============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. TYR 4 0.840 -1.969 87.266 92.908 -99.200 -91.000 TYR 7 0.840 -11.789 83.984 93.935 -99.200 -91.000 PHE 22 1.000 -4.036 87.792 87.384 -99.200 -91.000 TRP 26 1.040 -8.123 89.318 90.022 -99.200 -91.000 TRP6 26 1.020 -8.039 88.223 92.113 -99.200 -91.000 HIS 32 0.900 -6.179 99.094 98.780 -99.200 -91.000 TRP 37 1.040 1.963 84.688 97.822 -99.200 -91.000 TRP6 37 1.020 0.126 86.168 97.918 -99.200 -91.000 HIS 44 0.900 0.813 71.934 113.380 -99.200 -91.000 PHE 47 1.000 -2.776 71.295 108.685 -99.200 -91.000 PHE 49 1.000 -2.934 77.279 110.589 -99.200 -91.000 PHE 50 1.000 -5.327 80.505 103.031 -99.200 -91.000 TRP 75 1.040 -0.949 68.699 104.869 -99.200 -91.000 TRP6 75 1.020 -0.694 66.967 103.274 -99.200 -91.000 PHE 91 1.000 17.805 71.667 106.702 -99.200 -91.000 HIS 104 0.900 23.945 62.278 86.576 -99.200 -91.000 PHE 118 1.000 16.835 76.282 80.736 -99.200 -91.000 TYR 123 0.840 16.941 78.668 72.478 -99.200 -91.000 PHE 127 1.000 17.624 76.472 67.665 -99.200 -91.000 TYR 128 0.840 11.915 79.973 72.581 -99.200 -91.000 HIS 135 0.900 2.348 68.105 67.492 -99.200 -91.000 HIS 139 0.900 4.244 60.415 62.310 -99.200 -91.000 PHE 141 1.000 13.568 64.585 67.690 -99.200 -91.000 TYR 155 0.840 22.136 77.677 70.614 -99.200 -91.000 TRP 156 1.040 28.415 71.630 70.132 -99.200 -91.000 TRP6 156 1.020 28.240 71.225 72.452 -99.200 -91.000 PHE 164 1.000 15.309 72.274 69.279 -99.200 -91.000 TYR 168 0.840 13.053 64.689 80.193 -99.200 -91.000 TYR 173 0.840 10.640 62.683 71.319 -99.200 -91.000 TYR 177 0.840 13.964 58.295 67.936 -99.200 -91.000 TYR 190 0.840 20.649 68.021 73.465 -99.200 -91.000 HIS 196 0.900 21.205 65.689 88.039 -99.200 -91.000 PHE 207 1.000 16.714 58.830 101.034 -99.200 -91.000 HIS 224 0.900 9.259 63.223 95.746 -99.200 -91.000 TRP 237 1.040 4.541 69.373 73.949 -99.200 -91.000 TRP6 237 1.020 3.497 71.211 72.864 -99.200 -91.000 HIS 251 0.900 -8.530 57.396 98.105 -99.200 -91.000 HIS 261 0.900 -16.051 74.564 77.490 -99.200 -91.000 TYR 265 0.840 -8.631 62.234 77.384 -99.200 -91.000 PHE 276 1.000 -4.327 76.808 63.190 -99.200 -91.000 HIS 285 0.900 -3.345 60.534 74.400 -99.200 -91.000 HIS 300 0.900 -0.821 58.169 72.331 -99.200 -91.000 TRP 305 1.040 6.507 60.909 78.217 -99.200 -91.000 TRP6 305 1.020 8.458 61.029 76.877 -99.200 -91.000 HIS 308 0.900 11.653 59.356 84.085 -99.200 -91.000 HIS 309 0.900 8.054 64.591 79.752 -99.200 -91.000 TYR 312 0.840 14.271 69.125 81.645 -99.200 -91.000 TYR 313 0.840 8.700 70.701 81.431 -99.200 -91.000 TYR 314 0.840 5.906 70.978 88.754 -99.200 -91.000 PHE 320 1.000 20.595 72.838 84.492 -99.200 -91.000 PHE 332 1.000 0.253 75.420 68.909 -99.200 -91.000 TYR 336 0.840 1.406 74.030 62.805 -99.200 -91.000 HIS 363 0.900 22.303 77.122 51.927 -99.200 -91.000 HIS 366 0.900 24.118 84.145 48.580 -99.200 -91.000 PHE 379 1.000 15.648 77.570 59.832 -99.200 -91.000 HIS 380 0.900 21.136 86.208 57.883 -99.200 -91.000 HIS 399 0.900 0.632 64.823 55.205 -99.200 -91.000 PHE 426 1.000 -8.749 74.634 93.803 -99.200 -91.000 HIS 431 0.900 -3.296 69.475 75.398 -99.200 -91.000 HIS 441 0.900 15.293 94.336 71.903 -99.200 -91.000 HIS 444 0.900 14.360 91.816 68.191 -99.200 -91.000 TYR 451 0.840 5.963 83.798 64.877 -99.200 -91.000 PHE 452 1.000 6.449 80.698 70.585 -99.200 -91.000 TYR 453 0.840 -1.231 82.493 74.219 -99.200 -91.000 HIS 458 0.900 4.126 76.698 90.897 -99.200 -91.000 PHE 461 1.000 7.544 76.136 85.888 -99.200 -91.000 HIS 466 0.900 10.389 85.469 79.894 -99.200 -91.000 PHE 473 1.000 2.717 94.167 83.369 -99.200 -91.000 TYR 495 0.840 -1.321 81.861 101.691 -99.200 -91.000 PHE 496 1.000 -6.581 77.670 98.149 -99.200 -91.000 HIS 506 0.900 15.803 75.997 97.946 -99.200 -91.000 TYR 519 0.840 21.313 64.591 93.530 -99.200 -91.000 TYR 525 0.840 9.644 69.811 94.344 -99.200 -91.000 PHE 526 1.000 11.607 62.246 99.645 -99.200 -91.000 HIS 534 0.900 6.474 53.687 108.411 -99.200 -91.000 HIS 535 0.900 6.941 54.517 103.131 -99.200 -91.000 HIS 542 0.900 13.003 63.982 107.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1no7A1 ALA 484 HA 0.12 -0.07 0.23 -0.75 4.34 3.87 1no7A1 ALA 484 HB3 0.13 -0.01 0.04 -0.04 1.41 1.53 1no7A1 ASN 485 H 0.21 0.14 0.14 -0.55 8.53 8.46 1no7A1 ASN 485 HA 0.18 0.25 1.00 -0.75 4.76 5.44 1no7A1 ASN 485 HB2 0.20 -0.09 -0.01 -0.04 2.88 2.94 1no7A1 ASN 485 HB3 0.28 0.09 0.18 -0.04 2.79 3.31 1no7A1 ASN 485 HD21 0.30 -0.03 -0.10 -0.04 7.03 7.16 1no7A1 ASN 485 HD22 0.21 0.04 -0.46 -0.04 7.74 7.49 1no7A1 PRO 486 HA 0.29 0.12 0.35 -0.51 4.44 4.69 1no7A1 PRO 486 HB2 0.24 -0.02 0.06 -0.04 2.28 2.52 1no7A1 PRO 486 HB3 0.15 0.14 0.05 -0.04 2.02 2.32 1no7A1 PRO 486 HG2 0.21 0.01 -0.07 -0.04 2.03 2.14 1no7A1 PRO 486 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 1no7A1 PRO 486 HD2 0.17 0.09 0.24 -0.04 3.68 4.13 1no7A1 PRO 486 HD3 0.11 0.36 0.14 -0.04 3.65 4.22 1no7A1 TYR 487 H 0.60 0.15 -0.61 -0.55 8.29 7.88 1no7A1 TYR 487 HA 0.55 0.09 0.25 -0.75 4.56 4.69 1no7A1 TYR 487 HB2 0.51 0.05 -0.01 -0.04 3.06 3.56 1no7A1 TYR 487 HB3 0.91 -0.13 0.09 -0.04 2.98 3.82 1no7A1 TYR 487 HD2 0.14 0.00 -0.07 -0.04 7.15 7.18 1no7A1 TYR 487 HE2 0.02 0.15 -0.11 -0.04 6.85 6.86 1no7A1 GLY 488 H -0.19 0.09 -0.01 -0.55 8.43 7.78 1no7A1 GLY 488 HA2 -0.99 0.00 0.39 -0.51 4.01 2.90 1no7A1 GLY 488 HA3 -2.30 -0.10 0.33 -0.51 4.01 1.43 1no7A1 ALA 489 H 0.05 0.10 -0.84 -0.55 8.40 7.16 1no7A1 ALA 489 HA -0.02 0.01 0.45 -0.75 4.34 4.02 1no7A1 ALA 489 HB3 0.23 -0.02 -0.09 -0.04 1.41 1.48 1no7A1 TYR 490 H 0.35 0.56 0.06 -0.55 8.29 8.71 1no7A1 TYR 490 HA 0.08 0.09 0.55 -0.75 4.56 4.53 1no7A1 TYR 490 HB2 0.36 -0.07 0.01 -0.04 3.06 3.31 1no7A1 TYR 490 HB3 0.50 0.00 -0.07 -0.04 2.98 3.37 1no7A1 TYR 490 HD2 0.43 -0.01 -0.17 -0.04 7.15 7.35 1no7A1 TYR 490 HE2 0.16 -0.07 -0.51 -0.04 6.85 6.39 1no7A1 VAL 491 H -0.81 0.21 -0.01 -0.55 8.24 7.08 1no7A1 VAL 491 HA -0.38 0.13 0.72 -0.75 4.13 3.85 1no7A1 VAL 491 HB -0.35 -0.07 -0.07 -0.04 2.12 1.58 1no7A1 VAL 491 HG13 -0.85 0.04 -0.22 -0.04 0.97 -0.10 1no7A1 VAL 491 HG23 -0.33 -0.03 -0.29 -0.04 0.95 0.26 1no7A1 ALA 492 H -0.36 0.20 -0.19 -0.55 8.40 7.51 1no7A1 ALA 492 HA -0.32 0.38 0.36 -0.75 4.34 4.01 1no7A1 ALA 492 HB3 -0.07 -0.11 -0.24 -0.04 1.41 0.95 1no7A1 ALA 493 H -0.10 0.07 -0.02 -0.55 8.40 7.81 1no7A1 ALA 493 HA -0.19 0.34 0.91 -0.75 4.34 4.64 1no7A1 ALA 493 HB3 -0.10 -0.01 0.03 -0.04 1.41 1.28 1no7A1 PRO 494 HA -0.06 -0.07 0.26 -0.51 4.44 4.06 1no7A1 PRO 494 HB2 -0.10 -0.06 -0.33 -0.04 2.28 1.76 1no7A1 PRO 494 HB3 -0.05 -0.13 -0.31 -0.04 2.02 1.49 1no7A1 PRO 494 HG2 -0.08 -0.00 0.02 -0.04 2.03 1.93 1no7A1 PRO 494 HG3 -0.08 0.13 0.03 -0.04 2.03 2.07 1no7A1 PRO 494 HD2 -0.11 0.03 0.13 -0.04 3.68 3.69 1no7A1 PRO 494 HD3 -0.15 0.40 0.24 -0.04 3.65 4.10 1no7A1 ALA 495 H -0.03 0.08 0.01 -0.55 8.40 7.91 1no7A1 ALA 495 HA -0.02 0.19 0.82 -0.75 4.34 4.58 1no7A1 ALA 495 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 1no7A1 GLY 496 H -0.04 0.44 -0.12 -0.55 8.43 8.17 1no7A1 GLY 496 HA2 0.03 0.09 0.35 -0.51 4.01 3.97 1no7A1 GLY 496 HA3 0.03 0.02 0.37 -0.51 4.01 3.92 1no7A1 PRO 497 HA 0.05 -0.03 0.44 -0.51 4.44 4.39 1no7A1 PRO 497 HB2 0.01 0.02 0.20 -0.04 2.28 2.48 1no7A1 PRO 497 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1no7A1 PRO 497 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 1no7A1 PRO 497 HG3 0.04 0.02 0.10 -0.04 2.03 2.15 1no7A1 PRO 497 HD2 0.03 0.23 0.18 -0.04 3.68 4.09 1no7A1 PRO 497 HD3 0.05 0.08 0.20 -0.04 3.65 3.94 1no7A1 ALA 498 H 0.08 0.16 0.34 -0.55 8.40 8.44 1no7A1 ALA 498 HA 0.08 0.08 0.47 -0.75 4.34 4.22 1no7A1 ALA 498 HB3 0.20 -0.04 0.26 -0.04 1.41 1.79 1no7A1 ALA 499 H -0.09 0.06 -0.14 -0.55 8.40 7.68 1no7A1 ALA 499 HA -1.26 0.14 0.38 -0.75 4.34 2.85 1no7A1 ALA 499 HB3 -0.77 0.01 0.05 -0.04 1.41 0.66 1no7A1 ASP 500 H -0.07 0.66 -0.57 -0.55 8.40 7.88 1no7A1 ASP 500 HA -0.04 0.18 0.94 -0.75 4.63 4.96 1no7A1 ASP 500 HB2 -0.01 0.05 0.12 -0.04 2.71 2.83 1no7A1 ASP 500 HB3 0.01 -0.01 -0.04 -0.04 2.70 2.61 1no7A1 MET 501 H 0.02 0.46 0.14 -0.55 8.47 8.53 1no7A1 MET 501 HA 0.05 0.03 0.36 -0.75 4.52 4.21 1no7A1 MET 501 HB2 0.05 0.05 0.13 -0.04 2.15 2.33 1no7A1 MET 501 HB3 0.08 -0.02 0.21 -0.04 2.03 2.25 1no7A1 MET 501 HG2 0.02 0.01 -0.15 -0.04 2.63 2.47 1no7A1 MET 501 HG3 0.01 -0.04 -0.04 -0.04 2.56 2.44 1no7A1 MET 501 HE3 0.02 -0.01 -0.11 -0.04 2.10 1.96 1no7A1 GLN 502 H 0.11 0.24 -0.07 -0.55 8.47 8.20 1no7A1 GLN 502 HA 0.24 0.01 0.39 -0.75 4.36 4.24 1no7A1 GLN 502 HB2 0.16 0.05 0.12 -0.04 2.15 2.43 1no7A1 GLN 502 HB3 0.14 0.04 -0.09 -0.04 2.02 2.08 1no7A1 GLN 502 HG2 0.19 -0.04 0.10 -0.04 2.40 2.61 1no7A1 GLN 502 HG3 0.17 0.14 -0.03 -0.04 2.39 2.63 1no7A1 GLN 502 HE21 0.19 -0.01 0.07 -0.04 6.97 7.18 1no7A1 GLN 502 HE22 0.25 0.05 0.07 -0.04 7.69 8.02 1no7A1 GLN 503 H 0.09 0.60 -0.34 -0.55 8.47 8.27 1no7A1 GLN 503 HA 0.08 0.10 0.70 -0.75 4.36 4.49 1no7A1 GLN 503 HB2 0.05 0.14 0.19 -0.04 2.15 2.48 1no7A1 GLN 503 HB3 0.05 -0.06 -0.03 -0.04 2.02 1.93 1no7A1 GLN 503 HG2 0.06 0.01 0.00 -0.04 2.40 2.43 1no7A1 GLN 503 HG3 0.04 -0.06 0.04 -0.04 2.39 2.38 1no7A1 GLN 503 HE21 0.02 0.02 0.06 -0.04 6.97 7.03 1no7A1 GLN 503 HE22 0.04 -0.08 -0.01 -0.04 7.69 7.60 1no7A1 LEU 504 H 0.09 0.46 0.08 -0.55 8.37 8.45 1no7A1 LEU 504 HA 0.09 -0.03 0.35 -0.75 4.35 4.01 1no7A1 LEU 504 HB2 0.07 -0.05 0.06 -0.04 1.64 1.68 1no7A1 LEU 504 HB3 0.10 0.18 0.12 -0.04 1.64 2.00 1no7A1 LEU 504 HG 0.13 0.01 -0.11 -0.04 1.64 1.63 1no7A1 LEU 504 HD13 0.08 -0.02 0.04 -0.04 0.93 0.98 1no7A1 LEU 504 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1no7A1 PHE 505 H 0.24 0.34 -0.70 -0.55 8.34 7.66 1no7A1 PHE 505 HA 0.09 0.03 0.45 -0.75 4.62 4.44 1no7A1 PHE 505 HB2 -0.04 -0.05 0.01 -0.04 3.15 3.03 1no7A1 PHE 505 HB3 0.00 0.30 0.12 -0.04 3.06 3.45 1no7A1 PHE 505 HD2 -0.18 -0.04 0.01 -0.04 7.28 7.03 1no7A1 PHE 505 HE2 -0.53 0.21 -0.21 -0.04 7.38 6.81 1no7A1 PHE 505 HZ -0.60 0.02 -0.21 -0.04 7.32 6.49 1no7A1 LEU 506 H -0.05 0.49 0.11 -0.55 8.37 8.38 1no7A1 LEU 506 HA -0.32 -0.03 0.31 -0.75 4.35 3.55 1no7A1 LEU 506 HB2 -0.06 0.10 0.15 -0.04 1.64 1.78 1no7A1 LEU 506 HB3 -0.18 -0.09 0.23 -0.04 1.64 1.56 1no7A1 LEU 506 HG -0.09 0.31 0.23 -0.04 1.64 2.06 1no7A1 LEU 506 HD13 0.18 -0.00 0.05 -0.04 0.93 1.11 1no7A1 LEU 506 HD23 -0.70 -0.04 0.00 -0.04 0.89 0.12 1no7A1 ASN 507 H 0.12 0.30 -1.07 -0.55 8.53 7.33 1no7A1 ASN 507 HA 0.01 0.14 1.01 -0.75 4.76 5.17 1no7A1 ASN 507 HB2 0.07 0.12 -0.01 -0.04 2.88 3.03 1no7A1 ASN 507 HB3 0.04 -0.10 0.13 -0.04 2.79 2.82 1no7A1 ASN 507 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.93 1no7A1 ASN 507 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.67 1no7A1 ALA 508 H 0.26 0.52 0.21 -0.55 8.40 8.84 1no7A1 ALA 508 HA 0.04 0.14 0.96 -0.75 4.34 4.73 1no7A1 ALA 508 HB3 0.23 0.03 0.10 -0.04 1.41 1.73 1no7A1 TRP 509 H 0.40 0.33 0.17 -0.55 7.97 8.32 1no7A1 TRP 509 HA 0.02 0.13 0.88 -0.75 4.62 4.90 1no7A1 TRP 509 HB2 0.03 0.10 -0.03 -0.04 3.23 3.29 1no7A1 TRP 509 HB3 0.01 -0.04 0.09 -0.04 3.23 3.26 1no7A1 TRP 509 HD1 0.23 0.03 0.02 -0.04 7.22 7.46 1no7A1 TRP 509 HE1 0.11 0.21 0.04 -0.04 10.20 10.52 1no7A1 TRP 509 HE3 0.04 -0.08 -0.06 -0.04 7.59 7.44 1no7A1 TRP 509 HZ2 0.34 0.08 -0.12 -0.04 7.44 7.71 1no7A1 TRP 509 HZ3 0.21 -0.07 -0.24 -0.04 7.13 6.98 1no7A1 TRP 509 HH2 0.30 0.02 -0.11 -0.04 7.19 7.36 1no7A1 GLY 510 H 0.07 0.15 -0.34 -0.55 8.43 7.77 1no7A1 GLY 510 HA2 -0.03 0.12 0.43 -0.51 4.01 4.02 1no7A1 GLY 510 HA3 -0.02 0.12 0.27 -0.51 4.01 3.87 1no7A1 GLN 511 H 0.00 0.10 -0.28 -0.55 8.47 7.75 1no7A1 GLN 511 HA 0.03 0.12 0.47 -0.75 4.36 4.22 1no7A1 GLN 511 HB2 -0.04 -0.03 0.09 -0.04 2.15 2.13 1no7A1 GLN 511 HB3 -0.00 0.04 -0.02 -0.04 2.02 2.00 1no7A1 GLN 511 HG2 -0.00 0.02 -0.04 -0.04 2.40 2.33 1no7A1 GLN 511 HG3 -0.02 -0.05 -0.03 -0.04 2.39 2.26 1no7A1 GLN 511 HE21 -0.04 0.00 0.01 -0.04 6.97 6.91 1no7A1 GLN 511 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.64 1no7A1 ARG 512 H -0.04 0.11 -0.06 -0.55 8.46 7.92 1no7A1 ARG 512 HA -0.02 0.02 0.31 -0.75 4.34 3.90 1no7A1 ARG 512 HB2 0.09 0.02 0.07 -0.04 1.90 2.04 1no7A1 ARG 512 HB3 0.04 0.01 0.03 -0.04 1.80 1.85 1no7A1 ARG 512 HG2 -0.25 0.02 0.11 -0.04 1.67 1.51 1no7A1 ARG 512 HG3 -0.23 -0.07 0.16 -0.04 1.67 1.49 1no7A1 ARG 512 HD2 -1.08 0.03 0.10 -0.04 3.22 2.22 1no7A1 ARG 512 HD3 -1.11 -0.00 0.04 -0.04 3.22 2.10 1no7A1 LEU 513 H 0.12 0.24 -0.81 -0.55 8.37 7.37 1no7A1 LEU 513 HA 0.18 0.05 0.47 -0.75 4.35 4.30 1no7A1 LEU 513 HB2 0.05 0.02 0.11 -0.04 1.64 1.77 1no7A1 LEU 513 HB3 0.07 -0.03 -0.07 -0.04 1.64 1.57 1no7A1 LEU 513 HG 0.18 0.05 0.01 -0.04 1.64 1.84 1no7A1 LEU 513 HD13 -0.16 -0.03 -0.09 -0.04 0.93 0.60 1no7A1 LEU 513 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.61 1no7A1 ALA 514 H 0.05 0.34 0.08 -0.55 8.40 8.32 1no7A1 ALA 514 HA 0.03 0.01 0.41 -0.75 4.34 4.04 1no7A1 ALA 514 HB3 0.01 -0.04 0.12 -0.04 1.41 1.46 1no7A1 HIS 515 H 0.16 0.47 -0.45 -0.55 8.41 8.04 1no7A1 HIS 515 HA 0.02 -0.03 0.46 -0.75 4.63 4.33 1no7A1 HIS 515 HB2 0.01 -0.09 -0.03 -0.04 3.26 3.11 1no7A1 HIS 515 HB3 0.03 -0.01 0.04 -0.04 3.20 3.21 1no7A1 HIS 515 HD2 0.00 -0.06 -0.04 -0.04 6.97 6.83 1no7A1 HIS 515 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.66 1no7A1 GLY 516 H 0.40 0.05 0.02 -0.55 8.43 8.36 1no7A1 GLY 516 HA2 0.24 -0.05 0.29 -0.51 4.01 3.98 1no7A1 GLY 516 HA3 0.23 0.00 0.28 -0.51 4.01 4.02 1no7A1 ARG 517 H 0.12 0.03 0.19 -0.55 8.46 8.24 1no7A1 ARG 517 HA 0.04 0.32 0.95 -0.75 4.34 4.90 1no7A1 ARG 517 HB2 0.03 0.03 0.03 -0.04 1.90 1.95 1no7A1 ARG 517 HB3 0.05 -0.09 0.05 -0.04 1.80 1.77 1no7A1 ARG 517 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.59 1no7A1 ARG 517 HG3 -0.02 0.10 -0.11 -0.04 1.67 1.60 1no7A1 ARG 517 HD2 -0.02 -0.03 0.29 -0.04 3.22 3.42 1no7A1 ARG 517 HD3 -0.01 0.03 0.09 -0.04 3.22 3.28 1no7A1 VAL 518 H -0.08 0.24 0.16 -0.55 8.24 8.02 1no7A1 VAL 518 HA 0.01 0.13 0.99 -0.75 4.13 4.50 1no7A1 VAL 518 HB -1.64 -0.17 -0.02 -0.04 2.12 0.26 1no7A1 VAL 518 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 1no7A1 VAL 518 HG23 -0.37 0.06 0.09 -0.04 0.95 0.69 1no7A1 ARG 519 H 0.22 0.10 0.17 -0.55 8.46 8.40 1no7A1 ARG 519 HA 0.05 0.18 0.46 -0.75 4.34 4.27 1no7A1 ARG 519 HB2 0.32 0.03 0.16 -0.04 1.90 2.36 1no7A1 ARG 519 HB3 0.51 -0.13 0.18 -0.04 1.80 2.31 1no7A1 ARG 519 HG2 0.19 0.04 -0.10 -0.04 1.67 1.75 1no7A1 ARG 519 HG3 0.16 0.01 0.02 -0.04 1.67 1.83 1no7A1 ARG 519 HD2 0.33 0.01 -0.02 -0.04 3.22 3.50 1no7A1 ARG 519 HD3 0.19 0.01 0.01 -0.04 3.22 3.39 1no7A1 TRP 520 H 0.81 0.05 0.07 -0.55 7.97 8.35 1no7A1 TRP 520 HA 0.01 0.07 0.26 -0.75 4.62 4.21 1no7A1 TRP 520 HB2 -0.22 -0.02 0.07 -0.04 3.23 3.01 1no7A1 TRP 520 HB3 -0.39 0.02 0.10 -0.04 3.23 2.91 1no7A1 TRP 520 HD1 -0.24 -0.05 -0.08 -0.04 7.22 6.81 1no7A1 TRP 520 HE1 -0.34 0.09 -0.00 -0.04 10.20 9.91 1no7A1 TRP 520 HE3 -0.04 -0.03 0.14 -0.04 7.59 7.62 1no7A1 TRP 520 HZ2 -0.88 0.17 -0.03 -0.04 7.44 6.66 1no7A1 TRP 520 HZ3 0.09 0.18 0.14 -0.04 7.13 7.51 1no7A1 TRP 520 HH2 0.06 0.05 0.08 -0.04 7.19 7.34 1no7A1 VAL 521 H -1.20 -0.01 -0.59 -0.55 8.24 5.88 1no7A1 VAL 521 HA -0.32 0.00 0.49 -0.75 4.13 3.54 1no7A1 VAL 521 HB -0.58 0.04 0.13 -0.04 2.12 1.67 1no7A1 VAL 521 HG13 -0.22 -0.01 0.11 -0.04 0.97 0.81 1no7A1 VAL 521 HG23 -1.26 -0.05 0.00 -0.04 0.95 -0.39 1no7A1 ALA 522 H -0.08 0.32 0.19 -0.55 8.40 8.29 1no7A1 ALA 522 HA -0.07 0.12 0.32 -0.75 4.34 3.95 1no7A1 ALA 522 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.37 1no7A1 ALA 540 HA 0.03 -0.02 0.22 -0.75 4.34 3.82 1no7A1 ALA 540 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 1no7A1 LEU 541 H 0.08 0.22 0.04 -0.55 8.37 8.16 1no7A1 LEU 541 HA -0.02 0.20 0.88 -0.75 4.35 4.65 1no7A1 LEU 541 HB2 0.11 0.16 0.15 -0.04 1.64 2.03 1no7A1 LEU 541 HB3 0.06 -0.07 0.19 -0.04 1.64 1.78 1no7A1 LEU 541 HG 0.02 0.03 -0.12 -0.04 1.64 1.52 1no7A1 LEU 541 HD13 0.08 -0.04 -0.11 -0.04 0.93 0.82 1no7A1 LEU 541 HD23 0.05 -0.00 -0.16 -0.04 0.89 0.74 1no7A1 GLU 542 H 0.03 0.23 -0.37 -0.55 8.60 7.95 1no7A1 GLU 542 HA 0.15 0.15 0.67 -0.75 4.29 4.51 1no7A1 GLU 542 HB2 0.08 0.02 0.09 -0.04 2.09 2.23 1no7A1 GLU 542 HB3 0.04 0.01 0.11 -0.04 1.99 2.11 1no7A1 GLU 542 HG2 0.05 -0.05 0.03 -0.04 2.34 2.33 1no7A1 GLU 542 HG3 0.05 -0.01 -0.00 -0.04 2.34 2.34 1no7A1 LEU 543 H -0.22 0.48 -0.31 -0.55 8.37 7.77 1no7A1 LEU 543 HA -0.15 0.07 0.39 -0.75 4.35 3.91 1no7A1 LEU 543 HB2 -1.38 0.01 -0.03 -0.04 1.64 0.20 1no7A1 LEU 543 HB3 -0.45 -0.03 0.02 -0.04 1.64 1.13 1no7A1 LEU 543 HG -0.70 0.19 -0.01 -0.04 1.64 1.08 1no7A1 LEU 543 HD13 -0.49 -0.01 -0.03 -0.04 0.93 0.35 1no7A1 LEU 543 HD23 -0.17 -0.04 -0.20 -0.04 0.89 0.45 1no7A1 HIS 544 H 0.34 0.22 -0.12 -0.55 8.41 8.31 1no7A1 HIS 544 HA 0.10 0.20 0.71 -0.75 4.63 4.89 1no7A1 HIS 544 HB2 0.08 0.04 -0.38 -0.04 3.26 2.96 1no7A1 HIS 544 HB3 0.50 -0.04 -0.15 -0.04 3.20 3.47 1no7A1 HIS 544 HD2 0.68 0.01 -0.25 -0.04 6.97 7.36 1no7A1 HIS 544 HE1 0.07 -0.01 0.02 -0.04 7.75 7.79 1no7A1 PRO 545 HA -0.00 0.12 0.45 -0.51 4.44 4.50 1no7A1 PRO 545 HB2 -0.19 -0.04 0.13 -0.04 2.28 2.14 1no7A1 PRO 545 HB3 -0.07 0.07 0.07 -0.04 2.02 2.04 1no7A1 PRO 545 HG2 -0.15 0.03 0.08 -0.04 2.03 1.95 1no7A1 PRO 545 HG3 -0.08 0.06 0.05 -0.04 2.03 2.02 1no7A1 PRO 545 HD2 -1.50 0.05 0.18 -0.04 3.68 2.37 1no7A1 PRO 545 HD3 -0.15 0.20 0.20 -0.04 3.65 3.86 1no7A1 ALA 546 H -0.21 0.07 -0.03 -0.55 8.40 7.68 1no7A1 ALA 546 HA 0.06 0.15 0.29 -0.75 4.34 4.09 1no7A1 ALA 546 HB3 0.47 -0.01 0.06 -0.04 1.41 1.88 1no7A1 PHE 547 H 0.36 0.32 -1.01 -0.55 8.34 7.46 1no7A1 PHE 547 HA 0.02 0.05 0.98 -0.75 4.62 4.92 1no7A1 PHE 547 HB2 0.07 -0.09 -0.19 -0.04 3.15 2.90 1no7A1 PHE 547 HB3 -0.60 -0.01 -0.05 -0.04 3.06 2.36 1no7A1 PHE 547 HD2 0.20 -0.11 -0.52 -0.04 7.28 6.80 1no7A1 PHE 547 HE2 0.08 -0.03 -0.13 -0.04 7.38 7.26 1no7A1 PHE 547 HZ -0.11 -0.09 -0.07 -0.04 7.32 7.01 1no7A1 ASP 548 H -0.15 0.75 0.37 -0.55 8.40 8.83 1no7A1 ASP 548 HA 0.06 0.15 0.93 -0.75 4.63 5.01 1no7A1 ASP 548 HB2 -0.02 0.07 0.09 -0.04 2.71 2.82 1no7A1 ASP 548 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.68 1no7A1 PHE 549 H 0.22 0.24 0.20 -0.55 8.34 8.45 1no7A1 PHE 549 HA -0.32 0.26 1.14 -0.75 4.62 4.95 1no7A1 PHE 549 HB2 -0.04 0.18 0.28 -0.04 3.15 3.53 1no7A1 PHE 549 HB3 -0.12 0.02 0.05 -0.04 3.06 2.96 1no7A1 PHE 549 HD2 -0.04 0.08 -0.00 -0.04 7.28 7.28 1no7A1 PHE 549 HE2 0.01 0.04 -0.09 -0.04 7.38 7.30 1no7A1 PHE 549 HZ -0.15 -0.01 -0.18 -0.04 7.32 6.95 1no7A1 PHE 550 H -0.87 0.82 0.36 -0.55 8.34 8.10 1no7A1 PHE 550 HA -0.07 0.10 0.80 -0.75 4.62 4.69 1no7A1 PHE 550 HB2 -0.27 -0.03 -0.04 -0.04 3.15 2.77 1no7A1 PHE 550 HB3 -1.05 0.00 -0.24 -0.04 3.06 1.73 1no7A1 PHE 550 HD2 -0.51 0.02 -0.61 -0.04 7.28 6.14 1no7A1 PHE 550 HE2 -0.19 0.06 -0.13 -0.04 7.38 7.07 1no7A1 PHE 550 HZ -0.44 0.06 -0.17 -0.04 7.32 6.72 1no7A1 VAL 551 H 0.24 0.09 0.10 -0.55 8.24 8.12 1no7A1 VAL 551 HA 0.10 0.06 0.53 -0.75 4.13 4.06 1no7A1 VAL 551 HB 0.22 -0.04 0.19 -0.04 2.12 2.45 1no7A1 VAL 551 HG13 0.12 0.05 -0.04 -0.04 0.97 1.05 1no7A1 VAL 551 HG23 0.15 -0.03 0.08 -0.04 0.95 1.11 1no7A1 GLY 552 H 0.05 -0.09 0.48 -0.55 8.43 8.33 1no7A1 GLY 552 HA2 0.48 -0.06 0.10 -0.51 4.01 4.02 1no7A1 GLY 552 HA3 0.15 -0.12 0.22 -0.51 4.01 3.76 1no7A1 VAL 553 HA 0.12 0.09 0.30 -0.75 4.13 3.89 1no7A1 VAL 553 HB 0.26 0.06 0.05 -0.04 2.12 2.44 1no7A1 VAL 553 HG13 0.11 -0.04 -0.15 -0.04 0.97 0.85 1no7A1 VAL 553 HG23 0.20 0.03 -0.10 -0.04 0.95 1.03 1no7A1 ALA 554 H 0.07 0.14 -0.08 -0.55 8.40 7.98 1no7A1 ALA 554 HA 0.09 0.25 -0.10 -0.75 4.34 3.82 1no7A1 ALA 554 HB3 0.04 -0.03 0.11 -0.04 1.41 1.49 1no7A1 ASP 555 H 0.05 0.07 0.05 -0.55 8.40 8.02 1no7A1 ASP 555 HA 0.05 0.21 0.75 -0.75 4.63 4.89 1no7A1 ASP 555 HB2 0.03 0.01 0.03 -0.04 2.71 2.74 1no7A1 ASP 555 HB3 0.04 -0.01 0.08 -0.04 2.70 2.77 1no7A1 VAL 556 H 0.09 0.05 -0.11 -0.55 8.24 7.72 1no7A1 VAL 556 HA 0.09 0.01 0.30 -0.75 4.13 3.78 1no7A1 VAL 556 HB 0.18 0.02 -0.10 -0.04 2.12 2.19 1no7A1 VAL 556 HG13 0.28 0.01 -0.43 -0.04 0.97 0.80 1no7A1 VAL 556 HG23 0.07 -0.03 -0.04 -0.04 0.95 0.91 1no7A1 GLU 557 H 0.09 0.11 0.03 -0.55 8.60 8.28 1no7A1 GLU 557 HA 0.10 0.11 0.51 -0.75 4.29 4.26 1no7A1 GLU 557 HB2 0.06 -0.07 0.18 -0.04 2.09 2.22 1no7A1 GLU 557 HB3 0.07 0.04 0.06 -0.04 1.99 2.12 1no7A1 GLU 557 HG2 0.06 0.06 -0.01 -0.04 2.34 2.41 1no7A1 GLU 557 HG3 0.06 -0.02 0.05 -0.04 2.34 2.39 1no7A1 LEU 558 H 0.15 0.27 0.03 -0.55 8.37 8.28 1no7A1 LEU 558 HA 0.09 -0.01 0.16 -0.75 4.35 3.84 1no7A1 LEU 558 HB2 0.20 -0.07 0.09 -0.04 1.64 1.82 1no7A1 LEU 558 HB3 0.26 0.08 -0.10 -0.04 1.64 1.85 1no7A1 LEU 558 HG 0.18 0.03 -0.02 -0.04 1.64 1.80 1no7A1 LEU 558 HD13 -0.03 0.05 0.03 -0.04 0.93 0.94 1no7A1 LEU 558 HD23 0.29 -0.02 -0.02 -0.04 0.89 1.10 1no7A1 PRO 559 HA -0.29 0.07 0.29 -0.51 4.44 4.00 1no7A1 PRO 559 HB2 -0.01 -0.05 -0.09 -0.04 2.28 2.09 1no7A1 PRO 559 HB3 0.11 0.01 0.01 -0.04 2.02 2.11 1no7A1 PRO 559 HG2 0.06 0.01 -0.10 -0.04 2.03 1.96 1no7A1 PRO 559 HG3 0.11 -0.02 -0.06 -0.04 2.03 2.03 1no7A1 PRO 559 HD2 0.14 -0.16 -0.64 -0.04 3.68 2.98 1no7A1 PRO 559 HD3 0.30 0.10 -0.03 -0.04 3.65 3.97 1no7A1 GLY 560 H -0.02 0.24 -0.26 -0.55 8.43 7.83 1no7A1 GLY 560 HA2 -0.12 0.16 0.73 -0.51 4.01 4.27 1no7A1 GLY 560 HA3 -0.03 -0.21 0.29 -0.51 4.01 3.55 1no7A1 GLY 561 H 0.02 -0.01 0.04 -0.55 8.43 7.94 1no7A1 GLY 561 HA2 0.12 -0.12 0.37 -0.51 4.01 3.87 1no7A1 GLY 561 HA3 0.29 0.18 0.39 -0.51 4.01 4.36 1no7A1 ASP 562 H 0.13 0.05 0.12 -0.55 8.40 8.15 1no7A1 ASP 562 HA 0.17 0.16 0.57 -0.75 4.63 4.77 1no7A1 ASP 562 HB2 0.09 -0.07 0.13 -0.04 2.71 2.82 1no7A1 ASP 562 HB3 0.12 0.03 -0.08 -0.04 2.70 2.73 1no7A1 VAL 563 H 0.13 0.12 0.04 -0.55 8.24 7.99 1no7A1 VAL 563 HA 0.07 0.23 0.59 -0.75 4.13 4.26 1no7A1 VAL 563 HB -0.16 -0.05 -0.11 -0.04 2.12 1.75 1no7A1 VAL 563 HG13 -0.61 0.03 0.03 -0.04 0.97 0.38 1no7A1 VAL 563 HG23 0.02 0.02 -0.28 -0.04 0.95 0.67 1no7A1 PRO 564 HA -0.69 0.13 0.38 -0.51 4.44 3.76 1no7A1 PRO 564 HB2 -0.35 -0.04 0.11 -0.04 2.28 1.95 1no7A1 PRO 564 HB3 -0.37 0.07 -0.01 -0.04 2.02 1.66 1no7A1 PRO 564 HG2 -0.35 0.03 -0.01 -0.04 2.03 1.66 1no7A1 PRO 564 HG3 -1.04 0.10 -0.06 -0.04 2.03 1.00 1no7A1 PRO 564 HD2 -0.91 0.07 0.14 -0.04 3.68 2.93 1no7A1 PRO 564 HD3 -0.51 0.19 0.08 -0.04 3.65 3.37 1no7A1 PRO 565 HA -0.09 0.04 0.35 -0.51 4.44 4.23 1no7A1 PRO 565 HB2 -0.02 -0.06 0.14 -0.04 2.28 2.30 1no7A1 PRO 565 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1no7A1 PRO 565 HG2 0.02 -0.03 0.05 -0.04 2.03 2.02 1no7A1 PRO 565 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 1no7A1 PRO 565 HD2 -0.09 0.02 0.09 -0.04 3.68 3.67 1no7A1 PRO 565 HD3 -0.14 0.33 0.28 -0.04 3.65 4.07 1no7A1 ALA 566 H -0.14 0.54 0.48 -0.55 8.40 8.74 1no7A1 ALA 566 HA -0.08 -0.02 0.30 -0.75 4.34 3.79 1no7A1 ALA 566 HB3 -0.09 -0.01 0.11 -0.04 1.41 1.38 1no7A1 GLY 567 H -0.03 0.17 0.10 -0.55 8.43 8.13 1no7A1 GLY 567 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.81 1no7A1 GLY 567 HA3 -0.01 0.16 0.55 -0.51 4.01 4.20 1no7A1 PRO 568 HA 0.02 0.07 0.42 -0.51 4.44 4.43 1no7A1 PRO 568 HB2 0.02 0.04 0.07 -0.04 2.28 2.36 1no7A1 PRO 568 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1no7A1 PRO 568 HG2 0.02 -0.06 0.11 -0.04 2.03 2.06 1no7A1 PRO 568 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1no7A1 PRO 568 HD2 0.00 0.19 0.15 -0.04 3.68 3.98 1no7A1 PRO 568 HD3 0.00 0.11 0.18 -0.04 3.65 3.90 1no7A1 GLY 569 H 0.03 0.27 0.31 -0.55 8.43 8.49 1no7A1 GLY 569 HA2 0.06 -0.04 0.30 -0.51 4.01 3.82 1no7A1 GLY 569 HA3 0.06 0.08 0.32 -0.51 4.01 3.96 1no7A1 GLU 570 H 0.06 0.08 -0.11 -0.55 8.60 8.08 1no7A1 GLU 570 HA 0.03 0.07 0.47 -0.75 4.29 4.11 1no7A1 GLU 570 HB2 0.02 -0.07 0.10 -0.04 2.09 2.10 1no7A1 GLU 570 HB3 0.04 0.03 0.03 -0.04 1.99 2.04 1no7A1 GLU 570 HG2 0.07 0.15 -0.36 -0.04 2.34 2.16 1no7A1 GLU 570 HG3 0.03 -0.07 -0.51 -0.04 2.34 1.74 1no7A1 ILE 571 H -0.00 0.18 0.10 -0.55 8.25 7.98 1no7A1 ILE 571 HA -0.03 -0.01 1.19 -0.75 4.18 4.57 1no7A1 ILE 571 HB 0.01 0.02 -0.10 -0.04 1.89 1.78 1no7A1 ILE 571 HG12 -0.03 -0.01 -0.29 -0.04 1.49 1.12 1no7A1 ILE 571 HG13 -0.05 0.15 -0.14 -0.04 1.21 1.13 1no7A1 ILE 571 HG23 -0.01 -0.02 0.09 -0.04 0.93 0.95 1no7A1 ILE 571 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 1no7A1 GLN 572 H -0.31 0.31 0.34 -0.55 8.47 8.27 1no7A1 GLN 572 HA -0.19 0.16 0.96 -0.75 4.36 4.54 1no7A1 GLN 572 HB2 -0.57 0.04 -0.03 -0.04 2.15 1.55 1no7A1 GLN 572 HB3 -0.15 -0.00 0.14 -0.04 2.02 1.97 1no7A1 GLN 572 HG2 0.00 0.01 -0.13 -0.04 2.40 2.24 1no7A1 GLN 572 HG3 0.01 -0.13 0.01 -0.04 2.39 2.24 1no7A1 GLN 572 HE21 0.27 -0.06 0.05 -0.04 6.97 7.20 1no7A1 GLN 572 HE22 0.18 0.34 0.18 -0.04 7.69 8.35 1no7A1 ALA 573 H -0.30 0.26 0.24 -0.55 8.40 8.06 1no7A1 ALA 573 HA -0.71 0.36 1.13 -0.75 4.34 4.36 1no7A1 ALA 573 HB3 -0.54 -0.03 -0.05 -0.04 1.41 0.75 1no7A1 THR 574 H -0.24 0.70 0.43 -0.55 8.28 8.62 1no7A1 THR 574 HA -0.05 0.18 0.95 -0.75 4.39 4.72 1no7A1 THR 574 HB -0.19 0.01 -0.01 -0.04 4.32 4.08 1no7A1 THR 574 HG23 0.01 0.07 0.03 -0.04 1.22 1.29 1no7A1 TRP 575 H 0.08 0.22 0.10 -0.55 7.97 7.81 1no7A1 TRP 575 HA -0.81 0.15 0.74 -0.75 4.62 3.95 1no7A1 TRP 575 HB2 -0.42 -0.05 0.07 -0.04 3.23 2.79 1no7A1 TRP 575 HB3 -0.23 -0.00 0.17 -0.04 3.23 3.12 1no7A1 TRP 575 HD1 -1.30 0.37 0.13 -0.04 7.22 6.38 1no7A1 TRP 575 HE1 -0.21 -0.10 -0.04 -0.04 10.20 9.80 1no7A1 TRP 575 HE3 -0.11 0.05 0.03 -0.04 7.59 7.52 1no7A1 TRP 575 HZ2 -0.05 -0.18 -0.07 -0.04 7.44 7.09 1no7A1 TRP 575 HZ3 -0.04 -0.09 0.04 -0.04 7.13 7.00 1no7A1 TRP 575 HH2 -0.02 -0.15 0.07 -0.04 7.19 7.05 1no7A1 ARG 576 H -0.34 0.13 0.04 -0.55 8.46 7.74 1no7A1 ARG 576 HA -0.36 -0.05 0.23 -0.75 4.34 3.42 1no7A1 ARG 576 HB2 -0.29 0.02 -0.14 -0.04 1.90 1.45 1no7A1 ARG 576 HB3 -0.27 -0.01 -0.20 -0.04 1.80 1.28 1no7A1 ARG 576 HG2 -0.10 -0.04 -0.13 -0.04 1.67 1.36 1no7A1 ARG 576 HG3 -0.12 -0.08 -0.26 -0.04 1.67 1.17 1no7A1 ARG 576 HD2 -0.02 0.35 0.01 -0.04 3.22 3.52 1no7A1 ARG 576 HD3 -0.05 -0.11 -0.22 -0.04 3.22 2.79 1no7A1 VAL 577 H -0.53 0.03 0.14 -0.55 8.24 7.33 1no7A1 VAL 577 HA -2.09 0.13 0.60 -0.75 4.13 2.01 1no7A1 VAL 577 HB -0.41 0.03 0.19 -0.04 2.12 1.89 1no7A1 VAL 577 HG13 -0.37 -0.04 -0.15 -0.04 0.97 0.37 1no7A1 VAL 577 HG23 -0.52 0.02 0.03 -0.04 0.95 0.43 1no7A1 VAL 578 H -0.34 0.08 0.11 -0.55 8.24 7.54 1no7A1 VAL 578 HA -0.18 0.31 0.72 -0.75 4.13 4.23 1no7A1 VAL 578 HB -0.22 0.30 0.27 -0.04 2.12 2.42 1no7A1 VAL 578 HG13 -0.17 -0.00 -0.18 -0.04 0.97 0.58 1no7A1 VAL 578 HG23 -0.28 -0.04 0.05 -0.04 0.95 0.63 1no7A1 ASN 579 H -0.05 0.57 0.18 -0.55 8.53 8.69 1no7A1 ASN 579 HA -0.05 0.05 0.31 -0.75 4.76 4.30 1no7A1 ASN 579 HB2 0.06 -0.07 0.04 -0.04 2.88 2.87 1no7A1 ASN 579 HB3 0.06 0.14 0.07 -0.04 2.79 3.02 1no7A1 ASN 579 HD21 0.10 0.03 -0.14 -0.04 7.03 6.98 1no7A1 ASN 579 HD22 0.12 0.08 0.02 -0.04 7.74 7.92 1no7A1 GLY 580 H -0.15 0.57 -0.10 -0.55 8.43 8.20 1no7A1 GLY 580 HA2 -0.09 0.02 0.32 -0.51 4.01 3.74 1no7A1 GLY 580 HA3 -0.22 0.01 0.24 -0.51 4.01 3.52 1no7A1 ASN 581 H -0.16 0.42 -0.77 -0.55 8.53 7.48 1no7A1 ASN 581 HA -0.10 0.00 0.46 -0.75 4.76 4.37 1no7A1 ASN 581 HB2 -0.20 0.27 -0.05 -0.04 2.88 2.86 1no7A1 ASN 581 HB3 -0.13 -0.03 0.01 -0.04 2.79 2.60 1no7A1 ASN 581 HD21 -0.19 0.08 -0.22 -0.04 7.03 6.66 1no7A1 ASN 581 HD22 -0.27 -0.16 0.02 -0.04 7.74 7.29 1no7A1 LEU 582 H -0.05 0.47 -0.31 -0.55 8.37 7.93 1no7A1 LEU 582 HA -0.01 0.08 0.45 -0.75 4.35 4.11 1no7A1 LEU 582 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 1no7A1 LEU 582 HB3 0.01 -0.07 -0.05 -0.04 1.64 1.49 1no7A1 LEU 582 HG -0.03 0.06 0.01 -0.04 1.64 1.64 1no7A1 LEU 582 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.83 1no7A1 LEU 582 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 1no7A1 PRO 583 HA 0.03 0.04 0.38 -0.51 4.44 4.37 1no7A1 PRO 583 HB2 0.04 -0.17 0.08 -0.04 2.28 2.20 1no7A1 PRO 583 HB3 0.07 0.10 0.17 -0.04 2.02 2.32 1no7A1 PRO 583 HG2 0.04 -0.16 0.09 -0.04 2.03 1.95 1no7A1 PRO 583 HG3 0.07 0.08 0.12 -0.04 2.03 2.26 1no7A1 PRO 583 HD2 0.03 0.09 0.26 -0.04 3.68 4.02 1no7A1 PRO 583 HD3 0.05 0.22 0.27 -0.04 3.65 4.15 1no7A1 LEU 584 H 0.02 0.14 0.15 -0.55 8.37 8.13 1no7A1 LEU 584 HA -0.00 0.54 0.35 -0.75 4.35 4.49 1no7A1 LEU 584 HB2 0.01 -0.01 0.09 -0.04 1.64 1.69 1no7A1 LEU 584 HB3 -0.01 -0.10 0.01 -0.04 1.64 1.51 1no7A1 LEU 584 HG -0.01 0.05 0.03 -0.04 1.64 1.67 1no7A1 LEU 584 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1no7A1 LEU 584 HD23 -0.08 0.05 0.03 -0.04 0.89 0.85 1no7A1 ALA 585 H 0.02 -0.02 -0.56 -0.55 8.40 7.29 1no7A1 ALA 585 HA 0.01 0.05 0.36 -0.75 4.34 4.01 1no7A1 ALA 585 HB3 0.02 -0.02 0.05 -0.04 1.41 1.41 1no7A1 LEU 586 H 0.02 0.05 -0.09 -0.55 8.37 7.80 1no7A1 LEU 586 HA -0.01 -0.02 0.28 -0.75 4.35 3.85 1no7A1 LEU 586 HB2 0.01 0.07 0.02 -0.04 1.64 1.70 1no7A1 LEU 586 HB3 -0.00 0.01 -0.06 -0.04 1.64 1.54 1no7A1 LEU 586 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 1no7A1 LEU 586 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 1no7A1 LEU 586 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1no7A1 CYS 587 H 0.02 0.49 -0.59 -0.55 8.50 7.87 1no7A1 CYS 587 HA 0.04 0.11 0.85 -0.75 4.58 4.82 1no7A1 CYS 587 HB2 0.05 -0.08 -0.20 -0.04 2.97 2.70 1no7A1 CYS 587 HB3 0.04 0.16 -0.00 -0.04 2.97 3.13 1no7A1 PRO 588 HA 0.01 0.20 0.48 -0.51 4.44 4.62 1no7A1 PRO 588 HB2 0.10 -0.25 -0.03 -0.04 2.28 2.07 1no7A1 PRO 588 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1no7A1 PRO 588 HG2 -0.00 -0.04 0.05 -0.04 2.03 2.00 1no7A1 PRO 588 HG3 0.00 0.20 0.06 -0.04 2.03 2.25 1no7A1 PRO 588 HD2 0.07 -0.03 0.14 -0.04 3.68 3.82 1no7A1 PRO 588 HD3 -0.01 0.39 0.03 -0.04 3.65 4.02 1no7A1 ALA 589 H -0.03 0.18 0.20 -0.55 8.40 8.20 1no7A1 ALA 589 HA -0.31 0.17 0.48 -0.75 4.34 3.92 1no7A1 ALA 589 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 1no7A1 ALA 590 H -0.02 0.15 0.02 -0.55 8.40 8.01 1no7A1 ALA 590 HA -0.00 0.03 0.28 -0.75 4.34 3.89 1no7A1 ALA 590 HB3 0.02 0.02 0.04 -0.04 1.41 1.46 1no7A1 PHE 591 H 0.12 0.08 -0.98 -0.55 8.34 7.01 1no7A1 PHE 591 HA -0.02 0.03 0.46 -0.75 4.62 4.33 1no7A1 PHE 591 HB2 -0.03 -0.04 0.03 -0.04 3.15 3.06 1no7A1 PHE 591 HB3 -0.05 0.28 0.07 -0.04 3.06 3.32 1no7A1 PHE 591 HD2 -0.03 0.02 -0.04 -0.04 7.28 7.19 1no7A1 PHE 591 HE2 -0.01 0.02 -0.08 -0.04 7.38 7.27 1no7A1 PHE 591 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 1no7A1 ARG 592 H -0.23 0.49 0.07 -0.55 8.46 8.23 1no7A1 ARG 592 HA -0.79 -0.01 0.27 -0.75 4.34 3.06 1no7A1 ARG 592 HB2 -0.20 -0.05 -0.03 -0.04 1.90 1.59 1no7A1 ARG 592 HB3 -0.29 0.05 0.07 -0.04 1.80 1.59 1no7A1 ARG 592 HG2 -0.33 0.31 0.36 -0.04 1.67 1.97 1no7A1 ARG 592 HG3 -0.92 -0.09 0.02 -0.04 1.67 0.63 1no7A1 ARG 592 HD2 -0.10 0.22 -0.16 -0.04 3.22 3.13 1no7A1 ARG 592 HD3 -0.33 -0.11 -0.10 -0.04 3.22 2.64 1no7A1 ASP 593 H -0.16 0.60 -0.49 -0.55 8.40 7.81 1no7A1 ASP 593 HA 0.02 -0.02 0.30 -0.75 4.63 4.18 1no7A1 ASP 593 HB2 -0.03 0.11 -0.03 -0.04 2.71 2.73 1no7A1 ASP 593 HB3 0.00 -0.05 -0.08 -0.04 2.70 2.53 1no7A1 ALA 594 H -0.05 0.49 -0.01 -0.55 8.40 8.28 1no7A1 ALA 594 HA -0.00 -0.11 0.35 -0.75 4.34 3.83 1no7A1 ALA 594 HB3 0.04 0.03 0.16 -0.04 1.41 1.60 1no7A1 ARG 595 H -0.28 0.57 -0.39 -0.55 8.46 7.81 1no7A1 ARG 595 HA -0.08 -0.01 0.30 -0.75 4.34 3.81 1no7A1 ARG 595 HB2 -0.68 -0.06 -0.05 -0.04 1.90 1.07 1no7A1 ARG 595 HB3 -0.33 0.21 0.15 -0.04 1.80 1.79 1no7A1 ARG 595 HG2 -0.11 0.02 -0.12 -0.04 1.67 1.41 1no7A1 ARG 595 HG3 -0.08 0.01 -0.10 -0.04 1.67 1.45 1no7A1 ARG 595 HD2 -0.05 0.06 -0.07 -0.04 3.22 3.12 1no7A1 ARG 595 HD3 -0.25 -0.06 -0.08 -0.04 3.22 2.80 1no7A1 GLY 596 H -0.06 0.59 0.02 -0.55 8.43 8.42 1no7A1 GLY 596 HA2 0.08 0.07 0.19 -0.51 4.01 3.84 1no7A1 GLY 596 HA3 0.08 -0.03 0.20 -0.51 4.01 3.75 1no7A1 LEU 597 H 0.01 0.69 -0.21 -0.55 8.37 8.31 1no7A1 LEU 597 HA 0.05 -0.11 0.33 -0.75 4.35 3.87 1no7A1 LEU 597 HB2 0.02 -0.04 0.01 -0.04 1.64 1.59 1no7A1 LEU 597 HB3 0.01 0.22 0.17 -0.04 1.64 2.00 1no7A1 LEU 597 HG 0.02 -0.03 -0.02 -0.04 1.64 1.57 1no7A1 LEU 597 HD13 0.01 -0.01 -0.32 -0.04 0.93 0.57 1no7A1 LEU 597 HD23 0.03 -0.04 0.04 -0.04 0.89 0.88 1no7A1 GLU 598 H -0.00 0.68 -0.01 -0.55 8.60 8.72 1no7A1 GLU 598 HA -0.00 -0.06 0.51 -0.75 4.29 3.98 1no7A1 GLU 598 HB2 0.01 -0.08 0.11 -0.04 2.09 2.09 1no7A1 GLU 598 HB3 0.00 0.16 0.09 -0.04 1.99 2.20 1no7A1 GLU 598 HG2 0.00 0.09 -0.09 -0.04 2.34 2.30 1no7A1 GLU 598 HG3 0.00 -0.10 0.07 -0.04 2.34 2.27 1no7A1 LEU 599 H -0.01 0.39 -0.37 -0.55 8.37 7.82 1no7A1 LEU 599 HA -0.02 0.03 0.36 -0.75 4.35 3.97 1no7A1 LEU 599 HB2 0.02 0.17 0.19 -0.04 1.64 1.98 1no7A1 LEU 599 HB3 -0.03 -0.10 -0.04 -0.04 1.64 1.43 1no7A1 LEU 599 HG 0.07 0.04 -0.02 -0.04 1.64 1.68 1no7A1 LEU 599 HD13 0.16 -0.03 -0.13 -0.04 0.93 0.88 1no7A1 LEU 599 HD23 0.16 -0.01 0.00 -0.04 0.89 1.01 1no7A1 GLY 600 H -0.08 0.37 -0.31 -0.55 8.43 7.87 1no7A1 GLY 600 HA2 -0.87 -0.04 0.34 -0.51 4.01 2.93 1no7A1 GLY 600 HA3 -0.07 -0.10 0.26 -0.51 4.01 3.59 1no7A1 VAL 601 H -0.04 0.26 -0.01 -0.55 8.24 7.90 1no7A1 VAL 601 HA -0.02 -0.15 0.34 -0.75 4.13 3.54 1no7A1 VAL 601 HB -0.01 -0.10 0.03 -0.04 2.12 2.00 1no7A1 VAL 601 HG13 -0.00 0.01 0.11 -0.04 0.97 1.05 1no7A1 VAL 601 HG23 -0.02 0.13 0.04 -0.04 0.95 1.06 1no7A1 GLY 602 H -0.02 0.01 0.18 -0.55 8.43 8.05 1no7A1 GLY 602 HA2 -0.01 -0.12 0.36 -0.51 4.01 3.72 1no7A1 GLY 602 HA3 -0.03 0.18 0.71 -0.51 4.01 4.37 1no7A1 ARG 603 H -0.06 0.40 0.03 -0.55 8.46 8.28 1no7A1 ARG 603 HA 0.01 0.08 0.88 -0.75 4.34 4.55 1no7A1 ARG 603 HB2 -0.31 0.13 0.04 -0.04 1.90 1.73 1no7A1 ARG 603 HB3 0.00 -0.23 0.11 -0.04 1.80 1.64 1no7A1 ARG 603 HG2 -0.11 -0.11 -0.07 -0.04 1.67 1.34 1no7A1 ARG 603 HG3 -0.15 0.08 -0.39 -0.04 1.67 1.16 1no7A1 ARG 603 HD2 -0.68 0.21 0.06 -0.04 3.22 2.76 1no7A1 ARG 603 HD3 -0.34 -0.21 -0.05 -0.04 3.22 2.57 1no7A1 HIS 604 H 0.20 0.08 0.12 -0.55 8.41 8.26 1no7A1 HIS 604 HA 0.09 -0.01 0.27 -0.75 4.63 4.22 1no7A1 HIS 604 HB2 0.05 0.05 0.15 -0.04 3.26 3.48 1no7A1 HIS 604 HB3 0.03 -0.00 0.07 -0.04 3.20 3.26 1no7A1 HIS 604 HD2 0.08 0.03 -0.04 -0.04 6.97 7.00 1no7A1 HIS 604 HE1 0.19 0.01 -0.11 -0.04 7.75 7.80 1no7A1 ALA 605 H -0.81 0.08 -0.01 -0.55 8.40 7.11 1no7A1 ALA 605 HA 0.11 0.06 0.59 -0.75 4.34 4.34 1no7A1 ALA 605 HB3 0.01 0.06 -0.07 -0.04 1.41 1.37 1no7A1 MET 606 H 0.07 0.14 -0.00 -0.55 8.47 8.14 1no7A1 MET 606 HA 0.07 -0.05 0.31 -0.75 4.52 4.09 1no7A1 MET 606 HB2 -0.03 -0.03 0.02 -0.04 2.15 2.07 1no7A1 MET 606 HB3 0.07 0.01 -0.11 -0.04 2.03 1.97 1no7A1 MET 606 HG2 0.19 0.04 -0.10 -0.04 2.63 2.72 1no7A1 MET 606 HG3 -0.18 -0.02 0.00 -0.04 2.56 2.32 1no7A1 MET 606 HE3 -0.86 0.01 -0.11 -0.04 2.10 1.10 1no7A1 ALA 607 H 0.04 0.00 0.16 -0.55 8.40 8.05 1no7A1 ALA 607 HA 0.01 0.24 0.49 -0.75 4.34 4.33 1no7A1 ALA 607 HB3 0.03 -0.02 0.13 -0.04 1.41 1.52 1no7A1 PRO 608 HA 0.03 0.09 0.38 -0.51 4.44 4.43 1no7A1 PRO 608 HB2 0.03 -0.04 0.12 -0.04 2.28 2.34 1no7A1 PRO 608 HB3 0.02 0.09 0.11 -0.04 2.02 2.19 1no7A1 PRO 608 HG2 0.02 0.06 0.11 -0.04 2.03 2.19 1no7A1 PRO 608 HG3 0.02 0.10 0.14 -0.04 2.03 2.24 1no7A1 PRO 608 HD2 0.03 0.04 0.19 -0.04 3.68 3.90 1no7A1 PRO 608 HD3 0.02 0.21 0.25 -0.04 3.65 4.08 1no7A1 ALA 609 H 0.05 0.10 -0.19 -0.55 8.40 7.81 1no7A1 ALA 609 HA 0.05 0.10 0.35 -0.75 4.34 4.09 1no7A1 ALA 609 HB3 0.10 -0.00 0.08 -0.04 1.41 1.55 1no7A1 THR 610 H 0.07 0.05 -0.08 -0.55 8.28 7.78 1no7A1 THR 610 HA 0.07 -0.02 0.29 -0.75 4.39 3.97 1no7A1 THR 610 HB 0.05 0.04 -0.07 -0.04 4.32 4.30 1no7A1 THR 610 HG23 0.06 -0.03 0.07 -0.04 1.22 1.28 1no7A1 ILE 611 H 0.06 0.44 -0.62 -0.55 8.25 7.58 1no7A1 ILE 611 HA 0.18 0.02 0.49 -0.75 4.18 4.11 1no7A1 ILE 611 HB 0.07 0.12 0.18 -0.04 1.89 2.21 1no7A1 ILE 611 HG12 0.13 -0.08 -0.09 -0.04 1.49 1.41 1no7A1 ILE 611 HG13 0.07 0.15 -0.24 -0.04 1.21 1.15 1no7A1 ILE 611 HG23 0.18 -0.02 -0.08 -0.04 0.93 0.98 1no7A1 ILE 611 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1no7A1 ALA 612 H 0.04 0.55 0.23 -0.55 8.40 8.68 1no7A1 ALA 612 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 1no7A1 ALA 612 HB3 0.00 -0.00 0.13 -0.04 1.41 1.49 1no7A1 ALA 613 H 0.02 0.58 -0.29 -0.55 8.40 8.16 1no7A1 ALA 613 HA -0.04 0.39 0.50 -0.75 4.34 4.43 1no7A1 ALA 613 HB3 0.12 -0.06 -0.04 -0.04 1.41 1.39 1no7A1 VAL 614 H -0.08 0.53 0.02 -0.55 8.24 8.16 1no7A1 VAL 614 HA -0.12 -0.08 0.40 -0.75 4.13 3.58 1no7A1 VAL 614 HB -0.68 0.09 0.14 -0.04 2.12 1.62 1no7A1 VAL 614 HG13 -0.45 -0.01 -0.12 -0.04 0.97 0.35 1no7A1 VAL 614 HG23 -0.23 0.00 0.08 -0.04 0.95 0.76 1no7A1 ARG 615 H -0.04 0.91 -0.03 -0.55 8.46 8.75 1no7A1 ARG 615 HA 0.14 0.07 0.38 -0.75 4.34 4.18 1no7A1 ARG 615 HB2 0.17 -0.03 0.06 -0.04 1.90 2.05 1no7A1 ARG 615 HB3 0.06 -0.08 0.12 -0.04 1.80 1.87 1no7A1 ARG 615 HG2 0.08 -0.01 -0.15 -0.04 1.67 1.55 1no7A1 ARG 615 HG3 0.12 0.16 0.04 -0.04 1.67 1.95 1no7A1 ARG 615 HD2 0.05 -0.07 -0.03 -0.04 3.22 3.13 1no7A1 ARG 615 HD3 0.04 0.05 -0.03 -0.04 3.22 3.24 1no7A1 GLY 616 H 0.02 0.45 -0.04 -0.55 8.43 8.31 1no7A1 GLY 616 HA2 0.03 -0.07 0.25 -0.51 4.01 3.71 1no7A1 GLY 616 HA3 -0.00 0.14 0.29 -0.51 4.01 3.93 1no7A1 ALA 617 H 0.01 0.42 -0.30 -0.55 8.40 7.99 1no7A1 ALA 617 HA 0.14 -0.04 0.33 -0.75 4.34 4.02 1no7A1 ALA 617 HB3 -0.12 0.01 0.09 -0.04 1.41 1.35 1no7A1 PHE 618 H 0.09 0.55 0.01 -0.55 8.34 8.44 1no7A1 PHE 618 HA -0.14 -0.12 0.36 -0.75 4.62 3.96 1no7A1 PHE 618 HB2 -0.05 0.16 0.14 -0.04 3.15 3.35 1no7A1 PHE 618 HB3 -0.03 0.05 -0.12 -0.04 3.06 2.92 1no7A1 PHE 618 HD2 -0.15 0.18 -0.05 -0.04 7.28 7.22 1no7A1 PHE 618 HE2 -0.19 -0.06 -0.12 -0.04 7.38 6.96 1no7A1 PHE 618 HZ -0.12 0.00 -0.17 -0.04 7.32 6.98 1no7A1 ASP 619 H 0.10 0.42 -0.31 -0.55 8.40 8.06 1no7A1 ASP 619 HA 0.08 0.15 0.61 -0.75 4.63 4.72 1no7A1 ASP 619 HB2 0.05 -0.02 -0.08 -0.04 2.71 2.61 1no7A1 ASP 619 HB3 0.04 -0.09 0.07 -0.04 2.70 2.68 1no7A1 ASP 620 H 0.05 0.54 -0.28 -0.55 8.40 8.16 1no7A1 ASP 620 HA 0.06 -0.06 0.53 -0.75 4.63 4.41 1no7A1 ASP 620 HB2 0.13 0.11 0.04 -0.04 2.71 2.94 1no7A1 ASP 620 HB3 0.16 0.17 0.20 -0.04 2.70 3.19 1no7A1 ARG 621 H 0.06 0.18 0.20 -0.55 8.46 8.35 1no7A1 ARG 621 HA 0.08 0.17 0.35 -0.75 4.34 4.18 1no7A1 ARG 621 HB2 0.07 -0.08 -0.05 -0.04 1.90 1.80 1no7A1 ARG 621 HB3 0.07 0.14 0.05 -0.04 1.80 2.01 1no7A1 ARG 621 HG2 0.05 -0.10 0.16 -0.04 1.67 1.74 1no7A1 ARG 621 HG3 0.04 -0.04 0.04 -0.04 1.67 1.67 1no7A1 ARG 621 HD2 0.05 0.20 0.02 -0.04 3.22 3.45 1no7A1 ARG 621 HD3 0.04 -0.01 0.11 -0.04 3.22 3.32 1no7A1 ASN 622 H 0.07 0.07 -0.24 -0.55 8.53 7.89 1no7A1 ASN 622 HA 0.04 0.15 0.72 -0.75 4.76 4.91 1no7A1 ASN 622 HB2 0.03 0.03 -0.02 -0.04 2.88 2.88 1no7A1 ASN 622 HB3 -0.01 0.04 0.10 -0.04 2.79 2.88 1no7A1 ASN 622 HD21 0.02 0.00 -0.04 -0.04 7.03 6.97 1no7A1 ASN 622 HD22 0.02 0.04 -0.02 -0.04 7.74 7.73 1no7A1 TYR 623 H 0.16 0.24 -0.56 -0.55 8.29 7.58 1no7A1 TYR 623 HA -0.18 0.09 0.31 -0.75 4.56 4.03 1no7A1 TYR 623 HB2 -0.06 0.17 0.08 -0.04 3.06 3.21 1no7A1 TYR 623 HB3 -0.03 -0.03 -0.00 -0.04 2.98 2.87 1no7A1 TYR 623 HD2 -0.14 -0.04 -0.10 -0.04 7.15 6.83 1no7A1 TYR 623 HE2 -0.77 0.02 -0.01 -0.04 6.85 6.05 1no7A1 PRO 624 HA -0.45 -0.04 0.37 -0.51 4.44 3.82 1no7A1 PRO 624 HB2 -1.41 -0.21 0.02 -0.04 2.28 0.63 1no7A1 PRO 624 HB3 -0.71 0.18 0.18 -0.04 2.02 1.63 1no7A1 PRO 624 HG2 -3.13 -0.06 0.05 -0.04 2.03 -1.15 1no7A1 PRO 624 HG3 -1.77 0.09 0.08 -0.04 2.03 0.38 1no7A1 PRO 624 HD2 -1.12 0.08 0.17 -0.04 3.68 2.77 1no7A1 PRO 624 HD3 -0.47 0.28 0.22 -0.04 3.65 3.64 1no7A1 ALA 625 H -0.22 0.15 0.12 -0.55 8.40 7.90 1no7A1 ALA 625 HA 0.19 0.15 0.37 -0.75 4.34 4.30 1no7A1 ALA 625 HB3 -0.07 -0.01 0.05 -0.04 1.41 1.34 1no7A1 VAL 626 H -0.28 0.11 -0.21 -0.55 8.24 7.31 1no7A1 VAL 626 HA -0.20 0.02 0.23 -0.75 4.13 3.44 1no7A1 VAL 626 HB -0.34 0.03 -0.10 -0.04 2.12 1.68 1no7A1 VAL 626 HG13 -0.79 0.01 -0.14 -0.04 0.97 0.01 1no7A1 VAL 626 HG23 -0.44 0.01 -0.17 -0.04 0.95 0.31 1no7A1 PHE 627 H -0.24 0.29 -0.50 -0.55 8.34 7.34 1no7A1 PHE 627 HA -0.14 -0.06 0.25 -0.75 4.62 3.92 1no7A1 PHE 627 HB2 -0.84 0.26 -0.01 -0.04 3.15 2.53 1no7A1 PHE 627 HB3 -0.92 -0.04 -0.09 -0.04 3.06 1.97 1no7A1 PHE 627 HD2 -0.86 -0.01 -0.08 -0.04 7.28 6.29 1no7A1 PHE 627 HE2 -0.59 0.01 -0.03 -0.04 7.38 6.73 1no7A1 PHE 627 HZ -0.15 0.08 -0.01 -0.04 7.32 7.20 1no7A1 TYR 628 H 0.15 0.63 -0.13 -0.55 8.29 8.39 1no7A1 TYR 628 HA 0.11 0.03 0.37 -0.75 4.56 4.32 1no7A1 TYR 628 HB2 0.24 0.02 0.06 -0.04 3.06 3.34 1no7A1 TYR 628 HB3 -0.21 -0.03 -0.13 -0.04 2.98 2.57 1no7A1 TYR 628 HD2 -0.15 0.01 -0.04 -0.04 7.15 6.93 1no7A1 TYR 628 HE2 0.03 0.10 -0.10 -0.04 6.85 6.84 1no7A1 LEU 629 H 0.21 0.00 -0.16 -0.55 8.37 7.88 1no7A1 LEU 629 HA 0.14 0.00 0.22 -0.75 4.35 3.96 1no7A1 LEU 629 HB2 -0.06 0.09 0.00 -0.04 1.64 1.63 1no7A1 LEU 629 HB3 -0.11 -0.00 -0.08 -0.04 1.64 1.41 1no7A1 LEU 629 HG -0.56 -0.02 -0.11 -0.04 1.64 0.90 1no7A1 LEU 629 HD13 -0.10 -0.06 -0.21 -0.04 0.93 0.52 1no7A1 LEU 629 HD23 -0.69 0.01 -0.13 -0.04 0.89 0.04 1no7A1 LEU 630 H 0.12 0.78 -0.23 -0.55 8.37 8.50 1no7A1 LEU 630 HA 0.12 -0.00 0.29 -0.75 4.35 4.00 1no7A1 LEU 630 HB2 0.25 0.09 0.04 -0.04 1.64 1.97 1no7A1 LEU 630 HB3 0.19 -0.04 -0.13 -0.04 1.64 1.61 1no7A1 LEU 630 HG 0.07 0.02 -0.17 -0.04 1.64 1.51 1no7A1 LEU 630 HD13 0.17 -0.02 -0.15 -0.04 0.93 0.89 1no7A1 LEU 630 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 1no7A1 GLN 631 H 0.28 0.81 -0.09 -0.55 8.47 8.92 1no7A1 GLN 631 HA 0.15 -0.06 0.27 -0.75 4.36 3.96 1no7A1 GLN 631 HB2 0.37 -0.08 0.05 -0.04 2.15 2.45 1no7A1 GLN 631 HB3 0.24 0.15 0.18 -0.04 2.02 2.55 1no7A1 GLN 631 HG2 0.36 0.06 -0.51 -0.04 2.40 2.27 1no7A1 GLN 631 HG3 0.28 -0.12 -0.08 -0.04 2.39 2.43 1no7A1 GLN 631 HE21 0.10 -0.00 -0.14 -0.04 6.97 6.89 1no7A1 GLN 631 HE22 0.17 0.08 -0.06 -0.04 7.69 7.84 1no7A1 ALA 632 H 0.24 0.89 -0.26 -0.55 8.40 8.71 1no7A1 ALA 632 HA 0.32 -0.03 0.21 -0.75 4.34 4.09 1no7A1 ALA 632 HB3 0.10 0.01 -0.04 -0.04 1.41 1.43 1no7A1 ALA 633 H 0.09 0.72 -0.12 -0.55 8.40 8.54 1no7A1 ALA 633 HA 0.11 -0.03 0.43 -0.75 4.34 4.11 1no7A1 ALA 633 HB3 0.20 -0.01 0.09 -0.04 1.41 1.64 1no7A1 ILE 634 H 0.09 0.87 -0.19 -0.55 8.25 8.47 1no7A1 ILE 634 HA 0.11 0.01 0.45 -0.75 4.18 4.00 1no7A1 ILE 634 HB 0.03 -0.03 0.15 -0.04 1.89 2.00 1no7A1 ILE 634 HG12 0.02 -0.07 -0.14 -0.04 1.49 1.26 1no7A1 ILE 634 HG13 0.07 0.40 -0.04 -0.04 1.21 1.60 1no7A1 ILE 634 HG23 0.12 -0.04 -0.12 -0.04 0.93 0.84 1no7A1 ILE 634 HD13 -0.03 -0.05 -0.24 -0.04 0.88 0.52 1no7A1 HIS 635 H 0.29 0.53 -0.62 -0.55 8.41 8.07 1no7A1 HIS 635 HA -1.42 0.17 0.32 -0.75 4.63 2.94 1no7A1 HIS 635 HB2 -0.98 -0.06 0.18 -0.04 3.26 2.36 1no7A1 HIS 635 HB3 -0.35 0.28 0.16 -0.04 3.20 3.26 1no7A1 HIS 635 HD2 -0.07 -0.02 0.00 -0.04 6.97 6.84 1no7A1 HIS 635 HE1 0.00 0.04 -0.04 -0.04 7.75 7.71 1no7A1 GLY 636 H -0.56 0.72 0.39 -0.55 8.43 8.43 1no7A1 GLY 636 HA2 -0.10 -0.10 0.31 -0.51 4.01 3.60 1no7A1 GLY 636 HA3 -0.39 0.03 0.47 -0.51 4.01 3.61 1no7A1 SER 637 H -0.66 0.13 -1.09 -0.55 8.46 6.29 1no7A1 SER 637 HA -0.21 -0.01 0.44 -0.75 4.49 3.96 1no7A1 SER 637 HB2 -0.79 0.26 0.00 -0.04 3.95 3.38 1no7A1 SER 637 HB3 -0.23 -0.03 -0.03 -0.04 3.93 3.61 1no7A1 GLU 638 H -0.10 0.38 0.07 -0.55 8.60 8.40 1no7A1 GLU 638 HA -0.67 0.07 0.44 -0.75 4.29 3.37 1no7A1 GLU 638 HB2 -0.15 0.11 0.08 -0.04 2.09 2.09 1no7A1 GLU 638 HB3 -0.15 0.02 -0.22 -0.04 1.99 1.60 1no7A1 GLU 638 HG2 -0.10 -0.02 -0.13 -0.04 2.34 2.05 1no7A1 GLU 638 HG3 -0.68 -0.01 0.02 -0.04 2.34 1.63 1no7A1 HIS 639 H -0.02 0.49 0.01 -0.55 8.41 8.34 1no7A1 HIS 639 HA -0.12 0.14 0.46 -0.75 4.63 4.35 1no7A1 HIS 639 HB2 -0.12 0.21 -0.08 -0.04 3.26 3.22 1no7A1 HIS 639 HB3 -0.10 -0.14 -0.00 -0.04 3.20 2.92 1no7A1 HIS 639 HD2 -0.10 0.14 0.13 -0.04 6.97 7.10 1no7A1 HIS 639 HE1 -0.06 0.02 -0.07 -0.04 7.75 7.60 1no7A1 VAL 640 H -0.03 0.09 -0.41 -0.55 8.24 7.34 1no7A1 VAL 640 HA -0.22 0.02 0.36 -0.75 4.13 3.53 1no7A1 VAL 640 HB 0.01 0.06 -0.06 -0.04 2.12 2.09 1no7A1 VAL 640 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 1no7A1 VAL 640 HG23 0.09 0.04 -0.02 -0.04 0.95 1.02 1no7A1 PHE 641 H 0.01 0.48 -0.35 -0.55 8.34 7.93 1no7A1 PHE 641 HA -0.11 -0.02 0.29 -0.75 4.62 4.02 1no7A1 PHE 641 HB2 -0.08 0.07 0.03 -0.04 3.15 3.13 1no7A1 PHE 641 HB3 -0.40 0.09 0.10 -0.04 3.06 2.81 1no7A1 PHE 641 HD2 -0.05 0.04 -0.15 -0.04 7.28 7.08 1no7A1 PHE 641 HE2 -0.04 -0.02 -0.17 -0.04 7.38 7.11 1no7A1 PHE 641 HZ -0.10 -0.02 -0.13 -0.04 7.32 7.03 1no7A1 CYS 642 H -0.10 0.60 -0.41 -0.55 8.50 8.04 1no7A1 CYS 642 HA -0.30 -0.02 0.33 -0.75 4.58 3.84 1no7A1 CYS 642 HB2 -0.19 0.27 0.18 -0.04 2.97 3.19 1no7A1 CYS 642 HB3 -0.24 -0.08 -0.01 -0.04 2.97 2.60 1no7A1 ALA 643 H -0.25 0.33 -0.12 -0.55 8.40 7.82 1no7A1 ALA 643 HA -0.19 0.01 0.43 -0.75 4.34 3.84 1no7A1 ALA 643 HB3 -0.19 0.00 0.15 -0.04 1.41 1.34 1no7A1 LEU 644 H -0.17 0.39 -0.01 -0.55 8.37 8.04 1no7A1 LEU 644 HA -0.13 -0.02 0.30 -0.75 4.35 3.75 1no7A1 LEU 644 HB2 -0.17 0.13 -0.03 -0.04 1.64 1.53 1no7A1 LEU 644 HB3 -0.10 -0.11 0.07 -0.04 1.64 1.46 1no7A1 LEU 644 HG -0.05 -0.03 -0.13 -0.04 1.64 1.39 1no7A1 LEU 644 HD13 -0.07 -0.03 0.00 -0.04 0.93 0.80 1no7A1 LEU 644 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1no7A1 ALA 645 H -0.32 0.34 -1.56 -0.55 8.40 6.31 1no7A1 ALA 645 HA -0.64 -0.02 0.27 -0.75 4.34 3.20 1no7A1 ALA 645 HB3 -0.30 -0.01 0.10 -0.04 1.41 1.16 1no7A1 ARG 646 H -0.17 0.30 -0.14 -0.55 8.46 7.90 1no7A1 ARG 646 HA -0.10 0.05 0.36 -0.75 4.34 3.89 1no7A1 ARG 646 HB2 -0.09 0.05 0.10 -0.04 1.90 1.92 1no7A1 ARG 646 HB3 -0.09 -0.05 0.10 -0.04 1.80 1.71 1no7A1 ARG 646 HG2 -0.05 -0.01 -0.19 -0.04 1.67 1.37 1no7A1 ARG 646 HG3 -0.06 0.02 -0.00 -0.04 1.67 1.59 1no7A1 ARG 646 HD2 -0.06 0.04 -0.06 -0.04 3.22 3.10 1no7A1 ARG 646 HD3 -0.06 -0.01 -0.11 -0.04 3.22 3.00 1no7A1 LEU 647 H -0.10 0.10 -0.14 -0.55 8.37 7.69 1no7A1 LEU 647 HA -0.02 -0.07 0.30 -0.75 4.35 3.81 1no7A1 LEU 647 HB2 -0.03 0.06 0.06 -0.04 1.64 1.69 1no7A1 LEU 647 HB3 -0.06 0.18 0.15 -0.04 1.64 1.86 1no7A1 LEU 647 HG 0.08 -0.01 -0.31 -0.04 1.64 1.35 1no7A1 LEU 647 HD13 0.15 -0.03 -0.11 -0.04 0.93 0.90 1no7A1 LEU 647 HD23 0.11 0.03 -0.11 -0.04 0.89 0.88 1no7A1 VAL 648 H -0.16 0.81 -0.16 -0.55 8.24 8.18 1no7A1 VAL 648 HA -0.05 -0.05 0.35 -0.75 4.13 3.62 1no7A1 VAL 648 HB -0.36 0.18 0.08 -0.04 2.12 1.98 1no7A1 VAL 648 HG13 -0.14 -0.03 -0.25 -0.04 0.97 0.52 1no7A1 VAL 648 HG23 -0.33 0.00 -0.09 -0.04 0.95 0.49 1no7A1 VAL 649 H -0.13 0.69 -0.00 -0.55 8.24 8.25 1no7A1 VAL 649 HA -0.05 -0.07 0.30 -0.75 4.13 3.56 1no7A1 VAL 649 HB -0.05 0.10 0.10 -0.04 2.12 2.23 1no7A1 VAL 649 HG13 -0.04 -0.04 -0.03 -0.04 0.97 0.82 1no7A1 VAL 649 HG23 -0.09 0.14 0.06 -0.04 0.95 1.02 1no7A1 GLN 650 H -0.01 0.41 -0.57 -0.55 8.47 7.76 1no7A1 GLN 650 HA 0.05 0.01 0.48 -0.75 4.36 4.14 1no7A1 GLN 650 HB2 0.07 0.18 0.23 -0.04 2.15 2.60 1no7A1 GLN 650 HB3 0.07 0.07 0.13 -0.04 2.02 2.26 1no7A1 GLN 650 HG2 0.00 -0.03 0.03 -0.04 2.40 2.36 1no7A1 GLN 650 HG3 -0.00 0.05 -0.00 -0.04 2.39 2.39 1no7A1 GLN 650 HE21 0.00 -0.07 0.04 -0.04 6.97 6.90 1no7A1 GLN 650 HE22 -0.00 0.05 0.01 -0.04 7.69 7.71 1no7A1 CYS 651 H 0.10 0.43 0.13 -0.55 8.50 8.61 1no7A1 CYS 651 HA 0.25 -0.03 0.36 -0.75 4.58 4.40 1no7A1 CYS 651 HB2 -0.05 0.00 0.14 -0.04 2.97 3.02 1no7A1 CYS 651 HB3 -0.41 -0.03 -0.01 -0.04 2.97 2.48 1no7A1 ILE 652 H 0.07 0.56 -0.10 -0.55 8.25 8.23 1no7A1 ILE 652 HA 0.22 -0.02 0.38 -0.75 4.18 4.00 1no7A1 ILE 652 HB 0.03 0.13 0.06 -0.04 1.89 2.07 1no7A1 ILE 652 HG12 0.28 -0.13 0.03 -0.04 1.49 1.63 1no7A1 ILE 652 HG13 0.12 0.15 -0.02 -0.04 1.21 1.42 1no7A1 ILE 652 HG23 0.13 -0.04 -0.10 -0.04 0.93 0.88 1no7A1 ILE 652 HD13 -0.16 -0.01 -0.08 -0.04 0.88 0.59 1no7A1 THR 653 H 0.10 0.59 -0.08 -0.55 8.28 8.34 1no7A1 THR 653 HA 0.18 -0.08 0.42 -0.75 4.39 4.15 1no7A1 THR 653 HB 0.10 0.05 0.15 -0.04 4.32 4.58 1no7A1 THR 653 HG23 0.08 -0.04 0.07 -0.04 1.22 1.29 1no7A1 SER 654 H 0.17 0.98 0.05 -0.55 8.46 9.11 1no7A1 SER 654 HA 0.15 -0.04 0.45 -0.75 4.49 4.29 1no7A1 SER 654 HB2 0.17 0.04 0.15 -0.04 3.95 4.28 1no7A1 SER 654 HB3 0.25 0.12 0.33 -0.04 3.93 4.59 1no7A1 TYR 655 H 0.40 0.77 0.12 -0.55 8.29 9.03 1no7A1 TYR 655 HA 0.09 0.05 0.38 -0.75 4.56 4.33 1no7A1 TYR 655 HB2 0.44 -0.06 0.14 -0.04 3.06 3.54 1no7A1 TYR 655 HB3 0.28 0.00 0.17 -0.04 2.98 3.39 1no7A1 TYR 655 HD2 0.10 0.02 -0.04 -0.04 7.15 7.19 1no7A1 TYR 655 HE2 0.05 0.01 -0.14 -0.04 6.85 6.72 1no7A1 TRP 656 H 0.43 0.76 -0.06 -0.55 7.97 8.55 1no7A1 TRP 656 HA -0.09 -0.07 0.34 -0.75 4.62 4.05 1no7A1 TRP 656 HB2 0.11 -0.05 0.09 -0.04 3.23 3.33 1no7A1 TRP 656 HB3 0.07 0.11 0.20 -0.04 3.23 3.57 1no7A1 TRP 656 HD1 0.02 0.09 -0.22 -0.04 7.22 7.07 1no7A1 TRP 656 HE1 0.02 -0.06 -0.12 -0.04 10.20 10.00 1no7A1 TRP 656 HE3 0.08 0.09 -0.21 -0.04 7.59 7.50 1no7A1 TRP 656 HZ2 0.02 -0.06 -0.21 -0.04 7.44 7.14 1no7A1 TRP 656 HZ3 0.01 -0.04 -0.19 -0.04 7.13 6.87 1no7A1 TRP 656 HH2 0.01 0.01 -0.18 -0.04 7.19 6.99 1no7A1 ASN 657 H 0.23 0.76 -0.10 -0.55 8.53 8.87 1no7A1 ASN 657 HA -0.03 -0.09 0.41 -0.75 4.76 4.30 1no7A1 ASN 657 HB2 0.10 0.19 0.17 -0.04 2.88 3.30 1no7A1 ASN 657 HB3 0.06 -0.11 0.08 -0.04 2.79 2.77 1no7A1 ASN 657 HD21 0.26 -0.11 0.01 -0.04 7.03 7.16 1no7A1 ASN 657 HD22 0.23 -0.03 0.02 -0.04 7.74 7.91 1no7A1 ASN 658 H -0.04 0.44 -0.20 -0.55 8.53 8.17 1no7A1 ASN 658 HA -0.07 -0.03 0.50 -0.75 4.76 4.41 1no7A1 ASN 658 HB2 -0.09 0.12 0.16 -0.04 2.88 3.03 1no7A1 ASN 658 HB3 -0.05 -0.09 0.06 -0.04 2.79 2.67 1no7A1 ASN 658 HD21 0.08 0.12 0.06 -0.04 7.03 7.25 1no7A1 ASN 658 HD22 0.11 -0.06 -0.01 -0.04 7.74 7.74 1no7A1 THR 659 H -0.37 0.61 -0.15 -0.55 8.28 7.82 1no7A1 THR 659 HA -0.28 0.00 0.54 -0.75 4.39 3.90 1no7A1 THR 659 HB -0.28 -0.04 -0.14 -0.04 4.32 3.82 1no7A1 THR 659 HG23 -0.14 0.01 -0.13 -0.04 1.22 0.93 1no7A1 ARG 660 H -0.49 0.08 0.03 -0.55 8.46 7.53 1no7A1 ARG 660 HA -1.66 0.07 0.35 -0.75 4.34 2.34 1no7A1 ARG 660 HB2 -0.46 -0.03 0.17 -0.04 1.90 1.54 1no7A1 ARG 660 HB3 -1.14 -0.09 0.06 -0.04 1.80 0.58 1no7A1 ARG 660 HG2 -0.71 0.13 0.06 -0.04 1.67 1.11 1no7A1 ARG 660 HG3 -0.40 0.01 0.11 -0.04 1.67 1.35 1no7A1 ARG 660 HD2 -0.19 0.02 0.02 -0.04 3.22 3.02 1no7A1 ARG 660 HD3 -0.21 -0.03 0.02 -0.04 3.22 2.96 1no7A1 CYS 661 H -0.34 0.30 0.36 -0.55 8.50 8.27 1no7A1 CYS 661 HA -0.01 0.04 0.81 -0.75 4.58 4.67 1no7A1 CYS 661 HB2 -0.37 0.03 -0.04 -0.04 2.97 2.54 1no7A1 CYS 661 HB3 0.14 -0.01 -0.06 -0.04 2.97 3.00 1no7A1 ALA 662 H 0.10 0.12 -0.14 -0.55 8.40 7.93 1no7A1 ALA 662 HA 0.30 -0.02 0.34 -0.75 4.34 4.20 1no7A1 ALA 662 HB3 -0.30 -0.01 0.00 -0.04 1.41 1.06 1no7A1 ALA 663 H 0.61 0.06 0.18 -0.55 8.40 8.70 1no7A1 ALA 663 HA 0.31 0.21 0.41 -0.75 4.34 4.52 1no7A1 ALA 663 HB3 0.16 -0.01 0.09 -0.04 1.41 1.62 1no7A1 PHE 664 H 0.63 0.06 -0.07 -0.55 8.34 8.40 1no7A1 PHE 664 HA 0.05 0.42 1.13 -0.75 4.62 5.46 1no7A1 PHE 664 HB2 0.03 -0.05 0.05 -0.04 3.15 3.14 1no7A1 PHE 664 HB3 -0.01 0.00 0.15 -0.04 3.06 3.16 1no7A1 PHE 664 HD2 -0.04 -0.04 -0.07 -0.04 7.28 7.09 1no7A1 PHE 664 HE2 -0.26 0.03 -0.05 -0.04 7.38 7.06 1no7A1 PHE 664 HZ -0.48 -0.01 -0.08 -0.04 7.32 6.70 1no7A1 VAL 665 H -0.03 0.31 -0.41 -0.55 8.24 7.57 1no7A1 VAL 665 HA -0.01 -0.01 0.20 -0.75 4.13 3.55 1no7A1 VAL 665 HB -0.01 0.03 0.00 -0.04 2.12 2.09 1no7A1 VAL 665 HG13 -0.18 -0.01 -0.06 -0.04 0.97 0.67 1no7A1 VAL 665 HG23 -0.66 0.08 -0.17 -0.04 0.95 0.16 1no7A1 ASN 666 H -0.20 0.08 -0.68 -0.55 8.53 7.18 1no7A1 ASN 666 HA -0.05 0.16 0.49 -0.75 4.76 4.60 1no7A1 ASN 666 HB2 -0.14 0.16 0.15 -0.04 2.88 3.01 1no7A1 ASN 666 HB3 -0.44 -0.00 0.01 -0.04 2.79 2.32 1no7A1 ASN 666 HD21 -0.04 -0.04 -0.16 -0.04 7.03 6.75 1no7A1 ASN 666 HD22 -0.12 -0.07 -0.14 -0.04 7.74 7.37 1no7A1 ASP 667 H -0.00 0.39 -0.47 -0.55 8.40 7.78 1no7A1 ASP 667 HA 0.15 0.14 0.74 -0.75 4.63 4.91 1no7A1 ASP 667 HB2 0.19 0.12 -0.19 -0.04 2.71 2.79 1no7A1 ASP 667 HB3 0.11 -0.01 0.08 -0.04 2.70 2.84 1no7A1 TYR 668 H 0.08 0.24 0.07 -0.55 8.29 8.13 1no7A1 TYR 668 HA -0.72 0.11 0.27 -0.75 4.56 3.47 1no7A1 TYR 668 HB2 -0.53 0.09 0.10 -0.04 3.06 2.68 1no7A1 TYR 668 HB3 -1.28 -0.03 0.04 -0.04 2.98 1.66 1no7A1 TYR 668 HD2 -1.45 0.00 -0.14 -0.04 7.15 5.52 1no7A1 TYR 668 HE2 -0.26 -0.00 -0.13 -0.04 6.85 6.41 1no7A1 SER 669 H -0.15 0.14 -0.06 -0.55 8.46 7.85 1no7A1 SER 669 HA -0.31 0.04 0.33 -0.75 4.49 3.79 1no7A1 SER 669 HB2 0.13 -0.01 0.07 -0.04 3.95 4.10 1no7A1 SER 669 HB3 -0.03 0.11 -0.01 -0.04 3.93 3.97 1no7A1 LEU 670 H -0.21 0.13 -0.38 -0.55 8.37 7.36 1no7A1 LEU 670 HA -0.49 0.04 0.39 -0.75 4.35 3.54 1no7A1 LEU 670 HB2 -0.10 0.11 0.11 -0.04 1.64 1.72 1no7A1 LEU 670 HB3 -0.26 -0.04 -0.01 -0.04 1.64 1.28 1no7A1 LEU 670 HG 0.02 -0.02 0.02 -0.04 1.64 1.61 1no7A1 LEU 670 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.80 1no7A1 LEU 670 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.81 1no7A1 VAL 671 H -0.25 0.54 -0.01 -0.55 8.24 7.97 1no7A1 VAL 671 HA 0.02 -0.09 0.21 -0.75 4.13 3.51 1no7A1 VAL 671 HB -0.59 0.06 0.07 -0.04 2.12 1.62 1no7A1 VAL 671 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.63 1no7A1 VAL 671 HG23 -0.05 0.04 -0.13 -0.04 0.95 0.78 1no7A1 SER 672 H -0.75 0.84 -0.53 -0.55 8.46 7.48 1no7A1 SER 672 HA -0.49 -0.03 0.32 -0.75 4.49 3.54 1no7A1 SER 672 HB2 -0.83 -0.00 -0.04 -0.04 3.95 3.05 1no7A1 SER 672 HB3 -0.52 0.16 0.18 -0.04 3.93 3.72 1no7A1 TYR 673 H -0.78 0.57 0.12 -0.55 8.29 7.65 1no7A1 TYR 673 HA -0.53 -0.06 0.45 -0.75 4.56 3.67 1no7A1 TYR 673 HB2 -1.48 0.02 0.20 -0.04 3.06 1.76 1no7A1 TYR 673 HB3 -1.05 -0.07 0.00 -0.04 2.98 1.82 1no7A1 TYR 673 HD2 -0.67 -0.08 -0.02 -0.04 7.15 6.33 1no7A1 TYR 673 HE2 -0.11 -0.02 -0.20 -0.04 6.85 6.48 1no7A1 VAL 674 H -0.37 0.48 -0.08 -0.55 8.24 7.72 1no7A1 VAL 674 HA -0.01 -0.07 0.27 -0.75 4.13 3.56 1no7A1 VAL 674 HB -0.23 0.15 -0.09 -0.04 2.12 1.91 1no7A1 VAL 674 HG13 -0.97 -0.02 -0.06 -0.04 0.97 -0.12 1no7A1 VAL 674 HG23 -0.20 -0.01 -0.11 -0.04 0.95 0.59 1no7A1 VAL 675 H -0.16 0.31 -1.09 -0.55 8.24 6.75 1no7A1 VAL 675 HA -0.04 0.06 0.69 -0.75 4.13 4.08 1no7A1 VAL 675 HB -0.12 0.31 0.19 -0.04 2.12 2.46 1no7A1 VAL 675 HG13 -0.04 -0.05 -0.15 -0.04 0.97 0.69 1no7A1 VAL 675 HG23 0.01 -0.04 -0.22 -0.04 0.95 0.66 1no7A1 THR 676 H -0.18 0.38 0.28 -0.55 8.28 8.21 1no7A1 THR 676 HA -0.13 -0.03 0.37 -0.75 4.39 3.84 1no7A1 THR 676 HB -0.77 -0.04 0.28 -0.04 4.32 3.75 1no7A1 THR 676 HG23 -0.46 -0.03 -0.01 -0.04 1.22 0.69 1no7A1 TYR 677 H -0.15 0.64 -0.12 -0.55 8.29 8.11 1no7A1 TYR 677 HA 0.00 0.56 2.46 -0.75 4.56 6.83 1no7A1 TYR 677 HB2 0.08 0.02 -0.31 -0.04 3.06 2.80 1no7A1 TYR 677 HB3 0.01 -0.03 0.09 -0.04 2.98 3.00 1no7A1 TYR 677 HD2 0.16 0.04 -0.17 -0.04 7.15 7.14 1no7A1 TYR 677 HE2 -0.12 0.00 -0.05 -0.04 6.85 6.64 1no7A1 LEU 678 H 0.07 0.34 -0.13 -0.55 8.37 8.11 1no7A1 LEU 678 HA 0.03 0.11 0.52 -0.75 4.35 4.26 1no7A1 LEU 678 HB2 -0.02 0.20 0.17 -0.04 1.64 1.94 1no7A1 LEU 678 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.64 1no7A1 LEU 678 HG 0.18 -0.03 -0.10 -0.04 1.64 1.66 1no7A1 LEU 678 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1no7A1 LEU 678 HD23 0.05 0.01 -0.21 -0.04 0.89 0.71 1no7A1 GLY 679 H 0.03 0.29 -0.44 -0.55 8.43 7.77 1no7A1 GLY 679 HA2 -0.00 0.14 0.13 -0.51 4.01 3.77 1no7A1 GLY 679 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 1no7A1 GLY 680 H -0.01 0.11 0.02 -0.55 8.43 8.00 1no7A1 GLY 680 HA2 -0.03 0.19 0.64 -0.51 4.01 4.30 1no7A1 GLY 680 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.82 1no7A1 ASP 681 H -0.03 0.41 -0.89 -0.55 8.40 7.34 1no7A1 ASP 681 HA -0.03 0.16 0.81 -0.75 4.63 4.82 1no7A1 ASP 681 HB2 -0.04 0.06 -0.05 -0.04 2.71 2.65 1no7A1 ASP 681 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.63 1no7A1 LEU 682 H -0.07 0.33 0.06 -0.55 8.37 8.14 1no7A1 LEU 682 HA -0.08 0.23 0.97 -0.75 4.35 4.72 1no7A1 LEU 682 HB2 -0.14 0.03 0.08 -0.04 1.64 1.56 1no7A1 LEU 682 HB3 -0.19 -0.03 0.04 -0.04 1.64 1.41 1no7A1 LEU 682 HG -0.08 0.08 -0.07 -0.04 1.64 1.52 1no7A1 LEU 682 HD13 -0.09 -0.05 -0.01 -0.04 0.93 0.74 1no7A1 LEU 682 HD23 -0.20 -0.02 -0.05 -0.04 0.89 0.58 1no7A1 PRO 683 HA -0.08 0.05 0.37 -0.51 4.44 4.28 1no7A1 PRO 683 HB2 -0.43 -0.11 -0.02 -0.04 2.28 1.68 1no7A1 PRO 683 HB3 -0.05 0.03 0.07 -0.04 2.02 2.04 1no7A1 PRO 683 HG2 -0.05 0.11 0.07 -0.04 2.03 2.12 1no7A1 PRO 683 HG3 -0.02 0.09 0.08 -0.04 2.03 2.14 1no7A1 PRO 683 HD2 -0.26 0.07 0.16 -0.04 3.68 3.61 1no7A1 PRO 683 HD3 -0.08 0.25 0.24 -0.04 3.65 4.03 1no7A1 GLU 684 H -0.06 0.15 0.17 -0.55 8.60 8.31 1no7A1 GLU 684 HA -0.07 0.17 0.40 -0.75 4.29 4.04 1no7A1 GLU 684 HB2 -0.02 0.08 0.17 -0.04 2.09 2.28 1no7A1 GLU 684 HB3 -0.01 -0.11 0.22 -0.04 1.99 2.06 1no7A1 GLU 684 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 1no7A1 GLU 684 HG3 -0.00 -0.02 -0.15 -0.04 2.34 2.12 1no7A1 GLU 685 H -0.01 0.14 0.02 -0.55 8.60 8.21 1no7A1 GLU 685 HA 0.02 0.03 0.31 -0.75 4.29 3.89 1no7A1 GLU 685 HB2 0.24 0.04 -0.04 -0.04 2.09 2.29 1no7A1 GLU 685 HB3 0.27 0.03 0.03 -0.04 1.99 2.28 1no7A1 GLU 685 HG2 0.09 0.01 0.07 -0.04 2.34 2.47 1no7A1 GLU 685 HG3 0.08 -0.07 0.10 -0.04 2.34 2.40 1no7A1 CYS 686 H -0.50 0.06 -0.99 -0.55 8.50 6.52 1no7A1 CYS 686 HA -1.37 0.05 0.57 -0.75 4.58 3.08 1no7A1 CYS 686 HB2 -3.68 -0.00 -0.07 -0.04 2.97 -0.82 1no7A1 CYS 686 HB3 -0.99 0.11 -0.02 -0.04 2.97 2.03 1no7A1 MET 687 H -0.25 0.73 0.14 -0.55 8.47 8.55 1no7A1 MET 687 HA -0.04 -0.01 0.34 -0.75 4.52 4.07 1no7A1 MET 687 HB2 -0.10 0.10 0.12 -0.04 2.15 2.24 1no7A1 MET 687 HB3 -0.07 -0.02 0.09 -0.04 2.03 1.99 1no7A1 MET 687 HG2 -0.03 0.05 0.01 -0.04 2.63 2.61 1no7A1 MET 687 HG3 -0.01 -0.12 -0.17 -0.04 2.56 2.23 1no7A1 MET 687 HE3 -0.03 -0.05 0.00 -0.04 2.10 1.99 1no7A1 ALA 688 H -0.08 0.53 -0.37 -0.55 8.40 7.93 1no7A1 ALA 688 HA 0.02 -0.01 0.28 -0.75 4.34 3.87 1no7A1 ALA 688 HB3 0.01 0.04 0.00 -0.04 1.41 1.43 1no7A1 VAL 689 H -0.00 0.32 -0.16 -0.55 8.24 7.85 1no7A1 VAL 689 HA 0.04 -0.11 0.36 -0.75 4.13 3.66 1no7A1 VAL 689 HB 0.01 0.22 0.16 -0.04 2.12 2.46 1no7A1 VAL 689 HG13 -0.16 -0.01 -0.13 -0.04 0.97 0.63 1no7A1 VAL 689 HG23 0.21 0.00 0.04 -0.04 0.95 1.15 1no7A1 TYR 690 H 0.13 0.29 -0.08 -0.55 8.29 8.08 1no7A1 TYR 690 HA -0.00 -0.08 0.32 -0.75 4.56 4.04 1no7A1 TYR 690 HB2 -0.05 0.19 0.07 -0.04 3.06 3.23 1no7A1 TYR 690 HB3 -0.06 0.05 -0.15 -0.04 2.98 2.78 1no7A1 TYR 690 HD2 -0.07 0.15 -0.02 -0.04 7.15 7.17 1no7A1 TYR 690 HE2 0.07 -0.02 -0.06 -0.04 6.85 6.79 1no7A1 ARG 691 H 0.09 0.59 -0.29 -0.55 8.46 8.29 1no7A1 ARG 691 HA 0.04 0.02 0.46 -0.75 4.34 4.10 1no7A1 ARG 691 HB2 0.05 0.06 0.21 -0.04 1.90 2.18 1no7A1 ARG 691 HB3 0.04 -0.09 0.01 -0.04 1.80 1.72 1no7A1 ARG 691 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 1no7A1 ARG 691 HG3 0.04 0.18 -0.01 -0.04 1.67 1.83 1no7A1 ARG 691 HD2 0.02 -0.07 -0.18 -0.04 3.22 2.95 1no7A1 ARG 691 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.09 1no7A1 ASP 692 H 0.07 0.69 0.15 -0.55 8.40 8.77 1no7A1 ASP 692 HA 0.17 -0.05 0.30 -0.75 4.63 4.30 1no7A1 ASP 692 HB2 0.09 0.07 0.07 -0.04 2.71 2.90 1no7A1 ASP 692 HB3 0.10 0.05 0.07 -0.04 2.70 2.88 1no7A1 LEU 693 H 0.06 0.67 -0.31 -0.55 8.37 8.25 1no7A1 LEU 693 HA 0.14 -0.04 0.31 -0.75 4.35 4.01 1no7A1 LEU 693 HB2 -0.01 0.09 0.04 -0.04 1.64 1.73 1no7A1 LEU 693 HB3 0.08 0.05 0.05 -0.04 1.64 1.78 1no7A1 LEU 693 HG 0.25 -0.04 -0.02 -0.04 1.64 1.79 1no7A1 LEU 693 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 1no7A1 LEU 693 HD23 0.15 -0.00 -0.06 -0.04 0.89 0.94 1no7A1 VAL 694 H 0.06 0.49 -0.01 -0.55 8.24 8.24 1no7A1 VAL 694 HA 0.20 -0.05 0.34 -0.75 4.13 3.86 1no7A1 VAL 694 HB 0.01 0.09 0.07 -0.04 2.12 2.26 1no7A1 VAL 694 HG13 0.06 -0.03 -0.08 -0.04 0.97 0.88 1no7A1 VAL 694 HG23 -0.08 0.07 0.04 -0.04 0.95 0.94 1no7A1 ALA 695 H 0.03 0.72 -0.27 -0.55 8.40 8.33 1no7A1 ALA 695 HA -0.07 -0.01 0.33 -0.75 4.34 3.84 1no7A1 ALA 695 HB3 0.00 0.01 0.00 -0.04 1.41 1.39 1no7A1 HIS 696 H -0.01 0.62 -0.34 -0.55 8.41 8.13 1no7A1 HIS 696 HA -0.51 0.00 0.53 -0.75 4.63 3.90 1no7A1 HIS 696 HB2 0.14 0.03 0.11 -0.04 3.26 3.49 1no7A1 HIS 696 HB3 0.03 0.08 0.22 -0.04 3.20 3.49 1no7A1 HIS 696 HD2 -0.11 0.01 -0.16 -0.04 6.97 6.67 1no7A1 HIS 696 HE1 -0.15 0.09 -0.05 -0.04 7.75 7.60 1no7A1 VAL 697 H 0.16 0.49 0.12 -0.55 8.24 8.46 1no7A1 VAL 697 HA 0.00 -0.01 0.27 -0.75 4.13 3.64 1no7A1 VAL 697 HB 0.16 0.07 0.08 -0.04 2.12 2.40 1no7A1 VAL 697 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 1no7A1 VAL 697 HG23 0.15 0.01 -0.00 -0.04 0.95 1.07 1no7A1 GLU 698 H -0.03 0.25 -1.09 -0.55 8.60 7.19 1no7A1 GLU 698 HA 0.12 0.01 0.52 -0.75 4.29 4.18 1no7A1 GLU 698 HB2 -0.05 0.20 0.07 -0.04 2.09 2.27 1no7A1 GLU 698 HB3 0.01 -0.08 -0.01 -0.04 1.99 1.87 1no7A1 GLU 698 HG2 0.05 -0.10 -0.05 -0.04 2.34 2.20 1no7A1 GLU 698 HG3 0.03 0.38 -0.09 -0.04 2.34 2.62 1no7A1 ALA 699 H -0.15 0.50 0.09 -0.55 8.40 8.30 1no7A1 ALA 699 HA -0.03 0.03 0.53 -0.75 4.34 4.12 1no7A1 ALA 699 HB3 -0.02 0.01 0.17 -0.04 1.41 1.53 1no7A1 LEU 700 H -0.19 0.48 -0.07 -0.55 8.37 8.04 1no7A1 LEU 700 HA -0.03 0.08 0.28 -0.75 4.35 3.92 1no7A1 LEU 700 HB2 -0.13 0.04 -0.07 -0.04 1.64 1.43 1no7A1 LEU 700 HB3 -0.13 0.02 -0.05 -0.04 1.64 1.44 1no7A1 LEU 700 HG -0.44 0.04 -0.16 -0.04 1.64 1.04 1no7A1 LEU 700 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.70 1no7A1 LEU 700 HD23 -0.44 0.01 -0.13 -0.04 0.89 0.29 1no7A1 ALA 701 H -0.10 0.26 -0.76 -0.55 8.40 7.25 1no7A1 ALA 701 HA -0.22 0.02 0.41 -0.75 4.34 3.79 1no7A1 ALA 701 HB3 -0.18 0.06 0.07 -0.04 1.41 1.32 1no7A1 GLN 702 H -0.06 0.37 -0.07 -0.55 8.47 8.16 1no7A1 GLN 702 HA -0.06 -0.07 0.35 -0.75 4.36 3.82 1no7A1 GLN 702 HB2 -0.03 0.00 0.17 -0.04 2.15 2.25 1no7A1 GLN 702 HB3 -0.05 0.16 0.15 -0.04 2.02 2.25 1no7A1 GLN 702 HG2 -0.03 -0.02 0.00 -0.04 2.40 2.31 1no7A1 GLN 702 HG3 -0.07 0.04 -0.13 -0.04 2.39 2.19 1no7A1 GLN 702 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.87 1no7A1 GLN 702 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1no7A1 LEU 703 H -0.08 0.40 -0.43 -0.55 8.37 7.72 1no7A1 LEU 703 HA -0.19 0.04 0.26 -0.75 4.35 3.70 1no7A1 LEU 703 HB2 0.01 -0.02 0.04 -0.04 1.64 1.64 1no7A1 LEU 703 HB3 -0.04 0.06 -0.05 -0.04 1.64 1.57 1no7A1 LEU 703 HG 0.10 0.01 -0.13 -0.04 1.64 1.58 1no7A1 LEU 703 HD13 -0.13 0.00 -0.04 -0.04 0.93 0.72 1no7A1 LEU 703 HD23 0.25 -0.01 -0.11 -0.04 0.89 0.98 1no7A1 VAL 704 H -0.18 0.34 -0.28 -0.55 8.24 7.57 1no7A1 VAL 704 HA 0.03 0.10 0.29 -0.75 4.13 3.80 1no7A1 VAL 704 HB -0.21 0.10 0.11 -0.04 2.12 2.08 1no7A1 VAL 704 HG13 -0.06 -0.02 -0.25 -0.04 0.97 0.61 1no7A1 VAL 704 HG23 -0.80 0.00 -0.01 -0.04 0.95 0.10 1no7A1 ASP 705 H -0.07 0.22 -0.12 -0.55 8.40 7.88 1no7A1 ASP 705 HA -0.00 -0.07 0.33 -0.75 4.63 4.13 1no7A1 ASP 705 HB2 -0.04 0.14 0.06 -0.04 2.71 2.83 1no7A1 ASP 705 HB3 -0.02 -0.05 0.05 -0.04 2.70 2.64 1no7A1 ASP 706 H -0.12 0.41 -0.57 -0.55 8.40 7.56 1no7A1 ASP 706 HA -0.10 -0.03 0.45 -0.75 4.63 4.19 1no7A1 ASP 706 HB2 -0.46 0.22 0.13 -0.04 2.71 2.56 1no7A1 ASP 706 HB3 -0.76 0.00 -0.01 -0.04 2.70 1.90 1no7A1 PHE 707 H 0.10 0.52 -0.37 -0.55 8.34 8.04 1no7A1 PHE 707 HA 0.03 0.13 0.72 -0.75 4.62 4.74 1no7A1 PHE 707 HB2 0.21 0.04 0.06 -0.04 3.15 3.42 1no7A1 PHE 707 HB3 -0.13 -0.11 0.12 -0.04 3.06 2.89 1no7A1 PHE 707 HD2 0.02 0.06 -0.04 -0.04 7.28 7.28 1no7A1 PHE 707 HE2 -0.01 0.00 -0.09 -0.04 7.38 7.24 1no7A1 PHE 707 HZ -0.03 0.01 -0.07 -0.04 7.32 7.18 1no7A1 THR 708 H 0.13 0.46 -0.15 -0.55 8.28 8.18 1no7A1 THR 708 HA -0.01 0.07 0.68 -0.75 4.39 4.38 1no7A1 THR 708 HB 0.01 0.02 -0.03 -0.04 4.32 4.28 1no7A1 THR 708 HG23 -0.25 -0.03 -0.05 -0.04 1.22 0.85 1no7A1 LEU 709 H 0.23 0.08 0.10 -0.55 8.37 8.24 1no7A1 LEU 709 HA 0.12 0.25 0.92 -0.75 4.35 4.89 1no7A1 LEU 709 HB2 0.25 -0.07 0.05 -0.04 1.64 1.83 1no7A1 LEU 709 HB3 0.08 0.04 -0.06 -0.04 1.64 1.66 1no7A1 LEU 709 HG 0.28 -0.06 -0.18 -0.04 1.64 1.64 1no7A1 LEU 709 HD13 -0.44 0.00 -0.07 -0.04 0.93 0.39 1no7A1 LEU 709 HD23 0.04 0.05 -0.13 -0.04 0.89 0.82 1no7A1 THR 710 H 0.07 0.22 0.13 -0.55 8.28 8.14 1no7A1 THR 710 HA 0.06 0.04 0.58 -0.75 4.39 4.31 1no7A1 THR 710 HB 0.04 0.00 0.10 -0.04 4.32 4.42 1no7A1 THR 710 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 1no7A1 GLY 711 H 0.08 0.22 0.20 -0.55 8.43 8.39 1no7A1 GLY 711 HA2 0.05 0.14 0.74 -0.51 4.01 4.43 1no7A1 GLY 711 HA3 0.08 0.01 0.31 -0.51 4.01 3.89 1no7A1 PRO 712 HA 0.05 0.11 0.43 -0.51 4.44 4.52 1no7A1 PRO 712 HB2 0.06 -0.00 -0.02 -0.04 2.28 2.27 1no7A1 PRO 712 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 1no7A1 PRO 712 HG2 0.05 0.05 0.04 -0.04 2.03 2.13 1no7A1 PRO 712 HG3 0.04 0.06 0.04 -0.04 2.03 2.13 1no7A1 PRO 712 HD2 0.08 0.11 0.13 -0.04 3.68 3.96 1no7A1 PRO 712 HD3 0.06 0.14 0.18 -0.04 3.65 4.00 1no7A1 GLU 713 H 0.04 0.17 0.02 -0.55 8.60 8.28 1no7A1 GLU 713 HA 0.06 0.16 0.77 -0.75 4.29 4.53 1no7A1 GLU 713 HB2 0.04 0.06 -0.12 -0.04 2.09 2.03 1no7A1 GLU 713 HB3 0.04 -0.03 0.10 -0.04 1.99 2.06 1no7A1 GLU 713 HG2 0.05 -0.11 -0.45 -0.04 2.34 1.79 1no7A1 GLU 713 HG3 0.05 0.01 -0.49 -0.04 2.34 1.86 1no7A1 LEU 714 H 0.07 0.20 -0.07 -0.55 8.37 8.03 1no7A1 LEU 714 HA 0.04 -0.00 0.51 -0.75 4.35 4.14 1no7A1 LEU 714 HB2 0.07 -0.04 0.05 -0.04 1.64 1.68 1no7A1 LEU 714 HB3 0.07 0.11 0.06 -0.04 1.64 1.84 1no7A1 LEU 714 HG 0.02 -0.03 0.02 -0.04 1.64 1.61 1no7A1 LEU 714 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.93 1no7A1 LEU 714 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70 1no7A1 GLY 715 H 0.03 0.11 0.19 -0.55 8.43 8.22 1no7A1 GLY 715 HA2 0.08 0.02 0.34 -0.51 4.01 3.93 1no7A1 GLY 715 HA3 0.04 0.13 0.35 -0.51 4.01 4.01 1no7A1 GLY 716 H 0.07 0.16 -0.22 -0.55 8.43 7.89 1no7A1 GLY 716 HA2 0.06 -0.03 0.23 -0.51 4.01 3.76 1no7A1 GLY 716 HA3 0.07 0.04 0.35 -0.51 4.01 3.96 1no7A1 GLN 717 H 0.08 0.41 -0.86 -0.55 8.47 7.56 1no7A1 GLN 717 HA 0.06 0.08 0.87 -0.75 4.36 4.61 1no7A1 GLN 717 HB2 0.09 0.06 0.03 -0.04 2.15 2.30 1no7A1 GLN 717 HB3 0.07 -0.02 -0.04 -0.04 2.02 1.99 1no7A1 GLN 717 HG2 0.07 0.01 -0.04 -0.04 2.40 2.39 1no7A1 GLN 717 HG3 0.11 0.13 -0.19 -0.04 2.39 2.40 1no7A1 GLN 717 HE21 0.09 0.02 -0.06 -0.04 6.97 6.98 1no7A1 GLN 717 HE22 0.08 -0.04 -0.07 -0.04 7.69 7.62 1no7A1 ALA 718 H 0.04 0.14 0.06 -0.55 8.40 8.09 1no7A1 ALA 718 HA 0.04 0.05 0.36 -0.75 4.34 4.03 1no7A1 ALA 718 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 1no7A1 GLN 719 H 0.04 0.21 0.21 -0.55 8.47 8.38 1no7A1 GLN 719 HA 0.06 0.11 0.45 -0.75 4.36 4.22 1no7A1 GLN 719 HB2 -0.02 0.00 0.22 -0.04 2.15 2.31 1no7A1 GLN 719 HB3 -0.24 -0.01 0.07 -0.04 2.02 1.79 1no7A1 GLN 719 HG2 0.10 0.18 0.14 -0.04 2.40 2.78 1no7A1 GLN 719 HG3 0.22 0.10 0.10 -0.04 2.39 2.76 1no7A1 GLN 719 HE21 0.12 -0.03 -0.02 -0.04 6.97 7.00 1no7A1 GLN 719 HE22 0.10 0.02 -0.09 -0.04 7.69 7.68 1no7A1 ALA 720 H -0.02 0.12 -0.06 -0.55 8.40 7.89 1no7A1 ALA 720 HA -0.02 0.08 0.26 -0.75 4.34 3.90 1no7A1 ALA 720 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.35 1no7A1 GLU 721 H 0.02 0.11 -0.65 -0.55 8.60 7.54 1no7A1 GLU 721 HA 0.04 0.18 0.15 -0.75 4.29 3.91 1no7A1 GLU 721 HB2 0.05 0.16 -0.07 -0.04 2.09 2.19 1no7A1 GLU 721 HB3 0.06 -0.01 0.04 -0.04 1.99 2.03 1no7A1 GLU 721 HG2 0.03 0.38 0.21 -0.04 2.34 2.91 1no7A1 GLU 721 HG3 0.02 -0.19 -0.01 -0.04 2.34 2.12 1no7A1 LEU 722 H 0.05 0.68 -0.15 -0.55 8.37 8.40 1no7A1 LEU 722 HA 0.11 0.11 0.75 -0.75 4.35 4.57 1no7A1 LEU 722 HB2 0.10 0.06 0.11 -0.04 1.64 1.87 1no7A1 LEU 722 HB3 0.12 -0.18 0.06 -0.04 1.64 1.59 1no7A1 LEU 722 HG 0.08 0.18 -0.07 -0.04 1.64 1.79 1no7A1 LEU 722 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 1no7A1 LEU 722 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 1no7A1 ASN 723 H 0.05 0.35 -0.01 -0.55 8.53 8.37 1no7A1 ASN 723 HA 0.19 -0.01 0.69 -0.75 4.76 4.87 1no7A1 ASN 723 HB2 -0.13 -0.11 0.02 -0.04 2.88 2.62 1no7A1 ASN 723 HB3 -0.00 -0.04 0.00 -0.04 2.79 2.71 1no7A1 ASN 723 HD21 0.43 0.49 0.07 -0.04 7.03 7.97 1no7A1 ASN 723 HD22 0.13 -0.18 -0.07 -0.04 7.74 7.58 1no7A1 HIS 724 H 0.11 0.54 -0.14 -0.55 8.41 8.38 1no7A1 HIS 724 HA -0.03 0.08 0.82 -0.75 4.63 4.75 1no7A1 HIS 724 HB2 -0.22 0.04 -0.21 -0.04 3.26 2.83 1no7A1 HIS 724 HB3 -0.14 -0.11 -0.07 -0.04 3.20 2.84 1no7A1 HIS 724 HD2 -2.25 0.04 -0.03 -0.04 6.97 4.69 1no7A1 HIS 724 HE1 -0.16 -0.03 0.03 -0.04 7.75 7.54 1no7A1 LEU 725 H -0.45 0.61 0.22 -0.55 8.37 8.20 1no7A1 LEU 725 HA 0.01 0.12 0.41 -0.75 4.35 4.14 1no7A1 LEU 725 HB2 -0.09 0.04 0.05 -0.04 1.64 1.60 1no7A1 LEU 725 HB3 -0.01 0.01 0.18 -0.04 1.64 1.78 1no7A1 LEU 725 HG -0.06 -0.02 -0.24 -0.04 1.64 1.27 1no7A1 LEU 725 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.84 1no7A1 LEU 725 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.75 1no7A1 MET 726 H 0.36 0.17 0.01 -0.55 8.47 8.46 1no7A1 MET 726 HA -0.02 0.11 0.32 -0.75 4.52 4.18 1no7A1 MET 726 HB2 -0.21 -0.04 0.02 -0.04 2.15 1.88 1no7A1 MET 726 HB3 -0.13 -0.04 -0.08 -0.04 2.03 1.74 1no7A1 MET 726 HG2 -0.04 0.05 0.02 -0.04 2.63 2.62 1no7A1 MET 726 HG3 -0.21 -0.00 -0.07 -0.04 2.56 2.24 1no7A1 MET 726 HE3 -0.16 -0.00 -0.18 -0.04 2.10 1.72 1no7A1 ARG 727 H -0.04 0.08 -0.37 -0.55 8.46 7.58 1no7A1 ARG 727 HA -0.06 -0.02 0.22 -0.75 4.34 3.73 1no7A1 ARG 727 HB2 -0.02 0.20 -0.25 -0.04 1.90 1.79 1no7A1 ARG 727 HB3 -0.04 -0.12 -0.03 -0.04 1.80 1.57 1no7A1 ARG 727 HG2 -0.26 -0.04 -0.06 -0.04 1.67 1.27 1no7A1 ARG 727 HG3 -0.17 0.00 -0.08 -0.04 1.67 1.38 1no7A1 ARG 727 HD2 -0.12 -0.02 -0.06 -0.04 3.22 2.97 1no7A1 ARG 727 HD3 -0.19 0.07 -0.03 -0.04 3.22 3.03 1no7A1 ASP 728 H 0.03 0.55 -1.08 -0.55 8.40 7.35 1no7A1 ASP 728 HA 0.04 0.07 0.88 -0.75 4.63 4.87 1no7A1 ASP 728 HB2 0.05 0.26 0.18 -0.04 2.71 3.16 1no7A1 ASP 728 HB3 0.03 0.21 0.31 -0.04 2.70 3.21 1no7A1 PRO 729 HA 0.03 0.05 0.22 -0.51 4.44 4.23 1no7A1 PRO 729 HB2 0.03 0.10 -0.08 -0.04 2.28 2.29 1no7A1 PRO 729 HB3 0.03 -0.09 0.04 -0.04 2.02 1.97 1no7A1 PRO 729 HG2 0.04 0.07 -0.04 -0.04 2.03 2.06 1no7A1 PRO 729 HG3 0.04 -0.03 0.06 -0.04 2.03 2.05 1no7A1 PRO 729 HD2 0.04 0.08 0.32 -0.04 3.68 4.08 1no7A1 PRO 729 HD3 0.03 0.19 0.24 -0.04 3.65 4.07 1no7A1 ALA 730 H 0.04 0.05 -0.85 -0.55 8.40 7.09 1no7A1 ALA 730 HA 0.05 0.11 0.48 -0.75 4.34 4.22 1no7A1 ALA 730 HB3 0.06 0.00 -0.07 -0.04 1.41 1.36 1no7A1 LEU 731 H 0.04 0.61 -0.03 -0.55 8.37 8.44 1no7A1 LEU 731 HA 0.05 0.14 0.76 -0.75 4.35 4.54 1no7A1 LEU 731 HB2 0.01 -0.05 -0.02 -0.04 1.64 1.54 1no7A1 LEU 731 HB3 0.03 0.06 0.07 -0.04 1.64 1.75 1no7A1 LEU 731 HG -0.03 -0.04 -0.09 -0.04 1.64 1.45 1no7A1 LEU 731 HD13 -0.19 -0.03 -0.16 -0.04 0.93 0.51 1no7A1 LEU 731 HD23 0.12 -0.05 -0.33 -0.04 0.89 0.59 1no7A1 LEU 732 H 0.07 0.21 -0.01 -0.55 8.37 8.09 1no7A1 LEU 732 HA 0.04 0.09 0.68 -0.75 4.35 4.41 1no7A1 LEU 732 HB2 0.02 -0.07 -0.14 -0.04 1.64 1.42 1no7A1 LEU 732 HB3 0.04 0.01 -0.22 -0.04 1.64 1.43 1no7A1 LEU 732 HG 0.06 0.03 -0.03 -0.04 1.64 1.65 1no7A1 LEU 732 HD13 0.04 0.03 -0.29 -0.04 0.93 0.67 1no7A1 LEU 732 HD23 0.04 -0.02 -0.18 -0.04 0.89 0.69 1no7A1 PRO 733 HA 0.01 0.10 0.33 -0.51 4.44 4.37 1no7A1 PRO 733 HB2 -0.35 -0.03 -0.06 -0.04 2.28 1.80 1no7A1 PRO 733 HB3 -0.14 -0.02 0.05 -0.04 2.02 1.87 1no7A1 PRO 733 HG2 -0.11 0.04 -0.12 -0.04 2.03 1.80 1no7A1 PRO 733 HG3 -0.10 -0.06 0.06 -0.04 2.03 1.89 1no7A1 PRO 733 HD2 -0.00 -0.02 0.12 -0.04 3.68 3.74 1no7A1 PRO 733 HD3 0.00 0.21 0.15 -0.04 3.65 3.97 1no7A1 PRO 734 HA 0.05 0.23 0.46 -0.51 4.44 4.67 1no7A1 PRO 734 HB2 -0.01 -0.04 -0.04 -0.04 2.28 2.15 1no7A1 PRO 734 HB3 0.27 0.07 0.04 -0.04 2.02 2.36 1no7A1 PRO 734 HG2 -0.34 -0.11 0.07 -0.04 2.03 1.61 1no7A1 PRO 734 HG3 -0.20 0.08 -0.02 -0.04 2.03 1.85 1no7A1 PRO 734 HD2 -0.49 0.02 0.12 -0.04 3.68 3.29 1no7A1 PRO 734 HD3 -1.10 0.18 0.11 -0.04 3.65 2.81 1no7A1 LEU 735 H -0.44 0.07 -0.16 -0.55 8.37 7.29 1no7A1 LEU 735 HA -0.24 0.38 1.00 -0.75 4.35 4.73 1no7A1 LEU 735 HB2 -0.50 -0.12 0.07 -0.04 1.64 1.05 1no7A1 LEU 735 HB3 -0.47 0.11 -0.05 -0.04 1.64 1.18 1no7A1 LEU 735 HG -0.19 -0.09 -0.30 -0.04 1.64 1.02 1no7A1 LEU 735 HD13 -0.03 0.01 -0.27 -0.04 0.93 0.59 1no7A1 LEU 735 HD23 -0.19 0.03 -0.18 -0.04 0.89 0.51 1no7A1 VAL 736 H -0.22 0.95 0.41 -0.55 8.24 8.84 1no7A1 VAL 736 HA -0.11 0.00 1.12 -0.75 4.13 4.39 1no7A1 VAL 736 HB 0.11 0.04 0.08 -0.04 2.12 2.30 1no7A1 VAL 736 HG13 0.08 -0.03 -0.17 -0.04 0.97 0.81 1no7A1 VAL 736 HG23 -0.04 0.03 -0.35 -0.04 0.95 0.55 1no7A1 TRP 737 H 0.14 -0.01 0.11 -0.55 7.97 7.66 1no7A1 TRP 737 HA -0.13 0.19 0.51 -0.75 4.62 4.43 1no7A1 TRP 737 HB2 0.10 -0.18 0.14 -0.04 3.23 3.24 1no7A1 TRP 737 HB3 0.03 0.15 -0.04 -0.04 3.23 3.33 1no7A1 TRP 737 HD1 0.11 -0.14 0.01 -0.04 7.22 7.15 1no7A1 TRP 737 HE1 0.09 -0.07 -0.04 -0.04 10.20 10.14 1no7A1 TRP 737 HE3 -0.04 0.02 0.04 -0.04 7.59 7.58 1no7A1 TRP 737 HZ2 0.14 -0.03 -0.21 -0.04 7.44 7.30 1no7A1 TRP 737 HZ3 0.21 -0.06 -0.02 -0.04 7.13 7.23 1no7A1 TRP 737 HH2 0.31 -0.02 -0.21 -0.04 7.19 7.23 1no7A1 ASP 738 H 0.31 -0.11 -0.02 -0.55 8.40 8.03 1no7A1 ASP 738 HA 0.29 0.35 0.71 -0.75 4.63 5.22 1no7A1 ASP 738 HB2 0.32 -0.15 0.14 -0.04 2.71 2.98 1no7A1 ASP 738 HB3 0.18 0.07 -0.10 -0.04 2.70 2.81 1no7A1 CYS 739 H 0.60 0.07 0.08 -0.55 8.50 8.70 1no7A1 CYS 739 HA -0.03 0.30 0.81 -0.75 4.58 4.90 1no7A1 CYS 739 HB2 -0.92 0.00 0.01 -0.04 2.97 2.03 1no7A1 CYS 739 HB3 -0.86 0.02 0.11 -0.04 2.97 2.20 1no7A1 ASP 740 H 0.13 0.08 -0.04 -0.55 8.40 8.01 1no7A1 ASP 740 HA -0.02 0.13 0.52 -0.75 4.63 4.51 1no7A1 ASP 740 HB2 0.15 -0.00 0.20 -0.04 2.71 3.01 1no7A1 ASP 740 HB3 0.09 0.14 0.02 -0.04 2.70 2.91 1no7A1 ALA 741 H 0.07 0.08 0.01 -0.55 8.40 8.01 1no7A1 ALA 741 HA 0.04 0.09 0.28 -0.75 4.34 3.99 1no7A1 ALA 741 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 1no7A1 LEU 742 H -0.01 -0.12 -0.90 -0.55 8.37 6.79 1no7A1 LEU 742 HA 0.02 0.17 0.36 -0.75 4.35 4.14 1no7A1 LEU 742 HB2 -0.02 -0.06 -0.08 -0.04 1.64 1.43 1no7A1 LEU 742 HB3 -0.10 0.07 -0.09 -0.04 1.64 1.48 1no7A1 LEU 742 HG 0.03 0.04 -0.05 -0.04 1.64 1.62 1no7A1 LEU 742 HD13 0.00 0.00 -0.11 -0.04 0.93 0.78 1no7A1 LEU 742 HD23 0.12 -0.00 -0.03 -0.04 0.89 0.94 1no7A1 MET 743 H -0.06 0.41 -0.09 -0.55 8.47 8.19 1no7A1 MET 743 HA 0.12 0.08 0.50 -0.75 4.52 4.47 1no7A1 MET 743 HB2 -0.08 0.03 0.32 -0.04 2.15 2.38 1no7A1 MET 743 HB3 0.01 -0.06 0.01 -0.04 2.03 1.94 1no7A1 MET 743 HG2 0.15 -0.01 0.02 -0.04 2.63 2.75 1no7A1 MET 743 HG3 0.07 -0.00 0.03 -0.04 2.56 2.61 1no7A1 MET 743 HE3 -1.22 -0.08 -0.16 -0.04 2.10 0.60 1no7A1 ARG 744 H 0.01 0.28 0.03 -0.55 8.46 8.23 1no7A1 ARG 744 HA 0.02 -0.00 0.29 -0.75 4.34 3.90 1no7A1 ARG 744 HB2 0.03 0.11 -0.03 -0.04 1.90 1.97 1no7A1 ARG 744 HB3 0.03 0.02 -0.01 -0.04 1.80 1.80 1no7A1 ARG 744 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 1no7A1 ARG 744 HG3 0.02 -0.00 0.02 -0.04 1.67 1.67 1no7A1 ARG 744 HD2 0.05 0.02 -0.20 -0.04 3.22 3.05 1no7A1 ARG 744 HD3 0.04 0.04 -0.07 -0.04 3.22 3.19 1no7A1 ARG 745 H 0.03 0.20 -0.68 -0.55 8.46 7.46 1no7A1 ARG 745 HA 0.03 0.15 0.30 -0.75 4.34 4.06 1no7A1 ARG 745 HB2 0.03 0.33 0.14 -0.04 1.90 2.36 1no7A1 ARG 745 HB3 0.04 -0.05 0.07 -0.04 1.80 1.82 1no7A1 ARG 745 HG2 0.04 0.08 0.04 -0.04 1.67 1.79 1no7A1 ARG 745 HG3 0.04 -0.04 -0.13 -0.04 1.67 1.50 1no7A1 ARG 745 HD2 0.04 -0.08 -0.09 -0.04 3.22 3.05 1no7A1 ARG 745 HD3 0.04 -0.06 -0.22 -0.04 3.22 2.94 1no7A1 ALA 746 H 0.04 0.42 -0.02 -0.55 8.40 8.29 1no7A1 ALA 746 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 1no7A1 ALA 746 HB3 0.03 -0.00 0.16 -0.04 1.41 1.56 1no7A1 ALA 747 H 0.02 0.21 -1.26 -0.55 8.40 6.82 1no7A1 ALA 747 HA 0.00 0.03 0.68 -0.75 4.34 4.30 1no7A1 ALA 747 HB3 0.01 -0.03 0.08 -0.04 1.41 1.44 1no7A1 LEU 748 H -0.01 0.35 -0.32 -0.55 8.37 7.84 1no7A1 LEU 748 HA -0.02 0.08 0.89 -0.75 4.35 4.54 1no7A1 LEU 748 HB2 -0.01 0.06 0.03 -0.04 1.64 1.67 1no7A1 LEU 748 HB3 -0.04 -0.05 -0.03 -0.04 1.64 1.48 1no7A1 LEU 748 HG 0.02 0.25 -0.15 -0.04 1.64 1.71 1no7A1 LEU 748 HD13 0.03 -0.03 -0.20 -0.04 0.93 0.69 1no7A1 LEU 748 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 1no7A1 ASP 749 H -0.12 0.14 0.08 -0.55 8.40 7.95 1no7A1 ASP 749 HA -0.12 -0.01 0.35 -0.75 4.63 4.10 1no7A1 ASP 749 HB2 -0.94 0.10 -0.00 -0.04 2.71 1.83 1no7A1 ASP 749 HB3 -0.35 -0.13 0.05 -0.04 2.70 2.23 1no7A1 ARG 750 H -0.09 0.08 0.19 -0.55 8.46 8.08 1no7A1 ARG 750 HA -0.04 0.12 0.49 -0.75 4.34 4.16 1no7A1 ARG 750 HB2 -0.00 -0.04 0.13 -0.04 1.90 1.95 1no7A1 ARG 750 HB3 -0.00 0.05 0.12 -0.04 1.80 1.92 1no7A1 ARG 750 HG2 -0.01 0.07 0.12 -0.04 1.67 1.81 1no7A1 ARG 750 HG3 -0.03 -0.05 0.19 -0.04 1.67 1.74 1no7A1 ARG 750 HD2 0.01 -0.03 0.07 -0.04 3.22 3.22 1no7A1 ARG 750 HD3 0.01 0.02 0.05 -0.04 3.22 3.26 1no7A1 HIS 751 H -0.13 -0.02 -0.27 -0.55 8.41 7.45 1no7A1 HIS 751 HA 0.01 0.09 0.27 -0.75 4.63 4.25 1no7A1 HIS 751 HB2 0.01 0.09 0.17 -0.04 3.26 3.49 1no7A1 HIS 751 HB3 0.01 -0.11 0.09 -0.04 3.20 3.15 1no7A1 HIS 751 HD2 0.01 -0.09 -0.00 -0.04 6.97 6.84 1no7A1 HIS 751 HE1 0.03 0.04 -0.05 -0.04 7.75 7.72 1no7A1 ARG 752 H -0.01 0.39 -0.34 -0.55 8.46 7.95 1no7A1 ARG 752 HA 0.12 0.30 0.76 -0.75 4.34 4.76 1no7A1 ARG 752 HB2 -0.05 -0.03 -0.21 -0.04 1.90 1.57 1no7A1 ARG 752 HB3 0.01 -0.05 -0.10 -0.04 1.80 1.62 1no7A1 ARG 752 HG2 0.05 -0.09 -0.10 -0.04 1.67 1.49 1no7A1 ARG 752 HG3 0.07 0.04 -0.09 -0.04 1.67 1.65 1no7A1 ARG 752 HD2 0.15 0.31 0.03 -0.04 3.22 3.67 1no7A1 ARG 752 HD3 0.17 -0.13 -0.09 -0.04 3.22 3.14 1no7A1 ASP 753 H -0.00 0.10 0.23 -0.55 8.40 8.18 1no7A1 ASP 753 HA 0.02 -0.03 0.51 -0.75 4.63 4.37 1no7A1 ASP 753 HB2 0.04 -0.02 0.02 -0.04 2.71 2.70 1no7A1 ASP 753 HB3 0.05 0.15 0.41 -0.04 2.70 3.27 1no7A1 CYS 754 H 0.02 0.05 0.17 -0.55 8.50 8.19 1no7A1 CYS 754 HA 0.06 0.54 0.92 -0.75 4.58 5.34 1no7A1 CYS 754 HB2 0.02 -0.07 0.09 -0.04 2.97 2.97 1no7A1 CYS 754 HB3 0.04 -0.02 0.02 -0.04 2.97 2.97 1no7A1 ARG 755 H 0.07 0.49 0.26 -0.55 8.46 8.72 1no7A1 ARG 755 HA 0.03 0.07 0.82 -0.75 4.34 4.52 1no7A1 ARG 755 HB2 0.09 0.03 0.04 -0.04 1.90 2.02 1no7A1 ARG 755 HB3 0.04 -0.02 -0.05 -0.04 1.80 1.73 1no7A1 ARG 755 HG2 0.04 0.06 -0.12 -0.04 1.67 1.61 1no7A1 ARG 755 HG3 0.07 0.09 -0.43 -0.04 1.67 1.35 1no7A1 ARG 755 HD2 0.08 0.03 -0.10 -0.04 3.22 3.19 1no7A1 ARG 755 HD3 0.04 -0.04 -0.07 -0.04 3.22 3.11 1no7A1 VAL 756 H 0.02 0.17 0.14 -0.55 8.24 8.03 1no7A1 VAL 756 HA 0.02 0.29 1.08 -0.75 4.13 4.77 1no7A1 VAL 756 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 1no7A1 VAL 756 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.76 1no7A1 VAL 756 HG23 0.04 0.00 -0.08 -0.04 0.95 0.88 1no7A1 SER 757 H -0.02 0.73 0.25 -0.55 8.46 8.87 1no7A1 SER 757 HA -0.01 0.17 0.94 -0.75 4.49 4.83 1no7A1 SER 757 HB2 -0.05 0.06 -0.06 -0.04 3.95 3.86 1no7A1 SER 757 HB3 -0.07 0.12 0.25 -0.04 3.93 4.20 1no7A1 ALA 758 H 0.02 0.67 0.22 -0.55 8.40 8.76 1no7A1 ALA 758 HA 0.01 0.18 0.75 -0.75 4.34 4.53 1no7A1 ALA 758 HB3 0.03 0.03 0.05 -0.04 1.41 1.49 1no7A1 GLY 759 H 0.01 0.86 0.39 -0.55 8.43 9.14 1no7A1 GLY 759 HA2 0.01 0.05 0.40 -0.51 4.01 3.96 1no7A1 GLY 759 HA3 0.05 -0.09 0.37 -0.51 4.01 3.83 1no7A1 GLY 760 H -0.06 -0.08 -1.31 -0.55 8.43 6.43 1no7A1 GLY 760 HA2 -0.15 0.03 0.17 -0.51 4.01 3.55 1no7A1 GLY 760 HA3 -0.28 0.22 0.87 -0.51 4.01 4.31 1no7A1 HIS 761 H -0.02 0.44 0.07 -0.55 8.41 8.35 1no7A1 HIS 761 HA -0.00 0.15 0.83 -0.75 4.63 4.85 1no7A1 HIS 761 HB2 0.00 -0.03 -0.17 -0.04 3.26 3.03 1no7A1 HIS 761 HB3 0.00 0.06 0.01 -0.04 3.20 3.23 1no7A1 HIS 761 HD2 0.01 -0.13 -0.38 -0.04 6.97 6.43 1no7A1 HIS 761 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.62 1no7A1 ASP 762 H 0.09 0.10 0.16 -0.55 8.40 8.21 1no7A1 ASP 762 HA 0.02 0.15 0.56 -0.75 4.63 4.61 1no7A1 ASP 762 HB2 0.02 -0.04 0.18 -0.04 2.71 2.83 1no7A1 ASP 762 HB3 -0.00 0.05 0.07 -0.04 2.70 2.78 1no7A1 PRO 763 HA 0.05 0.15 0.53 -0.51 4.44 4.66 1no7A1 PRO 763 HB2 0.14 -0.02 -0.04 -0.04 2.28 2.32 1no7A1 PRO 763 HB3 0.05 -0.05 0.05 -0.04 2.02 2.03 1no7A1 PRO 763 HG2 0.05 0.01 0.16 -0.04 2.03 2.21 1no7A1 PRO 763 HG3 0.06 0.02 0.04 -0.04 2.03 2.10 1no7A1 PRO 763 HD2 0.02 0.09 0.33 -0.04 3.68 4.07 1no7A1 PRO 763 HD3 0.03 0.07 0.30 -0.04 3.65 4.01 1no7A1 VAL 764 H 0.03 0.63 0.46 -0.55 8.24 8.81 1no7A1 VAL 764 HA -0.14 0.09 0.90 -0.75 4.13 4.23 1no7A1 VAL 764 HB -0.04 0.04 0.11 -0.04 2.12 2.20 1no7A1 VAL 764 HG13 0.01 0.11 0.20 -0.04 0.97 1.25 1no7A1 VAL 764 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.90 1no7A1 TYR 765 H -0.15 0.12 0.17 -0.55 8.29 7.88 1no7A1 TYR 765 HA -0.00 0.24 0.59 -0.75 4.56 4.64 1no7A1 TYR 765 HB2 -0.02 0.01 0.11 -0.04 3.06 3.12 1no7A1 TYR 765 HB3 0.00 -0.08 0.14 -0.04 2.98 3.00 1no7A1 TYR 765 HD2 -0.09 0.11 -0.16 -0.04 7.15 6.96 1no7A1 TYR 765 HE2 -0.09 0.01 -0.06 -0.04 6.85 6.67 1no7A1 ALA 766 H 0.20 0.31 0.21 -0.55 8.40 8.58 1no7A1 ALA 766 HA 0.11 0.06 0.68 -0.75 4.34 4.43 1no7A1 ALA 766 HB3 0.10 0.02 -0.13 -0.04 1.41 1.36 1no7A1 ALA 767 H 0.10 0.13 0.12 -0.55 8.40 8.20 1no7A1 ALA 767 HA 0.15 0.32 0.61 -0.75 4.34 4.67 1no7A1 ALA 767 HB3 0.08 -0.06 -0.13 -0.04 1.41 1.26 1no7A1 ALA 768 H 0.07 0.16 -0.06 -0.55 8.40 8.02 1no7A1 ALA 768 HA 0.06 0.11 0.37 -0.75 4.34 4.13 1no7A1 ALA 768 HB3 0.03 0.04 -0.03 -0.04 1.41 1.40 1no7A1 CYS 769 H 0.05 0.27 0.16 -0.55 8.50 8.43 1no7A1 CYS 769 HA 0.02 -0.03 0.69 -0.75 4.58 4.51 1no7A1 CYS 769 HB2 0.03 -0.06 -0.29 -0.04 2.97 2.61 1no7A1 CYS 769 HB3 0.00 0.50 0.23 -0.04 2.97 3.65 1no7A1 ASN 770 H 0.02 -0.06 0.12 -0.55 8.53 8.06 1no7A1 ASN 770 HA 0.03 0.50 0.77 -0.75 4.76 5.30 1no7A1 ASN 770 HB2 0.03 -0.42 0.32 -0.04 2.88 2.76 1no7A1 ASN 770 HB3 0.03 0.03 0.36 -0.04 2.79 3.16 1no7A1 ASN 770 HD21 0.03 0.07 0.01 -0.04 7.03 7.10 1no7A1 ASN 770 HD22 0.03 -0.10 0.09 -0.04 7.74 7.71 1no7A1 VAL 771 H 0.01 0.01 0.30 -0.55 8.24 8.01 1no7A1 VAL 771 HA 0.02 0.23 0.81 -0.75 4.13 4.44 1no7A1 VAL 771 HB -0.00 -0.00 0.08 -0.04 2.12 2.15 1no7A1 VAL 771 HG13 -0.08 0.12 0.08 -0.04 0.97 1.06 1no7A1 VAL 771 HG23 -0.03 0.01 0.06 -0.04 0.95 0.95 1no7A1 ALA 772 H 0.02 -0.21 0.22 -0.55 8.40 7.88 1no7A1 ALA 772 HA 0.03 0.23 0.68 -0.75 4.34 4.53 1no7A1 ALA 772 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 1no7A1 THR 773 H 0.03 -0.19 0.01 -0.55 8.28 7.57 1no7A1 THR 773 HA 0.03 0.15 0.39 -0.75 4.39 4.21 1no7A1 THR 773 HB 0.02 -0.30 0.13 -0.04 4.32 4.13 1no7A1 THR 773 HG23 0.02 0.06 -0.05 -0.04 1.22 1.21 1no7A1 ALA 774 H 0.02 -0.01 -0.50 -0.55 8.40 7.36 1no7A1 ALA 774 HA -0.05 -0.05 0.24 -0.75 4.34 3.73 1no7A1 ALA 774 HB3 -0.06 0.06 -0.11 -0.04 1.41 1.27 1no7A1 ASP 775 H -0.05 0.13 0.03 -0.55 8.40 7.97 1no7A1 ASP 775 HA 0.16 0.18 0.79 -0.75 4.63 5.00 1no7A1 ASP 775 HB2 0.05 0.16 -0.07 -0.04 2.71 2.81 1no7A1 ASP 775 HB3 0.03 -0.03 0.12 -0.04 2.70 2.78 1no7A1 PHE 776 H 0.62 0.25 -0.04 -0.55 8.34 8.61 1no7A1 PHE 776 HA 0.10 0.06 0.30 -0.75 4.62 4.32 1no7A1 PHE 776 HB2 0.09 0.01 0.06 -0.04 3.15 3.27 1no7A1 PHE 776 HB3 0.12 -0.01 0.06 -0.04 3.06 3.19 1no7A1 PHE 776 HD2 0.15 -0.11 0.02 -0.04 7.28 7.30 1no7A1 PHE 776 HE2 0.23 0.05 -0.38 -0.04 7.38 7.24 1no7A1 PHE 776 HZ 0.33 0.07 -0.09 -0.04 7.32 7.58 1no7A1 ASN 777 H 0.20 0.06 -0.39 -0.55 8.53 7.85 1no7A1 ASN 777 HA 0.12 0.21 0.79 -0.75 4.76 5.13 1no7A1 ASN 777 HB2 0.09 -0.01 0.12 -0.04 2.88 3.04 1no7A1 ASN 777 HB3 0.08 0.03 0.14 -0.04 2.79 3.00 1no7A1 ASN 777 HD21 0.07 0.02 -0.03 -0.04 7.03 7.05 1no7A1 ASN 777 HD22 0.09 0.00 0.00 -0.04 7.74 7.79 1no7A1 ARG 778 H 0.08 0.33 -0.27 -0.55 8.46 8.04 1no7A1 ARG 778 HA 0.05 0.17 0.96 -0.75 4.34 4.76 1no7A1 ARG 778 HB2 0.02 -0.01 0.01 -0.04 1.90 1.88 1no7A1 ARG 778 HB3 0.04 0.08 0.02 -0.04 1.80 1.89 1no7A1 ARG 778 HG2 0.04 0.03 0.14 -0.04 1.67 1.84 1no7A1 ARG 778 HG3 0.03 -0.14 -0.09 -0.04 1.67 1.43 1no7A1 ARG 778 HD2 0.00 -0.01 0.07 -0.04 3.22 3.24 1no7A1 ARG 778 HD3 0.02 0.02 0.05 -0.04 3.22 3.27 1no7A1 ASN 779 H 0.03 0.25 0.02 -0.55 8.53 8.29 1no7A1 ASN 779 HA 0.08 0.12 0.87 -0.75 4.76 5.08 1no7A1 ASN 779 HB2 0.07 0.00 -0.09 -0.04 2.88 2.82 1no7A1 ASN 779 HB3 0.06 0.02 0.19 -0.04 2.79 3.02 1no7A1 ASN 779 HD21 0.11 0.04 0.03 -0.04 7.03 7.16 1no7A1 ASN 779 HD22 0.08 -0.01 0.03 -0.04 7.74 7.80 1no7A1 ASP 780 H 0.00 -0.01 -0.02 -0.55 8.40 7.82 1no7A1 ASP 780 HA -0.50 0.22 0.66 -0.75 4.63 4.26 1no7A1 ASP 780 HB2 -0.15 0.05 0.09 -0.04 2.71 2.66 1no7A1 ASP 780 HB3 -0.09 -0.01 -0.25 -0.04 2.70 2.32 1no7A1 GLY 781 H 0.07 -0.07 0.05 -0.55 8.43 7.94 1no7A1 GLY 781 HA2 0.09 -0.01 0.23 -0.51 4.01 3.81 1no7A1 GLY 781 HA3 0.14 0.18 0.31 -0.51 4.01 4.12 1no7A1 GLN 782 H 0.03 0.08 -0.01 -0.55 8.47 8.02 1no7A1 GLN 782 HA 0.04 0.38 0.97 -0.75 4.36 4.99 1no7A1 GLN 782 HB2 0.00 0.01 -0.18 -0.04 2.15 1.94 1no7A1 GLN 782 HB3 0.02 -0.12 0.04 -0.04 2.02 1.92 1no7A1 GLN 782 HG2 0.05 -0.05 -0.32 -0.04 2.40 2.04 1no7A1 GLN 782 HG3 0.04 0.14 -0.10 -0.04 2.39 2.43 1no7A1 GLN 782 HE21 0.01 -0.07 -0.03 -0.04 6.97 6.84 1no7A1 GLN 782 HE22 0.01 0.07 -0.05 -0.04 7.69 7.68 1no7A1 LEU 783 H 0.07 0.66 0.14 -0.55 8.37 8.69 1no7A1 LEU 783 HA -0.06 0.11 1.06 -0.75 4.35 4.71 1no7A1 LEU 783 HB2 -0.09 0.00 -0.06 -0.04 1.64 1.45 1no7A1 LEU 783 HB3 -0.48 0.13 -0.14 -0.04 1.64 1.11 1no7A1 LEU 783 HG -1.09 0.03 -0.05 -0.04 1.64 0.49 1no7A1 LEU 783 HD13 -0.10 -0.01 -0.34 -0.04 0.93 0.44 1no7A1 LEU 783 HD23 -0.11 0.00 -0.14 -0.04 0.89 0.61 1no7A1 LEU 784 H 0.32 0.13 0.20 -0.55 8.37 8.47 1no7A1 LEU 784 HA 0.17 0.05 0.49 -0.75 4.35 4.30 1no7A1 LEU 784 HB2 0.28 0.07 0.21 -0.04 1.64 2.16 1no7A1 LEU 784 HB3 0.18 -0.06 0.03 -0.04 1.64 1.76 1no7A1 LEU 784 HG 0.10 -0.01 0.12 -0.04 1.64 1.80 1no7A1 LEU 784 HD13 0.02 -0.00 0.14 -0.04 0.93 1.05 1no7A1 LEU 784 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.80 1no7A1 HIS 785 H 0.21 0.81 0.30 -0.55 8.41 9.19 1no7A1 HIS 785 HA 0.11 0.02 0.78 -0.75 4.63 4.78 1no7A1 HIS 785 HB2 -0.13 0.06 -0.05 -0.04 3.26 3.10 1no7A1 HIS 785 HB3 0.03 0.15 0.12 -0.04 3.20 3.45 1no7A1 HIS 785 HD2 -0.18 0.09 -0.27 -0.04 6.97 6.56 1no7A1 HIS 785 HE1 -0.23 -0.30 0.00 -0.04 7.75 7.18 1no7A1 ASN 786 H 0.14 0.22 -0.25 -0.55 8.53 8.09 1no7A1 ASN 786 HA -0.03 0.18 1.09 -0.75 4.76 5.24 1no7A1 ASN 786 HB2 0.02 -0.04 0.08 -0.04 2.88 2.90 1no7A1 ASN 786 HB3 0.07 0.15 -0.15 -0.04 2.79 2.82 1no7A1 ASN 786 HD21 0.44 0.10 -0.12 -0.04 7.03 7.40 1no7A1 ASN 786 HD22 0.22 -0.05 -0.02 -0.04 7.74 7.85 1no7A1 THR 787 H -0.33 0.17 0.07 -0.55 8.28 7.64 1no7A1 THR 787 HA -0.20 0.13 0.63 -0.75 4.39 4.20 1no7A1 THR 787 HB -0.04 0.13 0.01 -0.04 4.32 4.38 1no7A1 THR 787 HG23 -0.03 0.00 -0.47 -0.04 1.22 0.68 1no7A1 GLN 788 H -0.38 0.16 0.09 -0.55 8.47 7.79 1no7A1 GLN 788 HA -0.37 0.10 0.47 -0.75 4.36 3.82 1no7A1 GLN 788 HB2 -0.29 0.18 -0.05 -0.04 2.15 1.94 1no7A1 GLN 788 HB3 -0.32 -0.09 0.21 -0.04 2.02 1.77 1no7A1 GLN 788 HG2 -0.47 0.36 0.18 -0.04 2.40 2.42 1no7A1 GLN 788 HG3 -1.49 -0.20 0.11 -0.04 2.39 0.78 1no7A1 GLN 788 HE21 -0.10 0.05 0.16 -0.04 6.97 7.04 1no7A1 GLN 788 HE22 -0.11 0.07 0.44 -0.04 7.69 8.05 1no7A1 ALA 789 H -0.18 0.14 0.18 -0.55 8.40 8.00 1no7A1 ALA 789 HA -0.08 0.05 0.48 -0.75 4.34 4.03 1no7A1 ALA 789 HB3 -0.07 0.01 0.11 -0.04 1.41 1.42 1no7A1 ARG 790 H -0.13 0.07 0.14 -0.55 8.46 7.99 1no7A1 ARG 790 HA -0.15 0.21 0.73 -0.75 4.34 4.38 1no7A1 ARG 790 HB2 -0.11 -0.21 0.03 -0.04 1.90 1.57 1no7A1 ARG 790 HB3 -0.09 0.09 0.11 -0.04 1.80 1.86 1no7A1 ARG 790 HG2 -0.09 -0.06 0.16 -0.04 1.67 1.64 1no7A1 ARG 790 HG3 -0.07 0.07 0.05 -0.04 1.67 1.68 1no7A1 ARG 790 HD2 -0.06 0.07 -0.04 -0.04 3.22 3.15 1no7A1 ARG 790 HD3 -0.07 -0.10 -0.16 -0.04 3.22 2.85 1no7A1 ALA 791 H -0.37 0.20 0.10 -0.55 8.40 7.79 1no7A1 ALA 791 HA -0.31 0.15 0.33 -0.75 4.34 3.76 1no7A1 ALA 791 HB3 -0.32 0.02 0.03 -0.04 1.41 1.10 1no7A1 ALA 792 H -0.14 -0.08 -0.42 -0.55 8.40 7.22 1no7A1 ALA 792 HA -0.07 0.11 0.38 -0.75 4.34 4.00 1no7A1 ALA 792 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.31 1no7A1 ASP 793 H -0.10 0.03 -0.24 -0.55 8.40 7.54 1no7A1 ASP 793 HA -0.03 0.08 0.48 -0.75 4.63 4.41 1no7A1 ASP 793 HB2 -0.12 -0.03 0.24 -0.04 2.71 2.76 1no7A1 ASP 793 HB3 -0.04 0.05 0.06 -0.04 2.70 2.73 1no7A1 ALA 794 H -0.01 0.41 0.24 -0.55 8.40 8.50 1no7A1 ALA 794 HA 0.00 0.15 0.96 -0.75 4.34 4.70 1no7A1 ALA 794 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.39 1no7A1 ALA 795 H 0.20 0.33 0.21 -0.55 8.40 8.59 1no7A1 ALA 795 HA 0.08 0.13 0.87 -0.75 4.34 4.66 1no7A1 ALA 795 HB3 0.08 -0.01 -0.12 -0.04 1.41 1.32 1no7A1 ASP 796 H 0.09 -0.16 0.21 -0.55 8.40 7.99 1no7A1 ASP 796 HA 0.19 0.16 0.68 -0.75 4.63 4.91 1no7A1 ASP 796 HB2 0.08 -0.04 -0.10 -0.04 2.71 2.61 1no7A1 ASP 796 HB3 0.07 0.01 0.02 -0.04 2.70 2.75 1no7A1 ASP 797 H 0.07 -0.24 0.17 -0.55 8.40 7.86 1no7A1 ASP 797 HA 0.07 0.24 0.75 -0.75 4.63 4.93 1no7A1 ASP 797 HB2 0.02 0.08 0.04 -0.04 2.71 2.81 1no7A1 ASP 797 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 1no7A1 ARG 798 H 0.03 -0.03 0.12 -0.55 8.46 8.02 1no7A1 ARG 798 HA 0.01 0.12 0.37 -0.75 4.34 4.09 1no7A1 ARG 798 HB2 0.02 0.12 0.09 -0.04 1.90 2.08 1no7A1 ARG 798 HB3 0.02 -0.03 0.12 -0.04 1.80 1.87 1no7A1 ARG 798 HG2 0.04 -0.21 0.05 -0.04 1.67 1.51 1no7A1 ARG 798 HG3 0.03 0.09 -0.30 -0.04 1.67 1.45 1no7A1 ARG 798 HD2 0.03 0.06 -0.02 -0.04 3.22 3.24 1no7A1 ARG 798 HD3 0.02 -0.02 0.02 -0.04 3.22 3.21 1no7A1 PRO 799 HA -0.01 0.13 0.55 -0.51 4.44 4.60 1no7A1 PRO 799 HB2 0.02 -0.18 0.01 -0.04 2.28 2.09 1no7A1 PRO 799 HB3 -0.03 0.14 0.09 -0.04 2.02 2.18 1no7A1 PRO 799 HG2 0.02 -0.00 -0.08 -0.04 2.03 1.92 1no7A1 PRO 799 HG3 0.01 0.07 0.00 -0.04 2.03 2.08 1no7A1 PRO 799 HD2 0.01 0.07 0.19 -0.04 3.68 3.90 1no7A1 PRO 799 HD3 0.00 0.20 0.15 -0.04 3.65 3.96 1no7A1 HIS 800 H 0.06 -0.05 0.13 -0.55 8.41 8.01 1no7A1 HIS 800 HA -0.04 0.23 0.44 -0.75 4.63 4.50 1no7A1 HIS 800 HB2 -0.16 -0.09 0.03 -0.04 3.26 2.99 1no7A1 HIS 800 HB3 -0.16 0.01 -0.07 -0.04 3.20 2.94 1no7A1 HIS 800 HD2 -0.57 -0.12 -0.06 -0.04 6.97 6.17 1no7A1 HIS 800 HE1 -0.13 -0.15 0.03 -0.04 7.75 7.46 1no7A1 ARG 801 H -0.01 -0.07 0.12 -0.55 8.46 7.95 1no7A1 ARG 801 HA -0.38 0.16 0.44 -0.75 4.34 3.80 1no7A1 ARG 801 HB2 -0.20 -0.11 0.12 -0.04 1.90 1.66 1no7A1 ARG 801 HB3 -1.30 0.04 -0.12 -0.04 1.80 0.38 1no7A1 ARG 801 HG2 -0.21 -0.11 0.04 -0.04 1.67 1.35 1no7A1 ARG 801 HG3 -0.48 0.00 0.02 -0.04 1.67 1.18 1no7A1 ARG 801 HD2 -2.06 0.02 -0.01 -0.04 3.22 1.13 1no7A1 ARG 801 HD3 -0.66 0.03 -0.06 -0.04 3.22 2.49 1no7A1 GLY 802 H 0.03 0.14 0.11 -0.55 8.43 8.17 1no7A1 GLY 802 HA2 0.04 0.10 -0.02 -0.51 4.01 3.61 1no7A1 GLY 802 HA3 0.05 0.20 0.49 -0.51 4.01 4.24 1no7A1 ALA 803 H 0.07 0.20 0.08 -0.55 8.40 8.20 1no7A1 ALA 803 HA 0.08 0.12 0.37 -0.75 4.34 4.15 1no7A1 ALA 803 HB3 0.06 0.03 0.10 -0.04 1.41 1.55 1no7A1 ASP 804 H 0.13 0.10 -0.02 -0.55 8.40 8.06 1no7A1 ASP 804 HA 0.11 0.11 0.33 -0.75 4.63 4.43 1no7A1 ASP 804 HB2 0.21 -0.06 0.07 -0.04 2.71 2.89 1no7A1 ASP 804 HB3 0.52 0.06 -0.07 -0.04 2.70 3.16 1no7A1 TRP 805 H 0.36 0.06 -0.34 -0.55 7.97 7.50 1no7A1 TRP 805 HA 0.13 0.04 0.24 -0.75 4.62 4.28 1no7A1 TRP 805 HB2 0.01 0.08 -0.10 -0.04 3.23 3.18 1no7A1 TRP 805 HB3 -0.01 0.05 0.01 -0.04 3.23 3.23 1no7A1 TRP 805 HD1 -0.17 -0.08 -0.01 -0.04 7.22 6.91 1no7A1 TRP 805 HE1 -0.17 -0.02 -0.01 -0.04 10.20 9.96 1no7A1 TRP 805 HE3 0.01 0.01 -0.05 -0.04 7.59 7.52 1no7A1 TRP 805 HZ2 0.04 0.01 0.03 -0.04 7.44 7.47 1no7A1 TRP 805 HZ3 -0.09 0.03 -0.04 -0.04 7.13 6.99 1no7A1 TRP 805 HH2 -0.39 0.08 0.04 -0.04 7.19 6.88 1no7A1 THR 806 H 0.29 0.20 -0.08 -0.55 8.28 8.14 1no7A1 THR 806 HA -0.25 -0.06 0.33 -0.75 4.39 3.66 1no7A1 THR 806 HB 0.01 0.11 0.04 -0.04 4.32 4.44 1no7A1 THR 806 HG23 0.13 -0.04 0.09 -0.04 1.22 1.37 1no7A1 VAL 807 H 0.05 0.29 -0.36 -0.55 8.24 7.67 1no7A1 VAL 807 HA -0.06 0.13 0.35 -0.75 4.13 3.80 1no7A1 VAL 807 HB -0.13 0.16 0.26 -0.04 2.12 2.37 1no7A1 VAL 807 HG13 -0.28 -0.02 -0.22 -0.04 0.97 0.40 1no7A1 VAL 807 HG23 -0.04 0.04 -0.05 -0.04 0.95 0.86 1no7A1 HIS 808 H -0.07 0.44 0.08 -0.55 8.41 8.32 1no7A1 HIS 808 HA -0.16 0.00 0.30 -0.75 4.63 4.02 1no7A1 HIS 808 HB2 -0.07 0.07 0.01 -0.04 3.26 3.23 1no7A1 HIS 808 HB3 -0.27 -0.06 -0.02 -0.04 3.20 2.80 1no7A1 HIS 808 HD2 -0.02 0.08 -0.16 -0.04 6.97 6.82 1no7A1 HIS 808 HE1 0.05 -0.12 -0.08 -0.04 7.75 7.56 1no7A1 HIS 809 H 0.01 0.45 -0.62 -0.55 8.41 7.70 1no7A1 HIS 809 HA -0.32 -0.09 0.47 -0.75 4.63 3.93 1no7A1 HIS 809 HB2 -0.26 0.30 0.20 -0.04 3.26 3.46 1no7A1 HIS 809 HB3 -0.35 0.00 0.05 -0.04 3.20 2.86 1no7A1 HIS 809 HD2 -0.26 0.11 0.05 -0.04 6.97 6.83 1no7A1 HIS 809 HE1 -2.32 0.01 -0.15 -0.04 7.75 5.25 1no7A1 LYS 810 H -0.04 0.68 0.22 -0.55 8.42 8.73 1no7A1 LYS 810 HA -0.09 -0.06 0.42 -0.75 4.32 3.83 1no7A1 LYS 810 HB2 -0.01 0.12 0.23 -0.04 1.87 2.17 1no7A1 LYS 810 HB3 0.15 -0.04 0.00 -0.04 1.79 1.87 1no7A1 LYS 810 HG2 0.11 -0.08 -0.02 -0.04 1.46 1.43 1no7A1 LYS 810 HG3 -0.02 -0.02 0.16 -0.04 1.46 1.54 1no7A1 LYS 810 HD2 0.04 0.06 0.04 -0.04 1.69 1.78 1no7A1 LYS 810 HD3 0.01 -0.09 -0.05 -0.04 1.68 1.51 1no7A1 LYS 810 HE2 0.04 -0.20 0.05 -0.04 2.99 2.84 1no7A1 LYS 810 HE3 0.11 -0.09 -0.15 -0.04 2.99 2.81 1no7A1 ILE 811 H -0.11 0.61 -0.21 -0.55 8.25 7.99 1no7A1 ILE 811 HA -0.14 0.04 0.25 -0.75 4.18 3.58 1no7A1 ILE 811 HB -0.16 0.10 0.09 -0.04 1.89 1.88 1no7A1 ILE 811 HG12 -0.20 -0.01 -0.11 -0.04 1.49 1.13 1no7A1 ILE 811 HG13 -0.21 0.08 -0.32 -0.04 1.21 0.72 1no7A1 ILE 811 HG23 -0.13 -0.02 -0.17 -0.04 0.93 0.57 1no7A1 ILE 811 HD13 -0.26 -0.00 -0.17 -0.04 0.88 0.40 1no7A1 TYR 812 H -0.10 0.66 -0.17 -0.55 8.29 8.14 1no7A1 TYR 812 HA -0.17 -0.10 0.45 -0.75 4.56 3.99 1no7A1 TYR 812 HB2 -0.76 0.11 0.18 -0.04 3.06 2.55 1no7A1 TYR 812 HB3 -0.18 0.08 0.24 -0.04 2.98 3.07 1no7A1 TYR 812 HD2 -0.37 0.00 -0.10 -0.04 7.15 6.63 1no7A1 TYR 812 HE2 -0.04 0.05 -0.10 -0.04 6.85 6.73 1no7A1 TYR 813 H 0.28 0.80 0.09 -0.55 8.29 8.91 1no7A1 TYR 813 HA -0.15 -0.00 0.43 -0.75 4.56 4.08 1no7A1 TYR 813 HB2 -0.37 0.08 0.11 -0.04 3.06 2.84 1no7A1 TYR 813 HB3 -0.39 -0.00 -0.01 -0.04 2.98 2.53 1no7A1 TYR 813 HD2 -0.26 0.19 0.08 -0.04 7.15 7.12 1no7A1 TYR 813 HE2 -0.21 -0.10 0.04 -0.04 6.85 6.54 1no7A1 TYR 814 H -0.01 0.69 -0.09 -0.55 8.29 8.32 1no7A1 TYR 814 HA 0.05 0.12 0.67 -0.75 4.56 4.65 1no7A1 TYR 814 HB2 -0.25 0.16 0.02 -0.04 3.06 2.94 1no7A1 TYR 814 HB3 -0.33 -0.03 -0.01 -0.04 2.98 2.57 1no7A1 TYR 814 HD2 -0.12 0.00 -0.05 -0.04 7.15 6.94 1no7A1 TYR 814 HE2 -0.15 0.01 -0.14 -0.04 6.85 6.53 1no7A1 VAL 815 H -0.10 0.28 -0.25 -0.55 8.24 7.63 1no7A1 VAL 815 HA -0.05 0.26 1.07 -0.75 4.13 4.65 1no7A1 VAL 815 HB -0.14 0.04 0.19 -0.04 2.12 2.17 1no7A1 VAL 815 HG13 -0.09 -0.03 -0.11 -0.04 0.97 0.70 1no7A1 VAL 815 HG23 -0.22 -0.01 -0.19 -0.04 0.95 0.49 1no7A1 MET 816 H -0.21 0.32 0.22 -0.55 8.47 8.26 1no7A1 MET 816 HA -0.27 -0.03 0.35 -0.75 4.52 3.82 1no7A1 MET 816 HB2 -0.82 0.20 0.31 -0.04 2.15 1.80 1no7A1 MET 816 HB3 -0.45 -0.06 0.01 -0.04 2.03 1.50 1no7A1 MET 816 HG2 -0.12 0.05 0.02 -0.04 2.63 2.54 1no7A1 MET 816 HG3 -0.05 -0.06 -0.00 -0.04 2.56 2.41 1no7A1 MET 816 HE3 -0.10 0.01 -0.02 -0.04 2.10 1.94 1no7A1 VAL 817 H -0.42 0.77 -0.00 -0.55 8.24 8.03 1no7A1 VAL 817 HA -0.38 -0.03 0.28 -0.75 4.13 3.25 1no7A1 VAL 817 HB -0.09 0.30 0.05 -0.04 2.12 2.33 1no7A1 VAL 817 HG13 -0.12 -0.02 -0.25 -0.04 0.97 0.54 1no7A1 VAL 817 HG23 -0.50 0.02 -0.07 -0.04 0.95 0.36 1no7A1 PRO 818 HA -0.08 -0.08 0.28 -0.51 4.44 4.05 1no7A1 PRO 818 HB2 -0.10 0.10 -0.06 -0.04 2.28 2.19 1no7A1 PRO 818 HB3 -0.06 -0.01 -0.01 -0.04 2.02 1.89 1no7A1 PRO 818 HG2 0.04 0.30 -0.27 -0.04 2.03 2.06 1no7A1 PRO 818 HG3 0.10 0.01 -0.07 -0.04 2.03 2.03 1no7A1 PRO 818 HD2 -0.11 0.16 -0.86 -0.04 3.68 2.83 1no7A1 PRO 818 HD3 -0.02 0.20 -0.28 -0.04 3.65 3.51 1no7A1 ALA 819 H -0.22 0.81 -0.29 -0.55 8.40 8.15 1no7A1 ALA 819 HA -0.27 -0.01 0.24 -0.75 4.34 3.54 1no7A1 ALA 819 HB3 -0.47 0.02 -0.01 -0.04 1.41 0.91 1no7A1 PHE 820 H -0.32 0.50 -0.18 -0.55 8.34 7.78 1no7A1 PHE 820 HA -0.21 0.02 0.59 -0.75 4.62 4.26 1no7A1 PHE 820 HB2 -0.76 0.09 0.06 -0.04 3.15 2.50 1no7A1 PHE 820 HB3 -0.42 -0.03 -0.10 -0.04 3.06 2.47 1no7A1 PHE 820 HD2 -0.21 0.11 -0.06 -0.04 7.28 7.08 1no7A1 PHE 820 HE2 -0.12 -0.09 -0.04 -0.04 7.38 7.10 1no7A1 PHE 820 HZ -0.13 -0.10 -0.09 -0.04 7.32 6.95 1no7A1 SER 821 H -0.36 0.84 0.08 -0.55 8.46 8.48 1no7A1 SER 821 HA -0.19 0.12 0.45 -0.75 4.49 4.12 1no7A1 SER 821 HB2 -0.09 0.19 -0.21 -0.04 3.95 3.81 1no7A1 SER 821 HB3 -0.49 -0.08 -0.07 -0.04 3.93 3.25 1no7A1 ARG 822 H -0.15 0.64 -0.23 -0.55 8.46 8.16 1no7A1 ARG 822 HA -0.10 0.06 0.19 -0.75 4.34 3.74 1no7A1 ARG 822 HB2 -0.05 0.04 -0.21 -0.04 1.90 1.64 1no7A1 ARG 822 HB3 -0.05 0.03 0.12 -0.04 1.80 1.86 1no7A1 ARG 822 HG2 -0.09 0.05 -0.25 -0.04 1.67 1.35 1no7A1 ARG 822 HG3 -0.06 -0.07 -0.06 -0.04 1.67 1.44 1no7A1 ARG 822 HD2 -0.09 0.03 -0.09 -0.04 3.22 3.03 1no7A1 ARG 822 HD3 -0.14 0.17 -0.02 -0.04 3.22 3.19 1no7A1 GLY 823 H -0.06 0.03 -0.41 -0.55 8.43 7.44 1no7A1 GLY 823 HA2 -0.00 0.12 0.32 -0.51 4.01 3.93 1no7A1 GLY 823 HA3 -0.03 0.07 0.37 -0.51 4.01 3.90 1no7A1 ARG 824 H -0.04 0.59 -0.48 -0.55 8.46 7.98 1no7A1 ARG 824 HA -0.08 -0.14 0.55 -0.75 4.34 3.92 1no7A1 ARG 824 HB2 -0.01 0.12 0.25 -0.04 1.90 2.22 1no7A1 ARG 824 HB3 -0.02 -0.11 0.13 -0.04 1.80 1.76 1no7A1 ARG 824 HG2 -0.03 -0.11 0.07 -0.04 1.67 1.55 1no7A1 ARG 824 HG3 -0.03 0.23 0.10 -0.04 1.67 1.93 1no7A1 ARG 824 HD2 -0.00 -0.10 0.05 -0.04 3.22 3.13 1no7A1 ARG 824 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 1no7A1 CYS 825 H -0.12 0.27 0.40 -0.55 8.50 8.50 1no7A1 CYS 825 HA 0.06 0.26 0.39 -0.75 4.58 4.54 1no7A1 CYS 825 HB2 0.16 -0.07 0.07 -0.04 2.97 3.09 1no7A1 CYS 825 HB3 0.09 0.36 -0.00 -0.04 2.97 3.37 1no7A1 CYS 826 H 0.23 0.72 0.11 -0.55 8.50 9.02 1no7A1 CYS 826 HA 0.17 -0.01 0.48 -0.75 4.58 4.46 1no7A1 CYS 826 HB2 0.07 -0.09 -0.20 -0.04 2.97 2.71 1no7A1 CYS 826 HB3 0.31 -0.03 -0.30 -0.04 2.97 2.92 1no7A1 THR 827 H 0.14 0.20 0.07 -0.55 8.28 8.13 1no7A1 THR 827 HA -0.05 0.09 0.50 -0.75 4.39 4.17 1no7A1 THR 827 HB -0.05 0.02 -0.05 -0.04 4.32 4.19 1no7A1 THR 827 HG23 -0.07 0.00 -0.00 -0.04 1.22 1.11 1no7A1 ALA 828 H -0.08 0.54 0.33 -0.55 8.40 8.64 1no7A1 ALA 828 HA -0.03 0.09 0.73 -0.75 4.34 4.37 1no7A1 ALA 828 HB3 -0.11 0.03 -0.29 -0.04 1.41 1.00 1no7A1 GLY 829 H -0.41 0.57 0.22 -0.55 8.43 8.27 1no7A1 GLY 829 HA2 -0.15 0.09 0.78 -0.51 4.01 4.22 1no7A1 GLY 829 HA3 -0.52 0.03 0.31 -0.51 4.01 3.32 1no7A1 VAL 830 H 0.09 0.24 0.27 -0.55 8.24 8.29 1no7A1 VAL 830 HA 0.03 0.22 0.98 -0.75 4.13 4.61 1no7A1 VAL 830 HB -0.59 0.01 0.03 -0.04 2.12 1.52 1no7A1 VAL 830 HG13 -0.48 -0.02 -0.25 -0.04 0.97 0.17 1no7A1 VAL 830 HG23 0.23 0.01 -0.19 -0.04 0.95 0.96 1no7A1 ARG 831 H -0.06 0.91 0.28 -0.55 8.46 9.04 1no7A1 ARG 831 HA 0.30 0.10 0.82 -0.75 4.34 4.80 1no7A1 ARG 831 HB2 -0.00 0.04 0.36 -0.04 1.90 2.25 1no7A1 ARG 831 HB3 0.10 -0.15 0.20 -0.04 1.80 1.90 1no7A1 ARG 831 HG2 0.30 -0.08 -0.05 -0.04 1.67 1.81 1no7A1 ARG 831 HG3 0.33 0.06 -0.14 -0.04 1.67 1.89 1no7A1 ARG 831 HD2 0.14 0.05 -0.12 -0.04 3.22 3.25 1no7A1 ARG 831 HD3 0.02 0.24 -0.15 -0.04 3.22 3.29 1no7A1 PHE 832 H 0.53 0.39 -0.06 -0.55 8.34 8.65 1no7A1 PHE 832 HA -0.02 -0.04 0.25 -0.75 4.62 4.05 1no7A1 PHE 832 HB2 0.12 0.18 0.25 -0.04 3.15 3.66 1no7A1 PHE 832 HB3 -0.05 0.01 0.12 -0.04 3.06 3.10 1no7A1 PHE 832 HD2 -0.12 0.03 0.07 -0.04 7.28 7.22 1no7A1 PHE 832 HE2 0.12 0.10 0.01 -0.04 7.38 7.56 1no7A1 PHE 832 HZ 0.47 0.00 -0.12 -0.04 7.32 7.63 1no7A1 ASP 833 H 0.56 0.10 -0.22 -0.55 8.40 8.30 1no7A1 ASP 833 HA -0.19 0.06 0.40 -0.75 4.63 4.15 1no7A1 ASP 833 HB2 -0.26 0.05 0.02 -0.04 2.71 2.47 1no7A1 ASP 833 HB3 -0.85 -0.01 0.09 -0.04 2.70 1.89 1no7A1 ARG 834 H 0.01 0.11 -0.01 -0.55 8.46 8.02 1no7A1 ARG 834 HA -0.10 -0.03 0.31 -0.75 4.34 3.77 1no7A1 ARG 834 HB2 -0.11 0.17 0.22 -0.04 1.90 2.13 1no7A1 ARG 834 HB3 -0.46 -0.04 -0.03 -0.04 1.80 1.24 1no7A1 ARG 834 HG2 -0.08 -0.15 0.12 -0.04 1.67 1.51 1no7A1 ARG 834 HG3 -0.10 0.14 0.15 -0.04 1.67 1.82 1no7A1 ARG 834 HD2 -0.30 0.16 0.03 -0.04 3.22 3.07 1no7A1 ARG 834 HD3 -0.23 -0.11 0.05 -0.04 3.22 2.89 1no7A1 VAL 835 H 0.04 0.38 -0.52 -0.55 8.24 7.59 1no7A1 VAL 835 HA 0.34 -0.04 0.28 -0.75 4.13 3.96 1no7A1 VAL 835 HB -0.20 -0.03 0.13 -0.04 2.12 1.98 1no7A1 VAL 835 HG13 -0.12 -0.02 -0.14 -0.04 0.97 0.66 1no7A1 VAL 835 HG23 -0.26 0.06 -0.22 -0.04 0.95 0.49 1no7A1 TYR 836 H 0.02 0.49 0.18 -0.55 8.29 8.42 1no7A1 TYR 836 HA 0.11 -0.08 0.35 -0.75 4.56 4.19 1no7A1 TYR 836 HB2 0.26 0.18 0.20 -0.04 3.06 3.65 1no7A1 TYR 836 HB3 0.15 -0.06 -0.02 -0.04 2.98 3.02 1no7A1 TYR 836 HD2 0.33 -0.06 0.00 -0.04 7.15 7.39 1no7A1 TYR 836 HE2 0.05 -0.00 0.06 -0.04 6.85 6.91 1no7A1 ALA 837 H 0.15 0.76 -0.48 -0.55 8.40 8.29 1no7A1 ALA 837 HA 0.07 -0.02 0.32 -0.75 4.34 3.95 1no7A1 ALA 837 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 1no7A1 THR 838 H 0.10 0.27 0.11 -0.55 8.28 8.22 1no7A1 THR 838 HA 0.08 0.03 0.27 -0.75 4.39 4.01 1no7A1 THR 838 HB 0.14 -0.01 0.06 -0.04 4.32 4.47 1no7A1 THR 838 HG23 0.20 0.11 0.15 -0.04 1.22 1.63 1no7A1 LEU 839 H 0.14 0.48 -1.11 -0.55 8.37 7.33 1no7A1 LEU 839 HA 0.10 -0.10 0.47 -0.75 4.35 4.07 1no7A1 LEU 839 HB2 0.17 0.21 -0.23 -0.04 1.64 1.75 1no7A1 LEU 839 HB3 0.18 0.02 -0.00 -0.04 1.64 1.80 1no7A1 LEU 839 HG 0.05 -0.09 -0.17 -0.04 1.64 1.39 1no7A1 LEU 839 HD13 0.16 -0.01 -0.18 -0.04 0.93 0.87 1no7A1 LEU 839 HD23 0.12 -0.03 -0.06 -0.04 0.89 0.88 1no7A1 GLN 840 H 0.11 0.82 0.24 -0.55 8.47 9.10 1no7A1 GLN 840 HA 0.05 0.01 0.64 -0.75 4.36 4.31 1no7A1 GLN 840 HB2 0.01 -0.10 0.21 -0.04 2.15 2.23 1no7A1 GLN 840 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 1no7A1 GLN 840 HG2 0.09 0.73 0.30 -0.04 2.40 3.48 1no7A1 GLN 840 HG3 0.03 -0.08 0.10 -0.04 2.39 2.40 1no7A1 GLN 840 HE21 -0.05 -0.06 -0.02 -0.04 6.97 6.80 1no7A1 GLN 840 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1no7A1 ASN 841 H 0.07 0.39 -0.97 -0.55 8.53 7.47 1no7A1 ASN 841 HA 0.03 0.11 0.69 -0.75 4.76 4.83 1no7A1 ASN 841 HB2 0.04 -0.00 -0.12 -0.04 2.88 2.76 1no7A1 ASN 841 HB3 0.06 0.03 -0.12 -0.04 2.79 2.72 1no7A1 ASN 841 HD21 0.03 -0.00 0.01 -0.04 7.03 7.02 1no7A1 ASN 841 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 1no7A1 MET 842 H 0.03 0.13 -0.12 -0.55 8.47 7.96 1no7A1 MET 842 HA 0.05 0.11 0.96 -0.75 4.52 4.88 1no7A1 MET 842 HB2 0.02 -0.10 0.06 -0.04 2.15 2.09 1no7A1 MET 842 HB3 0.05 0.11 0.01 -0.04 2.03 2.17 1no7A1 MET 842 HG2 0.01 0.00 -0.09 -0.04 2.63 2.51 1no7A1 MET 842 HG3 -0.00 -0.07 -0.27 -0.04 2.56 2.18 1no7A1 MET 842 HE3 0.01 0.01 -0.06 -0.04 2.10 2.02 1no7A1 VAL 843 H 0.01 0.16 0.03 -0.55 8.24 7.89 1no7A1 VAL 843 HA 0.00 0.13 0.75 -0.75 4.13 4.27 1no7A1 VAL 843 HB 0.02 -0.03 0.13 -0.04 2.12 2.19 1no7A1 VAL 843 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 1no7A1 VAL 843 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 1no7A1 VAL 844 H -0.01 0.20 -0.05 -0.55 8.24 7.83 1no7A1 VAL 844 HA -0.03 0.22 0.96 -0.75 4.13 4.54 1no7A1 VAL 844 HB -0.03 -0.03 0.09 -0.04 2.12 2.11 1no7A1 VAL 844 HG13 -0.05 0.02 -0.10 -0.04 0.97 0.80 1no7A1 VAL 844 HG23 -0.04 -0.02 -0.13 -0.04 0.95 0.72 1no7A1 PRO 845 HA -0.01 -0.02 0.38 -0.51 4.44 4.28 1no7A1 PRO 845 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.25 1no7A1 PRO 845 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 1no7A1 PRO 845 HG2 -0.03 0.17 0.04 -0.04 2.03 2.17 1no7A1 PRO 845 HG3 0.00 -0.05 -0.26 -0.04 2.03 1.68 1no7A1 PRO 845 HD2 -0.02 0.01 0.18 -0.04 3.68 3.80 1no7A1 PRO 845 HD3 0.00 0.21 -0.03 -0.04 3.65 3.79 1no7A1 GLU 846 H -0.02 0.06 0.13 -0.55 8.60 8.23 1no7A1 GLU 846 HA -0.02 0.02 0.40 -0.75 4.29 3.93 1no7A1 GLU 846 HB2 -0.02 0.00 0.12 -0.04 2.09 2.15 1no7A1 GLU 846 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 1no7A1 GLU 846 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.21 1no7A1 GLU 846 HG3 -0.02 0.15 -0.22 -0.04 2.34 2.20 1no7A1 ILE 847 H -0.03 0.08 0.12 -0.55 8.25 7.87 1no7A1 ILE 847 HA -0.04 0.05 0.37 -0.75 4.18 3.81 1no7A1 ILE 847 HB -0.04 -0.00 0.06 -0.04 1.89 1.87 1no7A1 ILE 847 HG12 -0.03 -0.07 -0.17 -0.04 1.49 1.18 1no7A1 ILE 847 HG13 -0.03 0.11 -0.47 -0.04 1.21 0.78 1no7A1 ILE 847 HG23 -0.03 -0.02 0.05 -0.04 0.93 0.89 1no7A1 ILE 847 HD13 -0.04 -0.04 -0.41 -0.04 0.88 0.35 1no7A1 ALA 848 H -0.03 0.10 0.13 -0.55 8.40 8.05 1no7A1 ALA 848 HA -0.02 0.09 0.33 -0.75 4.34 3.99 1no7A1 ALA 848 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1no7A1 PRO 849 HA -0.02 -0.00 0.43 -0.51 4.44 4.34 1no7A1 PRO 849 HB2 -0.01 -0.01 0.13 -0.04 2.28 2.34 1no7A1 PRO 849 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 1no7A1 PRO 849 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.05 1no7A1 PRO 849 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1no7A1 PRO 849 HD2 -0.02 0.03 0.16 -0.04 3.68 3.82 1no7A1 PRO 849 HD3 -0.02 0.23 0.09 -0.04 3.65 3.91 1no7A1 GLY 850 H -0.02 0.15 0.15 -0.55 8.43 8.17 1no7A1 GLY 850 HA2 -0.01 -0.04 0.37 -0.51 4.01 3.82 1no7A1 GLY 850 HA3 -0.01 0.13 0.72 -0.51 4.01 4.33 1no7A1 GLU 851 H -0.02 0.68 -0.36 -0.55 8.60 8.35 1no7A1 GLU 851 HA -0.02 0.03 0.57 -0.75 4.29 4.12 1no7A1 GLU 851 HB2 -0.02 0.16 0.02 -0.04 2.09 2.21 1no7A1 GLU 851 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.95 1no7A1 GLU 851 HG2 -0.02 0.08 -0.20 -0.04 2.34 2.17 1no7A1 GLU 851 HG3 -0.02 -0.08 -0.03 -0.04 2.34 2.17 1no7A1 GLU 852 H -0.02 0.09 0.13 -0.55 8.60 8.25 1no7A1 GLU 852 HA -0.02 0.14 0.74 -0.75 4.29 4.39 1no7A1 GLU 852 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 1no7A1 GLU 852 HB3 -0.02 0.02 0.06 -0.04 1.99 2.00 1no7A1 GLU 852 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.28 1no7A1 GLU 852 HG3 -0.02 0.01 -0.04 -0.04 2.34 2.25 1no7A1 CYS 853 H -0.03 0.09 0.10 -0.55 8.50 8.10 1no7A1 CYS 853 HA -0.06 0.09 0.35 -0.75 4.58 4.21 1no7A1 CYS 853 HB2 -0.05 -0.00 0.12 -0.04 2.97 2.99 1no7A1 CYS 853 HB3 -0.05 -0.04 0.09 -0.04 2.97 2.93 1no7A1 PRO 854 HA -0.01 -0.04 0.39 -0.51 4.44 4.27 1no7A1 PRO 854 HB2 -0.26 -0.03 -0.03 -0.04 2.28 1.92 1no7A1 PRO 854 HB3 -0.00 -0.02 -0.07 -0.04 2.02 1.88 1no7A1 PRO 854 HG2 -0.11 0.35 -0.13 -0.04 2.03 2.10 1no7A1 PRO 854 HG3 -0.06 0.02 -0.03 -0.04 2.03 1.92 1no7A1 PRO 854 HD2 -0.15 0.01 0.16 -0.04 3.68 3.65 1no7A1 PRO 854 HD3 -0.08 0.10 0.20 -0.04 3.65 3.83 1no7A1 SER 855 H 0.03 0.04 0.22 -0.55 8.46 8.21 1no7A1 SER 855 HA 0.04 0.17 0.76 -0.75 4.49 4.70 1no7A1 SER 855 HB2 0.03 0.02 0.05 -0.04 3.95 4.02 1no7A1 SER 855 HB3 0.01 0.08 0.09 -0.04 3.93 4.07 1no7A1 ASP 856 H 0.10 0.01 0.14 -0.55 8.40 8.10 1no7A1 ASP 856 HA 0.06 0.34 0.91 -0.75 4.63 5.19 1no7A1 ASP 856 HB2 0.03 0.12 0.04 -0.04 2.71 2.87 1no7A1 ASP 856 HB3 0.04 -0.05 0.18 -0.04 2.70 2.83 1no7A1 PRO 857 HA -0.20 0.15 0.44 -0.51 4.44 4.33 1no7A1 PRO 857 HB2 -0.36 0.27 -0.22 -0.04 2.28 1.93 1no7A1 PRO 857 HB3 -1.87 -0.07 -0.16 -0.04 2.02 -0.11 1no7A1 PRO 857 HG2 -0.15 0.08 -0.13 -0.04 2.03 1.79 1no7A1 PRO 857 HG3 -0.24 0.07 -0.06 -0.04 2.03 1.77 1no7A1 PRO 857 HD2 -0.07 0.08 0.20 -0.04 3.68 3.85 1no7A1 PRO 857 HD3 -0.15 0.30 0.09 -0.04 3.65 3.84 1no7A1 VAL 858 H -0.00 -0.02 -0.26 -0.55 8.24 7.42 1no7A1 VAL 858 HA 0.02 0.26 0.77 -0.75 4.13 4.42 1no7A1 VAL 858 HB 0.03 -0.06 -0.05 -0.04 2.12 1.99 1no7A1 VAL 858 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 1no7A1 VAL 858 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 1no7A1 THR 859 H 0.07 -0.03 -0.25 -0.55 8.28 7.51 1no7A1 THR 859 HA 0.07 0.27 0.91 -0.75 4.39 4.89 1no7A1 THR 859 HB 0.01 -0.17 0.17 -0.04 4.32 4.29 1no7A1 THR 859 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.08 1no7A1 ASP 860 H -0.00 0.07 0.14 -0.55 8.40 8.06 1no7A1 ASP 860 HA -0.09 0.10 0.43 -0.75 4.63 4.32 1no7A1 ASP 860 HB2 0.01 -0.04 0.22 -0.04 2.71 2.86 1no7A1 ASP 860 HB3 0.05 0.11 0.23 -0.04 2.70 3.05 1no7A1 PRO 861 HA -0.76 0.10 0.44 -0.51 4.44 3.71 1no7A1 PRO 861 HB2 -0.12 0.02 0.10 -0.04 2.28 2.24 1no7A1 PRO 861 HB3 -0.31 0.06 0.14 -0.04 2.02 1.86 1no7A1 PRO 861 HG2 -0.10 -0.00 -0.01 -0.04 2.03 1.88 1no7A1 PRO 861 HG3 -0.10 0.03 0.07 -0.04 2.03 1.98 1no7A1 PRO 861 HD2 -0.12 -0.04 0.22 -0.04 3.68 3.71 1no7A1 PRO 861 HD3 -0.21 0.31 0.22 -0.04 3.65 3.93 1no7A1 ALA 862 H -0.07 -0.03 -0.77 -0.55 8.40 6.98 1no7A1 ALA 862 HA -0.02 0.23 0.73 -0.75 4.34 4.53 1no7A1 ALA 862 HB3 -0.03 -0.00 -0.01 -0.04 1.41 1.33 1no7A1 HIS 863 H 0.08 0.43 -0.19 -0.55 8.41 8.19 1no7A1 HIS 863 HA -0.02 0.11 0.60 -0.75 4.63 4.56 1no7A1 HIS 863 HB2 -0.00 0.02 -0.04 -0.04 3.26 3.19 1no7A1 HIS 863 HB3 0.06 0.04 0.05 -0.04 3.20 3.30 1no7A1 HIS 863 HD2 0.00 -0.18 -1.09 -0.04 6.97 5.66 1no7A1 HIS 863 HE1 -0.04 0.23 -0.21 -0.04 7.75 7.69 1no7A1 PRO 864 HA 0.05 0.17 0.35 -0.51 4.44 4.50 1no7A1 PRO 864 HB2 -0.02 0.00 0.02 -0.04 2.28 2.25 1no7A1 PRO 864 HB3 -0.03 0.02 0.22 -0.04 2.02 2.19 1no7A1 PRO 864 HG2 0.04 0.13 -0.03 -0.04 2.03 2.14 1no7A1 PRO 864 HG3 -0.12 -0.07 -0.03 -0.04 2.03 1.76 1no7A1 PRO 864 HD2 -0.66 0.02 0.19 -0.04 3.68 3.18 1no7A1 PRO 864 HD3 -0.17 0.18 0.29 -0.04 3.65 3.91 1no7A1 LEU 865 H 0.58 -0.03 -0.64 -0.55 8.37 7.73 1no7A1 LEU 865 HA 0.02 0.24 0.84 -0.75 4.35 4.70 1no7A1 LEU 865 HB2 -0.03 -0.08 -0.03 -0.04 1.64 1.46 1no7A1 LEU 865 HB3 -0.04 0.03 0.11 -0.04 1.64 1.70 1no7A1 LEU 865 HG 0.10 0.06 -0.03 -0.04 1.64 1.73 1no7A1 LEU 865 HD13 -0.00 0.00 -0.21 -0.04 0.93 0.68 1no7A1 LEU 865 HD23 0.00 0.08 0.02 -0.04 0.89 0.95 1no7A1 HIS 866 H 0.15 0.65 -0.12 -0.55 8.41 8.54 1no7A1 HIS 866 HA -0.08 0.50 0.69 -0.75 4.63 4.99 1no7A1 HIS 866 HB2 0.02 0.00 0.06 -0.04 3.26 3.30 1no7A1 HIS 866 HB3 0.00 -0.03 0.04 -0.04 3.20 3.17 1no7A1 HIS 866 HD2 -0.03 -0.06 -0.71 -0.04 6.97 6.13 1no7A1 HIS 866 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.64 1no7A1 PRO 867 HA -0.28 0.06 0.33 -0.51 4.44 4.05 1no7A1 PRO 867 HB2 -0.20 0.02 -0.01 -0.04 2.28 2.05 1no7A1 PRO 867 HB3 -0.24 0.05 0.11 -0.04 2.02 1.89 1no7A1 PRO 867 HG2 -0.74 -0.07 0.08 -0.04 2.03 1.26 1no7A1 PRO 867 HG3 -0.35 0.06 0.10 -0.04 2.03 1.80 1no7A1 PRO 867 HD2 -1.12 0.17 0.25 -0.04 3.68 2.94 1no7A1 PRO 867 HD3 -0.36 0.19 0.24 -0.04 3.65 3.68 1no7A1 ALA 868 H -0.15 0.10 -0.29 -0.55 8.40 7.51 1no7A1 ALA 868 HA 0.02 0.00 0.28 -0.75 4.34 3.89 1no7A1 ALA 868 HB3 0.22 0.00 0.03 -0.04 1.41 1.62 1no7A1 ASN 869 H 0.05 0.53 -0.39 -0.55 8.53 8.17 1no7A1 ASN 869 HA 0.02 0.07 0.66 -0.75 4.76 4.76 1no7A1 ASN 869 HB2 0.05 0.16 -0.05 -0.04 2.88 3.00 1no7A1 ASN 869 HB3 0.03 -0.03 0.07 -0.04 2.79 2.81 1no7A1 ASN 869 HD21 0.06 0.28 -0.12 -0.04 7.03 7.20 1no7A1 ASN 869 HD22 0.14 0.03 -0.11 -0.04 7.74 7.76 1no7A1 LEU 870 H -0.06 0.44 -0.18 -0.55 8.37 8.02 1no7A1 LEU 870 HA -0.02 -0.02 0.32 -0.75 4.35 3.88 1no7A1 LEU 870 HB2 -0.12 0.06 0.17 -0.04 1.64 1.70 1no7A1 LEU 870 HB3 -0.08 -0.10 -0.02 -0.04 1.64 1.40 1no7A1 LEU 870 HG -0.18 0.10 -0.26 -0.04 1.64 1.26 1no7A1 LEU 870 HD13 -0.69 -0.01 -0.06 -0.04 0.93 0.14 1no7A1 LEU 870 HD23 -0.05 0.01 -0.20 -0.04 0.89 0.61 1no7A1 VAL 871 H 0.01 0.32 0.36 -0.55 8.24 8.37 1no7A1 VAL 871 HA 0.00 0.05 0.46 -0.75 4.13 3.89 1no7A1 VAL 871 HB 0.02 -0.06 0.04 -0.04 2.12 2.08 1no7A1 VAL 871 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 1no7A1 VAL 871 HG23 0.01 0.07 0.07 -0.04 0.95 1.06 1no7A1 ALA 872 H 0.01 0.11 0.18 -0.55 8.40 8.15 1no7A1 ALA 872 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 1no7A1 ALA 872 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1no7A1 ASN 873 H 0.03 0.07 0.20 -0.55 8.53 8.28 1no7A1 ASN 873 HA 0.05 -0.04 0.34 -0.75 4.76 4.35 1no7A1 ASN 873 HB2 0.02 0.24 -0.10 -0.04 2.88 3.00 1no7A1 ASN 873 HB3 0.03 0.00 0.25 -0.04 2.79 3.03 1no7A1 ASN 873 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1no7A1 ASN 873 HD22 0.01 0.04 -0.20 -0.04 7.74 7.55 1no7A1 THR 874 H 0.05 0.11 0.01 -0.55 8.28 7.90 1no7A1 THR 874 HA 0.06 0.37 1.03 -0.75 4.39 5.09 1no7A1 THR 874 HB 0.04 0.21 0.15 -0.04 4.32 4.68 1no7A1 THR 874 HG23 0.05 -0.17 0.09 -0.04 1.22 1.15 1no7A1 VAL 875 H 0.09 0.56 0.20 -0.55 8.24 8.54 1no7A1 VAL 875 HA 0.11 -0.06 0.32 -0.75 4.13 3.74 1no7A1 VAL 875 HB 0.14 0.07 0.19 -0.04 2.12 2.48 1no7A1 VAL 875 HG13 0.10 0.11 0.00 -0.04 0.97 1.15 1no7A1 VAL 875 HG23 0.42 -0.03 -0.13 -0.04 0.95 1.17 1no7A1 ASN 876 H 0.10 0.09 -0.54 -0.55 8.53 7.64 1no7A1 ASN 876 HA 0.13 0.05 0.36 -0.75 4.76 4.55 1no7A1 ASN 876 HB2 0.05 -0.02 0.07 -0.04 2.88 2.94 1no7A1 ASN 876 HB3 0.04 0.16 -0.01 -0.04 2.79 2.94 1no7A1 ASN 876 HD21 0.01 0.21 0.23 -0.04 7.03 7.44 1no7A1 ASN 876 HD22 0.02 0.25 0.12 -0.04 7.74 8.08 1no7A1 ALA 877 H 0.08 0.45 -0.06 -0.55 8.40 8.33 1no7A1 ALA 877 HA 0.08 0.06 0.32 -0.75 4.34 4.05 1no7A1 ALA 877 HB3 0.05 0.04 0.10 -0.04 1.41 1.55 1no7A1 MET 878 H 0.07 0.28 -0.14 -0.55 8.47 8.13 1no7A1 MET 878 HA -0.04 -0.01 0.34 -0.75 4.52 4.05 1no7A1 MET 878 HB2 -0.02 0.12 0.10 -0.04 2.15 2.31 1no7A1 MET 878 HB3 -0.20 -0.04 -0.00 -0.04 2.03 1.75 1no7A1 MET 878 HG2 -0.13 -0.11 0.01 -0.04 2.63 2.35 1no7A1 MET 878 HG3 -0.05 0.02 -0.01 -0.04 2.56 2.48 1no7A1 MET 878 HE3 -0.02 0.02 -0.14 -0.04 2.10 1.92 1no7A1 PHE 879 H 0.27 0.53 -0.10 -0.55 8.34 8.49 1no7A1 PHE 879 HA -0.00 -0.12 0.26 -0.75 4.62 4.00 1no7A1 PHE 879 HB2 0.06 0.19 0.09 -0.04 3.15 3.45 1no7A1 PHE 879 HB3 0.06 0.07 -0.06 -0.04 3.06 3.09 1no7A1 PHE 879 HD2 0.07 0.26 -0.03 -0.04 7.28 7.54 1no7A1 PHE 879 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.32 1no7A1 PHE 879 HZ 0.06 -0.01 -0.09 -0.04 7.32 7.24 1no7A1 HIS 880 H 0.24 0.41 -0.55 -0.55 8.41 7.97 1no7A1 HIS 880 HA 0.04 0.07 0.50 -0.75 4.63 4.49 1no7A1 HIS 880 HB2 0.04 0.06 0.12 -0.04 3.26 3.44 1no7A1 HIS 880 HB3 0.01 0.13 0.22 -0.04 3.20 3.51 1no7A1 HIS 880 HD2 -0.02 0.04 0.05 -0.04 6.97 7.00 1no7A1 HIS 880 HE1 -0.03 -0.05 -0.01 -0.04 7.75 7.61 1no7A1 ASN 881 H 0.02 0.50 0.16 -0.55 8.53 8.66 1no7A1 ASN 881 HA -0.18 0.03 0.46 -0.75 4.76 4.32 1no7A1 ASN 881 HB2 -0.10 -0.03 0.17 -0.04 2.88 2.88 1no7A1 ASN 881 HB3 -0.12 -0.04 0.06 -0.04 2.79 2.65 1no7A1 ASN 881 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 1no7A1 ASN 881 HD22 -0.05 0.03 0.04 -0.04 7.74 7.71 1no7A1 GLY 882 H -0.12 0.52 -0.17 -0.55 8.43 8.11 1no7A1 GLY 882 HA2 -0.21 0.11 0.43 -0.51 4.01 3.83 1no7A1 GLY 882 HA3 -0.27 -0.17 0.30 -0.51 4.01 3.36 1no7A1 ARG 883 H -0.13 0.48 -0.78 -0.55 8.46 7.47 1no7A1 ARG 883 HA -0.09 0.05 0.32 -0.75 4.34 3.87 1no7A1 ARG 883 HB2 -0.02 0.18 0.12 -0.04 1.90 2.13 1no7A1 ARG 883 HB3 -0.03 -0.10 0.20 -0.04 1.80 1.83 1no7A1 ARG 883 HG2 -0.09 0.11 -0.22 -0.04 1.67 1.43 1no7A1 ARG 883 HG3 -0.06 -0.07 -0.03 -0.04 1.67 1.48 1no7A1 ARG 883 HD2 -0.10 -0.06 0.06 -0.04 3.22 3.08 1no7A1 ARG 883 HD3 -0.19 0.18 0.08 -0.04 3.22 3.25 1no7A1 VAL 884 H 0.04 0.56 -0.15 -0.55 8.24 8.14 1no7A1 VAL 884 HA 0.15 0.11 0.68 -0.75 4.13 4.31 1no7A1 VAL 884 HB 0.27 0.03 0.11 -0.04 2.12 2.49 1no7A1 VAL 884 HG13 0.44 -0.05 -0.21 -0.04 0.97 1.11 1no7A1 VAL 884 HG23 -0.06 -0.03 -0.11 -0.04 0.95 0.71 1no7A1 VAL 885 H 0.17 0.15 0.05 -0.55 8.24 8.06 1no7A1 VAL 885 HA 0.09 0.22 0.96 -0.75 4.13 4.65 1no7A1 VAL 885 HB 0.09 -0.01 0.15 -0.04 2.12 2.31 1no7A1 VAL 885 HG13 0.06 -0.03 -0.14 -0.04 0.97 0.82 1no7A1 VAL 885 HG23 0.05 0.03 -0.22 -0.04 0.95 0.77 1no7A1 VAL 886 H 0.03 0.31 -0.01 -0.55 8.24 8.03 1no7A1 VAL 886 HA 0.03 0.15 0.95 -0.75 4.13 4.50 1no7A1 VAL 886 HB -0.54 0.02 0.01 -0.04 2.12 1.57 1no7A1 VAL 886 HG13 -0.16 0.04 -0.17 -0.04 0.97 0.63 1no7A1 VAL 886 HG23 0.27 -0.01 -0.24 -0.04 0.95 0.92 1no7A1 ASP 887 H -0.01 0.10 0.09 -0.55 8.40 8.04 1no7A1 ASP 887 HA -0.13 0.16 0.48 -0.75 4.63 4.38 1no7A1 ASP 887 HB2 -0.18 0.07 0.16 -0.04 2.71 2.72 1no7A1 ASP 887 HB3 -0.02 0.11 0.10 -0.04 2.70 2.86 1no7A1 GLY 888 H -0.27 0.22 0.16 -0.55 8.43 7.99 1no7A1 GLY 888 HA2 -0.12 0.09 0.34 -0.51 4.01 3.81 1no7A1 GLY 888 HA3 -0.13 0.12 0.36 -0.51 4.01 3.85 1no7A1 PRO 889 HA -0.06 0.09 0.38 -0.51 4.44 4.34 1no7A1 PRO 889 HB2 -0.06 -0.00 -0.00 -0.04 2.28 2.18 1no7A1 PRO 889 HB3 -0.05 0.06 0.04 -0.04 2.02 2.03 1no7A1 PRO 889 HG2 -0.06 0.07 0.04 -0.04 2.03 2.03 1no7A1 PRO 889 HG3 -0.06 0.07 0.06 -0.04 2.03 2.06 1no7A1 PRO 889 HD2 -0.09 0.05 -0.05 -0.04 3.68 3.55 1no7A1 PRO 889 HD3 -0.11 0.12 0.16 -0.04 3.65 3.78 1no7A1 ALA 890 H -0.07 0.12 -0.35 -0.55 8.40 7.55 1no7A1 ALA 890 HA -0.06 -0.03 0.31 -0.75 4.34 3.81 1no7A1 ALA 890 HB3 -0.05 0.06 -0.00 -0.04 1.41 1.37 1no7A1 MET 891 H -0.10 0.52 -0.17 -0.55 8.47 8.17 1no7A1 MET 891 HA -0.06 -0.02 0.29 -0.75 4.52 3.97 1no7A1 MET 891 HB2 -0.18 0.12 -0.00 -0.04 2.15 2.05 1no7A1 MET 891 HB3 -0.09 0.10 0.05 -0.04 2.03 2.05 1no7A1 MET 891 HG2 -0.05 -0.05 -0.12 -0.04 2.63 2.37 1no7A1 MET 891 HG3 -0.11 -0.03 -0.02 -0.04 2.56 2.36 1no7A1 MET 891 HE3 -0.28 -0.02 -0.25 -0.04 2.10 1.51 1no7A1 LEU 892 H -0.05 0.48 -0.27 -0.55 8.37 7.98 1no7A1 LEU 892 HA -0.02 0.04 0.39 -0.75 4.35 4.00 1no7A1 LEU 892 HB2 -0.04 0.10 0.15 -0.04 1.64 1.81 1no7A1 LEU 892 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.48 1no7A1 LEU 892 HG -0.04 -0.04 -0.03 -0.04 1.64 1.49 1no7A1 LEU 892 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 1no7A1 LEU 892 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.67 1no7A1 THR 893 H -0.04 0.58 -0.15 -0.55 8.28 8.12 1no7A1 THR 893 HA -0.04 -0.02 0.33 -0.75 4.39 3.91 1no7A1 THR 893 HB -0.06 -0.11 -0.04 -0.04 4.32 4.07 1no7A1 THR 893 HG23 -0.07 0.00 0.03 -0.04 1.22 1.14 1no7A1 LEU 894 H -0.00 0.44 -0.68 -0.55 8.37 7.57 1no7A1 LEU 894 HA 0.02 -0.05 0.32 -0.75 4.35 3.89 1no7A1 LEU 894 HB2 0.03 0.14 0.03 -0.04 1.64 1.81 1no7A1 LEU 894 HB3 0.05 -0.04 0.06 -0.04 1.64 1.67 1no7A1 LEU 894 HG 0.07 0.11 0.05 -0.04 1.64 1.83 1no7A1 LEU 894 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 1no7A1 LEU 894 HD23 0.09 -0.04 -0.05 -0.04 0.89 0.85 1no7A1 GLN 895 H -0.02 0.42 -0.68 -0.55 8.47 7.65 1no7A1 GLN 895 HA -0.05 0.07 0.45 -0.75 4.36 4.08 1no7A1 GLN 895 HB2 -0.02 -0.03 0.03 -0.04 2.15 2.09 1no7A1 GLN 895 HB3 -0.04 -0.06 0.07 -0.04 2.02 1.95 1no7A1 GLN 895 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.34 1no7A1 GLN 895 HG3 -0.02 0.54 0.14 -0.04 2.39 3.01 1no7A1 GLN 895 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.84 1no7A1 GLN 895 HE22 -0.02 0.03 -0.06 -0.04 7.69 7.60 1no7A1 VAL 896 H -0.02 0.63 -0.09 -0.55 8.24 8.21 1no7A1 VAL 896 HA 0.09 0.01 0.34 -0.75 4.13 3.81 1no7A1 VAL 896 HB -0.02 0.01 0.07 -0.04 2.12 2.14 1no7A1 VAL 896 HG13 -0.03 -0.03 -0.05 -0.04 0.97 0.82 1no7A1 VAL 896 HG23 -0.04 0.12 0.13 -0.04 0.95 1.13 1no7A1 LEU 897 H -0.03 0.23 -0.24 -0.55 8.37 7.79 1no7A1 LEU 897 HA -0.03 0.10 0.25 -0.75 4.35 3.91 1no7A1 LEU 897 HB2 -0.13 0.08 -0.01 -0.04 1.64 1.54 1no7A1 LEU 897 HB3 -0.23 0.00 0.04 -0.04 1.64 1.41 1no7A1 LEU 897 HG 0.03 0.14 0.11 -0.04 1.64 1.88 1no7A1 LEU 897 HD13 0.27 -0.00 0.01 -0.04 0.93 1.16 1no7A1 LEU 897 HD23 0.09 -0.03 -0.02 -0.04 0.89 0.89 1no7A1 ALA 898 H -0.17 0.32 -0.48 -0.55 8.40 7.52 1no7A1 ALA 898 HA -0.20 0.05 0.38 -0.75 4.34 3.81 1no7A1 ALA 898 HB3 -0.24 0.00 0.07 -0.04 1.41 1.20 1no7A1 HIS 899 H -0.12 0.75 -0.03 -0.55 8.41 8.46 1no7A1 HIS 899 HA -0.01 -0.04 0.56 -0.75 4.63 4.38 1no7A1 HIS 899 HB2 -0.01 0.14 0.18 -0.04 3.26 3.53 1no7A1 HIS 899 HB3 0.02 -0.09 0.00 -0.04 3.20 3.09 1no7A1 HIS 899 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.89 1no7A1 HIS 899 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 1no7A1 ASN 900 H 0.06 0.27 -0.16 -0.55 8.53 8.16 1no7A1 ASN 900 HA 0.08 0.24 1.01 -0.75 4.76 5.33 1no7A1 ASN 900 HB2 0.18 -0.08 -0.14 -0.04 2.88 2.80 1no7A1 ASN 900 HB3 0.15 -0.05 0.12 -0.04 2.79 2.97 1no7A1 ASN 900 HD21 0.09 -0.04 -0.08 -0.04 7.03 6.96 1no7A1 ASN 900 HD22 0.33 -0.04 -0.09 -0.04 7.74 7.90 1no7A1 MET 901 H -0.01 0.54 0.19 -0.55 8.47 8.64 1no7A1 MET 901 HA -0.20 0.20 1.05 -0.75 4.52 4.82 1no7A1 MET 901 HB2 0.15 -0.04 -0.00 -0.04 2.15 2.22 1no7A1 MET 901 HB3 -0.29 0.12 0.01 -0.04 2.03 1.83 1no7A1 MET 901 HG2 -0.12 0.07 -0.24 -0.04 2.63 2.30 1no7A1 MET 901 HG3 -0.06 0.03 -0.10 -0.04 2.56 2.39 1no7A1 MET 901 HE3 -0.53 -0.04 -0.14 -0.04 2.10 1.35 1no7A1 ALA 902 H -0.15 0.26 0.21 -0.55 8.40 8.17 1no7A1 ALA 902 HA -0.16 0.07 0.84 -0.75 4.34 4.33 1no7A1 ALA 902 HB3 -0.29 0.04 0.08 -0.04 1.41 1.19 1no7A1 GLU 903 H -0.23 0.09 0.12 -0.55 8.60 8.04 1no7A1 GLU 903 HA -0.62 0.17 0.71 -0.75 4.29 3.79 1no7A1 GLU 903 HB2 -0.34 0.05 -0.30 -0.04 2.09 1.47 1no7A1 GLU 903 HB3 -0.32 -0.07 -0.07 -0.04 1.99 1.48 1no7A1 GLU 903 HG2 -0.12 -0.01 0.21 -0.04 2.34 2.38 1no7A1 GLU 903 HG3 -0.09 0.03 0.16 -0.04 2.34 2.40 1no7A1 ARG 904 H -0.15 0.09 0.20 -0.55 8.46 8.05 1no7A1 ARG 904 HA 0.07 0.22 1.11 -0.75 4.34 4.99 1no7A1 ARG 904 HB2 0.07 0.15 0.10 -0.04 1.90 2.19 1no7A1 ARG 904 HB3 0.03 -0.05 0.17 -0.04 1.80 1.91 1no7A1 ARG 904 HG2 0.14 -0.07 -0.62 -0.04 1.67 1.08 1no7A1 ARG 904 HG3 0.15 0.01 0.05 -0.04 1.67 1.84 1no7A1 ARG 904 HD2 0.10 -0.07 0.00 -0.04 3.22 3.21 1no7A1 ARG 904 HD3 0.09 0.29 0.15 -0.04 3.22 3.70 1no7A1 THR 905 H 0.30 0.24 0.28 -0.55 8.28 8.54 1no7A1 THR 905 HA 0.20 -0.07 0.89 -0.75 4.39 4.66 1no7A1 THR 905 HB 0.43 0.36 0.39 -0.04 4.32 5.46 1no7A1 THR 905 HG23 0.42 -0.04 0.29 -0.04 1.22 1.84 1no7A1 THR 906 H 0.24 0.04 0.26 -0.55 8.28 8.28 1no7A1 THR 906 HA 0.14 0.17 0.91 -0.75 4.39 4.86 1no7A1 THR 906 HB 0.07 0.01 0.03 -0.04 4.32 4.39 1no7A1 THR 906 HG23 0.06 0.04 -0.07 -0.04 1.22 1.22 1no7A1 ALA 907 H 0.09 0.13 0.27 -0.55 8.40 8.34 1no7A1 ALA 907 HA 0.06 0.15 0.68 -0.75 4.34 4.48 1no7A1 ALA 907 HB3 0.05 0.02 0.12 -0.04 1.41 1.55 1no7A1 LEU 908 H 0.03 0.83 0.49 -0.55 8.37 9.17 1no7A1 LEU 908 HA 0.01 0.17 1.15 -0.75 4.35 4.92 1no7A1 LEU 908 HB2 0.04 0.03 -0.06 -0.04 1.64 1.60 1no7A1 LEU 908 HB3 0.03 0.04 -0.10 -0.04 1.64 1.56 1no7A1 LEU 908 HG 0.02 0.01 -0.17 -0.04 1.64 1.45 1no7A1 LEU 908 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.73 1no7A1 LEU 908 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.68 1no7A1 LEU 909 H -0.03 0.41 0.29 -0.55 8.37 8.50 1no7A1 LEU 909 HA -0.04 0.29 1.09 -0.75 4.35 4.94 1no7A1 LEU 909 HB2 -0.11 0.11 0.09 -0.04 1.64 1.68 1no7A1 LEU 909 HB3 -0.11 -0.14 0.29 -0.04 1.64 1.63 1no7A1 LEU 909 HG -0.23 -0.02 -0.22 -0.04 1.64 1.12 1no7A1 LEU 909 HD13 -0.22 0.02 -0.19 -0.04 0.93 0.50 1no7A1 LEU 909 HD23 -0.38 0.04 0.05 -0.04 0.89 0.56 1no7A1 CYS 910 H 0.03 0.64 0.31 -0.55 8.50 8.92 1no7A1 CYS 910 HA 0.03 0.31 1.23 -0.75 4.58 5.40 1no7A1 CYS 910 HB2 0.06 0.00 0.10 -0.04 2.97 3.09 1no7A1 CYS 910 HB3 0.04 -0.15 -0.00 -0.04 2.97 2.82 1no7A1 SER 911 H 0.09 0.09 0.29 -0.55 8.46 8.38 1no7A1 SER 911 HA 0.19 0.12 0.54 -0.75 4.49 4.58 1no7A1 SER 911 HB2 0.38 0.07 0.16 -0.04 3.95 4.51 1no7A1 SER 911 HB3 0.64 0.12 -0.03 -0.04 3.93 4.63 1no7A1 ALA 912 H 0.08 0.46 0.32 -0.55 8.40 8.72 1no7A1 ALA 912 HA 0.07 0.32 0.54 -0.75 4.34 4.51 1no7A1 ALA 912 HB3 0.07 0.01 -0.11 -0.04 1.41 1.34 1no7A1 ALA 913 H 0.06 0.82 0.39 -0.55 8.40 9.12 1no7A1 ALA 913 HA 0.04 0.05 0.75 -0.75 4.34 4.43 1no7A1 ALA 913 HB3 0.04 0.00 0.14 -0.04 1.41 1.55 1no7A1 PRO 914 HA 0.19 -0.01 0.40 -0.51 4.44 4.51 1no7A1 PRO 914 HB2 -0.12 0.04 0.06 -0.04 2.28 2.22 1no7A1 PRO 914 HB3 0.10 -0.08 0.10 -0.04 2.02 2.09 1no7A1 PRO 914 HG2 0.11 0.02 0.12 -0.04 2.03 2.24 1no7A1 PRO 914 HG3 0.30 0.06 0.14 -0.04 2.03 2.48 1no7A1 PRO 914 HD2 0.03 0.14 0.23 -0.04 3.68 4.04 1no7A1 PRO 914 HD3 0.07 0.20 0.36 -0.04 3.65 4.24 1no7A1 ASP 915 H 0.17 0.04 0.13 -0.55 8.40 8.20 1no7A1 ASP 915 HA 0.08 0.29 0.64 -0.75 4.63 4.89 1no7A1 ASP 915 HB2 0.08 -0.02 0.10 -0.04 2.71 2.83 1no7A1 ASP 915 HB3 0.12 0.11 0.11 -0.04 2.70 3.00 1no7A1 ALA 916 H 0.04 0.14 0.11 -0.55 8.40 8.15 1no7A1 ALA 916 HA -0.06 0.11 0.45 -0.75 4.34 4.08 1no7A1 ALA 916 HB3 0.02 -0.02 0.19 -0.04 1.41 1.56 1no7A1 GLY 917 H -0.14 0.81 -1.15 -0.55 8.43 7.41 1no7A1 GLY 917 HA2 -0.29 -0.04 0.87 -0.51 4.01 4.04 1no7A1 GLY 917 HA3 -0.42 0.09 0.21 -0.51 4.01 3.38 1no7A1 ALA 918 H -0.12 -0.45 0.17 -0.55 8.40 7.45 1no7A1 ALA 918 HA -0.07 0.30 0.65 -0.75 4.34 4.47 1no7A1 ALA 918 HB3 -0.07 0.01 -0.02 -0.04 1.41 1.29 1no7A1 ASN 919 H -0.10 -0.28 0.19 -0.55 8.53 7.79 1no7A1 ASN 919 HA -0.05 0.13 0.48 -0.75 4.76 4.56 1no7A1 ASN 919 HB2 -0.06 -0.04 0.11 -0.04 2.88 2.85 1no7A1 ASN 919 HB3 -0.07 0.03 0.03 -0.04 2.79 2.74 1no7A1 ASN 919 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 1no7A1 ASN 919 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.65 1no7A1 THR 920 H -0.13 -0.14 -0.21 -0.55 8.28 7.25 1no7A1 THR 920 HA -0.04 0.05 0.45 -0.75 4.39 4.10 1no7A1 THR 920 HB -0.16 0.10 0.01 -0.04 4.32 4.22 1no7A1 THR 920 HG23 0.06 0.02 -0.09 -0.04 1.22 1.16 1no7A1 ALA 921 H -0.05 0.16 0.00 -0.55 8.40 7.97 1no7A1 ALA 921 HA -0.03 0.36 0.95 -0.75 4.34 4.87 1no7A1 ALA 921 HB3 -0.04 0.05 -0.46 -0.04 1.41 0.92 1no7A1 ASN 925 HA 0.03 -0.04 0.30 -0.75 4.76 4.30 1no7A1 ASN 925 HB2 0.02 -0.11 0.14 -0.04 2.88 2.90 1no7A1 ASN 925 HB3 0.04 -0.00 -0.03 -0.04 2.79 2.76 1no7A1 ASN 925 HD21 0.01 -0.04 0.12 -0.04 7.03 7.07 1no7A1 ASN 925 HD22 0.01 0.00 0.19 -0.04 7.74 7.90 1no7A1 MET 926 H 0.02 0.05 0.11 -0.55 8.47 8.10 1no7A1 MET 926 HA 0.07 -0.03 0.30 -0.75 4.52 4.11 1no7A1 MET 926 HB2 0.00 -0.02 0.26 -0.04 2.15 2.35 1no7A1 MET 926 HB3 -0.03 -0.00 0.08 -0.04 2.03 2.04 1no7A1 MET 926 HG2 -0.04 -0.01 -0.03 -0.04 2.63 2.50 1no7A1 MET 926 HG3 0.10 0.08 0.00 -0.04 2.56 2.71 1no7A1 MET 926 HE3 0.24 0.01 0.01 -0.04 2.10 2.32 1no7A1 ARG 927 H -0.05 0.03 0.21 -0.55 8.46 8.09 1no7A1 ARG 927 HA -0.03 0.13 0.77 -0.75 4.34 4.45 1no7A1 ARG 927 HB2 -0.17 -0.08 0.04 -0.04 1.90 1.65 1no7A1 ARG 927 HB3 -0.08 0.03 -0.07 -0.04 1.80 1.64 1no7A1 ARG 927 HG2 0.02 -0.02 -0.19 -0.04 1.67 1.44 1no7A1 ARG 927 HG3 0.01 0.25 -0.08 -0.04 1.67 1.81 1no7A1 ARG 927 HD2 0.05 -0.04 0.00 -0.04 3.22 3.19 1no7A1 ARG 927 HD3 0.06 -0.07 -0.02 -0.04 3.22 3.16 1no7A1 ILE 928 H -0.03 0.60 0.37 -0.55 8.25 8.64 1no7A1 ILE 928 HA -0.03 0.13 0.67 -0.75 4.18 4.19 1no7A1 ILE 928 HB 0.04 -0.01 0.14 -0.04 1.89 2.01 1no7A1 ILE 928 HG12 0.01 0.04 0.00 -0.04 1.49 1.50 1no7A1 ILE 928 HG13 0.05 0.01 0.15 -0.04 1.21 1.38 1no7A1 ILE 928 HG23 0.02 0.04 -0.12 -0.04 0.93 0.84 1no7A1 ILE 928 HD13 0.12 -0.03 -0.03 -0.04 0.88 0.89 1no7A1 PHE 929 H 0.13 0.33 0.19 -0.55 8.34 8.44 1no7A1 PHE 929 HA 0.02 0.31 1.18 -0.75 4.62 5.37 1no7A1 PHE 929 HB2 -0.06 -0.13 0.03 -0.04 3.15 2.94 1no7A1 PHE 929 HB3 -0.08 0.04 -0.09 -0.04 3.06 2.89 1no7A1 PHE 929 HD2 -0.29 0.05 -0.03 -0.04 7.28 6.98 1no7A1 PHE 929 HE2 -0.16 -0.06 -0.19 -0.04 7.38 6.92 1no7A1 PHE 929 HZ -0.04 -0.11 -0.11 -0.04 7.32 7.01 1no7A1 ASP 930 H 0.17 0.64 0.27 -0.55 8.40 8.94 1no7A1 ASP 930 HA 0.12 0.03 0.88 -0.75 4.63 4.90 1no7A1 ASP 930 HB2 0.09 -0.01 0.01 -0.04 2.71 2.76 1no7A1 ASP 930 HB3 0.10 0.07 0.06 -0.04 2.70 2.89 1no7A1 GLY 931 H 0.11 0.08 0.26 -0.55 8.43 8.34 1no7A1 GLY 931 HA2 0.03 0.25 1.08 -0.51 4.01 4.85 1no7A1 GLY 931 HA3 0.05 0.15 0.58 -0.51 4.01 4.28 1no7A1 ALA 932 H 0.05 0.26 0.39 -0.55 8.40 8.54 1no7A1 ALA 932 HA 0.06 -0.01 0.54 -0.75 4.34 4.17 1no7A1 ALA 932 HB3 0.03 0.07 -0.03 -0.04 1.41 1.44 1no7A1 LEU 933 H -0.04 0.88 0.47 -0.55 8.37 9.14 1no7A1 LEU 933 HA 0.04 0.20 1.09 -0.75 4.35 4.92 1no7A1 LEU 933 HB2 -0.09 -0.05 0.00 -0.04 1.64 1.47 1no7A1 LEU 933 HB3 -0.03 -0.07 -0.23 -0.04 1.64 1.27 1no7A1 LEU 933 HG 0.03 -0.03 -0.23 -0.04 1.64 1.37 1no7A1 LEU 933 HD13 0.02 0.05 -0.23 -0.04 0.93 0.72 1no7A1 LEU 933 HD23 0.07 0.04 -0.09 -0.04 0.89 0.87 1no7A1 HIS 934 H 0.13 0.69 0.25 -0.55 8.41 8.93 1no7A1 HIS 934 HA -0.05 0.20 0.61 -0.75 4.63 4.64 1no7A1 HIS 934 HB2 0.03 0.05 0.17 -0.04 3.26 3.47 1no7A1 HIS 934 HB3 0.04 -0.54 0.43 -0.04 3.20 3.09 1no7A1 HIS 934 HD2 0.08 -0.00 0.22 -0.04 6.97 7.22 1no7A1 HIS 934 HE1 0.11 0.09 -0.17 -0.04 7.75 7.74 1no7A1 ALA 935 H 0.11 -0.11 0.25 -0.55 8.40 8.10 1no7A1 ALA 935 HA -0.45 0.21 0.70 -0.75 4.34 4.04 1no7A1 ALA 935 HB3 0.31 -0.02 0.12 -0.04 1.41 1.78 1no7A1 GLY 936 H -0.82 0.43 -0.10 -0.55 8.43 7.40 1no7A1 GLY 936 HA2 -0.07 0.13 0.93 -0.51 4.01 4.48 1no7A1 GLY 936 HA3 -0.18 0.02 0.15 -0.51 4.01 3.49 1no7A1 ILE 937 H -0.12 0.66 0.27 -0.55 8.25 8.51 1no7A1 ILE 937 HA -0.07 0.18 0.82 -0.75 4.18 4.36 1no7A1 ILE 937 HB 0.09 -0.01 -0.03 -0.04 1.89 1.90 1no7A1 ILE 937 HG12 -0.19 0.01 -0.55 -0.04 1.49 0.72 1no7A1 ILE 937 HG13 -0.19 -0.03 -0.24 -0.04 1.21 0.71 1no7A1 ILE 937 HG23 0.31 0.01 -0.40 -0.04 0.93 0.80 1no7A1 ILE 937 HD13 -0.45 0.03 -0.20 -0.04 0.88 0.22 1no7A1 LEU 938 H 0.00 0.23 0.08 -0.55 8.37 8.14 1no7A1 LEU 938 HA -0.06 0.15 0.77 -0.75 4.35 4.46 1no7A1 LEU 938 HB2 -0.14 -0.04 -0.07 -0.04 1.64 1.34 1no7A1 LEU 938 HB3 -0.06 0.11 0.17 -0.04 1.64 1.82 1no7A1 LEU 938 HG 0.04 -0.00 -0.43 -0.04 1.64 1.21 1no7A1 LEU 938 HD13 -0.08 0.05 -0.44 -0.04 0.93 0.42 1no7A1 LEU 938 HD23 -0.19 0.00 -0.13 -0.04 0.89 0.54 1no7A1 LEU 939 H -0.03 0.62 0.19 -0.55 8.37 8.60 1no7A1 LEU 939 HA 0.04 -0.07 0.44 -0.75 4.35 4.01 1no7A1 LEU 939 HB2 -0.10 0.19 0.14 -0.04 1.64 1.83 1no7A1 LEU 939 HB3 -0.41 0.04 -0.05 -0.04 1.64 1.18 1no7A1 LEU 939 HG -0.60 -0.07 -0.10 -0.04 1.64 0.82 1no7A1 LEU 939 HD13 -0.36 -0.02 -0.22 -0.04 0.93 0.28 1no7A1 LEU 939 HD23 -0.25 0.01 -0.17 -0.04 0.89 0.44 1no7A1 MET 940 H 0.12 0.08 0.21 -0.55 8.47 8.33 1no7A1 MET 940 HA 0.22 -0.04 0.25 -0.75 4.52 4.20 1no7A1 MET 940 HB2 -0.15 -0.14 0.24 -0.04 2.15 2.05 1no7A1 MET 940 HB3 -0.07 0.10 0.09 -0.04 2.03 2.11 1no7A1 MET 940 HG2 -0.17 0.04 0.05 -0.04 2.63 2.51 1no7A1 MET 940 HG3 -0.37 -0.05 0.09 -0.04 2.56 2.19 1no7A1 MET 940 HE3 -0.72 -0.04 -0.36 -0.04 2.10 0.94 1no7A1 ALA 941 H 0.04 -0.03 0.10 -0.55 8.40 7.96 1no7A1 ALA 941 HA 0.13 0.22 0.58 -0.75 4.34 4.51 1no7A1 ALA 941 HB3 0.07 0.07 -0.20 -0.04 1.41 1.31 1no7A1 PRO 942 HA 0.02 0.08 0.57 -0.51 4.44 4.60 1no7A1 PRO 942 HB2 0.16 0.05 -0.09 -0.04 2.28 2.36 1no7A1 PRO 942 HB3 0.36 -0.04 -0.12 -0.04 2.02 2.18 1no7A1 PRO 942 HG2 0.08 -0.01 0.13 -0.04 2.03 2.19 1no7A1 PRO 942 HG3 0.07 -0.01 0.03 -0.04 2.03 2.07 1no7A1 PRO 942 HD2 0.09 0.10 0.09 -0.04 3.68 3.93 1no7A1 PRO 942 HD3 0.12 0.22 0.07 -0.04 3.65 4.01 1no7A1 GLN 943 H -0.08 0.10 -0.04 -0.55 8.47 7.90 1no7A1 GLN 943 HA 0.07 0.22 0.35 -0.75 4.36 4.24 1no7A1 GLN 943 HB2 -0.03 -0.07 -0.05 -0.04 2.15 1.96 1no7A1 GLN 943 HB3 0.08 -0.09 0.02 -0.04 2.02 1.99 1no7A1 GLN 943 HG2 -0.02 0.08 -0.07 -0.04 2.40 2.35 1no7A1 GLN 943 HG3 -0.03 -0.14 -0.04 -0.04 2.39 2.14 1no7A1 GLN 943 HE21 0.15 -0.19 -0.40 -0.04 6.97 6.50 1no7A1 GLN 943 HE22 0.20 -0.01 -0.15 -0.04 7.69 7.69 1no7A1 HIS 944 H 0.20 0.13 0.12 -0.55 8.41 8.32 1no7A1 HIS 944 HA -0.01 0.07 0.34 -0.75 4.63 4.27 1no7A1 HIS 944 HB2 0.03 0.06 0.10 -0.04 3.26 3.42 1no7A1 HIS 944 HB3 0.11 -0.08 0.09 -0.04 3.20 3.28 1no7A1 HIS 944 HD2 -1.03 -0.03 -0.33 -0.04 6.97 5.53 1no7A1 HIS 944 HE1 -0.08 0.03 -0.02 -0.04 7.75 7.64 1no7A1 LEU 945 H -0.39 0.12 0.15 -0.55 8.37 7.70 1no7A1 LEU 945 HA -0.17 0.18 0.34 -0.75 4.35 3.95 1no7A1 LEU 945 HB2 -0.51 -0.14 0.14 -0.04 1.64 1.09 1no7A1 LEU 945 HB3 -0.20 0.09 0.02 -0.04 1.64 1.50 1no7A1 LEU 945 HG -0.11 0.12 0.07 -0.04 1.64 1.68 1no7A1 LEU 945 HD13 -0.13 0.00 0.08 -0.04 0.93 0.84 1no7A1 LEU 945 HD23 -0.08 -0.00 0.02 -0.04 0.89 0.78 1no7A1 ASP 946 H -0.54 0.03 -0.08 -0.55 8.40 7.25 1no7A1 ASP 946 HA -0.05 0.31 0.77 -0.75 4.63 4.92 1no7A1 ASP 946 HB2 0.01 0.01 0.18 -0.04 2.71 2.87 1no7A1 ASP 946 HB3 -0.05 0.01 0.07 -0.04 2.70 2.69 1no7A1 HIS 947 H 0.04 0.54 -0.40 -0.55 8.41 8.05 1no7A1 HIS 947 HA 0.08 0.22 0.90 -0.75 4.63 5.08 1no7A1 HIS 947 HB2 0.10 0.25 0.05 -0.04 3.26 3.62 1no7A1 HIS 947 HB3 0.06 -0.26 0.16 -0.04 3.20 3.12 1no7A1 HIS 947 HD2 0.08 0.12 0.01 -0.04 6.97 7.13 1no7A1 HIS 947 HE1 -0.15 0.02 -0.02 -0.04 7.75 7.55 1no7A1 THR 948 H 0.13 0.14 0.13 -0.55 8.28 8.12 1no7A1 THR 948 HA 0.10 0.15 0.35 -0.75 4.39 4.23 1no7A1 THR 948 HB 0.27 0.00 -0.02 -0.04 4.32 4.53 1no7A1 THR 948 HG23 0.10 0.02 0.04 -0.04 1.22 1.34 1no7A1 ILE 949 H 0.08 0.00 -0.15 -0.55 8.25 7.63 1no7A1 ILE 949 HA 0.13 0.01 0.46 -0.75 4.18 4.03 1no7A1 ILE 949 HB -0.11 0.13 -0.13 -0.04 1.89 1.75 1no7A1 ILE 949 HG12 -0.02 0.11 -0.02 -0.04 1.49 1.52 1no7A1 ILE 949 HG13 0.01 -0.10 0.03 -0.04 1.21 1.10 1no7A1 ILE 949 HG23 -0.21 0.00 -0.03 -0.04 0.93 0.65 1no7A1 ILE 949 HD13 0.10 0.07 -0.13 -0.04 0.88 0.88 1no7A1 GLN 950 H 0.04 0.01 -0.25 -0.55 8.47 7.72 1no7A1 GLN 950 HA -0.02 0.15 0.54 -0.75 4.36 4.28 1no7A1 GLN 950 HB2 -0.04 -0.10 -0.16 -0.04 2.15 1.81 1no7A1 GLN 950 HB3 -0.01 0.18 0.03 -0.04 2.02 2.17 1no7A1 GLN 950 HG2 -0.07 -0.13 0.06 -0.04 2.40 2.22 1no7A1 GLN 950 HG3 -0.02 0.16 -0.03 -0.04 2.39 2.45 1no7A1 GLN 950 HE21 -0.01 0.14 0.06 -0.04 6.97 7.12 1no7A1 GLN 950 HE22 -0.02 0.06 -0.31 -0.04 7.69 7.38 1no7A1 ASN 951 H 0.05 0.50 -0.03 -0.55 8.53 8.50 1no7A1 ASN 951 HA 0.02 0.14 0.37 -0.75 4.76 4.54 1no7A1 ASN 951 HB2 0.06 0.13 -0.11 -0.04 2.88 2.91 1no7A1 ASN 951 HB3 0.05 -0.21 -0.05 -0.04 2.79 2.54 1no7A1 ASN 951 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1no7A1 ASN 951 HD22 0.02 -0.10 -0.08 -0.04 7.74 7.54 1no7A1 GLY 952 H 0.05 0.20 -1.11 -0.55 8.43 7.03 1no7A1 GLY 952 HA2 0.09 0.31 0.26 -0.51 4.01 4.17 1no7A1 GLY 952 HA3 0.06 0.01 0.36 -0.51 4.01 3.93 1no7A1 ASP 953 H 0.03 0.07 -0.63 -0.55 8.40 7.32 1no7A1 ASP 953 HA -0.12 0.06 0.29 -0.75 4.63 4.10 1no7A1 ASP 953 HB2 0.08 0.31 0.22 -0.04 2.71 3.27 1no7A1 ASP 953 HB3 -0.37 -0.08 -0.02 -0.04 2.70 2.19 1no7A1 TYR 954 H 0.08 0.13 -0.03 -0.55 8.29 7.92 1no7A1 TYR 954 HA -0.22 0.18 0.77 -0.75 4.56 4.53 1no7A1 TYR 954 HB2 -1.05 -0.01 -0.06 -0.04 3.06 1.89 1no7A1 TYR 954 HB3 -0.83 -0.06 -0.12 -0.04 2.98 1.94 1no7A1 TYR 954 HD2 -0.21 0.00 -0.24 -0.04 7.15 6.65 1no7A1 TYR 954 HE2 -0.07 0.06 -0.08 -0.04 6.85 6.73 1no7A1 PHE 955 H 0.02 0.10 -0.02 -0.55 8.34 7.89 1no7A1 PHE 955 HA -0.09 0.16 1.02 -0.75 4.62 4.96 1no7A1 PHE 955 HB2 -0.11 0.09 -0.01 -0.04 3.15 3.08 1no7A1 PHE 955 HB3 -0.15 0.08 -0.15 -0.04 3.06 2.81 1no7A1 PHE 955 HD2 -0.16 0.05 -0.14 -0.04 7.28 6.99 1no7A1 PHE 955 HE2 -0.11 -0.02 -0.20 -0.04 7.38 7.01 1no7A1 PHE 955 HZ 0.03 -0.08 -0.63 -0.04 7.32 6.60 1no7A1 TYR 956 H -0.32 0.73 0.24 -0.55 8.29 8.40 1no7A1 TYR 956 HA 0.08 0.27 1.00 -0.75 4.56 5.15 1no7A1 TYR 956 HB2 0.07 0.11 0.04 -0.04 3.06 3.24 1no7A1 TYR 956 HB3 0.07 0.03 -0.08 -0.04 2.98 2.97 1no7A1 TYR 956 HD2 0.09 0.11 -0.20 -0.04 7.15 7.10 1no7A1 TYR 956 HE2 0.12 0.04 -0.30 -0.04 6.85 6.67 1no7A1 PRO 957 HA 0.07 0.02 0.38 -0.51 4.44 4.41 1no7A1 PRO 957 HB2 0.10 0.01 0.00 -0.04 2.28 2.35 1no7A1 PRO 957 HB3 0.09 -0.01 -0.14 -0.04 2.02 1.91 1no7A1 PRO 957 HG2 0.05 0.24 0.02 -0.04 2.03 2.30 1no7A1 PRO 957 HG3 0.03 -0.01 -0.05 -0.04 2.03 1.96 1no7A1 PRO 957 HD2 0.14 0.08 0.22 -0.04 3.68 4.09 1no7A1 PRO 957 HD3 0.11 0.23 0.21 -0.04 3.65 4.17 1no7A1 LEU 958 H 0.10 0.51 0.16 -0.55 8.37 8.59 1no7A1 LEU 958 HA 0.16 0.10 0.47 -0.75 4.35 4.32 1no7A1 LEU 958 HB2 0.30 0.15 -0.18 -0.04 1.64 1.87 1no7A1 LEU 958 HB3 0.15 -0.15 0.01 -0.04 1.64 1.61 1no7A1 LEU 958 HG 0.12 0.12 -0.16 -0.04 1.64 1.68 1no7A1 LEU 958 HD13 0.17 0.01 0.06 -0.04 0.93 1.14 1no7A1 LEU 958 HD23 0.15 -0.04 -0.10 -0.04 0.89 0.86 1no7A1 PRO 959 HA 0.15 -0.05 0.57 -0.51 4.44 4.60 1no7A1 PRO 959 HB2 0.12 -0.06 -0.07 -0.04 2.28 2.23 1no7A1 PRO 959 HB3 0.14 0.39 0.23 -0.04 2.02 2.74 1no7A1 PRO 959 HG2 0.11 0.04 -0.01 -0.04 2.03 2.13 1no7A1 PRO 959 HG3 0.11 0.01 0.06 -0.04 2.03 2.17 1no7A1 PRO 959 HD2 0.15 0.16 0.10 -0.04 3.68 4.04 1no7A1 PRO 959 HD3 0.13 0.09 -0.01 -0.04 3.65 3.82 1no7A1 VAL 960 H 0.21 0.08 0.22 -0.55 8.24 8.20 1no7A1 VAL 960 HA 0.09 0.20 0.66 -0.75 4.13 4.33 1no7A1 VAL 960 HB 0.14 0.03 -0.09 -0.04 2.12 2.16 1no7A1 VAL 960 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 1no7A1 VAL 960 HG23 0.27 -0.02 -0.05 -0.04 0.95 1.11 1no7A1 HIS 961 H 0.24 0.17 -0.07 -0.55 8.41 8.20 1no7A1 HIS 961 HA 0.01 0.18 0.47 -0.75 4.63 4.54 1no7A1 HIS 961 HB2 0.11 0.24 -0.34 -0.04 3.26 3.24 1no7A1 HIS 961 HB3 -0.01 -0.09 -0.10 -0.04 3.20 2.97 1no7A1 HIS 961 HD2 -0.00 0.08 0.07 -0.04 6.97 7.06 1no7A1 HIS 961 HE1 -0.13 0.03 -0.07 -0.04 7.75 7.54 1no7A1 ALA 962 H -0.65 0.24 0.02 -0.55 8.40 7.46 1no7A1 ALA 962 HA -0.07 0.03 0.20 -0.75 4.34 3.75 1no7A1 ALA 962 HB3 -0.21 0.02 0.02 -0.04 1.41 1.20 1no7A1 LEU 963 H 0.44 0.03 -0.51 -0.55 8.37 7.77 1no7A1 LEU 963 HA -0.10 0.04 0.28 -0.75 4.35 3.82 1no7A1 LEU 963 HB2 -0.28 -0.06 -0.03 -0.04 1.64 1.23 1no7A1 LEU 963 HB3 -1.19 0.05 -0.13 -0.04 1.64 0.32 1no7A1 LEU 963 HG -0.03 -0.07 -0.07 -0.04 1.64 1.43 1no7A1 LEU 963 HD13 -0.10 0.02 -0.04 -0.04 0.93 0.77 1no7A1 LEU 963 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.76 1no7A1 PHE 964 H -0.08 0.61 -0.30 -0.55 8.34 8.03 1no7A1 PHE 964 HA 0.02 0.31 0.92 -0.75 4.62 5.12 1no7A1 PHE 964 HB2 0.07 -0.18 0.26 -0.04 3.15 3.26 1no7A1 PHE 964 HB3 0.05 -0.04 -0.02 -0.04 3.06 3.00 1no7A1 PHE 964 HD2 0.05 0.02 -0.16 -0.04 7.28 7.15 1no7A1 PHE 964 HE2 -0.05 0.09 -0.06 -0.04 7.38 7.32 1no7A1 PHE 964 HZ -0.22 0.03 -0.23 -0.04 7.32 6.86 1no7A1 ALA 965 H 0.07 0.31 0.14 -0.55 8.40 8.36 1no7A1 ALA 965 HA 0.09 0.01 0.46 -0.75 4.34 4.15 1no7A1 ALA 965 HB3 0.07 0.02 -0.07 -0.04 1.41 1.38 1no7A1 GLY 966 H -0.06 0.58 0.19 -0.55 8.43 8.58 1no7A1 GLY 966 HA2 -0.11 0.08 0.40 -0.51 4.01 3.86 1no7A1 GLY 966 HA3 -0.33 -0.02 0.29 -0.51 4.01 3.44 1no7A1 ALA 967 H -0.08 0.17 0.15 -0.55 8.40 8.09 1no7A1 ALA 967 HA -0.08 0.15 0.41 -0.75 4.34 4.07 1no7A1 ALA 967 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 1no7A1 ASP 968 H -0.08 0.12 -0.09 -0.55 8.40 7.80 1no7A1 ASP 968 HA -0.04 0.02 0.24 -0.75 4.63 4.09 1no7A1 ASP 968 HB2 -0.00 -0.00 -0.05 -0.04 2.71 2.61 1no7A1 ASP 968 HB3 0.04 0.05 -0.04 -0.04 2.70 2.71 1no7A1 HIS 969 H -0.07 0.12 -0.51 -0.55 8.41 7.40 1no7A1 HIS 969 HA -0.05 0.06 0.36 -0.75 4.63 4.25 1no7A1 HIS 969 HB2 -0.02 0.10 -0.08 -0.04 3.26 3.22 1no7A1 HIS 969 HB3 -0.02 -0.01 -0.11 -0.04 3.20 3.01 1no7A1 HIS 969 HD2 -0.01 -0.05 -0.10 -0.04 6.97 6.78 1no7A1 HIS 969 HE1 0.00 -0.04 -0.87 -0.04 7.75 6.80 1no7A1 VAL 970 H -0.03 0.45 -0.07 -0.55 8.24 8.03 1no7A1 VAL 970 HA -0.06 0.05 0.40 -0.75 4.13 3.76 1no7A1 VAL 970 HB -0.20 0.03 0.03 -0.04 2.12 1.93 1no7A1 VAL 970 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 1no7A1 VAL 970 HG23 0.01 0.07 -0.05 -0.04 0.95 0.95 1no7A1 ALA 971 H -0.31 0.98 0.02 -0.55 8.40 8.55 1no7A1 ALA 971 HA -1.98 0.02 0.34 -0.75 4.34 1.98 1no7A1 ALA 971 HB3 -0.21 -0.04 -0.12 -0.04 1.41 0.99 1no7A1 ASN 972 H -0.14 0.41 -0.29 -0.55 8.53 7.97 1no7A1 ASN 972 HA -0.02 0.06 0.57 -0.75 4.76 4.61 1no7A1 ASN 972 HB2 -0.04 0.24 0.09 -0.04 2.88 3.13 1no7A1 ASN 972 HB3 -0.05 -0.09 0.16 -0.04 2.79 2.77 1no7A1 ASN 972 HD21 -0.03 -0.11 0.00 -0.04 7.03 6.85 1no7A1 ASN 972 HD22 -0.02 0.10 0.01 -0.04 7.74 7.79 1no7A1 ALA 973 H -0.13 0.19 -0.89 -0.55 8.40 7.03 1no7A1 ALA 973 HA 0.02 0.15 0.46 -0.75 4.34 4.21 1no7A1 ALA 973 HB3 0.04 -0.01 0.07 -0.04 1.41 1.46 1no7A1 PRO 974 HA 0.04 0.08 0.43 -0.51 4.44 4.49 1no7A1 PRO 974 HB2 0.04 -0.04 0.04 -0.04 2.28 2.28 1no7A1 PRO 974 HB3 0.04 0.09 0.04 -0.04 2.02 2.15 1no7A1 PRO 974 HG2 0.07 -0.16 0.12 -0.04 2.03 2.01 1no7A1 PRO 974 HG3 0.06 0.06 0.08 -0.04 2.03 2.20 1no7A1 PRO 974 HD2 0.07 0.10 0.21 -0.04 3.68 4.02 1no7A1 PRO 974 HD3 0.06 0.22 0.15 -0.04 3.65 4.03 1no7A1 ASN 975 H 0.07 0.13 -0.06 -0.55 8.53 8.13 1no7A1 ASN 975 HA 0.05 0.19 0.76 -0.75 4.76 5.01 1no7A1 ASN 975 HB2 0.05 0.01 0.16 -0.04 2.88 3.06 1no7A1 ASN 975 HB3 0.03 -0.02 0.12 -0.04 2.79 2.87 1no7A1 ASN 975 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1no7A1 ASN 975 HD22 0.03 0.02 0.04 -0.04 7.74 7.79 1no7A1 PHE 976 H 0.18 0.42 -0.42 -0.55 8.34 7.97 1no7A1 PHE 976 HA -0.01 0.16 0.74 -0.75 4.62 4.76 1no7A1 PHE 976 HB2 0.01 0.02 -0.11 -0.04 3.15 3.02 1no7A1 PHE 976 HB3 -0.00 0.10 0.06 -0.04 3.06 3.17 1no7A1 PHE 976 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 1no7A1 PHE 976 HE2 -0.03 -0.09 -0.13 -0.04 7.38 7.09 1no7A1 PHE 976 HZ -0.02 -0.04 -0.26 -0.04 7.32 6.95 1no7A1 PRO 977 HA -0.18 0.07 0.41 -0.51 4.44 4.23 1no7A1 PRO 977 HB2 -0.41 -0.14 0.24 -0.04 2.28 1.93 1no7A1 PRO 977 HB3 -0.19 -0.02 0.16 -0.04 2.02 1.93 1no7A1 PRO 977 HG2 -0.20 0.17 0.17 -0.04 2.03 2.13 1no7A1 PRO 977 HG3 -0.13 0.05 0.10 -0.04 2.03 2.00 1no7A1 PRO 977 HD2 -0.60 0.06 0.21 -0.04 3.68 3.30 1no7A1 PRO 977 HD3 -0.11 0.42 0.37 -0.04 3.65 4.29 1no7A1 PRO 978 HA -0.04 0.12 0.39 -0.51 4.44 4.41 1no7A1 PRO 978 HB2 -0.02 -0.02 0.06 -0.04 2.28 2.27 1no7A1 PRO 978 HB3 -0.01 0.10 0.16 -0.04 2.02 2.23 1no7A1 PRO 978 HG2 -0.06 -0.04 0.03 -0.04 2.03 1.92 1no7A1 PRO 978 HG3 -0.03 0.03 0.08 -0.04 2.03 2.06 1no7A1 PRO 978 HD2 -0.10 0.01 0.22 -0.04 3.68 3.77 1no7A1 PRO 978 HD3 -0.06 0.26 0.22 -0.04 3.65 4.03 1no7A1 ALA 979 H -0.14 0.04 -0.56 -0.55 8.40 7.18 1no7A1 ALA 979 HA -0.05 0.08 0.48 -0.75 4.34 4.09 1no7A1 ALA 979 HB3 -0.08 0.00 0.07 -0.04 1.41 1.36 1no7A1 LEU 980 H -0.25 0.21 -0.01 -0.55 8.37 7.78 1no7A1 LEU 980 HA -0.05 0.02 0.41 -0.75 4.35 3.98 1no7A1 LEU 980 HB2 -0.53 0.18 0.04 -0.04 1.64 1.29 1no7A1 LEU 980 HB3 -0.05 -0.04 0.10 -0.04 1.64 1.62 1no7A1 LEU 980 HG -0.20 -0.10 0.14 -0.04 1.64 1.44 1no7A1 LEU 980 HD13 -0.23 0.02 0.09 -0.04 0.93 0.76 1no7A1 LEU 980 HD23 -0.05 0.02 0.10 -0.04 0.89 0.92 1no7A1 ARG 981 H -0.05 0.23 -0.77 -0.55 8.46 7.32 1no7A1 ARG 981 HA 0.50 0.03 0.23 -0.75 4.34 4.35 1no7A1 ARG 981 HB2 0.06 0.10 0.07 -0.04 1.90 2.09 1no7A1 ARG 981 HB3 0.12 -0.05 -0.03 -0.04 1.80 1.79 1no7A1 ARG 981 HG2 0.36 0.05 -0.03 -0.04 1.67 2.01 1no7A1 ARG 981 HG3 0.06 -0.04 0.01 -0.04 1.67 1.66 1no7A1 ARG 981 HD2 0.09 -0.00 0.06 -0.04 3.22 3.32 1no7A1 ARG 981 HD3 0.04 0.11 0.14 -0.04 3.22 3.48 1no7A1 ASP 982 H 0.04 0.27 -0.27 -0.55 8.40 7.89 1no7A1 ASP 982 HA 0.03 0.04 0.38 -0.75 4.63 4.32 1no7A1 ASP 982 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 1no7A1 ASP 982 HB3 0.01 -0.01 0.03 -0.04 2.70 2.69 1no7A1 LEU 983 H 0.03 0.09 -0.06 -0.55 8.37 7.88 1no7A1 LEU 983 HA 0.02 0.05 0.33 -0.75 4.35 3.99 1no7A1 LEU 983 HB2 0.03 -0.00 0.09 -0.04 1.64 1.71 1no7A1 LEU 983 HB3 0.05 0.05 0.16 -0.04 1.64 1.86 1no7A1 LEU 983 HG 0.05 -0.03 -0.14 -0.04 1.64 1.49 1no7A1 LEU 983 HD13 0.09 -0.02 -0.40 -0.04 0.93 0.56 1no7A1 LEU 983 HD23 0.03 0.00 -0.05 -0.04 0.89 0.84 1no7A1 SER 984 H 0.13 0.61 -0.11 -0.55 8.46 8.55 1no7A1 SER 984 HA 0.08 0.13 0.38 -0.75 4.49 4.33 1no7A1 SER 984 HB2 0.03 -0.07 0.00 -0.04 3.95 3.88 1no7A1 SER 984 HB3 0.31 -0.01 0.00 -0.04 3.93 4.19 1no7A1 ARG 985 H 0.05 0.44 -0.54 -0.55 8.46 7.85 1no7A1 ARG 985 HA -0.00 -0.08 0.42 -0.75 4.34 3.92 1no7A1 ARG 985 HB2 0.03 0.27 0.24 -0.04 1.90 2.40 1no7A1 ARG 985 HB3 0.00 -0.06 0.09 -0.04 1.80 1.79 1no7A1 ARG 985 HG2 0.01 -0.02 0.04 -0.04 1.67 1.67 1no7A1 ARG 985 HG3 0.01 -0.07 0.05 -0.04 1.67 1.62 1no7A1 ARG 985 HD2 -0.00 -0.03 0.09 -0.04 3.22 3.24 1no7A1 ARG 985 HD3 -0.01 0.04 0.19 -0.04 3.22 3.39 1no7A1 GLN 986 H 0.01 0.19 -0.71 -0.55 8.47 7.41 1no7A1 GLN 986 HA -0.03 0.03 0.48 -0.75 4.36 4.09 1no7A1 GLN 986 HB2 -0.04 -0.08 0.15 -0.04 2.15 2.14 1no7A1 GLN 986 HB3 -0.02 0.04 -0.16 -0.04 2.02 1.84 1no7A1 GLN 986 HG2 -0.01 0.16 -0.07 -0.04 2.40 2.44 1no7A1 GLN 986 HG3 -0.04 0.02 -0.18 -0.04 2.39 2.15 1no7A1 GLN 986 HE21 -0.02 -0.08 -0.04 -0.04 6.97 6.79 1no7A1 GLN 986 HE22 -0.01 0.03 -0.10 -0.04 7.69 7.57 1no7A1 VAL 987 H 0.01 0.18 0.02 -0.55 8.24 7.90 1no7A1 VAL 987 HA -0.07 0.15 0.87 -0.75 4.13 4.33 1no7A1 VAL 987 HB 0.05 -0.03 -0.08 -0.04 2.12 2.02 1no7A1 VAL 987 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.79 1no7A1 VAL 987 HG23 -0.09 0.00 -0.26 -0.04 0.95 0.56 1no7A1 PRO 988 HA 0.06 0.07 0.36 -0.51 4.44 4.43 1no7A1 PRO 988 HB2 0.04 -0.09 -0.02 -0.04 2.28 2.17 1no7A1 PRO 988 HB3 0.01 0.14 0.08 -0.04 2.02 2.21 1no7A1 PRO 988 HG2 0.10 -0.02 0.07 -0.04 2.03 2.13 1no7A1 PRO 988 HG3 0.03 -0.01 0.04 -0.04 2.03 2.05 1no7A1 PRO 988 HD2 -0.07 0.14 0.18 -0.04 3.68 3.89 1no7A1 PRO 988 HD3 -0.02 0.16 0.02 -0.04 3.65 3.77 1no7A1 LEU 989 H 0.13 0.17 0.11 -0.55 8.37 8.23 1no7A1 LEU 989 HA 0.44 0.21 0.72 -0.75 4.35 4.97 1no7A1 LEU 989 HB2 0.13 -0.00 0.12 -0.04 1.64 1.85 1no7A1 LEU 989 HB3 0.17 -0.03 0.18 -0.04 1.64 1.92 1no7A1 LEU 989 HG 0.11 -0.05 -0.00 -0.04 1.64 1.67 1no7A1 LEU 989 HD13 0.09 0.00 -0.11 -0.04 0.93 0.86 1no7A1 LEU 989 HD23 0.10 0.07 0.06 -0.04 0.89 1.08 1no7A1 VAL 990 H 0.18 0.06 -0.51 -0.55 8.24 7.42 1no7A1 VAL 990 HA 0.12 0.16 0.28 -0.75 4.13 3.93 1no7A1 VAL 990 HB -0.02 -0.05 -0.14 -0.04 2.12 1.87 1no7A1 VAL 990 HG13 -0.03 0.10 -0.52 -0.04 0.97 0.47 1no7A1 VAL 990 HG23 0.01 -0.11 -0.46 -0.04 0.95 0.35 1no7A1 PRO 991 HA -1.56 0.09 0.34 -0.51 4.44 2.80 1no7A1 PRO 991 HB2 -0.15 -0.07 0.04 -0.04 2.28 2.06 1no7A1 PRO 991 HB3 -0.26 -0.03 -0.01 -0.04 2.02 1.68 1no7A1 PRO 991 HG2 0.09 -0.05 0.04 -0.04 2.03 2.07 1no7A1 PRO 991 HG3 0.30 0.07 0.13 -0.04 2.03 2.49 1no7A1 PRO 991 HD2 0.04 0.34 0.17 -0.04 3.68 4.20 1no7A1 PRO 991 HD3 0.18 0.20 0.29 -0.04 3.65 4.28 1no7A1 PRO 992 HA -0.36 0.36 0.33 -0.51 4.44 4.26 1no7A1 PRO 992 HB2 -0.29 -0.06 -0.13 -0.04 2.28 1.75 1no7A1 PRO 992 HB3 -0.69 0.12 0.00 -0.04 2.02 1.41 1no7A1 PRO 992 HG2 -0.55 -0.01 -0.03 -0.04 2.03 1.40 1no7A1 PRO 992 HG3 -1.52 0.03 -0.00 -0.04 2.03 0.50 1no7A1 PRO 992 HD2 -2.31 -0.00 0.15 -0.04 3.68 1.48 1no7A1 PRO 992 HD3 -1.96 0.17 0.09 -0.04 3.65 1.91 1no7A1 ALA 993 H -0.37 -0.02 -0.72 -0.55 8.40 6.74 1no7A1 ALA 993 HA -0.21 0.16 0.02 -0.75 4.34 3.55 1no7A1 ALA 993 HB3 -0.12 -0.04 -0.22 -0.04 1.41 0.99 1no7A1 LEU 994 H -0.20 0.80 -0.28 -0.55 8.37 8.15 1no7A1 LEU 994 HA -0.09 0.12 0.69 -0.75 4.35 4.31 1no7A1 LEU 994 HB2 -0.07 0.17 -0.01 -0.04 1.64 1.69 1no7A1 LEU 994 HB3 -0.01 -0.04 0.18 -0.04 1.64 1.73 1no7A1 LEU 994 HG -0.03 -0.12 -0.22 -0.04 1.64 1.23 1no7A1 LEU 994 HD13 0.04 -0.00 -0.13 -0.04 0.93 0.80 1no7A1 LEU 994 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1no7A1 GLY 995 H -0.22 0.26 -0.47 -0.55 8.43 7.46 1no7A1 GLY 995 HA2 -0.15 0.04 0.15 -0.51 4.01 3.53 1no7A1 GLY 995 HA3 -0.06 0.12 0.72 -0.51 4.01 4.28 1no7A1 ALA 996 H -0.08 0.18 0.06 -0.55 8.40 8.02 1no7A1 ALA 996 HA -0.25 0.16 0.80 -0.75 4.34 4.30 1no7A1 ALA 996 HB3 -0.21 0.21 -0.13 -0.04 1.41 1.24 1no7A1 ASN 997 H -0.60 0.17 0.16 -0.55 8.53 7.71 1no7A1 ASN 997 HA -0.35 0.02 0.36 -0.75 4.76 4.04 1no7A1 ASN 997 HB2 -0.79 0.03 0.15 -0.04 2.88 2.24 1no7A1 ASN 997 HB3 -1.73 -0.02 0.18 -0.04 2.79 1.17 1no7A1 ASN 997 HD21 -0.36 -0.04 -0.11 -0.04 7.03 6.49 1no7A1 ASN 997 HD22 -0.94 0.18 -0.79 -0.04 7.74 6.15 1no7A1 TYR 998 H -0.58 0.39 -0.11 -0.55 8.29 7.44 1no7A1 TYR 998 HA -0.31 0.02 0.41 -0.75 4.56 3.92 1no7A1 TYR 998 HB2 -0.81 0.21 -0.07 -0.04 3.06 2.36 1no7A1 TYR 998 HB3 -1.06 0.01 0.04 -0.04 2.98 1.92 1no7A1 TYR 998 HD2 -0.52 0.08 -0.21 -0.04 7.15 6.46 1no7A1 TYR 998 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.78 1no7A1 PHE 999 H 0.12 0.36 -0.62 -0.55 8.34 7.65 1no7A1 PHE 999 HA -0.06 0.18 0.87 -0.75 4.62 4.85 1no7A1 PHE 999 HB2 0.02 0.01 0.04 -0.04 3.15 3.18 1no7A1 PHE 999 HB3 -0.13 -0.14 0.21 -0.04 3.06 2.96 1no7A1 PHE 999 HD2 -0.25 0.10 -0.19 -0.04 7.28 6.89 1no7A1 PHE 999 HE2 -0.09 -0.02 -0.03 -0.04 7.38 7.20 1no7A1 PHE 999 HZ 0.19 -0.05 -0.04 -0.04 7.32 7.38 1no7A1 SER 1000 H 0.00 0.16 0.12 -0.55 8.46 8.20 1no7A1 SER 1000 HA 0.07 0.39 0.59 -0.75 4.49 4.79 1no7A1 SER 1000 HB2 -0.03 -0.03 -0.13 -0.04 3.95 3.72 1no7A1 SER 1000 HB3 0.14 -0.04 0.05 -0.04 3.93 4.04 1no7A1 SER 1001 H 0.01 0.22 0.13 -0.55 8.46 8.27 1no7A1 SER 1001 HA -0.11 0.09 0.38 -0.75 4.49 4.10 1no7A1 SER 1001 HB2 -0.10 -0.01 -0.01 -0.04 3.95 3.79 1no7A1 SER 1001 HB3 -0.10 -0.05 0.09 -0.04 3.93 3.83 1no7A1 ILE 1002 H -0.01 -0.03 -1.19 -0.55 8.25 6.47 1no7A1 ILE 1002 HA -0.14 0.03 0.45 -0.75 4.18 3.77 1no7A1 ILE 1002 HB -0.12 0.12 -0.11 -0.04 1.89 1.73 1no7A1 ILE 1002 HG12 0.01 -0.04 -0.30 -0.04 1.49 1.11 1no7A1 ILE 1002 HG13 -0.17 0.01 -0.12 -0.04 1.21 0.90 1no7A1 ILE 1002 HG23 -0.18 -0.03 -0.11 -0.04 0.93 0.57 1no7A1 ILE 1002 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 1no7A1 ARG 1003 H -0.10 0.13 -0.00 -0.55 8.46 7.94 1no7A1 ARG 1003 HA -0.09 0.19 0.81 -0.75 4.34 4.50 1no7A1 ARG 1003 HB2 -0.07 -0.04 0.04 -0.04 1.90 1.79 1no7A1 ARG 1003 HB3 -0.16 0.20 0.12 -0.04 1.80 1.92 1no7A1 ARG 1003 HG2 -0.11 -0.15 0.06 -0.04 1.67 1.43 1no7A1 ARG 1003 HG3 -0.07 0.05 -0.01 -0.04 1.67 1.61 1no7A1 ARG 1003 HD2 -0.09 0.07 0.01 -0.04 3.22 3.16 1no7A1 ARG 1003 HD3 -0.10 0.24 -0.08 -0.04 3.22 3.23 1no7A1 GLN 1004 H -0.06 0.14 0.11 -0.55 8.47 8.12 1no7A1 GLN 1004 HA 0.01 -0.03 0.27 -0.75 4.36 3.86 1no7A1 GLN 1004 HB2 0.22 -0.06 0.10 -0.04 2.15 2.38 1no7A1 GLN 1004 HB3 0.10 0.11 0.08 -0.04 2.02 2.27 1no7A1 GLN 1004 HG2 0.06 0.19 -0.13 -0.04 2.40 2.49 1no7A1 GLN 1004 HG3 0.03 -0.05 -0.10 -0.04 2.39 2.23 1no7A1 GLN 1004 HE21 -0.01 0.07 -0.05 -0.04 6.97 6.94 1no7A1 GLN 1004 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1no7A1 PRO 1005 HA 0.02 -0.05 0.34 -0.51 4.44 4.24 1no7A1 PRO 1005 HB2 -0.03 0.13 -0.04 -0.04 2.28 2.29 1no7A1 PRO 1005 HB3 -0.01 0.12 -0.19 -0.04 2.02 1.90 1no7A1 PRO 1005 HG2 0.00 0.48 -0.12 -0.04 2.03 2.34 1no7A1 PRO 1005 HG3 0.03 -0.11 0.00 -0.04 2.03 1.91 1no7A1 PRO 1005 HD2 -0.02 0.02 -0.47 -0.04 3.68 3.17 1no7A1 PRO 1005 HD3 0.03 0.02 0.02 -0.04 3.65 3.68 1no7A1 VAL 1006 H -0.04 0.28 -0.26 -0.55 8.24 7.67 1no7A1 VAL 1006 HA 0.02 0.03 0.28 -0.75 4.13 3.71 1no7A1 VAL 1006 HB -0.06 0.04 -0.05 -0.04 2.12 2.00 1no7A1 VAL 1006 HG13 -0.09 -0.01 -0.19 -0.04 0.97 0.63 1no7A1 VAL 1006 HG23 -0.21 0.00 -0.14 -0.04 0.95 0.56 1no7A1 VAL 1007 H -0.01 0.18 -0.22 -0.55 8.24 7.65 1no7A1 VAL 1007 HA -0.03 -0.01 0.28 -0.75 4.13 3.62 1no7A1 VAL 1007 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 1no7A1 VAL 1007 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.69 1no7A1 VAL 1007 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1no7A1 GLN 1008 H 0.01 0.58 -0.07 -0.55 8.47 8.44 1no7A1 GLN 1008 HA 0.00 -0.05 0.26 -0.75 4.36 3.82 1no7A1 GLN 1008 HB2 0.01 -0.07 -0.00 -0.04 2.15 2.04 1no7A1 GLN 1008 HB3 0.02 0.17 0.07 -0.04 2.02 2.24 1no7A1 GLN 1008 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1no7A1 GLN 1008 HG3 0.01 -0.02 -0.09 -0.04 2.39 2.24 1no7A1 GLN 1008 HE21 -0.01 0.02 0.00 -0.04 6.97 6.95 1no7A1 GLN 1008 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 1no7A1 HIS 1009 H 0.10 0.67 -0.40 -0.55 8.41 8.23 1no7A1 HIS 1009 HA -0.03 -0.15 0.35 -0.75 4.63 4.05 1no7A1 HIS 1009 HB2 -0.05 -0.00 0.09 -0.04 3.26 3.26 1no7A1 HIS 1009 HB3 -0.05 0.38 0.33 -0.04 3.20 3.82 1no7A1 HIS 1009 HD2 -0.04 -0.08 -0.24 -0.04 6.97 6.57 1no7A1 HIS 1009 HE1 -0.06 -0.05 -0.19 -0.04 7.75 7.41 1no7A1 VAL 1010 H -0.11 0.46 0.12 -0.55 8.24 8.16 1no7A1 VAL 1010 HA -0.25 -0.09 0.31 -0.75 4.13 3.35 1no7A1 VAL 1010 HB -0.08 0.05 0.12 -0.04 2.12 2.17 1no7A1 VAL 1010 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.58 1no7A1 VAL 1010 HG23 -0.17 0.02 0.01 -0.04 0.95 0.76 1no7A1 ARG 1011 H -0.03 0.39 -0.17 -0.55 8.46 8.10 1no7A1 ARG 1011 HA -0.03 0.06 0.32 -0.75 4.34 3.93 1no7A1 ARG 1011 HB2 -0.01 0.08 0.02 -0.04 1.90 1.95 1no7A1 ARG 1011 HB3 -0.02 -0.06 -0.02 -0.04 1.80 1.66 1no7A1 ARG 1011 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.60 1no7A1 ARG 1011 HG3 -0.03 -0.02 -0.09 -0.04 1.67 1.49 1no7A1 ARG 1011 HD2 -0.03 -0.03 -0.15 -0.04 3.22 2.97 1no7A1 ARG 1011 HD3 -0.02 -0.06 -0.27 -0.04 3.22 2.83 1no7A1 GLU 1012 H 0.03 0.56 -0.14 -0.55 8.60 8.50 1no7A1 GLU 1012 HA 0.00 0.20 1.11 -0.75 4.29 4.84 1no7A1 GLU 1012 HB2 0.01 -0.14 0.13 -0.04 2.09 2.05 1no7A1 GLU 1012 HB3 0.01 -0.06 0.03 -0.04 1.99 1.92 1no7A1 GLU 1012 HG2 0.03 0.38 0.12 -0.04 2.34 2.84 1no7A1 GLU 1012 HG3 0.03 -0.10 -0.11 -0.04 2.34 2.12 1no7A1 SER 1013 H 0.08 0.69 0.15 -0.55 8.46 8.83 1no7A1 SER 1013 HA 0.08 -0.18 0.31 -0.75 4.49 3.95 1no7A1 SER 1013 HB2 0.35 -0.03 -0.04 -0.04 3.95 4.18 1no7A1 SER 1013 HB3 -0.01 0.19 0.07 -0.04 3.93 4.13 1no7A1 ALA 1014 H 0.03 -0.01 0.05 -0.55 8.40 7.92 1no7A1 ALA 1014 HA -0.01 0.31 0.87 -0.75 4.34 4.76 1no7A1 ALA 1014 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1no7A1 ALA 1015 H -0.01 0.28 -0.08 -0.55 8.40 8.04 1no7A1 ALA 1015 HA -0.00 0.17 0.97 -0.75 4.34 4.72 1no7A1 ALA 1015 HB3 0.00 -0.02 0.02 -0.04 1.41 1.37 1no7A1 GLY 1016 H -0.01 0.07 0.14 -0.55 8.43 8.09 1no7A1 GLY 1016 HA2 -0.03 0.16 0.42 -0.51 4.01 4.05 1no7A1 GLY 1016 HA3 -0.02 -0.02 0.32 -0.51 4.01 3.78 1no7A1 GLU 1017 H -0.10 0.14 0.11 -0.55 8.60 8.21 1no7A1 GLU 1017 HA -0.26 0.24 0.27 -0.75 4.29 3.79 1no7A1 GLU 1017 HB2 -0.21 -0.11 0.09 -0.04 2.09 1.82 1no7A1 GLU 1017 HB3 -0.63 -0.01 -0.12 -0.04 1.99 1.19 1no7A1 GLU 1017 HG2 -0.99 -0.03 -0.11 -0.04 2.34 1.17 1no7A1 GLU 1017 HG3 -0.61 0.24 -0.23 -0.04 2.34 1.70 1no7A1 ASN 1018 H -0.09 0.08 -0.16 -0.55 8.53 7.81 1no7A1 ASN 1018 HA -0.06 0.03 0.26 -0.75 4.76 4.23 1no7A1 ASN 1018 HB2 0.04 -0.08 0.02 -0.04 2.88 2.82 1no7A1 ASN 1018 HB3 0.16 0.14 -0.06 -0.04 2.79 2.99 1no7A1 ASN 1018 HD21 0.00 0.37 -0.15 -0.04 7.03 7.22 1no7A1 ASN 1018 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 1no7A1 ALA 1019 H 0.02 0.02 -0.40 -0.55 8.40 7.49 1no7A1 ALA 1019 HA 0.16 0.12 0.28 -0.75 4.34 4.14 1no7A1 ALA 1019 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1no7A1 LEU 1020 H -0.03 0.47 -0.10 -0.55 8.37 8.16 1no7A1 LEU 1020 HA -0.01 -0.06 0.23 -0.75 4.35 3.75 1no7A1 LEU 1020 HB2 -0.07 -0.10 -0.01 -0.04 1.64 1.41 1no7A1 LEU 1020 HB3 -0.14 0.11 -0.05 -0.04 1.64 1.52 1no7A1 LEU 1020 HG -0.20 -0.01 -0.23 -0.04 1.64 1.16 1no7A1 LEU 1020 HD13 -0.23 -0.04 0.04 -0.04 0.93 0.65 1no7A1 LEU 1020 HD23 -0.17 0.03 -0.04 -0.04 0.89 0.67 1no7A1 THR 1021 H -0.09 0.35 -1.07 -0.55 8.28 6.93 1no7A1 THR 1021 HA -0.15 0.03 0.36 -0.75 4.39 3.88 1no7A1 THR 1021 HB -0.20 0.26 0.17 -0.04 4.32 4.50 1no7A1 THR 1021 HG23 -0.05 -0.04 -0.24 -0.04 1.22 0.84 1no7A1 TYR 1022 H -0.10 0.47 0.14 -0.55 8.29 8.24 1no7A1 TYR 1022 HA 0.04 -0.05 0.31 -0.75 4.56 4.10 1no7A1 TYR 1022 HB2 0.03 0.07 0.11 -0.04 3.06 3.23 1no7A1 TYR 1022 HB3 0.04 0.03 -0.04 -0.04 2.98 2.97 1no7A1 TYR 1022 HD2 0.02 -0.00 -0.03 -0.04 7.15 7.09 1no7A1 TYR 1022 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.68 1no7A1 ALA 1023 H 0.11 0.58 -0.37 -0.55 8.40 8.17 1no7A1 ALA 1023 HA 0.06 0.00 0.37 -0.75 4.34 4.02 1no7A1 ALA 1023 HB3 0.08 0.03 -0.07 -0.04 1.41 1.42 1no7A1 LEU 1024 H 0.03 0.51 -0.13 -0.55 8.37 8.23 1no7A1 LEU 1024 HA 0.07 -0.04 0.35 -0.75 4.35 3.98 1no7A1 LEU 1024 HB2 0.04 0.16 0.22 -0.04 1.64 2.01 1no7A1 LEU 1024 HB3 0.34 -0.03 -0.03 -0.04 1.64 1.88 1no7A1 LEU 1024 HG -0.16 -0.09 0.04 -0.04 1.64 1.38 1no7A1 LEU 1024 HD13 -0.17 0.17 0.07 -0.04 0.93 0.96 1no7A1 LEU 1024 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 1no7A1 MET 1025 H 0.11 0.55 -0.09 -0.55 8.47 8.49 1no7A1 MET 1025 HA 0.18 -0.05 0.26 -0.75 4.52 4.16 1no7A1 MET 1025 HB2 0.02 -0.04 0.01 -0.04 2.15 2.10 1no7A1 MET 1025 HB3 0.16 0.12 0.01 -0.04 2.03 2.28 1no7A1 MET 1025 HG2 -0.04 -0.03 0.01 -0.04 2.63 2.52 1no7A1 MET 1025 HG3 -0.01 0.02 -0.08 -0.04 2.56 2.45 1no7A1 MET 1025 HE3 -0.57 -0.01 -0.03 -0.04 2.10 1.45 1no7A1 ALA 1026 H 0.21 0.59 -0.49 -0.55 8.40 8.17 1no7A1 ALA 1026 HA 0.58 0.00 0.44 -0.75 4.34 4.61 1no7A1 ALA 1026 HB3 0.15 0.04 0.08 -0.04 1.41 1.64 1no7A1 GLY 1027 H 0.08 0.55 0.15 -0.55 8.43 8.66 1no7A1 GLY 1027 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.76 1no7A1 GLY 1027 HA3 -0.11 0.02 0.34 -0.51 4.01 3.75 1no7A1 TYR 1028 H 0.13 0.37 -1.00 -0.55 8.29 7.24 1no7A1 TYR 1028 HA -0.19 0.02 0.56 -0.75 4.56 4.20 1no7A1 TYR 1028 HB2 -0.02 0.29 0.07 -0.04 3.06 3.35 1no7A1 TYR 1028 HB3 -0.23 -0.29 0.18 -0.04 2.98 2.60 1no7A1 TYR 1028 HD2 -0.10 0.15 -0.27 -0.04 7.15 6.88 1no7A1 TYR 1028 HE2 -0.18 -0.03 -0.12 -0.04 6.85 6.49 1no7A1 PHE 1029 H 0.12 0.57 -0.19 -0.55 8.34 8.29 1no7A1 PHE 1029 HA -0.44 -0.04 0.80 -0.75 4.62 4.19 1no7A1 PHE 1029 HB2 -0.03 0.01 0.16 -0.04 3.15 3.25 1no7A1 PHE 1029 HB3 0.01 0.02 0.16 -0.04 3.06 3.21 1no7A1 PHE 1029 HD2 0.10 0.30 0.22 -0.04 7.28 7.86 1no7A1 PHE 1029 HE2 0.25 -0.00 -0.04 -0.04 7.38 7.54 1no7A1 PHE 1029 HZ 0.34 0.04 -0.13 -0.04 7.32 7.53 1no7A1 LYS 1030 H 0.17 0.41 0.13 -0.55 8.42 8.57 1no7A1 LYS 1030 HA -0.03 0.20 0.43 -0.75 4.32 4.16 1no7A1 LYS 1030 HB2 0.18 -0.03 0.12 -0.04 1.87 2.10 1no7A1 LYS 1030 HB3 0.21 -0.29 0.24 -0.04 1.79 1.90 1no7A1 LYS 1030 HG2 0.02 -0.13 -0.38 -0.04 1.46 0.94 1no7A1 LYS 1030 HG3 0.13 0.20 -0.51 -0.04 1.46 1.23 1no7A1 LYS 1030 HD2 0.21 -0.13 0.03 -0.04 1.69 1.76 1no7A1 LYS 1030 HD3 0.02 0.01 -0.15 -0.04 1.68 1.52 1no7A1 LYS 1030 HE2 0.06 0.08 -0.36 -0.04 2.99 2.72 1no7A1 LYS 1030 HE3 0.12 0.01 -0.04 -0.04 2.99 3.04 1no7A1 ILE 1031 H 0.24 -0.07 0.28 -0.55 8.25 8.15 1no7A1 ILE 1031 HA 0.14 0.12 0.77 -0.75 4.18 4.46 1no7A1 ILE 1031 HB -0.08 0.46 -0.11 -0.04 1.89 2.11 1no7A1 ILE 1031 HG12 0.08 -0.12 0.00 -0.04 1.49 1.42 1no7A1 ILE 1031 HG13 0.04 0.05 -0.14 -0.04 1.21 1.11 1no7A1 ILE 1031 HG23 0.52 -0.02 -0.15 -0.04 0.93 1.25 1no7A1 ILE 1031 HD13 -0.08 0.02 -0.35 -0.04 0.88 0.43 1no7A1 SER 1032 H 0.42 -0.06 0.20 -0.55 8.46 8.47 1no7A1 SER 1032 HA 0.13 0.18 0.44 -0.75 4.49 4.49 1no7A1 SER 1032 HB2 -0.01 0.19 0.18 -0.04 3.95 4.27 1no7A1 SER 1032 HB3 0.22 0.06 0.17 -0.04 3.93 4.34 1no7A1 PRO 1033 HA 0.06 0.13 0.41 -0.51 4.44 4.54 1no7A1 PRO 1033 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1no7A1 PRO 1033 HB3 0.02 0.08 0.15 -0.04 2.02 2.22 1no7A1 PRO 1033 HG2 0.01 -0.18 0.19 -0.04 2.03 2.01 1no7A1 PRO 1033 HG3 -0.02 0.07 0.14 -0.04 2.03 2.19 1no7A1 PRO 1033 HD2 -0.03 0.19 0.32 -0.04 3.68 4.11 1no7A1 PRO 1033 HD3 -0.01 0.18 0.25 -0.04 3.65 4.03 1no7A1 VAL 1034 H 0.07 0.16 -0.09 -0.55 8.24 7.83 1no7A1 VAL 1034 HA 0.14 0.05 0.32 -0.75 4.13 3.89 1no7A1 VAL 1034 HB 0.18 0.05 -0.04 -0.04 2.12 2.26 1no7A1 VAL 1034 HG13 0.24 0.00 -0.04 -0.04 0.97 1.13 1no7A1 VAL 1034 HG23 0.06 0.01 0.08 -0.04 0.95 1.06 1no7A1 ALA 1035 H 0.18 0.07 -0.37 -0.55 8.40 7.74 1no7A1 ALA 1035 HA 0.26 -0.00 0.37 -0.75 4.34 4.21 1no7A1 ALA 1035 HB3 0.20 0.11 -0.06 -0.04 1.41 1.62 1no7A1 LEU 1036 H 0.14 0.58 -0.24 -0.55 8.37 8.31 1no7A1 LEU 1036 HA 0.10 0.01 0.29 -0.75 4.35 3.99 1no7A1 LEU 1036 HB2 0.08 0.09 0.10 -0.04 1.64 1.86 1no7A1 LEU 1036 HB3 0.03 -0.07 -0.06 -0.04 1.64 1.50 1no7A1 LEU 1036 HG 0.01 -0.03 -0.02 -0.04 1.64 1.57 1no7A1 LEU 1036 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 1no7A1 LEU 1036 HD23 0.11 0.05 -0.15 -0.04 0.89 0.86 1no7A1 HIS 1037 H 0.17 0.50 -0.30 -0.55 8.41 8.24 1no7A1 HIS 1037 HA -0.03 -0.03 0.38 -0.75 4.63 4.21 1no7A1 HIS 1037 HB2 -0.04 -0.06 0.07 -0.04 3.26 3.19 1no7A1 HIS 1037 HB3 -0.08 0.25 0.30 -0.04 3.20 3.63 1no7A1 HIS 1037 HD2 -0.06 0.01 0.05 -0.04 6.97 6.93 1no7A1 HIS 1037 HE1 -0.12 -0.03 -0.04 -0.04 7.75 7.51 1no7A1 HIS 1038 H 0.02 0.58 0.04 -0.55 8.41 8.50 1no7A1 HIS 1038 HA -0.24 -0.09 0.32 -0.75 4.63 3.86 1no7A1 HIS 1038 HB2 0.06 0.16 0.28 -0.04 3.26 3.72 1no7A1 HIS 1038 HB3 0.04 0.12 -0.00 -0.04 3.20 3.31 1no7A1 HIS 1038 HD2 0.09 0.09 -0.16 -0.04 6.97 6.94 1no7A1 HIS 1038 HE1 0.03 0.11 0.09 -0.04 7.75 7.94 1no7A1 GLN 1039 H 0.13 0.74 0.13 -0.55 8.47 8.93 1no7A1 GLN 1039 HA -0.17 0.07 0.38 -0.75 4.36 3.89 1no7A1 GLN 1039 HB2 0.11 -0.00 0.05 -0.04 2.15 2.28 1no7A1 GLN 1039 HB3 -0.06 -0.10 0.03 -0.04 2.02 1.85 1no7A1 GLN 1039 HG2 -0.53 0.01 0.09 -0.04 2.40 1.93 1no7A1 GLN 1039 HG3 0.06 0.07 0.14 -0.04 2.39 2.61 1no7A1 GLN 1039 HE21 0.16 0.17 -0.05 -0.04 6.97 7.21 1no7A1 GLN 1039 HE22 -0.01 -0.07 -0.04 -0.04 7.69 7.52 1no7A1 LEU 1040 H 0.03 0.62 -0.49 -0.55 8.37 7.98 1no7A1 LEU 1040 HA 0.02 -0.08 0.45 -0.75 4.35 3.98 1no7A1 LEU 1040 HB2 0.04 0.31 0.30 -0.04 1.64 2.24 1no7A1 LEU 1040 HB3 0.01 -0.11 -0.00 -0.04 1.64 1.50 1no7A1 LEU 1040 HG -0.04 -0.01 0.06 -0.04 1.64 1.61 1no7A1 LEU 1040 HD13 0.00 -0.04 -0.09 -0.04 0.93 0.76 1no7A1 LEU 1040 HD23 -0.05 -0.04 0.01 -0.04 0.89 0.77 1no7A1 LYS 1041 H -0.05 0.65 0.18 -0.55 8.42 8.64 1no7A1 LYS 1041 HA -0.01 -0.05 0.40 -0.75 4.32 3.90 1no7A1 LYS 1041 HB2 -0.14 0.04 0.18 -0.04 1.87 1.92 1no7A1 LYS 1041 HB3 -0.04 -0.06 -0.04 -0.04 1.79 1.61 1no7A1 LYS 1041 HG2 -0.03 0.08 0.08 -0.04 1.46 1.55 1no7A1 LYS 1041 HG3 -0.32 -0.11 -0.04 -0.04 1.46 0.95 1no7A1 LYS 1041 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1no7A1 LYS 1041 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1no7A1 LYS 1041 HE2 0.22 -0.05 -0.02 -0.04 2.99 3.10 1no7A1 LYS 1041 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.98 1no7A1 THR 1042 H -0.01 0.50 -0.09 -0.55 8.28 8.13 1no7A1 THR 1042 HA 0.07 -0.04 0.38 -0.75 4.39 4.04 1no7A1 THR 1042 HB 0.38 0.17 0.10 -0.04 4.32 4.92 1no7A1 THR 1042 HG23 0.15 -0.09 -0.24 -0.04 1.22 1.00 1no7A1 GLY 1043 H -0.12 0.21 -0.49 -0.55 8.43 7.48 1no7A1 GLY 1043 HA2 -0.10 0.03 0.27 -0.51 4.01 3.70 1no7A1 GLY 1043 HA3 -0.11 0.06 0.72 -0.51 4.01 4.18 1no7A1 LEU 1044 H -0.35 0.87 0.26 -0.55 8.37 8.61 1no7A1 LEU 1044 HA -1.09 0.07 0.41 -0.75 4.35 2.99 1no7A1 LEU 1044 HB2 -0.77 0.01 0.17 -0.04 1.64 1.02 1no7A1 LEU 1044 HB3 -0.56 -0.15 0.11 -0.04 1.64 0.99 1no7A1 LEU 1044 HG -0.88 -0.05 -0.17 -0.04 1.64 0.50 1no7A1 LEU 1044 HD13 -0.49 0.01 -0.00 -0.04 0.93 0.41 1no7A1 LEU 1044 HD23 -1.26 -0.00 0.02 -0.04 0.89 -0.39 1no7A1 HIS 1045 H 0.03 0.02 -0.14 -0.55 8.41 7.78 1no7A1 HIS 1045 HA -0.06 0.18 0.39 -0.75 4.63 4.40 1no7A1 HIS 1045 HB2 -0.06 -0.01 0.01 -0.04 3.26 3.16 1no7A1 HIS 1045 HB3 -0.02 0.00 0.00 -0.04 3.20 3.14 1no7A1 HIS 1045 HD2 0.02 0.01 -0.07 -0.04 6.97 6.88 1no7A1 HIS 1045 HE1 -0.11 -0.01 -0.07 -0.04 7.75 7.52