.63 -0.75 4.13 4.23 1cwvA1 VAL 772 HB 0.00 0.10 -0.25 -0.04 2.12 1.93 1cwvA1 VAL 772 HG13 0.01 0.02 -0.15 -0.04 0.97 0.82 1cwvA1 VAL 772 HG23 0.02 -0.02 -0.35 -0.04 0.95 0.56 1cwvA1 THR 773 H 0.01 0.58 0.29 -0.55 8.28 8.61 1cwvA1 THR 773 HA 0.03 0.35 1.05 -0.75 4.39 5.07 1cwvA1 THR 773 HB 0.03 0.04 -0.11 -0.04 4.32 4.24 1cwvA1 THR 773 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1cwvA1 ILE 774 H 0.08 0.77 0.31 -0.55 8.25 8.86 1cwvA1 ILE 774 HA 0.05 0.39 0.97 -0.75 4.18 4.84 1cwvA1 ILE 774 HB 0.24 -0.03 0.00 -0.04 1.89 2.06 1cwvA1 ILE 774 HG12 0.05 0.01 -0.22 -0.04 1.49 1.29 1cwvA1 ILE 774 HG13 0.04 -0.02 -0.17 -0.04 1.21 1.02 1cwvA1 ILE 774 HG23 0.05 0.01 -0.22 -0.04 0.93 0.73 1cwvA1 ILE 774 HD13 0.05 0.00 -0.25 -0.04 0.88 0.64 1cwvA1 THR 775 H -0.01 0.48 0.14 -0.55 8.28 8.33 1cwvA1 THR 775 HA -0.21 0.25 0.76 -0.75 4.39 4.44 1cwvA1 THR 775 HB -0.05 0.03 -0.07 -0.04 4.32 4.19 1cwvA1 THR 775 HG23 -0.00 0.01 -0.40 -0.04 1.22 0.79 1cwvA1 PRO 776 HA -0.22 0.22 0.69 -0.51 4.44 4.61 1cwvA1 PRO 776 HB2 -1.19 -0.00 -0.09 -0.04 2.28 0.96 1cwvA1 PRO 776 HB3 -1.11 0.04 0.00 -0.04 2.02 0.92 1cwvA1 PRO 776 HG2 -0.34 -0.04 0.02 -0.04 2.03 1.63 1cwvA1 PRO 776 HG3 -0.58 0.09 -0.05 -0.04 2.03 1.45 1cwvA1 PRO 776 HD2 -0.31 0.12 0.02 -0.04 3.68 3.47 1cwvA1 PRO 776 HD3 -1.32 0.21 -0.04 -0.04 3.65 2.46 1cwvA1 GLN 777 H -0.30 0.73 0.38 -0.55 8.47 8.73 1cwvA1 GLN 777 HA -0.16 0.20 1.03 -0.75 4.36 4.68 1cwvA1 GLN 777 HB2 -0.11 -0.01 -0.16 -0.04 2.15 1.83 1cwvA1 GLN 777 HB3 -0.14 -0.06 0.04 -0.04 2.02 1.83 1cwvA1 GLN 777 HG2 -0.09 -0.02 -0.36 -0.04 2.40 1.89 1cwvA1 GLN 777 HG3 -0.08 -0.01 -0.36 -0.04 2.39 1.90 1cwvA1 GLN 777 HE21 -0.05 0.03 -0.09 -0.04 6.97 6.82 1cwvA1 GLN 777 HE22 -0.06 -0.15 -0.12 -0.04 7.69 7.31 1cwvA1 VAL 778 H -0.11 0.51 0.14 -0.55 8.24 8.24 1cwvA1 VAL 778 HA -0.13 0.28 1.08 -0.75 4.13 4.60 1cwvA1 VAL 778 HB -0.04 -0.05 0.23 -0.04 2.12 2.22 1cwvA1 VAL 778 HG13 -0.05 0.04 -0.02 -0.04 0.97 0.89 1cwvA1 VAL 778 HG23 -0.04 -0.02 -0.13 -0.04 0.95 0.72 1cwvA1 ASP 779 H -0.09 0.45 0.07 -0.55 8.40 8.28 1cwvA1 ASP 779 HA -0.06 -0.09 0.37 -0.75 4.63 4.09 1cwvA1 ASP 779 HB2 -0.05 0.11 0.01 -0.04 2.71 2.73 1cwvA1 ASP 779 HB3 -0.04 -0.00 0.08 -0.04 2.70 2.69 1cwvA1 THR 780 H -0.04 0.09 -0.03 -0.55 8.28 7.75 1cwvA1 THR 780 HA -0.03 -0.03 0.34 -0.75 4.39 3.92 1cwvA1 THR 780 HB -0.03 0.30 0.06 -0.04 4.32 4.61 1cwvA1 THR 780 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.02 1cwvA1 LEU 781 H -0.04 0.49 -0.85 -0.55 8.37 7.42 1cwvA1 LEU 781 HA -0.03 0.14 0.89 -0.75 4.35 4.60 1cwvA1 LEU 781 HB2 -0.02 0.08 0.01 -0.04 1.64 1.67 1cwvA1 LEU 781 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.66 1cwvA1 LEU 781 HG -0.01 -0.08 -0.22 -0.04 1.64 1.29 1cwvA1 LEU 781 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1cwvA1 LEU 781 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 1cwvA1 ILE 782 H -0.03 0.25 0.08 -0.55 8.25 8.00 1cwvA1 ILE 782 HA -0.08 0.24 0.99 -0.75 4.18 4.57 1cwvA1 ILE 782 HB -0.03 -0.00 0.12 -0.04 1.89 1.94 1cwvA1 ILE 782 HG12 -0.06 0.05 -0.14 -0.04 1.49 1.30 1cwvA1 ILE 782 HG13 -0.06 -0.06 -0.45 -0.04 1.21 0.60 1cwvA1 ILE 782 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.62 1cwvA1 ILE 782 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.71 1cwvA1 LEU 783 H -0.09 0.54 0.08 -0.55 8.37 8.34 1cwvA1 LEU 783 HA -0.01 0.03 0.46 -0.75 4.35 4.08 1cwvA1 LEU 783 HB2 -0.06 0.07 0.15 -0.04 1.64 1.76 1cwvA1 LEU 783 HB3 0.04 0.00 0.06 -0.04 1.64 1.70 1cwvA1 LEU 783 HG -0.07 0.08 -0.08 -0.04 1.64 1.53 1cwvA1 LEU 783 HD13 0.16 0.01 -0.15 -0.04 0.93 0.91 1cwvA1 LEU 783 HD23 0.02 -0.02 -0.21 -0.04 0.89 0.63 1cwvA1 SER 784 H -0.02 0.61 0.12 -0.55 8.46 8.63 1cwvA1 SER 784 HA -0.01 0.04 0.26 -0.75 4.49 4.03 1cwvA1 SER 784 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 1cwvA1 SER 784 HB3 -0.01 0.06 0.10 -0.04 3.93 4.04 1cwvA1 THR 785 H 0.02 0.06 -0.28 -0.55 8.28 7.53 1cwvA1 THR 785 HA 0.03 0.10 0.45 -0.75 4.39 4.21 1cwvA1 THR 785 HB 0.03 0.06 0.11 -0.04 4.32 4.49 1cwvA1 THR 785 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 1cwvA1 LEU 786 H 0.04 0.42 -0.46 -0.55 8.37 7.82 1cwvA1 LEU 786 HA 0.12 0.20 0.86 -0.75 4.35 4.77 1cwvA1 LEU 786 HB2 0.03 0.13 0.06 -0.04 1.64 1.82 1cwvA1 LEU 786 HB3 0.23 -0.08 0.03 -0.04 1.64 1.78 1cwvA1 LEU 786 HG 0.09 -0.14 -0.11 -0.04 1.64 1.45 1cwvA1 LEU 786 HD13 0.27 -0.04 -0.30 -0.04 0.93 0.81 1cwvA1 LEU 786 HD23 0.12 0.09 -0.16 -0.04 0.89 0.89 1cwvA1 GLN 787 H 0.05 0.21 -0.09 -0.55 8.47 8.09 1cwvA1 GLN 787 HA 0.11 0.15 0.44 -0.75 4.36 4.31 1cwvA1 GLN 787 HB2 0.04 -0.05 -0.15 -0.04 2.15 1.95 1cwvA1 GLN 787 HB3 0.02 -0.08 0.08 -0.04 2.02 2.00 1cwvA1 GLN 787 HG2 0.04 0.11 0.03 -0.04 2.40 2.54 1cwvA1 GLN 787 HG3 0.04 -0.05 -0.24 -0.04 2.39 2.10 1cwvA1 GLN 787 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.82 1cwvA1 GLN 787 HE22 0.02 -0.01 -0.12 -0.04 7.69 7.54 1cwvA1 LYS 788 H 0.21 0.58 0.37 -0.55 8.42 9.02 1cwvA1 LYS 788 HA 0.05 0.15 0.94 -0.75 4.32 4.71 1cwvA1 LYS 788 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 1cwvA1 LYS 788 HB3 -0.05 -0.00 0.02 -0.04 1.79 1.72 1cwvA1 LYS 788 HG2 0.14 0.34 -0.23 -0.04 1.46 1.67 1cwvA1 LYS 788 HG3 -0.19 -0.08 -0.11 -0.04 1.46 1.04 1cwvA1 LYS 788 HD2 -0.04 -0.11 0.10 -0.04 1.69 1.59 1cwvA1 LYS 788 HD3 0.01 -0.06 0.17 -0.04 1.68 1.76 1cwvA1 LYS 788 HE2 0.01 -0.04 0.12 -0.04 2.99 3.04 1cwvA1 LYS 788 HE3 0.03 -0.09 0.08 -0.04 2.99 2.97 1cwvA1 LYS 789 H 0.02 0.15 0.19 -0.55 8.42 8.22 1cwvA1 LYS 789 HA 0.02 0.32 1.09 -0.75 4.32 5.00 1cwvA1 LYS 789 HB2 0.02 -0.03 0.00 -0.04 1.87 1.82 1cwvA1 LYS 789 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1cwvA1 LYS 789 HG2 0.01 0.01 -0.26 -0.04 1.46 1.18 1cwvA1 LYS 789 HG3 0.01 -0.00 0.01 -0.04 1.46 1.44 1cwvA1 LYS 789 HD2 -0.00 -0.05 -0.06 -0.04 1.69 1.54 1cwvA1 LYS 789 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1cwvA1 LYS 789 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 1cwvA1 LYS 789 HE3 0.00 -0.00 -0.11 -0.04 2.99 2.84 1cwvA1 ILE 790 H 0.01 0.62 0.42 -0.55 8.25 8.76 1cwvA1 ILE 790 HA 0.03 0.30 0.92 -0.75 4.18 4.68 1cwvA1 ILE 790 HB 0.02 -0.04 0.01 -0.04 1.89 1.84 1cwvA1 ILE 790 HG12 -0.00 0.11 -0.02 -0.04 1.49 1.54 1cwvA1 ILE 790 HG13 -0.01 -0.04 -0.52 -0.04 1.21 0.61 1cwvA1 ILE 790 HG23 0.04 -0.01 -0.25 -0.04 0.93 0.67 1cwvA1 ILE 790 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.63 1cwvA1 SER 791 H 0.10 0.87 0.42 -0.55 8.46 9.31 1cwvA1 SER 791 HA -0.05 0.20 1.05 -0.75 4.49 4.94 1cwvA1 SER 791 HB2 0.24 -0.01 0.13 -0.04 3.95 4.27 1cwvA1 SER 791 HB3 -0.28 -0.01 -0.07 -0.04 3.93 3.52 1cwvA1 LEU 792 H -0.09 0.77 0.32 -0.55 8.37 8.82 1cwvA1 LEU 792 HA 0.10 0.35 0.85 -0.75 4.35 4.89 1cwvA1 LEU 792 HB2 -0.04 0.06 0.19 -0.04 1.64 1.80 1cwvA1 LEU 792 HB3 -0.02 -0.06 -0.18 -0.04 1.64 1.34 1cwvA1 LEU 792 HG 0.02 -0.04 -0.41 -0.04 1.64 1.17 1cwvA1 LEU 792 HD13 -0.01 0.06 -0.20 -0.04 0.93 0.74 1cwvA1 LEU 792 HD23 -0.00 -0.01 -0.26 -0.04 0.89 0.57 1cwvA1 PHE 793 H 0.32 0.63 0.29 -0.55 8.34 9.03 1cwvA1 PHE 793 HA 0.02 0.17 0.84 -0.75 4.62 4.90 1cwvA1 PHE 793 HB2 0.11 -0.04 -0.04 -0.04 3.15 3.14 1cwvA1 PHE 793 HB3 0.11 0.10 0.04 -0.04 3.06 3.26 1cwvA1 PHE 793 HD2 0.15 0.09 -0.07 -0.04 7.28 7.41 1cwvA1 PHE 793 HE2 0.05 -0.00 -0.05 -0.04 7.38 7.34 1cwvA1 PHE 793 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.22 1cwvA1 PRO 794 HA -0.00 0.05 0.51 -0.51 4.44 4.49 1cwvA1 PRO 794 HB2 0.05 0.07 -0.08 -0.04 2.28 2.28 1cwvA1 PRO 794 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1cwvA1 PRO 794 HG2 0.10 0.04 0.05 -0.04 2.03 2.18 1cwvA1 PRO 794 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1cwvA1 PRO 794 HD2 0.31 0.09 0.16 -0.04 3.68 4.20 1cwvA1 PRO 794 HD3 0.09 0.14 0.23 -0.04 3.65 4.06 1cwvA1 VAL 795 H -0.05 0.12 0.11 -0.55 8.24 7.87 1cwvA1 VAL 795 HA -0.30 0.07 0.47 -0.75 4.13 3.62 1cwvA1 VAL 795 HB -0.07 0.01 0.03 -0.04 2.12 2.06 1cwvA1 VAL 795 HG13 -0.36 0.02 -0.01 -0.04 0.97 0.58 1cwvA1 VAL 795 HG23 -0.09 -0.03 -0.04 -0.04 0.95 0.75 1cwvA1 PRO 796 HA 0.14 -0.00 0.35 -0.51 4.44 4.42 1cwvA1 PRO 796 HB2 0.27 -0.00 -0.07 -0.04 2.28 2.43 1cwvA1 PRO 796 HB3 0.34 0.01 -0.01 -0.04 2.02 2.32 1cwvA1 PRO 796 HG2 0.22 0.03 0.02 -0.04 2.03 2.25 1cwvA1 PRO 796 HG3 0.21 0.06 0.05 -0.04 2.03 2.31 1cwvA1 PRO 796 HD2 -1.00 0.05 0.16 -0.04 3.68 2.85 1cwvA1 PRO 796 HD3 -0.28 0.20 0.24 -0.04 3.65 3.77 1cwvA1 THR 797 H 0.05 0.11 0.19 -0.55 8.28 8.08 1cwvA1 THR 797 HA 0.06 0.13 0.71 -0.75 4.39 4.54 1cwvA1 THR 797 HB 0.05 0.15 -0.09 -0.04 4.32 4.39 1cwvA1 THR 797 HG23 0.04 0.03 -0.01 -0.04 1.22 1.24 1cwvA1 LEU 798 H 0.05 0.22 0.11 -0.55 8.37 8.21 1cwvA1 LEU 798 HA 0.04 0.14 0.67 -0.75 4.35 4.44 1cwvA1 LEU 798 HB2 0.07 0.00 0.11 -0.04 1.64 1.78 1cwvA1 LEU 798 HB3 0.07 0.00 0.16 -0.04 1.64 1.84 1cwvA1 LEU 798 HG 0.05 -0.01 -0.03 -0.04 1.64 1.61 1cwvA1 LEU 798 HD13 0.12 0.00 -0.16 -0.04 0.93 0.85 1cwvA1 LEU 798 HD23 0.20 0.01 -0.08 -0.04 0.89 0.98 1cwvA1 THR 799 H 0.03 0.51 0.38 -0.55 8.28 8.65 1cwvA1 THR 799 HA 0.02 0.20 0.78 -0.75 4.39 4.63 1cwvA1 THR 799 HB 0.01 0.07 0.10 -0.04 4.32 4.47 1cwvA1 THR 799 HG23 0.03 0.05 -0.06 -0.04 1.22 1.20 1cwvA1 GLY 800 H -0.02 0.20 0.05 -0.55 8.43 8.12 1cwvA1 GLY 800 HA2 -0.07 0.09 0.33 -0.51 4.01 3.85 1cwvA1 GLY 800 HA3 -0.06 0.14 0.47 -0.51 4.01 4.05 1cwvA1 ILE 801 H -0.18 0.61 0.16 -0.55 8.25 8.30 1cwvA1 ILE 801 HA -0.18 0.20 1.00 -0.75 4.18 4.45 1cwvA1 ILE 801 HB -0.49 -0.06 0.05 -0.04 1.89 1.34 1cwvA1 ILE 801 HG12 -0.53 0.03 -0.18 -0.04 1.49 0.77 1cwvA1 ILE 801 HG13 -0.31 -0.17 -0.53 -0.04 1.21 0.16 1cwvA1 ILE 801 HG23 -0.68 0.00 -0.31 -0.04 0.93 -0.10 1cwvA1 ILE 801 HD13 -0.41 0.04 -0.19 -0.04 0.88 0.28 1cwvA1 LEU 802 H -0.13 0.66 0.20 -0.55 8.37 8.55 1cwvA1 LEU 802 HA -0.27 0.38 0.93 -0.75 4.35 4.63 1cwvA1 LEU 802 HB2 -0.10 -0.07 0.23 -0.04 1.64 1.66 1cwvA1 LEU 802 HB3 -0.13 0.01 0.04 -0.04 1.64 1.52 1cwvA1 LEU 802 HG -0.09 0.07 -0.05 -0.04 1.64 1.52 1cwvA1 LEU 802 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 1cwvA1 LEU 802 HD23 -0.12 0.00 -0.19 -0.04 0.89 0.54 1cwvA1 VAL 803 H -0.46 0.48 0.07 -0.55 8.24 7.79 1cwvA1 VAL 803 HA -0.05 0.17 1.06 -0.75 4.13 4.56 1cwvA1 VAL 803 HB -0.69 0.02 0.09 -0.04 2.12 1.50 1cwvA1 VAL 803 HG13 -0.05 0.06 -0.01 -0.04 0.97 0.92 1cwvA1 VAL 803 HG23 -0.92 0.00 -0.30 -0.04 0.95 -0.31 1cwvA1 ASN 804 H -0.00 0.21 0.13 -0.55 8.53 8.32 1cwvA1 ASN 804 HA -0.11 0.01 0.37 -0.75 4.76 4.28 1cwvA1 ASN 804 HB2 0.01 0.04 0.08 -0.04 2.88 2.98 1cwvA1 ASN 804 HB3 -0.04 0.12 -0.06 -0.04 2.79 2.77 1cwvA1 ASN 804 HD21 -0.12 -0.14 0.08 -0.04 7.03 6.80 1cwvA1 ASN 804 HD22 -0.07 0.38 0.14 -0.04 7.74 8.15 1cwvA1 GLY 805 H -0.12 0.05 -0.18 -0.55 8.43 7.63 1cwvA1 GLY 805 HA2 -0.10 -0.05 0.32 -0.51 4.01 3.67 1cwvA1 GLY 805 HA3 -0.10 0.13 0.55 -0.51 4.01 4.08 1cwvA1 GLN 806 H -0.29 0.80 -0.40 -0.55 8.47 8.04 1cwvA1 GLN 806 HA -0.19 0.20 0.92 -0.75 4.36 4.54 1cwvA1 GLN 806 HB2 -0.87 0.09 0.04 -0.04 2.15 1.37 1cwvA1 GLN 806 HB3 -0.43 -0.13 0.06 -0.04 2.02 1.48 1cwvA1 GLN 806 HG2 -0.18 0.07 -0.13 -0.04 2.40 2.11 1cwvA1 GLN 806 HG3 -0.12 0.02 -0.07 -0.04 2.39 2.18 1cwvA1 GLN 806 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 1cwvA1 GLN 806 HE22 -0.06 0.03 -0.10 -0.04 7.69 7.53 1cwvA1 ASN 807 H -0.22 0.21 0.04 -0.55 8.53 8.00 1cwvA1 ASN 807 HA -0.31 0.32 0.75 -0.75 4.76 4.77 1cwvA1 ASN 807 HB2 -0.13 0.03 -0.14 -0.04 2.88 2.59 1cwvA1 ASN 807 HB3 -0.09 -0.02 0.12 -0.04 2.79 2.76 1cwvA1 ASN 807 HD21 -0.05 0.00 -0.11 -0.04 7.03 6.84 1cwvA1 ASN 807 HD22 -0.06 -0.00 -0.08 -0.04 7.74 7.56 1cwvA1 PHE 808 H -0.45 0.53 0.23 -0.55 8.34 8.09 1cwvA1 PHE 808 HA -0.17 0.13 0.79 -0.75 4.62 4.62 1cwvA1 PHE 808 HB2 -0.51 0.01 0.08 -0.04 3.15 2.69 1cwvA1 PHE 808 HB3 -0.25 0.01 0.15 -0.04 3.06 2.93 1cwvA1 PHE 808 HD2 -0.53 0.01 -0.12 -0.04 7.28 6.60 1cwvA1 PHE 808 HE2 -0.24 0.09 -0.06 -0.04 7.38 7.13 1cwvA1 PHE 808 HZ -0.21 0.17 -0.07 -0.04 7.32 7.17 1cwvA1 ALA 809 H 0.02 0.11 0.21 -0.55 8.40 8.20 1cwvA1 ALA 809 HA -0.01 0.16 0.57 -0.75 4.34 4.31 1cwvA1 ALA 809 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1cwvA1 THR 810 H 0.02 0.20 0.12 -0.55 8.28 8.08 1cwvA1 THR 810 HA 0.08 0.17 0.55 -0.75 4.39 4.44 1cwvA1 THR 810 HB 0.24 0.04 0.11 -0.04 4.32 4.67 1cwvA1 THR 810 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.04 1cwvA1 ASP 811 H 0.05 0.06 -0.19 -0.55 8.40 7.77 1cwvA1 ASP 811 HA 0.09 0.26 0.89 -0.75 4.63 5.12 1cwvA1 ASP 811 HB2 0.03 0.05 0.20 -0.04 2.71 2.96 1cwvA1 ASP 811 HB3 0.05 0.02 0.04 -0.04 2.70 2.77 1cwvA1 LYS 812 H 0.09 0.15 -0.38 -0.55 8.42 7.72 1cwvA1 LYS 812 HA 0.01 0.27 0.93 -0.75 4.32 4.78 1cwvA1 LYS 812 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 1cwvA1 LYS 812 HB3 -0.06 0.17 0.15 -0.04 1.79 2.01 1cwvA1 LYS 812 HG2 -0.01 -0.19 -0.25 -0.04 1.46 0.97 1cwvA1 LYS 812 HG3 -0.09 -0.04 0.03 -0.04 1.46 1.31 1cwvA1 LYS 812 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.56 1cwvA1 LYS 812 HD3 -0.04 0.09 0.04 -0.04 1.68 1.73 1cwvA1 LYS 812 HE2 -0.00 0.31 -0.16 -0.04 2.99 3.09 1cwvA1 LYS 812 HE3 -0.00 -0.19 -0.25 -0.04 2.99 2.50 1cwvA1 GLY 813 H 0.12 0.13 -0.03 -0.55 8.43 8.10 1cwvA1 GLY 813 HA2 0.06 0.07 0.24 -0.51 4.01 3.88 1cwvA1 GLY 813 HA3 0.04 0.17 0.59 -0.51 4.01 4.29 1cwvA1 PHE 814 H 0.20 -0.05 -0.20 -0.55 8.34 7.73 1cwvA1 PHE 814 HA -0.11 -0.10 0.32 -0.75 4.62 3.98 1cwvA1 PHE 814 HB2 -0.15 -0.05 0.05 -0.04 3.15 2.96 1cwvA1 PHE 814 HB3 -0.06 -0.00 0.05 -0.04 3.06 3.01 1cwvA1 PHE 814 HD2 -0.37 -0.05 -0.20 -0.04 7.28 6.62 1cwvA1 PHE 814 HE2 -1.76 0.06 -0.17 -0.04 7.38 5.47 1cwvA1 PHE 814 HZ -1.29 0.02 -0.16 -0.04 7.32 5.84 1cwvA1 PRO 815 HA -0.69 -0.09 0.37 -0.51 4.44 3.52 1cwvA1 PRO 815 HB2 -0.28 0.33 0.01 -0.04 2.28 2.29 1cwvA1 PRO 815 HB3 -2.30 -0.00 0.02 -0.04 2.02 -0.31 1cwvA1 PRO 815 HG2 -0.31 0.04 -0.03 -0.04 2.03 1.69 1cwvA1 PRO 815 HG3 -1.45 0.01 -0.10 -0.04 2.03 0.44 1cwvA1 PRO 815 HD2 -0.32 0.03 0.23 -0.04 3.68 3.58 1cwvA1 PRO 815 HD3 -0.94 0.17 0.22 -0.04 3.65 3.07 1cwvA1 LYS 816 H -0.11 0.02 0.09 -0.55 8.42 7.88 1cwvA1 LYS 816 HA 0.04 0.22 0.68 -0.75 4.32 4.50 1cwvA1 LYS 816 HB2 0.01 -0.07 0.13 -0.04 1.87 1.89 1cwvA1 LYS 816 HB3 0.03 0.02 0.07 -0.04 1.79 1.87 1cwvA1 LYS 816 HG2 -0.01 -0.06 -0.08 -0.04 1.46 1.27 1cwvA1 LYS 816 HG3 -0.00 0.03 0.01 -0.04 1.46 1.46 1cwvA1 LYS 816 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1cwvA1 LYS 816 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 1cwvA1 LYS 816 HE2 0.03 0.15 -0.07 -0.04 2.99 3.06 1cwvA1 LYS 816 HE3 0.00 -0.05 -0.13 -0.04 2.99 2.77 1cwvA1 THR 817 H 0.11 0.00 -0.03 -0.55 8.28 7.81 1cwvA1 THR 817 HA 0.17 0.26 1.00 -0.75 4.39 5.06 1cwvA1 THR 817 HB 0.17 0.03 0.00 -0.04 4.32 4.48 1cwvA1 THR 817 HG23 0.11 -0.00 -0.20 -0.04 1.22 1.09 1cwvA1 ILE 818 H 0.15 0.56 0.37 -0.55 8.25 8.79 1cwvA1 ILE 818 HA -0.31 0.13 0.59 -0.75 4.18 3.83 1cwvA1 ILE 818 HB 0.07 -0.03 0.03 -0.04 1.89 1.92 1cwvA1 ILE 818 HG12 0.30 0.01 -0.19 -0.04 1.49 1.56 1cwvA1 ILE 818 HG13 0.49 -0.02 -0.03 -0.04 1.21 1.61 1cwvA1 ILE 818 HG23 0.22 0.02 -0.17 -0.04 0.93 0.96 1cwvA1 ILE 818 HD13 0.46 -0.01 -0.12 -0.04 0.88 1.16 1cwvA1 PHE 819 H -0.93 0.36 0.18 -0.55 8.34 7.40 1cwvA1 PHE 819 HA -1.55 0.17 0.50 -0.75 4.62 2.98 1cwvA1 PHE 819 HB2 -0.46 0.04 0.01 -0.04 3.15 2.70 1cwvA1 PHE 819 HB3 -0.62 0.02 -0.02 -0.04 3.06 2.40 1cwvA1 PHE 819 HD2 -0.60 0.12 -0.43 -0.04 7.28 6.32 1cwvA1 PHE 819 HE2 -1.52 0.06 -0.19 -0.04 7.38 5.69 1cwvA1 PHE 819 HZ -2.04 0.07 -0.09 -0.04 7.32 5.22 1cwvA1 LYS 820 H -0.46 0.18 0.10 -0.55 8.42 7.68 1cwvA1 LYS 820 HA 0.03 0.08 0.29 -0.75 4.32 3.97 1cwvA1 LYS 820 HB2 0.17 -0.01 0.14 -0.04 1.87 2.13 1cwvA1 LYS 820 HB3 0.11 -0.06 0.11 -0.04 1.79 1.91 1cwvA1 LYS 820 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 1cwvA1 LYS 820 HG3 -0.02 0.29 0.15 -0.04 1.46 1.85 1cwvA1 LYS 820 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 1cwvA1 LYS 820 HD3 0.05 -0.06 -0.03 -0.04 1.68 1.60 1cwvA1 LYS 820 HE2 -0.06 0.02 0.03 -0.04 2.99 2.94 1cwvA1 LYS 820 HE3 -0.09 0.02 0.04 -0.04 2.99 2.92 1cwvA1 ASN 821 H -0.09 0.71 0.43 -0.55 8.53 9.04 1cwvA1 ASN 821 HA -0.05 0.03 0.39 -0.75 4.76 4.38 1cwvA1 ASN 821 HB2 0.14 0.22 0.23 -0.04 2.88 3.43 1cwvA1 ASN 821 HB3 0.10 0.08 0.17 -0.04 2.79 3.10 1cwvA1 ASN 821 HD21 0.05 -0.06 -0.09 -0.04 7.03 6.89 1cwvA1 ASN 821 HD22 0.14 0.05 -0.19 -0.04 7.74 7.70 1cwvA1 ALA 822 H -0.73 0.37 -0.02 -0.55 8.40 7.48 1cwvA1 ALA 822 HA -1.25 0.07 0.50 -0.75 4.34 2.90 1cwvA1 ALA 822 HB3 -2.69 -0.03 0.10 -0.04 1.41 -1.25 1cwvA1 THR 823 H 0.20 0.22 0.26 -0.55 8.28 8.41 1cwvA1 THR 823 HA 0.10 0.24 0.80 -0.75 4.39 4.77 1cwvA1 THR 823 HB 0.03 0.05 -0.16 -0.04 4.32 4.20 1cwvA1 THR 823 HG23 0.20 -0.01 -0.02 -0.04 1.22 1.35 1cwvA1 PHE 824 H -0.20 0.66 0.42 -0.55 8.34 8.66 1cwvA1 PHE 824 HA 0.06 0.17 0.83 -0.75 4.62 4.92 1cwvA1 PHE 824 HB2 -0.10 0.01 -0.08 -0.04 3.15 2.93 1cwvA1 PHE 824 HB3 0.18 0.04 -0.15 -0.04 3.06 3.09 1cwvA1 PHE 824 HD2 0.24 -0.04 -0.31 -0.04 7.28 7.13 1cwvA1 PHE 824 HE2 0.04 -0.01 -0.14 -0.04 7.38 7.23 1cwvA1 PHE 824 HZ -0.25 0.02 -0.13 -0.04 7.32 6.92 1cwvA1 GLN 825 H 0.04 0.63 0.31 -0.55 8.47 8.90 1cwvA1 GLN 825 HA -0.18 0.30 1.23 -0.75 4.36 4.96 1cwvA1 GLN 825 HB2 -0.10 -0.05 -0.02 -0.04 2.15 1.94 1cwvA1 GLN 825 HB3 -0.08 -0.08 0.18 -0.04 2.02 1.99 1cwvA1 GLN 825 HG2 -0.13 0.09 -0.22 -0.04 2.40 2.10 1cwvA1 GLN 825 HG3 -0.23 0.09 -0.20 -0.04 2.39 2.01 1cwvA1 GLN 825 HE21 -0.08 -0.11 0.01 -0.04 6.97 6.74 1cwvA1 GLN 825 HE22 -0.16 0.61 0.12 -0.04 7.69 8.21 1cwvA1 LEU 826 H -0.15 0.46 0.27 -0.55 8.37 8.40 1cwvA1 LEU 826 HA -0.01 0.07 0.60 -0.75 4.35 4.25 1cwvA1 LEU 826 HB2 0.03 0.03 0.13 -0.04 1.64 1.78 1cwvA1 LEU 826 HB3 0.21 -0.04 -0.02 -0.04 1.64 1.75 1cwvA1 LEU 826 HG 0.21 0.02 0.01 -0.04 1.64 1.84 1cwvA1 LEU 826 HD13 0.45 -0.00 -0.04 -0.04 0.93 1.29 1cwvA1 LEU 826 HD23 -0.15 -0.00 -0.05 -0.04 0.89 0.64 1cwvA1 GLN 827 H -0.00 0.59 0.35 -0.55 8.47 8.86 1cwvA1 GLN 827 HA 0.06 0.17 0.93 -0.75 4.36 4.77 1cwvA1 GLN 827 HB2 -0.02 0.05 -0.14 -0.04 2.15 2.00 1cwvA1 GLN 827 HB3 -0.02 0.09 -0.00 -0.04 2.02 2.05 1cwvA1 GLN 827 HG2 0.03 -0.13 -0.67 -0.04 2.40 1.60 1cwvA1 GLN 827 HG3 0.02 -0.08 -0.37 -0.04 2.39 1.92 1cwvA1 GLN 827 HE21 -0.02 0.09 -0.20 -0.04 6.97 6.79 1cwvA1 GLN 827 HE22 -0.01 -0.08 -0.27 -0.04 7.69 7.29 1cwvA1 MET 828 H 0.16 0.23 0.01 -0.55 8.47 8.32 1cwvA1 MET 828 HA 0.05 0.18 0.88 -0.75 4.52 4.87 1cwvA1 MET 828 HB2 0.22 -0.01 -0.08 -0.04 2.15 2.25 1cwvA1 MET 828 HB3 0.04 0.03 -0.12 -0.04 2.03 1.93 1cwvA1 MET 828 HG2 0.33 0.01 -0.21 -0.04 2.63 2.71 1cwvA1 MET 828 HG3 -0.56 0.06 -0.16 -0.04 2.56 1.86 1cwvA1 MET 828 HE3 -0.62 -0.00 -0.21 -0.04 2.10 1.23 1cwvA1 ASP 829 H 0.05 0.88 0.37 -0.55 8.40 9.16 1cwvA1 ASP 829 HA 0.06 0.05 0.37 -0.75 4.63 4.36 1cwvA1 ASP 829 HB2 0.13 0.08 -0.06 -0.04 2.71 2.81 1cwvA1 ASP 829 HB3 0.09 0.04 0.13 -0.04 2.70 2.91 1cwvA1 ASN 830 H 0.04 0.05 -0.19 -0.55 8.53 7.88 1cwvA1 ASN 830 HA 0.02 -0.01 0.18 -0.75 4.76 4.20 1cwvA1 ASN 830 HB2 0.03 0.15 -0.09 -0.04 2.88 2.94 1cwvA1 ASN 830 HB3 0.02 -0.00 0.15 -0.04 2.79 2.91 1cwvA1 ASN 830 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 1cwvA1 ASN 830 HD22 0.01 0.03 0.03 -0.04 7.74 7.76 1cwvA1 ASP 831 H 0.06 0.49 -0.57 -0.55 8.40 7.83 1cwvA1 ASP 831 HA 0.02 0.05 0.47 -0.75 4.63 4.42 1cwvA1 ASP 831 HB2 0.03 0.20 -0.14 -0.04 2.71 2.76 1cwvA1 ASP 831 HB3 0.05 -0.00 0.07 -0.04 2.70 2.78 1cwvA1 VAL 832 H 0.02 0.23 0.09 -0.55 8.24 8.03 1cwvA1 VAL 832 HA 0.07 0.05 0.45 -0.75 4.13 3.94 1cwvA1 VAL 832 HB -0.02 0.11 0.14 -0.04 2.12 2.31 1cwvA1 VAL 832 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.92 1cwvA1 VAL 832 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 1cwvA1 ALA 833 H 0.04 0.05 -0.47 -0.55 8.40 7.47 1cwvA1 ALA 833 HA 0.04 0.10 0.45 -0.75 4.34 4.17 1cwvA1 ALA 833 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1cwvA1 ASN 834 H 0.10 0.51 -0.27 -0.55 8.53 8.33 1cwvA1 ASN 834 HA 0.11 0.08 0.46 -0.75 4.76 4.66 1cwvA1 ASN 834 HB2 0.17 0.35 0.11 -0.04 2.88 3.46 1cwvA1 ASN 834 HB3 0.23 -0.10 -0.00 -0.04 2.79 2.89 1cwvA1 ASN 834 HD21 0.07 -0.04 0.05 -0.04 7.03 7.07 1cwvA1 ASN 834 HD22 0.10 0.22 0.12 -0.04 7.74 8.13 1cwvA1 ASN 835 H 0.20 0.37 -0.36 -0.55 8.53 8.19 1cwvA1 ASN 835 HA 0.65 -0.02 0.32 -0.75 4.76 4.97 1cwvA1 ASN 835 HB2 0.16 0.13 0.09 -0.04 2.88 3.22 1cwvA1 ASN 835 HB3 0.41 -0.04 -0.14 -0.04 2.79 2.98 1cwvA1 ASN 835 HD21 -0.04 0.12 0.19 -0.04 7.03 7.26 1cwvA1 ASN 835 HD22 -0.17 0.53 0.10 -0.04 7.74 8.15 1cwvA1 THR 836 H 0.17 0.24 -0.33 -0.55 8.28 7.81 1cwvA1 THR 836 HA 0.22 0.22 0.53 -0.75 4.39 4.61 1cwvA1 THR 836 HB 0.07 -0.03 0.17 -0.04 4.32 4.48 1cwvA1 THR 836 HG23 0.07 -0.01 0.05 -0.04 1.22 1.29 1cwvA1 GLN 837 H 0.15 0.40 -0.64 -0.55 8.47 7.83 1cwvA1 GLN 837 HA -0.12 0.10 0.65 -0.75 4.36 4.23 1cwvA1 GLN 837 HB2 -0.21 0.30 0.11 -0.04 2.15 2.31 1cwvA1 GLN 837 HB3 -0.48 -0.16 0.14 -0.04 2.02 1.47 1cwvA1 GLN 837 HG2 -0.11 -0.05 0.03 -0.04 2.40 2.24 1cwvA1 GLN 837 HG3 -0.03 -0.02 -0.07 -0.04 2.39 2.23 1cwvA1 GLN 837 HE21 0.06 -0.04 -0.00 -0.04 6.97 6.94 1cwvA1 GLN 837 HE22 0.03 0.02 -0.01 -0.04 7.69 7.70 1cwvA1 TYR 838 H 0.19 0.52 -0.19 -0.55 8.29 8.26 1cwvA1 TYR 838 HA -0.11 0.21 1.05 -0.75 4.56 4.96 1cwvA1 TYR 838 HB2 -0.57 0.05 -0.08 -0.04 3.06 2.43 1cwvA1 TYR 838 HB3 -0.55 -0.07 -0.16 -0.04 2.98 2.16 1cwvA1 TYR 838 HD2 -0.02 0.04 -0.47 -0.04 7.15 6.65 1cwvA1 TYR 838 HE2 0.05 0.01 -0.15 -0.04 6.85 6.72 1cwvA1 GLU 839 H -0.06 0.61 0.30 -0.55 8.60 8.91 1cwvA1 GLU 839 HA 0.08 0.11 0.82 -0.75 4.29 4.55 1cwvA1 GLU 839 HB2 -0.02 0.05 0.15 -0.04 2.09 2.23 1cwvA1 GLU 839 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.95 1cwvA1 GLU 839 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 1cwvA1 GLU 839 HG3 0.04 0.04 0.00 -0.04 2.34 2.38 1cwvA1 TRP 840 H 0.33 0.16 0.13 -0.55 7.97 8.04 1cwvA1 TRP 840 HA 0.06 0.38 1.05 -0.75 4.62 5.35 1cwvA1 TRP 840 HB2 0.04 0.05 0.01 -0.04 3.23 3.29 1cwvA1 TRP 840 HB3 0.04 -0.05 -0.08 -0.04 3.23 3.10 1cwvA1 TRP 840 HD1 0.07 0.08 -0.02 -0.04 7.22 7.31 1cwvA1 TRP 840 HE1 0.13 0.36 -0.04 -0.04 10.20 10.61 1cwvA1 TRP 840 HE3 0.05 0.04 -0.17 -0.04 7.59 7.46 1cwvA1 TRP 840 HZ2 0.01 -0.06 -0.10 -0.04 7.44 7.24 1cwvA1 TRP 840 HZ3 0.04 -0.01 -0.16 -0.04 7.13 6.95 1cwvA1 TRP 840 HH2 -0.04 -0.07 -0.22 -0.04 7.19 6.82 1cwvA1 SER 841 H 0.22 0.53 0.35 -0.55 8.46 9.01 1cwvA1 SER 841 HA 0.14 0.12 0.69 -0.75 4.49 4.68 1cwvA1 SER 841 HB2 0.07 0.02 0.08 -0.04 3.95 4.08 1cwvA1 SER 841 HB3 0.07 0.06 -0.29 -0.04 3.93 3.73 1cwvA1 SER 842 H 0.09 0.23 0.22 -0.55 8.46 8.45 1cwvA1 SER 842 HA 0.13 0.24 1.06 -0.75 4.49 5.16 1cwvA1 SER 842 HB2 0.13 -0.02 -0.12 -0.04 3.95 3.90 1cwvA1 SER 842 HB3 0.09 -0.02 0.12 -0.04 3.93 4.07 1cwvA1 SER 843 H 0.06 0.53 0.31 -0.55 8.46 8.81 1cwvA1 SER 843 HA 0.04 0.14 0.63 -0.75 4.49 4.55 1cwvA1 SER 843 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 1cwvA1 SER 843 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 1cwvA1 PHE 844 H 0.12 0.12 -0.31 -0.55 8.34 7.72 1cwvA1 PHE 844 HA -0.07 0.19 0.80 -0.75 4.62 4.77 1cwvA1 PHE 844 HB2 -0.17 0.02 -0.17 -0.04 3.15 2.78 1cwvA1 PHE 844 HB3 -0.11 -0.03 0.15 -0.04 3.06 3.02 1cwvA1 PHE 844 HD2 -0.15 0.03 0.00 -0.04 7.28 7.12 1cwvA1 PHE 844 HE2 -0.23 0.13 0.01 -0.04 7.38 7.25 1cwvA1 PHE 844 HZ -0.20 0.01 -0.05 -0.04 7.32 7.04 1cwvA1 THR 845 H -0.14 0.24 0.03 -0.55 8.28 7.87 1cwvA1 THR 845 HA -0.05 0.09 0.81 -0.75 4.39 4.49 1cwvA1 THR 845 HB -0.02 0.00 0.05 -0.04 4.32 4.31 1cwvA1 THR 845 HG23 0.03 0.09 -0.07 -0.04 1.22 1.22 1cwvA1 PRO 846 HA 0.00 0.09 0.27 -0.51 4.44 4.29 1cwvA1 PRO 846 HB2 0.09 0.04 -0.03 -0.04 2.28 2.34 1cwvA1 PRO 846 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 1cwvA1 PRO 846 HG2 0.07 0.03 -0.03 -0.04 2.03 2.05 1cwvA1 PRO 846 HG3 0.00 0.05 0.05 -0.04 2.03 2.08 1cwvA1 PRO 846 HD2 -0.17 0.08 0.23 -0.04 3.68 3.78 1cwvA1 PRO 846 HD3 -0.10 0.13 0.26 -0.04 3.65 3.91 1cwvA1 ASN 847 H -0.10 0.19 -0.19 -0.55 8.53 7.88 1cwvA1 ASN 847 HA 0.25 -0.15 0.39 -0.75 4.76 4.49 1cwvA1 ASN 847 HB2 0.19 0.07 -0.05 -0.04 2.88 3.05 1cwvA1 ASN 847 HB3 0.25 0.25 -0.10 -0.04 2.79 3.14 1cwvA1 ASN 847 HD21 -0.06 -0.08 -0.07 -0.04 7.03 6.78 1cwvA1 ASN 847 HD22 0.17 0.64 -0.09 -0.04 7.74 8.41 1cwvA1 VAL 848 H 0.11 0.44 -0.16 -0.55 8.24 8.07 1cwvA1 VAL 848 HA 0.17 0.18 1.02 -0.75 4.13 4.74 1cwvA1 VAL 848 HB 0.20 0.04 0.14 -0.04 2.12 2.46 1cwvA1 VAL 848 HG13 0.28 -0.03 -0.22 -0.04 0.97 0.96 1cwvA1 VAL 848 HG23 0.28 -0.02 -0.15 -0.04 0.95 1.03 1cwvA1 SER 849 H 0.06 0.66 0.28 -0.55 8.46 8.92 1cwvA1 SER 849 HA 0.05 0.12 1.00 -0.75 4.49 4.90 1cwvA1 SER 849 HB2 0.01 0.07 0.13 -0.04 3.95 4.13 1cwvA1 SER 849 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 1cwvA1 VAL 850 H 0.04 0.27 0.19 -0.55 8.24 8.19 1cwvA1 VAL 850 HA -0.08 0.47 0.86 -0.75 4.13 4.63 1cwvA1 VAL 850 HB 0.09 -0.01 -0.28 -0.04 2.12 1.88 1cwvA1 VAL 850 HG13 0.20 0.00 -0.30 -0.04 0.97 0.83 1cwvA1 VAL 850 HG23 -0.04 0.04 -0.23 -0.04 0.95 0.67 1cwvA1 ASN 851 H -0.15 0.27 0.19 -0.55 8.53 8.29 1cwvA1 ASN 851 HA -0.00 0.27 0.89 -0.75 4.76 5.17 1cwvA1 ASN 851 HB2 -0.04 -0.05 0.23 -0.04 2.88 2.98 1cwvA1 ASN 851 HB3 -0.05 0.10 0.06 -0.04 2.79 2.86 1cwvA1 ASN 851 HD21 -0.11 0.03 0.00 -0.04 7.03 6.92 1cwvA1 ASN 851 HD22 -0.07 0.08 0.02 -0.04 7.74 7.73 1cwvA1 ASP 852 H -0.01 0.18 0.18 -0.55 8.40 8.21 1cwvA1 ASP 852 HA 0.19 0.18 0.53 -0.75 4.63 4.78 1cwvA1 ASP 852 HB2 0.04 -0.01 0.08 -0.04 2.71 2.77 1cwvA1 ASP 852 HB3 0.12 0.11 0.20 -0.04 2.70 3.09 1cwvA1 GLN 853 H -0.21 -0.06 -0.41 -0.55 8.47 7.24 1cwvA1 GLN 853 HA -0.12 0.26 0.75 -0.75 4.36 4.50 1cwvA1 GLN 853 HB2 -0.18 -0.07 0.00 -0.04 2.15 1.86 1cwvA1 GLN 853 HB3 -0.13 0.06 0.11 -0.04 2.02 2.02 1cwvA1 GLN 853 HG2 -0.06 -0.13 -0.12 -0.04 2.40 2.05 1cwvA1 GLN 853 HG3 -0.06 0.03 -0.02 -0.04 2.39 2.29 1cwvA1 GLN 853 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 1cwvA1 GLN 853 HE22 -0.01 -0.04 -0.06 -0.04 7.69 7.55 1cwvA1 GLY 854 H -1.03 0.35 -0.25 -0.55 8.43 6.96 1cwvA1 GLY 854 HA2 -2.18 0.06 0.23 -0.51 4.01 1.60 1cwvA1 GLY 854 HA3 -1.68 0.16 0.49 -0.51 4.01 2.48 1cwvA1 GLN 855 H -0.41 -0.14 -0.25 -0.55 8.47 7.12 1cwvA1 GLN 855 HA -0.26 0.22 0.68 -0.75 4.36 4.24 1cwvA1 GLN 855 HB2 -0.19 -0.02 -0.03 -0.04 2.15 1.88 1cwvA1 GLN 855 HB3 -0.16 -0.12 0.09 -0.04 2.02 1.78 1cwvA1 GLN 855 HG2 -0.09 -0.02 -0.08 -0.04 2.40 2.17 1cwvA1 GLN 855 HG3 -0.12 0.09 -0.20 -0.04 2.39 2.12 1cwvA1 GLN 855 HE21 -0.04 -0.04 -0.27 -0.04 6.97 6.58 1cwvA1 GLN 855 HE22 -0.06 0.06 -0.22 -0.04 7.69 7.43 1cwvA1 VAL 856 H -0.45 0.84 0.47 -0.55 8.24 8.55 1cwvA1 VAL 856 HA -0.21 0.35 1.06 -0.75 4.13 4.57 1cwvA1 VAL 856 HB -1.74 -0.02 0.19 -0.04 2.12 0.51 1cwvA1 VAL 856 HG13 -0.18 -0.00 -0.23 -0.04 0.97 0.52 1cwvA1 VAL 856 HG23 -0.15 0.00 -0.09 -0.04 0.95 0.66 1cwvA1 THR 857 H -0.08 0.63 0.31 -0.55 8.28 8.59 1cwvA1 THR 857 HA -0.08 0.32 1.20 -0.75 4.39 5.07 1cwvA1 THR 857 HB -0.04 0.07 -0.01 -0.04 4.32 4.29 1cwvA1 THR 857 HG23 -0.06 -0.04 -0.21 -0.04 1.22 0.87 1cwvA1 ILE 858 H -0.10 0.67 0.29 -0.55 8.25 8.56 1cwvA1 ILE 858 HA 0.11 0.25 0.94 -0.75 4.18 4.72 1cwvA1 ILE 858 HB -0.21 -0.01 0.19 -0.04 1.89 1.82 1cwvA1 ILE 858 HG12 -0.02 0.06 -0.01 -0.04 1.49 1.48 1cwvA1 ILE 858 HG13 -0.01 -0.07 0.01 -0.04 1.21 1.10 1cwvA1 ILE 858 HG23 0.32 -0.03 -0.13 -0.04 0.93 1.05 1cwvA1 ILE 858 HD13 0.31 0.01 -0.12 -0.04 0.88 1.03 1cwvA1 THR 859 H 0.13 0.69 0.46 -0.55 8.28 9.01 1cwvA1 THR 859 HA -0.05 0.06 1.07 -0.75 4.39 4.71 1cwvA1 THR 859 HB 0.00 0.04 -0.13 -0.04 4.32 4.19 1cwvA1 THR 859 HG23 0.24 0.03 -0.22 -0.04 1.22 1.23 1cwvA1 TYR 860 H 0.20 0.34 0.36 -0.55 8.29 8.63 1cwvA1 TYR 860 HA -0.15 0.12 0.69 -0.75 4.56 4.46 1cwvA1 TYR 860 HB2 -0.07 -0.05 0.01 -0.04 3.06 2.90 1cwvA1 TYR 860 HB3 -0.22 0.01 0.08 -0.04 2.98 2.82 1cwvA1 TYR 860 HD2 -0.05 -0.06 -0.10 -0.04 7.15 6.90 1cwvA1 TYR 860 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1cwvA1 GLN 861 H -1.05 0.09 0.08 -0.55 8.47 7.04 1cwvA1 GLN 861 HA -0.25 0.04 0.31 -0.75 4.36 3.70 1cwvA1 GLN 861 HB2 -0.28 0.10 0.05 -0.04 2.15 1.97 1cwvA1 GLN 861 HB3 -1.73 -0.03 0.05 -0.04 2.02 0.27 1cwvA1 GLN 861 HG2 -0.43 -0.11 0.02 -0.04 2.40 1.84 1cwvA1 GLN 861 HG3 -0.16 0.08 -0.27 -0.04 2.39 2.00 1cwvA1 GLN 861 HE21 -0.28 0.01 -0.04 -0.04 6.97 6.61 1cwvA1 GLN 861 HE22 -0.69 -0.05 -0.01 -0.04 7.69 6.91 1cwvA1 THR 862 H 0.07 0.12 0.09 -0.55 8.28 8.02 1cwvA1 THR 862 HA -0.09 0.17 0.77 -0.75 4.39 4.49 1cwvA1 THR 862 HB -0.40 -0.03 0.13 -0.04 4.32 3.99 1cwvA1 THR 862 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.07 1cwvA1 TYR 863 H -0.77 0.07 0.15 -0.55 8.29 7.19 1cwvA1 TYR 863 HA -0.01 0.14 0.68 -0.75 4.56 4.62 1cwvA1 TYR 863 HB2 -0.03 -0.00 0.14 -0.04 3.06 3.12 1cwvA1 TYR 863 HB3 -0.03 0.04 -0.18 -0.04 2.98 2.77 1cwvA1 TYR 863 HD2 -0.01 0.02 -0.25 -0.04 7.15 6.87 1cwvA1 TYR 863 HE2 0.10 -0.00 -0.06 -0.04 6.85 6.84 1cwvA1 SER 864 H -0.61 0.14 0.19 -0.55 8.46 7.63 1cwvA1 SER 864 HA -0.83 0.15 0.55 -0.75 4.49 3.60 1cwvA1 SER 864 HB2 -0.37 -0.08 0.18 -0.04 3.95 3.65 1cwvA1 SER 864 HB3 -0.09 0.08 -0.18 -0.04 3.93 3.70 1cwvA1 GLU 865 H -0.80 0.08 0.14 -0.55 8.60 7.48 1cwvA1 GLU 865 HA -0.54 0.19 0.60 -0.75 4.29 3.78 1cwvA1 GLU 865 HB2 -0.21 -0.01 0.06 -0.04 2.09 1.88 1cwvA1 GLU 865 HB3 -0.27 -0.05 0.07 -0.04 1.99 1.70 1cwvA1 GLU 865 HG2 -0.21 0.04 -0.21 -0.04 2.34 1.91 1cwvA1 GLU 865 HG3 -0.13 0.03 -0.12 -0.04 2.34 2.08 1cwvA1 VAL 866 H -0.53 0.84 0.49 -0.55 8.24 8.50 1cwvA1 VAL 866 HA -0.35 0.12 0.88 -0.75 4.13 4.03 1cwvA1 VAL 866 HB -0.97 0.07 0.10 -0.04 2.12 1.28 1cwvA1 VAL 866 HG13 -0.20 -0.04 -0.10 -0.04 0.97 0.60 1cwvA1 VAL 866 HG23 -0.52 0.03 -0.15 -0.04 0.95 0.28 1cwvA1 ALA 867 H -0.12 0.10 0.18 -0.55 8.40 8.01 1cwvA1 ALA 867 HA -0.03 0.40 1.02 -0.75 4.34 4.98 1cwvA1 ALA 867 HB3 -0.03 -0.00 -0.12 -0.04 1.41 1.22 1cwvA1 VAL 868 H 0.25 0.63 0.29 -0.55 8.24 8.86 1cwvA1 VAL 868 HA 0.21 0.20 1.01 -0.75 4.13 4.80 1cwvA1 VAL 868 HB 0.48 -0.01 0.19 -0.04 2.12 2.74 1cwvA1 VAL 868 HG13 0.41 -0.00 -0.17 -0.04 0.97 1.16 1cwvA1 VAL 868 HG23 0.37 -0.01 -0.13 -0.04 0.95 1.13 1cwvA1 THR 869 H 0.15 0.82 0.34 -0.55 8.28 9.04 1cwvA1 THR 869 HA 0.04 0.23 1.27 -0.75 4.39 5.18 1cwvA1 THR 869 HB 0.02 -0.01 -0.01 -0.04 4.32 4.28 1cwvA1 THR 869 HG23 -0.06 0.01 -0.34 -0.04 1.22 0.79 1cwvA1 ALA 870 H -0.21 0.84 0.36 -0.55 8.40 8.85 1cwvA1 ALA 870 HA -0.88 0.25 0.88 -0.75 4.34 3.83 1cwvA1 ALA 870 HB3 -1.22 -0.02 -0.01 -0.04 1.41 0.12 1cwvA1 LYS 871 H -0.22 0.72 0.26 -0.55 8.42 8.62 1cwvA1 LYS 871 HA 0.01 0.13 1.03 -0.75 4.32 4.73 1cwvA1 LYS 871 HB2 -0.04 -0.05 -0.02 -0.04 1.87 1.72 1cwvA1 LYS 871 HB3 -0.04 -0.03 0.18 -0.04 1.79 1.86 1cwvA1 LYS 871 HG2 0.00 -0.02 -0.20 -0.04 1.46 1.20 1cwvA1 LYS 871 HG3 0.03 0.24 0.02 -0.04 1.46 1.70 1cwvA1 LYS 871 HD2 0.00 0.16 -0.01 -0.04 1.69 1.80 1cwvA1 LYS 871 HD3 -0.01 -0.09 -0.06 -0.04 1.68 1.48 1cwvA1 LYS 871 HE2 -0.00 -0.06 -0.05 -0.04 2.99 2.84 1cwvA1 LYS 871 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1cwvA1 SER 872 H 0.21 0.61 0.30 -0.55 8.46 9.03 1cwvA1 SER 872 HA -0.10 0.06 0.47 -0.75 4.49 4.16 1cwvA1 SER 872 HB2 0.33 -0.04 0.08 -0.04 3.95 4.28 1cwvA1 SER 872 HB3 0.24 0.39 0.19 -0.04 3.93 4.70 1cwvA1 LYS 873 H -0.28 0.64 0.40 -0.55 8.42 8.63 1cwvA1 LYS 873 HA -0.08 0.08 0.44 -0.75 4.32 4.00 1cwvA1 LYS 873 HB2 -0.18 -0.00 0.13 -0.04 1.87 1.78 1cwvA1 LYS 873 HB3 -0.11 -0.04 0.02 -0.04 1.79 1.62 1cwvA1 LYS 873 HG2 -0.05 -0.06 -0.13 -0.04 1.46 1.18 1cwvA1 LYS 873 HG3 -0.12 0.07 -0.37 -0.04 1.46 1.01 1cwvA1 LYS 873 HD2 -0.07 0.06 -0.08 -0.04 1.69 1.55 1cwvA1 LYS 873 HD3 -0.06 -0.08 -0.03 -0.04 1.68 1.47 1cwvA1 LYS 873 HE2 -0.00 -0.10 -0.06 -0.04 2.99 2.78 1cwvA1 LYS 873 HE3 0.02 0.05 -0.29 -0.04 2.99 2.73 1cwvA1 LYS 874 H -0.25 0.05 -0.05 -0.55 8.42 7.61 1cwvA1 LYS 874 HA -0.38 0.11 0.45 -0.75 4.32 3.74 1cwvA1 LYS 874 HB2 -0.38 -0.02 0.11 -0.04 1.87 1.55 1cwvA1 LYS 874 HB3 -0.88 -0.01 -0.05 -0.04 1.79 0.81 1cwvA1 LYS 874 HG2 -0.52 0.03 0.05 -0.04 1.46 0.98 1cwvA1 LYS 874 HG3 -0.49 -0.01 0.00 -0.04 1.46 0.93 1cwvA1 LYS 874 HD2 -1.47 -0.02 -0.11 -0.04 1.69 0.05 1cwvA1 LYS 874 HD3 -1.37 0.03 -0.09 -0.04 1.68 0.20 1cwvA1 LYS 874 HE2 -0.96 -0.01 -0.04 -0.04 2.99 1.94 1cwvA1 LYS 874 HE3 -1.34 -0.01 -0.07 -0.04 2.99 1.52 1cwvA1 PHE 875 H -0.02 0.04 -0.28 -0.55 8.34 7.53 1cwvA1 PHE 875 HA -0.05 0.23 0.84 -0.75 4.62 4.89 1cwvA1 PHE 875 HB2 -0.01 -0.03 0.19 -0.04 3.15 3.26 1cwvA1 PHE 875 HB3 0.00 -0.04 0.09 -0.04 3.06 3.07 1cwvA1 PHE 875 HD2 -0.10 0.01 -0.03 -0.04 7.28 7.13 1cwvA1 PHE 875 HE2 -0.21 0.19 -0.30 -0.04 7.38 7.03 1cwvA1 PHE 875 HZ -0.32 0.02 -0.31 -0.04 7.32 6.67 1cwvA1 PRO 876 HA 0.04 0.29 0.39 -0.51 4.44 4.65 1cwvA1 PRO 876 HB2 0.02 -0.04 -0.03 -0.04 2.28 2.18 1cwvA1 PRO 876 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1cwvA1 PRO 876 HG2 -0.02 -0.02 0.04 -0.04 2.03 1.99 1cwvA1 PRO 876 HG3 -0.04 0.20 0.01 -0.04 2.03 2.15 1cwvA1 PRO 876 HD2 0.02 0.01 0.13 -0.04 3.68 3.79 1cwvA1 PRO 876 HD3 -0.09 0.40 -0.46 -0.04 3.65 3.47 1cwvA1 SER 877 H 0.11 0.07 -0.32 -0.55 8.46 7.77 1cwvA1 SER 877 HA 0.04 0.09 0.43 -0.75 4.49 4.30 1cwvA1 SER 877 HB2 0.05 0.00 0.11 -0.04 3.95 4.07 1cwvA1 SER 877 HB3 0.07 -0.01 0.07 -0.04 3.93 4.02 1cwvA1 TYR 878 H 0.21 0.54 -0.37 -0.55 8.29 8.12 1cwvA1 TYR 878 HA 0.02 0.16 1.00 -0.75 4.56 4.98 1cwvA1 TYR 878 HB2 0.03 -0.10 0.03 -0.04 3.06 2.97 1cwvA1 TYR 878 HB3 0.09 0.01 0.12 -0.04 2.98 3.16 1cwvA1 TYR 878 HD2 0.02 -0.05 -0.12 -0.04 7.15 6.96 1cwvA1 TYR 878 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.77 1cwvA1 SER 879 H -0.56 0.31 0.25 -0.55 8.46 7.91 1cwvA1 SER 879 HA 0.02 0.14 0.82 -0.75 4.49 4.71 1cwvA1 SER 879 HB2 -0.07 0.02 -0.13 -0.04 3.95 3.72 1cwvA1 SER 879 HB3 -0.04 0.11 -0.24 -0.04 3.93 3.72 1cwvA1 VAL 880 H -0.12 0.71 0.35 -0.55 8.24 8.63 1cwvA1 VAL 880 HA -0.09 0.17 0.93 -0.75 4.13 4.40 1cwvA1 VAL 880 HB -0.10 -0.03 0.03 -0.04 2.12 1.97 1cwvA1 VAL 880 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.83 1cwvA1 VAL 880 HG23 0.12 -0.00 -0.22 -0.04 0.95 0.81 1cwvA1 SER 881 H 0.00 0.22 0.18 -0.55 8.46 8.32 1cwvA1 SER 881 HA 0.07 0.29 1.23 -0.75 4.49 5.33 1cwvA1 SER 881 HB2 0.01 -0.01 -0.05 -0.04 3.95 3.86 1cwvA1 SER 881 HB3 0.04 0.02 -0.16 -0.04 3.93 3.79 1cwvA1 TYR 882 H 0.28 0.76 0.34 -0.55 8.29 9.13 1cwvA1 TYR 882 HA 0.14 0.16 1.01 -0.75 4.56 5.11 1cwvA1 TYR 882 HB2 0.21 -0.05 0.04 -0.04 3.06 3.21 1cwvA1 TYR 882 HB3 0.32 -0.03 0.18 -0.04 2.98 3.41 1cwvA1 TYR 882 HD2 0.27 -0.06 -0.03 -0.04 7.15 7.29 1cwvA1 TYR 882 HE2 0.01 0.12 0.02 -0.04 6.85 6.96 1cwvA1 ARG 883 H -0.27 0.18 0.16 -0.55 8.46 7.98 1cwvA1 ARG 883 HA -0.10 0.32 1.11 -0.75 4.34 4.92 1cwvA1 ARG 883 HB2 -0.10 -0.02 0.10 -0.04 1.90 1.83 1cwvA1 ARG 883 HB3 -0.09 0.02 -0.04 -0.04 1.80 1.64 1cwvA1 ARG 883 HG2 -0.09 0.05 -0.13 -0.04 1.67 1.46 1cwvA1 ARG 883 HG3 -0.04 -0.09 -0.27 -0.04 1.67 1.23 1cwvA1 ARG 883 HD2 -0.04 0.00 -0.05 -0.04 3.22 3.09 1cwvA1 ARG 883 HD3 -0.05 -0.00 -0.09 -0.04 3.22 3.03 1cwvA1 PHE 884 H -0.28 0.59 0.40 -0.55 8.34 8.50 1cwvA1 PHE 884 HA -0.08 0.10 0.52 -0.75 4.62 4.40 1cwvA1 PHE 884 HB2 -0.01 0.09 -0.03 -0.04 3.15 3.16 1cwvA1 PHE 884 HB3 -0.11 0.18 -0.13 -0.04 3.06 2.96 1cwvA1 PHE 884 HD2 0.08 0.03 -0.28 -0.04 7.28 7.07 1cwvA1 PHE 884 HE2 0.28 -0.04 -0.12 -0.04 7.38 7.46 1cwvA1 PHE 884 HZ 0.28 -0.04 -0.13 -0.04 7.32 7.39 1cwvA1 TYR 885 H 0.25 0.28 -0.05 -0.55 8.29 8.22 1cwvA1 TYR 885 HA -0.08 0.18 0.78 -0.75 4.56 4.69 1cwvA1 TYR 885 HB2 -0.06 -0.09 -0.23 -0.04 3.06 2.63 1cwvA1 TYR 885 HB3 -0.00 0.01 0.08 -0.04 2.98 3.03 1cwvA1 TYR 885 HD2 -0.03 0.12 -0.25 -0.04 7.15 6.95 1cwvA1 TYR 885 HE2 -0.01 0.00 -0.16 -0.04 6.85 6.63 1cwvA1 PRO 886 HA 0.17 0.13 0.47 -0.51 4.44 4.70 1cwvA1 PRO 886 HB2 0.25 -0.08 -0.13 -0.04 2.28 2.28 1cwvA1 PRO 886 HB3 0.24 0.02 -0.22 -0.04 2.02 2.02 1cwvA1 PRO 886 HG2 0.36 -0.04 -0.07 -0.04 2.03 2.24 1cwvA1 PRO 886 HG3 0.44 0.14 -0.09 -0.04 2.03 2.48 1cwvA1 PRO 886 HD2 0.14 0.09 0.08 -0.04 3.68 3.94 1cwvA1 PRO 886 HD3 0.38 0.09 -0.22 -0.04 3.65 3.86 1cwvA1 ASN 887 H 0.11 0.59 0.39 -0.55 8.53 9.07 1cwvA1 ASN 887 HA 0.09 0.34 0.87 -0.75 4.76 5.31 1cwvA1 ASN 887 HB2 0.00 -0.05 0.18 -0.04 2.88 2.98 1cwvA1 ASN 887 HB3 -0.07 0.06 -0.01 -0.04 2.79 2.73 1cwvA1 ASN 887 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.97 1cwvA1 ASN 887 HD22 -0.05 0.01 0.01 -0.04 7.74 7.68 1cwvA1 ARG 888 H 0.17 0.28 0.25 -0.55 8.46 8.61 1cwvA1 ARG 888 HA 0.19 0.25 0.89 -0.75 4.34 4.92 1cwvA1 ARG 888 HB2 0.12 -0.02 0.09 -0.04 1.90 2.05 1cwvA1 ARG 888 HB3 0.12 -0.05 -0.08 -0.04 1.80 1.75 1cwvA1 ARG 888 HG2 0.08 0.04 -0.46 -0.04 1.67 1.29 1cwvA1 ARG 888 HG3 0.07 -0.03 -0.11 -0.04 1.67 1.56 1cwvA1 ARG 888 HD2 0.08 -0.10 -0.11 -0.04 3.22 3.05 1cwvA1 ARG 888 HD3 0.13 0.03 -0.15 -0.04 3.22 3.19 1cwvA1 TRP 889 H 0.38 0.80 0.23 -0.55 7.97 8.83 1cwvA1 TRP 889 HA 0.14 0.19 0.96 -0.75 4.62 5.16 1cwvA1 TRP 889 HB2 0.13 -0.05 -0.04 -0.04 3.23 3.24 1cwvA1 TRP 889 HB3 0.16 0.07 0.17 -0.04 3.23 3.59 1cwvA1 TRP 889 HD1 0.17 -0.05 -0.10 -0.04 7.22 7.20 1cwvA1 TRP 889 HE1 -0.03 -0.02 -0.09 -0.04 10.20 10.02 1cwvA1 TRP 889 HE3 0.09 0.02 -0.23 -0.04 7.59 7.43 1cwvA1 TRP 889 HZ2 0.05 0.04 -0.01 -0.04 7.44 7.48 1cwvA1 TRP 889 HZ3 0.01 0.09 -0.58 -0.04 7.13 6.61 1cwvA1 TRP 889 HH2 -0.04 0.14 -0.53 -0.04 7.19 6.71 1cwvA1 ILE 890 H -0.19 0.70 0.35 -0.55 8.25 8.56 1cwvA1 ILE 890 HA -0.02 0.26 0.91 -0.75 4.18 4.57 1cwvA1 ILE 890 HB -0.21 0.05 0.10 -0.04 1.89 1.79 1cwvA1 ILE 890 HG12 -0.14 -0.06 -0.04 -0.04 1.49 1.20 1cwvA1 ILE 890 HG13 -0.07 0.10 -0.01 -0.04 1.21 1.19 1cwvA1 ILE 890 HG23 -0.31 -0.02 -0.15 -0.04 0.93 0.41 1cwvA1 ILE 890 HD13 0.04 -0.03 -0.22 -0.04 0.88 0.62 1cwvA1 TYR 891 H -0.08 0.73 0.38 -0.55 8.29 8.77 1cwvA1 TYR 891 HA 0.24 -0.00 0.48 -0.75 4.56 4.52 1cwvA1 TYR 891 HB2 0.09 -0.04 0.13 -0.04 3.06 3.20 1cwvA1 TYR 891 HB3 -0.07 0.11 -0.15 -0.04 2.98 2.83 1cwvA1 TYR 891 HD2 0.13 0.17 -0.25 -0.04 7.15 7.16 1cwvA1 TYR 891 HE2 0.18 0.02 -0.17 -0.04 6.85 6.85 1cwvA1 ASP 892 H -0.11 0.10 0.17 -0.55 8.40 8.02 1cwvA1 ASP 892 HA -0.07 0.22 0.85 -0.75 4.63 4.87 1cwvA1 ASP 892 HB2 -0.24 0.14 0.14 -0.04 2.71 2.72 1cwvA1 ASP 892 HB3 -0.95 0.01 0.09 -0.04 2.70 1.81 1cwvA1 GLY 893 H 0.03 0.39 0.16 -0.55 8.43 8.46 1cwvA1 GLY 893 HA2 0.11 0.21 0.84 -0.51 4.01 4.66 1cwvA1 GLY 893 HA3 0.07 0.02 0.28 -0.51 4.01 3.88 1cwvA1 GLY 894 H -0.01 0.08 -0.24 -0.55 8.43 7.71 1cwvA1 GLY 894 HA2 0.01 -0.03 0.35 -0.51 4.01 3.84 1cwvA1 GLY 894 HA3 0.05 0.23 0.90 -0.51 4.01 4.68 1cwvA1 ARG 895 H 0.00 0.09 0.18 -0.55 8.46 8.18 1cwvA1 ARG 895 HA -0.09 0.23 0.82 -0.75 4.34 4.55 1cwvA1 ARG 895 HB2 -0.04 -0.05 0.12 -0.04 1.90 1.90 1cwvA1 ARG 895 HB3 -0.04 0.00 0.04 -0.04 1.80 1.76 1cwvA1 ARG 895 HG2 -0.19 0.05 0.03 -0.04 1.67 1.52 1cwvA1 ARG 895 HG3 -0.18 -0.01 -0.05 -0.04 1.67 1.39 1cwvA1 ARG 895 HD2 -0.07 -0.04 0.02 -0.04 3.22 3.10 1cwvA1 ARG 895 HD3 -0.11 0.07 0.02 -0.04 3.22 3.16 1cwvA1 SER 896 H 0.07 -0.03 0.01 -0.55 8.46 7.96 1cwvA1 SER 896 HA 0.12 0.09 0.56 -0.75 4.49 4.51 1cwvA1 SER 896 HB2 0.06 0.01 -0.00 -0.04 3.95 3.98 1cwvA1 SER 896 HB3 0.05 0.05 0.03 -0.04 3.93 4.03 1cwvA1 LEU 897 H 0.04 0.09 0.12 -0.55 8.37 8.07 1cwvA1 LEU 897 HA -0.16 0.14 0.31 -0.75 4.35 3.88 1cwvA1 LEU 897 HB2 -0.13 -0.01 0.12 -0.04 1.64 1.58 1cwvA1 LEU 897 HB3 -0.09 -0.02 0.01 -0.04 1.64 1.50 1cwvA1 LEU 897 HG -0.29 -0.08 -0.29 -0.04 1.64 0.93 1cwvA1 LEU 897 HD13 -1.21 0.03 -0.19 -0.04 0.93 -0.48 1cwvA1 LEU 897 HD23 -0.24 0.00 -0.05 -0.04 0.89 0.56 1cwvA1 VAL 898 H 0.12 0.67 0.33 -0.55 8.24 8.80 1cwvA1 VAL 898 HA 0.09 0.19 1.01 -0.75 4.13 4.66 1cwvA1 VAL 898 HB 0.08 -0.20 0.15 -0.04 2.12 2.10 1cwvA1 VAL 898 HG13 0.07 0.05 -0.24 -0.04 0.97 0.81 1cwvA1 VAL 898 HG23 0.18 0.07 -0.06 -0.04 0.95 1.10 1cwvA1 SER 899 H 0.07 0.08 0.19 -0.55 8.46 8.25 1cwvA1 SER 899 HA 0.23 0.33 0.57 -0.75 4.49 4.86 1cwvA1 SER 899 HB2 -0.02 0.07 0.21 -0.04 3.95 4.17 1cwvA1 SER 899 HB3 0.03 0.10 0.18 -0.04 3.93 4.19 1cwvA1 SER 900 H -0.38 0.27 0.18 -0.55 8.46 7.98 1cwvA1 SER 900 HA -1.71 0.13 0.44 -0.75 4.49 2.59 1cwvA1 SER 900 HB2 -1.52 0.06 0.07 -0.04 3.95 2.51 1cwvA1 SER 900 HB3 -1.40 0.07 0.13 -0.04 3.93 2.68 1cwvA1 LEU 901 H -0.33 0.09 -0.05 -0.55 8.37 7.53 1cwvA1 LEU 901 HA -0.32 0.15 0.40 -0.75 4.35 3.82 1cwvA1 LEU 901 HB2 -0.14 -0.08 0.09 -0.04 1.64 1.47 1cwvA1 LEU 901 HB3 -0.13 0.07 -0.02 -0.04 1.64 1.52 1cwvA1 LEU 901 HG -0.25 -0.03 0.07 -0.04 1.64 1.39 1cwvA1 LEU 901 HD13 -0.10 0.01 0.04 -0.04 0.93 0.84 1cwvA1 LEU 901 HD23 -0.17 0.03 0.04 -0.04 0.89 0.74 1cwvA1 GLU 902 H -0.13 -0.02 -0.35 -0.55 8.60 7.56 1cwvA1 GLU 902 HA -0.03 0.08 0.38 -0.75 4.29 3.96 1cwvA1 GLU 902 HB2 -0.02 -0.09 0.12 -0.04 2.09 2.06 1cwvA1 GLU 902 HB3 -0.00 0.17 0.09 -0.04 1.99 2.21 1cwvA1 GLU 902 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 1cwvA1 GLU 902 HG3 0.04 0.09 -0.16 -0.04 2.34 2.27 1cwvA1 ALA 903 H -0.13 0.51 -0.19 -0.55 8.40 8.05 1cwvA1 ALA 903 HA 0.08 0.04 0.32 -0.75 4.34 4.02 1cwvA1 ALA 903 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1cwvA1 SER 904 H -0.07 0.60 -0.24 -0.55 8.46 8.20 1cwvA1 SER 904 HA 0.20 -0.06 0.27 -0.75 4.49 4.15 1cwvA1 SER 904 HB2 -0.25 0.03 0.11 -0.04 3.95 3.80 1cwvA1 SER 904 HB3 -0.12 0.12 0.16 -0.04 3.93 4.04 1cwvA1 ARG 905 H -0.02 0.46 -0.16 -0.55 8.46 8.19 1cwvA1 ARG 905 HA 0.02 0.06 0.48 -0.75 4.34 4.14 1cwvA1 ARG 905 HB2 -0.00 0.07 0.19 -0.04 1.90 2.12 1cwvA1 ARG 905 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 1cwvA1 ARG 905 HG2 -0.00 0.00 0.03 -0.04 1.67 1.66 1cwvA1 ARG 905 HG3 -0.03 0.00 0.04 -0.04 1.67 1.64 1cwvA1 ARG 905 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1cwvA1 ARG 905 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1cwvA1 GLN 906 H 0.04 0.63 -0.03 -0.55 8.47 8.56 1cwvA1 GLN 906 HA 0.07 -0.00 0.30 -0.75 4.36 3.97 1cwvA1 GLN 906 HB2 0.06 0.02 0.12 -0.04 2.15 2.30 1cwvA1 GLN 906 HB3 0.08 0.01 0.07 -0.04 2.02 2.13 1cwvA1 GLN 906 HG2 0.08 0.51 0.21 -0.04 2.40 3.16 1cwvA1 GLN 906 HG3 0.10 -0.08 0.14 -0.04 2.39 2.50 1cwvA1 GLN 906 HE21 0.05 -0.08 -0.01 -0.04 6.97 6.89 1cwvA1 GLN 906 HE22 0.06 0.05 -0.09 -0.04 7.69 7.68 1cwvA1 CYS 907 H 0.08 0.45 -0.49 -0.55 8.50 7.99 1cwvA1 CYS 907 HA 0.11 0.13 0.70 -0.75 4.58 4.76 1cwvA1 CYS 907 HB2 0.07 0.08 -0.18 -0.04 2.97 2.90 1cwvA1 CYS 907 HB3 0.04 -0.06 -0.24 -0.04 2.97 2.66 1cwvA1 GLN 908 H 0.09 0.59 -0.38 -0.55 8.47 8.22 1cwvA1 GLN 908 HA 0.11 0.15 0.73 -0.75 4.36 4.59 1cwvA1 GLN 908 HB2 0.06 0.17 0.20 -0.04 2.15 2.55 1cwvA1 GLN 908 HB3 0.06 -0.08 0.23 -0.04 2.02 2.19 1cwvA1 GLN 908 HG2 0.07 0.09 0.06 -0.04 2.40 2.58 1cwvA1 GLN 908 HG3 0.08 -0.05 -0.17 -0.04 2.39 2.21 1cwvA1 GLN 908 HE21 0.05 -0.09 0.03 -0.04 6.97 6.92 1cwvA1 GLN 908 HE22 0.06 0.10 0.06 -0.04 7.69 7.87 1cwvA1 GLY 909 H 0.16 0.18 -0.41 -0.55 8.43 7.82 1cwvA1 GLY 909 HA2 0.08 0.12 0.51 -0.51 4.01 4.21 1cwvA1 GLY 909 HA3 0.11 0.01 0.22 -0.51 4.01 3.84 1cwvA1 SER 910 H 0.11 0.18 -0.09 -0.55 8.46 8.11 1cwvA1 SER 910 HA 0.05 0.21 0.75 -0.75 4.49 4.75 1cwvA1 SER 910 HB2 0.10 -0.03 -0.07 -0.04 3.95 3.91 1cwvA1 SER 910 HB3 0.06 -0.04 0.10 -0.04 3.93 4.00 1cwvA1 ASP 911 H 0.04 0.17 0.14 -0.55 8.40 8.21 1cwvA1 ASP 911 HA 0.05 0.14 0.43 -0.75 4.63 4.48 1cwvA1 ASP 911 HB2 0.04 -0.02 0.09 -0.04 2.71 2.77 1cwvA1 ASP 911 HB3 0.03 0.03 0.08 -0.04 2.70 2.80 1cwvA1 MET 912 H 0.07 -0.03 -0.32 -0.55 8.47 7.65 1cwvA1 MET 912 HA 0.07 0.21 0.77 -0.75 4.52 4.81 1cwvA1 MET 912 HB2 0.09 -0.02 0.05 -0.04 2.15 2.23 1cwvA1 MET 912 HB3 0.09 0.05 0.24 -0.04 2.03 2.36 1cwvA1 MET 912 HG2 0.05 -0.13 -0.03 -0.04 2.63 2.48 1cwvA1 MET 912 HG3 0.05 0.08 0.01 -0.04 2.56 2.66 1cwvA1 MET 912 HE3 0.05 0.01 0.02 -0.04 2.10 2.13 1cwvA1 SER 913 H 0.10 0.43 -0.41 -0.55 8.46 8.03 1cwvA1 SER 913 HA 0.18 0.25 1.01 -0.75 4.49 5.17 1cwvA1 SER 913 HB2 0.15 -0.28 0.11 -0.04 3.95 3.89 1cwvA1 SER 913 HB3 0.15 0.05 0.20 -0.04 3.93 4.30 1cwvA1 ALA 914 H 0.12 0.37 0.36 -0.55 8.40 8.70 1cwvA1 ALA 914 HA 0.08 0.04 0.25 -0.75 4.34 3.96 1cwvA1 ALA 914 HB3 0.06 0.04 -0.06 -0.04 1.41 1.41 1cwvA1 VAL 915 H 0.05 0.11 0.05 -0.55 8.24 7.90 1cwvA1 VAL 915 HA -0.01 0.18 0.57 -0.75 4.13 4.12 1cwvA1 VAL 915 HB -0.29 -0.06 -0.04 -0.04 2.12 1.69 1cwvA1 VAL 915 HG13 -0.24 0.05 -0.34 -0.04 0.97 0.40 1cwvA1 VAL 915 HG23 0.11 -0.01 -0.18 -0.04 0.95 0.83 1cwvA1 LEU 916 H -0.01 0.47 0.22 -0.55 8.37 8.50 1cwvA1 LEU 916 HA 0.01 0.02 0.27 -0.75 4.35 3.89 1cwvA1 LEU 916 HB2 -0.01 0.04 -0.10 -0.04 1.64 1.54 1cwvA1 LEU 916 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 1cwvA1 LEU 916 HG 0.01 0.18 -0.35 -0.04 1.64 1.44 1cwvA1 LEU 916 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1cwvA1 LEU 916 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.70 1cwvA1 GLU 917 H 0.01 0.13 0.12 -0.55 8.60 8.30 1cwvA1 GLU 917 HA -0.03 0.19 0.54 -0.75 4.29 4.23 1cwvA1 GLU 917 HB2 0.01 -0.09 0.05 -0.04 2.09 2.03 1cwvA1 GLU 917 HB3 0.01 -0.01 0.09 -0.04 1.99 2.03 1cwvA1 GLU 917 HG2 0.01 0.04 -0.00 -0.04 2.34 2.35 1cwvA1 GLU 917 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 1cwvA1 SER 918 H -0.02 0.98 0.37 -0.55 8.46 9.24 1cwvA1 SER 918 HA -0.00 0.03 0.38 -0.75 4.49 4.15 1cwvA1 SER 918 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.87 1cwvA1 SER 918 HB3 -0.00 -0.04 -0.13 -0.04 3.93 3.72 1cwvA1 SER 919 H 0.01 0.16 -0.09 -0.55 8.46 7.99 1cwvA1 SER 919 HA 0.01 0.11 0.34 -0.75 4.49 4.19 1cwvA1 SER 919 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1cwvA1 SER 919 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 1cwvA1 ARG 920 H 0.02 0.29 -0.80 -0.55 8.46 7.42 1cwvA1 ARG 920 HA 0.03 0.24 0.82 -0.75 4.34 4.68 1cwvA1 ARG 920 HB2 0.03 0.04 -0.02 -0.04 1.90 1.90 1cwvA1 ARG 920 HB3 0.04 0.00 0.09 -0.04 1.80 1.89 1cwvA1 ARG 920 HG2 0.02 -0.13 -0.26 -0.04 1.67 1.26 1cwvA1 ARG 920 HG3 0.03 0.00 -0.07 -0.04 1.67 1.59 1cwvA1 ARG 920 HD2 0.02 0.11 -0.19 -0.04 3.22 3.12 1cwvA1 ARG 920 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.09 1cwvA1 ALA 921 H 0.02 0.45 -0.03 -0.55 8.40 8.29 1cwvA1 ALA 921 HA 0.04 0.01 0.61 -0.75 4.34 4.25 1cwvA1 ALA 921 HB3 0.02 0.03 0.00 -0.04 1.41 1.41 1cwvA1 THR 922 H 0.04 0.55 0.07 -0.55 8.28 8.40 1cwvA1 THR 922 HA 0.16 -0.08 0.36 -0.75 4.39 4.08 1cwvA1 THR 922 HB 0.15 0.05 -0.01 -0.04 4.32 4.47 1cwvA1 THR 922 HG23 -0.07 -0.01 -0.36 -0.04 1.22 0.74 1cwvA1 ASN 923 H 0.10 0.05 0.16 -0.55 8.53 8.29 1cwvA1 ASN 923 HA 0.01 0.20 0.73 -0.75 4.76 4.95 1cwvA1 ASN 923 HB2 0.05 -0.04 -0.03 -0.04 2.88 2.82 1cwvA1 ASN 923 HB3 0.03 -0.00 0.10 -0.04 2.79 2.87 1cwvA1 ASN 923 HD21 0.01 0.07 -0.01 -0.04 7.03 7.05 1cwvA1 ASN 923 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.61 1cwvA1 GLY 924 H -0.01 -0.01 0.10 -0.55 8.43 7.96 1cwvA1 GLY 924 HA2 -0.15 0.08 0.36 -0.51 4.01 3.80 1cwvA1 GLY 924 HA3 -0.04 0.21 0.89 -0.51 4.01 4.56 1cwvA1 THR 925 H 0.10 0.13 -0.23 -0.55 8.28 7.73 1cwvA1 THR 925 HA 0.32 0.28 0.98 -0.75 4.39 5.21 1cwvA1 THR 925 HB 0.13 0.03 0.08 -0.04 4.32 4.52 1cwvA1 THR 925 HG23 0.07 0.00 -0.12 -0.04 1.22 1.13 1cwvA1 ARG 926 H 0.25 0.13 0.13 -0.55 8.46 8.42 1cwvA1 ARG 926 HA 0.09 0.13 0.74 -0.75 4.34 4.54 1cwvA1 ARG 926 HB2 -0.05 -0.04 0.09 -0.04 1.90 1.86 1cwvA1 ARG 926 HB3 0.07 -0.06 0.11 -0.04 1.80 1.89 1cwvA1 ARG 926 HG2 -0.06 -0.02 -0.07 -0.04 1.67 1.48 1cwvA1 ARG 926 HG3 0.25 0.08 -0.06 -0.04 1.67 1.90 1cwvA1 ARG 926 HD2 -0.19 0.13 -0.36 -0.04 3.22 2.76 1cwvA1 ARG 926 HD3 -0.70 -0.09 -0.01 -0.04 3.22 2.39 1cwvA1 ALA 927 H -0.02 0.74 0.38 -0.55 8.40 8.95 1cwvA1 ALA 927 HA -0.55 0.07 0.39 -0.75 4.34 3.50 1cwvA1 ALA 927 HB3 -0.13 0.05 -0.11 -0.04 1.41 1.17 1cwvA1 PRO 928 HA -0.35 0.06 0.53 -0.51 4.44 4.18 1cwvA1 PRO 928 HB2 -0.20 0.03 0.19 -0.04 2.28 2.25 1cwvA1 PRO 928 HB3 -0.55 0.04 0.12 -0.04 2.02 1.59 1cwvA1 PRO 928 HG2 -0.30 0.07 0.10 -0.04 2.03 1.85 1cwvA1 PRO 928 HG3 -0.48 -0.05 0.14 -0.04 2.03 1.60 1cwvA1 PRO 928 HD2 -0.47 0.14 0.13 -0.04 3.68 3.43 1cwvA1 PRO 928 HD3 -1.52 0.13 0.16 -0.04 3.65 2.39 1cwvA1 ASP 929 H -0.16 0.57 -0.36 -0.55 8.40 7.91 1cwvA1 ASP 929 HA -0.07 0.24 0.64 -0.75 4.63 4.68 1cwvA1 ASP 929 HB2 -0.03 0.05 0.09 -0.04 2.71 2.78 1cwvA1 ASP 929 HB3 -0.06 0.01 -0.11 -0.04 2.70 2.49 1cwvA1 GLY 930 H -0.06 0.06 -0.35 -0.55 8.43 7.53 1cwvA1 GLY 930 HA2 -0.02 -0.11 0.25 -0.51 4.01 3.62 1cwvA1 GLY 930 HA3 -0.01 0.17 0.34 -0.51 4.01 4.00 1cwvA1 THR 931 H 0.01 -0.03 -0.40 -0.55 8.28 7.31 1cwvA1 THR 931 HA 0.06 0.39 0.86 -0.75 4.39 4.94 1cwvA1 THR 931 HB 0.08 0.01 -0.68 -0.04 4.32 3.69 1cwvA1 THR 931 HG23 0.03 0.07 -0.28 -0.04 1.22 1.00 1cwvA1 LEU 932 H 0.09 0.73 0.26 -0.55 8.37 8.90 1cwvA1 LEU 932 HA 0.26 0.02 0.33 -0.75 4.35 4.20 1cwvA1 LEU 932 HB2 0.04 0.03 0.12 -0.04 1.64 1.78 1cwvA1 LEU 932 HB3 0.06 0.07 0.29 -0.04 1.64 2.01 1cwvA1 LEU 932 HG -0.08 0.03 -0.28 -0.04 1.64 1.27 1cwvA1 LEU 932 HD13 -0.18 -0.01 -0.09 -0.04 0.93 0.62 1cwvA1 LEU 932 HD23 -0.28 -0.01 -0.06 -0.04 0.89 0.51 1cwvA1 TRP 933 H 0.26 0.79 0.18 -0.55 7.97 8.65 1cwvA1 TRP 933 HA 0.04 0.18 0.43 -0.75 4.62 4.52 1cwvA1 TRP 933 HB2 -0.03 0.05 0.08 -0.04 3.23 3.29 1cwvA1 TRP 933 HB3 0.00 -0.08 0.08 -0.04 3.23 3.19 1cwvA1 TRP 933 HD1 -0.06 0.00 -0.13 -0.04 7.22 6.98 1cwvA1 TRP 933 HE1 -0.00 0.18 -0.13 -0.04 10.20 10.20 1cwvA1 TRP 933 HE3 0.02 -0.03 -0.56 -0.04 7.59 6.98 1cwvA1 TRP 933 HZ2 0.02 0.12 -0.20 -0.04 7.44 7.33 1cwvA1 TRP 933 HZ3 0.02 -0.18 -0.52 -0.04 7.13 6.41 1cwvA1 TRP 933 HH2 0.02 0.00 -0.09 -0.04 7.19 7.09 1cwvA1 GLY 934 H 0.24 0.04 -0.39 -0.55 8.43 7.78 1cwvA1 GLY 934 HA2 0.20 0.17 0.45 -0.51 4.01 4.32 1cwvA1 GLY 934 HA3 0.10 -0.02 0.29 -0.51 4.01 3.87 1cwvA1 GLU 935 H 0.01 0.48 -0.23 -0.55 8.60 8.32 1cwvA1 GLU 935 HA 0.08 0.06 0.56 -0.75 4.29 4.24 1cwvA1 GLU 935 HB2 -0.29 0.15 0.11 -0.04 2.09 2.02 1cwvA1 GLU 935 HB3 -0.59 -0.03 -0.03 -0.04 1.99 1.30 1cwvA1 GLU 935 HG2 -0.03 -0.08 0.05 -0.04 2.34 2.24 1cwvA1 GLU 935 HG3 -0.05 0.02 0.05 -0.04 2.34 2.32 1cwvA1 TRP 936 H 0.07 0.50 0.03 -0.55 7.97 8.03 1cwvA1 TRP 936 HA 0.09 0.18 0.90 -0.75 4.62 5.03 1cwvA1 TRP 936 HB2 -0.09 0.11 -0.05 -0.04 3.23 3.16 1cwvA1 TRP 936 HB3 0.02 -0.05 -0.04 -0.04 3.23 3.12 1cwvA1 TRP 936 HD1 0.02 0.10 0.02 -0.04 7.22 7.32 1cwvA1 TRP 936 HE1 -0.09 0.17 -0.19 -0.04 10.20 10.05 1cwvA1 TRP 936 HE3 0.10 0.05 0.01 -0.04 7.59 7.70 1cwvA1 TRP 936 HZ2 -0.37 0.13 0.02 -0.04 7.44 7.19 1cwvA1 TRP 936 HZ3 0.26 0.08 -0.24 -0.04 7.13 7.19 1cwvA1 TRP 936 HH2 0.15 0.00 -0.17 -0.04 7.19 7.13 1cwvA1 GLY 937 H -0.43 0.33 0.04 -0.55 8.43 7.83 1cwvA1 GLY 937 HA2 -2.04 0.05 0.32 -0.51 4.01 1.83 1cwvA1 GLY 937 HA3 -0.57 0.11 0.53 -0.51 4.01 3.58 1cwvA1 SER 938 H -0.15 0.12 0.14 -0.55 8.46 8.02 1cwvA1 SER 938 HA 0.15 0.10 0.43 -0.75 4.49 4.41 1cwvA1 SER 938 HB2 0.27 0.11 0.20 -0.04 3.95 4.49 1cwvA1 SER 938 HB3 0.06 0.01 0.13 -0.04 3.93 4.10 1cwvA1 LEU 939 H -0.20 0.14 0.14 -0.55 8.37 7.90 1cwvA1 LEU 939 HA -0.19 0.18 0.30 -0.75 4.35 3.88 1cwvA1 LEU 939 HB2 -0.75 -0.05 0.02 -0.04 1.64 0.82 1cwvA1 LEU 939 HB3 -1.72 -0.01 -0.03 -0.04 1.64 -0.16 1cwvA1 LEU 939 HG -1.09 -0.02 -0.03 -0.04 1.64 0.45 1cwvA1 LEU 939 HD13 -3.09 0.00 -0.11 -0.04 0.93 -2.31 1cwvA1 LEU 939 HD23 -0.94 0.05 -0.12 -0.04 0.89 -0.16 1cwvA1 THR 940 H 0.00 0.01 -0.45 -0.55 8.28 7.29 1cwvA1 THR 940 HA 0.15 0.22 0.37 -0.75 4.39 4.38 1cwvA1 THR 940 HB 0.08 0.06 0.06 -0.04 4.32 4.48 1cwvA1 THR 940 HG23 0.11 -0.04 -0.31 -0.04 1.22 0.94 1cwvA1 ALA 941 H -0.01 0.41 -0.63 -0.55 8.40 7.62 1cwvA1 ALA 941 HA -0.09 0.09 0.57 -0.75 4.34 4.16 1cwvA1 ALA 941 HB3 -0.26 0.01 0.07 -0.04 1.41 1.19 1cwvA1 TYR 942 H 0.15 0.46 -0.20 -0.55 8.29 8.15 1cwvA1 TYR 942 HA 0.04 0.20 1.03 -0.75 4.56 5.08 1cwvA1 TYR 942 HB2 0.11 0.00 0.05 -0.04 3.06 3.18 1cwvA1 TYR 942 HB3 0.10 0.16 -0.05 -0.04 2.98 3.15 1cwvA1 TYR 942 HD2 -0.04 0.08 0.09 -0.04 7.15 7.23 1cwvA1 TYR 942 HE2 0.19 0.15 -0.04 -0.04 6.85 7.11 1cwvA1 SER 943 H 0.25 0.27 0.14 -0.55 8.46 8.58 1cwvA1 SER 943 HA 0.12 0.16 0.55 -0.75 4.49 4.57 1cwvA1 SER 943 HB2 0.13 -0.07 0.13 -0.04 3.95 4.10 1cwvA1 SER 943 HB3 0.22 0.21 -0.28 -0.04 3.93 4.04 1cwvA1 SER 944 H 0.06 0.19 0.09 -0.55 8.46 8.26 1cwvA1 SER 944 HA 0.05 0.25 0.72 -0.75 4.49 4.77 1cwvA1 SER 944 HB2 0.01 -0.00 0.12 -0.04 3.95 4.04 1cwvA1 SER 944 HB3 0.00 0.00 0.20 -0.04 3.93 4.09 1cwvA1 ASP 945 H 0.05 0.11 -0.48 -0.55 8.40 7.53 1cwvA1 ASP 945 HA -0.23 0.19 0.78 -0.75 4.63 4.61 1cwvA1 ASP 945 HB2 -0.52 0.03 -0.05 -0.04 2.71 2.14 1cwvA1 ASP 945 HB3 -0.69 -0.02 0.05 -0.04 2.70 2.00 1cwvA1 TRP 946 H 0.14 0.21 -0.13 -0.55 7.97 7.64 1cwvA1 TRP 946 HA -0.05 0.18 0.90 -0.75 4.62 4.90 1cwvA1 TRP 946 HB2 -0.08 0.00 -0.24 -0.04 3.23 2.87 1cwvA1 TRP 946 HB3 -0.16 0.00 -0.11 -0.04 3.23 2.92 1cwvA1 TRP 946 HD1 -0.05 -0.00 -0.13 -0.04 7.22 7.00 1cwvA1 TRP 946 HE1 -0.10 0.12 -0.11 -0.04 10.20 10.07 1cwvA1 TRP 946 HE3 -0.30 0.02 -0.07 -0.04 7.59 7.19 1cwvA1 TRP 946 HZ2 -0.22 0.04 -0.11 -0.04 7.44 7.11 1cwvA1 TRP 946 HZ3 -0.16 0.04 -0.11 -0.04 7.13 6.85 1cwvA1 TRP 946 HH2 -0.22 -0.05 -0.27 -0.04 7.19 6.61 1cwvA1 GLN 947 H -0.02 0.19 0.07 -0.55 8.47 8.16 1cwvA1 GLN 947 HA 0.06 0.19 0.88 -0.75 4.36 4.73 1cwvA1 GLN 947 HB2 -0.19 0.10 -0.04 -0.04 2.15 1.98 1cwvA1 GLN 947 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.05 1cwvA1 GLN 947 HG2 -0.08 0.03 -0.13 -0.04 2.40 2.18 1cwvA1 GLN 947 HG3 -0.18 -0.12 -0.27 -0.04 2.39 1.78 1cwvA1 GLN 947 HE21 -0.34 0.29 0.12 -0.04 6.97 7.00 1cwvA1 GLN 947 HE22 -0.37 0.01 -0.02 -0.04 7.69 7.27 1cwvA1 SER 948 H 0.10 0.13 0.14 -0.55 8.46 8.29 1cwvA1 SER 948 HA 0.18 -0.03 0.48 -0.75 4.49 4.37 1cwvA1 SER 948 HB2 0.10 0.03 0.09 -0.04 3.95 4.13 1cwvA1 SER 948 HB3 0.10 -0.05 0.09 -0.04 3.93 4.03 1cwvA1 GLY 949 H 0.21 -0.01 0.29 -0.55 8.43 8.37 1cwvA1 GLY 949 HA2 0.11 0.01 0.31 -0.51 4.01 3.93 1cwvA1 GLY 949 HA3 0.32 0.28 0.83 -0.51 4.01 4.92 1cwvA1 GLU 950 H -0.11 0.16 0.19 -0.55 8.60 8.30 1cwvA1 GLU 950 HA 0.01 0.21 0.72 -0.75 4.29 4.48 1cwvA1 GLU 950 HB2 -0.20 -0.03 0.17 -0.04 2.09 1.99 1cwvA1 GLU 950 HB3 -0.38 0.04 0.03 -0.04 1.99 1.65 1cwvA1 GLU 950 HG2 -0.19 0.06 -0.03 -0.04 2.34 2.14 1cwvA1 GLU 950 HG3 -0.18 -0.02 -0.08 -0.04 2.34 2.01 1cwvA1 TYR 951 H 0.11 0.50 0.39 -0.55 8.29 8.74 1cwvA1 TYR 951 HA 0.07 0.16 0.97 -0.75 4.56 5.00 1cwvA1 TYR 951 HB2 0.07 0.01 0.07 -0.04 3.06 3.18 1cwvA1 TYR 951 HB3 0.12 0.09 -0.07 -0.04 2.98 3.08 1cwvA1 TYR 951 HD2 0.22 0.04 -0.31 -0.04 7.15 7.06 1cwvA1 TYR 951 HE2 0.17 0.18 -0.09 -0.04 6.85 7.07 1cwvA1 TRP 952 H 0.26 0.67 0.23 -0.55 7.97 8.58 1cwvA1 TRP 952 HA 0.06 0.15 0.65 -0.75 4.62 4.72 1cwvA1 TRP 952 HB2 0.09 -0.07 0.15 -0.04 3.23 3.37 1cwvA1 TRP 952 HB3 0.07 0.05 -0.02 -0.04 3.23 3.29 1cwvA1 TRP 952 HD1 0.06 0.05 -0.48 -0.04 7.22 6.82 1cwvA1 TRP 952 HE1 0.01 0.43 -0.15 -0.04 10.20 10.44 1cwvA1 TRP 952 HE3 0.17 0.33 0.03 -0.04 7.59 8.08 1cwvA1 TRP 952 HZ2 0.02 0.17 -0.33 -0.04 7.44 7.25 1cwvA1 TRP 952 HZ3 0.09 0.05 -0.22 -0.04 7.13 7.02 1cwvA1 TRP 952 HH2 0.00 -0.07 -0.14 -0.04 7.19 6.94 1cwvA1 VAL 953 H 0.21 0.49 0.17 -0.55 8.24 8.55 1cwvA1 VAL 953 HA -0.02 0.30 0.73 -0.75 4.13 4.38 1cwvA1 VAL 953 HB -0.01 0.04 -0.09 -0.04 2.12 2.02 1cwvA1 VAL 953 HG13 0.05 0.03 -0.35 -0.04 0.97 0.65 1cwvA1 VAL 953 HG23 0.02 -0.04 -0.41 -0.04 0.95 0.49 1cwvA1 LYS 954 H -0.12 0.64 0.18 -0.55 8.42 8.57 1cwvA1 LYS 954 HA -0.35 0.13 1.17 -0.75 4.32 4.52 1cwvA1 LYS 954 HB2 -0.67 -0.00 -0.18 -0.04 1.87 0.98 1cwvA1 LYS 954 HB3 -0.19 0.22 -0.25 -0.04 1.79 1.53 1cwvA1 LYS 954 HG2 -0.03 -0.09 -0.41 -0.04 1.46 0.89 1cwvA1 LYS 954 HG3 0.01 0.09 -0.27 -0.04 1.46 1.25 1cwvA1 LYS 954 HD2 0.14 0.01 -0.30 -0.04 1.69 1.50 1cwvA1 LYS 954 HD3 -0.02 -0.02 -0.12 -0.04 1.68 1.48 1cwvA1 LYS 954 HE2 0.01 0.11 -0.13 -0.04 2.99 2.94 1cwvA1 LYS 954 HE3 0.03 -0.07 -0.20 -0.04 2.99 2.71 1cwvA1 LYS 955 H 0.05 0.56 0.38 -0.55 8.42 8.86 1cwvA1 LYS 955 HA 0.02 0.03 0.82 -0.75 4.32 4.44 1cwvA1 LYS 955 HB2 0.08 0.06 0.07 -0.04 1.87 2.03 1cwvA1 LYS 955 HB3 0.06 -0.04 0.06 -0.04 1.79 1.83 1cwvA1 LYS 955 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 1cwvA1 LYS 955 HG3 0.03 -0.04 0.01 -0.04 1.46 1.42 1cwvA1 LYS 955 HD2 0.06 -0.01 -0.14 -0.04 1.69 1.55 1cwvA1 LYS 955 HD3 0.04 0.01 -0.07 -0.04 1.68 1.62 1cwvA1 LYS 955 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1cwvA1 LYS 955 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.86 1cwvA1 THR 956 H 0.12 0.43 0.32 -0.55 8.28 8.60 1cwvA1 THR 956 HA 0.05 0.25 0.68 -0.75 4.39 4.62 1cwvA1 THR 956 HB 0.04 0.03 0.20 -0.04 4.32 4.56 1cwvA1 THR 956 HG23 0.04 0.05 -0.15 -0.04 1.22 1.13 1cwvA1 SER 957 H 0.06 0.18 0.14 -0.55 8.46 8.30 1cwvA1 SER 957 HA 0.14 0.15 0.37 -0.75 4.49 4.40 1cwvA1 SER 957 HB2 0.02 0.03 -0.03 -0.04 3.95 3.93 1cwvA1 SER 957 HB3 0.05 0.09 0.10 -0.04 3.93 4.13 1cwvA1 THR 958 H 0.05 -0.08 -0.21 -0.55 8.28 7.50 1cwvA1 THR 958 HA -0.11 0.28 0.93 -0.75 4.39 4.73 1cwvA1 THR 958 HB -0.04 0.02 -0.02 -0.04 4.32 4.24 1cwvA1 THR 958 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.10 1cwvA1 ASP 959 H 0.10 -0.10 -0.17 -0.55 8.40 7.68 1cwvA1 ASP 959 HA 0.07 0.25 0.96 -0.75 4.63 5.16 1cwvA1 ASP 959 HB2 0.05 -0.01 0.03 -0.04 2.71 2.74 1cwvA1 ASP 959 HB3 0.09 -0.14 0.18 -0.04 2.70 2.78 1cwvA1 PHE 960 H 0.20 0.24 0.16 -0.55 8.34 8.40 1cwvA1 PHE 960 HA 0.07 0.07 1.02 -0.75 4.62 5.03 1cwvA1 PHE 960 HB2 -0.13 -0.06 0.11 -0.04 3.15 3.03 1cwvA1 PHE 960 HB3 0.20 0.14 0.06 -0.04 3.06 3.41 1cwvA1 PHE 960 HD2 -0.30 -0.11 -0.37 -0.04 7.28 6.45 1cwvA1 PHE 960 HE2 -0.13 0.03 -0.10 -0.04 7.38 7.14 1cwvA1 PHE 960 HZ -0.07 -0.01 -0.05 -0.04 7.32 7.15 1cwvA1 GLU 961 H 0.17 0.44 0.20 -0.55 8.60 8.86 1cwvA1 GLU 961 HA 0.17 0.14 0.76 -0.75 4.29 4.60 1cwvA1 GLU 961 HB2 0.08 -0.05 -0.13 -0.04 2.09 1.95 1cwvA1 GLU 961 HB3 0.06 0.01 -0.13 -0.04 1.99 1.89 1cwvA1 GLU 961 HG2 0.03 -0.03 -0.20 -0.04 2.34 2.10 1cwvA1 GLU 961 HG3 0.06 -0.02 -0.07 -0.04 2.34 2.27 1cwvA1 THR 962 H 0.03 0.31 0.18 -0.55 8.28 8.24 1cwvA1 THR 962 HA -0.01 0.24 0.90 -0.75 4.39 4.76 1cwvA1 THR 962 HB -0.23 -0.00 -0.25 -0.04 4.32 3.79 1cwvA1 THR 962 HG23 -0.12 0.04 -0.13 -0.04 1.22 0.98 1cwvA1 MET 963 H -0.00 0.67 0.34 -0.55 8.47 8.93 1cwvA1 MET 963 HA -0.06 0.28 0.97 -0.75 4.52 4.97 1cwvA1 MET 963 HB2 -0.01 -0.04 -0.24 -0.04 2.15 1.82 1cwvA1 MET 963 HB3 0.03 -0.01 -0.07 -0.04 2.03 1.95 1cwvA1 MET 963 HG2 -0.15 0.10 -0.30 -0.04 2.63 2.25 1cwvA1 MET 963 HG3 -0.10 -0.03 -0.35 -0.04 2.56 2.04 1cwvA1 MET 963 HE3 0.05 -0.01 -0.24 -0.04 2.10 1.86 1cwvA1 ASN 964 H -0.10 0.67 0.19 -0.55 8.53 8.74 1cwvA1 ASN 964 HA 0.03 0.19 0.67 -0.75 4.76 4.90 1cwvA1 ASN 964 HB2 -0.06 0.12 0.07 -0.04 2.88 2.97 1cwvA1 ASN 964 HB3 -0.13 -0.14 0.18 -0.04 2.79 2.66 1cwvA1 ASN 964 HD21 0.03 0.01 0.02 -0.04 7.03 7.04 1cwvA1 ASN 964 HD22 0.00 0.08 -0.04 -0.04 7.74 7.74 1cwvA1 MET 965 H 0.16 0.58 0.37 -0.55 8.47 9.03 1cwvA1 MET 965 HA 0.07 0.13 0.38 -0.75 4.52 4.34 1cwvA1 MET 965 HB2 0.17 0.17 0.12 -0.04 2.15 2.57 1cwvA1 MET 965 HB3 0.20 -0.13 0.18 -0.04 2.03 2.23 1cwvA1 MET 965 HG2 0.03 0.10 -0.12 -0.04 2.63 2.60 1cwvA1 MET 965 HG3 0.08 -0.10 -0.07 -0.04 2.56 2.43 1cwvA1 MET 965 HE3 0.13 0.05 0.04 -0.04 2.10 2.28 1cwvA1 ASP 966 H 0.09 0.02 -0.04 -0.55 8.40 7.93 1cwvA1 ASP 966 HA 0.26 0.19 0.72 -0.75 4.63 5.06 1cwvA1 ASP 966 HB2 0.08 0.01 0.02 -0.04 2.71 2.78 1cwvA1 ASP 966 HB3 0.11 0.10 0.09 -0.04 2.70 2.96 1cwvA1 THR 967 H -0.08 -0.03 -0.19 -0.55 8.28 7.43 1cwvA1 THR 967 HA -0.05 0.30 0.85 -0.75 4.39 4.74 1cwvA1 THR 967 HB -0.14 0.10 0.11 -0.04 4.32 4.34 1cwvA1 THR 967 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.09 1cwvA1 GLY 968 H -0.62 0.23 -0.23 -0.55 8.43 7.27 1cwvA1 GLY 968 HA2 -1.46 0.05 0.20 -0.51 4.01 2.28 1cwvA1 GLY 968 HA3 -3.33 0.07 0.25 -0.51 4.01 0.49 1cwvA1 ALA 969 H -0.40 -0.11 -0.50 -0.55 8.40 6.84 1cwvA1 ALA 969 HA -0.24 0.15 0.68 -0.75 4.34 4.17 1cwvA1 ALA 969 HB3 -0.16 0.02 -0.01 -0.04 1.41 1.22 1cwvA1 LEU 970 H -0.11 0.18 0.15 -0.55 8.37 8.04 1cwvA1 LEU 970 HA -0.07 0.20 0.81 -0.75 4.35 4.54 1cwvA1 LEU 970 HB2 -0.06 -0.00 -0.02 -0.04 1.64 1.51 1cwvA1 LEU 970 HB3 -0.04 0.01 0.00 -0.04 1.64 1.57 1cwvA1 LEU 970 HG -0.01 -0.04 -0.07 -0.04 1.64 1.48 1cwvA1 LEU 970 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.77 1cwvA1 LEU 970 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.74 1cwvA1 GLN 971 H -0.03 0.46 0.19 -0.55 8.47 8.54 1cwvA1 GLN 971 HA -0.03 0.18 0.63 -0.75 4.36 4.40 1cwvA1 GLN 971 HB2 -0.03 0.03 -0.07 -0.04 2.15 2.03 1cwvA1 GLN 971 HB3 -0.04 0.08 -0.21 -0.04 2.02 1.81 1cwvA1 GLN 971 HG2 -0.05 0.02 0.04 -0.04 2.40 2.37 1cwvA1 GLN 971 HG3 -0.05 -0.01 -0.09 -0.04 2.39 2.21 1cwvA1 GLN 971 HE21 -0.08 -0.11 -0.14 -0.04 6.97 6.60 1cwvA1 GLN 971 HE22 -0.07 0.03 -0.21 -0.04 7.69 7.40 1cwvA1 PRO 972 HA 0.03 0.05 0.74 -0.51 4.44 4.75 1cwvA1 PRO 972 HB2 0.02 0.06 0.01 -0.04 2.28 2.32 1cwvA1 PRO 972 HB3 0.03 -0.00 0.03 -0.04 2.02 2.03 1cwvA1 PRO 972 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 1cwvA1 PRO 972 HG3 0.01 0.03 0.01 -0.04 2.03 2.04 1cwvA1 PRO 972 HD2 -0.01 0.13 0.18 -0.04 3.68 3.94 1cwvA1 PRO 972 HD3 -0.01 0.15 0.06 -0.04 3.65 3.81 1cwvA1 GLY 973 H 0.02 0.17 -0.01 -0.55 8.43 8.07 1cwvA1 GLY 973 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 1cwvA1 GLY 973 HA3 -0.02 0.14 0.53 -0.51 4.01 4.15 1cwvA1 PRO 974 HA -0.29 0.06 0.51 -0.51 4.44 4.21 1cwvA1 PRO 974 HB2 -0.46 -0.01 0.06 -0.04 2.28 1.82 1cwvA1 PRO 974 HB3 -0.21 0.04 0.06 -0.04 2.02 1.87 1cwvA1 PRO 974 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 1cwvA1 PRO 974 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 1cwvA1 PRO 974 HD2 -0.04 0.13 -0.08 -0.04 3.68 3.65 1cwvA1 PRO 974 HD3 -0.04 0.15 0.08 -0.04 3.65 3.80 1cwvA1 ALA 975 H -0.14 0.24 0.20 -0.55 8.40 8.15 1cwvA1 ALA 975 HA 0.15 0.13 0.63 -0.75 4.34 4.50 1cwvA1 ALA 975 HB3 0.27 0.00 0.15 -0.04 1.41 1.80 1cwvA1 TYR 976 H -0.05 0.30 -0.12 -0.55 8.29 7.87 1cwvA1 TYR 976 HA 0.08 0.12 0.65 -0.75 4.56 4.66 1cwvA1 TYR 976 HB2 -0.08 0.03 0.23 -0.04 3.06 3.21 1cwvA1 TYR 976 HB3 -0.02 0.01 0.12 -0.04 2.98 3.04 1cwvA1 TYR 976 HD2 -0.03 0.05 -0.01 -0.04 7.15 7.11 1cwvA1 TYR 976 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 1cwvA1 LEU 977 H 0.13 0.16 0.16 -0.55 8.37 8.28 1cwvA1 LEU 977 HA 0.29 0.27 0.66 -0.75 4.35 4.81 1cwvA1 LEU 977 HB2 -0.05 -0.04 -0.02 -0.04 1.64 1.49 1cwvA1 LEU 977 HB3 -0.01 -0.01 -0.16 -0.04 1.64 1.42 1cwvA1 LEU 977 HG 0.08 -0.07 -0.27 -0.04 1.64 1.34 1cwvA1 LEU 977 HD13 -0.00 0.02 -0.09 -0.04 0.93 0.82 1cwvA1 LEU 977 HD23 0.11 0.04 -0.24 -0.04 0.89 0.76 1cwvA1 ALA 978 H 0.14 0.59 0.28 -0.55 8.40 8.87 1cwvA1 ALA 978 HA -0.62 0.06 0.43 -0.75 4.34 3.45 1cwvA1 ALA 978 HB3 -1.70 0.02 -0.25 -0.04 1.41 -0.56 1cwvA1 PHE 979 H -0.60 0.63 0.33 -0.55 8.34 8.14 1cwvA1 PHE 979 HA -0.10 0.21 0.57 -0.75 4.62 4.54 1cwvA1 PHE 979 HB2 -1.67 -0.06 0.10 -0.04 3.15 1.47 1cwvA1 PHE 979 HB3 -0.51 0.11 0.00 -0.04 3.06 2.62 1cwvA1 PHE 979 HD2 -0.58 0.07 -0.26 -0.04 7.28 6.46 1cwvA1 PHE 979 HE2 -0.09 0.09 -0.07 -0.04 7.38 7.27 1cwvA1 PHE 979 HZ -0.06 -0.03 -0.01 -0.04 7.32 7.18 1cwvA1 PRO 980 HA 0.35 0.02 0.62 -0.51 4.44 4.92 1cwvA1 PRO 980 HB2 0.13 0.01 0.00 -0.04 2.28 2.38 1cwvA1 PRO 980 HB3 0.18 -0.00 0.07 -0.04 2.02 2.22 1cwvA1 PRO 980 HG2 0.11 -0.27 -0.05 -0.04 2.03 1.78 1cwvA1 PRO 980 HG3 0.13 0.20 -0.14 -0.04 2.03 2.18 1cwvA1 PRO 980 HD2 0.21 0.21 0.16 -0.04 3.68 4.22 1cwvA1 PRO 980 HD3 0.21 0.23 0.19 -0.04 3.65 4.24 1cwvA1 LEU 981 H 0.28 0.25 0.19 -0.55 8.37 8.55 1cwvA1 LEU 981 HA 0.27 0.16 0.95 -0.75 4.35 4.98 1cwvA1 LEU 981 HB2 0.41 -0.07 -0.03 -0.04 1.64 1.91 1cwvA1 LEU 981 HB3 0.18 0.26 0.24 -0.04 1.64 2.28 1cwvA1 LEU 981 HG 0.02 -0.02 -0.20 -0.04 1.64 1.41 1cwvA1 LEU 981 HD13 0.04 0.00 -0.03 -0.04 0.93 0.91 1cwvA1 LEU 981 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 1cwvA1 CYS 982 H -0.10 0.49 0.26 -0.55 8.50 8.60 1cwvA1 CYS 982 HA -0.10 0.14 0.90 -0.75 4.58 4.76 1cwvA1 CYS 982 HB2 -1.54 0.12 -0.03 -0.04 2.97 1.48 1cwvA1 CYS 982 HB3 -0.57 0.03 0.02 -0.04 2.97 2.41 1cwvA1 ALA 983 H -0.01 0.63 0.35 -0.55 8.40 8.83 1cwvA1 ALA 983 HA 0.11 0.22 0.85 -0.75 4.34 4.77 1cwvA1 ALA 983 HB3 0.05 -0.01 -0.11 -0.04 1.41 1.30 1cwvA1 LEU 984 H 0.42 0.72 0.28 -0.55 8.37 9.24 1cwvA1 LEU 984 HA 0.25 0.31 1.00 -0.75 4.35 5.16 1cwvA1 LEU 984 HB2 0.45 -0.05 -0.01 -0.04 1.64 2.00 1cwvA1 LEU 984 HB3 0.55 -0.02 0.17 -0.04 1.64 2.30 1cwvA1 LEU 984 HG 0.18 0.20 -0.37 -0.04 1.64 1.61 1cwvA1 LEU 984 HD13 0.14 0.02 -0.19 -0.04 0.93 0.86 1cwvA1 LEU 984 HD23 0.06 -0.03 -0.08 -0.04 0.89 0.79 1cwvA1 SER 985 H 0.14 0.58 0.28 -0.55 8.46 8.92 1cwvA1 SER 985 HA 0.14 0.21 0.70 -0.75 4.49 4.78 1cwvA1 SER 985 HB2 0.07 0.06 0.13 -0.04 3.95 4.18 1cwvA1 SER 985 HB3 0.09 -0.02 0.14 -0.04 3.93 4.10 1cwvA1 ILE 986 H 0.13 0.52 -0.03 -0.55 8.25 8.32 1cwvA1 ILE 986 HA 0.11 0.18 0.65 -0.75 4.18 4.37 1cwvA1 ILE 986 HB 0.14 0.17 -0.02 -0.04 1.89 2.13 1cwvA1 ILE 986 HG12 0.23 0.00 -0.47 -0.04 1.49 1.22 1cwvA1 ILE 986 HG13 0.18 0.08 -0.37 -0.04 1.21 1.06 1cwvA1 ILE 986 HG23 0.13 -0.01 -0.36 -0.04 0.93 0.65 1cwvA1 ILE 986 HD13 0.26 -0.02 -0.27 -0.04 0.88 0.81